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 3f97_1_A DATA FIRST_RESID 54 DATA SEQUENCE TKIPRGNGPY SVGCTDLMFD HTNKGTFLRL YYPSQDNDRL DTLWIPNKEY DATA SEQUENCE FWGLSKFLGT HWLMGNILRL LFGSMTTPAN WNSPLRPGEK YPLVVFSHGL DATA SEQUENCE GAFRTLYSAI GIDLASHGFI VAAVEHRDRS ASATYYFKDQ SAAEIGDKSW DATA SEQUENCE LYLRTLKQEE ETHIRNEQVR QRAKECSQAL SLILDIDHGK PVKNALDLKF DATA SEQUENCE DMEQLKDSID REKIAVIGHS FGGATVIQTL SEDQRFRCGI ALDAWMFPLG DATA SEQUENCE DEVYSRIPQP LFFINSEYFQ YPANIIKMKK CYSPDKERKM ITIRGSVHQN DATA SEQUENCE FADFTFATGK IIGHMLKLKG DIDSNVAIDL SNKASLAFLQ KHLGLHKDFD DATA SEQUENCE QWDCLIEGDD ENLIPGTNIN TT 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 54 T HA 0.000 nan 4.350 nan 0.000 0.228 54 T C 0.000 174.605 174.700 -0.159 0.000 1.109 54 T CA 0.000 62.018 62.100 -0.137 0.000 1.349 54 T CB 0.000 68.752 68.868 -0.193 0.000 0.612 55 K N 0.770 121.062 120.400 -0.181 0.000 2.358 55 K HA 0.312 4.684 4.320 0.087 0.000 0.197 55 K C 0.486 176.873 176.600 -0.355 0.000 1.025 55 K CA -0.098 56.087 56.287 -0.169 0.000 1.104 55 K CB 0.391 32.867 32.500 -0.042 0.000 0.855 55 K HN 0.570 nan 8.250 nan 0.000 0.531 56 I N 5.098 125.375 120.570 -0.489 0.000 2.598 56 I HA -0.014 4.208 4.170 0.087 0.000 0.284 56 I C -1.941 173.776 176.117 -0.666 0.000 1.140 56 I CA -1.571 59.260 61.300 -0.782 0.000 1.420 56 I CB 0.271 37.870 38.000 -0.669 0.000 1.387 56 I HN -0.145 nan 8.210 nan 0.000 0.553 57 P HA 0.136 nan 4.420 nan 0.000 0.271 57 P C -0.548 176.540 177.300 -0.353 0.000 1.216 57 P CA -0.309 62.491 63.100 -0.501 0.000 0.776 57 P CB 0.548 31.952 31.700 -0.494 0.000 0.881 58 R N 1.027 121.384 120.500 -0.238 0.000 2.734 58 R HA 0.262 4.654 4.340 0.087 0.000 0.266 58 R C 1.196 177.401 176.300 -0.160 0.000 1.044 58 R CA 0.186 56.182 56.100 -0.174 0.000 1.128 58 R CB -0.009 30.218 30.300 -0.121 0.000 1.010 58 R HN 0.591 nan 8.270 nan 0.000 0.461 59 G N 1.144 109.863 108.800 -0.136 0.000 2.432 59 G HA2 -0.101 3.911 3.960 0.087 0.000 0.239 59 G HA3 -0.101 3.911 3.960 0.087 0.000 0.239 59 G C 0.360 175.208 174.900 -0.087 0.000 1.291 59 G CA -0.457 44.578 45.100 -0.109 0.000 0.863 59 G HN 0.620 nan 8.290 nan 0.000 0.560 60 N N 1.026 119.697 118.700 -0.048 0.000 2.463 60 N HA 0.014 4.806 4.740 0.087 0.000 0.181 60 N C 1.473 176.923 175.510 -0.101 0.000 1.078 60 N CA 0.569 53.614 53.050 -0.008 0.000 0.902 60 N CB 0.319 38.867 38.487 0.101 0.000 0.970 60 N HN 0.578 nan 8.380 nan 0.000 0.451 61 G N 1.181 109.712 108.800 -0.449 0.000 2.580 61 G HA2 0.223 4.235 3.960 0.087 0.000 0.278 61 G HA3 0.223 4.235 3.960 0.087 0.000 0.278 61 G C -1.400 173.401 174.900 -0.165 0.000 1.212 61 G CA -0.765 43.964 45.100 -0.619 0.000 0.939 61 G HN 0.006 nan 8.290 nan 0.000 0.513 62 P HA 0.018 nan 4.420 nan 0.000 0.231 62 P C -0.364 176.853 177.300 -0.138 0.000 1.168 62 P CA 0.542 63.580 63.100 -0.103 0.000 0.779 62 P CB 0.155 31.758 31.700 -0.161 0.000 0.844 63 Y N 1.215 121.503 120.300 -0.020 0.000 2.299 63 Y HA 0.201 4.803 4.550 0.085 0.000 0.326 63 Y C 1.623 177.504 175.900 -0.031 0.000 1.164 63 Y CA -0.596 57.502 58.100 -0.003 0.000 1.234 63 Y CB 0.524 38.990 38.460 0.010 0.000 1.219 63 Y HN -0.110 nan 8.280 nan 0.000 0.497 64 S N 1.297 117.078 115.700 0.134 0.000 2.585 64 S HA 0.539 5.061 4.470 0.087 0.000 0.273 64 S C -0.575 174.047 174.600 0.036 0.000 1.339 64 S CA -0.892 57.345 58.200 0.062 0.000 1.028 64 S CB 1.032 64.264 63.200 0.053 0.000 0.906 64 S HN 0.382 nan 8.310 nan 0.000 0.528 65 V N 1.811 121.706 119.914 -0.031 0.000 2.495 65 V HA 0.730 4.902 4.120 0.087 0.000 0.298 65 V C 0.823 176.787 176.094 -0.216 0.000 1.031 65 V CA -0.354 61.871 62.300 -0.125 0.000 0.871 65 V CB 1.400 33.164 31.823 -0.098 0.000 0.988 65 V HN 1.159 nan 8.190 nan 0.000 0.432 66 G N 1.726 110.190 108.800 -0.561 0.000 2.471 66 G HA2 0.599 4.611 3.960 0.087 0.000 0.332 66 G HA3 0.599 4.611 3.960 0.087 0.000 0.332 66 G C -1.126 173.187 174.900 -0.977 0.000 1.176 66 G CA -0.507 44.123 45.100 -0.782 0.000 0.949 66 G HN 0.879 nan 8.290 nan 0.000 0.488 67 C N -0.027 119.015 119.300 -0.430 0.000 2.783 67 C HA 0.904 5.416 4.460 0.087 0.000 0.312 67 C C -0.087 174.771 174.990 -0.220 0.000 1.182 67 C CA -0.087 58.806 59.018 -0.208 0.000 1.432 67 C CB 1.005 28.788 27.740 0.072 0.000 1.933 67 C HN 1.027 nan 8.230 nan 0.000 0.473 68 T N 2.497 116.867 114.554 -0.307 0.000 2.762 68 T HA 0.546 4.948 4.350 0.087 0.000 0.301 68 T C -2.106 172.436 174.700 -0.263 0.000 1.299 68 T CA -0.226 61.495 62.100 -0.633 0.000 1.005 68 T CB 1.759 70.156 68.868 -0.785 0.000 1.377 68 T HN 0.770 nan 8.240 nan 0.000 0.504 69 D N 1.275 121.605 120.400 -0.116 0.000 2.342 69 D HA 0.637 5.329 4.640 0.087 0.000 0.243 69 D C -1.169 175.197 176.300 0.110 0.000 1.019 69 D CA -0.275 53.790 54.000 0.108 0.000 0.864 69 D CB 2.220 43.244 40.800 0.374 0.000 1.315 69 D HN 0.369 nan 8.370 nan 0.000 0.468 70 L N 1.598 122.925 121.223 0.172 0.000 2.438 70 L HA 0.579 4.971 4.340 0.087 0.000 0.270 70 L C -1.613 175.431 176.870 0.290 0.000 0.972 70 L CA -0.393 54.554 54.840 0.178 0.000 0.831 70 L CB 1.774 43.892 42.059 0.098 0.000 1.273 70 L HN 0.380 nan 8.230 nan 0.000 0.405 71 M N 5.985 125.726 119.600 0.235 0.000 2.142 71 M HA 0.555 5.087 4.480 0.087 0.000 0.299 71 M C -2.219 174.240 176.300 0.264 0.000 0.960 71 M CA -0.497 54.907 55.300 0.173 0.000 0.920 71 M CB 1.291 33.828 32.600 -0.106 0.000 1.541 71 M HN 0.718 nan 8.290 nan 0.000 0.429 72 F N 4.577 124.560 119.950 0.055 0.000 2.639 72 F HA 0.309 4.887 4.527 0.086 0.000 0.326 72 F C -0.732 175.078 175.800 0.017 0.000 1.150 72 F CA -0.690 57.337 58.000 0.045 0.000 1.057 72 F CB 1.105 40.134 39.000 0.048 0.000 1.300 72 F HN 0.731 nan 8.300 nan 0.000 0.486 73 D N 3.220 123.216 120.400 -0.674 0.000 2.346 73 D HA -0.002 4.690 4.640 0.087 0.000 0.249 73 D C 1.344 177.450 176.300 -0.323 0.000 1.308 73 D CA 0.456 53.921 54.000 -0.891 0.000 0.987 73 D CB 0.068 40.344 40.800 -0.873 0.000 1.114 73 D HN 0.696 nan 8.370 nan 0.000 0.529 74 H N -2.512 116.473 119.070 -0.142 0.000 2.555 74 H HA 0.033 4.641 4.556 0.087 0.000 0.269 74 H C 0.456 175.850 175.328 0.110 0.000 0.988 74 H CA 0.681 56.774 56.048 0.074 0.000 1.178 74 H CB -0.885 28.944 29.762 0.113 0.000 1.373 74 H HN 0.472 nan 8.280 nan 0.000 0.588 75 T N 0.265 114.583 114.554 -0.393 0.000 2.824 75 T HA -0.003 4.399 4.350 0.087 0.000 0.277 75 T C 1.491 176.062 174.700 -0.215 0.000 0.975 75 T CA -0.292 61.669 62.100 -0.230 0.000 0.966 75 T CB 1.066 69.721 68.868 -0.355 0.000 1.054 75 T HN 0.384 nan 8.240 nan 0.000 0.533 76 N N 0.288 118.718 118.700 -0.450 0.000 2.520 76 N HA -0.106 4.685 4.740 0.087 0.000 0.185 76 N C 1.014 176.310 175.510 -0.356 0.000 1.068 76 N CA 0.778 53.399 53.050 -0.714 0.000 0.911 76 N CB -0.287 37.456 38.487 -1.240 0.000 0.961 76 N HN 0.700 nan 8.380 nan 0.000 0.446 77 K N -0.221 120.021 120.400 -0.264 0.000 2.358 77 K HA 0.195 4.567 4.320 0.087 0.000 0.197 77 K C 1.063 177.574 176.600 -0.147 0.000 1.025 77 K CA -0.034 56.146 56.287 -0.178 0.000 1.104 77 K CB 0.697 33.103 32.500 -0.156 0.000 0.855 77 K HN 0.179 nan 8.250 nan 0.000 0.531 78 G N 0.498 109.194 108.800 -0.173 0.000 2.588 78 G HA2 0.108 4.120 3.960 0.087 0.000 0.278 78 G HA3 0.108 4.120 3.960 0.087 0.000 0.278 78 G C -0.433 174.437 174.900 -0.050 0.000 1.307 78 G CA -0.295 44.718 45.100 -0.145 0.000 1.016 78 G HN -0.052 nan 8.290 nan 0.000 0.503 79 T N 0.265 114.826 114.554 0.011 0.000 2.867 79 T HA 0.477 4.879 4.350 0.087 0.000 0.282 79 T C -1.397 173.406 174.700 0.171 0.000 1.000 79 T CA 0.024 62.174 62.100 0.083 0.000 1.042 79 T CB 1.087 70.015 68.868 0.101 0.000 0.973 79 T HN 0.276 nan 8.240 nan 0.000 0.465 80 F N 5.309 125.235 119.950 -0.040 0.000 2.539 80 F HA 0.725 5.305 4.527 0.088 0.000 0.318 80 F C -1.660 174.116 175.800 -0.040 0.000 1.135 80 F CA -2.129 55.838 58.000 -0.055 0.000 0.915 80 F CB 0.827 39.745 39.000 -0.135 0.000 1.176 80 F HN 0.448 nan 8.300 nan 0.000 0.440 81 L N 3.314 124.589 121.223 0.086 0.000 2.465 81 L HA 0.698 5.090 4.340 0.087 0.000 0.257 81 L C -1.371 175.421 176.870 -0.130 0.000 0.988 81 L CA -1.097 53.682 54.840 -0.103 0.000 0.827 81 L CB 2.019 44.074 42.059 -0.006 0.000 1.397 81 L HN 0.647 nan 8.230 nan 0.000 0.410 82 R N 1.809 122.197 120.500 -0.186 0.000 2.294 82 R HA 0.734 5.126 4.340 0.087 0.000 0.319 82 R C -1.516 174.607 176.300 -0.295 0.000 0.984 82 R CA -0.566 55.395 56.100 -0.231 0.000 0.861 82 R CB 1.114 31.245 30.300 -0.282 0.000 1.104 82 R HN 0.856 nan 8.270 nan 0.000 0.451 83 L N 5.518 126.560 121.223 -0.302 0.000 2.295 83 L HA 0.415 4.807 4.340 0.087 0.000 0.285 83 L C -1.133 175.547 176.870 -0.318 0.000 1.035 83 L CA -0.789 53.933 54.840 -0.198 0.000 0.806 83 L CB 1.082 43.066 42.059 -0.126 0.000 1.214 83 L HN 0.734 nan 8.230 nan 0.000 0.426 84 Y N 3.611 123.938 120.300 0.045 0.000 2.377 84 Y HA 0.536 5.138 4.550 0.087 0.000 0.339 84 Y C -0.327 175.559 175.900 -0.023 0.000 1.011 84 Y CA -0.724 57.324 58.100 -0.086 0.000 1.093 84 Y CB 1.490 39.891 38.460 -0.099 0.000 1.201 84 Y HN 0.410 nan 8.280 nan 0.000 0.455 85 Y N -0.013 120.303 120.300 0.028 0.000 2.624 85 Y HA 0.712 5.314 4.550 0.086 0.000 0.334 85 Y C -3.485 172.342 175.900 -0.122 0.000 1.155 85 Y CA -3.823 54.225 58.100 -0.086 0.000 1.046 85 Y CB 0.964 39.362 38.460 -0.103 0.000 1.316 85 Y HN 0.246 nan 8.280 nan 0.000 0.457 86 P HA 0.208 nan 4.420 nan 0.000 0.271 86 P C -0.627 176.745 177.300 0.120 0.000 1.226 86 P CA 0.024 63.037 63.100 -0.146 0.000 0.765 86 P CB 1.077 32.445 31.700 -0.552 0.000 0.835 87 S N 1.892 117.671 115.700 0.132 0.000 2.593 87 S HA 0.278 4.800 4.470 0.087 0.000 0.297 87 S C 1.124 175.843 174.600 0.198 0.000 1.112 87 S CA -0.369 57.962 58.200 0.219 0.000 1.043 87 S CB 1.817 65.093 63.200 0.126 0.000 1.054 87 S HN 0.275 nan 8.310 nan 0.000 0.516 88 Q N 1.257 121.176 119.800 0.199 0.000 2.020 88 Q HA -0.022 4.370 4.340 0.087 0.000 0.202 88 Q C -0.347 175.723 176.000 0.116 0.000 0.982 88 Q CA 1.988 57.883 55.803 0.153 0.000 0.838 88 Q CB -0.153 28.661 28.738 0.127 0.000 0.899 88 Q HN 0.846 nan 8.270 nan 0.000 0.423 89 D N -1.036 119.428 120.400 0.107 0.000 2.414 89 D HA 0.226 4.918 4.640 0.087 0.000 0.241 89 D C -0.814 175.529 176.300 0.071 0.000 1.008 89 D CA -0.524 53.523 54.000 0.079 0.000 1.001 89 D CB 0.718 41.560 40.800 0.070 0.000 1.277 89 D HN 0.250 nan 8.370 nan 0.000 0.538 90 N N 0.535 119.267 118.700 0.053 0.000 2.696 90 N HA 0.053 4.845 4.740 0.087 0.000 0.308 90 N C -0.543 174.990 175.510 0.038 0.000 1.915 90 N CA -0.241 52.834 53.050 0.041 0.000 0.906 90 N CB 0.496 39.000 38.487 0.028 0.000 1.284 90 N HN 0.144 nan 8.380 nan 0.000 0.488 91 D N 0.975 121.404 120.400 0.050 0.000 2.194 91 D HA -0.006 4.686 4.640 0.087 0.000 0.204 91 D C 0.414 176.742 176.300 0.046 0.000 0.964 91 D CA 1.138 55.166 54.000 0.048 0.000 0.846 91 D CB 0.445 41.279 40.800 0.057 0.000 0.962 91 D HN 0.608 nan 8.370 nan 0.000 0.490 92 R N -0.795 119.737 120.500 0.053 0.000 2.728 92 R HA 0.324 4.716 4.340 0.087 0.000 0.259 92 R C -1.401 174.932 176.300 0.054 0.000 1.057 92 R CA -0.639 55.490 56.100 0.048 0.000 0.908 92 R CB 0.261 30.593 30.300 0.054 0.000 1.259 92 R HN -0.194 nan 8.270 nan 0.000 0.472 93 L N 2.940 124.183 121.223 0.033 0.000 2.422 93 L HA 0.267 4.659 4.340 0.087 0.000 0.256 93 L C -0.055 176.835 176.870 0.033 0.000 1.202 93 L CA -0.327 54.529 54.840 0.026 0.000 1.119 93 L CB 0.255 42.309 42.059 -0.009 0.000 1.383 93 L HN 0.755 nan 8.230 nan 0.000 0.411 94 D N -1.397 119.045 120.400 0.071 0.000 2.479 94 D HA 0.010 4.702 4.640 0.087 0.000 0.218 94 D C 0.451 176.770 176.300 0.030 0.000 1.177 94 D CA -0.290 53.745 54.000 0.058 0.000 0.830 94 D CB 0.167 41.016 40.800 0.083 0.000 1.014 94 D HN 0.077 nan 8.370 nan 0.000 0.503 95 T N 1.659 116.250 114.554 0.062 0.000 2.870 95 T HA 0.168 4.570 4.350 0.087 0.000 0.300 95 T C 0.085 174.734 174.700 -0.084 0.000 0.989 95 T CA -0.442 61.651 62.100 -0.012 0.000 1.139 95 T CB 0.868 69.839 68.868 0.172 0.000 0.920 95 T HN 0.072 nan 8.240 nan 0.000 0.537 96 L N 4.423 125.499 121.223 -0.245 0.000 2.360 96 L HA 0.238 4.630 4.340 0.087 0.000 0.276 96 L C 0.605 177.487 176.870 0.020 0.000 1.121 96 L CA -0.297 54.483 54.840 -0.101 0.000 0.845 96 L CB 0.500 42.457 42.059 -0.169 0.000 1.143 96 L HN 0.820 nan 8.230 nan 0.000 0.452 97 W N 6.209 127.460 121.300 -0.081 0.000 2.378 97 W HA 0.045 4.756 4.660 0.085 0.000 0.313 97 W C 0.384 176.858 176.519 -0.075 0.000 1.197 97 W CA 0.737 58.032 57.345 -0.084 0.000 1.304 97 W CB 0.001 29.400 29.460 -0.101 0.000 1.148 97 W HN 0.342 nan 8.180 nan 0.000 0.494 98 I N 2.688 123.172 120.570 -0.144 0.000 2.405 98 I HA 0.156 4.378 4.170 0.087 0.000 0.280 98 I C -1.379 174.680 176.117 -0.096 0.000 1.027 98 I CA -1.729 59.366 61.300 -0.341 0.000 1.161 98 I CB 1.998 39.607 38.000 -0.652 0.000 1.300 98 I HN -0.181 nan 8.210 nan 0.000 0.463 99 P HA 0.046 nan 4.420 nan 0.000 0.236 99 P C -0.347 177.029 177.300 0.127 0.000 1.177 99 P CA 0.706 63.833 63.100 0.044 0.000 0.773 99 P CB 0.416 32.153 31.700 0.062 0.000 0.878 100 N N -0.051 118.757 118.700 0.180 0.000 2.277 100 N HA 0.079 4.870 4.740 0.087 0.000 0.286 100 N C 0.849 176.274 175.510 -0.142 0.000 1.140 100 N CA -0.501 52.577 53.050 0.048 0.000 0.799 100 N CB 2.320 40.860 38.487 0.088 0.000 1.596 100 N HN -0.058 nan 8.380 nan 0.000 0.473 101 K N 0.445 120.665 120.400 -0.300 0.000 2.209 101 K HA -0.082 4.290 4.320 0.087 0.000 0.204 101 K C 0.530 176.533 176.600 -0.995 0.000 1.048 101 K CA 1.489 57.508 56.287 -0.447 0.000 0.940 101 K CB 0.093 32.264 32.500 -0.549 0.000 0.729 101 K HN 0.349 nan 8.250 nan 0.000 0.451 102 E N 0.539 119.947 120.200 -1.320 0.000 2.204 102 E HA -0.130 4.272 4.350 0.087 0.000 0.194 102 E C 1.416 177.513 176.600 -0.838 0.000 0.989 102 E CA 1.064 56.598 56.400 -1.444 0.000 0.824 102 E CB -0.279 27.950 29.700 -2.451 0.000 0.756 102 E HN 0.412 nan 8.360 nan 0.000 0.477 103 Y N -0.920 118.971 120.300 -0.681 0.000 2.224 103 Y HA -0.150 4.453 4.550 0.087 0.000 0.289 103 Y C 1.660 177.323 175.900 -0.394 0.000 1.146 103 Y CA 0.873 58.573 58.100 -0.666 0.000 1.182 103 Y CB -0.365 37.411 38.460 -1.140 0.000 0.983 103 Y HN 0.074 nan 8.280 nan 0.000 0.524 104 F N -2.171 117.744 119.950 -0.057 0.000 2.186 104 F HA -0.205 4.374 4.527 0.087 0.000 0.299 104 F C 1.769 177.671 175.800 0.170 0.000 1.090 104 F CA 0.670 58.708 58.000 0.063 0.000 1.307 104 F CB -0.933 38.075 39.000 0.012 0.000 1.019 104 F HN 0.080 nan 8.300 nan 0.000 0.489 105 W N 0.501 121.861 121.300 0.101 0.000 2.358 105 W HA -0.002 4.710 4.660 0.087 0.000 0.303 105 W C 2.596 179.121 176.519 0.011 0.000 1.208 105 W CA 1.050 58.394 57.345 -0.001 0.000 1.274 105 W CB -1.806 27.591 29.460 -0.104 0.000 1.138 105 W HN 0.057 nan 8.180 nan 0.000 0.515 106 G N 0.401 109.386 108.800 0.310 0.000 2.418 106 G HA2 -0.202 3.810 3.960 0.087 0.000 0.217 106 G HA3 -0.202 3.810 3.960 0.087 0.000 0.217 106 G C 1.693 176.782 174.900 0.315 0.000 1.158 106 G CA 0.862 46.166 45.100 0.341 0.000 0.771 106 G HN 0.188 nan 8.290 nan 0.000 0.545 107 L N 0.504 121.910 121.223 0.306 0.000 2.056 107 L HA -0.073 4.319 4.340 0.087 0.000 0.207 107 L C 3.120 180.151 176.870 0.269 0.000 1.078 107 L CA 1.247 56.279 54.840 0.320 0.000 0.749 107 L CB -0.403 41.828 42.059 0.285 0.000 0.901 107 L HN 0.344 nan 8.230 nan 0.000 0.433 108 S N -0.020 115.813 115.700 0.221 0.000 2.359 108 S HA -0.233 4.289 4.470 0.087 0.000 0.224 108 S C 2.015 176.661 174.600 0.078 0.000 1.035 108 S CA 1.594 59.868 58.200 0.123 0.000 1.018 108 S CB -0.030 63.239 63.200 0.115 0.000 0.876 108 S HN 0.314 nan 8.310 nan 0.000 0.448 109 K N -0.219 120.251 120.400 0.117 0.000 2.063 109 K HA -0.091 4.281 4.320 0.087 0.000 0.208 109 K C 1.841 178.530 176.600 0.148 0.000 1.048 109 K CA 1.605 57.949 56.287 0.094 0.000 0.928 109 K CB -0.435 32.122 32.500 0.094 0.000 0.713 109 K HN 0.441 nan 8.250 nan 0.000 0.442 110 F N 1.804 121.796 119.950 0.070 0.000 2.126 110 F HA -0.164 4.415 4.527 0.086 0.000 0.299 110 F C 1.558 177.368 175.800 0.017 0.000 1.096 110 F CA 1.419 59.458 58.000 0.066 0.000 1.255 110 F CB -0.255 38.803 39.000 0.096 0.000 0.997 110 F HN -0.092 nan 8.300 nan 0.000 0.479 111 L N -0.288 120.849 121.223 -0.144 0.000 2.465 111 L HA 0.110 4.502 4.340 0.087 0.000 0.224 111 L C 1.843 178.574 176.870 -0.232 0.000 1.145 111 L CA 0.791 55.462 54.840 -0.281 0.000 0.834 111 L CB -1.059 40.918 42.059 -0.136 0.000 0.944 111 L HN 0.478 nan 8.230 nan 0.000 0.451 112 G N 0.151 108.849 108.800 -0.171 0.000 2.143 112 G HA2 -0.294 3.718 3.960 0.087 0.000 0.249 112 G HA3 -0.294 3.718 3.960 0.087 0.000 0.249 112 G C 0.448 175.198 174.900 -0.251 0.000 0.981 112 G CA 0.461 45.464 45.100 -0.162 0.000 0.665 112 G HN 0.400 nan 8.290 nan 0.000 0.528 113 T N -2.131 112.241 114.554 -0.303 0.000 2.924 113 T HA 0.742 5.144 4.350 0.087 0.000 0.301 113 T C 0.735 175.101 174.700 -0.558 0.000 1.120 113 T CA 0.533 62.250 62.100 -0.639 0.000 0.940 113 T CB 1.040 69.694 68.868 -0.356 0.000 1.591 113 T HN 0.576 nan 8.240 nan 0.000 0.578 114 H N -2.699 116.388 119.070 0.028 0.000 3.917 114 H HA 0.463 5.071 4.556 0.087 0.000 0.340 114 H C 0.572 175.943 175.328 0.071 0.000 1.557 114 H CA -0.834 55.242 56.048 0.048 0.000 1.383 114 H CB -0.424 29.372 29.762 0.056 0.000 0.899 114 H HN 0.649 nan 8.280 nan 0.000 0.779 115 W N 0.397 121.743 121.300 0.077 0.000 2.443 115 W HA 0.120 4.832 4.660 0.087 0.000 0.296 115 W C 1.450 177.972 176.519 0.005 0.000 1.202 115 W CA 0.952 58.261 57.345 -0.059 0.000 1.312 115 W CB -0.324 29.052 29.460 -0.140 0.000 1.120 115 W HN 0.339 nan 8.180 nan 0.000 0.536 116 L N 0.244 121.494 121.223 0.044 0.000 2.093 116 L HA -0.222 4.170 4.340 0.087 0.000 0.208 116 L C 2.519 179.306 176.870 -0.139 0.000 1.085 116 L CA 1.419 56.173 54.840 -0.143 0.000 0.755 116 L CB -0.818 41.259 42.059 0.030 0.000 0.904 116 L HN 0.039 nan 8.230 nan 0.000 0.435 117 M N 0.245 119.849 119.600 0.007 0.000 2.108 117 M HA -0.122 4.410 4.480 0.087 0.000 0.261 117 M C 2.074 178.370 176.300 -0.007 0.000 1.066 117 M CA 2.064 57.374 55.300 0.017 0.000 1.107 117 M CB -1.072 31.559 32.600 0.052 0.000 1.356 117 M HN 0.157 nan 8.290 nan 0.000 0.406 118 G N 0.186 108.972 108.800 -0.022 0.000 2.476 118 G HA2 -0.287 3.725 3.960 0.087 0.000 0.218 118 G HA3 -0.287 3.725 3.960 0.087 0.000 0.218 118 G C 1.506 176.380 174.900 -0.042 0.000 1.164 118 G CA 1.256 46.402 45.100 0.076 0.000 0.768 118 G HN 0.603 nan 8.290 nan 0.000 0.560 119 N N 0.358 118.878 118.700 -0.300 0.000 2.188 119 N HA -0.041 4.751 4.740 0.087 0.000 0.184 119 N C 2.307 177.664 175.510 -0.255 0.000 1.018 119 N CA 0.934 53.776 53.050 -0.346 0.000 0.858 119 N CB -0.066 38.043 38.487 -0.631 0.000 0.989 119 N HN 0.335 nan 8.380 nan 0.000 0.426 120 I N 1.545 121.998 120.570 -0.194 0.000 2.179 120 I HA -0.257 3.965 4.170 0.087 0.000 0.242 120 I C 2.239 178.262 176.117 -0.157 0.000 1.088 120 I CA 0.976 62.189 61.300 -0.144 0.000 1.357 120 I CB -0.262 37.693 38.000 -0.076 0.000 1.051 120 I HN 0.058 nan 8.210 nan 0.000 0.409 121 L N 0.124 121.302 121.223 -0.076 0.000 2.042 121 L HA -0.229 4.163 4.340 0.087 0.000 0.210 121 L C 2.779 179.380 176.870 -0.449 0.000 1.076 121 L CA 1.374 56.235 54.840 0.035 0.000 0.749 121 L CB -0.620 41.653 42.059 0.357 0.000 0.893 121 L HN 0.233 nan 8.230 nan 0.000 0.432 122 R N 0.481 120.506 120.500 -0.790 0.000 2.075 122 R HA -0.142 4.250 4.340 0.087 0.000 0.232 122 R C 2.383 178.366 176.300 -0.528 0.000 1.126 122 R CA 1.207 56.644 56.100 -1.106 0.000 0.963 122 R CB -0.167 29.744 30.300 -0.649 0.000 0.858 122 R HN 0.301 nan 8.270 nan 0.000 0.435 123 L N 0.610 121.623 121.223 -0.351 0.000 2.042 123 L HA -0.225 4.167 4.340 0.087 0.000 0.210 123 L C 2.376 179.081 176.870 -0.274 0.000 1.076 123 L CA 1.297 55.989 54.840 -0.246 0.000 0.749 123 L CB -0.283 41.660 42.059 -0.193 0.000 0.893 123 L HN 0.308 nan 8.230 nan 0.000 0.432 124 L N -1.829 119.150 121.223 -0.407 0.000 2.072 124 L HA -0.161 4.231 4.340 0.087 0.000 0.205 124 L C 1.634 178.146 176.870 -0.598 0.000 1.079 124 L CA 1.304 55.749 54.840 -0.658 0.000 0.752 124 L CB -0.142 41.221 42.059 -1.160 0.000 0.906 124 L HN 0.170 nan 8.230 nan 0.000 0.436 125 F N -1.926 118.034 119.950 0.018 0.000 2.746 125 F HA 0.291 4.871 4.527 0.088 0.000 0.320 125 F C 2.039 177.989 175.800 0.250 0.000 1.097 125 F CA -0.015 58.119 58.000 0.223 0.000 1.195 125 F CB -0.637 38.665 39.000 0.502 0.000 1.056 125 F HN -0.143 nan 8.300 nan 0.000 0.562 126 G N 0.004 108.883 108.800 0.131 0.000 2.509 126 G HA2 -0.155 3.857 3.960 0.087 0.000 0.218 126 G HA3 -0.155 3.857 3.960 0.087 0.000 0.218 126 G C 1.399 176.409 174.900 0.184 0.000 1.124 126 G CA 1.243 46.450 45.100 0.177 0.000 0.776 126 G HN 0.398 nan 8.290 nan 0.000 0.547 127 S N -1.207 114.578 115.700 0.143 0.000 2.559 127 S HA 0.368 4.890 4.470 0.087 0.000 0.226 127 S C 0.802 175.478 174.600 0.127 0.000 1.000 127 S CA -0.469 57.793 58.200 0.104 0.000 0.948 127 S CB 0.002 63.231 63.200 0.048 0.000 0.870 127 S HN 0.256 nan 8.310 nan 0.000 0.497 128 M N 4.031 123.762 119.600 0.219 0.000 2.248 128 M HA 0.189 4.721 4.480 0.087 0.000 0.345 128 M C 0.258 176.659 176.300 0.168 0.000 1.243 128 M CA 0.384 55.806 55.300 0.203 0.000 1.090 128 M CB 0.717 33.520 32.600 0.339 0.000 1.683 128 M HN 0.445 nan 8.290 nan 0.000 0.450 129 T N 1.157 115.743 114.554 0.053 0.000 2.936 129 T HA 0.592 4.994 4.350 0.087 0.000 0.282 129 T C -0.205 174.458 174.700 -0.061 0.000 1.003 129 T CA -0.851 61.262 62.100 0.021 0.000 1.005 129 T CB 1.754 70.617 68.868 -0.008 0.000 1.097 129 T HN 0.723 nan 8.240 nan 0.000 0.532 130 T N 1.502 116.033 114.554 -0.038 0.000 2.893 130 T HA 0.556 4.958 4.350 0.087 0.000 0.291 130 T C -2.769 171.892 174.700 -0.066 0.000 1.028 130 T CA -2.262 59.769 62.100 -0.115 0.000 0.995 130 T CB 1.546 70.377 68.868 -0.062 0.000 1.051 130 T HN 0.538 nan 8.240 nan 0.000 0.470 131 P HA 0.433 nan 4.420 nan 0.000 0.237 131 P C -1.188 176.085 177.300 -0.046 0.000 1.788 131 P CA -0.189 62.860 63.100 -0.084 0.000 1.061 131 P CB -0.372 31.249 31.700 -0.132 0.000 1.967 132 A N 2.724 125.552 122.820 0.014 0.000 2.515 132 A HA 0.464 4.836 4.320 0.087 0.000 0.298 132 A C -0.299 177.333 177.584 0.079 0.000 1.059 132 A CA -0.833 51.226 52.037 0.036 0.000 0.698 132 A CB 1.135 20.196 19.000 0.102 0.000 1.289 132 A HN 0.217 nan 8.150 nan 0.000 0.404 133 N N 2.526 121.257 118.700 0.051 0.000 2.402 133 N HA 0.022 4.814 4.740 0.087 0.000 0.252 133 N C -0.645 174.972 175.510 0.178 0.000 1.118 133 N CA 0.088 53.200 53.050 0.104 0.000 0.945 133 N CB 0.671 39.198 38.487 0.067 0.000 1.147 133 N HN 0.764 nan 8.380 nan 0.000 0.495 134 W N 3.742 125.065 121.300 0.038 0.000 2.397 134 W HA -0.055 4.657 4.660 0.086 0.000 0.327 134 W C 0.198 176.791 176.519 0.123 0.000 1.421 134 W CA 0.370 57.752 57.345 0.063 0.000 1.288 134 W CB -0.166 29.333 29.460 0.065 0.000 1.312 134 W HN 0.727 nan 8.180 nan 0.000 0.559 135 N N 2.595 121.067 118.700 -0.380 0.000 2.753 135 N HA -0.263 4.529 4.740 0.087 0.000 0.251 135 N C 0.126 175.749 175.510 0.189 0.000 1.097 135 N CA 0.616 53.561 53.050 -0.175 0.000 0.786 135 N CB -1.039 37.263 38.487 -0.308 0.000 1.137 135 N HN 0.258 nan 8.380 nan 0.000 0.566 136 S N 0.749 116.589 115.700 0.234 0.000 2.558 136 S HA 0.167 4.689 4.470 0.087 0.000 0.288 136 S C -2.113 172.738 174.600 0.418 0.000 1.318 136 S CA -0.975 57.383 58.200 0.264 0.000 1.056 136 S CB 0.648 63.967 63.200 0.199 0.000 0.853 136 S HN -0.019 nan 8.310 nan 0.000 0.505 137 P HA 0.046 nan 4.420 nan 0.000 0.266 137 P C -0.567 176.911 177.300 0.297 0.000 1.195 137 P CA -0.379 62.816 63.100 0.160 0.000 0.768 137 P CB 0.304 32.038 31.700 0.057 0.000 0.838 138 L N 3.665 125.016 121.223 0.214 0.000 2.490 138 L HA 0.055 4.447 4.340 0.087 0.000 0.274 138 L C 0.778 177.783 176.870 0.225 0.000 1.201 138 L CA 0.203 55.185 54.840 0.238 0.000 0.869 138 L CB -0.216 41.904 42.059 0.102 0.000 1.123 138 L HN 0.306 nan 8.230 nan 0.000 0.484 139 R N 6.903 127.571 120.500 0.281 0.000 2.458 139 R HA 0.187 4.579 4.340 0.087 0.000 0.303 139 R C -2.237 174.245 176.300 0.302 0.000 1.013 139 R CA -1.091 55.178 56.100 0.282 0.000 1.026 139 R CB 0.206 30.710 30.300 0.341 0.000 0.948 139 R HN 0.561 nan 8.270 nan 0.000 0.417 140 P HA 0.184 nan 4.420 nan 0.000 0.279 140 P C -0.023 177.334 177.300 0.095 0.000 1.276 140 P CA 0.175 63.348 63.100 0.122 0.000 0.801 140 P CB 0.769 32.510 31.700 0.068 0.000 1.127 141 G N -1.483 107.331 108.800 0.024 0.000 2.143 141 G HA2 -0.218 3.794 3.960 0.087 0.000 0.249 141 G HA3 -0.218 3.794 3.960 0.087 0.000 0.249 141 G C -0.062 174.798 174.900 -0.066 0.000 0.981 141 G CA 0.421 45.516 45.100 -0.009 0.000 0.665 141 G HN 0.784 nan 8.290 nan 0.000 0.528 142 E N -0.559 119.532 120.200 -0.183 0.000 2.366 142 E HA 0.505 4.907 4.350 0.087 0.000 0.278 142 E C -0.734 175.485 176.600 -0.636 0.000 0.923 142 E CA -0.925 55.253 56.400 -0.370 0.000 0.761 142 E CB 1.195 30.667 29.700 -0.380 0.000 1.231 142 E HN 0.157 nan 8.360 nan 0.000 0.443 143 K N 2.408 122.527 120.400 -0.469 0.000 2.211 143 K HA 0.319 4.691 4.320 0.087 0.000 0.275 143 K C -1.339 175.008 176.600 -0.420 0.000 1.024 143 K CA -0.442 55.615 56.287 -0.383 0.000 0.887 143 K CB 0.766 33.168 32.500 -0.163 0.000 1.084 143 K HN 0.275 nan 8.250 nan 0.000 0.463 144 Y N 3.292 123.571 120.300 -0.036 0.000 2.360 144 Y HA 0.257 4.858 4.550 0.085 0.000 0.337 144 Y C -1.933 173.923 175.900 -0.073 0.000 1.039 144 Y CA -2.885 55.167 58.100 -0.081 0.000 1.109 144 Y CB 0.641 39.066 38.460 -0.058 0.000 1.201 144 Y HN 0.500 nan 8.280 nan 0.000 0.458 145 P HA 0.109 nan 4.420 nan 0.000 0.270 145 P C -1.053 176.365 177.300 0.198 0.000 1.223 145 P CA -0.159 62.952 63.100 0.019 0.000 0.785 145 P CB 1.379 32.970 31.700 -0.182 0.000 0.923 146 L N 2.149 123.532 121.223 0.266 0.000 2.385 146 L HA 0.479 4.871 4.340 0.087 0.000 0.273 146 L C -1.219 175.847 176.870 0.326 0.000 0.990 146 L CA -0.746 54.261 54.840 0.279 0.000 0.821 146 L CB 2.110 44.264 42.059 0.159 0.000 1.279 146 L HN 0.048 nan 8.230 nan 0.000 0.412 147 V N 5.490 125.594 119.914 0.316 0.000 2.459 147 V HA 0.543 4.715 4.120 0.087 0.000 0.295 147 V C -0.439 175.801 176.094 0.243 0.000 1.029 147 V CA -0.675 61.777 62.300 0.254 0.000 0.874 147 V CB 1.984 33.898 31.823 0.152 0.000 0.985 147 V HN 0.554 nan 8.190 nan 0.000 0.438 148 V N 5.541 125.612 119.914 0.261 0.000 2.394 148 V HA 0.447 4.619 4.120 0.087 0.000 0.282 148 V C -0.562 175.601 176.094 0.116 0.000 1.031 148 V CA -0.438 61.988 62.300 0.211 0.000 0.881 148 V CB 1.395 33.387 31.823 0.282 0.000 0.982 148 V HN 0.702 nan 8.190 nan 0.000 0.451 149 F N 3.764 123.699 119.950 -0.026 0.000 2.482 149 F HA 0.625 5.203 4.527 0.085 0.000 0.331 149 F C 0.268 175.985 175.800 -0.139 0.000 1.115 149 F CA -0.102 57.841 58.000 -0.095 0.000 0.955 149 F CB 1.928 40.884 39.000 -0.073 0.000 1.136 149 F HN 0.444 nan 8.300 nan 0.000 0.452 150 S N 4.732 120.059 115.700 -0.622 0.000 2.456 150 S HA 0.380 4.902 4.470 0.087 0.000 0.316 150 S C -0.757 173.585 174.600 -0.430 0.000 1.089 150 S CA -0.663 57.325 58.200 -0.354 0.000 1.101 150 S CB -0.012 63.034 63.200 -0.256 0.000 0.995 150 S HN 0.822 nan 8.310 nan 0.000 0.468 151 H N 2.510 121.556 119.070 -0.041 0.000 2.603 151 H HA 0.676 5.284 4.556 0.087 0.000 0.370 151 H C 0.892 176.282 175.328 0.103 0.000 1.225 151 H CA -0.103 55.964 56.048 0.031 0.000 1.410 151 H CB -0.028 29.896 29.762 0.270 0.000 1.495 151 H HN 0.607 nan 8.280 nan 0.000 0.602 152 G N 0.294 109.359 108.800 0.441 0.000 2.563 152 G HA2 0.298 4.310 3.960 0.087 0.000 0.283 152 G HA3 0.298 4.310 3.960 0.087 0.000 0.283 152 G C -0.661 174.466 174.900 0.379 0.000 1.309 152 G CA -0.807 44.492 45.100 0.331 0.000 1.022 152 G HN 0.749 nan 8.290 nan 0.000 0.501 153 L N 0.316 121.736 121.223 0.329 0.000 2.455 153 L HA 0.435 4.827 4.340 0.087 0.000 0.272 153 L C 1.521 178.280 176.870 -0.185 0.000 1.174 153 L CA 1.852 56.834 54.840 0.238 0.000 0.869 153 L CB 0.572 42.787 42.059 0.261 0.000 1.130 153 L HN 1.392 nan 8.230 nan 0.000 0.474 154 G N 2.659 111.209 108.800 -0.417 0.000 2.179 154 G HA2 -0.230 3.781 3.960 0.087 0.000 0.260 154 G HA3 -0.230 3.781 3.960 0.087 0.000 0.260 154 G C 0.430 175.066 174.900 -0.440 0.000 0.977 154 G CA 0.539 45.001 45.100 -1.064 0.000 0.641 154 G HN 1.205 nan 8.290 nan 0.000 0.533 155 A N -0.538 122.183 122.820 -0.164 0.000 2.621 155 A HA 1.096 5.468 4.320 0.087 0.000 0.267 155 A C 0.032 177.397 177.584 -0.365 0.000 1.506 155 A CA 0.336 52.218 52.037 -0.259 0.000 0.873 155 A CB 0.642 19.650 19.000 0.014 0.000 1.577 155 A HN 1.698 nan 8.150 nan 0.000 0.536 156 F N -4.564 115.063 119.950 -0.538 0.000 3.122 156 F HA 0.482 5.061 4.527 0.088 0.000 0.325 156 F C 0.930 176.478 175.800 -0.420 0.000 1.162 156 F CA -0.522 57.041 58.000 -0.729 0.000 0.876 156 F CB 0.899 39.657 39.000 -0.404 0.000 1.429 156 F HN 0.608 nan 8.300 nan 0.000 0.484 157 R N -0.640 119.801 120.500 -0.099 0.000 2.189 157 R HA -0.018 4.374 4.340 0.087 0.000 0.223 157 R C 0.881 177.165 176.300 -0.026 0.000 1.092 157 R CA 1.928 57.998 56.100 -0.051 0.000 0.989 157 R CB -0.897 29.274 30.300 -0.215 0.000 0.876 157 R HN 0.874 nan 8.270 nan 0.000 0.457 158 T N -1.849 112.630 114.554 -0.124 0.000 3.107 158 T HA 0.226 4.628 4.350 0.087 0.000 0.249 158 T C 1.591 176.216 174.700 -0.125 0.000 1.096 158 T CA -0.149 61.899 62.100 -0.088 0.000 1.012 158 T CB 0.100 68.871 68.868 -0.162 0.000 0.977 158 T HN 0.190 nan 8.240 nan 0.000 0.527 159 L N -0.309 120.726 121.223 -0.312 0.000 2.592 159 L HA 0.327 4.719 4.340 0.087 0.000 0.227 159 L C 0.201 176.784 176.870 -0.479 0.000 1.127 159 L CA 0.213 54.799 54.840 -0.424 0.000 0.884 159 L CB -0.138 41.454 42.059 -0.779 0.000 1.065 159 L HN 0.309 nan 8.230 nan 0.000 0.457 160 Y N -1.690 118.532 120.300 -0.131 0.000 2.699 160 Y HA 0.080 4.682 4.550 0.087 0.000 0.282 160 Y C 1.980 177.642 175.900 -0.397 0.000 1.058 160 Y CA -0.247 57.677 58.100 -0.293 0.000 1.194 160 Y CB 0.298 38.400 38.460 -0.596 0.000 1.193 160 Y HN 0.093 nan 8.280 nan 0.000 0.562 161 S N -0.740 114.865 115.700 -0.159 0.000 2.423 161 S HA -0.166 4.356 4.470 0.087 0.000 0.231 161 S C 2.197 176.533 174.600 -0.441 0.000 1.014 161 S CA 0.882 58.860 58.200 -0.369 0.000 0.965 161 S CB -0.118 63.038 63.200 -0.072 0.000 0.785 161 S HN 0.422 nan 8.310 nan 0.000 0.495 162 A N 2.053 124.687 122.820 -0.312 0.000 1.902 162 A HA 0.098 4.470 4.320 0.087 0.000 0.217 162 A C 2.192 179.606 177.584 -0.283 0.000 1.181 162 A CA 1.455 53.303 52.037 -0.315 0.000 0.623 162 A CB -0.745 18.133 19.000 -0.204 0.000 0.818 162 A HN 0.606 nan 8.150 nan 0.000 0.443 163 I N -0.636 119.775 120.570 -0.265 0.000 2.233 163 I HA -0.127 4.095 4.170 0.087 0.000 0.243 163 I C 2.735 178.624 176.117 -0.379 0.000 1.093 163 I CA 1.035 62.176 61.300 -0.266 0.000 1.380 163 I CB -0.697 37.167 38.000 -0.225 0.000 1.067 163 I HN 0.380 nan 8.210 nan 0.000 0.413 164 G N 1.252 109.693 108.800 -0.598 0.000 2.418 164 G HA2 -0.190 3.822 3.960 0.087 0.000 0.217 164 G HA3 -0.190 3.822 3.960 0.087 0.000 0.217 164 G C 1.713 176.225 174.900 -0.648 0.000 1.158 164 G CA 0.650 45.297 45.100 -0.754 0.000 0.771 164 G HN 0.290 nan 8.290 nan 0.000 0.545 165 I N 0.514 120.670 120.570 -0.690 0.000 2.252 165 I HA -0.093 4.129 4.170 0.087 0.000 0.245 165 I C 2.395 178.386 176.117 -0.209 0.000 1.102 165 I CA 1.332 62.401 61.300 -0.385 0.000 1.385 165 I CB -0.168 37.634 38.000 -0.330 0.000 1.064 165 I HN 0.122 nan 8.210 nan 0.000 0.414 166 D N 0.992 121.271 120.400 -0.201 0.000 2.097 166 D HA -0.174 4.518 4.640 0.087 0.000 0.195 166 D C 2.259 178.595 176.300 0.061 0.000 0.989 166 D CA 1.358 55.318 54.000 -0.067 0.000 0.827 166 D CB -0.026 40.724 40.800 -0.083 0.000 0.966 166 D HN 0.181 nan 8.370 nan 0.000 0.456 167 L N 0.039 121.222 121.223 -0.066 0.000 2.042 167 L HA -0.170 4.222 4.340 0.087 0.000 0.210 167 L C 2.559 179.534 176.870 0.176 0.000 1.076 167 L CA 1.316 56.129 54.840 -0.046 0.000 0.749 167 L CB -0.510 41.394 42.059 -0.259 0.000 0.893 167 L HN 0.080 nan 8.230 nan 0.000 0.432 168 A N -0.192 122.668 122.820 0.067 0.000 1.972 168 A HA -0.206 4.166 4.320 0.087 0.000 0.219 168 A C 2.482 180.087 177.584 0.035 0.000 1.169 168 A CA 1.788 53.859 52.037 0.057 0.000 0.635 168 A CB -0.685 18.316 19.000 0.001 0.000 0.810 168 A HN 0.525 nan 8.150 nan 0.000 0.446 169 S N -1.022 114.705 115.700 0.045 0.000 2.474 169 S HA -0.159 4.363 4.470 0.087 0.000 0.235 169 S C 1.273 175.933 174.600 0.101 0.000 0.997 169 S CA 1.418 59.640 58.200 0.036 0.000 0.949 169 S CB -0.657 62.495 63.200 -0.081 0.000 0.766 169 S HN 0.718 nan 8.310 nan 0.000 0.517 170 H N 0.359 119.608 119.070 0.298 0.000 2.586 170 H HA 0.456 5.067 4.556 0.091 0.000 0.273 170 H C 1.381 176.983 175.328 0.458 0.000 0.997 170 H CA 0.259 56.593 56.048 0.477 0.000 1.177 170 H CB 0.609 30.563 29.762 0.319 0.000 1.471 170 H HN 0.537 nan 8.280 nan 0.000 0.538 171 G N -0.190 108.655 108.800 0.076 0.000 2.135 171 G HA2 -0.222 3.790 3.960 0.087 0.000 0.183 171 G HA3 -0.222 3.790 3.960 0.087 0.000 0.183 171 G C -0.300 174.444 174.900 -0.260 0.000 1.004 171 G CA -0.605 44.190 45.100 -0.508 0.000 0.677 171 G HN 0.190 nan 8.290 nan 0.000 0.512 172 F N 0.027 119.938 119.950 -0.065 0.000 2.432 172 F HA 0.718 5.294 4.527 0.082 0.000 0.329 172 F C 1.066 176.834 175.800 -0.052 0.000 1.076 172 F CA -1.049 56.964 58.000 0.021 0.000 1.018 172 F CB 1.233 40.281 39.000 0.081 0.000 1.201 172 F HN -0.066 nan 8.300 nan 0.000 0.489 173 I N 2.643 123.346 120.570 0.222 0.000 2.365 173 I HA 0.339 4.561 4.170 0.087 0.000 0.291 173 I C -0.892 175.374 176.117 0.248 0.000 1.004 173 I CA -0.660 60.755 61.300 0.192 0.000 1.311 173 I CB 1.297 39.398 38.000 0.169 0.000 1.401 173 I HN 0.149 nan 8.210 nan 0.000 0.491 174 V N 5.779 125.833 119.914 0.234 0.000 2.487 174 V HA 0.569 4.741 4.120 0.087 0.000 0.298 174 V C 0.073 176.294 176.094 0.212 0.000 1.028 174 V CA -0.622 61.820 62.300 0.237 0.000 0.860 174 V CB 1.627 33.591 31.823 0.235 0.000 0.991 174 V HN 0.815 nan 8.190 nan 0.000 0.427 175 A N 4.060 126.989 122.820 0.181 0.000 2.316 175 A HA 0.819 5.191 4.320 0.087 0.000 0.324 175 A C 0.270 177.938 177.584 0.139 0.000 1.375 175 A CA -0.321 51.788 52.037 0.121 0.000 0.882 175 A CB 0.632 19.696 19.000 0.106 0.000 1.152 175 A HN 1.225 nan 8.150 nan 0.000 0.512 176 A N 3.006 125.896 122.820 0.117 0.000 2.316 176 A HA 0.540 4.912 4.320 0.087 0.000 0.311 176 A C 0.500 178.100 177.584 0.026 0.000 1.339 176 A CA -0.216 51.913 52.037 0.153 0.000 0.960 176 A CB -0.369 18.744 19.000 0.189 0.000 1.152 176 A HN 1.899 nan 8.150 nan 0.000 0.547 177 V N 1.067 120.971 119.914 -0.017 0.000 2.775 177 V HA 0.438 4.610 4.120 0.087 0.000 0.299 177 V C 0.084 176.065 176.094 -0.188 0.000 1.062 177 V CA -0.467 61.733 62.300 -0.166 0.000 1.063 177 V CB 1.075 32.734 31.823 -0.274 0.000 0.994 177 V HN 0.858 nan 8.190 nan 0.000 0.483 178 E N 2.625 122.697 120.200 -0.214 0.000 2.113 178 E HA 0.332 4.734 4.350 0.087 0.000 0.273 178 E C -0.628 175.963 176.600 -0.014 0.000 0.924 178 E CA -0.699 55.657 56.400 -0.073 0.000 0.764 178 E CB 0.575 30.105 29.700 -0.283 0.000 1.104 178 E HN 0.911 nan 8.360 nan 0.000 0.406 179 H N 3.261 122.518 119.070 0.311 0.000 2.562 179 H HA 0.208 4.815 4.556 0.086 0.000 0.352 179 H C 0.209 175.600 175.328 0.105 0.000 1.125 179 H CA -0.126 55.974 56.048 0.085 0.000 1.379 179 H CB 1.284 30.982 29.762 -0.107 0.000 1.464 179 H HN 0.403 nan 8.280 nan 0.000 0.563 180 R N 1.180 121.779 120.500 0.165 0.000 2.633 180 R HA 0.033 4.425 4.340 0.087 0.000 0.348 180 R C 0.324 176.652 176.300 0.046 0.000 1.100 180 R CA -0.135 56.014 56.100 0.082 0.000 1.068 180 R CB 0.016 30.317 30.300 0.000 0.000 1.351 180 R HN 0.607 nan 8.270 nan 0.000 0.575 181 D N -0.301 120.129 120.400 0.051 0.000 2.328 181 D HA -0.022 4.670 4.640 0.087 0.000 0.221 181 D C -0.056 176.277 176.300 0.054 0.000 1.072 181 D CA -0.224 53.777 54.000 0.001 0.000 0.850 181 D CB 0.124 40.861 40.800 -0.106 0.000 0.922 181 D HN 0.049 nan 8.370 nan 0.000 0.516 182 R N -0.483 120.079 120.500 0.102 0.000 3.878 182 R HA -0.169 4.223 4.340 0.087 0.000 0.330 182 R C 1.018 177.425 176.300 0.179 0.000 1.186 182 R CA 0.964 57.153 56.100 0.148 0.000 0.885 182 R CB -2.821 27.565 30.300 0.143 0.000 1.377 182 R HN 0.432 nan 8.270 nan 0.000 0.523 183 S N -0.982 114.816 115.700 0.163 0.000 2.503 183 S HA 0.304 4.826 4.470 0.087 0.000 0.217 183 S C 1.011 175.758 174.600 0.244 0.000 0.999 183 S CA 0.122 58.445 58.200 0.205 0.000 0.914 183 S CB 0.557 63.804 63.200 0.078 0.000 0.782 183 S HN 0.491 nan 8.310 nan 0.000 0.520 184 A N 1.380 124.378 122.820 0.296 0.000 2.371 184 A HA 0.613 4.985 4.320 0.087 0.000 0.257 184 A C 1.412 179.125 177.584 0.215 0.000 1.089 184 A CA -0.057 52.138 52.037 0.263 0.000 0.794 184 A CB 0.208 19.367 19.000 0.265 0.000 1.029 184 A HN 0.264 nan 8.150 nan 0.000 0.488 185 S N 0.268 116.093 115.700 0.208 0.000 2.365 185 S HA 0.080 4.602 4.470 0.087 0.000 0.225 185 S C 0.925 175.727 174.600 0.337 0.000 1.039 185 S CA 1.757 60.109 58.200 0.254 0.000 1.033 185 S CB -0.249 63.140 63.200 0.315 0.000 0.887 185 S HN 1.448 nan 8.310 nan 0.000 0.447 186 A N -1.122 121.874 122.820 0.293 0.000 2.594 186 A HA 0.688 5.060 4.320 0.087 0.000 0.295 186 A C -0.436 177.290 177.584 0.237 0.000 1.071 186 A CA -0.422 51.723 52.037 0.179 0.000 0.685 186 A CB 1.806 20.825 19.000 0.033 0.000 1.285 186 A HN 0.126 nan 8.150 nan 0.000 0.405 187 T N -0.568 114.077 114.554 0.152 0.000 2.792 187 T HA 0.727 5.129 4.350 0.087 0.000 0.303 187 T C -1.771 172.812 174.700 -0.196 0.000 1.310 187 T CA -0.170 62.005 62.100 0.125 0.000 1.007 187 T CB 1.195 70.165 68.868 0.170 0.000 1.335 187 T HN 1.575 nan 8.240 nan 0.000 0.504 188 Y N 0.377 120.356 120.300 -0.535 0.000 2.638 188 Y HA 0.868 5.470 4.550 0.087 0.000 0.339 188 Y C -1.173 174.344 175.900 -0.639 0.000 1.084 188 Y CA -1.420 56.105 58.100 -0.958 0.000 1.068 188 Y CB 1.044 38.363 38.460 -1.901 0.000 1.294 188 Y HN 0.917 nan 8.280 nan 0.000 0.480 189 Y N -1.421 118.461 120.300 -0.697 0.000 2.853 189 Y HA 0.814 5.416 4.550 0.087 0.000 0.326 189 Y C -2.371 173.050 175.900 -0.799 0.000 1.384 189 Y CA -2.506 55.179 58.100 -0.692 0.000 1.077 189 Y CB 1.184 39.432 38.460 -0.353 0.000 1.395 189 Y HN 0.506 nan 8.280 nan 0.000 0.451 190 F N 0.610 120.607 119.950 0.078 0.000 2.532 190 F HA 0.578 5.156 4.527 0.086 0.000 0.321 190 F C 0.802 176.746 175.800 0.240 0.000 1.089 190 F CA -1.063 56.961 58.000 0.040 0.000 0.926 190 F CB 2.468 41.504 39.000 0.060 0.000 1.168 190 F HN 0.487 nan 8.300 nan 0.000 0.459 191 K N 0.148 120.724 120.400 0.294 0.000 2.296 191 K HA 0.029 4.401 4.320 0.087 0.000 0.200 191 K C -0.711 176.048 176.600 0.266 0.000 1.048 191 K CA 0.944 57.395 56.287 0.274 0.000 0.966 191 K CB -0.026 32.570 32.500 0.159 0.000 0.754 191 K HN 0.802 nan 8.250 nan 0.000 0.466 192 D N -3.133 117.388 120.400 0.201 0.000 2.713 192 D HA -0.036 4.656 4.640 0.087 0.000 0.306 192 D C 0.236 176.322 176.300 -0.356 0.000 1.299 192 D CA -0.726 53.291 54.000 0.029 0.000 0.823 192 D CB 0.436 41.250 40.800 0.023 0.000 1.353 192 D HN -0.337 nan 8.370 nan 0.000 0.447 193 Q N 0.045 119.530 119.800 -0.524 0.000 2.167 193 Q HA -0.060 4.332 4.340 0.087 0.000 0.202 193 Q C 1.722 177.531 176.000 -0.318 0.000 0.970 193 Q CA 2.137 57.606 55.803 -0.557 0.000 0.855 193 Q CB -0.517 28.016 28.738 -0.341 0.000 0.911 193 Q HN 0.456 nan 8.270 nan 0.000 0.438 194 S N -0.835 114.747 115.700 -0.195 0.000 2.368 194 S HA -0.080 4.442 4.470 0.087 0.000 0.224 194 S C 1.820 176.336 174.600 -0.141 0.000 1.029 194 S CA 1.095 59.215 58.200 -0.135 0.000 0.988 194 S CB -0.439 62.717 63.200 -0.075 0.000 0.838 194 S HN 0.562 nan 8.310 nan 0.000 0.462 195 A N 1.360 124.112 122.820 -0.112 0.000 1.908 195 A HA 0.101 4.473 4.320 0.087 0.000 0.218 195 A C 2.418 179.833 177.584 -0.282 0.000 1.181 195 A CA 1.916 53.921 52.037 -0.054 0.000 0.627 195 A CB -1.333 17.733 19.000 0.110 0.000 0.818 195 A HN 0.683 nan 8.150 nan 0.000 0.445 196 A N -0.344 122.113 122.820 -0.605 0.000 1.908 196 A HA -0.179 4.193 4.320 0.087 0.000 0.218 196 A C 1.933 179.110 177.584 -0.677 0.000 1.181 196 A CA 1.724 52.983 52.037 -1.297 0.000 0.627 196 A CB -0.444 17.973 19.000 -0.971 0.000 0.818 196 A HN 0.515 nan 8.150 nan 0.000 0.445 197 E N -0.208 119.770 120.200 -0.371 0.000 2.106 197 E HA -0.115 4.287 4.350 0.087 0.000 0.192 197 E C 1.839 178.347 176.600 -0.153 0.000 0.984 197 E CA 1.050 57.323 56.400 -0.213 0.000 0.806 197 E CB -0.302 29.311 29.700 -0.144 0.000 0.750 197 E HN 0.748 nan 8.360 nan 0.000 0.458 198 I N 0.005 120.490 120.570 -0.141 0.000 3.251 198 I HA -0.021 4.201 4.170 0.087 0.000 0.277 198 I C 1.237 177.333 176.117 -0.035 0.000 1.268 198 I CA 0.559 61.819 61.300 -0.066 0.000 1.449 198 I CB -0.094 37.884 38.000 -0.038 0.000 1.083 198 I HN 0.135 nan 8.210 nan 0.000 0.464 199 G N 1.996 110.752 108.800 -0.075 0.000 2.176 199 G HA2 -0.299 3.712 3.960 0.087 0.000 0.252 199 G HA3 -0.299 3.712 3.960 0.087 0.000 0.252 199 G C 0.017 175.033 174.900 0.194 0.000 1.024 199 G CA 0.363 45.508 45.100 0.075 0.000 0.755 199 G HN 0.463 nan 8.290 nan 0.000 0.507 200 D N 0.837 121.355 120.400 0.196 0.000 2.483 200 D HA 0.370 5.062 4.640 0.087 0.000 0.220 200 D C 0.854 177.279 176.300 0.209 0.000 1.173 200 D CA -0.151 53.947 54.000 0.165 0.000 0.964 200 D CB -0.024 40.834 40.800 0.098 0.000 1.046 200 D HN 0.435 nan 8.370 nan 0.000 0.517 201 K N 1.507 121.920 120.400 0.023 0.000 2.218 201 K HA 0.354 4.726 4.320 0.087 0.000 0.276 201 K C -0.171 176.180 176.600 -0.415 0.000 1.022 201 K CA -0.502 55.539 56.287 -0.410 0.000 0.946 201 K CB 1.154 33.192 32.500 -0.771 0.000 1.000 201 K HN 0.172 nan 8.250 nan 0.000 0.468 202 S N 1.886 117.152 115.700 -0.722 0.000 2.433 202 S HA 0.285 4.807 4.470 0.087 0.000 0.310 202 S C -1.126 173.012 174.600 -0.769 0.000 1.097 202 S CA -0.825 56.972 58.200 -0.672 0.000 1.103 202 S CB 0.280 62.885 63.200 -0.992 0.000 0.992 202 S HN 0.354 nan 8.310 nan 0.000 0.469 203 W N 2.949 124.055 121.300 -0.324 0.000 2.438 203 W HA 0.644 5.356 4.660 0.086 0.000 0.324 203 W C -0.417 175.908 176.519 -0.324 0.000 1.119 203 W CA -0.636 56.488 57.345 -0.367 0.000 1.221 203 W CB 0.866 30.068 29.460 -0.431 0.000 1.253 203 W HN 0.371 nan 8.180 nan 0.000 0.555 204 L N 4.375 125.510 121.223 -0.147 0.000 2.376 204 L HA 0.527 4.919 4.340 0.087 0.000 0.275 204 L C -1.652 175.132 176.870 -0.144 0.000 0.987 204 L CA -1.156 53.670 54.840 -0.024 0.000 0.828 204 L CB 0.452 42.589 42.059 0.130 0.000 1.249 204 L HN 0.348 nan 8.230 nan 0.000 0.409 205 Y N 3.626 124.063 120.300 0.228 0.000 2.528 205 Y HA 0.502 5.104 4.550 0.086 0.000 0.335 205 Y C 0.014 176.027 175.900 0.188 0.000 1.093 205 Y CA -0.880 57.345 58.100 0.208 0.000 1.134 205 Y CB 1.542 40.116 38.460 0.189 0.000 1.253 205 Y HN 0.584 nan 8.280 nan 0.000 0.478 206 L N 3.111 124.554 121.223 0.366 0.000 2.653 206 L HA -0.035 4.357 4.340 0.087 0.000 0.288 206 L C 0.402 177.428 176.870 0.259 0.000 1.243 206 L CA 0.431 55.441 54.840 0.283 0.000 0.906 206 L CB 0.240 42.470 42.059 0.285 0.000 1.154 206 L HN 0.686 nan 8.230 nan 0.000 0.498 207 R N 3.528 124.162 120.500 0.224 0.000 2.221 207 R HA 0.283 4.675 4.340 0.087 0.000 0.327 207 R C -0.542 175.873 176.300 0.192 0.000 1.033 207 R CA -0.181 56.035 56.100 0.193 0.000 0.887 207 R CB 0.565 30.968 30.300 0.171 0.000 1.057 207 R HN 0.814 nan 8.270 nan 0.000 0.455 208 T N 2.765 117.419 114.554 0.166 0.000 2.869 208 T HA 0.348 4.750 4.350 0.087 0.000 0.295 208 T C 0.305 175.082 174.700 0.128 0.000 0.987 208 T CA -0.737 61.451 62.100 0.147 0.000 1.109 208 T CB 0.857 69.793 68.868 0.114 0.000 0.932 208 T HN 0.379 nan 8.240 nan 0.000 0.518 209 L N 2.138 123.436 121.223 0.125 0.000 2.334 209 L HA 0.512 4.904 4.340 0.087 0.000 0.276 209 L C 0.607 177.531 176.870 0.090 0.000 1.014 209 L CA -1.290 53.621 54.840 0.119 0.000 0.815 209 L CB 1.750 43.896 42.059 0.146 0.000 1.268 209 L HN 0.642 nan 8.230 nan 0.000 0.428 210 K N 0.874 121.325 120.400 0.085 0.000 2.258 210 K HA 0.026 4.398 4.320 0.087 0.000 0.264 210 K C 0.563 177.206 176.600 0.071 0.000 1.007 210 K CA -0.295 56.032 56.287 0.067 0.000 0.941 210 K CB 0.915 33.452 32.500 0.063 0.000 0.966 210 K HN 0.381 nan 8.250 nan 0.000 0.480 211 Q N 2.167 121.998 119.800 0.051 0.000 2.135 211 Q HA -0.230 4.162 4.340 0.087 0.000 0.204 211 Q C 1.513 177.558 176.000 0.076 0.000 0.981 211 Q CA 1.921 57.754 55.803 0.049 0.000 0.856 211 Q CB 0.045 28.797 28.738 0.024 0.000 0.902 211 Q HN 0.650 nan 8.270 nan 0.000 0.425 212 E N -0.234 120.009 120.200 0.072 0.000 2.338 212 E HA -0.204 4.198 4.350 0.087 0.000 0.197 212 E C 1.084 177.750 176.600 0.110 0.000 1.007 212 E CA 1.274 57.722 56.400 0.080 0.000 0.849 212 E CB -0.147 29.588 29.700 0.060 0.000 0.774 212 E HN 0.604 nan 8.360 nan 0.000 0.506 213 E N 0.498 120.773 120.200 0.124 0.000 2.318 213 E HA -0.037 4.365 4.350 0.087 0.000 0.193 213 E C 1.802 178.523 176.600 0.202 0.000 0.998 213 E CA -0.026 56.470 56.400 0.160 0.000 0.859 213 E CB 0.195 29.983 29.700 0.147 0.000 0.812 213 E HN 0.239 nan 8.360 nan 0.000 0.492 214 E N 0.614 120.940 120.200 0.211 0.000 2.049 214 E HA -0.182 4.220 4.350 0.087 0.000 0.198 214 E C 2.109 178.953 176.600 0.406 0.000 1.007 214 E CA 1.468 58.048 56.400 0.300 0.000 0.809 214 E CB -0.300 29.543 29.700 0.237 0.000 0.749 214 E HN 0.195 nan 8.360 nan 0.000 0.450 215 T N 0.106 114.880 114.554 0.366 0.000 2.622 215 T HA -0.202 4.199 4.350 0.087 0.000 0.266 215 T C 1.822 176.575 174.700 0.088 0.000 1.047 215 T CA 1.953 64.161 62.100 0.179 0.000 1.159 215 T CB -0.516 68.432 68.868 0.133 0.000 0.863 215 T HN 0.317 nan 8.240 nan 0.000 0.422 216 H N 0.913 120.016 119.070 0.054 0.000 2.293 216 H HA 0.014 4.622 4.556 0.087 0.000 0.300 216 H C 2.024 177.384 175.328 0.054 0.000 1.082 216 H CA 1.376 57.444 56.048 0.033 0.000 1.308 216 H CB -0.431 29.356 29.762 0.041 0.000 1.375 216 H HN 0.153 nan 8.280 nan 0.000 0.495 217 I N 0.497 121.056 120.570 -0.017 0.000 2.252 217 I HA -0.165 4.057 4.170 0.087 0.000 0.245 217 I C 2.270 178.413 176.117 0.042 0.000 1.102 217 I CA 0.993 62.264 61.300 -0.048 0.000 1.385 217 I CB -0.873 37.184 38.000 0.096 0.000 1.064 217 I HN 0.280 nan 8.210 nan 0.000 0.414 218 R N 0.634 121.215 120.500 0.134 0.000 2.096 218 R HA -0.143 4.249 4.340 0.087 0.000 0.235 218 R C 1.902 178.254 176.300 0.087 0.000 1.127 218 R CA 0.940 57.157 56.100 0.196 0.000 0.968 218 R CB -1.269 29.141 30.300 0.184 0.000 0.861 218 R HN 0.524 nan 8.270 nan 0.000 0.440 219 N N 1.218 119.881 118.700 -0.062 0.000 2.188 219 N HA -0.143 4.649 4.740 0.087 0.000 0.184 219 N C 1.309 176.763 175.510 -0.094 0.000 1.018 219 N CA 0.951 53.938 53.050 -0.105 0.000 0.858 219 N CB 0.190 38.593 38.487 -0.141 0.000 0.989 219 N HN 0.350 nan 8.380 nan 0.000 0.426 220 E N 0.434 120.543 120.200 -0.152 0.000 2.110 220 E HA -0.193 4.209 4.350 0.087 0.000 0.193 220 E C 2.065 178.616 176.600 -0.082 0.000 0.988 220 E CA 0.991 57.301 56.400 -0.149 0.000 0.804 220 E CB -0.012 29.547 29.700 -0.236 0.000 0.745 220 E HN 0.501 nan 8.360 nan 0.000 0.458 221 Q N 0.196 119.985 119.800 -0.018 0.000 2.079 221 Q HA -0.111 4.281 4.340 0.087 0.000 0.200 221 Q C 2.364 178.278 176.000 -0.143 0.000 0.974 221 Q CA 0.971 56.752 55.803 -0.036 0.000 0.840 221 Q CB -0.045 28.769 28.738 0.127 0.000 0.898 221 Q HN 0.137 nan 8.270 nan 0.000 0.430 222 V N 0.864 120.772 119.914 -0.011 0.000 2.515 222 V HA -0.262 3.910 4.120 0.087 0.000 0.250 222 V C 2.053 178.061 176.094 -0.145 0.000 1.058 222 V CA 1.639 63.893 62.300 -0.077 0.000 1.064 222 V CB -0.221 31.640 31.823 0.063 0.000 0.675 222 V HN 0.285 nan 8.190 nan 0.000 0.461 223 R N -0.663 119.771 120.500 -0.111 0.000 2.075 223 R HA -0.188 4.204 4.340 0.087 0.000 0.232 223 R C 2.391 178.625 176.300 -0.109 0.000 1.126 223 R CA 1.869 57.907 56.100 -0.104 0.000 0.963 223 R CB -0.365 29.886 30.300 -0.083 0.000 0.858 223 R HN 0.622 nan 8.270 nan 0.000 0.435 224 Q N 0.848 120.576 119.800 -0.119 0.000 2.084 224 Q HA -0.175 4.217 4.340 0.087 0.000 0.202 224 Q C 1.998 177.915 176.000 -0.139 0.000 0.978 224 Q CA 1.492 57.230 55.803 -0.110 0.000 0.844 224 Q CB 0.120 28.796 28.738 -0.102 0.000 0.898 224 Q HN 0.244 nan 8.270 nan 0.000 0.426 225 R N -0.220 120.117 120.500 -0.272 0.000 2.081 225 R HA -0.122 4.270 4.340 0.087 0.000 0.235 225 R C 2.354 178.549 176.300 -0.174 0.000 1.131 225 R CA 1.284 57.139 56.100 -0.409 0.000 0.960 225 R CB -0.415 29.395 30.300 -0.818 0.000 0.856 225 R HN 0.309 nan 8.270 nan 0.000 0.436 226 A N 1.454 124.172 122.820 -0.171 0.000 1.902 226 A HA -0.235 4.137 4.320 0.087 0.000 0.217 226 A C 2.064 179.620 177.584 -0.046 0.000 1.181 226 A CA 1.664 53.629 52.037 -0.119 0.000 0.623 226 A CB -0.420 18.506 19.000 -0.123 0.000 0.818 226 A HN 0.275 nan 8.150 nan 0.000 0.443 227 K N -0.071 120.305 120.400 -0.039 0.000 2.063 227 K HA -0.201 4.170 4.320 0.087 0.000 0.208 227 K C 1.840 178.454 176.600 0.022 0.000 1.048 227 K CA 1.777 58.061 56.287 -0.006 0.000 0.928 227 K CB -0.206 32.281 32.500 -0.021 0.000 0.713 227 K HN 0.626 nan 8.250 nan 0.000 0.442 228 E N -0.081 120.137 120.200 0.030 0.000 2.106 228 E HA -0.177 4.225 4.350 0.087 0.000 0.192 228 E C 2.178 178.821 176.600 0.072 0.000 0.984 228 E CA 1.246 57.685 56.400 0.064 0.000 0.806 228 E CB -0.076 29.704 29.700 0.134 0.000 0.750 228 E HN 0.405 nan 8.360 nan 0.000 0.458 229 C N 0.273 119.616 119.300 0.072 0.000 2.446 229 C HA -0.072 4.440 4.460 0.087 0.000 0.277 229 C C 2.956 178.082 174.990 0.226 0.000 1.275 229 C CA 0.724 59.792 59.018 0.083 0.000 1.727 229 C CB -0.667 27.029 27.740 -0.073 0.000 2.010 229 C HN 0.385 nan 8.230 nan 0.000 0.486 230 S N -0.167 115.654 115.700 0.202 0.000 2.383 230 S HA -0.215 4.307 4.470 0.087 0.000 0.227 230 S C 1.888 176.564 174.600 0.126 0.000 1.026 230 S CA 1.213 59.556 58.200 0.238 0.000 0.981 230 S CB -0.412 62.888 63.200 0.167 0.000 0.818 230 S HN 0.724 nan 8.310 nan 0.000 0.472 231 Q N 0.866 120.720 119.800 0.090 0.000 2.079 231 Q HA -0.071 4.321 4.340 0.087 0.000 0.200 231 Q C 2.220 178.265 176.000 0.075 0.000 0.974 231 Q CA 1.300 57.141 55.803 0.064 0.000 0.840 231 Q CB -0.311 28.452 28.738 0.043 0.000 0.898 231 Q HN 0.552 nan 8.270 nan 0.000 0.430 232 A N 0.724 123.598 122.820 0.090 0.000 1.902 232 A HA -0.187 4.185 4.320 0.087 0.000 0.217 232 A C 1.973 179.610 177.584 0.088 0.000 1.181 232 A CA 1.366 53.458 52.037 0.091 0.000 0.623 232 A CB -0.785 18.267 19.000 0.086 0.000 0.818 232 A HN 0.492 nan 8.150 nan 0.000 0.443 233 L N 0.037 121.324 121.223 0.106 0.000 2.017 233 L HA -0.113 4.279 4.340 0.087 0.000 0.208 233 L C 2.475 179.332 176.870 -0.021 0.000 1.073 233 L CA 2.665 57.517 54.840 0.020 0.000 0.745 233 L CB -0.837 41.156 42.059 -0.110 0.000 0.894 233 L HN 0.282 nan 8.230 nan 0.000 0.432 234 S N -0.433 115.266 115.700 -0.001 0.000 2.370 234 S HA -0.175 4.347 4.470 0.087 0.000 0.226 234 S C 1.816 176.426 174.600 0.016 0.000 1.033 234 S CA 1.537 59.735 58.200 -0.004 0.000 1.011 234 S CB -0.608 62.601 63.200 0.015 0.000 0.852 234 S HN 0.481 nan 8.310 nan 0.000 0.457 235 L N 1.866 123.119 121.223 0.049 0.000 2.017 235 L HA -0.014 4.378 4.340 0.087 0.000 0.208 235 L C 1.900 178.788 176.870 0.030 0.000 1.073 235 L CA 1.656 56.539 54.840 0.072 0.000 0.745 235 L CB -0.615 41.516 42.059 0.120 0.000 0.894 235 L HN 0.283 nan 8.230 nan 0.000 0.432 236 I N -1.081 119.502 120.570 0.021 0.000 2.252 236 I HA -0.313 3.909 4.170 0.087 0.000 0.245 236 I C 2.366 178.463 176.117 -0.034 0.000 1.102 236 I CA 1.265 62.568 61.300 0.004 0.000 1.385 236 I CB -0.317 37.696 38.000 0.021 0.000 1.064 236 I HN 0.251 nan 8.210 nan 0.000 0.414 237 L N 0.137 121.321 121.223 -0.064 0.000 2.093 237 L HA -0.214 4.178 4.340 0.087 0.000 0.208 237 L C 2.085 178.882 176.870 -0.122 0.000 1.085 237 L CA 1.120 55.879 54.840 -0.135 0.000 0.755 237 L CB -0.703 41.262 42.059 -0.156 0.000 0.904 237 L HN 0.258 nan 8.230 nan 0.000 0.435 238 D N 0.382 120.752 120.400 -0.049 0.000 2.117 238 D HA -0.140 4.551 4.640 0.087 0.000 0.198 238 D C 2.283 178.580 176.300 -0.004 0.000 0.982 238 D CA 1.214 55.209 54.000 -0.008 0.000 0.828 238 D CB -0.096 40.714 40.800 0.016 0.000 0.967 238 D HN 0.282 nan 8.370 nan 0.000 0.464 239 I N 0.825 121.381 120.570 -0.024 0.000 2.208 239 I HA -0.274 3.947 4.170 0.087 0.000 0.245 239 I C 2.099 178.213 176.117 -0.004 0.000 1.097 239 I CA 1.226 62.508 61.300 -0.029 0.000 1.363 239 I CB -0.239 37.739 38.000 -0.036 0.000 1.051 239 I HN -0.069 nan 8.210 nan 0.000 0.413 240 D N 0.409 120.799 120.400 -0.018 0.000 2.158 240 D HA -0.255 4.437 4.640 0.087 0.000 0.197 240 D C 1.734 178.107 176.300 0.122 0.000 0.995 240 D CA 1.658 55.656 54.000 -0.005 0.000 0.846 240 D CB -0.098 40.638 40.800 -0.107 0.000 0.941 240 D HN 0.486 nan 8.370 nan 0.000 0.456 241 H N -2.283 116.774 119.070 -0.022 0.000 2.507 241 H HA 0.364 4.972 4.556 0.087 0.000 0.294 241 H C 0.934 176.246 175.328 -0.026 0.000 1.064 241 H CA -0.069 55.965 56.048 -0.023 0.000 1.138 241 H CB 0.687 30.437 29.762 -0.020 0.000 1.515 241 H HN 0.268 nan 8.280 nan 0.000 0.547 242 G N 1.715 110.562 108.800 0.077 0.000 2.159 242 G HA2 -0.276 3.736 3.960 0.087 0.000 0.227 242 G HA3 -0.276 3.736 3.960 0.087 0.000 0.227 242 G C 0.237 175.134 174.900 -0.005 0.000 0.986 242 G CA -0.320 44.791 45.100 0.017 0.000 0.651 242 G HN 0.368 nan 8.290 nan 0.000 0.523 243 K N 1.849 122.247 120.400 -0.004 0.000 2.436 243 K HA 0.281 4.653 4.320 0.087 0.000 0.282 243 K C -1.861 174.691 176.600 -0.079 0.000 1.044 243 K CA -0.961 55.309 56.287 -0.029 0.000 1.028 243 K CB 0.554 33.041 32.500 -0.022 0.000 0.919 243 K HN 0.144 nan 8.250 nan 0.000 0.474 244 P HA 0.052 nan 4.420 nan 0.000 0.271 244 P C -1.000 176.175 177.300 -0.208 0.000 1.226 244 P CA -0.269 62.769 63.100 -0.105 0.000 0.765 244 P CB 0.962 32.627 31.700 -0.058 0.000 0.835 245 V N 4.637 124.372 119.914 -0.298 0.000 2.577 245 V HA 0.300 4.472 4.120 0.087 0.000 0.303 245 V C 0.270 176.133 176.094 -0.385 0.000 1.042 245 V CA -0.669 61.257 62.300 -0.622 0.000 0.872 245 V CB 2.250 33.627 31.823 -0.743 0.000 0.998 245 V HN 0.453 nan 8.190 nan 0.000 0.423 246 K N 4.095 124.317 120.400 -0.297 0.000 2.299 246 K HA 0.295 4.667 4.320 0.087 0.000 0.268 246 K C 0.170 176.827 176.600 0.095 0.000 1.075 246 K CA -0.521 55.748 56.287 -0.029 0.000 0.936 246 K CB 0.367 32.916 32.500 0.083 0.000 1.228 246 K HN 0.688 nan 8.250 nan 0.000 0.454 247 N N 3.218 121.948 118.700 0.051 0.000 2.359 247 N HA -0.095 4.697 4.740 0.087 0.000 0.261 247 N C 0.683 176.281 175.510 0.148 0.000 1.267 247 N CA 0.374 53.502 53.050 0.129 0.000 0.864 247 N CB 1.146 39.687 38.487 0.090 0.000 1.063 247 N HN 0.689 nan 8.380 nan 0.000 0.474 248 A N 4.768 127.706 122.820 0.197 0.000 2.125 248 A HA 0.001 4.373 4.320 0.087 0.000 0.219 248 A C 0.915 178.512 177.584 0.022 0.000 1.156 248 A CA 0.745 52.841 52.037 0.097 0.000 0.671 248 A CB -0.211 18.903 19.000 0.191 0.000 0.794 248 A HN 0.663 nan 8.150 nan 0.000 0.459 249 L N 0.284 121.575 121.223 0.113 0.000 2.289 249 L HA 0.312 4.704 4.340 0.087 0.000 0.285 249 L C -0.591 176.339 176.870 0.100 0.000 1.049 249 L CA -0.769 54.154 54.840 0.138 0.000 0.804 249 L CB 1.267 43.461 42.059 0.226 0.000 1.195 249 L HN 0.079 nan 8.230 nan 0.000 0.428 250 D N 4.666 125.116 120.400 0.083 0.000 2.441 250 D HA 0.474 5.166 4.640 0.087 0.000 0.221 250 D C -0.845 175.519 176.300 0.106 0.000 1.156 250 D CA 0.100 54.140 54.000 0.068 0.000 0.896 250 D CB 0.292 41.114 40.800 0.038 0.000 1.028 250 D HN 0.287 nan 8.370 nan 0.000 0.509 251 L N 3.146 124.427 121.223 0.096 0.000 2.350 251 L HA 0.386 4.778 4.340 0.087 0.000 0.260 251 L C 1.174 178.079 176.870 0.059 0.000 1.015 251 L CA -1.124 53.774 54.840 0.096 0.000 0.821 251 L CB 1.712 43.812 42.059 0.068 0.000 1.370 251 L HN 0.008 nan 8.230 nan 0.000 0.416 252 K N 0.729 121.155 120.400 0.044 0.000 2.362 252 K HA -0.015 4.357 4.320 0.087 0.000 0.200 252 K C 0.095 176.704 176.600 0.015 0.000 1.046 252 K CA 0.684 56.986 56.287 0.027 0.000 0.952 252 K CB -0.296 32.225 32.500 0.034 0.000 0.753 252 K HN 0.318 nan 8.250 nan 0.000 0.466 253 F N 1.804 121.671 119.950 -0.138 0.000 2.471 253 F HA 0.050 4.629 4.527 0.087 0.000 0.365 253 F C 0.171 175.899 175.800 -0.120 0.000 1.095 253 F CA -1.194 56.717 58.000 -0.149 0.000 1.174 253 F CB 0.325 39.195 39.000 -0.217 0.000 1.105 253 F HN -0.082 nan 8.300 nan 0.000 0.535 254 D N 6.908 126.988 120.400 -0.534 0.000 2.336 254 D HA 0.053 4.744 4.640 0.087 0.000 0.249 254 D C 1.053 177.105 176.300 -0.413 0.000 1.213 254 D CA -0.204 53.583 54.000 -0.355 0.000 0.870 254 D CB 0.820 41.441 40.800 -0.298 0.000 1.076 254 D HN 0.509 nan 8.370 nan 0.000 0.483 255 M N 2.480 122.007 119.600 -0.123 0.000 2.446 255 M HA -0.088 4.444 4.480 0.087 0.000 0.263 255 M C 1.381 177.630 176.300 -0.085 0.000 1.066 255 M CA 0.892 56.183 55.300 -0.016 0.000 1.087 255 M CB -0.465 32.147 32.600 0.020 0.000 1.406 255 M HN 0.577 nan 8.290 nan 0.000 0.459 256 E N 0.201 120.322 120.200 -0.132 0.000 2.204 256 E HA -0.212 4.190 4.350 0.087 0.000 0.195 256 E C 1.853 178.381 176.600 -0.120 0.000 0.990 256 E CA 0.805 57.138 56.400 -0.111 0.000 0.821 256 E CB -0.132 29.503 29.700 -0.107 0.000 0.750 256 E HN 0.640 nan 8.360 nan 0.000 0.477 257 Q N 0.172 119.849 119.800 -0.205 0.000 2.234 257 Q HA -0.146 4.246 4.340 0.087 0.000 0.206 257 Q C 2.068 178.025 176.000 -0.072 0.000 0.980 257 Q CA 0.857 56.546 55.803 -0.191 0.000 0.869 257 Q CB -0.083 28.420 28.738 -0.392 0.000 0.912 257 Q HN 0.336 nan 8.270 nan 0.000 0.436 258 L N 0.542 121.746 121.223 -0.031 0.000 2.478 258 L HA -0.029 4.363 4.340 0.087 0.000 0.223 258 L C 0.370 177.250 176.870 0.017 0.000 1.140 258 L CA 0.219 55.075 54.840 0.026 0.000 0.842 258 L CB -0.014 42.074 42.059 0.049 0.000 0.953 258 L HN 0.026 nan 8.230 nan 0.000 0.452 259 K N 1.392 121.790 120.400 -0.004 0.000 2.484 259 K HA -0.062 4.310 4.320 0.087 0.000 0.280 259 K C -0.049 176.564 176.600 0.022 0.000 1.013 259 K CA 0.235 56.529 56.287 0.012 0.000 1.029 259 K CB 0.178 32.675 32.500 -0.005 0.000 0.902 259 K HN 0.103 nan 8.250 nan 0.000 0.481 260 D N 1.309 121.740 120.400 0.051 0.000 2.837 260 D HA -0.150 4.542 4.640 0.087 0.000 0.230 260 D C 0.424 176.729 176.300 0.008 0.000 1.152 260 D CA 1.538 55.565 54.000 0.045 0.000 0.736 260 D CB -1.289 39.525 40.800 0.023 0.000 1.084 260 D HN 0.678 nan 8.370 nan 0.000 0.429 261 S N -1.555 114.156 115.700 0.018 0.000 2.540 261 S HA 0.191 4.713 4.470 0.087 0.000 0.222 261 S C 0.684 175.301 174.600 0.028 0.000 1.008 261 S CA -0.434 57.780 58.200 0.024 0.000 0.939 261 S CB 1.008 64.272 63.200 0.108 0.000 0.865 261 S HN 0.209 nan 8.310 nan 0.000 0.499 262 I N 3.018 123.596 120.570 0.014 0.000 2.377 262 I HA 0.415 4.637 4.170 0.087 0.000 0.293 262 I C -0.466 175.639 176.117 -0.019 0.000 0.987 262 I CA -0.624 60.685 61.300 0.015 0.000 1.185 262 I CB 1.343 39.338 38.000 -0.010 0.000 1.341 262 I HN 0.141 nan 8.210 nan 0.000 0.455 263 D N 6.318 126.710 120.400 -0.013 0.000 2.402 263 D HA 0.140 4.832 4.640 0.087 0.000 0.235 263 D C 1.115 177.404 176.300 -0.018 0.000 1.226 263 D CA -0.161 53.825 54.000 -0.022 0.000 0.918 263 D CB 0.641 41.425 40.800 -0.027 0.000 1.043 263 D HN 0.401 nan 8.370 nan 0.000 0.506 264 R N 2.099 122.578 120.500 -0.034 0.000 2.280 264 R HA -0.026 4.366 4.340 0.087 0.000 0.207 264 R C 1.214 177.486 176.300 -0.047 0.000 1.043 264 R CA 0.726 56.790 56.100 -0.061 0.000 1.006 264 R CB 0.383 30.627 30.300 -0.093 0.000 0.885 264 R HN 0.485 nan 8.270 nan 0.000 0.467 265 E N 0.438 120.624 120.200 -0.022 0.000 2.442 265 E HA -0.003 4.399 4.350 0.087 0.000 0.195 265 E C -0.037 176.565 176.600 0.003 0.000 1.030 265 E CA 0.497 56.889 56.400 -0.013 0.000 0.869 265 E CB 0.398 30.096 29.700 -0.004 0.000 0.857 265 E HN 0.114 nan 8.360 nan 0.000 0.505 266 K N 1.495 121.904 120.400 0.015 0.000 2.602 266 K HA 0.365 4.737 4.320 0.087 0.000 0.201 266 K C -0.832 175.829 176.600 0.102 0.000 1.070 266 K CA -0.056 56.264 56.287 0.054 0.000 1.026 266 K CB 0.780 33.301 32.500 0.034 0.000 1.534 266 K HN -0.027 nan 8.250 nan 0.000 0.560 267 I N 1.294 121.922 120.570 0.096 0.000 2.465 267 I HA 0.531 4.753 4.170 0.087 0.000 0.291 267 I C -0.435 175.823 176.117 0.235 0.000 1.014 267 I CA -0.910 60.459 61.300 0.116 0.000 1.093 267 I CB 1.993 39.948 38.000 -0.075 0.000 1.267 267 I HN 0.316 nan 8.210 nan 0.000 0.431 268 A N 5.123 128.142 122.820 0.333 0.000 2.469 268 A HA 0.845 5.217 4.320 0.087 0.000 0.299 268 A C -1.518 176.272 177.584 0.343 0.000 1.098 268 A CA -0.677 51.565 52.037 0.341 0.000 0.737 268 A CB 2.286 21.440 19.000 0.256 0.000 1.312 268 A HN 0.459 nan 8.150 nan 0.000 0.414 269 V N 2.152 122.127 119.914 0.101 0.000 2.540 269 V HA 0.739 4.911 4.120 0.087 0.000 0.302 269 V C -1.034 174.947 176.094 -0.188 0.000 1.035 269 V CA -0.565 61.628 62.300 -0.178 0.000 0.873 269 V CB 1.096 32.496 31.823 -0.704 0.000 0.992 269 V HN 0.705 nan 8.190 nan 0.000 0.428 270 I N 5.420 125.847 120.570 -0.239 0.000 2.730 270 I HA 0.900 5.122 4.170 0.087 0.000 0.298 270 I C 0.243 175.887 176.117 -0.788 0.000 1.089 270 I CA -0.588 60.506 61.300 -0.344 0.000 1.041 270 I CB 2.389 40.326 38.000 -0.106 0.000 1.235 270 I HN 0.805 nan 8.210 nan 0.000 0.423 271 G N 2.235 110.540 108.800 -0.825 0.000 2.632 271 G HA2 0.307 4.319 3.960 0.087 0.000 0.292 271 G HA3 0.307 4.319 3.960 0.087 0.000 0.292 271 G C -2.260 172.262 174.900 -0.631 0.000 1.465 271 G CA -0.473 43.974 45.100 -1.089 0.000 0.824 271 G HN 0.710 nan 8.290 nan 0.000 0.509 272 H N 0.676 119.361 119.070 -0.641 0.000 2.469 272 H HA 0.599 5.206 4.556 0.085 0.000 0.342 272 H C 0.825 176.070 175.328 -0.139 0.000 1.115 272 H CA 0.514 56.356 56.048 -0.343 0.000 1.204 272 H CB 1.820 31.492 29.762 -0.150 0.000 1.492 272 H HN 0.981 nan 8.280 nan 0.000 0.499 273 S N 3.413 118.855 115.700 -0.431 0.000 4.151 273 S HA -0.335 4.187 4.470 0.087 0.000 0.617 273 S C 1.360 176.067 174.600 0.179 0.000 1.878 273 S CA 1.209 59.290 58.200 -0.199 0.000 4.245 273 S CB -1.765 61.139 63.200 -0.492 0.000 0.205 273 S HN 0.789 nan 8.310 nan 0.000 0.468 274 F N 2.116 122.164 119.950 0.164 0.000 2.154 274 F HA -0.041 4.537 4.527 0.085 0.000 0.301 274 F C 2.342 178.123 175.800 -0.031 0.000 1.087 274 F CA 1.423 59.553 58.000 0.216 0.000 1.274 274 F CB -0.674 38.454 39.000 0.212 0.000 1.009 274 F HN 0.560 nan 8.300 nan 0.000 0.485 275 G N -0.766 108.072 108.800 0.062 0.000 2.443 275 G HA2 -0.170 3.842 3.960 0.087 0.000 0.219 275 G HA3 -0.170 3.842 3.960 0.087 0.000 0.219 275 G C 1.730 176.497 174.900 -0.221 0.000 1.131 275 G CA 0.669 45.653 45.100 -0.193 0.000 0.775 275 G HN 0.517 nan 8.290 nan 0.000 0.547 276 G N 1.067 109.787 108.800 -0.134 0.000 2.394 276 G HA2 0.097 4.109 3.960 0.087 0.000 0.215 276 G HA3 0.097 4.109 3.960 0.087 0.000 0.215 276 G C 2.032 176.892 174.900 -0.067 0.000 1.165 276 G CA 1.348 46.369 45.100 -0.131 0.000 0.784 276 G HN 0.550 nan 8.290 nan 0.000 0.535 277 A N 0.507 123.343 122.820 0.028 0.000 1.908 277 A HA -0.044 4.328 4.320 0.087 0.000 0.218 277 A C 2.517 180.060 177.584 -0.068 0.000 1.181 277 A CA 2.485 54.525 52.037 0.005 0.000 0.627 277 A CB -1.019 18.017 19.000 0.059 0.000 0.818 277 A HN 0.292 nan 8.150 nan 0.000 0.445 278 T N -0.199 114.305 114.554 -0.085 0.000 2.720 278 T HA -0.144 4.258 4.350 0.087 0.000 0.268 278 T C 1.858 176.412 174.700 -0.244 0.000 1.037 278 T CA 1.523 63.505 62.100 -0.197 0.000 1.144 278 T CB -0.536 68.165 68.868 -0.280 0.000 0.864 278 T HN 0.168 nan 8.240 nan 0.000 0.444 279 V N 1.359 121.114 119.914 -0.265 0.000 2.282 279 V HA -0.212 3.960 4.120 0.087 0.000 0.249 279 V C 2.354 178.293 176.094 -0.257 0.000 1.057 279 V CA 1.735 63.853 62.300 -0.303 0.000 1.032 279 V CB -0.587 31.053 31.823 -0.305 0.000 0.645 279 V HN 0.501 nan 8.190 nan 0.000 0.447 280 I N -0.742 119.706 120.570 -0.205 0.000 2.286 280 I HA -0.238 3.984 4.170 0.087 0.000 0.245 280 I C 2.604 178.610 176.117 -0.185 0.000 1.104 280 I CA 1.484 62.676 61.300 -0.181 0.000 1.397 280 I CB -0.347 37.568 38.000 -0.141 0.000 1.072 280 I HN 0.319 nan 8.210 nan 0.000 0.417 281 Q N 0.808 120.496 119.800 -0.187 0.000 2.084 281 Q HA -0.177 4.215 4.340 0.087 0.000 0.202 281 Q C 2.108 178.015 176.000 -0.156 0.000 0.978 281 Q CA 2.422 58.122 55.803 -0.171 0.000 0.844 281 Q CB -0.399 28.242 28.738 -0.160 0.000 0.898 281 Q HN 0.377 nan 8.270 nan 0.000 0.426 282 T N 0.762 115.198 114.554 -0.198 0.000 2.708 282 T HA -0.103 4.299 4.350 0.087 0.000 0.266 282 T C 1.698 176.308 174.700 -0.149 0.000 1.037 282 T CA 1.377 63.346 62.100 -0.217 0.000 1.146 282 T CB -0.300 68.314 68.868 -0.424 0.000 0.865 282 T HN 0.230 nan 8.240 nan 0.000 0.435 283 L N 1.558 122.679 121.223 -0.169 0.000 2.079 283 L HA -0.136 4.256 4.340 0.087 0.000 0.210 283 L C 2.916 179.766 176.870 -0.034 0.000 1.081 283 L CA 1.516 56.314 54.840 -0.070 0.000 0.752 283 L CB -0.728 41.277 42.059 -0.091 0.000 0.896 283 L HN 0.405 nan 8.230 nan 0.000 0.433 284 S N -0.831 114.826 115.700 -0.071 0.000 2.402 284 S HA -0.177 4.345 4.470 0.087 0.000 0.229 284 S C 1.645 176.226 174.600 -0.031 0.000 1.021 284 S CA 1.173 59.338 58.200 -0.059 0.000 0.974 284 S CB -0.177 62.966 63.200 -0.096 0.000 0.800 284 S HN 0.530 nan 8.310 nan 0.000 0.484 285 E N 0.297 120.484 120.200 -0.021 0.000 2.307 285 E HA 0.151 4.553 4.350 0.087 0.000 0.195 285 E C -0.375 176.248 176.600 0.039 0.000 0.975 285 E CA 0.297 56.697 56.400 -0.001 0.000 0.878 285 E CB 0.276 29.969 29.700 -0.012 0.000 0.845 285 E HN 0.394 nan 8.360 nan 0.000 0.488 286 D N 0.245 120.698 120.400 0.088 0.000 2.389 286 D HA 0.104 4.796 4.640 0.087 0.000 0.256 286 D C -0.179 176.226 176.300 0.176 0.000 1.239 286 D CA -0.240 53.853 54.000 0.155 0.000 0.925 286 D CB 1.261 42.236 40.800 0.292 0.000 1.145 286 D HN -0.253 nan 8.370 nan 0.000 0.542 287 Q N 1.513 121.361 119.800 0.079 0.000 2.482 287 Q HA 0.153 4.545 4.340 0.087 0.000 0.209 287 Q C 1.601 177.614 176.000 0.022 0.000 0.961 287 Q CA 0.494 56.332 55.803 0.058 0.000 0.945 287 Q CB 0.167 28.921 28.738 0.028 0.000 1.012 287 Q HN 0.390 nan 8.270 nan 0.000 0.515 288 R N -0.861 119.614 120.500 -0.043 0.000 2.148 288 R HA -0.014 4.378 4.340 0.087 0.000 0.227 288 R C -0.235 175.933 176.300 -0.220 0.000 1.103 288 R CA 0.380 56.377 56.100 -0.172 0.000 0.983 288 R CB 0.021 30.140 30.300 -0.302 0.000 0.874 288 R HN 0.135 nan 8.270 nan 0.000 0.451 289 F N 0.898 120.850 119.950 0.003 0.000 2.445 289 F HA 0.143 4.720 4.527 0.083 0.000 0.359 289 F C 1.390 177.195 175.800 0.010 0.000 1.101 289 F CA -0.220 57.786 58.000 0.010 0.000 1.177 289 F CB 0.871 39.868 39.000 -0.004 0.000 1.110 289 F HN -0.306 nan 8.300 nan 0.000 0.522 290 R N 1.907 122.518 120.500 0.185 0.000 2.254 290 R HA 0.175 4.566 4.340 0.087 0.000 0.195 290 R C -0.035 176.326 176.300 0.102 0.000 0.957 290 R CA 0.362 56.528 56.100 0.110 0.000 1.024 290 R CB -0.667 29.681 30.300 0.080 0.000 0.952 290 R HN 0.718 nan 8.270 nan 0.000 0.484 291 C N -3.942 115.446 119.300 0.147 0.000 3.306 291 C HA 0.885 5.397 4.460 0.087 0.000 0.335 291 C C -0.186 174.887 174.990 0.138 0.000 1.382 291 C CA -0.886 58.211 59.018 0.131 0.000 1.254 291 C CB 1.567 29.405 27.740 0.162 0.000 1.555 291 C HN 0.308 nan 8.230 nan 0.000 0.463 292 G N 0.129 108.992 108.800 0.105 0.000 2.659 292 G HA2 0.784 4.795 3.960 0.087 0.000 0.296 292 G HA3 0.784 4.795 3.960 0.087 0.000 0.296 292 G C -1.729 173.122 174.900 -0.083 0.000 1.369 292 G CA -0.741 44.340 45.100 -0.032 0.000 0.937 292 G HN 0.995 nan 8.290 nan 0.000 0.485 293 I N 1.220 121.693 120.570 -0.163 0.000 2.439 293 I HA 0.502 4.724 4.170 0.087 0.000 0.285 293 I C 0.166 176.076 176.117 -0.345 0.000 1.021 293 I CA -0.906 60.235 61.300 -0.265 0.000 1.091 293 I CB 2.179 40.081 38.000 -0.163 0.000 1.242 293 I HN 0.577 nan 8.210 nan 0.000 0.439 294 A N 8.068 130.636 122.820 -0.420 0.000 2.253 294 A HA 0.699 5.071 4.320 0.087 0.000 0.316 294 A C -0.462 176.922 177.584 -0.333 0.000 1.327 294 A CA -0.427 51.405 52.037 -0.343 0.000 0.917 294 A CB 0.278 19.107 19.000 -0.284 0.000 1.162 294 A HN 0.724 nan 8.150 nan 0.000 0.535 295 L N 2.558 123.543 121.223 -0.396 0.000 2.268 295 L HA 0.243 4.635 4.340 0.087 0.000 0.289 295 L C -0.111 176.439 176.870 -0.533 0.000 1.064 295 L CA -0.486 53.961 54.840 -0.655 0.000 0.824 295 L CB 0.289 41.884 42.059 -0.773 0.000 1.202 295 L HN 0.732 nan 8.230 nan 0.000 0.433 296 D N 2.920 123.078 120.400 -0.403 0.000 2.735 296 D HA -0.177 4.515 4.640 0.087 0.000 0.235 296 D C 0.441 176.769 176.300 0.046 0.000 1.175 296 D CA 0.881 54.845 54.000 -0.061 0.000 0.683 296 D CB -0.076 40.726 40.800 0.003 0.000 1.008 296 D HN 0.697 nan 8.370 nan 0.000 0.416 297 A N 0.463 123.347 122.820 0.107 0.000 2.498 297 A HA 0.255 4.627 4.320 0.087 0.000 0.239 297 A C 0.141 177.923 177.584 0.330 0.000 1.068 297 A CA 0.044 52.179 52.037 0.163 0.000 0.766 297 A CB 0.250 19.367 19.000 0.195 0.000 1.003 297 A HN 0.434 nan 8.150 nan 0.000 0.497 298 W N 4.438 125.810 121.300 0.120 0.000 2.283 298 W HA 0.478 5.189 4.660 0.085 0.000 0.317 298 W C 0.248 176.837 176.519 0.117 0.000 1.042 298 W CA -1.192 56.257 57.345 0.173 0.000 1.348 298 W CB 0.831 30.375 29.460 0.141 0.000 1.216 298 W HN 0.629 nan 8.180 nan 0.000 0.404 299 M N 5.429 124.967 119.600 -0.104 0.000 2.541 299 M HA -0.043 4.489 4.480 0.087 0.000 0.252 299 M C 1.697 177.802 176.300 -0.326 0.000 1.125 299 M CA 0.334 55.548 55.300 -0.144 0.000 1.091 299 M CB -1.367 31.232 32.600 -0.001 0.000 1.420 299 M HN 0.600 nan 8.290 nan 0.000 0.486 300 F N 3.123 122.598 119.950 -0.791 0.000 2.115 300 F HA -0.174 4.404 4.527 0.086 0.000 0.300 300 F C -0.823 174.619 175.800 -0.596 0.000 1.092 300 F CA 2.069 59.647 58.000 -0.702 0.000 1.245 300 F CB -1.581 36.894 39.000 -0.874 0.000 0.995 300 F HN 0.148 nan 8.300 nan 0.000 0.481 301 P HA -0.078 nan 4.420 nan 0.000 0.226 301 P C -0.045 177.014 177.300 -0.401 0.000 1.153 301 P CA 0.891 63.636 63.100 -0.591 0.000 0.777 301 P CB -0.093 31.386 31.700 -0.367 0.000 0.794 302 L N -0.320 120.697 121.223 -0.342 0.000 2.380 302 L HA 0.286 4.678 4.340 0.087 0.000 0.273 302 L C 1.340 178.078 176.870 -0.220 0.000 1.138 302 L CA -0.664 54.019 54.840 -0.261 0.000 0.832 302 L CB 0.208 42.097 42.059 -0.284 0.000 1.124 302 L HN -0.019 nan 8.230 nan 0.000 0.454 303 G N 0.951 109.635 108.800 -0.193 0.000 2.539 303 G HA2 0.070 4.081 3.960 0.087 0.000 0.258 303 G HA3 0.070 4.081 3.960 0.087 0.000 0.258 303 G C 0.302 175.173 174.900 -0.048 0.000 1.202 303 G CA -0.446 44.584 45.100 -0.117 0.000 0.851 303 G HN 0.717 nan 8.290 nan 0.000 0.556 304 D N -0.132 120.294 120.400 0.043 0.000 2.178 304 D HA -0.122 4.570 4.640 0.087 0.000 0.201 304 D C 2.457 178.841 176.300 0.140 0.000 0.980 304 D CA 1.246 55.346 54.000 0.167 0.000 0.842 304 D CB 0.147 40.997 40.800 0.083 0.000 0.948 304 D HN 0.684 nan 8.370 nan 0.000 0.472 305 E N 1.276 121.487 120.200 0.017 0.000 2.268 305 E HA -0.129 4.273 4.350 0.087 0.000 0.195 305 E C 2.127 178.695 176.600 -0.053 0.000 0.995 305 E CA 0.975 57.371 56.400 -0.006 0.000 0.836 305 E CB -0.728 28.956 29.700 -0.027 0.000 0.763 305 E HN 0.341 nan 8.360 nan 0.000 0.491 306 V N -1.199 118.606 119.914 -0.183 0.000 2.515 306 V HA -0.214 3.958 4.120 0.087 0.000 0.250 306 V C 2.109 178.068 176.094 -0.226 0.000 1.058 306 V CA 1.276 63.413 62.300 -0.273 0.000 1.064 306 V CB -1.400 30.163 31.823 -0.433 0.000 0.675 306 V HN 0.002 nan 8.190 nan 0.000 0.461 307 Y N 2.668 122.960 120.300 -0.014 0.000 2.333 307 Y HA -0.081 4.518 4.550 0.083 0.000 0.290 307 Y C 2.817 178.723 175.900 0.010 0.000 1.144 307 Y CA 1.586 59.688 58.100 0.004 0.000 1.228 307 Y CB -0.520 37.943 38.460 0.006 0.000 0.985 307 Y HN 0.570 nan 8.280 nan 0.000 0.542 308 S N -1.074 114.696 115.700 0.116 0.000 2.540 308 S HA 0.185 4.707 4.470 0.087 0.000 0.218 308 S C 1.233 175.851 174.600 0.030 0.000 0.977 308 S CA -0.418 57.825 58.200 0.071 0.000 0.918 308 S CB 0.085 63.322 63.200 0.062 0.000 0.806 308 S HN 0.344 nan 8.310 nan 0.000 0.496 309 R N 0.620 121.122 120.500 0.004 0.000 2.546 309 R HA 0.433 4.825 4.340 0.087 0.000 0.320 309 R C -0.782 175.505 176.300 -0.023 0.000 1.021 309 R CA -0.011 56.080 56.100 -0.015 0.000 1.088 309 R CB 0.217 30.496 30.300 -0.035 0.000 1.278 309 R HN 0.426 nan 8.270 nan 0.000 0.557 310 I N 2.293 122.853 120.570 -0.017 0.000 2.412 310 I HA 0.197 4.419 4.170 0.087 0.000 0.279 310 I C -1.579 174.529 176.117 -0.015 0.000 1.063 310 I CA -1.935 59.350 61.300 -0.025 0.000 1.193 310 I CB 1.606 39.583 38.000 -0.038 0.000 1.370 310 I HN -0.173 nan 8.210 nan 0.000 0.479 311 P HA -0.080 nan 4.420 nan 0.000 0.221 311 P C 0.206 177.493 177.300 -0.020 0.000 1.150 311 P CA 0.943 64.037 63.100 -0.009 0.000 0.800 311 P CB 0.257 31.957 31.700 -0.001 0.000 0.787 312 Q N 0.755 120.541 119.800 -0.022 0.000 2.306 312 Q HA 0.316 4.708 4.340 0.087 0.000 0.241 312 Q C -2.275 173.683 176.000 -0.071 0.000 0.948 312 Q CA -1.925 53.859 55.803 -0.032 0.000 0.886 312 Q CB -0.937 27.800 28.738 -0.001 0.000 1.227 312 Q HN 0.091 nan 8.270 nan 0.000 0.457 313 P HA 0.041 nan 4.420 nan 0.000 0.267 313 P C -1.363 175.935 177.300 -0.003 0.000 1.200 313 P CA -0.131 62.855 63.100 -0.191 0.000 0.772 313 P CB 0.460 31.736 31.700 -0.707 0.000 0.855 314 L N 4.010 125.239 121.223 0.010 0.000 2.431 314 L HA 0.680 5.072 4.340 0.087 0.000 0.266 314 L C -1.868 174.822 176.870 -0.299 0.000 0.978 314 L CA -0.718 54.022 54.840 -0.167 0.000 0.822 314 L CB 1.540 43.406 42.059 -0.321 0.000 1.310 314 L HN 0.124 nan 8.230 nan 0.000 0.409 315 F N 5.012 124.477 119.950 -0.808 0.000 2.477 315 F HA 0.584 5.207 4.527 0.159 0.000 0.335 315 F C -1.473 173.940 175.800 -0.645 0.000 1.130 315 F CA -1.647 55.820 58.000 -0.889 0.000 0.948 315 F CB 1.198 39.261 39.000 -1.562 0.000 1.154 315 F HN 0.285 nan 8.300 nan 0.000 0.439 316 F N 6.789 126.695 119.950 -0.074 0.000 2.405 316 F HA 0.487 5.059 4.527 0.076 0.000 0.355 316 F C 0.085 175.625 175.800 -0.433 0.000 1.121 316 F CA -0.535 57.340 58.000 -0.209 0.000 1.112 316 F CB 0.961 39.952 39.000 -0.015 0.000 1.126 316 F HN 0.187 nan 8.300 nan 0.000 0.481 317 I N 4.589 124.927 120.570 -0.386 0.000 2.354 317 I HA 0.299 4.521 4.170 0.087 0.000 0.286 317 I C -0.604 175.466 176.117 -0.077 0.000 1.007 317 I CA -0.601 60.501 61.300 -0.329 0.000 1.167 317 I CB 0.847 38.584 38.000 -0.437 0.000 1.320 317 I HN 0.505 nan 8.210 nan 0.000 0.458 318 N N 3.612 122.368 118.700 0.094 0.000 2.430 318 N HA 0.420 5.212 4.740 0.087 0.000 0.298 318 N C -0.418 175.286 175.510 0.323 0.000 1.130 318 N CA -0.536 52.634 53.050 0.199 0.000 0.894 318 N CB 2.034 40.617 38.487 0.160 0.000 1.209 318 N HN 0.583 nan 8.380 nan 0.000 0.503 319 S N -1.035 114.916 115.700 0.419 0.000 2.632 319 S HA 0.203 4.725 4.470 0.087 0.000 0.271 319 S C 0.973 175.668 174.600 0.158 0.000 1.260 319 S CA -0.554 57.812 58.200 0.276 0.000 1.010 319 S CB 1.813 65.215 63.200 0.337 0.000 0.965 319 S HN 0.653 nan 8.310 nan 0.000 0.534 320 E N 0.239 120.408 120.200 -0.051 0.000 2.106 320 E HA -0.132 4.270 4.350 0.087 0.000 0.192 320 E C 0.444 177.115 176.600 0.119 0.000 0.984 320 E CA 1.168 57.514 56.400 -0.091 0.000 0.806 320 E CB -0.103 29.354 29.700 -0.406 0.000 0.750 320 E HN 0.852 nan 8.360 nan 0.000 0.458 321 Y N -1.582 118.813 120.300 0.158 0.000 2.457 321 Y HA 0.092 4.695 4.550 0.089 0.000 0.263 321 Y C 1.291 177.307 175.900 0.194 0.000 1.164 321 Y CA -0.288 57.893 58.100 0.136 0.000 1.274 321 Y CB -0.188 38.328 38.460 0.093 0.000 1.097 321 Y HN 0.143 nan 8.280 nan 0.000 0.523 322 F N 0.373 120.467 119.950 0.240 0.000 2.446 322 F HA 0.178 4.755 4.527 0.084 0.000 0.292 322 F C 1.022 176.953 175.800 0.220 0.000 1.096 322 F CA 0.281 58.391 58.000 0.182 0.000 1.438 322 F CB 0.124 39.235 39.000 0.185 0.000 1.107 322 F HN -0.223 nan 8.300 nan 0.000 0.546 323 Q N 1.229 121.113 119.800 0.140 0.000 2.354 323 Q HA 0.203 4.595 4.340 0.087 0.000 0.244 323 Q C -1.236 174.785 176.000 0.035 0.000 0.969 323 Q CA -0.004 55.791 55.803 -0.013 0.000 0.885 323 Q CB 1.090 29.860 28.738 0.053 0.000 1.241 323 Q HN 0.525 nan 8.270 nan 0.000 0.461 324 Y N -2.667 117.533 120.300 -0.167 0.000 2.571 324 Y HA 0.387 4.991 4.550 0.090 0.000 0.341 324 Y C -2.359 173.488 175.900 -0.089 0.000 1.076 324 Y CA -2.586 55.437 58.100 -0.129 0.000 1.029 324 Y CB 0.764 39.122 38.460 -0.170 0.000 1.308 324 Y HN 0.283 nan 8.280 nan 0.000 0.461 325 P HA -0.228 nan 4.420 nan 0.000 0.216 325 P C 1.487 178.734 177.300 -0.088 0.000 1.153 325 P CA 3.131 66.202 63.100 -0.048 0.000 0.858 325 P CB -0.034 31.665 31.700 -0.002 0.000 0.789 326 A N -0.949 121.875 122.820 0.008 0.000 2.070 326 A HA -0.233 4.139 4.320 0.087 0.000 0.220 326 A C 2.256 179.753 177.584 -0.145 0.000 1.159 326 A CA 1.679 53.720 52.037 0.007 0.000 0.656 326 A CB -1.409 17.697 19.000 0.177 0.000 0.800 326 A HN 0.231 nan 8.150 nan 0.000 0.453 327 N N -0.430 117.987 118.700 -0.473 0.000 2.278 327 N HA -0.046 4.746 4.740 0.087 0.000 0.181 327 N C 1.585 176.902 175.510 -0.320 0.000 1.023 327 N CA 0.865 53.613 53.050 -0.504 0.000 0.862 327 N CB -0.012 37.855 38.487 -1.033 0.000 1.003 327 N HN 0.293 nan 8.380 nan 0.000 0.431 328 I N 1.659 122.035 120.570 -0.324 0.000 2.286 328 I HA -0.211 4.011 4.170 0.087 0.000 0.248 328 I C 2.397 178.374 176.117 -0.232 0.000 1.115 328 I CA 0.703 61.850 61.300 -0.255 0.000 1.392 328 I CB -0.832 37.046 38.000 -0.204 0.000 1.065 328 I HN 0.205 nan 8.210 nan 0.000 0.418 329 I N 1.157 121.608 120.570 -0.197 0.000 2.361 329 I HA -0.266 3.956 4.170 0.087 0.000 0.251 329 I C 2.398 178.384 176.117 -0.218 0.000 1.133 329 I CA 1.563 62.753 61.300 -0.183 0.000 1.413 329 I CB -0.293 37.621 38.000 -0.143 0.000 1.073 329 I HN 0.044 nan 8.210 nan 0.000 0.424 330 K N -0.168 120.100 120.400 -0.220 0.000 2.097 330 K HA -0.076 4.296 4.320 0.087 0.000 0.205 330 K C 2.048 178.551 176.600 -0.161 0.000 1.050 330 K CA 1.566 57.695 56.287 -0.263 0.000 0.938 330 K CB -0.510 31.922 32.500 -0.113 0.000 0.718 330 K HN 0.405 nan 8.250 nan 0.000 0.442 331 M N 0.724 120.207 119.600 -0.196 0.000 2.117 331 M HA -0.146 4.386 4.480 0.087 0.000 0.262 331 M C 2.004 178.222 176.300 -0.137 0.000 1.065 331 M CA 1.605 56.692 55.300 -0.355 0.000 1.114 331 M CB -0.357 31.728 32.600 -0.859 0.000 1.361 331 M HN 0.028 nan 8.290 nan 0.000 0.408 332 K N 0.408 120.705 120.400 -0.173 0.000 2.209 332 K HA -0.113 4.259 4.320 0.087 0.000 0.204 332 K C 1.846 178.457 176.600 0.018 0.000 1.048 332 K CA 1.013 57.222 56.287 -0.130 0.000 0.940 332 K CB -0.090 32.265 32.500 -0.241 0.000 0.729 332 K HN 0.294 nan 8.250 nan 0.000 0.451 333 K N 0.175 120.528 120.400 -0.079 0.000 2.280 333 K HA -0.110 4.262 4.320 0.087 0.000 0.202 333 K C 1.841 178.496 176.600 0.093 0.000 1.047 333 K CA 0.898 57.118 56.287 -0.112 0.000 0.942 333 K CB -0.072 32.135 32.500 -0.488 0.000 0.739 333 K HN 0.204 nan 8.250 nan 0.000 0.457 334 C N -0.018 119.433 119.300 0.252 0.000 2.468 334 C HA 0.011 4.523 4.460 0.087 0.000 0.277 334 C C 0.894 176.019 174.990 0.226 0.000 1.400 334 C CA -0.478 58.727 59.018 0.312 0.000 1.770 334 C CB -0.823 27.168 27.740 0.418 0.000 1.905 334 C HN 0.248 nan 8.230 nan 0.000 0.519 335 Y N 1.189 121.550 120.300 0.102 0.000 2.346 335 Y HA 0.408 5.008 4.550 0.085 0.000 0.330 335 Y C 0.677 176.613 175.900 0.059 0.000 1.178 335 Y CA 0.786 58.938 58.100 0.085 0.000 1.331 335 Y CB 0.565 39.059 38.460 0.057 0.000 1.253 335 Y HN 0.087 nan 8.280 nan 0.000 0.529 336 S N 2.745 118.545 115.700 0.166 0.000 2.556 336 S HA 0.327 4.849 4.470 0.087 0.000 0.280 336 S C -2.406 172.245 174.600 0.085 0.000 1.141 336 S CA -1.203 57.062 58.200 0.109 0.000 0.883 336 S CB 1.288 64.532 63.200 0.074 0.000 1.103 336 S HN 0.289 nan 8.310 nan 0.000 0.453 337 P HA -0.033 nan 4.420 nan 0.000 0.222 337 P C 0.726 178.053 177.300 0.045 0.000 1.147 337 P CA 0.928 64.066 63.100 0.064 0.000 0.790 337 P CB -0.067 31.665 31.700 0.053 0.000 0.780 338 D N -1.163 119.258 120.400 0.036 0.000 2.349 338 D HA -0.021 4.671 4.640 0.087 0.000 0.224 338 D C 0.276 176.585 176.300 0.014 0.000 1.029 338 D CA 0.495 54.510 54.000 0.025 0.000 0.879 338 D CB 0.046 40.859 40.800 0.022 0.000 0.906 338 D HN 0.166 nan 8.370 nan 0.000 0.528 339 K N 0.020 120.426 120.400 0.010 0.000 2.385 339 K HA 0.324 4.696 4.320 0.087 0.000 0.248 339 K C -0.969 175.609 176.600 -0.036 0.000 0.955 339 K CA -0.924 55.353 56.287 -0.018 0.000 0.816 339 K CB 2.195 34.680 32.500 -0.025 0.000 1.250 339 K HN -0.217 nan 8.250 nan 0.000 0.434 340 E N 2.277 122.441 120.200 -0.060 0.000 2.089 340 E HA 0.172 4.574 4.350 0.087 0.000 0.284 340 E C -1.266 175.272 176.600 -0.103 0.000 1.023 340 E CA -0.306 56.059 56.400 -0.059 0.000 0.819 340 E CB 0.581 30.232 29.700 -0.082 0.000 1.076 340 E HN 0.264 nan 8.360 nan 0.000 0.396 341 R N 3.452 123.847 120.500 -0.174 0.000 2.561 341 R HA 0.527 4.919 4.340 0.087 0.000 0.297 341 R C -0.801 175.445 176.300 -0.090 0.000 0.969 341 R CA -0.818 55.101 56.100 -0.301 0.000 0.879 341 R CB 1.428 31.148 30.300 -0.966 0.000 1.178 341 R HN 0.272 nan 8.270 nan 0.000 0.445 342 K N 2.371 122.841 120.400 0.117 0.000 2.385 342 K HA 0.552 4.923 4.320 0.087 0.000 0.248 342 K C -1.037 175.898 176.600 0.558 0.000 0.955 342 K CA -0.690 55.764 56.287 0.277 0.000 0.816 342 K CB 2.655 35.176 32.500 0.034 0.000 1.250 342 K HN 0.571 nan 8.250 nan 0.000 0.434 343 M N 3.402 123.327 119.600 0.540 0.000 2.322 343 M HA 0.497 5.029 4.480 0.087 0.000 0.286 343 M C -1.575 174.944 176.300 0.365 0.000 1.111 343 M CA -0.733 54.856 55.300 0.483 0.000 0.941 343 M CB 1.624 34.453 32.600 0.381 0.000 1.671 343 M HN 0.703 nan 8.290 nan 0.000 0.470 344 I N -0.069 120.672 120.570 0.285 0.000 2.934 344 I HA 0.781 5.003 4.170 0.087 0.000 0.306 344 I C -1.200 174.986 176.117 0.115 0.000 1.110 344 I CA -0.590 60.829 61.300 0.197 0.000 1.019 344 I CB 2.727 40.868 38.000 0.234 0.000 1.227 344 I HN 0.529 nan 8.210 nan 0.000 0.434 345 T N 4.564 119.176 114.554 0.096 0.000 2.848 345 T HA 0.554 4.956 4.350 0.087 0.000 0.285 345 T C -0.222 174.505 174.700 0.046 0.000 0.995 345 T CA -0.304 61.842 62.100 0.077 0.000 0.970 345 T CB 1.449 70.355 68.868 0.063 0.000 0.976 345 T HN 0.397 nan 8.240 nan 0.000 0.441 346 I N 3.516 124.105 120.570 0.032 0.000 2.379 346 I HA 0.229 4.451 4.170 0.087 0.000 0.290 346 I C 1.018 177.076 176.117 -0.097 0.000 1.063 346 I CA -0.512 60.769 61.300 -0.033 0.000 1.351 346 I CB 0.480 38.434 38.000 -0.077 0.000 1.410 346 I HN 0.340 nan 8.210 nan 0.000 0.505 347 R N 4.789 125.239 120.500 -0.084 0.000 2.522 347 R HA 0.146 4.538 4.340 0.087 0.000 0.284 347 R C 1.133 177.314 176.300 -0.198 0.000 1.032 347 R CA 0.776 56.803 56.100 -0.121 0.000 1.049 347 R CB 0.274 30.545 30.300 -0.048 0.000 0.956 347 R HN 1.033 nan 8.270 nan 0.000 0.422 348 G N 1.673 110.241 108.800 -0.386 0.000 2.148 348 G HA2 -0.317 3.695 3.960 0.087 0.000 0.254 348 G HA3 -0.317 3.695 3.960 0.087 0.000 0.254 348 G C 0.091 174.742 174.900 -0.416 0.000 0.981 348 G CA 0.477 45.345 45.100 -0.388 0.000 0.670 348 G HN 0.701 nan 8.290 nan 0.000 0.528 349 S N -0.888 114.523 115.700 -0.481 0.000 2.654 349 S HA 0.861 5.383 4.470 0.087 0.000 0.283 349 S C 0.381 174.871 174.600 -0.183 0.000 1.180 349 S CA -0.072 57.957 58.200 -0.285 0.000 1.021 349 S CB 2.689 65.729 63.200 -0.268 0.000 1.018 349 S HN 1.758 nan 8.310 nan 0.000 0.532 350 V N -0.861 119.044 119.914 -0.015 0.000 3.166 350 V HA 0.523 4.695 4.120 0.087 0.000 0.317 350 V C 1.300 177.514 176.094 0.201 0.000 1.136 350 V CA -0.664 61.736 62.300 0.167 0.000 1.035 350 V CB 0.629 32.540 31.823 0.146 0.000 1.110 350 V HN 1.030 nan 8.190 nan 0.000 0.450 351 H N 0.555 119.741 119.070 0.194 0.000 2.387 351 H HA -0.083 4.525 4.556 0.085 0.000 0.299 351 H C 1.949 177.425 175.328 0.246 0.000 1.099 351 H CA 2.641 58.802 56.048 0.187 0.000 1.315 351 H CB 0.174 29.947 29.762 0.019 0.000 1.380 351 H HN 0.707 nan 8.280 nan 0.000 0.513 352 Q N 0.056 119.931 119.800 0.125 0.000 2.488 352 Q HA -0.061 4.330 4.340 0.087 0.000 0.211 352 Q C 1.515 177.411 176.000 -0.172 0.000 0.967 352 Q CA 0.628 56.423 55.803 -0.013 0.000 0.926 352 Q CB -0.297 28.448 28.738 0.012 0.000 0.992 352 Q HN 0.625 nan 8.270 nan 0.000 0.506 353 N N -0.311 118.234 118.700 -0.257 0.000 2.364 353 N HA -0.108 4.684 4.740 0.087 0.000 0.183 353 N C 0.766 175.925 175.510 -0.586 0.000 1.022 353 N CA 0.765 53.528 53.050 -0.480 0.000 0.883 353 N CB -0.061 38.087 38.487 -0.565 0.000 0.965 353 N HN 0.164 nan 8.380 nan 0.000 0.438 354 F N 0.109 119.876 119.950 -0.305 0.000 2.615 354 F HA 0.302 4.880 4.527 0.084 0.000 0.297 354 F C 1.204 176.839 175.800 -0.274 0.000 1.124 354 F CA -0.159 57.650 58.000 -0.318 0.000 1.451 354 F CB -0.048 38.654 39.000 -0.497 0.000 1.103 354 F HN -0.083 nan 8.300 nan 0.000 0.569 355 A N -0.423 122.250 122.820 -0.245 0.000 2.313 355 A HA 0.412 4.784 4.320 0.087 0.000 0.323 355 A C 0.576 178.020 177.584 -0.232 0.000 1.133 355 A CA -0.542 51.252 52.037 -0.406 0.000 0.847 355 A CB 0.470 19.169 19.000 -0.502 0.000 1.308 355 A HN 0.025 nan 8.150 nan 0.000 0.475 356 D N -0.084 120.197 120.400 -0.199 0.000 2.312 356 D HA -0.034 4.658 4.640 0.087 0.000 0.211 356 D C 0.923 177.150 176.300 -0.122 0.000 0.964 356 D CA 1.144 55.110 54.000 -0.057 0.000 0.877 356 D CB -0.179 40.611 40.800 -0.018 0.000 0.924 356 D HN 0.521 nan 8.370 nan 0.000 0.515 357 F N 0.581 120.510 119.950 -0.033 0.000 2.546 357 F HA -0.085 4.493 4.527 0.086 0.000 0.298 357 F C 2.461 178.157 175.800 -0.173 0.000 1.120 357 F CA 0.666 58.634 58.000 -0.053 0.000 1.456 357 F CB -0.266 38.712 39.000 -0.037 0.000 1.088 357 F HN -0.108 nan 8.300 nan 0.000 0.572 358 T N -0.985 113.456 114.554 -0.188 0.000 2.977 358 T HA -0.167 4.235 4.350 0.087 0.000 0.271 358 T C 1.262 175.610 174.700 -0.588 0.000 1.105 358 T CA 1.274 63.110 62.100 -0.440 0.000 1.116 358 T CB -0.368 68.099 68.868 -0.669 0.000 0.878 358 T HN 0.178 nan 8.240 nan 0.000 0.509 359 F N -0.200 119.636 119.950 -0.189 0.000 2.678 359 F HA 0.541 5.119 4.527 0.085 0.000 0.305 359 F C 1.900 177.566 175.800 -0.223 0.000 1.090 359 F CA -0.287 57.580 58.000 -0.223 0.000 1.272 359 F CB -0.110 38.701 39.000 -0.316 0.000 1.060 359 F HN 0.119 nan 8.300 nan 0.000 0.576 360 A N -0.392 122.389 122.820 -0.065 0.000 2.081 360 A HA 0.155 4.527 4.320 0.087 0.000 0.214 360 A C 1.281 178.999 177.584 0.223 0.000 1.158 360 A CA 1.253 53.277 52.037 -0.022 0.000 0.724 360 A CB -0.548 18.352 19.000 -0.167 0.000 0.826 360 A HN 0.264 nan 8.150 nan 0.000 0.463 361 T N -4.405 110.245 114.554 0.159 0.000 2.864 361 T HA 0.611 5.012 4.350 0.087 0.000 0.289 361 T C 0.497 175.253 174.700 0.094 0.000 1.082 361 T CA -0.136 62.066 62.100 0.171 0.000 1.009 361 T CB 1.153 70.133 68.868 0.187 0.000 1.234 361 T HN 0.543 nan 8.240 nan 0.000 0.526 362 G N 0.090 108.940 108.800 0.082 0.000 2.684 362 G HA2 0.297 4.308 3.960 0.087 0.000 0.255 362 G HA3 0.297 4.308 3.960 0.087 0.000 0.255 362 G C 0.590 175.521 174.900 0.052 0.000 1.219 362 G CA -0.643 44.490 45.100 0.055 0.000 0.901 362 G HN 0.889 nan 8.290 nan 0.000 0.548 363 K N -0.318 120.106 120.400 0.041 0.000 2.026 363 K HA -0.110 4.262 4.320 0.087 0.000 0.208 363 K C 2.408 179.048 176.600 0.068 0.000 1.048 363 K CA 1.077 57.391 56.287 0.046 0.000 0.929 363 K CB -0.214 32.303 32.500 0.028 0.000 0.713 363 K HN 0.338 nan 8.250 nan 0.000 0.439 364 I N 0.993 121.593 120.570 0.050 0.000 2.193 364 I HA -0.232 3.990 4.170 0.087 0.000 0.240 364 I C 2.074 178.238 176.117 0.079 0.000 1.084 364 I CA 1.012 62.343 61.300 0.052 0.000 1.365 364 I CB -0.274 37.740 38.000 0.024 0.000 1.064 364 I HN 0.110 nan 8.210 nan 0.000 0.410 365 I N 0.590 121.201 120.570 0.068 0.000 2.208 365 I HA -0.225 3.997 4.170 0.087 0.000 0.245 365 I C 2.579 178.746 176.117 0.085 0.000 1.097 365 I CA 1.774 63.118 61.300 0.074 0.000 1.363 365 I CB -1.994 36.051 38.000 0.075 0.000 1.051 365 I HN 0.296 nan 8.210 nan 0.000 0.413 366 G N -0.289 108.562 108.800 0.085 0.000 2.421 366 G HA2 -0.286 3.726 3.960 0.087 0.000 0.216 366 G HA3 -0.286 3.726 3.960 0.087 0.000 0.216 366 G C 1.712 176.648 174.900 0.061 0.000 1.171 366 G CA 0.724 45.863 45.100 0.065 0.000 0.775 366 G HN 0.402 nan 8.290 nan 0.000 0.543 367 H N 0.370 119.448 119.070 0.013 0.000 2.353 367 H HA 0.072 4.680 4.556 0.086 0.000 0.300 367 H C 2.655 177.992 175.328 0.015 0.000 1.090 367 H CA 1.473 57.530 56.048 0.015 0.000 1.327 367 H CB -0.050 29.719 29.762 0.013 0.000 1.383 367 H HN 0.306 nan 8.280 nan 0.000 0.508 368 M N 0.047 119.738 119.600 0.152 0.000 2.213 368 M HA -0.135 4.397 4.480 0.087 0.000 0.263 368 M C 1.990 178.312 176.300 0.036 0.000 1.062 368 M CA 1.151 56.505 55.300 0.091 0.000 1.105 368 M CB 0.054 32.697 32.600 0.073 0.000 1.385 368 M HN 0.148 nan 8.290 nan 0.000 0.417 369 L N -0.191 121.049 121.223 0.028 0.000 2.592 369 L HA 0.075 4.467 4.340 0.087 0.000 0.227 369 L C 0.357 177.220 176.870 -0.012 0.000 1.127 369 L CA 0.005 54.851 54.840 0.011 0.000 0.884 369 L CB -0.168 41.909 42.059 0.030 0.000 1.065 369 L HN 0.280 nan 8.230 nan 0.000 0.457 370 K N -0.478 119.896 120.400 -0.042 0.000 3.129 370 K HA -0.211 4.161 4.320 0.087 0.000 0.273 370 K C 0.767 177.348 176.600 -0.030 0.000 1.123 370 K CA 0.408 56.659 56.287 -0.061 0.000 0.800 370 K CB -1.981 30.505 32.500 -0.022 0.000 1.238 370 K HN 0.357 nan 8.250 nan 0.000 0.492 371 L N -0.473 120.730 121.223 -0.032 0.000 2.477 371 L HA 0.085 4.477 4.340 0.087 0.000 0.220 371 L C 0.739 177.555 176.870 -0.090 0.000 1.106 371 L CA 0.614 55.435 54.840 -0.031 0.000 0.851 371 L CB 0.048 42.113 42.059 0.011 0.000 0.994 371 L HN 0.136 nan 8.230 nan 0.000 0.462 372 K N -0.550 119.792 120.400 -0.097 0.000 2.385 372 K HA 0.563 4.935 4.320 0.087 0.000 0.248 372 K C -0.116 176.405 176.600 -0.131 0.000 0.955 372 K CA -0.544 55.677 56.287 -0.110 0.000 0.816 372 K CB 2.387 34.860 32.500 -0.045 0.000 1.250 372 K HN -0.071 nan 8.250 nan 0.000 0.434 373 G N -0.025 108.738 108.800 -0.062 0.000 2.702 373 G HA2 0.075 4.087 3.960 0.087 0.000 0.254 373 G HA3 0.075 4.087 3.960 0.087 0.000 0.254 373 G C -0.062 174.966 174.900 0.214 0.000 1.380 373 G CA -0.282 44.836 45.100 0.029 0.000 1.042 373 G HN 0.558 nan 8.290 nan 0.000 0.557 374 D N -0.824 119.753 120.400 0.296 0.000 2.183 374 D HA -0.017 4.675 4.640 0.087 0.000 0.203 374 D C 1.252 177.619 176.300 0.113 0.000 0.969 374 D CA 0.258 54.415 54.000 0.263 0.000 0.842 374 D CB 0.220 41.187 40.800 0.278 0.000 0.957 374 D HN 0.179 nan 8.370 nan 0.000 0.484 375 I N 1.178 121.775 120.570 0.044 0.000 2.720 375 I HA -0.037 4.185 4.170 0.087 0.000 0.287 375 I C 0.146 176.248 176.117 -0.025 0.000 1.090 375 I CA -0.476 60.817 61.300 -0.012 0.000 1.384 375 I CB 1.001 38.960 38.000 -0.069 0.000 1.420 375 I HN -0.219 nan 8.210 nan 0.000 0.575 376 D N 3.603 123.987 120.400 -0.027 0.000 2.424 376 D HA 0.026 4.718 4.640 0.087 0.000 0.244 376 D C 0.847 177.105 176.300 -0.069 0.000 1.134 376 D CA 0.257 54.239 54.000 -0.030 0.000 0.881 376 D CB 1.261 42.055 40.800 -0.010 0.000 1.191 376 D HN 0.511 nan 8.370 nan 0.000 0.445 377 S N 2.776 118.413 115.700 -0.105 0.000 2.382 377 S HA -0.153 4.369 4.470 0.087 0.000 0.228 377 S C 1.618 176.201 174.600 -0.028 0.000 1.027 377 S CA 0.613 58.678 58.200 -0.225 0.000 0.991 377 S CB -0.216 62.662 63.200 -0.537 0.000 0.823 377 S HN 0.578 nan 8.310 nan 0.000 0.469 378 N N 0.954 119.731 118.700 0.129 0.000 2.188 378 N HA -0.050 4.742 4.740 0.087 0.000 0.184 378 N C 1.746 177.270 175.510 0.024 0.000 1.018 378 N CA 1.057 54.198 53.050 0.151 0.000 0.858 378 N CB -0.212 38.330 38.487 0.092 0.000 0.989 378 N HN 0.205 nan 8.380 nan 0.000 0.426 379 V N 1.871 121.778 119.914 -0.012 0.000 2.343 379 V HA -0.210 3.962 4.120 0.087 0.000 0.247 379 V C 2.509 178.559 176.094 -0.073 0.000 1.051 379 V CA 1.860 64.136 62.300 -0.039 0.000 1.036 379 V CB -0.836 30.968 31.823 -0.032 0.000 0.654 379 V HN 0.273 nan 8.190 nan 0.000 0.451 380 A N -0.281 122.476 122.820 -0.105 0.000 1.877 380 A HA -0.201 4.171 4.320 0.087 0.000 0.216 380 A C 2.151 179.628 177.584 -0.179 0.000 1.186 380 A CA 2.058 53.993 52.037 -0.171 0.000 0.620 380 A CB -0.562 18.284 19.000 -0.257 0.000 0.822 380 A HN 0.437 nan 8.150 nan 0.000 0.443 381 I N 0.206 120.699 120.570 -0.127 0.000 2.394 381 I HA -0.163 4.059 4.170 0.087 0.000 0.251 381 I C 1.441 177.498 176.117 -0.100 0.000 1.136 381 I CA 1.461 62.709 61.300 -0.086 0.000 1.425 381 I CB -0.305 37.732 38.000 0.062 0.000 1.079 381 I HN 0.243 nan 8.210 nan 0.000 0.425 382 D N 0.084 120.422 120.400 -0.103 0.000 2.117 382 D HA -0.169 4.523 4.640 0.087 0.000 0.197 382 D C 2.302 178.479 176.300 -0.204 0.000 0.987 382 D CA 1.387 55.292 54.000 -0.158 0.000 0.829 382 D CB -0.282 40.442 40.800 -0.127 0.000 0.961 382 D HN 0.305 nan 8.370 nan 0.000 0.460 383 L N 0.121 121.257 121.223 -0.146 0.000 2.056 383 L HA -0.141 4.251 4.340 0.087 0.000 0.207 383 L C 2.538 179.346 176.870 -0.102 0.000 1.078 383 L CA 0.977 55.743 54.840 -0.123 0.000 0.749 383 L CB -0.418 41.599 42.059 -0.071 0.000 0.901 383 L HN -0.009 nan 8.230 nan 0.000 0.433 384 S N -0.012 115.640 115.700 -0.080 0.000 2.356 384 S HA -0.167 4.355 4.470 0.087 0.000 0.223 384 S C 1.868 176.428 174.600 -0.066 0.000 1.032 384 S CA 1.575 59.765 58.200 -0.016 0.000 1.005 384 S CB -0.198 63.058 63.200 0.093 0.000 0.867 384 S HN 0.423 nan 8.310 nan 0.000 0.449 385 N N 1.279 119.897 118.700 -0.136 0.000 2.142 385 N HA -0.016 4.776 4.740 0.087 0.000 0.186 385 N C 1.707 177.015 175.510 -0.337 0.000 1.023 385 N CA 1.106 54.027 53.050 -0.215 0.000 0.852 385 N CB -0.312 38.036 38.487 -0.233 0.000 0.998 385 N HN 0.513 nan 8.380 nan 0.000 0.424 386 K N 0.658 120.779 120.400 -0.465 0.000 2.062 386 K HA 0.092 4.464 4.320 0.087 0.000 0.205 386 K C 2.064 178.539 176.600 -0.209 0.000 1.051 386 K CA 1.050 56.877 56.287 -0.768 0.000 0.941 386 K CB -0.086 31.637 32.500 -1.295 0.000 0.719 386 K HN 0.100 nan 8.250 nan 0.000 0.440 387 A N 1.121 123.921 122.820 -0.033 0.000 1.933 387 A HA -0.146 4.226 4.320 0.087 0.000 0.218 387 A C 2.210 180.012 177.584 0.362 0.000 1.175 387 A CA 1.765 53.949 52.037 0.245 0.000 0.628 387 A CB -0.505 18.688 19.000 0.322 0.000 0.814 387 A HN 0.154 nan 8.150 nan 0.000 0.444 388 S N -0.104 115.714 115.700 0.196 0.000 2.356 388 S HA -0.103 4.419 4.470 0.087 0.000 0.223 388 S C 1.838 176.540 174.600 0.170 0.000 1.032 388 S CA 1.461 59.782 58.200 0.203 0.000 1.005 388 S CB -0.477 62.727 63.200 0.006 0.000 0.867 388 S HN 0.506 nan 8.310 nan 0.000 0.449 389 L N 1.173 122.388 121.223 -0.013 0.000 2.012 389 L HA -0.186 4.206 4.340 0.087 0.000 0.210 389 L C 2.785 179.832 176.870 0.294 0.000 1.073 389 L CA 1.328 56.120 54.840 -0.079 0.000 0.748 389 L CB -0.694 41.044 42.059 -0.536 0.000 0.891 389 L HN 0.325 nan 8.230 nan 0.000 0.431 390 A N -0.421 122.625 122.820 0.377 0.000 1.877 390 A HA -0.272 4.099 4.320 0.087 0.000 0.216 390 A C 2.186 179.939 177.584 0.282 0.000 1.186 390 A CA 1.644 53.911 52.037 0.384 0.000 0.620 390 A CB -0.882 18.340 19.000 0.371 0.000 0.822 390 A HN 0.382 nan 8.150 nan 0.000 0.443 391 F N 0.497 120.532 119.950 0.142 0.000 2.102 391 F HA -0.137 4.414 4.527 0.040 0.000 0.298 391 F C 1.971 177.880 175.800 0.181 0.000 1.105 391 F CA 1.748 59.808 58.000 0.100 0.000 1.239 391 F CB -0.246 38.807 39.000 0.088 0.000 0.991 391 F HN 0.139 nan 8.300 nan 0.000 0.474 392 L N -0.090 121.351 121.223 0.362 0.000 2.042 392 L HA -0.267 4.125 4.340 0.087 0.000 0.210 392 L C 2.559 179.581 176.870 0.254 0.000 1.076 392 L CA 1.889 56.926 54.840 0.328 0.000 0.749 392 L CB -0.918 41.393 42.059 0.420 0.000 0.893 392 L HN 0.272 nan 8.230 nan 0.000 0.432 393 Q N 0.702 120.683 119.800 0.302 0.000 2.084 393 Q HA -0.273 4.119 4.340 0.087 0.000 0.202 393 Q C 2.264 178.227 176.000 -0.062 0.000 0.978 393 Q CA 1.886 57.792 55.803 0.171 0.000 0.844 393 Q CB -0.032 28.846 28.738 0.234 0.000 0.898 393 Q HN 0.324 nan 8.270 nan 0.000 0.426 394 K N -0.941 119.349 120.400 -0.183 0.000 2.026 394 K HA -0.197 4.175 4.320 0.087 0.000 0.208 394 K C 1.601 177.854 176.600 -0.578 0.000 1.048 394 K CA 1.658 57.670 56.287 -0.458 0.000 0.929 394 K CB -0.046 32.021 32.500 -0.721 0.000 0.713 394 K HN 0.450 nan 8.250 nan 0.000 0.439 395 H N -0.602 118.311 119.070 -0.261 0.000 2.592 395 H HA 0.117 4.685 4.556 0.019 0.000 0.265 395 H C 1.478 176.744 175.328 -0.104 0.000 0.955 395 H CA 0.432 56.333 56.048 -0.245 0.000 1.175 395 H CB 0.557 30.052 29.762 -0.445 0.000 1.433 395 H HN 0.189 nan 8.280 nan 0.000 0.537 396 L N -0.622 120.612 121.223 0.018 0.000 2.616 396 L HA 0.237 4.629 4.340 0.087 0.000 0.229 396 L C 1.074 177.917 176.870 -0.045 0.000 1.110 396 L CA 0.350 55.211 54.840 0.035 0.000 0.884 396 L CB 0.399 42.526 42.059 0.115 0.000 1.115 396 L HN 0.229 nan 8.230 nan 0.000 0.481 397 G N 1.766 110.499 108.800 -0.112 0.000 2.272 397 G HA2 -0.269 3.743 3.960 0.087 0.000 0.280 397 G HA3 -0.269 3.743 3.960 0.087 0.000 0.280 397 G C 0.040 174.701 174.900 -0.398 0.000 1.067 397 G CA -0.076 44.894 45.100 -0.217 0.000 0.902 397 G HN 0.220 nan 8.290 nan 0.000 0.500 398 L N 0.168 121.213 121.223 -0.297 0.000 2.417 398 L HA 0.369 4.761 4.340 0.087 0.000 0.268 398 L C 0.911 177.477 176.870 -0.508 0.000 1.158 398 L CA -0.781 53.856 54.840 -0.338 0.000 0.819 398 L CB 0.624 42.602 42.059 -0.134 0.000 1.112 398 L HN 0.228 nan 8.230 nan 0.000 0.458 399 H N 2.656 121.648 119.070 -0.130 0.000 2.452 399 H HA 0.330 4.940 4.556 0.090 0.000 0.240 399 H C -0.408 174.800 175.328 -0.200 0.000 1.498 399 H CA -0.303 55.662 56.048 -0.138 0.000 1.142 399 H CB 0.020 29.726 29.762 -0.093 0.000 1.599 399 H HN 0.434 nan 8.280 nan 0.000 0.527 400 K N 0.819 121.041 120.400 -0.297 0.000 2.296 400 K HA 0.126 4.498 4.320 0.087 0.000 0.243 400 K C 0.683 177.033 176.600 -0.417 0.000 1.082 400 K CA -0.587 55.410 56.287 -0.484 0.000 0.929 400 K CB 0.759 32.558 32.500 -1.169 0.000 1.353 400 K HN 0.239 nan 8.250 nan 0.000 0.536 401 D N -0.533 119.615 120.400 -0.419 0.000 2.427 401 D HA 0.063 4.755 4.640 0.087 0.000 0.224 401 D C 0.549 176.738 176.300 -0.186 0.000 1.157 401 D CA -0.063 53.799 54.000 -0.231 0.000 0.828 401 D CB -0.257 40.456 40.800 -0.145 0.000 0.974 401 D HN 0.146 nan 8.370 nan 0.000 0.498 402 F N 1.629 121.529 119.950 -0.083 0.000 2.604 402 F HA 0.021 4.595 4.527 0.078 0.000 0.298 402 F C 1.614 177.365 175.800 -0.081 0.000 1.131 402 F CA 0.031 58.000 58.000 -0.051 0.000 1.457 402 F CB -0.678 38.468 39.000 0.243 0.000 1.095 402 F HN 0.053 nan 8.300 nan 0.000 0.574 403 D N 0.700 121.117 120.400 0.029 0.000 2.350 403 D HA -0.213 4.479 4.640 0.087 0.000 0.216 403 D C 1.738 177.993 176.300 -0.074 0.000 0.968 403 D CA 0.694 54.696 54.000 0.003 0.000 0.894 403 D CB -0.985 39.796 40.800 -0.032 0.000 0.909 403 D HN 0.554 nan 8.370 nan 0.000 0.520 404 Q N -0.305 119.339 119.800 -0.261 0.000 2.297 404 Q HA -0.153 4.239 4.340 0.087 0.000 0.208 404 Q C 0.681 176.516 176.000 -0.276 0.000 0.981 404 Q CA 0.859 56.438 55.803 -0.372 0.000 0.876 404 Q CB -0.461 27.897 28.738 -0.633 0.000 0.921 404 Q HN 0.365 nan 8.270 nan 0.000 0.446 405 W N 1.187 122.550 121.300 0.106 0.000 3.223 405 W HA 0.217 4.921 4.660 0.074 0.000 0.389 405 W C 0.242 176.816 176.519 0.092 0.000 1.118 405 W CA -0.863 56.539 57.345 0.095 0.000 1.902 405 W CB 0.283 29.798 29.460 0.093 0.000 1.094 405 W HN 0.215 nan 8.180 nan 0.000 0.666 406 D N 0.455 120.981 120.400 0.209 0.000 2.149 406 D HA -0.181 4.510 4.640 0.087 0.000 0.198 406 D C 2.293 178.679 176.300 0.144 0.000 0.990 406 D CA 1.748 55.837 54.000 0.147 0.000 0.839 406 D CB -0.553 40.291 40.800 0.073 0.000 0.948 406 D HN 0.197 nan 8.370 nan 0.000 0.460 407 C N -0.019 119.369 119.300 0.147 0.000 2.419 407 C HA 0.006 4.518 4.460 0.087 0.000 0.281 407 C C 2.682 177.765 174.990 0.155 0.000 1.336 407 C CA -0.098 58.999 59.018 0.132 0.000 1.770 407 C CB -1.521 26.291 27.740 0.120 0.000 1.929 407 C HN 0.244 nan 8.230 nan 0.000 0.509 408 L N 0.697 122.040 121.223 0.200 0.000 2.201 408 L HA -0.018 4.374 4.340 0.087 0.000 0.212 408 L C 2.765 179.775 176.870 0.233 0.000 1.105 408 L CA 1.332 56.293 54.840 0.203 0.000 0.775 408 L CB -0.557 41.626 42.059 0.206 0.000 0.913 408 L HN 0.310 nan 8.230 nan 0.000 0.440 409 I N -0.216 120.475 120.570 0.202 0.000 2.454 409 I HA -0.205 4.017 4.170 0.087 0.000 0.254 409 I C 1.961 178.163 176.117 0.142 0.000 1.156 409 I CA 0.964 62.335 61.300 0.118 0.000 1.433 409 I CB -0.208 37.768 38.000 -0.039 0.000 1.082 409 I HN 0.261 nan 8.210 nan 0.000 0.432 410 E N 0.809 121.091 120.200 0.137 0.000 2.489 410 E HA 0.089 4.491 4.350 0.087 0.000 0.193 410 E C 1.475 178.158 176.600 0.138 0.000 1.057 410 E CA 0.609 57.086 56.400 0.129 0.000 0.866 410 E CB 0.144 29.905 29.700 0.102 0.000 0.916 410 E HN 0.500 nan 8.360 nan 0.000 0.500 411 G N 2.794 111.690 108.800 0.160 0.000 2.176 411 G HA2 -0.273 3.739 3.960 0.087 0.000 0.252 411 G HA3 -0.273 3.739 3.960 0.087 0.000 0.252 411 G C -0.064 174.899 174.900 0.107 0.000 1.024 411 G CA 0.431 45.614 45.100 0.139 0.000 0.755 411 G HN 0.257 nan 8.290 nan 0.000 0.507 412 D N 0.603 121.067 120.400 0.107 0.000 2.563 412 D HA 0.497 5.189 4.640 0.087 0.000 0.222 412 D C -0.016 176.336 176.300 0.088 0.000 1.145 412 D CA -0.032 54.021 54.000 0.090 0.000 1.001 412 D CB -0.095 40.757 40.800 0.088 0.000 1.049 412 D HN 0.439 nan 8.370 nan 0.000 0.515 413 D N -0.122 120.323 120.400 0.075 0.000 2.663 413 D HA 0.035 4.727 4.640 0.087 0.000 0.233 413 D C 1.050 177.380 176.300 0.050 0.000 1.240 413 D CA -0.548 53.491 54.000 0.066 0.000 0.774 413 D CB 1.050 41.890 40.800 0.067 0.000 1.443 413 D HN 0.105 nan 8.370 nan 0.000 0.441 414 E N 1.148 121.373 120.200 0.042 0.000 2.265 414 E HA -0.200 4.202 4.350 0.087 0.000 0.196 414 E C 0.247 176.862 176.600 0.025 0.000 0.996 414 E CA 1.105 57.525 56.400 0.033 0.000 0.832 414 E CB -0.279 29.439 29.700 0.030 0.000 0.756 414 E HN 0.401 nan 8.360 nan 0.000 0.491 415 N N 0.119 118.831 118.700 0.020 0.000 2.235 415 N HA 0.243 5.035 4.740 0.087 0.000 0.209 415 N C -0.726 174.787 175.510 0.004 0.000 1.122 415 N CA -0.213 52.839 53.050 0.004 0.000 0.845 415 N CB 0.574 39.055 38.487 -0.011 0.000 1.004 415 N HN 0.048 nan 8.380 nan 0.000 0.499 416 L N 0.905 122.145 121.223 0.027 0.000 2.354 416 L HA 0.573 4.965 4.340 0.087 0.000 0.269 416 L C -0.678 176.221 176.870 0.048 0.000 1.005 416 L CA -0.912 53.953 54.840 0.042 0.000 0.819 416 L CB 2.364 44.464 42.059 0.069 0.000 1.311 416 L HN -0.080 nan 8.230 nan 0.000 0.423 417 I N 3.252 123.854 120.570 0.052 0.000 2.339 417 I HA 0.323 4.545 4.170 0.087 0.000 0.290 417 I C -2.231 173.934 176.117 0.080 0.000 0.994 417 I CA -2.032 59.302 61.300 0.057 0.000 1.191 417 I CB 1.833 39.859 38.000 0.044 0.000 1.343 417 I HN 0.239 nan 8.210 nan 0.000 0.458 418 P HA 0.141 nan 4.420 nan 0.000 0.268 418 P C 0.667 178.022 177.300 0.092 0.000 1.204 418 P CA 0.660 63.823 63.100 0.104 0.000 0.768 418 P CB 0.728 32.481 31.700 0.089 0.000 0.842 419 G N 2.097 110.969 108.800 0.120 0.000 2.536 419 G HA2 -0.197 3.815 3.960 0.087 0.000 0.280 419 G HA3 -0.197 3.815 3.960 0.087 0.000 0.280 419 G C -0.312 174.624 174.900 0.060 0.000 1.152 419 G CA 0.462 45.614 45.100 0.086 0.000 0.970 419 G HN 0.805 nan 8.290 nan 0.000 0.549 420 T N 0.062 114.628 114.554 0.020 0.000 2.900 420 T HA 0.526 4.928 4.350 0.087 0.000 0.303 420 T C 1.335 176.041 174.700 0.010 0.000 1.142 420 T CA 0.602 62.710 62.100 0.013 0.000 1.007 420 T CB 1.166 70.021 68.868 -0.022 0.000 1.156 420 T HN 1.088 nan 8.240 nan 0.000 0.490 421 N N 2.979 121.693 118.700 0.024 0.000 2.453 421 N HA -0.046 4.746 4.740 0.087 0.000 0.183 421 N C 0.565 176.082 175.510 0.013 0.000 1.041 421 N CA 0.473 53.539 53.050 0.027 0.000 0.900 421 N CB -0.062 38.455 38.487 0.050 0.000 0.961 421 N HN 0.515 nan 8.380 nan 0.000 0.443 422 I N 2.634 123.202 120.570 -0.003 0.000 2.294 422 I HA 0.105 4.327 4.170 0.087 0.000 0.295 422 I C 0.235 176.326 176.117 -0.043 0.000 1.098 422 I CA -0.174 61.113 61.300 -0.021 0.000 1.277 422 I CB 0.122 38.099 38.000 -0.038 0.000 1.434 422 I HN -0.004 nan 8.210 nan 0.000 0.498 423 N N 3.418 122.097 118.700 -0.035 0.000 2.322 423 N HA -0.041 4.751 4.740 0.087 0.000 0.216 423 N C 0.812 176.288 175.510 -0.057 0.000 1.144 423 N CA 0.080 53.102 53.050 -0.046 0.000 0.830 423 N CB 0.271 38.739 38.487 -0.030 0.000 1.034 423 N HN 0.525 nan 8.380 nan 0.000 0.484 424 T N 0.397 114.913 114.554 -0.063 0.000 2.736 424 T HA 0.027 4.429 4.350 0.087 0.000 0.275 424 T C 0.178 174.828 174.700 -0.084 0.000 0.962 424 T CA 0.663 62.723 62.100 -0.067 0.000 1.214 424 T CB -0.039 68.788 68.868 -0.068 0.000 0.904 424 T HN 0.098 nan 8.240 nan 0.000 0.529 425 T N 0.000 114.511 114.554 -0.071 0.000 3.816 425 T HA 0.000 4.402 4.350 0.087 0.000 0.228 425 T CA 0.000 62.054 62.100 -0.077 0.000 1.349 425 T CB 0.000 68.821 68.868 -0.078 0.000 0.612 425 T HN 0.000 nan 8.240 nan 0.000 0.658