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 3o74_1_B DATA FIRST_RESID 60 DATA SEQUENCE HTRTLGFILP DLENPSYARI AKQLEQGARA RGYQLLIASS DDQPDSERQL DATA SEQUENCE QQLFRARRCD ALFVASCLPP EDDSYRELQD KGLPVIAIDR RLDPAHFCSV DATA SEQUENCE ISDDRDASRQ LAASLLSSAP RSIALIGARP ELSVSQARAG GFDEALQGYT DATA SEQUENCE GEVRRYQGEA FSRECGQRLX QQLIDDLGGL PDALVTTSYV LLQGVFDTLQ DATA SEQUENCE ARPVDSRQLQ LGTFGDNQLL DFLPLPVNAX AQQHGQIAAT ALELALAAIE DATA SEQUENCE EKRYEPGVHA VGRTFKQRIS V 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 60 H HA 0.000 nan 4.556 nan 0.000 0.296 60 H C 0.000 175.346 175.328 0.030 0.000 0.993 60 H CA 0.000 56.069 56.048 0.035 0.000 1.023 60 H CB 0.000 29.780 29.762 0.029 0.000 1.292 61 T N -0.868 113.743 114.554 0.095 0.000 2.975 61 T HA 0.135 4.486 4.350 0.002 0.000 0.257 61 T C 0.822 175.565 174.700 0.073 0.000 1.003 61 T CA -0.228 61.918 62.100 0.076 0.000 0.932 61 T CB 0.489 69.396 68.868 0.066 0.000 1.087 61 T HN 0.685 nan 8.240 nan 0.000 0.512 62 R N 1.929 122.487 120.500 0.098 0.000 3.516 62 R HA -0.132 4.210 4.340 0.002 0.000 0.271 62 R C -0.458 175.932 176.300 0.150 0.000 1.098 62 R CA 1.034 57.138 56.100 0.007 0.000 0.732 62 R CB -2.900 27.262 30.300 -0.230 0.000 1.152 62 R HN 0.796 nan 8.270 nan 0.000 0.455 63 T N -2.231 112.455 114.554 0.220 0.000 2.893 63 T HA 0.758 5.109 4.350 0.002 0.000 0.291 63 T C 0.017 174.834 174.700 0.196 0.000 1.028 63 T CA -1.088 61.142 62.100 0.217 0.000 0.995 63 T CB 2.371 71.336 68.868 0.162 0.000 1.051 63 T HN 0.147 nan 8.240 nan 0.000 0.470 64 L N 1.712 123.039 121.223 0.173 0.000 2.342 64 L HA 0.812 5.153 4.340 0.002 0.000 0.271 64 L C 0.734 177.634 176.870 0.049 0.000 1.008 64 L CA -1.165 53.708 54.840 0.054 0.000 0.818 64 L CB 2.046 44.155 42.059 0.084 0.000 1.296 64 L HN 0.991 nan 8.230 nan 0.000 0.427 65 G N 0.857 109.553 108.800 -0.173 0.000 2.410 65 G HA2 0.621 4.583 3.960 0.002 0.000 0.330 65 G HA3 0.621 4.583 3.960 0.002 0.000 0.330 65 G C -1.723 173.031 174.900 -0.242 0.000 1.142 65 G CA -0.158 44.625 45.100 -0.528 0.000 0.902 65 G HN 0.303 nan 8.290 nan 0.000 0.491 66 F N 2.312 122.070 119.950 -0.320 0.000 2.553 66 F HA 0.533 5.061 4.527 0.002 0.000 0.335 66 F C -0.703 175.059 175.800 -0.063 0.000 1.148 66 F CA -2.278 55.676 58.000 -0.077 0.000 0.963 66 F CB 1.289 40.322 39.000 0.054 0.000 1.217 66 F HN 0.260 nan 8.300 nan 0.000 0.441 67 I N 7.797 128.411 120.570 0.073 0.000 2.304 67 I HA 0.279 4.450 4.170 0.002 0.000 0.291 67 I C -0.784 175.115 176.117 -0.363 0.000 1.018 67 I CA -0.761 60.499 61.300 -0.067 0.000 1.260 67 I CB 0.935 38.991 38.000 0.093 0.000 1.390 67 I HN 0.440 nan 8.210 nan 0.000 0.475 68 L N 5.757 126.634 121.223 -0.576 0.000 2.323 68 L HA 0.707 5.048 4.340 0.002 0.000 0.265 68 L C -2.534 174.036 176.870 -0.500 0.000 1.012 68 L CA -1.799 52.587 54.840 -0.756 0.000 0.820 68 L CB 0.432 41.820 42.059 -1.119 0.000 1.334 68 L HN 0.088 nan 8.230 nan 0.000 0.427 69 P HA 0.073 nan 4.420 nan 0.000 0.221 69 P C -0.708 176.487 177.300 -0.176 0.000 1.155 69 P CA 1.014 63.943 63.100 -0.284 0.000 0.812 69 P CB 0.260 31.827 31.700 -0.221 0.000 0.801 70 D N -1.392 118.886 120.400 -0.203 0.000 2.591 70 D HA 0.130 4.771 4.640 0.002 0.000 0.222 70 D C 0.698 176.994 176.300 -0.006 0.000 1.360 70 D CA -0.334 53.643 54.000 -0.038 0.000 0.967 70 D CB 0.675 41.514 40.800 0.065 0.000 1.456 70 D HN -0.234 nan 8.370 nan 0.000 0.588 71 L N 2.299 123.510 121.223 -0.020 0.000 2.191 71 L HA -0.036 4.305 4.340 0.002 0.000 0.212 71 L C 1.788 178.682 176.870 0.040 0.000 1.103 71 L CA 1.022 55.862 54.840 -0.001 0.000 0.769 71 L CB 0.045 42.099 42.059 -0.008 0.000 0.908 71 L HN 0.469 nan 8.230 nan 0.000 0.438 72 E N -0.689 119.543 120.200 0.052 0.000 2.435 72 E HA -0.058 4.293 4.350 0.002 0.000 0.195 72 E C 0.531 177.184 176.600 0.088 0.000 1.029 72 E CA -0.249 56.189 56.400 0.063 0.000 0.865 72 E CB 0.069 29.804 29.700 0.059 0.000 0.833 72 E HN 0.259 nan 8.360 nan 0.000 0.510 73 N N 1.801 120.575 118.700 0.123 0.000 2.416 73 N HA -0.001 4.740 4.740 0.002 0.000 0.265 73 N C -2.005 173.557 175.510 0.087 0.000 1.195 73 N CA -1.668 51.464 53.050 0.137 0.000 0.943 73 N CB 1.135 39.768 38.487 0.242 0.000 1.115 73 N HN -0.168 nan 8.380 nan 0.000 0.481 74 P HA -0.043 nan 4.420 nan 0.000 0.220 74 P C 0.950 178.186 177.300 -0.107 0.000 1.148 74 P CA 0.964 64.046 63.100 -0.031 0.000 0.803 74 P CB 0.386 32.055 31.700 -0.051 0.000 0.782 75 S N -1.676 113.960 115.700 -0.107 0.000 2.371 75 S HA -0.140 4.332 4.470 0.002 0.000 0.224 75 S C 1.670 176.213 174.600 -0.095 0.000 1.029 75 S CA 1.071 59.193 58.200 -0.130 0.000 0.978 75 S CB -1.068 62.106 63.200 -0.043 0.000 0.833 75 S HN 0.148 nan 8.310 nan 0.000 0.466 76 Y N 1.868 122.194 120.300 0.043 0.000 2.242 76 Y HA -0.011 4.541 4.550 0.002 0.000 0.291 76 Y C 2.633 178.563 175.900 0.050 0.000 1.137 76 Y CA 0.299 58.436 58.100 0.061 0.000 1.181 76 Y CB -1.010 37.441 38.460 -0.015 0.000 0.989 76 Y HN 0.255 nan 8.280 nan 0.000 0.527 77 A N 0.142 123.043 122.820 0.136 0.000 1.902 77 A HA -0.234 4.087 4.320 0.002 0.000 0.217 77 A C 2.270 179.870 177.584 0.026 0.000 1.181 77 A CA 1.999 54.077 52.037 0.068 0.000 0.623 77 A CB -0.630 18.387 19.000 0.027 0.000 0.818 77 A HN 0.359 nan 8.150 nan 0.000 0.443 78 R N 0.202 120.660 120.500 -0.069 0.000 2.073 78 R HA -0.037 4.304 4.340 0.002 0.000 0.234 78 R C 1.803 178.080 176.300 -0.038 0.000 1.134 78 R CA 1.932 57.947 56.100 -0.143 0.000 0.952 78 R CB -0.720 29.304 30.300 -0.461 0.000 0.850 78 R HN 0.534 nan 8.270 nan 0.000 0.433 79 I N 0.466 121.062 120.570 0.043 0.000 2.179 79 I HA -0.243 3.929 4.170 0.002 0.000 0.242 79 I C 2.371 178.533 176.117 0.075 0.000 1.088 79 I CA 1.390 62.742 61.300 0.086 0.000 1.357 79 I CB -0.494 37.606 38.000 0.168 0.000 1.051 79 I HN 0.357 nan 8.210 nan 0.000 0.409 80 A N 0.559 123.518 122.820 0.233 0.000 1.940 80 A HA -0.278 4.044 4.320 0.002 0.000 0.219 80 A C 2.391 180.036 177.584 0.102 0.000 1.176 80 A CA 1.998 54.195 52.037 0.266 0.000 0.631 80 A CB -0.530 18.659 19.000 0.315 0.000 0.814 80 A HN 0.377 nan 8.150 nan 0.000 0.446 81 K N -0.988 119.448 120.400 0.060 0.000 2.062 81 K HA -0.143 4.178 4.320 0.002 0.000 0.205 81 K C 2.167 178.768 176.600 0.001 0.000 1.051 81 K CA 1.257 57.560 56.287 0.027 0.000 0.941 81 K CB -0.134 32.373 32.500 0.010 0.000 0.719 81 K HN 0.418 nan 8.250 nan 0.000 0.440 82 Q N 0.653 120.443 119.800 -0.017 0.000 2.119 82 Q HA -0.119 4.222 4.340 0.002 0.000 0.201 82 Q C 2.239 178.195 176.000 -0.075 0.000 0.972 82 Q CA 1.036 56.816 55.803 -0.038 0.000 0.847 82 Q CB -0.109 28.607 28.738 -0.036 0.000 0.903 82 Q HN 0.392 nan 8.270 nan 0.000 0.433 83 L N 0.419 121.566 121.223 -0.127 0.000 2.017 83 L HA -0.198 4.144 4.340 0.002 0.000 0.208 83 L C 2.498 179.317 176.870 -0.085 0.000 1.073 83 L CA 1.295 56.008 54.840 -0.210 0.000 0.745 83 L CB -0.343 41.465 42.059 -0.418 0.000 0.894 83 L HN 0.275 nan 8.230 nan 0.000 0.432 84 E N -0.381 119.807 120.200 -0.019 0.000 2.110 84 E HA -0.286 4.065 4.350 0.002 0.000 0.193 84 E C 2.191 178.811 176.600 0.035 0.000 0.988 84 E CA 1.227 57.648 56.400 0.036 0.000 0.804 84 E CB 0.149 29.885 29.700 0.059 0.000 0.745 84 E HN 0.366 nan 8.360 nan 0.000 0.458 85 Q N -0.595 119.214 119.800 0.015 0.000 2.020 85 Q HA -0.084 4.257 4.340 0.002 0.000 0.202 85 Q C 2.071 178.083 176.000 0.020 0.000 0.982 85 Q CA 1.854 57.668 55.803 0.018 0.000 0.838 85 Q CB -0.487 28.255 28.738 0.006 0.000 0.899 85 Q HN 0.402 nan 8.270 nan 0.000 0.423 86 G N -0.188 108.612 108.800 0.001 0.000 2.418 86 G HA2 -0.245 3.717 3.960 0.002 0.000 0.217 86 G HA3 -0.245 3.717 3.960 0.002 0.000 0.217 86 G C 1.430 176.352 174.900 0.037 0.000 1.158 86 G CA 0.882 45.984 45.100 0.003 0.000 0.771 86 G HN 0.458 nan 8.290 nan 0.000 0.545 87 A N 0.688 123.536 122.820 0.047 0.000 1.902 87 A HA -0.019 4.302 4.320 0.002 0.000 0.217 87 A C 2.313 180.001 177.584 0.173 0.000 1.181 87 A CA 1.866 53.974 52.037 0.118 0.000 0.623 87 A CB -0.481 18.597 19.000 0.130 0.000 0.818 87 A HN 0.370 nan 8.150 nan 0.000 0.443 88 R N -0.296 120.273 120.500 0.115 0.000 2.091 88 R HA -0.125 4.216 4.340 0.002 0.000 0.238 88 R C 2.189 178.540 176.300 0.086 0.000 1.136 88 R CA 1.503 57.661 56.100 0.098 0.000 0.959 88 R CB -0.417 29.923 30.300 0.067 0.000 0.856 88 R HN 0.429 nan 8.270 nan 0.000 0.437 89 A N 0.598 123.462 122.820 0.074 0.000 2.070 89 A HA -0.077 4.244 4.320 0.002 0.000 0.220 89 A C 1.756 179.390 177.584 0.083 0.000 1.159 89 A CA 0.983 53.057 52.037 0.062 0.000 0.656 89 A CB -0.176 18.851 19.000 0.045 0.000 0.800 89 A HN 0.192 nan 8.150 nan 0.000 0.453 90 R N -1.497 119.086 120.500 0.138 0.000 2.334 90 R HA 0.172 4.513 4.340 0.002 0.000 0.216 90 R C 1.151 177.575 176.300 0.205 0.000 0.905 90 R CA 0.696 56.918 56.100 0.203 0.000 1.064 90 R CB -0.336 30.128 30.300 0.275 0.000 1.046 90 R HN 0.823 nan 8.270 nan 0.000 0.508 91 G N 0.498 109.369 108.800 0.119 0.000 2.131 91 G HA2 -0.276 3.685 3.960 0.002 0.000 0.223 91 G HA3 -0.276 3.685 3.960 0.002 0.000 0.223 91 G C -0.421 174.381 174.900 -0.162 0.000 0.990 91 G CA -0.204 44.873 45.100 -0.038 0.000 0.671 91 G HN 0.299 nan 8.290 nan 0.000 0.521 92 Y N 0.246 120.577 120.300 0.053 0.000 2.446 92 Y HA 0.667 5.218 4.550 0.002 0.000 0.338 92 Y C 0.536 176.475 175.900 0.065 0.000 1.055 92 Y CA -0.989 57.149 58.100 0.064 0.000 1.101 92 Y CB 1.406 39.910 38.460 0.074 0.000 1.221 92 Y HN 0.077 nan 8.280 nan 0.000 0.460 93 Q N 2.367 122.294 119.800 0.212 0.000 2.235 93 Q HA 0.402 4.743 4.340 0.002 0.000 0.256 93 Q C -1.342 174.772 176.000 0.189 0.000 0.951 93 Q CA -1.047 54.854 55.803 0.163 0.000 0.890 93 Q CB 2.827 31.636 28.738 0.118 0.000 1.279 93 Q HN 0.591 nan 8.270 nan 0.000 0.444 94 L N 2.494 123.817 121.223 0.167 0.000 2.296 94 L HA 0.434 4.775 4.340 0.002 0.000 0.286 94 L C -1.338 175.649 176.870 0.194 0.000 1.023 94 L CA -0.210 54.741 54.840 0.185 0.000 0.812 94 L CB 0.911 43.070 42.059 0.166 0.000 1.223 94 L HN 0.490 nan 8.230 nan 0.000 0.421 95 L N 6.470 127.838 121.223 0.242 0.000 2.296 95 L HA 0.538 4.879 4.340 0.002 0.000 0.286 95 L C -0.562 176.521 176.870 0.356 0.000 1.023 95 L CA -0.413 54.604 54.840 0.295 0.000 0.812 95 L CB 1.564 43.854 42.059 0.384 0.000 1.223 95 L HN 0.553 nan 8.230 nan 0.000 0.421 96 I N 2.663 123.400 120.570 0.279 0.000 2.460 96 I HA 0.741 4.912 4.170 0.002 0.000 0.298 96 I C -0.024 176.220 176.117 0.212 0.000 0.989 96 I CA -0.359 61.077 61.300 0.228 0.000 1.173 96 I CB 2.004 40.080 38.000 0.126 0.000 1.338 96 I HN 0.662 nan 8.210 nan 0.000 0.456 97 A N 3.709 126.643 122.820 0.190 0.000 2.515 97 A HA 0.739 5.060 4.320 0.002 0.000 0.298 97 A C -0.988 176.598 177.584 0.003 0.000 1.059 97 A CA -0.545 51.568 52.037 0.127 0.000 0.698 97 A CB 2.026 21.162 19.000 0.226 0.000 1.289 97 A HN 0.546 nan 8.150 nan 0.000 0.404 98 S N 0.146 115.831 115.700 -0.026 0.000 2.478 98 S HA 0.481 4.952 4.470 0.002 0.000 0.312 98 S C 1.065 175.639 174.600 -0.043 0.000 1.094 98 S CA 0.184 58.339 58.200 -0.075 0.000 1.081 98 S CB 1.139 64.294 63.200 -0.074 0.000 1.007 98 S HN 1.633 nan 8.310 nan 0.000 0.475 99 S N 2.622 118.288 115.700 -0.056 0.000 2.496 99 S HA 0.092 4.563 4.470 0.002 0.000 0.224 99 S C 0.620 175.205 174.600 -0.024 0.000 0.996 99 S CA 0.692 58.876 58.200 -0.025 0.000 0.927 99 S CB -0.395 62.794 63.200 -0.018 0.000 0.774 99 S HN 0.891 nan 8.310 nan 0.000 0.524 100 D N 1.297 121.675 120.400 -0.037 0.000 2.945 100 D HA -0.189 4.452 4.640 0.002 0.000 0.225 100 D C -0.441 175.860 176.300 0.001 0.000 1.158 100 D CA 1.073 55.064 54.000 -0.016 0.000 0.805 100 D CB -1.304 39.491 40.800 -0.007 0.000 1.098 100 D HN 0.455 nan 8.370 nan 0.000 0.426 101 D N -0.568 119.829 120.400 -0.005 0.000 2.983 101 D HA -0.192 4.450 4.640 0.002 0.000 0.225 101 D C -0.356 175.957 176.300 0.020 0.000 1.174 101 D CA 1.102 55.116 54.000 0.023 0.000 0.831 101 D CB -0.409 40.433 40.800 0.070 0.000 1.104 101 D HN 0.512 nan 8.370 nan 0.000 0.421 102 Q N -0.774 119.031 119.800 0.009 0.000 2.314 102 Q HA 0.302 4.643 4.340 0.002 0.000 0.259 102 Q C -1.673 174.331 176.000 0.007 0.000 0.951 102 Q CA -1.641 54.166 55.803 0.006 0.000 0.909 102 Q CB 1.594 30.332 28.738 0.000 0.000 1.236 102 Q HN 0.027 nan 8.270 nan 0.000 0.444 103 P HA -0.195 nan 4.420 nan 0.000 0.216 103 P C 0.772 178.070 177.300 -0.003 0.000 1.150 103 P CA 1.358 64.463 63.100 0.007 0.000 0.843 103 P CB 0.429 32.132 31.700 0.004 0.000 0.787 104 D N -1.509 118.887 120.400 -0.007 0.000 2.183 104 D HA -0.079 4.562 4.640 0.002 0.000 0.203 104 D C 1.795 178.088 176.300 -0.012 0.000 0.969 104 D CA 1.028 55.021 54.000 -0.012 0.000 0.842 104 D CB -0.274 40.518 40.800 -0.013 0.000 0.957 104 D HN -0.072 nan 8.370 nan 0.000 0.484 105 S N -0.221 115.475 115.700 -0.007 0.000 2.368 105 S HA -0.165 4.306 4.470 0.002 0.000 0.224 105 S C 1.789 176.391 174.600 0.004 0.000 1.029 105 S CA 1.002 59.199 58.200 -0.006 0.000 0.988 105 S CB -0.312 62.885 63.200 -0.006 0.000 0.838 105 S HN 0.405 nan 8.310 nan 0.000 0.462 106 E N 1.269 121.477 120.200 0.013 0.000 2.077 106 E HA -0.139 4.212 4.350 0.002 0.000 0.193 106 E C 2.186 178.799 176.600 0.021 0.000 0.989 106 E CA 0.815 57.238 56.400 0.038 0.000 0.800 106 E CB 0.009 29.742 29.700 0.055 0.000 0.746 106 E HN 0.370 nan 8.360 nan 0.000 0.452 107 R N 0.067 120.557 120.500 -0.017 0.000 2.096 107 R HA -0.124 4.217 4.340 0.002 0.000 0.235 107 R C 2.551 178.831 176.300 -0.033 0.000 1.127 107 R CA 1.487 57.557 56.100 -0.050 0.000 0.968 107 R CB -0.193 30.073 30.300 -0.057 0.000 0.861 107 R HN 0.360 nan 8.270 nan 0.000 0.440 108 Q N 0.508 120.295 119.800 -0.022 0.000 2.124 108 Q HA -0.120 4.221 4.340 0.002 0.000 0.202 108 Q C 2.211 178.195 176.000 -0.026 0.000 0.977 108 Q CA 1.170 56.957 55.803 -0.027 0.000 0.850 108 Q CB -0.061 28.660 28.738 -0.028 0.000 0.901 108 Q HN 0.386 nan 8.270 nan 0.000 0.429 109 L N 0.374 121.601 121.223 0.006 0.000 2.156 109 L HA -0.184 4.157 4.340 0.002 0.000 0.208 109 L C 2.430 179.378 176.870 0.131 0.000 1.095 109 L CA 0.876 55.736 54.840 0.035 0.000 0.770 109 L CB -0.373 41.766 42.059 0.134 0.000 0.914 109 L HN 0.283 nan 8.230 nan 0.000 0.439 110 Q N -0.298 119.571 119.800 0.115 0.000 2.045 110 Q HA -0.261 4.081 4.340 0.002 0.000 0.206 110 Q C 2.310 178.356 176.000 0.076 0.000 0.991 110 Q CA 1.490 57.358 55.803 0.108 0.000 0.851 110 Q CB -0.138 28.565 28.738 -0.059 0.000 0.911 110 Q HN 0.462 nan 8.270 nan 0.000 0.418 111 Q N 0.290 120.095 119.800 0.009 0.000 2.124 111 Q HA -0.149 4.192 4.340 0.002 0.000 0.202 111 Q C 2.151 178.139 176.000 -0.019 0.000 0.977 111 Q CA 0.888 56.687 55.803 -0.008 0.000 0.850 111 Q CB -0.392 28.329 28.738 -0.027 0.000 0.901 111 Q HN 0.283 nan 8.270 nan 0.000 0.429 112 L N -0.352 120.832 121.223 -0.066 0.000 1.994 112 L HA -0.096 4.245 4.340 0.002 0.000 0.208 112 L C 2.021 178.792 176.870 -0.166 0.000 1.071 112 L CA 1.670 56.407 54.840 -0.172 0.000 0.745 112 L CB -0.725 41.139 42.059 -0.325 0.000 0.892 112 L HN 0.069 nan 8.230 nan 0.000 0.431 113 F N -0.631 119.332 119.950 0.022 0.000 2.407 113 F HA -0.092 4.436 4.527 0.002 0.000 0.299 113 F C 2.646 178.457 175.800 0.018 0.000 1.097 113 F CA 1.050 59.068 58.000 0.030 0.000 1.422 113 F CB -0.188 38.843 39.000 0.051 0.000 1.067 113 F HN 0.108 nan 8.300 nan 0.000 0.539 114 R N 0.700 121.296 120.500 0.161 0.000 2.062 114 R HA -0.063 4.279 4.340 0.002 0.000 0.229 114 R C 2.372 178.703 176.300 0.052 0.000 1.128 114 R CA 1.293 57.447 56.100 0.090 0.000 0.960 114 R CB -0.475 29.858 30.300 0.056 0.000 0.855 114 R HN 0.153 nan 8.270 nan 0.000 0.432 115 A N 0.802 123.637 122.820 0.027 0.000 1.933 115 A HA -0.110 4.211 4.320 0.002 0.000 0.218 115 A C 2.105 179.699 177.584 0.015 0.000 1.175 115 A CA 1.268 53.310 52.037 0.008 0.000 0.628 115 A CB -0.372 18.620 19.000 -0.013 0.000 0.814 115 A HN 0.217 nan 8.150 nan 0.000 0.444 116 R N -1.375 119.138 120.500 0.022 0.000 2.193 116 R HA 0.029 4.370 4.340 0.002 0.000 0.229 116 R C 0.601 176.940 176.300 0.066 0.000 1.110 116 R CA 0.721 56.846 56.100 0.041 0.000 0.988 116 R CB -0.585 29.751 30.300 0.059 0.000 0.871 116 R HN 0.581 nan 8.270 nan 0.000 0.458 117 R N -1.253 119.287 120.500 0.067 0.000 3.423 117 R HA -0.168 4.173 4.340 0.002 0.000 0.271 117 R C -0.740 175.587 176.300 0.046 0.000 1.093 117 R CA 0.440 56.567 56.100 0.043 0.000 0.730 117 R CB -2.607 27.707 30.300 0.024 0.000 1.190 117 R HN 0.226 nan 8.270 nan 0.000 0.437 118 C N 0.418 119.774 119.300 0.094 0.000 2.679 118 C HA 0.002 4.463 4.460 0.002 0.000 0.417 118 C C 1.922 176.900 174.990 -0.020 0.000 1.302 118 C CA -0.510 58.553 59.018 0.075 0.000 1.973 118 C CB 0.565 28.375 27.740 0.115 0.000 2.715 118 C HN 0.457 nan 8.230 nan 0.000 0.628 119 D N 0.621 121.002 120.400 -0.032 0.000 2.224 119 D HA 0.143 4.784 4.640 0.002 0.000 0.205 119 D C 0.670 176.884 176.300 -0.142 0.000 0.965 119 D CA 1.408 55.342 54.000 -0.110 0.000 0.852 119 D CB 0.088 40.893 40.800 0.009 0.000 0.947 119 D HN 0.753 nan 8.370 nan 0.000 0.494 120 A N -0.420 122.289 122.820 -0.184 0.000 2.612 120 A HA 0.585 4.906 4.320 0.002 0.000 0.293 120 A C -2.035 175.307 177.584 -0.403 0.000 1.075 120 A CA -0.654 51.202 52.037 -0.302 0.000 0.680 120 A CB 1.378 20.130 19.000 -0.413 0.000 1.279 120 A HN 0.034 nan 8.150 nan 0.000 0.411 121 L N 1.109 122.075 121.223 -0.428 0.000 2.376 121 L HA 0.818 5.159 4.340 0.002 0.000 0.275 121 L C -1.723 174.875 176.870 -0.454 0.000 0.987 121 L CA -0.449 54.146 54.840 -0.409 0.000 0.828 121 L CB 0.708 42.643 42.059 -0.207 0.000 1.249 121 L HN 0.525 nan 8.230 nan 0.000 0.409 122 F N 4.694 124.545 119.950 -0.164 0.000 2.384 122 F HA 0.686 5.215 4.527 0.002 0.000 0.338 122 F C 0.272 176.097 175.800 0.043 0.000 1.103 122 F CA -0.444 57.461 58.000 -0.159 0.000 1.157 122 F CB 1.682 40.408 39.000 -0.457 0.000 1.167 122 F HN 0.287 nan 8.300 nan 0.000 0.529 123 V N 2.089 122.124 119.914 0.202 0.000 2.817 123 V HA 0.784 4.905 4.120 0.002 0.000 0.303 123 V C -1.439 174.726 176.094 0.119 0.000 1.151 123 V CA -0.714 61.668 62.300 0.137 0.000 0.929 123 V CB 1.813 33.538 31.823 -0.162 0.000 1.030 123 V HN 0.934 nan 8.190 nan 0.000 0.427 124 A N 4.701 127.594 122.820 0.123 0.000 2.412 124 A HA 0.749 5.071 4.320 0.002 0.000 0.334 124 A C 0.154 177.724 177.584 -0.023 0.000 1.419 124 A CA 0.035 52.101 52.037 0.049 0.000 0.930 124 A CB 0.747 19.749 19.000 0.003 0.000 1.149 124 A HN 1.152 nan 8.150 nan 0.000 0.515 125 S N 0.697 116.393 115.700 -0.008 0.000 2.601 125 S HA 0.303 4.775 4.470 0.002 0.000 0.271 125 S C 1.004 175.632 174.600 0.047 0.000 1.305 125 S CA 0.089 58.308 58.200 0.031 0.000 1.022 125 S CB 0.478 63.701 63.200 0.038 0.000 0.940 125 S HN 1.392 nan 8.310 nan 0.000 0.525 126 C N 4.102 123.439 119.300 0.062 0.000 3.243 126 C HA 0.532 4.994 4.460 0.002 0.000 0.286 126 C C 0.370 175.394 174.990 0.057 0.000 1.373 126 C CA -0.831 58.223 59.018 0.060 0.000 1.749 126 C CB -1.905 25.864 27.740 0.049 0.000 2.313 126 C HN 0.642 nan 8.230 nan 0.000 0.644 127 L N 2.025 123.291 121.223 0.071 0.000 2.453 127 L HA 0.429 4.770 4.340 0.002 0.000 0.261 127 L C -1.989 174.912 176.870 0.051 0.000 1.179 127 L CA -1.317 53.558 54.840 0.059 0.000 0.813 127 L CB 0.159 42.262 42.059 0.074 0.000 1.110 127 L HN -0.035 nan 8.230 nan 0.000 0.466 128 P HA 0.122 nan 4.420 nan 0.000 0.271 128 P C -2.062 175.266 177.300 0.048 0.000 1.218 128 P CA -1.246 61.876 63.100 0.036 0.000 0.780 128 P CB 0.106 31.820 31.700 0.025 0.000 0.901 129 P HA -0.140 nan 4.420 nan 0.000 0.222 129 P C 0.617 177.959 177.300 0.069 0.000 1.147 129 P CA 1.357 64.497 63.100 0.067 0.000 0.790 129 P CB 0.162 31.901 31.700 0.064 0.000 0.780 130 E N -0.044 120.186 120.200 0.050 0.000 2.204 130 E HA -0.084 4.267 4.350 0.002 0.000 0.194 130 E C 1.091 177.715 176.600 0.039 0.000 0.989 130 E CA 0.324 56.750 56.400 0.042 0.000 0.824 130 E CB -0.585 29.132 29.700 0.029 0.000 0.756 130 E HN 0.284 nan 8.360 nan 0.000 0.477 131 D N 1.711 122.134 120.400 0.037 0.000 2.425 131 D HA -0.058 4.583 4.640 0.002 0.000 0.247 131 D C -0.325 176.001 176.300 0.045 0.000 1.147 131 D CA 0.189 54.203 54.000 0.024 0.000 0.879 131 D CB 0.735 41.543 40.800 0.013 0.000 1.179 131 D HN 0.073 nan 8.370 nan 0.000 0.456 132 D N 0.508 120.924 120.400 0.027 0.000 2.623 132 D HA -0.024 4.617 4.640 0.002 0.000 0.252 132 D C 1.224 177.540 176.300 0.028 0.000 1.294 132 D CA -0.287 53.745 54.000 0.055 0.000 0.824 132 D CB -0.102 40.718 40.800 0.034 0.000 1.070 132 D HN 0.196 nan 8.370 nan 0.000 0.487 133 S N -0.297 115.372 115.700 -0.051 0.000 2.368 133 S HA -0.251 4.221 4.470 0.002 0.000 0.225 133 S C 1.639 176.152 174.600 -0.145 0.000 1.030 133 S CA 0.628 58.736 58.200 -0.154 0.000 0.999 133 S CB -0.881 62.140 63.200 -0.299 0.000 0.844 133 S HN 0.258 nan 8.310 nan 0.000 0.459 134 Y N 2.152 122.483 120.300 0.051 0.000 2.352 134 Y HA 0.166 4.717 4.550 0.002 0.000 0.292 134 Y C 2.777 178.860 175.900 0.305 0.000 1.136 134 Y CA 0.455 58.611 58.100 0.094 0.000 1.227 134 Y CB -0.254 38.117 38.460 -0.149 0.000 0.991 134 Y HN 0.125 nan 8.280 nan 0.000 0.545 135 R N 0.547 121.310 120.500 0.439 0.000 2.096 135 R HA -0.146 4.195 4.340 0.002 0.000 0.235 135 R C 1.906 178.261 176.300 0.091 0.000 1.127 135 R CA 1.299 57.541 56.100 0.236 0.000 0.968 135 R CB -0.519 29.830 30.300 0.083 0.000 0.861 135 R HN 0.522 nan 8.270 nan 0.000 0.440 136 E N 0.605 120.844 120.200 0.064 0.000 2.051 136 E HA -0.137 4.214 4.350 0.002 0.000 0.192 136 E C 2.176 178.793 176.600 0.029 0.000 0.991 136 E CA 1.014 57.425 56.400 0.020 0.000 0.799 136 E CB -0.140 29.557 29.700 -0.006 0.000 0.748 136 E HN 0.230 nan 8.360 nan 0.000 0.449 137 L N 0.768 122.027 121.223 0.061 0.000 2.046 137 L HA -0.235 4.106 4.340 0.002 0.000 0.208 137 L C 2.852 179.755 176.870 0.055 0.000 1.077 137 L CA 1.324 56.205 54.840 0.067 0.000 0.747 137 L CB -0.481 41.651 42.059 0.121 0.000 0.896 137 L HN 0.211 nan 8.230 nan 0.000 0.432 138 Q N 0.216 120.068 119.800 0.087 0.000 2.084 138 Q HA -0.239 4.103 4.340 0.002 0.000 0.202 138 Q C 1.601 177.566 176.000 -0.058 0.000 0.978 138 Q CA 1.844 57.644 55.803 -0.005 0.000 0.844 138 Q CB 0.061 28.793 28.738 -0.011 0.000 0.898 138 Q HN 0.430 nan 8.270 nan 0.000 0.426 139 D N 0.454 120.833 120.400 -0.036 0.000 2.218 139 D HA -0.102 4.540 4.640 0.002 0.000 0.204 139 D C 0.960 177.240 176.300 -0.032 0.000 0.976 139 D CA 1.056 55.031 54.000 -0.042 0.000 0.853 139 D CB 0.058 40.837 40.800 -0.034 0.000 0.939 139 D HN 0.286 nan 8.370 nan 0.000 0.481 140 K N -0.610 119.777 120.400 -0.021 0.000 2.458 140 K HA 0.216 4.538 4.320 0.002 0.000 0.194 140 K C 0.959 177.545 176.600 -0.024 0.000 1.024 140 K CA 0.368 56.645 56.287 -0.017 0.000 1.108 140 K CB 0.802 33.297 32.500 -0.007 0.000 0.846 140 K HN 0.125 nan 8.250 nan 0.000 0.518 141 G N 1.409 110.183 108.800 -0.043 0.000 2.179 141 G HA2 -0.212 3.749 3.960 0.002 0.000 0.220 141 G HA3 -0.212 3.749 3.960 0.002 0.000 0.220 141 G C -0.359 174.497 174.900 -0.073 0.000 0.990 141 G CA -0.424 44.642 45.100 -0.056 0.000 0.646 141 G HN 0.198 nan 8.290 nan 0.000 0.517 142 L N 2.521 123.706 121.223 -0.063 0.000 2.281 142 L HA 0.668 5.010 4.340 0.002 0.000 0.285 142 L C -2.042 174.761 176.870 -0.111 0.000 1.074 142 L CA -2.475 52.324 54.840 -0.068 0.000 0.817 142 L CB 0.518 42.568 42.059 -0.016 0.000 1.168 142 L HN -0.095 nan 8.230 nan 0.000 0.434 143 P HA 0.145 nan 4.420 nan 0.000 0.271 143 P C -1.209 176.032 177.300 -0.099 0.000 1.226 143 P CA -0.035 62.959 63.100 -0.177 0.000 0.765 143 P CB 0.852 32.486 31.700 -0.110 0.000 0.835 144 V N 5.872 125.793 119.914 0.012 0.000 2.378 144 V HA 0.338 4.459 4.120 0.002 0.000 0.288 144 V C 0.030 176.219 176.094 0.158 0.000 1.016 144 V CA -0.486 61.842 62.300 0.047 0.000 0.840 144 V CB 1.485 33.374 31.823 0.111 0.000 0.994 144 V HN 0.376 nan 8.190 nan 0.000 0.431 145 I N 4.387 124.949 120.570 -0.013 0.000 2.355 145 I HA 0.554 4.726 4.170 0.002 0.000 0.288 145 I C 0.633 176.783 176.117 0.054 0.000 0.999 145 I CA -0.471 60.871 61.300 0.069 0.000 1.163 145 I CB 1.418 39.469 38.000 0.086 0.000 1.316 145 I HN 0.658 nan 8.210 nan 0.000 0.454 146 A N 7.957 130.795 122.820 0.031 0.000 2.388 146 A HA 0.703 5.024 4.320 0.002 0.000 0.257 146 A C -0.124 177.493 177.584 0.055 0.000 1.095 146 A CA -0.114 51.920 52.037 -0.004 0.000 0.791 146 A CB 0.468 19.446 19.000 -0.037 0.000 1.029 146 A HN 0.679 nan 8.150 nan 0.000 0.489 147 I N 1.690 122.310 120.570 0.083 0.000 2.533 147 I HA 0.248 4.419 4.170 0.002 0.000 0.290 147 I C 0.604 176.816 176.117 0.158 0.000 1.056 147 I CA -0.189 61.167 61.300 0.094 0.000 1.057 147 I CB 1.823 39.858 38.000 0.057 0.000 1.240 147 I HN 1.028 nan 8.210 nan 0.000 0.423 148 D N 3.790 124.255 120.400 0.108 0.000 3.587 148 D HA -0.237 4.404 4.640 0.002 0.000 0.199 148 D C 0.436 176.785 176.300 0.082 0.000 1.393 148 D CA 1.808 55.869 54.000 0.100 0.000 2.278 148 D CB -0.102 40.811 40.800 0.188 0.000 1.271 148 D HN 0.614 nan 8.370 nan 0.000 0.427 149 R N 1.544 122.105 120.500 0.102 0.000 2.265 149 R HA 0.382 4.723 4.340 0.002 0.000 0.328 149 R C 0.179 176.501 176.300 0.037 0.000 0.969 149 R CA -0.587 55.552 56.100 0.065 0.000 0.832 149 R CB 1.377 31.721 30.300 0.073 0.000 1.139 149 R HN 0.275 nan 8.270 nan 0.000 0.457 150 R N 2.998 123.519 120.500 0.034 0.000 2.679 150 R HA 0.182 4.523 4.340 0.002 0.000 0.268 150 R C -0.540 175.767 176.300 0.011 0.000 1.044 150 R CA -0.169 55.951 56.100 0.033 0.000 1.105 150 R CB 0.506 30.833 30.300 0.045 0.000 0.989 150 R HN 0.391 nan 8.270 nan 0.000 0.447 151 L N 0.645 121.868 121.223 0.001 0.000 2.397 151 L HA 0.227 4.568 4.340 0.002 0.000 0.266 151 L C 0.200 177.172 176.870 0.170 0.000 1.040 151 L CA -1.199 53.626 54.840 -0.025 0.000 0.800 151 L CB 0.873 42.717 42.059 -0.358 0.000 1.324 151 L HN 0.735 nan 8.230 nan 0.000 0.469 152 D N 1.991 122.580 120.400 0.316 0.000 2.570 152 D HA -0.041 4.600 4.640 0.002 0.000 0.243 152 D C -1.587 174.897 176.300 0.307 0.000 1.171 152 D CA -1.133 53.075 54.000 0.347 0.000 0.879 152 D CB 0.926 42.006 40.800 0.466 0.000 1.143 152 D HN 0.169 nan 8.370 nan 0.000 0.511 153 P HA -0.102 nan 4.420 nan 0.000 0.225 153 P C 0.671 177.979 177.300 0.013 0.000 1.148 153 P CA 0.704 63.852 63.100 0.081 0.000 0.779 153 P CB 0.169 31.890 31.700 0.036 0.000 0.780 154 A N -1.228 121.579 122.820 -0.022 0.000 2.178 154 A HA -0.040 4.281 4.320 0.002 0.000 0.211 154 A C 1.654 178.924 177.584 -0.523 0.000 1.157 154 A CA 0.808 52.692 52.037 -0.255 0.000 0.780 154 A CB -0.709 18.113 19.000 -0.296 0.000 0.828 154 A HN 0.223 nan 8.150 nan 0.000 0.476 155 H N -3.297 115.751 119.070 -0.037 0.000 3.734 155 H HA 0.282 4.839 4.556 0.002 0.000 0.253 155 H C -0.832 174.270 175.328 -0.377 0.000 1.072 155 H CA -0.039 55.849 56.048 -0.267 0.000 1.147 155 H CB 0.570 30.046 29.762 -0.477 0.000 1.495 155 H HN 0.436 nan 8.280 nan 0.000 0.588 156 F N 0.555 120.656 119.950 0.252 0.000 2.546 156 F HA 0.334 4.863 4.527 0.002 0.000 0.320 156 F C 0.287 176.145 175.800 0.097 0.000 1.076 156 F CA -1.076 57.080 58.000 0.261 0.000 0.928 156 F CB 1.596 40.705 39.000 0.181 0.000 1.189 156 F HN -0.068 nan 8.300 nan 0.000 0.465 157 C N 2.170 121.582 119.300 0.187 0.000 2.499 157 C HA 0.723 5.184 4.460 0.002 0.000 0.386 157 C C -0.239 174.826 174.990 0.125 0.000 1.293 157 C CA -0.033 58.988 59.018 0.006 0.000 1.884 157 C CB -1.162 26.391 27.740 -0.311 0.000 2.509 157 C HN 0.735 nan 8.230 nan 0.000 0.566 158 S N 3.934 119.724 115.700 0.149 0.000 2.521 158 S HA 0.663 5.134 4.470 0.002 0.000 0.295 158 S C -0.962 173.722 174.600 0.141 0.000 1.098 158 S CA -0.544 57.727 58.200 0.119 0.000 0.999 158 S CB 1.797 65.053 63.200 0.094 0.000 1.034 158 S HN 0.690 nan 8.310 nan 0.000 0.483 159 V N 4.575 124.534 119.914 0.076 0.000 2.378 159 V HA 0.635 4.756 4.120 0.002 0.000 0.288 159 V C -0.067 176.049 176.094 0.037 0.000 1.016 159 V CA -0.548 61.784 62.300 0.054 0.000 0.840 159 V CB 0.559 32.369 31.823 -0.022 0.000 0.994 159 V HN 0.871 nan 8.190 nan 0.000 0.431 160 I N 1.108 121.702 120.570 0.039 0.000 3.279 160 I HA 0.776 4.948 4.170 0.002 0.000 0.315 160 I C -0.299 175.821 176.117 0.005 0.000 1.187 160 I CA -0.654 60.660 61.300 0.022 0.000 0.953 160 I CB 2.474 40.492 38.000 0.030 0.000 1.279 160 I HN 0.362 nan 8.210 nan 0.000 0.465 161 S N 0.894 116.592 115.700 -0.003 0.000 2.616 161 S HA 0.180 4.651 4.470 0.002 0.000 0.277 161 S C -0.407 174.203 174.600 0.016 0.000 1.234 161 S CA -0.208 57.987 58.200 -0.008 0.000 1.028 161 S CB 0.961 64.151 63.200 -0.016 0.000 0.988 161 S HN 0.707 nan 8.310 nan 0.000 0.522 162 D N 1.395 121.801 120.400 0.010 0.000 2.600 162 D HA 0.093 4.734 4.640 0.002 0.000 0.226 162 D C 0.286 176.616 176.300 0.051 0.000 1.119 162 D CA -0.114 53.897 54.000 0.018 0.000 1.051 162 D CB -0.175 40.624 40.800 -0.001 0.000 1.106 162 D HN 0.306 nan 8.370 nan 0.000 0.491 163 D N 1.312 121.764 120.400 0.088 0.000 2.144 163 D HA -0.130 4.511 4.640 0.002 0.000 0.200 163 D C 1.826 178.241 176.300 0.193 0.000 0.978 163 D CA 0.562 54.679 54.000 0.195 0.000 0.833 163 D CB 0.071 40.931 40.800 0.100 0.000 0.961 163 D HN 0.417 nan 8.370 nan 0.000 0.470 164 R N 0.640 121.199 120.500 0.099 0.000 2.073 164 R HA -0.168 4.173 4.340 0.002 0.000 0.234 164 R C 1.718 178.064 176.300 0.076 0.000 1.134 164 R CA 1.850 58.002 56.100 0.086 0.000 0.952 164 R CB -0.155 30.175 30.300 0.049 0.000 0.850 164 R HN 0.012 nan 8.270 nan 0.000 0.433 165 D N -0.418 120.005 120.400 0.039 0.000 2.178 165 D HA -0.073 4.569 4.640 0.002 0.000 0.202 165 D C 1.696 177.974 176.300 -0.037 0.000 0.974 165 D CA 1.299 55.300 54.000 0.002 0.000 0.841 165 D CB 0.047 40.840 40.800 -0.011 0.000 0.953 165 D HN 0.390 nan 8.370 nan 0.000 0.478 166 A N -0.353 122.443 122.820 -0.039 0.000 1.902 166 A HA -0.139 4.183 4.320 0.002 0.000 0.217 166 A C 2.312 179.765 177.584 -0.218 0.000 1.181 166 A CA 1.894 53.813 52.037 -0.197 0.000 0.623 166 A CB -0.947 17.921 19.000 -0.220 0.000 0.818 166 A HN 0.267 nan 8.150 nan 0.000 0.443 167 S N -1.104 114.659 115.700 0.106 0.000 2.383 167 S HA -0.139 4.332 4.470 0.002 0.000 0.227 167 S C 2.218 176.876 174.600 0.096 0.000 1.026 167 S CA 1.206 59.553 58.200 0.245 0.000 0.981 167 S CB -0.371 63.086 63.200 0.427 0.000 0.818 167 S HN 0.581 nan 8.310 nan 0.000 0.472 168 R N 0.455 120.980 120.500 0.041 0.000 2.073 168 R HA -0.050 4.291 4.340 0.002 0.000 0.234 168 R C 2.515 178.792 176.300 -0.038 0.000 1.134 168 R CA 1.691 57.792 56.100 0.001 0.000 0.952 168 R CB -0.344 29.954 30.300 -0.004 0.000 0.850 168 R HN 0.554 nan 8.270 nan 0.000 0.433 169 Q N 0.153 119.900 119.800 -0.089 0.000 2.084 169 Q HA -0.184 4.157 4.340 0.002 0.000 0.202 169 Q C 2.151 178.071 176.000 -0.133 0.000 0.978 169 Q CA 1.148 56.887 55.803 -0.107 0.000 0.844 169 Q CB -0.119 28.500 28.738 -0.200 0.000 0.898 169 Q HN 0.193 nan 8.270 nan 0.000 0.426 170 L N 0.765 121.833 121.223 -0.258 0.000 1.989 170 L HA -0.162 4.179 4.340 0.002 0.000 0.211 170 L C 2.199 179.081 176.870 0.020 0.000 1.071 170 L CA 2.213 56.937 54.840 -0.194 0.000 0.749 170 L CB -0.887 41.019 42.059 -0.255 0.000 0.890 170 L HN 0.127 nan 8.230 nan 0.000 0.431 171 A N -0.793 122.054 122.820 0.046 0.000 1.898 171 A HA -0.076 4.245 4.320 0.002 0.000 0.216 171 A C 2.424 180.000 177.584 -0.013 0.000 1.181 171 A CA 1.713 53.781 52.037 0.051 0.000 0.620 171 A CB -1.153 17.844 19.000 -0.005 0.000 0.819 171 A HN 0.550 nan 8.150 nan 0.000 0.442 172 A N 0.384 123.195 122.820 -0.016 0.000 1.972 172 A HA -0.108 4.214 4.320 0.002 0.000 0.219 172 A C 2.472 180.082 177.584 0.043 0.000 1.169 172 A CA 2.296 54.330 52.037 -0.005 0.000 0.635 172 A CB -0.931 18.072 19.000 0.005 0.000 0.810 172 A HN 1.047 nan 8.150 nan 0.000 0.446 173 S N -0.213 115.548 115.700 0.102 0.000 2.423 173 S HA -0.032 4.439 4.470 0.002 0.000 0.231 173 S C 1.757 176.412 174.600 0.091 0.000 1.014 173 S CA 1.324 59.608 58.200 0.140 0.000 0.965 173 S CB -0.557 62.829 63.200 0.309 0.000 0.785 173 S HN 0.487 nan 8.310 nan 0.000 0.495 174 L N -0.135 121.134 121.223 0.077 0.000 2.162 174 L HA 0.161 4.502 4.340 0.002 0.000 0.205 174 L C 2.122 179.012 176.870 0.034 0.000 1.086 174 L CA 0.232 55.108 54.840 0.060 0.000 0.778 174 L CB -0.573 41.527 42.059 0.069 0.000 0.928 174 L HN 0.279 nan 8.230 nan 0.000 0.446 175 L N 0.596 121.821 121.223 0.004 0.000 2.450 175 L HA -0.154 4.187 4.340 0.002 0.000 0.224 175 L C 2.850 179.745 176.870 0.041 0.000 1.149 175 L CA 1.740 56.578 54.840 -0.004 0.000 0.816 175 L CB -1.103 40.926 42.059 -0.050 0.000 0.932 175 L HN 0.365 nan 8.230 nan 0.000 0.449 176 S N -1.142 114.581 115.700 0.038 0.000 2.382 176 S HA -0.153 4.318 4.470 0.002 0.000 0.228 176 S C 1.989 176.615 174.600 0.042 0.000 1.027 176 S CA 1.205 59.428 58.200 0.038 0.000 0.991 176 S CB -0.539 62.679 63.200 0.030 0.000 0.823 176 S HN 0.564 nan 8.310 nan 0.000 0.469 177 S N 1.163 116.891 115.700 0.047 0.000 2.607 177 S HA 0.529 5.000 4.470 0.002 0.000 0.224 177 S C 0.942 175.579 174.600 0.061 0.000 0.969 177 S CA 0.435 58.664 58.200 0.048 0.000 0.927 177 S CB -0.900 62.329 63.200 0.048 0.000 0.772 177 S HN 1.733 nan 8.310 nan 0.000 0.533 178 A N 1.755 124.623 122.820 0.079 0.000 2.578 178 A HA -0.074 4.247 4.320 0.002 0.000 0.298 178 A C -1.613 176.046 177.584 0.124 0.000 1.472 178 A CA 0.178 52.278 52.037 0.104 0.000 0.734 178 A CB -2.367 16.673 19.000 0.067 0.000 1.091 178 A HN 0.605 nan 8.150 nan 0.000 0.426 179 P HA 0.177 nan 4.420 nan 0.000 0.271 179 P C 0.861 178.298 177.300 0.229 0.000 1.218 179 P CA -0.386 62.813 63.100 0.166 0.000 0.780 179 P CB 0.723 32.509 31.700 0.144 0.000 0.901 180 R N 1.035 121.630 120.500 0.157 0.000 2.200 180 R HA 0.057 4.398 4.340 0.002 0.000 0.208 180 R C 0.360 176.772 176.300 0.186 0.000 1.033 180 R CA 0.767 56.941 56.100 0.123 0.000 1.000 180 R CB 0.008 30.350 30.300 0.070 0.000 0.906 180 R HN 0.719 nan 8.270 nan 0.000 0.462 181 S N -0.782 115.049 115.700 0.218 0.000 2.536 181 S HA 0.570 5.041 4.470 0.002 0.000 0.271 181 S C -0.661 174.057 174.600 0.196 0.000 1.134 181 S CA -0.939 57.396 58.200 0.226 0.000 0.897 181 S CB 2.219 65.508 63.200 0.149 0.000 1.094 181 S HN 0.145 nan 8.310 nan 0.000 0.473 182 I N 1.385 122.069 120.570 0.190 0.000 2.686 182 I HA 0.827 4.999 4.170 0.002 0.000 0.295 182 I C -1.082 175.175 176.117 0.232 0.000 1.114 182 I CA -0.784 60.606 61.300 0.149 0.000 1.038 182 I CB 1.936 39.934 38.000 -0.003 0.000 1.238 182 I HN 1.139 nan 8.210 nan 0.000 0.420 183 A N 6.363 129.307 122.820 0.207 0.000 2.454 183 A HA 0.805 5.126 4.320 0.002 0.000 0.302 183 A C -2.013 175.523 177.584 -0.080 0.000 1.079 183 A CA -0.560 51.560 52.037 0.138 0.000 0.731 183 A CB 1.843 20.914 19.000 0.119 0.000 1.299 183 A HN 0.666 nan 8.150 nan 0.000 0.413 184 L N 1.611 122.643 121.223 -0.319 0.000 2.333 184 L HA 0.743 5.084 4.340 0.002 0.000 0.280 184 L C -1.284 175.461 176.870 -0.209 0.000 1.004 184 L CA -0.225 54.276 54.840 -0.566 0.000 0.820 184 L CB 1.046 42.419 42.059 -1.145 0.000 1.247 184 L HN 0.587 nan 8.230 nan 0.000 0.416 185 I N 5.281 125.762 120.570 -0.148 0.000 2.389 185 I HA 0.701 4.872 4.170 0.002 0.000 0.288 185 I C 0.381 176.450 176.117 -0.080 0.000 0.999 185 I CA -0.251 61.007 61.300 -0.071 0.000 1.129 185 I CB 1.497 39.457 38.000 -0.067 0.000 1.288 185 I HN 0.804 nan 8.210 nan 0.000 0.444 186 G N 4.206 112.959 108.800 -0.079 0.000 2.975 186 G HA2 0.918 4.879 3.960 0.002 0.000 0.291 186 G HA3 0.918 4.879 3.960 0.002 0.000 0.291 186 G C -1.863 172.932 174.900 -0.175 0.000 1.334 186 G CA -0.516 44.533 45.100 -0.086 0.000 0.843 186 G HN 0.761 nan 8.290 nan 0.000 0.548 187 A N -1.248 121.373 122.820 -0.332 0.000 2.610 187 A HA 0.758 5.079 4.320 0.002 0.000 0.291 187 A C -0.238 176.965 177.584 -0.635 0.000 1.086 187 A CA -0.564 51.132 52.037 -0.569 0.000 0.677 187 A CB 1.122 19.600 19.000 -0.871 0.000 1.278 187 A HN 1.280 nan 8.150 nan 0.000 0.414 188 R N -0.860 119.371 120.500 -0.449 0.000 3.205 188 R HA -0.133 4.209 4.340 0.002 0.000 0.249 188 R C -1.992 174.236 176.300 -0.120 0.000 0.937 188 R CA 0.810 56.760 56.100 -0.250 0.000 0.641 188 R CB -2.068 28.099 30.300 -0.222 0.000 1.114 188 R HN 0.664 nan 8.270 nan 0.000 0.451 189 P HA -0.195 nan 4.420 nan 0.000 0.221 189 P C 1.251 178.536 177.300 -0.025 0.000 1.145 189 P CA 1.317 64.382 63.100 -0.060 0.000 0.795 189 P CB 0.166 31.828 31.700 -0.063 0.000 0.775 190 E N 0.631 120.819 120.200 -0.020 0.000 2.204 190 E HA -0.094 4.257 4.350 0.002 0.000 0.194 190 E C 0.914 177.525 176.600 0.019 0.000 0.989 190 E CA 0.283 56.683 56.400 -0.000 0.000 0.824 190 E CB -1.011 28.689 29.700 -0.001 0.000 0.756 190 E HN 0.288 nan 8.360 nan 0.000 0.477 191 L N 2.012 123.255 121.223 0.034 0.000 2.483 191 L HA 0.008 4.349 4.340 0.002 0.000 0.276 191 L C 1.587 178.485 176.870 0.047 0.000 1.213 191 L CA -0.227 54.648 54.840 0.058 0.000 0.843 191 L CB 0.635 42.761 42.059 0.111 0.000 1.107 191 L HN 0.002 nan 8.230 nan 0.000 0.487 192 S N 1.338 117.065 115.700 0.044 0.000 2.399 192 S HA -0.156 4.315 4.470 0.002 0.000 0.231 192 S C 1.687 176.303 174.600 0.025 0.000 1.022 192 S CA 1.028 59.248 58.200 0.034 0.000 0.983 192 S CB -0.028 63.194 63.200 0.036 0.000 0.803 192 S HN 0.624 nan 8.310 nan 0.000 0.480 193 V N 1.485 121.418 119.914 0.031 0.000 2.407 193 V HA -0.155 3.966 4.120 0.002 0.000 0.248 193 V C 2.095 178.178 176.094 -0.019 0.000 1.055 193 V CA 2.149 64.449 62.300 0.000 0.000 1.049 193 V CB -0.620 31.200 31.823 -0.006 0.000 0.662 193 V HN 0.460 nan 8.190 nan 0.000 0.455 194 S N -0.534 115.188 115.700 0.037 0.000 2.387 194 S HA -0.186 4.285 4.470 0.002 0.000 0.226 194 S C 1.818 176.410 174.600 -0.014 0.000 1.026 194 S CA 1.564 59.777 58.200 0.022 0.000 0.972 194 S CB -0.251 62.982 63.200 0.055 0.000 0.814 194 S HN 0.733 nan 8.310 nan 0.000 0.477 195 Q N 0.907 120.708 119.800 0.002 0.000 2.119 195 Q HA -0.023 4.318 4.340 0.002 0.000 0.201 195 Q C 2.509 178.514 176.000 0.009 0.000 0.972 195 Q CA 1.305 57.112 55.803 0.006 0.000 0.847 195 Q CB -0.365 28.381 28.738 0.013 0.000 0.903 195 Q HN 0.592 nan 8.270 nan 0.000 0.433 196 A N 1.507 124.329 122.820 0.002 0.000 1.877 196 A HA -0.199 4.122 4.320 0.002 0.000 0.216 196 A C 2.038 179.631 177.584 0.015 0.000 1.186 196 A CA 1.356 53.399 52.037 0.011 0.000 0.620 196 A CB -0.360 18.644 19.000 0.007 0.000 0.822 196 A HN 0.210 nan 8.150 nan 0.000 0.443 197 R N -0.550 119.922 120.500 -0.047 0.000 2.075 197 R HA 0.021 4.362 4.340 0.002 0.000 0.232 197 R C 2.441 178.762 176.300 0.035 0.000 1.126 197 R CA 1.096 57.154 56.100 -0.070 0.000 0.963 197 R CB -0.441 29.616 30.300 -0.404 0.000 0.858 197 R HN 0.488 nan 8.270 nan 0.000 0.435 198 A N 0.882 123.707 122.820 0.009 0.000 1.969 198 A HA -0.053 4.268 4.320 0.002 0.000 0.218 198 A C 2.348 180.017 177.584 0.142 0.000 1.169 198 A CA 1.642 53.715 52.037 0.060 0.000 0.635 198 A CB -0.977 18.028 19.000 0.008 0.000 0.810 198 A HN 0.457 nan 8.150 nan 0.000 0.445 199 G N -0.478 108.376 108.800 0.090 0.000 2.404 199 G HA2 0.049 4.010 3.960 0.002 0.000 0.215 199 G HA3 0.049 4.010 3.960 0.002 0.000 0.215 199 G C 1.526 176.483 174.900 0.094 0.000 1.174 199 G CA 1.173 46.322 45.100 0.081 0.000 0.780 199 G HN 0.669 nan 8.290 nan 0.000 0.537 200 G N 0.335 109.201 108.800 0.110 0.000 2.422 200 G HA2 -0.174 3.787 3.960 0.002 0.000 0.218 200 G HA3 -0.174 3.787 3.960 0.002 0.000 0.218 200 G C 1.611 176.584 174.900 0.121 0.000 1.146 200 G CA 0.878 46.041 45.100 0.104 0.000 0.769 200 G HN 0.366 nan 8.290 nan 0.000 0.547 201 F N 2.100 122.069 119.950 0.032 0.000 2.095 201 F HA -0.095 4.432 4.527 0.001 0.000 0.298 201 F C 2.206 178.004 175.800 -0.003 0.000 1.104 201 F CA 1.998 60.008 58.000 0.017 0.000 1.232 201 F CB -0.066 38.949 39.000 0.025 0.000 0.987 201 F HN 0.082 nan 8.300 nan 0.000 0.475 202 D N 0.241 120.683 120.400 0.069 0.000 2.117 202 D HA -0.221 4.420 4.640 0.002 0.000 0.197 202 D C 2.088 178.332 176.300 -0.093 0.000 0.987 202 D CA 1.635 55.611 54.000 -0.040 0.000 0.829 202 D CB -0.560 40.280 40.800 0.067 0.000 0.961 202 D HN 0.514 nan 8.370 nan 0.000 0.460 203 E N 0.971 121.146 120.200 -0.042 0.000 2.118 203 E HA -0.147 4.204 4.350 0.002 0.000 0.195 203 E C 1.744 178.301 176.600 -0.071 0.000 0.992 203 E CA 1.600 57.978 56.400 -0.037 0.000 0.804 203 E CB -0.221 29.474 29.700 -0.009 0.000 0.741 203 E HN 0.163 nan 8.360 nan 0.000 0.458 204 A N 0.162 122.909 122.820 -0.122 0.000 2.167 204 A HA 0.066 4.387 4.320 0.002 0.000 0.214 204 A C 1.933 179.404 177.584 -0.188 0.000 1.151 204 A CA 0.562 52.514 52.037 -0.141 0.000 0.735 204 A CB -0.285 18.622 19.000 -0.154 0.000 0.802 204 A HN 0.359 nan 8.150 nan 0.000 0.467 205 L N -0.393 120.687 121.223 -0.239 0.000 2.591 205 L HA 0.037 4.378 4.340 0.002 0.000 0.228 205 L C 0.462 177.313 176.870 -0.032 0.000 1.133 205 L CA -0.160 54.553 54.840 -0.211 0.000 0.880 205 L CB -0.214 41.655 42.059 -0.316 0.000 1.033 205 L HN 0.361 nan 8.230 nan 0.000 0.450 206 Q N 0.960 120.741 119.800 -0.031 0.000 2.269 206 Q HA 0.021 4.363 4.340 0.002 0.000 0.300 206 Q C 1.187 177.207 176.000 0.033 0.000 1.070 206 Q CA 1.257 57.063 55.803 0.006 0.000 0.957 206 Q CB 0.635 29.370 28.738 -0.004 0.000 1.131 206 Q HN 0.484 nan 8.270 nan 0.000 0.377 207 G N 3.121 111.948 108.800 0.044 0.000 2.159 207 G HA2 -0.340 3.621 3.960 0.002 0.000 0.256 207 G HA3 -0.340 3.621 3.960 0.002 0.000 0.256 207 G C -0.302 174.644 174.900 0.077 0.000 0.977 207 G CA 0.300 45.426 45.100 0.044 0.000 0.652 207 G HN 0.628 nan 8.290 nan 0.000 0.531 208 Y N 1.878 122.158 120.300 -0.034 0.000 2.316 208 Y HA 0.479 5.029 4.550 0.001 0.000 0.331 208 Y C 1.655 177.545 175.900 -0.017 0.000 1.083 208 Y CA 0.664 58.746 58.100 -0.031 0.000 1.206 208 Y CB 1.474 39.903 38.460 -0.052 0.000 1.195 208 Y HN 0.272 nan 8.280 nan 0.000 0.497 209 T N 1.013 115.207 114.554 -0.600 0.000 3.044 209 T HA 0.371 4.722 4.350 0.002 0.000 0.260 209 T C 0.831 175.224 174.700 -0.510 0.000 1.019 209 T CA 0.168 62.025 62.100 -0.405 0.000 0.921 209 T CB -0.265 68.455 68.868 -0.246 0.000 1.053 209 T HN 0.717 nan 8.240 nan 0.000 0.533 210 G N 1.080 109.219 108.800 -1.103 0.000 2.535 210 G HA2 0.469 4.430 3.960 0.002 0.000 0.282 210 G HA3 0.469 4.430 3.960 0.002 0.000 0.282 210 G C -0.467 174.426 174.900 -0.012 0.000 1.350 210 G CA -0.736 44.050 45.100 -0.524 0.000 1.039 210 G HN 0.332 nan 8.290 nan 0.000 0.509 211 E N -0.454 119.835 120.200 0.148 0.000 2.289 211 E HA 0.321 4.672 4.350 0.002 0.000 0.278 211 E C -0.609 176.159 176.600 0.282 0.000 1.032 211 E CA -0.112 56.395 56.400 0.178 0.000 0.854 211 E CB 1.777 31.556 29.700 0.132 0.000 1.046 211 E HN 0.053 nan 8.360 nan 0.000 0.409 212 V N 4.428 124.481 119.914 0.232 0.000 2.540 212 V HA 0.432 4.553 4.120 0.002 0.000 0.302 212 V C 0.023 176.225 176.094 0.180 0.000 1.035 212 V CA -0.883 61.558 62.300 0.234 0.000 0.873 212 V CB 1.819 33.780 31.823 0.230 0.000 0.992 212 V HN 0.479 nan 8.190 nan 0.000 0.428 213 R N 3.612 124.228 120.500 0.194 0.000 2.686 213 R HA 0.672 5.013 4.340 0.002 0.000 0.283 213 R C -0.944 175.407 176.300 0.084 0.000 0.978 213 R CA -0.811 55.369 56.100 0.134 0.000 0.897 213 R CB 2.763 33.225 30.300 0.270 0.000 1.192 213 R HN 0.669 nan 8.270 nan 0.000 0.457 214 R N 2.046 122.489 120.500 -0.094 0.000 2.476 214 R HA 0.423 4.764 4.340 0.002 0.000 0.305 214 R C -1.140 174.977 176.300 -0.305 0.000 0.965 214 R CA -0.566 55.453 56.100 -0.134 0.000 0.867 214 R CB 1.718 31.955 30.300 -0.104 0.000 1.176 214 R HN 0.497 nan 8.270 nan 0.000 0.447 215 Y N 1.551 121.792 120.300 -0.099 0.000 2.326 215 Y HA 0.281 4.832 4.550 0.003 0.000 0.329 215 Y C -0.234 175.600 175.900 -0.110 0.000 0.973 215 Y CA -0.637 57.412 58.100 -0.085 0.000 1.162 215 Y CB 2.314 40.730 38.460 -0.074 0.000 1.147 215 Y HN 0.325 nan 8.280 nan 0.000 0.456 216 Q N 2.598 122.394 119.800 -0.007 0.000 2.347 216 Q HA 0.458 4.799 4.340 0.002 0.000 0.265 216 Q C 0.225 176.178 176.000 -0.077 0.000 1.024 216 Q CA -0.675 55.087 55.803 -0.068 0.000 0.731 216 Q CB 2.164 30.845 28.738 -0.095 0.000 1.245 216 Q HN 0.912 nan 8.270 nan 0.000 0.472 217 G N 1.246 109.983 108.800 -0.105 0.000 2.508 217 G HA2 0.048 4.009 3.960 0.002 0.000 0.278 217 G HA3 0.048 4.009 3.960 0.002 0.000 0.278 217 G C 0.681 175.487 174.900 -0.158 0.000 1.389 217 G CA -0.235 44.801 45.100 -0.107 0.000 1.050 217 G HN 0.691 nan 8.290 nan 0.000 0.522 218 E N -1.047 119.073 120.200 -0.134 0.000 2.452 218 E HA 0.372 4.723 4.350 0.002 0.000 0.197 218 E C 0.572 177.075 176.600 -0.161 0.000 1.022 218 E CA 0.608 56.932 56.400 -0.126 0.000 0.890 218 E CB 0.377 30.031 29.700 -0.075 0.000 0.918 218 E HN 0.629 nan 8.360 nan 0.000 0.496 219 A N 0.430 123.126 122.820 -0.208 0.000 2.604 219 A HA 0.551 4.872 4.320 0.002 0.000 0.295 219 A C -1.539 175.899 177.584 -0.243 0.000 1.067 219 A CA -0.819 51.103 52.037 -0.192 0.000 0.683 219 A CB 0.403 19.365 19.000 -0.063 0.000 1.281 219 A HN 0.055 nan 8.150 nan 0.000 0.407 220 F N 2.601 122.548 119.950 -0.004 0.000 2.652 220 F HA 0.422 4.949 4.527 0.001 0.000 0.352 220 F C 1.228 177.029 175.800 0.001 0.000 1.259 220 F CA 0.777 58.776 58.000 -0.001 0.000 1.249 220 F CB 0.201 39.216 39.000 0.024 0.000 1.628 220 F HN 0.557 nan 8.300 nan 0.000 0.654 221 S N 1.020 116.778 115.700 0.098 0.000 2.595 221 S HA 0.496 4.967 4.470 0.002 0.000 0.281 221 S C 0.859 175.468 174.600 0.014 0.000 1.117 221 S CA -1.108 57.126 58.200 0.057 0.000 0.873 221 S CB 2.068 65.285 63.200 0.029 0.000 1.108 221 S HN 0.492 nan 8.310 nan 0.000 0.477 222 R N 0.806 121.308 120.500 0.003 0.000 2.083 222 R HA -0.128 4.214 4.340 0.002 0.000 0.237 222 R C 2.073 178.355 176.300 -0.031 0.000 1.137 222 R CA 2.101 58.185 56.100 -0.026 0.000 0.951 222 R CB -0.517 29.775 30.300 -0.013 0.000 0.851 222 R HN 0.913 nan 8.270 nan 0.000 0.434 223 E N -0.367 119.822 120.200 -0.018 0.000 2.153 223 E HA -0.227 4.124 4.350 0.002 0.000 0.194 223 E C 1.937 178.517 176.600 -0.034 0.000 0.988 223 E CA 1.270 57.657 56.400 -0.022 0.000 0.811 223 E CB -0.158 29.533 29.700 -0.014 0.000 0.746 223 E HN 0.471 nan 8.360 nan 0.000 0.466 224 C N -0.080 119.198 119.300 -0.037 0.000 2.446 224 C HA 0.028 4.489 4.460 0.002 0.000 0.277 224 C C 2.721 177.673 174.990 -0.064 0.000 1.275 224 C CA 1.305 60.291 59.018 -0.052 0.000 1.727 224 C CB -1.364 26.336 27.740 -0.066 0.000 2.010 224 C HN 0.667 nan 8.230 nan 0.000 0.486 225 G N -1.014 107.746 108.800 -0.066 0.000 2.418 225 G HA2 -0.286 3.675 3.960 0.002 0.000 0.217 225 G HA3 -0.286 3.675 3.960 0.002 0.000 0.217 225 G C 1.634 176.480 174.900 -0.090 0.000 1.158 225 G CA 1.006 46.053 45.100 -0.087 0.000 0.771 225 G HN 0.743 nan 8.290 nan 0.000 0.545 226 Q N -0.000 119.757 119.800 -0.071 0.000 2.084 226 Q HA -0.111 4.230 4.340 0.002 0.000 0.202 226 Q C 2.584 178.546 176.000 -0.064 0.000 0.978 226 Q CA 1.412 57.180 55.803 -0.059 0.000 0.844 226 Q CB -0.183 28.532 28.738 -0.037 0.000 0.898 226 Q HN 0.522 nan 8.270 nan 0.000 0.426 227 R N -0.002 120.462 120.500 -0.060 0.000 2.081 227 R HA -0.054 4.288 4.340 0.002 0.000 0.235 227 R C 0.901 177.146 176.300 -0.091 0.000 1.131 227 R CA 0.482 56.545 56.100 -0.061 0.000 0.960 227 R CB -0.228 30.045 30.300 -0.045 0.000 0.856 227 R HN 0.199 nan 8.270 nan 0.000 0.436 231 Q N 1.030 120.723 119.800 -0.180 0.000 2.135 231 Q HA -0.148 4.193 4.340 0.002 0.000 0.204 231 Q C 2.014 177.822 176.000 -0.320 0.000 0.981 231 Q CA 1.711 57.397 55.803 -0.195 0.000 0.856 231 Q CB 0.045 28.678 28.738 -0.174 0.000 0.902 231 Q HN 0.185 nan 8.270 nan 0.000 0.425 232 L N 0.565 121.459 121.223 -0.548 0.000 1.994 232 L HA -0.143 4.198 4.340 0.002 0.000 0.208 232 L C 2.068 178.831 176.870 -0.177 0.000 1.071 232 L CA 1.663 56.191 54.840 -0.520 0.000 0.745 232 L CB -0.509 41.246 42.059 -0.506 0.000 0.892 232 L HN 0.319 nan 8.230 nan 0.000 0.431 233 I N -0.159 120.329 120.570 -0.135 0.000 2.208 233 I HA -0.304 3.867 4.170 0.002 0.000 0.245 233 I C 1.937 178.032 176.117 -0.036 0.000 1.097 233 I CA 1.481 62.745 61.300 -0.060 0.000 1.363 233 I CB -0.559 37.412 38.000 -0.048 0.000 1.051 233 I HN 0.299 nan 8.210 nan 0.000 0.413 234 D N 0.654 121.026 120.400 -0.046 0.000 2.218 234 D HA -0.166 4.475 4.640 0.002 0.000 0.204 234 D C 1.666 177.969 176.300 0.004 0.000 0.976 234 D CA 1.148 55.137 54.000 -0.019 0.000 0.853 234 D CB -0.299 40.489 40.800 -0.021 0.000 0.939 234 D HN 0.332 nan 8.370 nan 0.000 0.481 235 D N -0.618 119.789 120.400 0.011 0.000 2.271 235 D HA 0.057 4.698 4.640 0.002 0.000 0.206 235 D C 2.022 178.359 176.300 0.062 0.000 0.967 235 D CA 0.203 54.239 54.000 0.061 0.000 0.867 235 D CB 0.148 41.035 40.800 0.144 0.000 0.960 235 D HN 0.219 nan 8.370 nan 0.000 0.509 236 L N -0.683 120.568 121.223 0.046 0.000 2.416 236 L HA 0.199 4.540 4.340 0.002 0.000 0.216 236 L C 1.410 178.301 176.870 0.035 0.000 1.098 236 L CA 0.520 55.390 54.840 0.050 0.000 0.840 236 L CB 0.128 42.218 42.059 0.052 0.000 0.981 236 L HN 0.132 nan 8.230 nan 0.000 0.462 237 G N 0.043 108.857 108.800 0.023 0.000 2.136 237 G HA2 -0.121 3.840 3.960 0.002 0.000 0.242 237 G HA3 -0.121 3.840 3.960 0.002 0.000 0.242 237 G C 0.389 175.299 174.900 0.016 0.000 0.989 237 G CA 0.046 45.157 45.100 0.018 0.000 0.682 237 G HN 0.719 nan 8.290 nan 0.000 0.522 238 G N -1.662 107.147 108.800 0.015 0.000 2.317 238 G HA2 0.536 4.497 3.960 0.002 0.000 0.293 238 G HA3 0.536 4.497 3.960 0.002 0.000 0.293 238 G C -0.513 174.397 174.900 0.016 0.000 1.287 238 G CA -0.536 44.573 45.100 0.016 0.000 0.850 238 G HN 0.837 nan 8.290 nan 0.000 0.515 239 L N 1.963 123.199 121.223 0.021 0.000 2.439 239 L HA 0.349 4.690 4.340 0.002 0.000 0.269 239 L C -1.371 175.523 176.870 0.039 0.000 1.179 239 L CA -1.304 53.551 54.840 0.025 0.000 0.828 239 L CB 0.542 42.620 42.059 0.032 0.000 1.106 239 L HN 0.381 nan 8.230 nan 0.000 0.467 240 P HA 0.115 nan 4.420 nan 0.000 0.276 240 P C -0.504 176.839 177.300 0.072 0.000 1.244 240 P CA -0.456 62.685 63.100 0.069 0.000 0.801 240 P CB 1.007 32.754 31.700 0.077 0.000 1.006 241 D N -0.205 120.247 120.400 0.086 0.000 2.219 241 D HA 0.081 4.722 4.640 0.002 0.000 0.205 241 D C 0.650 176.999 176.300 0.082 0.000 0.970 241 D CA 1.310 55.360 54.000 0.083 0.000 0.851 241 D CB 0.010 40.867 40.800 0.095 0.000 0.943 241 D HN 0.514 nan 8.370 nan 0.000 0.488 242 A N -0.309 122.564 122.820 0.089 0.000 2.549 242 A HA 0.647 4.968 4.320 0.002 0.000 0.297 242 A C -1.840 175.802 177.584 0.097 0.000 1.061 242 A CA -0.599 51.490 52.037 0.088 0.000 0.690 242 A CB 1.671 20.718 19.000 0.079 0.000 1.287 242 A HN 0.052 nan 8.150 nan 0.000 0.402 243 L N 1.574 122.853 121.223 0.093 0.000 2.493 243 L HA 0.750 5.091 4.340 0.002 0.000 0.265 243 L C -1.676 175.241 176.870 0.078 0.000 0.954 243 L CA -0.320 54.565 54.840 0.075 0.000 0.844 243 L CB 2.235 44.318 42.059 0.039 0.000 1.302 243 L HN 0.539 nan 8.230 nan 0.000 0.405 244 V N 2.865 122.814 119.914 0.058 0.000 2.448 244 V HA 0.680 4.801 4.120 0.002 0.000 0.295 244 V C -0.043 176.050 176.094 -0.002 0.000 1.025 244 V CA -0.215 62.123 62.300 0.064 0.000 0.859 244 V CB 2.020 33.922 31.823 0.133 0.000 0.988 244 V HN 0.879 nan 8.190 nan 0.000 0.431 245 T N -0.390 114.191 114.554 0.044 0.000 2.824 245 T HA 0.313 4.664 4.350 0.002 0.000 0.280 245 T C 0.927 175.701 174.700 0.123 0.000 0.995 245 T CA 0.106 62.221 62.100 0.025 0.000 1.009 245 T CB 1.464 70.317 68.868 -0.024 0.000 0.955 245 T HN 0.795 nan 8.240 nan 0.000 0.452 246 T N -0.976 113.604 114.554 0.044 0.000 3.148 246 T HA 0.261 4.612 4.350 0.002 0.000 0.253 246 T C 0.612 175.295 174.700 -0.028 0.000 1.134 246 T CA 0.034 62.085 62.100 -0.082 0.000 1.051 246 T CB -0.197 68.576 68.868 -0.158 0.000 0.959 246 T HN 0.753 nan 8.240 nan 0.000 0.525 247 S N -0.895 114.870 115.700 0.108 0.000 2.543 247 S HA 0.363 4.835 4.470 0.002 0.000 0.273 247 S C -0.248 174.425 174.600 0.122 0.000 1.152 247 S CA -0.844 57.419 58.200 0.105 0.000 0.910 247 S CB 1.020 64.273 63.200 0.087 0.000 1.105 247 S HN 0.198 nan 8.310 nan 0.000 0.465 248 Y N 4.330 124.654 120.300 0.040 0.000 2.207 248 Y HA -0.053 4.497 4.550 0.000 0.000 0.287 248 Y C 2.078 177.979 175.900 0.003 0.000 1.156 248 Y CA 2.543 60.656 58.100 0.021 0.000 1.182 248 Y CB -0.300 38.183 38.460 0.037 0.000 0.979 248 Y HN 0.523 nan 8.280 nan 0.000 0.521 249 V N 0.197 120.105 119.914 -0.010 0.000 2.490 249 V HA -0.261 3.860 4.120 0.002 0.000 0.250 249 V C 2.131 178.149 176.094 -0.127 0.000 1.061 249 V CA 2.003 64.263 62.300 -0.068 0.000 1.064 249 V CB -0.468 31.399 31.823 0.073 0.000 0.670 249 V HN 0.527 nan 8.190 nan 0.000 0.461 250 L N -0.907 120.275 121.223 -0.069 0.000 2.093 250 L HA -0.121 4.220 4.340 0.002 0.000 0.208 250 L C 2.415 179.147 176.870 -0.230 0.000 1.085 250 L CA 1.375 56.159 54.840 -0.092 0.000 0.755 250 L CB -0.604 41.445 42.059 -0.016 0.000 0.904 250 L HN 0.387 nan 8.230 nan 0.000 0.435 251 L N -0.184 120.831 121.223 -0.346 0.000 2.127 251 L HA -0.242 4.099 4.340 0.002 0.000 0.211 251 L C 2.543 178.924 176.870 -0.816 0.000 1.089 251 L CA 1.726 56.208 54.840 -0.597 0.000 0.757 251 L CB -0.503 41.176 42.059 -0.633 0.000 0.899 251 L HN 0.266 nan 8.230 nan 0.000 0.434 252 Q N -0.860 118.557 119.800 -0.639 0.000 2.124 252 Q HA -0.153 4.188 4.340 0.002 0.000 0.202 252 Q C 2.098 177.990 176.000 -0.180 0.000 0.977 252 Q CA 1.396 56.977 55.803 -0.370 0.000 0.850 252 Q CB -0.541 28.045 28.738 -0.254 0.000 0.901 252 Q HN 0.700 nan 8.270 nan 0.000 0.429 253 G N 0.156 108.848 108.800 -0.179 0.000 2.408 253 G HA2 -0.187 3.774 3.960 0.002 0.000 0.217 253 G HA3 -0.187 3.774 3.960 0.002 0.000 0.217 253 G C 1.514 176.355 174.900 -0.098 0.000 1.150 253 G CA 0.619 45.658 45.100 -0.100 0.000 0.776 253 G HN 0.190 nan 8.290 nan 0.000 0.542 254 V N 0.706 120.509 119.914 -0.185 0.000 2.287 254 V HA -0.159 3.963 4.120 0.002 0.000 0.248 254 V C 2.555 178.646 176.094 -0.005 0.000 1.053 254 V CA 1.525 63.735 62.300 -0.151 0.000 1.027 254 V CB -0.610 31.059 31.823 -0.256 0.000 0.646 254 V HN 0.283 nan 8.190 nan 0.000 0.447 255 F N 0.509 120.430 119.950 -0.048 0.000 2.171 255 F HA -0.127 4.404 4.527 0.007 0.000 0.300 255 F C 2.322 178.108 175.800 -0.023 0.000 1.090 255 F CA 1.050 59.033 58.000 -0.029 0.000 1.293 255 F CB -1.056 37.926 39.000 -0.029 0.000 1.013 255 F HN 0.264 nan 8.300 nan 0.000 0.486 256 D N -0.523 119.967 120.400 0.150 0.000 2.117 256 D HA -0.129 4.512 4.640 0.002 0.000 0.197 256 D C 2.264 178.595 176.300 0.052 0.000 0.987 256 D CA 1.831 55.877 54.000 0.077 0.000 0.829 256 D CB -0.603 40.219 40.800 0.036 0.000 0.961 256 D HN 0.197 nan 8.370 nan 0.000 0.460 257 T N 1.233 115.809 114.554 0.037 0.000 2.737 257 T HA -0.103 4.248 4.350 0.002 0.000 0.265 257 T C 1.951 176.672 174.700 0.034 0.000 1.038 257 T CA 0.435 62.545 62.100 0.018 0.000 1.144 257 T CB -0.195 68.667 68.868 -0.010 0.000 0.866 257 T HN -0.011 nan 8.240 nan 0.000 0.434 258 L N 1.290 122.554 121.223 0.068 0.000 2.042 258 L HA -0.055 4.286 4.340 0.002 0.000 0.210 258 L C 2.656 179.556 176.870 0.050 0.000 1.076 258 L CA 1.584 56.468 54.840 0.073 0.000 0.749 258 L CB -0.936 41.202 42.059 0.132 0.000 0.893 258 L HN 0.233 nan 8.230 nan 0.000 0.432 259 Q N -1.154 118.678 119.800 0.052 0.000 2.167 259 Q HA -0.097 4.245 4.340 0.002 0.000 0.202 259 Q C 2.234 178.245 176.000 0.019 0.000 0.970 259 Q CA 1.418 57.237 55.803 0.027 0.000 0.855 259 Q CB -0.058 28.697 28.738 0.027 0.000 0.911 259 Q HN 0.558 nan 8.270 nan 0.000 0.438 260 A N 0.915 123.747 122.820 0.020 0.000 2.015 260 A HA -0.098 4.223 4.320 0.002 0.000 0.219 260 A C 1.029 178.618 177.584 0.010 0.000 1.163 260 A CA 0.452 52.496 52.037 0.012 0.000 0.646 260 A CB -0.130 18.875 19.000 0.009 0.000 0.806 260 A HN 0.182 nan 8.150 nan 0.000 0.448 261 R N 0.043 120.551 120.500 0.013 0.000 2.615 261 R HA 0.343 4.684 4.340 0.002 0.000 0.270 261 R C -2.510 173.796 176.300 0.010 0.000 1.081 261 R CA -1.849 54.258 56.100 0.011 0.000 1.154 261 R CB -0.309 30.000 30.300 0.014 0.000 1.063 261 R HN 0.105 nan 8.270 nan 0.000 0.519 262 P HA -0.093 nan 4.420 nan 0.000 0.268 262 P C 0.690 177.995 177.300 0.008 0.000 1.208 262 P CA 0.011 63.115 63.100 0.007 0.000 0.777 262 P CB 0.464 32.169 31.700 0.007 0.000 0.875 263 V N 0.997 120.914 119.914 0.005 0.000 2.469 263 V HA -0.218 3.903 4.120 0.002 0.000 0.251 263 V C 1.341 177.440 176.094 0.007 0.000 1.064 263 V CA 1.984 64.287 62.300 0.004 0.000 1.066 263 V CB -0.948 30.876 31.823 0.002 0.000 0.667 263 V HN 0.572 nan 8.190 nan 0.000 0.461 264 D N -0.615 119.790 120.400 0.008 0.000 2.340 264 D HA 0.049 4.690 4.640 0.002 0.000 0.220 264 D C 1.058 177.367 176.300 0.014 0.000 1.039 264 D CA 0.490 54.497 54.000 0.010 0.000 0.866 264 D CB 0.486 41.291 40.800 0.009 0.000 0.913 264 D HN 0.390 nan 8.370 nan 0.000 0.523 265 S N 0.198 115.908 115.700 0.016 0.000 2.252 265 S HA 0.381 4.852 4.470 0.002 0.000 0.180 265 S C 0.360 174.975 174.600 0.025 0.000 1.534 265 S CA -0.482 57.730 58.200 0.019 0.000 1.141 265 S CB -0.096 63.115 63.200 0.017 0.000 1.122 265 S HN 0.004 nan 8.310 nan 0.000 0.475 266 R N 1.504 122.021 120.500 0.029 0.000 2.478 266 R HA 0.111 4.452 4.340 0.002 0.000 0.357 266 R C -0.167 176.160 176.300 0.045 0.000 0.771 266 R CA 0.020 56.143 56.100 0.039 0.000 1.002 266 R CB 0.573 30.892 30.300 0.031 0.000 1.595 266 R HN 0.506 nan 8.270 nan 0.000 0.562 267 Q N 1.241 121.066 119.800 0.042 0.000 2.553 267 Q HA 0.225 4.566 4.340 0.002 0.000 0.395 267 Q C -0.327 175.704 176.000 0.051 0.000 0.971 267 Q CA -0.641 55.188 55.803 0.043 0.000 1.090 267 Q CB 0.443 29.200 28.738 0.033 0.000 1.328 267 Q HN 0.004 nan 8.270 nan 0.000 0.413 268 L N -1.998 119.263 121.223 0.064 0.000 2.439 268 L HA 0.398 4.739 4.340 0.002 0.000 0.259 268 L C 0.262 177.178 176.870 0.076 0.000 1.129 268 L CA -0.848 54.033 54.840 0.068 0.000 0.803 268 L CB 0.079 42.181 42.059 0.070 0.000 1.161 268 L HN 0.057 nan 8.230 nan 0.000 0.462 269 Q N 1.591 121.436 119.800 0.075 0.000 2.293 269 Q HA 0.467 4.808 4.340 0.002 0.000 0.263 269 Q C -0.979 175.076 176.000 0.092 0.000 1.002 269 Q CA 0.144 55.995 55.803 0.079 0.000 0.910 269 Q CB 1.356 30.138 28.738 0.073 0.000 1.185 269 Q HN 0.580 nan 8.270 nan 0.000 0.401 270 L N 1.238 122.524 121.223 0.105 0.000 2.346 270 L HA 0.772 5.113 4.340 0.002 0.000 0.276 270 L C 0.256 177.199 176.870 0.122 0.000 1.006 270 L CA -0.811 54.098 54.840 0.116 0.000 0.817 270 L CB 2.159 44.309 42.059 0.153 0.000 1.272 270 L HN 0.631 nan 8.230 nan 0.000 0.421 271 G N 0.183 109.051 108.800 0.113 0.000 2.682 271 G HA2 0.597 4.559 3.960 0.002 0.000 0.300 271 G HA3 0.597 4.559 3.960 0.002 0.000 0.300 271 G C -1.501 173.463 174.900 0.107 0.000 1.391 271 G CA -0.267 44.902 45.100 0.116 0.000 0.990 271 G HN 0.412 nan 8.290 nan 0.000 0.501 272 T N 0.055 114.670 114.554 0.102 0.000 2.868 272 T HA 0.641 4.992 4.350 0.002 0.000 0.306 272 T C -1.364 173.401 174.700 0.109 0.000 1.224 272 T CA -0.468 61.723 62.100 0.150 0.000 1.012 272 T CB 0.995 69.963 68.868 0.165 0.000 1.221 272 T HN 0.234 nan 8.240 nan 0.000 0.499 273 F N 2.091 122.059 119.950 0.029 0.000 2.389 273 F HA 0.619 5.147 4.527 0.002 0.000 0.337 273 F C 1.508 177.333 175.800 0.041 0.000 1.112 273 F CA 1.134 59.136 58.000 0.004 0.000 1.192 273 F CB 0.937 39.922 39.000 -0.026 0.000 1.185 273 F HN 1.067 nan 8.300 nan 0.000 0.552 274 G N 2.140 111.023 108.800 0.140 0.000 2.828 274 G HA2 0.084 4.045 3.960 0.002 0.000 0.463 274 G HA3 0.084 4.045 3.960 0.002 0.000 0.463 274 G C -1.598 173.322 174.900 0.034 0.000 1.394 274 G CA -0.388 44.763 45.100 0.085 0.000 0.862 274 G HN 0.862 nan 8.290 nan 0.000 0.540 275 D N -0.719 119.632 120.400 -0.082 0.000 2.615 275 D HA 0.640 5.281 4.640 0.002 0.000 0.267 275 D C -0.975 175.108 176.300 -0.362 0.000 1.236 275 D CA -0.424 53.495 54.000 -0.134 0.000 0.839 275 D CB 1.703 42.480 40.800 -0.038 0.000 1.380 275 D HN 0.637 nan 8.370 nan 0.000 0.433 276 N N 1.073 119.604 118.700 -0.282 0.000 2.452 276 N HA 0.036 4.777 4.740 0.002 0.000 0.277 276 N C 0.129 175.608 175.510 -0.052 0.000 1.078 276 N CA -0.204 52.673 53.050 -0.289 0.000 0.947 276 N CB 2.040 40.188 38.487 -0.565 0.000 1.655 276 N HN 0.562 nan 8.380 nan 0.000 0.490 277 Q N 3.034 122.831 119.800 -0.006 0.000 2.112 277 Q HA -0.089 4.252 4.340 0.002 0.000 0.206 277 Q C 1.000 177.115 176.000 0.191 0.000 0.987 277 Q CA 1.537 57.388 55.803 0.081 0.000 0.858 277 Q CB 0.120 28.910 28.738 0.087 0.000 0.905 277 Q HN 0.713 nan 8.270 nan 0.000 0.420 278 L N 0.530 121.867 121.223 0.190 0.000 2.465 278 L HA -0.128 4.213 4.340 0.002 0.000 0.224 278 L C 2.046 179.085 176.870 0.281 0.000 1.145 278 L CA -0.120 54.891 54.840 0.284 0.000 0.834 278 L CB -0.306 41.837 42.059 0.139 0.000 0.944 278 L HN 0.273 nan 8.230 nan 0.000 0.451 279 L N -0.025 121.318 121.223 0.200 0.000 2.265 279 L HA -0.207 4.134 4.340 0.002 0.000 0.215 279 L C 2.031 178.954 176.870 0.089 0.000 1.117 279 L CA 1.573 56.512 54.840 0.164 0.000 0.782 279 L CB -0.713 41.446 42.059 0.166 0.000 0.914 279 L HN 0.239 nan 8.230 nan 0.000 0.441 280 D N -1.387 119.039 120.400 0.044 0.000 2.264 280 D HA -0.134 4.508 4.640 0.002 0.000 0.208 280 D C 1.713 177.815 176.300 -0.330 0.000 0.966 280 D CA 1.159 55.048 54.000 -0.185 0.000 0.864 280 D CB 0.090 40.683 40.800 -0.345 0.000 0.933 280 D HN 0.366 nan 8.370 nan 0.000 0.499 281 F N 0.111 120.060 119.950 -0.001 0.000 2.704 281 F HA 0.220 4.745 4.527 -0.003 0.000 0.304 281 F C 1.101 176.886 175.800 -0.025 0.000 1.094 281 F CA -0.332 57.661 58.000 -0.012 0.000 1.275 281 F CB 0.396 39.389 39.000 -0.012 0.000 1.073 281 F HN -0.254 nan 8.300 nan 0.000 0.586 282 L N 2.589 123.882 121.223 0.116 0.000 2.455 282 L HA 0.048 4.389 4.340 0.002 0.000 0.272 282 L C -1.078 175.798 176.870 0.010 0.000 1.174 282 L CA -1.206 53.649 54.840 0.025 0.000 0.869 282 L CB 0.752 42.800 42.059 -0.019 0.000 1.130 282 L HN -0.069 nan 8.230 nan 0.000 0.474 283 P HA -0.114 nan 4.420 nan 0.000 0.217 283 P C 0.030 177.329 177.300 -0.001 0.000 1.150 283 P CA 0.524 63.622 63.100 -0.003 0.000 0.832 283 P CB 0.143 31.838 31.700 -0.007 0.000 0.787 284 L N 2.736 123.955 121.223 -0.008 0.000 2.325 284 L HA 0.308 4.649 4.340 0.002 0.000 0.284 284 L C -2.424 174.473 176.870 0.045 0.000 1.089 284 L CA -2.567 52.285 54.840 0.019 0.000 0.836 284 L CB -0.333 41.737 42.059 0.019 0.000 1.184 284 L HN -0.115 nan 8.230 nan 0.000 0.444 285 P HA 0.146 nan 4.420 nan 0.000 0.276 285 P C -1.197 176.160 177.300 0.095 0.000 1.230 285 P CA -0.136 62.996 63.100 0.054 0.000 0.776 285 P CB 1.309 33.026 31.700 0.029 0.000 0.888 286 V N 3.883 123.867 119.914 0.117 0.000 2.483 286 V HA 0.240 4.361 4.120 0.002 0.000 0.297 286 V C 0.118 176.293 176.094 0.134 0.000 1.027 286 V CA -0.771 61.623 62.300 0.157 0.000 0.855 286 V CB 1.450 33.420 31.823 0.245 0.000 0.995 286 V HN 0.449 nan 8.190 nan 0.000 0.424 287 N N 3.159 121.945 118.700 0.143 0.000 2.520 287 N HA 0.708 5.449 4.740 0.002 0.000 0.273 287 N C 0.015 175.645 175.510 0.200 0.000 1.155 287 N CA 0.144 53.311 53.050 0.194 0.000 0.967 287 N CB 1.779 40.434 38.487 0.281 0.000 1.092 287 N HN 0.947 nan 8.380 nan 0.000 0.457 291 Q N 0.890 120.517 119.800 -0.289 0.000 2.373 291 Q HA 0.257 4.598 4.340 0.002 0.000 0.255 291 Q C -0.332 175.345 176.000 -0.538 0.000 0.980 291 Q CA 0.071 55.598 55.803 -0.461 0.000 0.882 291 Q CB 0.702 29.035 28.738 -0.675 0.000 1.249 291 Q HN 0.654 nan 8.270 nan 0.000 0.438 292 Q N 2.511 122.120 119.800 -0.320 0.000 2.678 292 Q HA 0.046 4.387 4.340 0.002 0.000 0.222 292 Q C 0.473 176.360 176.000 -0.188 0.000 1.281 292 Q CA -0.204 55.480 55.803 -0.198 0.000 0.994 292 Q CB 0.293 28.970 28.738 -0.102 0.000 1.452 292 Q HN 0.616 nan 8.270 nan 0.000 0.570 293 H N 1.045 120.087 119.070 -0.048 0.000 2.387 293 H HA -0.132 4.425 4.556 0.001 0.000 0.299 293 H C 2.010 177.302 175.328 -0.060 0.000 1.099 293 H CA 1.524 57.539 56.048 -0.055 0.000 1.315 293 H CB -0.001 29.731 29.762 -0.050 0.000 1.380 293 H HN 0.664 nan 8.280 nan 0.000 0.513 294 G N 0.552 109.396 108.800 0.073 0.000 2.418 294 G HA2 -0.298 3.664 3.960 0.002 0.000 0.217 294 G HA3 -0.298 3.664 3.960 0.002 0.000 0.217 294 G C 1.669 176.555 174.900 -0.023 0.000 1.158 294 G CA 0.788 45.897 45.100 0.015 0.000 0.771 294 G HN 0.405 nan 8.290 nan 0.000 0.545 295 Q N -0.408 119.372 119.800 -0.032 0.000 2.123 295 Q HA -0.041 4.300 4.340 0.002 0.000 0.199 295 Q C 2.562 178.524 176.000 -0.063 0.000 0.966 295 Q CA 0.621 56.397 55.803 -0.045 0.000 0.845 295 Q CB -0.102 28.611 28.738 -0.041 0.000 0.907 295 Q HN 0.374 nan 8.270 nan 0.000 0.439 296 I N 1.042 121.571 120.570 -0.068 0.000 2.127 296 I HA -0.281 3.891 4.170 0.002 0.000 0.241 296 I C 2.422 178.465 176.117 -0.123 0.000 1.075 296 I CA 1.641 62.891 61.300 -0.083 0.000 1.334 296 I CB -1.667 36.288 38.000 -0.075 0.000 1.040 296 I HN 0.287 nan 8.210 nan 0.000 0.405 297 A N 0.722 123.464 122.820 -0.130 0.000 1.902 297 A HA -0.089 4.232 4.320 0.002 0.000 0.217 297 A C 2.565 180.035 177.584 -0.190 0.000 1.181 297 A CA 2.008 53.918 52.037 -0.211 0.000 0.623 297 A CB -0.806 18.091 19.000 -0.172 0.000 0.818 297 A HN 0.437 nan 8.150 nan 0.000 0.443 298 A N -1.014 121.734 122.820 -0.120 0.000 1.902 298 A HA -0.074 4.247 4.320 0.002 0.000 0.217 298 A C 2.307 179.831 177.584 -0.099 0.000 1.181 298 A CA 2.291 54.272 52.037 -0.094 0.000 0.623 298 A CB -1.199 17.764 19.000 -0.062 0.000 0.818 298 A HN 0.432 nan 8.150 nan 0.000 0.443 299 T N 0.239 114.729 114.554 -0.107 0.000 2.737 299 T HA 0.016 4.368 4.350 0.002 0.000 0.265 299 T C 2.272 176.884 174.700 -0.146 0.000 1.038 299 T CA 1.559 63.582 62.100 -0.128 0.000 1.144 299 T CB -0.479 68.314 68.868 -0.125 0.000 0.866 299 T HN 0.586 nan 8.240 nan 0.000 0.434 300 A N 1.312 124.045 122.820 -0.144 0.000 1.902 300 A HA -0.035 4.287 4.320 0.002 0.000 0.217 300 A C 2.253 179.860 177.584 0.039 0.000 1.181 300 A CA 1.368 53.354 52.037 -0.086 0.000 0.623 300 A CB -0.838 18.031 19.000 -0.218 0.000 0.818 300 A HN 0.397 nan 8.150 nan 0.000 0.443 301 L N 0.472 121.649 121.223 -0.076 0.000 2.017 301 L HA -0.166 4.176 4.340 0.002 0.000 0.208 301 L C 2.436 179.309 176.870 0.006 0.000 1.073 301 L CA 2.837 57.686 54.840 0.016 0.000 0.745 301 L CB -0.750 41.261 42.059 -0.082 0.000 0.894 301 L HN 0.669 nan 8.230 nan 0.000 0.432 302 E N -0.855 119.320 120.200 -0.041 0.000 2.118 302 E HA -0.257 4.094 4.350 0.002 0.000 0.195 302 E C 2.014 178.583 176.600 -0.051 0.000 0.992 302 E CA 1.474 57.847 56.400 -0.046 0.000 0.804 302 E CB -0.302 29.363 29.700 -0.058 0.000 0.741 302 E HN 0.383 nan 8.360 nan 0.000 0.458 303 L N 1.075 122.255 121.223 -0.072 0.000 2.056 303 L HA -0.043 4.299 4.340 0.002 0.000 0.207 303 L C 2.565 179.419 176.870 -0.027 0.000 1.078 303 L CA 1.923 56.711 54.840 -0.087 0.000 0.749 303 L CB -1.306 40.658 42.059 -0.158 0.000 0.901 303 L HN 0.348 nan 8.230 nan 0.000 0.433 304 A N -0.675 122.146 122.820 0.002 0.000 1.877 304 A HA -0.161 4.160 4.320 0.002 0.000 0.216 304 A C 2.296 179.828 177.584 -0.086 0.000 1.186 304 A CA 1.574 53.570 52.037 -0.069 0.000 0.620 304 A CB -0.750 18.171 19.000 -0.131 0.000 0.822 304 A HN 0.386 nan 8.150 nan 0.000 0.443 305 L N -0.904 120.267 121.223 -0.087 0.000 2.141 305 L HA -0.146 4.195 4.340 0.002 0.000 0.209 305 L C 3.007 179.872 176.870 -0.008 0.000 1.094 305 L CA 0.867 55.654 54.840 -0.087 0.000 0.763 305 L CB -0.553 41.459 42.059 -0.079 0.000 0.908 305 L HN 0.450 nan 8.230 nan 0.000 0.437 306 A N 0.174 122.994 122.820 -0.001 0.000 1.930 306 A HA -0.070 4.251 4.320 0.002 0.000 0.217 306 A C 2.543 180.157 177.584 0.051 0.000 1.175 306 A CA 1.485 53.535 52.037 0.022 0.000 0.627 306 A CB -0.490 18.513 19.000 0.006 0.000 0.815 306 A HN 0.369 nan 8.150 nan 0.000 0.443 307 A N -0.168 122.694 122.820 0.070 0.000 1.930 307 A HA 0.004 4.326 4.320 0.002 0.000 0.217 307 A C 2.090 179.717 177.584 0.071 0.000 1.175 307 A CA 1.430 53.535 52.037 0.114 0.000 0.627 307 A CB -0.483 18.638 19.000 0.202 0.000 0.815 307 A HN 0.485 nan 8.150 nan 0.000 0.443 308 I N -0.845 119.757 120.570 0.053 0.000 2.277 308 I HA -0.167 4.004 4.170 0.002 0.000 0.243 308 I C 2.373 178.577 176.117 0.145 0.000 1.094 308 I CA 1.428 62.789 61.300 0.102 0.000 1.393 308 I CB -0.256 37.804 38.000 0.100 0.000 1.078 308 I HN 0.373 nan 8.210 nan 0.000 0.417 309 E N 0.224 120.490 120.200 0.110 0.000 2.276 309 E HA -0.047 4.304 4.350 0.002 0.000 0.193 309 E C 1.272 177.911 176.600 0.065 0.000 0.983 309 E CA 0.532 56.992 56.400 0.099 0.000 0.861 309 E CB 0.256 30.018 29.700 0.104 0.000 0.817 309 E HN 0.490 nan 8.360 nan 0.000 0.485 310 E N 0.331 120.566 120.200 0.058 0.000 2.526 310 E HA 0.105 4.456 4.350 0.002 0.000 0.208 310 E C -0.257 176.373 176.600 0.051 0.000 0.997 310 E CA -0.080 56.348 56.400 0.046 0.000 0.961 310 E CB 0.483 30.206 29.700 0.038 0.000 1.030 310 E HN -0.026 nan 8.360 nan 0.000 0.483 311 K N 0.835 121.272 120.400 0.062 0.000 3.130 311 K HA -0.219 4.102 4.320 0.002 0.000 0.282 311 K C -0.340 176.307 176.600 0.077 0.000 1.145 311 K CA 0.566 56.892 56.287 0.065 0.000 0.831 311 K CB -1.113 31.417 32.500 0.050 0.000 1.226 311 K HN 0.072 nan 8.250 nan 0.000 0.478 312 R N 0.566 121.114 120.500 0.081 0.000 2.265 312 R HA 0.361 4.702 4.340 0.002 0.000 0.314 312 R C -0.803 175.590 176.300 0.155 0.000 1.053 312 R CA -0.400 55.753 56.100 0.088 0.000 0.931 312 R CB 0.583 30.912 30.300 0.049 0.000 1.024 312 R HN 0.166 nan 8.270 nan 0.000 0.457 313 Y N 1.676 121.979 120.300 0.006 0.000 2.287 313 Y HA 0.138 4.689 4.550 0.002 0.000 0.325 313 Y C -1.303 174.603 175.900 0.011 0.000 1.139 313 Y CA -0.604 57.500 58.100 0.008 0.000 1.167 313 Y CB 1.371 39.831 38.460 -0.000 0.000 1.158 313 Y HN 0.575 nan 8.280 nan 0.000 0.434 314 E N 8.056 128.133 120.200 -0.204 0.000 2.165 314 E HA 0.492 4.843 4.350 0.002 0.000 0.266 314 E C -2.709 173.762 176.600 -0.214 0.000 0.889 314 E CA -2.469 53.862 56.400 -0.115 0.000 0.756 314 E CB 1.480 31.148 29.700 -0.054 0.000 1.131 314 E HN 0.352 nan 8.360 nan 0.000 0.411 315 P HA 0.272 nan 4.420 nan 0.000 0.267 315 P C -0.536 176.724 177.300 -0.068 0.000 1.200 315 P CA 0.088 63.149 63.100 -0.065 0.000 0.772 315 P CB 0.939 32.620 31.700 -0.031 0.000 0.855 316 G N -0.097 108.682 108.800 -0.036 0.000 2.352 316 G HA2 0.256 4.217 3.960 0.002 0.000 0.305 316 G HA3 0.256 4.217 3.960 0.002 0.000 0.305 316 G C -1.781 173.075 174.900 -0.074 0.000 1.537 316 G CA -0.760 44.288 45.100 -0.086 0.000 0.959 316 G HN 0.371 nan 8.290 nan 0.000 0.668 317 V N 1.327 121.168 119.914 -0.122 0.000 2.439 317 V HA 0.520 4.641 4.120 0.002 0.000 0.282 317 V C -0.293 175.676 176.094 -0.209 0.000 1.039 317 V CA -0.573 61.687 62.300 -0.066 0.000 0.913 317 V CB 1.248 33.056 31.823 -0.026 0.000 0.983 317 V HN 0.711 nan 8.190 nan 0.000 0.460 318 H N 2.940 121.996 119.070 -0.022 0.000 2.581 318 H HA 0.698 5.255 4.556 0.002 0.000 0.308 318 H C 0.197 175.511 175.328 -0.023 0.000 1.040 318 H CA -0.011 56.021 56.048 -0.027 0.000 1.231 318 H CB 1.313 31.054 29.762 -0.035 0.000 1.396 318 H HN 0.834 nan 8.280 nan 0.000 0.467 319 A N 3.571 126.421 122.820 0.051 0.000 2.292 319 A HA 0.583 4.905 4.320 0.002 0.000 0.319 319 A C -0.561 177.033 177.584 0.017 0.000 1.206 319 A CA -0.645 51.407 52.037 0.025 0.000 0.835 319 A CB 0.585 19.587 19.000 0.004 0.000 1.164 319 A HN 0.515 nan 8.150 nan 0.000 0.505 320 V N 2.343 122.258 119.914 0.001 0.000 2.459 320 V HA 0.576 4.697 4.120 0.002 0.000 0.295 320 V C 1.109 177.185 176.094 -0.030 0.000 1.029 320 V CA -0.331 61.959 62.300 -0.017 0.000 0.874 320 V CB 1.466 33.269 31.823 -0.033 0.000 0.985 320 V HN 1.149 nan 8.190 nan 0.000 0.438 321 G N 3.998 112.780 108.800 -0.031 0.000 2.491 321 G HA2 0.281 4.242 3.960 0.002 0.000 0.238 321 G HA3 0.281 4.242 3.960 0.002 0.000 0.238 321 G C -0.013 174.850 174.900 -0.062 0.000 1.277 321 G CA -0.330 44.746 45.100 -0.040 0.000 0.851 321 G HN 0.682 nan 8.290 nan 0.000 0.573 322 R N -0.193 120.259 120.500 -0.079 0.000 2.500 322 R HA 0.415 4.756 4.340 0.002 0.000 0.275 322 R C 0.508 176.757 176.300 -0.086 0.000 1.051 322 R CA -0.343 55.692 56.100 -0.109 0.000 1.088 322 R CB 0.949 31.155 30.300 -0.156 0.000 1.063 322 R HN 0.649 nan 8.270 nan 0.000 0.511 323 T N -0.885 113.628 114.554 -0.067 0.000 2.845 323 T HA 0.276 4.627 4.350 0.002 0.000 0.288 323 T C -0.116 174.618 174.700 0.055 0.000 0.980 323 T CA -0.593 61.504 62.100 -0.004 0.000 1.071 323 T CB 0.622 69.489 68.868 -0.001 0.000 0.941 323 T HN 0.430 nan 8.240 nan 0.000 0.487 324 F N 2.596 122.501 119.950 -0.076 0.000 2.404 324 F HA 0.437 4.965 4.527 0.003 0.000 0.358 324 F C 0.485 176.249 175.800 -0.060 0.000 1.120 324 F CA -1.257 56.696 58.000 -0.079 0.000 1.144 324 F CB 0.859 39.818 39.000 -0.069 0.000 1.133 324 F HN 0.523 nan 8.300 nan 0.000 0.495 325 K N 6.223 126.834 120.400 0.352 0.000 2.354 325 K HA 0.205 4.526 4.320 0.002 0.000 0.257 325 K C -0.988 175.604 176.600 -0.012 0.000 1.062 325 K CA -0.315 56.023 56.287 0.086 0.000 0.971 325 K CB 0.769 33.312 32.500 0.072 0.000 1.305 325 K HN 0.607 nan 8.250 nan 0.000 0.449 326 Q N 3.469 123.114 119.800 -0.258 0.000 2.296 326 Q HA 0.292 4.633 4.340 0.002 0.000 0.257 326 Q C 0.142 176.054 176.000 -0.148 0.000 0.942 326 Q CA -0.209 55.404 55.803 -0.316 0.000 0.939 326 Q CB 1.413 29.825 28.738 -0.544 0.000 1.198 326 Q HN 0.522 nan 8.270 nan 0.000 0.429 327 R N 1.869 122.325 120.500 -0.075 0.000 2.419 327 R HA 0.294 4.635 4.340 0.002 0.000 0.235 327 R C 0.105 176.383 176.300 -0.035 0.000 0.899 327 R CA -0.033 56.039 56.100 -0.045 0.000 1.048 327 R CB 0.806 31.101 30.300 -0.008 0.000 1.182 327 R HN 0.507 nan 8.270 nan 0.000 0.544 328 I N 2.992 123.542 120.570 -0.034 0.000 2.337 328 I HA 0.048 4.220 4.170 0.002 0.000 0.291 328 I C 0.483 176.575 176.117 -0.042 0.000 1.046 328 I CA -0.395 60.894 61.300 -0.019 0.000 1.324 328 I CB 1.292 39.298 38.000 0.009 0.000 1.409 328 I HN 0.093 nan 8.210 nan 0.000 0.494 329 S N 6.093 121.773 115.700 -0.032 0.000 2.537 329 S HA 0.309 4.780 4.470 0.002 0.000 0.286 329 S C -0.325 174.256 174.600 -0.032 0.000 1.299 329 S CA -0.620 57.557 58.200 -0.038 0.000 1.067 329 S CB 1.574 64.757 63.200 -0.028 0.000 0.864 329 S HN 0.466 nan 8.310 nan 0.000 0.494 330 V N 0.000 119.889 119.914 -0.041 0.000 2.409 330 V HA 0.000 4.121 4.120 0.002 0.000 0.244 330 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 330 V CB 0.000 31.796 31.823 -0.046 0.000 1.184 330 V HN 0.000 nan 8.190 nan 0.000 0.556