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 3p94_1_D DATA FIRST_RESID 26 DATA SEQUENCE KGDWAQFGRY AEANKTVKVP SNVVFXGNSI TDGWWPADST FFIRNNFVDR DATA SEQUENCE GISGQTTSEX LVRFRQDVIN LKPKAVVILA GINDIAHNNG VIALENVFGN DATA SEQUENCE LVSXAELAKA NHIKVIFCSV LPAYDFPWRP GXQPADKVIQ LNKWIKEYAD DATA SEQUENCE KNGLTYVDYH SAXKDERNGL PANLSKDGVH PTLEGYKIXE KIVLEAIHKT DATA SEQUENCE 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 26 K HA 0.000 nan 4.320 nan 0.000 0.191 26 K C 0.000 176.637 176.600 0.062 0.000 0.988 26 K CA 0.000 56.318 56.287 0.051 0.000 0.838 26 K CB 0.000 32.522 32.500 0.037 0.000 1.064 27 G N 1.335 110.181 108.800 0.077 0.000 2.531 27 G HA2 0.102 4.062 3.960 -0.001 0.000 0.253 27 G HA3 0.102 4.062 3.960 -0.001 0.000 0.253 27 G C -0.723 174.249 174.900 0.120 0.000 1.439 27 G CA 0.056 45.203 45.100 0.078 0.000 1.056 27 G HN 0.057 nan 8.290 nan 0.000 0.555 28 D N -0.713 119.753 120.400 0.110 0.000 2.483 28 D HA 0.048 4.687 4.640 -0.001 0.000 0.220 28 D C 0.899 177.290 176.300 0.152 0.000 1.173 28 D CA -0.778 53.312 54.000 0.151 0.000 0.964 28 D CB 0.025 40.892 40.800 0.112 0.000 1.046 28 D HN 0.351 nan 8.370 nan 0.000 0.517 29 W N 4.291 125.618 121.300 0.046 0.000 2.317 29 W HA -0.259 4.401 4.660 -0.000 0.000 0.318 29 W C 1.668 178.177 176.519 -0.016 0.000 1.227 29 W CA 2.279 59.636 57.345 0.020 0.000 1.269 29 W CB -0.144 29.335 29.460 0.032 0.000 1.155 29 W HN 0.441 nan 8.180 nan 0.000 0.484 30 A N -0.392 122.380 122.820 -0.080 0.000 2.208 30 A HA 0.003 4.322 4.320 -0.001 0.000 0.209 30 A C 0.935 178.245 177.584 -0.456 0.000 1.161 30 A CA 0.920 52.648 52.037 -0.514 0.000 0.782 30 A CB -0.542 18.192 19.000 -0.444 0.000 0.816 30 A HN 0.453 nan 8.150 nan 0.000 0.477 31 Q N -2.201 117.468 119.800 -0.218 0.000 2.460 31 Q HA -0.232 4.108 4.340 -0.001 0.000 0.311 31 Q C 0.011 175.950 176.000 -0.101 0.000 1.396 31 Q CA 0.457 56.176 55.803 -0.140 0.000 0.838 31 Q CB -1.990 26.636 28.738 -0.187 0.000 1.140 31 Q HN 0.693 nan 8.270 nan 0.000 0.415 32 F N -0.738 119.210 119.950 -0.003 0.000 2.293 32 F HA -0.069 4.458 4.527 -0.000 0.000 0.300 32 F C 2.335 178.134 175.800 -0.002 0.000 1.086 32 F CA 1.549 59.560 58.000 0.020 0.000 1.375 32 F CB -0.145 38.879 39.000 0.040 0.000 1.045 32 F HN 0.423 nan 8.300 nan 0.000 0.516 33 G N -0.681 108.211 108.800 0.152 0.000 2.471 33 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.219 33 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.219 33 G C 1.683 176.557 174.900 -0.044 0.000 1.125 33 G CA 0.611 45.741 45.100 0.050 0.000 0.775 33 G HN 0.188 nan 8.290 nan 0.000 0.548 34 R N -0.216 120.208 120.500 -0.127 0.000 2.073 34 R HA -0.067 4.272 4.340 -0.001 0.000 0.234 34 R C 1.244 177.281 176.300 -0.438 0.000 1.134 34 R CA 1.403 57.289 56.100 -0.355 0.000 0.952 34 R CB -0.495 29.495 30.300 -0.515 0.000 0.850 34 R HN 0.412 nan 8.270 nan 0.000 0.433 35 Y N -0.853 119.430 120.300 -0.028 0.000 2.557 35 Y HA 0.488 5.037 4.550 -0.001 0.000 0.247 35 Y C 1.558 177.453 175.900 -0.009 0.000 1.164 35 Y CA -0.151 57.927 58.100 -0.038 0.000 1.218 35 Y CB 0.105 38.532 38.460 -0.054 0.000 1.210 35 Y HN 0.170 nan 8.280 nan 0.000 0.529 36 A N 0.425 123.325 122.820 0.133 0.000 1.903 36 A HA -0.214 4.106 4.320 -0.001 0.000 0.219 36 A C 2.154 179.775 177.584 0.062 0.000 1.191 36 A CA 2.179 54.278 52.037 0.102 0.000 0.638 36 A CB -0.227 18.822 19.000 0.082 0.000 0.823 36 A HN 0.271 nan 8.150 nan 0.000 0.451 37 E N -0.467 119.758 120.200 0.041 0.000 2.072 37 E HA -0.028 4.322 4.350 -0.001 0.000 0.190 37 E C 2.411 179.026 176.600 0.025 0.000 0.982 37 E CA 1.127 57.539 56.400 0.021 0.000 0.803 37 E CB -0.701 29.001 29.700 0.003 0.000 0.755 37 E HN 0.560 nan 8.360 nan 0.000 0.453 38 A N 2.102 124.951 122.820 0.048 0.000 1.940 38 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 38 A C 1.910 179.507 177.584 0.021 0.000 1.176 38 A CA 1.654 53.718 52.037 0.046 0.000 0.631 38 A CB -0.561 18.510 19.000 0.119 0.000 0.814 38 A HN 0.155 nan 8.150 nan 0.000 0.446 39 N N 0.187 118.906 118.700 0.032 0.000 2.223 39 N HA -0.125 4.615 4.740 -0.001 0.000 0.185 39 N C 1.431 176.940 175.510 -0.002 0.000 1.016 39 N CA 1.349 54.401 53.050 0.004 0.000 0.863 39 N CB -0.316 38.183 38.487 0.020 0.000 0.983 39 N HN 0.581 nan 8.380 nan 0.000 0.429 40 K N -0.134 120.270 120.400 0.006 0.000 2.362 40 K HA -0.011 4.308 4.320 -0.001 0.000 0.200 40 K C 1.194 177.791 176.600 -0.005 0.000 1.046 40 K CA 1.295 57.582 56.287 0.001 0.000 0.952 40 K CB 0.019 32.521 32.500 0.002 0.000 0.753 40 K HN 0.379 nan 8.250 nan 0.000 0.466 41 T N -2.651 111.898 114.554 -0.007 0.000 3.040 41 T HA 0.179 4.528 4.350 -0.001 0.000 0.266 41 T C 0.475 175.166 174.700 -0.014 0.000 1.005 41 T CA -0.475 61.618 62.100 -0.010 0.000 0.906 41 T CB 0.144 69.006 68.868 -0.010 0.000 1.082 41 T HN -0.247 nan 8.240 nan 0.000 0.531 42 V N 2.730 122.633 119.914 -0.019 0.000 2.572 42 V HA 0.283 4.402 4.120 -0.001 0.000 0.291 42 V C 0.552 176.635 176.094 -0.018 0.000 1.039 42 V CA -0.702 61.583 62.300 -0.025 0.000 1.055 42 V CB 0.767 32.566 31.823 -0.039 0.000 0.969 42 V HN 0.396 nan 8.190 nan 0.000 0.482 43 K N 5.367 125.758 120.400 -0.015 0.000 2.412 43 K HA 0.300 4.619 4.320 -0.001 0.000 0.284 43 K C -0.630 175.965 176.600 -0.009 0.000 1.046 43 K CA -0.074 56.208 56.287 -0.010 0.000 0.999 43 K CB 0.609 33.104 32.500 -0.007 0.000 0.941 43 K HN 0.573 nan 8.250 nan 0.000 0.474 44 V N 3.194 123.103 119.914 -0.007 0.000 2.495 44 V HA 0.672 4.791 4.120 -0.001 0.000 0.298 44 V C -2.252 173.842 176.094 -0.001 0.000 1.031 44 V CA -2.165 60.131 62.300 -0.006 0.000 0.871 44 V CB 1.015 32.833 31.823 -0.008 0.000 0.988 44 V HN 0.834 nan 8.190 nan 0.000 0.432 45 P HA 0.306 nan 4.420 nan 0.000 0.271 45 P C 0.037 177.340 177.300 0.005 0.000 1.218 45 P CA 0.170 63.273 63.100 0.004 0.000 0.780 45 P CB 1.257 32.963 31.700 0.010 0.000 0.901 46 S N 1.170 116.872 115.700 0.003 0.000 2.719 46 S HA 0.253 4.723 4.470 -0.001 0.000 0.285 46 S C 0.881 175.498 174.600 0.029 0.000 1.137 46 S CA -0.403 57.803 58.200 0.010 0.000 1.012 46 S CB 0.980 64.179 63.200 -0.002 0.000 1.134 46 S HN 0.504 nan 8.310 nan 0.000 0.544 47 N N -0.410 118.325 118.700 0.057 0.000 2.358 47 N HA 0.167 4.907 4.740 -0.001 0.000 0.209 47 N C -0.594 174.972 175.510 0.094 0.000 1.033 47 N CA 0.717 53.823 53.050 0.094 0.000 1.021 47 N CB -0.415 38.158 38.487 0.143 0.000 1.244 47 N HN 0.514 nan 8.380 nan 0.000 0.523 48 V N 1.093 121.097 119.914 0.149 0.000 2.638 48 V HA 0.483 4.603 4.120 -0.001 0.000 0.306 48 V C -0.783 175.364 176.094 0.089 0.000 1.052 48 V CA -0.931 61.403 62.300 0.055 0.000 0.885 48 V CB 1.872 33.647 31.823 -0.080 0.000 0.999 48 V HN 0.032 nan 8.190 nan 0.000 0.424 49 V N 4.990 124.903 119.914 -0.002 0.000 2.427 49 V HA 0.544 4.664 4.120 -0.001 0.000 0.286 49 V C -0.404 175.714 176.094 0.040 0.000 1.034 49 V CA -0.291 62.015 62.300 0.010 0.000 0.893 49 V CB 1.454 33.213 31.823 -0.106 0.000 0.982 49 V HN 0.639 nan 8.190 nan 0.000 0.452 53 N N -1.300 117.520 118.700 0.200 0.000 2.818 53 N HA 0.383 5.123 4.740 -0.001 0.000 0.312 53 N C 1.522 177.150 175.510 0.198 0.000 1.368 53 N CA 0.555 53.702 53.050 0.163 0.000 0.817 53 N CB -0.167 38.409 38.487 0.148 0.000 1.116 53 N HN 0.320 nan 8.380 nan 0.000 0.519 54 S N -0.561 115.259 115.700 0.200 0.000 2.399 54 S HA 0.010 4.479 4.470 -0.001 0.000 0.231 54 S C 1.837 176.634 174.600 0.327 0.000 1.022 54 S CA 0.731 59.071 58.200 0.234 0.000 0.983 54 S CB -0.728 62.650 63.200 0.297 0.000 0.803 54 S HN 0.425 nan 8.310 nan 0.000 0.480 55 I N 1.518 122.292 120.570 0.340 0.000 2.252 55 I HA -0.156 4.014 4.170 -0.001 0.000 0.245 55 I C 2.472 178.864 176.117 0.457 0.000 1.102 55 I CA 1.142 62.651 61.300 0.347 0.000 1.385 55 I CB -0.703 37.415 38.000 0.196 0.000 1.064 55 I HN 0.259 nan 8.210 nan 0.000 0.414 56 T N -0.563 114.268 114.554 0.462 0.000 2.812 56 T HA -0.173 4.177 4.350 -0.001 0.000 0.264 56 T C 1.620 176.624 174.700 0.507 0.000 1.042 56 T CA 1.358 63.824 62.100 0.609 0.000 1.140 56 T CB -0.269 68.918 68.868 0.532 0.000 0.870 56 T HN 0.257 nan 8.240 nan 0.000 0.445 57 D N 0.980 121.587 120.400 0.346 0.000 2.218 57 D HA -0.019 4.621 4.640 -0.001 0.000 0.204 57 D C 2.181 178.652 176.300 0.285 0.000 0.976 57 D CA 0.881 55.039 54.000 0.265 0.000 0.853 57 D CB -0.478 40.425 40.800 0.171 0.000 0.939 57 D HN 0.466 nan 8.370 nan 0.000 0.481 58 G N -0.887 108.098 108.800 0.308 0.000 2.880 58 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.209 58 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.209 58 G C 1.352 176.321 174.900 0.115 0.000 1.157 58 G CA -0.194 45.062 45.100 0.260 0.000 0.779 58 G HN 0.213 nan 8.290 nan 0.000 0.539 59 W N 0.617 121.870 121.300 -0.077 0.000 2.355 59 W HA -0.028 4.631 4.660 -0.001 0.000 0.309 59 W C 2.030 178.457 176.519 -0.154 0.000 1.206 59 W CA 0.679 57.714 57.345 -0.516 0.000 1.284 59 W CB -0.756 28.652 29.460 -0.087 0.000 1.145 59 W HN 0.342 nan 8.180 nan 0.000 0.502 60 W N 2.712 124.228 121.300 0.359 0.000 2.333 60 W HA -0.217 4.443 4.660 -0.000 0.000 0.316 60 W C -0.420 176.168 176.519 0.115 0.000 1.215 60 W CA 2.836 60.337 57.345 0.261 0.000 1.278 60 W CB -1.537 28.053 29.460 0.215 0.000 1.154 60 W HN -0.231 nan 8.180 nan 0.000 0.486 61 P HA -0.157 nan 4.420 nan 0.000 0.219 61 P C 1.189 178.384 177.300 -0.175 0.000 1.146 61 P CA 2.782 65.840 63.100 -0.069 0.000 0.808 61 P CB -0.478 31.303 31.700 0.136 0.000 0.779 62 A N -0.801 121.938 122.820 -0.135 0.000 1.930 62 A HA -0.046 4.274 4.320 -0.001 0.000 0.215 62 A C 1.139 178.635 177.584 -0.147 0.000 1.176 62 A CA 1.273 53.232 52.037 -0.130 0.000 0.632 62 A CB -0.508 18.390 19.000 -0.169 0.000 0.819 62 A HN 0.098 nan 8.150 nan 0.000 0.445 63 D N -1.442 118.860 120.400 -0.163 0.000 2.472 63 D HA 0.197 4.837 4.640 -0.001 0.000 0.248 63 D C 0.975 177.151 176.300 -0.208 0.000 1.271 63 D CA 0.491 54.416 54.000 -0.124 0.000 0.888 63 D CB 0.567 41.368 40.800 0.002 0.000 1.337 63 D HN 0.134 nan 8.370 nan 0.000 0.526 64 S N 0.610 116.035 115.700 -0.457 0.000 2.440 64 S HA -0.196 4.273 4.470 -0.001 0.000 0.240 64 S C 1.540 176.020 174.600 -0.201 0.000 1.014 64 S CA 1.721 59.450 58.200 -0.785 0.000 0.980 64 S CB -0.424 62.259 63.200 -0.861 0.000 0.775 64 S HN 0.442 nan 8.310 nan 0.000 0.499 65 T N -2.774 111.725 114.554 -0.091 0.000 3.054 65 T HA 0.293 4.643 4.350 -0.001 0.000 0.255 65 T C 1.022 175.684 174.700 -0.064 0.000 1.035 65 T CA -0.224 61.864 62.100 -0.020 0.000 0.941 65 T CB -0.536 68.310 68.868 -0.038 0.000 1.026 65 T HN 0.269 nan 8.240 nan 0.000 0.533 66 F N 2.159 121.947 119.950 -0.271 0.000 2.095 66 F HA 0.016 4.542 4.527 -0.001 0.000 0.298 66 F C 1.314 176.750 175.800 -0.607 0.000 1.104 66 F CA 0.915 58.606 58.000 -0.515 0.000 1.232 66 F CB -0.544 37.938 39.000 -0.862 0.000 0.987 66 F HN 0.195 nan 8.300 nan 0.000 0.475 67 F N 0.117 119.772 119.950 -0.491 0.000 2.128 67 F HA -0.047 4.480 4.527 -0.001 0.000 0.295 67 F C 2.363 177.915 175.800 -0.413 0.000 1.100 67 F CA 1.307 58.981 58.000 -0.543 0.000 1.260 67 F CB -0.998 37.848 39.000 -0.256 0.000 1.009 67 F HN -0.098 nan 8.300 nan 0.000 0.476 68 I N 0.735 121.275 120.570 -0.050 0.000 2.179 68 I HA -0.304 3.866 4.170 -0.001 0.000 0.242 68 I C 2.653 178.662 176.117 -0.181 0.000 1.088 68 I CA 1.564 62.822 61.300 -0.070 0.000 1.357 68 I CB -0.452 37.557 38.000 0.016 0.000 1.051 68 I HN 0.100 nan 8.210 nan 0.000 0.409 69 R N 0.593 120.954 120.500 -0.232 0.000 2.189 69 R HA -0.070 4.270 4.340 -0.001 0.000 0.223 69 R C 1.162 177.246 176.300 -0.360 0.000 1.092 69 R CA 1.348 57.306 56.100 -0.236 0.000 0.989 69 R CB -0.500 29.692 30.300 -0.180 0.000 0.876 69 R HN 0.386 nan 8.270 nan 0.000 0.457 70 N N 0.736 119.053 118.700 -0.639 0.000 2.205 70 N HA -0.049 4.691 4.740 -0.001 0.000 0.201 70 N C -0.465 174.538 175.510 -0.844 0.000 1.128 70 N CA 0.104 52.580 53.050 -0.957 0.000 0.867 70 N CB 0.290 37.624 38.487 -1.922 0.000 0.996 70 N HN 0.203 nan 8.380 nan 0.000 0.503 71 N N 0.606 119.025 118.700 -0.468 0.000 2.738 71 N HA -0.195 4.544 4.740 -0.001 0.000 0.249 71 N C -1.564 173.946 175.510 0.001 0.000 1.047 71 N CA 0.360 53.300 53.050 -0.183 0.000 0.707 71 N CB -1.589 36.841 38.487 -0.095 0.000 0.937 71 N HN 0.005 nan 8.380 nan 0.000 0.545 72 F N -0.716 119.180 119.950 -0.089 0.000 2.470 72 F HA 0.583 5.110 4.527 -0.001 0.000 0.329 72 F C 0.772 176.565 175.800 -0.011 0.000 1.072 72 F CA -1.359 56.631 58.000 -0.017 0.000 0.989 72 F CB 1.336 40.261 39.000 -0.125 0.000 1.193 72 F HN -0.160 nan 8.300 nan 0.000 0.481 73 V N 1.834 121.855 119.914 0.179 0.000 2.370 73 V HA 0.211 4.330 4.120 -0.001 0.000 0.279 73 V C -0.574 175.390 176.094 -0.217 0.000 1.029 73 V CA -0.771 61.495 62.300 -0.058 0.000 0.870 73 V CB 1.353 33.128 31.823 -0.079 0.000 0.984 73 V HN 0.610 nan 8.190 nan 0.000 0.451 74 D N 4.984 125.044 120.400 -0.567 0.000 2.313 74 D HA 0.281 4.921 4.640 -0.001 0.000 0.239 74 D C 0.437 176.349 176.300 -0.646 0.000 1.142 74 D CA -0.374 53.106 54.000 -0.867 0.000 0.847 74 D CB 0.718 40.614 40.800 -1.506 0.000 1.082 74 D HN 0.296 nan 8.370 nan 0.000 0.480 75 R N 3.022 123.257 120.500 -0.442 0.000 2.727 75 R HA 0.326 4.665 4.340 -0.001 0.000 0.410 75 R C 0.301 176.562 176.300 -0.066 0.000 1.101 75 R CA -0.563 55.198 56.100 -0.565 0.000 1.045 75 R CB 1.043 31.071 30.300 -0.454 0.000 1.380 75 R HN 0.444 nan 8.270 nan 0.000 0.587 76 G N 0.769 109.612 108.800 0.071 0.000 2.390 76 G HA2 0.495 4.455 3.960 -0.001 0.000 0.270 76 G HA3 0.495 4.455 3.960 -0.001 0.000 0.270 76 G C -0.159 174.881 174.900 0.234 0.000 1.211 76 G CA -0.256 44.962 45.100 0.197 0.000 0.842 76 G HN 0.167 nan 8.290 nan 0.000 0.519 77 I N 1.474 122.138 120.570 0.157 0.000 2.468 77 I HA 0.134 4.304 4.170 -0.001 0.000 0.285 77 I C 0.279 176.419 176.117 0.038 0.000 1.039 77 I CA -0.621 60.721 61.300 0.069 0.000 1.074 77 I CB 2.020 40.022 38.000 0.003 0.000 1.228 77 I HN 0.339 nan 8.210 nan 0.000 0.436 78 S N 3.867 119.580 115.700 0.022 0.000 2.573 78 S HA 0.150 4.620 4.470 -0.001 0.000 0.297 78 S C 1.243 175.828 174.600 -0.025 0.000 1.280 78 S CA 1.065 59.272 58.200 0.011 0.000 1.061 78 S CB 0.597 63.779 63.200 -0.030 0.000 0.812 78 S HN 1.143 nan 8.310 nan 0.000 0.500 79 G N 2.170 110.967 108.800 -0.004 0.000 2.189 79 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.267 79 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.267 79 G C 0.015 174.892 174.900 -0.039 0.000 0.975 79 G CA 0.133 45.215 45.100 -0.029 0.000 0.644 79 G HN 0.686 nan 8.290 nan 0.000 0.537 80 Q N 1.076 120.852 119.800 -0.041 0.000 2.352 80 Q HA 0.463 4.802 4.340 -0.001 0.000 0.260 80 Q C 0.995 176.982 176.000 -0.022 0.000 0.976 80 Q CA 0.761 56.516 55.803 -0.080 0.000 0.881 80 Q CB 0.975 29.655 28.738 -0.095 0.000 1.235 80 Q HN 0.586 nan 8.270 nan 0.000 0.419 81 T N -2.480 112.053 114.554 -0.035 0.000 2.910 81 T HA 0.181 4.531 4.350 -0.001 0.000 0.279 81 T C 1.369 176.091 174.700 0.037 0.000 0.989 81 T CA -0.112 62.007 62.100 0.031 0.000 0.968 81 T CB 1.007 69.914 68.868 0.065 0.000 1.135 81 T HN 0.711 nan 8.240 nan 0.000 0.562 82 T N -1.295 113.304 114.554 0.075 0.000 2.929 82 T HA -0.077 4.273 4.350 -0.001 0.000 0.271 82 T C 2.058 176.800 174.700 0.070 0.000 1.085 82 T CA 1.373 63.517 62.100 0.073 0.000 1.125 82 T CB -0.907 68.010 68.868 0.081 0.000 0.874 82 T HN 0.468 nan 8.240 nan 0.000 0.494 83 S N 1.405 117.171 115.700 0.110 0.000 2.355 83 S HA 0.028 4.498 4.470 -0.001 0.000 0.222 83 S C 1.017 175.746 174.600 0.215 0.000 1.031 83 S CA 0.753 59.081 58.200 0.213 0.000 0.993 83 S CB -0.247 63.160 63.200 0.345 0.000 0.859 83 S HN 0.667 nan 8.310 nan 0.000 0.453 87 V N 0.976 120.981 119.914 0.151 0.000 2.379 87 V HA -0.107 4.012 4.120 -0.001 0.000 0.245 87 V C 2.524 178.695 176.094 0.128 0.000 1.044 87 V CA 2.271 64.695 62.300 0.207 0.000 1.036 87 V CB -0.603 31.428 31.823 0.347 0.000 0.664 87 V HN 0.471 nan 8.190 nan 0.000 0.453 88 R N -1.048 119.398 120.500 -0.090 0.000 2.236 88 R HA -0.076 4.264 4.340 -0.001 0.000 0.208 88 R C 2.080 178.429 176.300 0.082 0.000 1.036 88 R CA 0.695 56.664 56.100 -0.218 0.000 1.001 88 R CB -0.287 29.818 30.300 -0.325 0.000 0.896 88 R HN 0.428 nan 8.270 nan 0.000 0.464 89 F N 1.536 121.490 119.950 0.007 0.000 2.120 89 F HA -0.251 4.276 4.527 -0.001 0.000 0.300 89 F C 2.475 178.303 175.800 0.047 0.000 1.095 89 F CA 2.070 60.083 58.000 0.020 0.000 1.249 89 F CB -0.130 38.881 39.000 0.017 0.000 0.995 89 F HN -0.014 nan 8.300 nan 0.000 0.480 90 R N -0.229 120.409 120.500 0.230 0.000 2.073 90 R HA -0.178 4.162 4.340 -0.001 0.000 0.234 90 R C 2.293 178.636 176.300 0.073 0.000 1.134 90 R CA 1.731 57.917 56.100 0.143 0.000 0.952 90 R CB -0.260 30.148 30.300 0.179 0.000 0.850 90 R HN 0.259 nan 8.270 nan 0.000 0.433 91 Q N 0.165 120.055 119.800 0.150 0.000 2.049 91 Q HA -0.096 4.244 4.340 -0.001 0.000 0.198 91 Q C 1.207 177.226 176.000 0.032 0.000 0.971 91 Q CA 1.376 57.257 55.803 0.131 0.000 0.833 91 Q CB 0.029 28.943 28.738 0.293 0.000 0.896 91 Q HN 0.419 nan 8.270 nan 0.000 0.434 92 D N -0.575 119.816 120.400 -0.016 0.000 2.340 92 D HA 0.035 4.675 4.640 -0.001 0.000 0.220 92 D C 1.371 177.530 176.300 -0.235 0.000 1.039 92 D CA 0.217 54.152 54.000 -0.109 0.000 0.866 92 D CB 0.827 41.575 40.800 -0.087 0.000 0.913 92 D HN 0.005 nan 8.370 nan 0.000 0.523 93 V N -0.533 119.180 119.914 -0.334 0.000 3.658 93 V HA 0.089 4.209 4.120 -0.001 0.000 0.197 93 V C 2.144 178.043 176.094 -0.324 0.000 1.295 93 V CA -0.198 61.816 62.300 -0.477 0.000 1.298 93 V CB -0.087 31.091 31.823 -1.074 0.000 1.347 93 V HN -0.055 nan 8.190 nan 0.000 0.548 94 I N 1.694 122.084 120.570 -0.298 0.000 2.118 94 I HA -0.257 3.913 4.170 -0.001 0.000 0.241 94 I C 2.135 178.212 176.117 -0.066 0.000 1.070 94 I CA 1.866 63.096 61.300 -0.118 0.000 1.327 94 I CB -0.435 37.558 38.000 -0.013 0.000 1.034 94 I HN 0.369 nan 8.210 nan 0.000 0.405 95 N N 0.617 119.286 118.700 -0.052 0.000 2.453 95 N HA -0.061 4.679 4.740 -0.001 0.000 0.183 95 N C 1.597 177.086 175.510 -0.035 0.000 1.041 95 N CA 0.943 53.978 53.050 -0.026 0.000 0.900 95 N CB -0.178 38.305 38.487 -0.006 0.000 0.961 95 N HN 0.396 nan 8.380 nan 0.000 0.443 96 L N 0.278 121.463 121.223 -0.063 0.000 2.558 96 L HA 0.130 4.470 4.340 -0.001 0.000 0.225 96 L C 0.151 176.995 176.870 -0.043 0.000 1.128 96 L CA 0.029 54.834 54.840 -0.057 0.000 0.868 96 L CB -0.212 41.797 42.059 -0.085 0.000 1.006 96 L HN 0.010 nan 8.230 nan 0.000 0.454 97 K N 0.055 120.431 120.400 -0.039 0.000 3.311 97 K HA -0.170 4.149 4.320 -0.001 0.000 0.270 97 K C -2.287 174.304 176.600 -0.015 0.000 0.927 97 K CA -0.188 56.089 56.287 -0.017 0.000 0.706 97 K CB -1.329 31.172 32.500 0.002 0.000 1.418 97 K HN 0.280 nan 8.250 nan 0.000 0.459 98 P HA 0.031 nan 4.420 nan 0.000 0.276 98 P C 0.146 177.444 177.300 -0.003 0.000 1.261 98 P CA -0.328 62.761 63.100 -0.019 0.000 0.800 98 P CB 0.844 32.517 31.700 -0.045 0.000 1.066 99 K N -0.013 120.394 120.400 0.011 0.000 2.097 99 K HA 0.126 4.446 4.320 -0.001 0.000 0.205 99 K C 0.918 177.520 176.600 0.003 0.000 1.050 99 K CA 1.223 57.522 56.287 0.019 0.000 0.938 99 K CB -0.064 32.456 32.500 0.034 0.000 0.718 99 K HN 0.572 nan 8.250 nan 0.000 0.442 100 A N 0.294 123.100 122.820 -0.023 0.000 2.587 100 A HA 0.552 4.872 4.320 -0.001 0.000 0.293 100 A C -1.681 175.839 177.584 -0.106 0.000 1.087 100 A CA -0.674 51.327 52.037 -0.060 0.000 0.692 100 A CB 2.104 21.061 19.000 -0.072 0.000 1.291 100 A HN -0.078 nan 8.150 nan 0.000 0.407 101 V N 1.299 121.132 119.914 -0.135 0.000 2.588 101 V HA 0.637 4.756 4.120 -0.001 0.000 0.304 101 V C -1.150 174.797 176.094 -0.244 0.000 1.042 101 V CA -0.466 61.733 62.300 -0.170 0.000 0.877 101 V CB 1.735 33.489 31.823 -0.115 0.000 0.996 101 V HN 0.837 nan 8.190 nan 0.000 0.425 102 V N 8.435 128.130 119.914 -0.365 0.000 2.350 102 V HA 0.492 4.612 4.120 -0.001 0.000 0.276 102 V C 0.013 175.977 176.094 -0.216 0.000 1.028 102 V CA -0.251 61.776 62.300 -0.455 0.000 0.860 102 V CB 1.243 32.427 31.823 -1.065 0.000 0.990 102 V HN 0.700 nan 8.190 nan 0.000 0.453 103 I N 6.337 126.847 120.570 -0.100 0.000 2.362 103 I HA 0.430 4.600 4.170 -0.001 0.000 0.289 103 I C -0.725 175.509 176.117 0.195 0.000 0.994 103 I CA -0.590 60.751 61.300 0.068 0.000 1.158 103 I CB 1.699 39.730 38.000 0.050 0.000 1.315 103 I HN 0.390 nan 8.210 nan 0.000 0.451 104 L N 7.699 129.070 121.223 0.246 0.000 2.388 104 L HA 0.873 5.212 4.340 -0.001 0.000 0.267 104 L C -0.703 176.324 176.870 0.262 0.000 0.995 104 L CA -0.056 54.960 54.840 0.294 0.000 0.864 104 L CB 0.962 43.252 42.059 0.385 0.000 1.216 104 L HN 0.706 nan 8.230 nan 0.000 0.430 105 A N 2.612 125.579 122.820 0.246 0.000 2.612 105 A HA 0.827 5.147 4.320 -0.001 0.000 0.293 105 A C 0.406 178.104 177.584 0.189 0.000 1.075 105 A CA 0.154 52.313 52.037 0.204 0.000 0.680 105 A CB 1.401 20.514 19.000 0.189 0.000 1.279 105 A HN 1.553 nan 8.150 nan 0.000 0.411 106 G N -0.238 108.659 108.800 0.162 0.000 2.480 106 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.193 106 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.193 106 G C 0.984 175.975 174.900 0.151 0.000 1.004 106 G CA 0.691 45.885 45.100 0.157 0.000 0.696 106 G HN 1.419 nan 8.290 nan 0.000 0.478 107 I N 2.326 122.990 120.570 0.157 0.000 2.286 107 I HA 0.032 4.201 4.170 -0.001 0.000 0.248 107 I C 2.036 178.201 176.117 0.080 0.000 1.115 107 I CA 2.081 63.484 61.300 0.171 0.000 1.392 107 I CB -0.202 37.918 38.000 0.200 0.000 1.065 107 I HN 0.277 nan 8.210 nan 0.000 0.418 108 N N 0.532 119.266 118.700 0.056 0.000 2.396 108 N HA -0.123 4.616 4.740 -0.001 0.000 0.180 108 N C 1.289 176.816 175.510 0.028 0.000 1.028 108 N CA 1.276 54.323 53.050 -0.004 0.000 0.893 108 N CB -0.300 38.203 38.487 0.026 0.000 0.967 108 N HN 0.469 nan 8.380 nan 0.000 0.440 109 D N 0.819 121.273 120.400 0.089 0.000 2.144 109 D HA 0.014 4.654 4.640 -0.001 0.000 0.200 109 D C 1.931 178.344 176.300 0.190 0.000 0.978 109 D CA 0.550 54.637 54.000 0.145 0.000 0.833 109 D CB -0.019 40.871 40.800 0.151 0.000 0.961 109 D HN 0.230 nan 8.370 nan 0.000 0.470 110 I N 0.741 121.393 120.570 0.137 0.000 2.394 110 I HA -0.186 3.983 4.170 -0.001 0.000 0.251 110 I C 2.129 178.241 176.117 -0.009 0.000 1.136 110 I CA 0.758 62.136 61.300 0.131 0.000 1.425 110 I CB -0.148 37.981 38.000 0.216 0.000 1.079 110 I HN -0.011 nan 8.210 nan 0.000 0.425 111 A N -1.008 121.687 122.820 -0.210 0.000 2.238 111 A HA -0.076 4.244 4.320 -0.001 0.000 0.208 111 A C 0.760 178.262 177.584 -0.136 0.000 1.177 111 A CA 0.291 52.028 52.037 -0.499 0.000 0.804 111 A CB -0.876 17.533 19.000 -0.986 0.000 0.823 111 A HN 0.669 nan 8.150 nan 0.000 0.482 112 H N -1.562 117.493 119.070 -0.025 0.000 2.826 112 H HA -0.158 4.398 4.556 -0.001 0.000 0.306 112 H C 0.782 176.124 175.328 0.023 0.000 1.235 112 H CA 0.001 56.062 56.048 0.022 0.000 1.150 112 H CB -1.408 28.377 29.762 0.039 0.000 1.409 112 H HN 0.524 nan 8.280 nan 0.000 0.420 113 N N 0.710 119.477 118.700 0.112 0.000 2.223 113 N HA -0.106 4.634 4.740 -0.001 0.000 0.185 113 N C 1.474 177.042 175.510 0.096 0.000 1.016 113 N CA 1.467 54.563 53.050 0.076 0.000 0.863 113 N CB -0.035 38.472 38.487 0.033 0.000 0.983 113 N HN 0.480 nan 8.380 nan 0.000 0.429 114 N N 0.046 118.818 118.700 0.120 0.000 2.321 114 N HA 0.254 4.994 4.740 -0.001 0.000 0.242 114 N C -0.123 175.461 175.510 0.123 0.000 1.141 114 N CA 0.297 53.445 53.050 0.164 0.000 0.864 114 N CB 0.075 38.702 38.487 0.233 0.000 1.100 114 N HN 0.259 nan 8.380 nan 0.000 0.510 115 G N -0.646 108.206 108.800 0.087 0.000 2.685 115 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.387 115 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.387 115 G C -0.446 174.366 174.900 -0.146 0.000 1.324 115 G CA -0.529 44.577 45.100 0.010 0.000 0.878 115 G HN 0.737 nan 8.290 nan 0.000 0.527 116 V N -1.339 118.389 119.914 -0.309 0.000 2.673 116 V HA 0.663 4.782 4.120 -0.001 0.000 0.303 116 V C 0.794 176.702 176.094 -0.310 0.000 1.046 116 V CA 0.441 62.357 62.300 -0.640 0.000 1.126 116 V CB 1.065 32.651 31.823 -0.396 0.000 0.934 116 V HN 1.608 nan 8.190 nan 0.000 0.487 117 I N 3.833 124.249 120.570 -0.257 0.000 2.680 117 I HA 0.729 4.899 4.170 -0.001 0.000 0.291 117 I C 0.253 176.404 176.117 0.057 0.000 1.244 117 I CA -0.744 60.537 61.300 -0.031 0.000 1.042 117 I CB 1.699 39.724 38.000 0.040 0.000 1.277 117 I HN 1.069 nan 8.210 nan 0.000 0.423 118 A N 5.712 128.571 122.820 0.064 0.000 2.462 118 A HA 0.225 4.544 4.320 -0.001 0.000 0.243 118 A C 0.699 178.377 177.584 0.158 0.000 1.076 118 A CA -0.214 51.887 52.037 0.107 0.000 0.773 118 A CB 0.624 19.670 19.000 0.076 0.000 1.010 118 A HN 0.886 nan 8.150 nan 0.000 0.493 119 L N 1.512 122.866 121.223 0.219 0.000 2.079 119 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 119 L C 2.675 179.781 176.870 0.393 0.000 1.081 119 L CA 2.613 57.642 54.840 0.315 0.000 0.752 119 L CB -0.503 41.757 42.059 0.334 0.000 0.896 119 L HN 0.907 nan 8.230 nan 0.000 0.433 120 E N -1.486 118.858 120.200 0.241 0.000 2.204 120 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 120 E C 1.373 178.010 176.600 0.062 0.000 0.989 120 E CA 1.314 57.709 56.400 -0.007 0.000 0.824 120 E CB -0.643 28.957 29.700 -0.166 0.000 0.756 120 E HN 0.548 nan 8.360 nan 0.000 0.477 121 N N 0.910 119.656 118.700 0.077 0.000 2.354 121 N HA -0.031 4.708 4.740 -0.001 0.000 0.179 121 N C 2.024 177.572 175.510 0.064 0.000 1.021 121 N CA 0.846 53.922 53.050 0.044 0.000 0.887 121 N CB 0.015 38.523 38.487 0.035 0.000 0.974 121 N HN 0.069 nan 8.380 nan 0.000 0.437 122 V N 1.049 121.042 119.914 0.131 0.000 2.307 122 V HA -0.193 3.927 4.120 -0.001 0.000 0.245 122 V C 2.025 178.206 176.094 0.144 0.000 1.045 122 V CA 1.252 63.640 62.300 0.147 0.000 1.024 122 V CB -0.695 31.246 31.823 0.196 0.000 0.651 122 V HN 0.142 nan 8.190 nan 0.000 0.449 123 F N 2.261 122.237 119.950 0.043 0.000 2.134 123 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 123 F C 2.173 177.890 175.800 -0.138 0.000 1.097 123 F CA 1.520 59.500 58.000 -0.034 0.000 1.264 123 F CB -0.960 38.017 39.000 -0.037 0.000 1.001 123 F HN 0.132 nan 8.300 nan 0.000 0.479 124 G N 0.294 108.955 108.800 -0.233 0.000 2.440 124 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.218 124 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.218 124 G C 1.598 176.331 174.900 -0.279 0.000 1.154 124 G CA 0.999 45.911 45.100 -0.314 0.000 0.767 124 G HN 0.351 nan 8.290 nan 0.000 0.552 125 N N 0.435 119.040 118.700 -0.158 0.000 2.166 125 N HA -0.022 4.717 4.740 -0.001 0.000 0.186 125 N C 2.295 177.706 175.510 -0.165 0.000 1.019 125 N CA 0.665 53.644 53.050 -0.117 0.000 0.856 125 N CB -0.326 38.145 38.487 -0.027 0.000 0.993 125 N HN 0.317 nan 8.380 nan 0.000 0.426 126 L N 0.127 121.242 121.223 -0.180 0.000 2.093 126 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 126 L C 2.183 178.923 176.870 -0.216 0.000 1.085 126 L CA 0.603 55.377 54.840 -0.109 0.000 0.755 126 L CB -0.378 41.624 42.059 -0.093 0.000 0.904 126 L HN -0.041 nan 8.230 nan 0.000 0.435 127 V N -1.174 118.391 119.914 -0.583 0.000 2.358 127 V HA -0.184 3.936 4.120 -0.001 0.000 0.246 127 V C 1.664 177.565 176.094 -0.322 0.000 1.047 127 V CA 0.954 62.847 62.300 -0.677 0.000 1.035 127 V CB -0.373 30.894 31.823 -0.927 0.000 0.658 127 V HN 0.283 nan 8.190 nan 0.000 0.452 131 E N 0.606 120.802 120.200 -0.007 0.000 2.106 131 E HA -0.039 4.311 4.350 -0.001 0.000 0.192 131 E C 1.717 178.309 176.600 -0.014 0.000 0.984 131 E CA 1.273 57.677 56.400 0.007 0.000 0.806 131 E CB -0.130 29.565 29.700 -0.009 0.000 0.750 131 E HN 0.649 nan 8.360 nan 0.000 0.458 132 L N 0.508 121.704 121.223 -0.046 0.000 2.093 132 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 132 L C 2.565 179.501 176.870 0.110 0.000 1.085 132 L CA 0.917 55.772 54.840 0.025 0.000 0.755 132 L CB -0.385 41.695 42.059 0.036 0.000 0.904 132 L HN 0.136 nan 8.230 nan 0.000 0.435 133 A N -0.039 122.880 122.820 0.164 0.000 1.898 133 A HA -0.243 4.077 4.320 -0.001 0.000 0.216 133 A C 2.386 179.995 177.584 0.042 0.000 1.181 133 A CA 1.826 53.971 52.037 0.180 0.000 0.620 133 A CB -0.407 18.720 19.000 0.212 0.000 0.819 133 A HN 0.292 nan 8.150 nan 0.000 0.442 134 K N -0.305 120.107 120.400 0.019 0.000 2.057 134 K HA -0.087 4.233 4.320 -0.001 0.000 0.207 134 K C 2.078 178.611 176.600 -0.113 0.000 1.049 134 K CA 1.182 57.463 56.287 -0.010 0.000 0.931 134 K CB -0.314 32.200 32.500 0.023 0.000 0.714 134 K HN 0.367 nan 8.250 nan 0.000 0.440 135 A N 1.125 123.878 122.820 -0.112 0.000 2.070 135 A HA -0.109 4.211 4.320 -0.001 0.000 0.220 135 A C 1.353 178.714 177.584 -0.372 0.000 1.159 135 A CA 1.374 53.299 52.037 -0.186 0.000 0.656 135 A CB -0.233 18.719 19.000 -0.080 0.000 0.800 135 A HN 0.386 nan 8.150 nan 0.000 0.453 136 N N -0.677 117.853 118.700 -0.283 0.000 2.214 136 N HA 0.042 4.781 4.740 -0.001 0.000 0.214 136 N C -0.796 174.601 175.510 -0.187 0.000 1.132 136 N CA 0.039 52.949 53.050 -0.233 0.000 0.856 136 N CB 0.129 38.587 38.487 -0.049 0.000 1.020 136 N HN 0.523 nan 8.380 nan 0.000 0.509 137 H N -0.474 118.614 119.070 0.031 0.000 2.770 137 H HA -0.139 4.417 4.556 -0.001 0.000 0.309 137 H C -0.188 175.150 175.328 0.017 0.000 1.206 137 H CA 0.646 56.708 56.048 0.022 0.000 1.147 137 H CB -2.138 27.634 29.762 0.017 0.000 1.422 137 H HN 0.324 nan 8.280 nan 0.000 0.420 138 I N 1.090 121.696 120.570 0.060 0.000 2.354 138 I HA 0.160 4.329 4.170 -0.001 0.000 0.292 138 I C 0.759 176.892 176.117 0.027 0.000 0.989 138 I CA -0.478 60.844 61.300 0.037 0.000 1.188 138 I CB 1.561 39.569 38.000 0.014 0.000 1.342 138 I HN -0.079 nan 8.210 nan 0.000 0.457 139 K N 5.011 125.419 120.400 0.013 0.000 2.368 139 K HA 0.351 4.670 4.320 -0.001 0.000 0.282 139 K C -0.778 175.795 176.600 -0.044 0.000 1.035 139 K CA -0.378 55.908 56.287 -0.002 0.000 0.973 139 K CB 1.236 33.737 32.500 0.002 0.000 0.957 139 K HN 0.318 nan 8.250 nan 0.000 0.474 140 V N 5.558 125.435 119.914 -0.062 0.000 2.407 140 V HA 0.282 4.401 4.120 -0.001 0.000 0.278 140 V C 0.096 176.089 176.094 -0.169 0.000 1.037 140 V CA -0.610 61.587 62.300 -0.172 0.000 0.900 140 V CB 0.986 32.640 31.823 -0.282 0.000 0.983 140 V HN 0.600 nan 8.190 nan 0.000 0.459 141 I N 5.542 125.982 120.570 -0.216 0.000 2.359 141 I HA 0.377 4.546 4.170 -0.001 0.000 0.284 141 I C -0.691 175.334 176.117 -0.152 0.000 1.018 141 I CA -0.158 61.056 61.300 -0.144 0.000 1.173 141 I CB 0.906 38.806 38.000 -0.167 0.000 1.326 141 I HN 0.383 nan 8.210 nan 0.000 0.462 142 F N 4.910 124.882 119.950 0.036 0.000 2.396 142 F HA 0.350 4.877 4.527 -0.001 0.000 0.343 142 F C 0.421 176.170 175.800 -0.086 0.000 1.104 142 F CA -0.413 57.627 58.000 0.067 0.000 1.161 142 F CB 0.998 40.137 39.000 0.231 0.000 1.146 142 F HN 0.348 nan 8.300 nan 0.000 0.522 143 C N 2.269 121.652 119.300 0.138 0.000 2.411 143 C HA 0.520 4.980 4.460 -0.001 0.000 0.330 143 C C 0.007 174.957 174.990 -0.067 0.000 1.224 143 C CA -1.258 57.662 59.018 -0.164 0.000 1.770 143 C CB 0.777 28.481 27.740 -0.060 0.000 2.297 143 C HN 0.879 nan 8.230 nan 0.000 0.507 144 S N 2.030 117.549 115.700 -0.301 0.000 2.549 144 S HA 0.259 4.728 4.470 -0.001 0.000 0.286 144 S C -0.184 174.527 174.600 0.184 0.000 1.314 144 S CA -0.452 57.750 58.200 0.004 0.000 1.062 144 S CB 0.142 63.344 63.200 0.002 0.000 0.865 144 S HN 0.563 nan 8.310 nan 0.000 0.498 145 V N 4.186 124.225 119.914 0.207 0.000 2.673 145 V HA 0.036 4.156 4.120 -0.001 0.000 0.303 145 V C 0.714 176.971 176.094 0.272 0.000 1.046 145 V CA -0.385 62.048 62.300 0.222 0.000 1.126 145 V CB -0.169 31.762 31.823 0.180 0.000 0.934 145 V HN 0.759 nan 8.190 nan 0.000 0.487 146 L N 8.107 129.459 121.223 0.215 0.000 2.483 146 L HA 0.257 4.596 4.340 -0.001 0.000 0.275 146 L C -1.953 174.988 176.870 0.119 0.000 1.220 146 L CA -0.780 54.141 54.840 0.134 0.000 0.833 146 L CB -0.145 41.916 42.059 0.004 0.000 1.102 146 L HN 0.483 nan 8.230 nan 0.000 0.490 147 P HA 0.286 nan 4.420 nan 0.000 0.269 147 P C -1.495 175.766 177.300 -0.064 0.000 1.209 147 P CA -0.202 62.810 63.100 -0.146 0.000 0.776 147 P CB 0.739 32.183 31.700 -0.427 0.000 0.876 148 A N 2.410 125.203 122.820 -0.045 0.000 2.456 148 A HA 0.304 4.624 4.320 -0.001 0.000 0.288 148 A C -0.638 176.850 177.584 -0.160 0.000 1.042 148 A CA -0.351 51.612 52.037 -0.124 0.000 0.738 148 A CB 0.342 19.247 19.000 -0.159 0.000 1.266 148 A HN 0.534 nan 8.150 nan 0.000 0.407 149 Y N 1.632 121.769 120.300 -0.271 0.000 2.397 149 Y HA 0.349 4.898 4.550 -0.001 0.000 0.292 149 Y C 0.305 175.989 175.900 -0.360 0.000 1.115 149 Y CA 1.630 59.575 58.100 -0.258 0.000 1.208 149 Y CB 0.506 38.855 38.460 -0.185 0.000 1.046 149 Y HN 0.729 nan 8.280 nan 0.000 0.552 150 D N -1.836 118.280 120.400 -0.474 0.000 2.663 150 D HA 0.212 4.851 4.640 -0.001 0.000 0.233 150 D C -2.100 173.800 176.300 -0.666 0.000 1.240 150 D CA -0.509 53.122 54.000 -0.616 0.000 0.774 150 D CB 0.689 41.263 40.800 -0.377 0.000 1.443 150 D HN -0.204 nan 8.370 nan 0.000 0.441 151 F N 2.813 122.487 119.950 -0.460 0.000 2.334 151 F HA 0.364 4.891 4.527 -0.001 0.000 0.367 151 F C -1.485 173.809 175.800 -0.844 0.000 1.115 151 F CA -2.109 55.387 58.000 -0.840 0.000 1.116 151 F CB 1.456 39.982 39.000 -0.790 0.000 1.230 151 F HN 0.216 nan 8.300 nan 0.000 0.484 152 P HA -0.162 nan 4.420 nan 0.000 0.218 152 P C 1.064 178.305 177.300 -0.099 0.000 1.148 152 P CA 1.526 64.475 63.100 -0.251 0.000 0.822 152 P CB -0.077 31.596 31.700 -0.045 0.000 0.784 153 W N -2.028 119.339 121.300 0.111 0.000 3.139 153 W HA 0.276 4.936 4.660 -0.001 0.000 0.260 153 W C 0.368 176.930 176.519 0.071 0.000 1.312 153 W CA 0.015 57.407 57.345 0.077 0.000 1.606 153 W CB -0.420 29.079 29.460 0.064 0.000 1.118 153 W HN -0.331 nan 8.180 nan 0.000 0.675 154 R N 1.854 122.269 120.500 -0.143 0.000 2.653 154 R HA 0.263 4.602 4.340 -0.001 0.000 0.269 154 R C -2.762 173.522 176.300 -0.026 0.000 1.603 154 R CA -1.858 54.233 56.100 -0.015 0.000 1.671 154 R CB -0.195 30.102 30.300 -0.005 0.000 1.300 154 R HN 0.010 nan 8.270 nan 0.000 0.668 155 P HA 0.188 nan 4.420 nan 0.000 0.272 155 P C 0.546 177.805 177.300 -0.068 0.000 1.230 155 P CA 0.535 63.590 63.100 -0.075 0.000 0.788 155 P CB 0.850 32.520 31.700 -0.050 0.000 0.949 159 P HA -0.073 nan 4.420 nan 0.000 0.225 159 P C 1.247 178.438 177.300 -0.182 0.000 1.156 159 P CA 1.032 63.960 63.100 -0.287 0.000 0.787 159 P CB 0.323 31.675 31.700 -0.579 0.000 0.802 160 A N 1.611 124.318 122.820 -0.189 0.000 1.869 160 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 160 A C 2.003 179.563 177.584 -0.040 0.000 1.203 160 A CA 2.463 54.463 52.037 -0.061 0.000 0.638 160 A CB -1.410 17.590 19.000 -0.001 0.000 0.831 160 A HN 0.110 nan 8.150 nan 0.000 0.450 161 D N -0.866 119.490 120.400 -0.073 0.000 2.224 161 D HA -0.034 4.606 4.640 -0.001 0.000 0.205 161 D C 1.936 178.163 176.300 -0.123 0.000 0.965 161 D CA 1.088 55.035 54.000 -0.089 0.000 0.852 161 D CB -0.199 40.550 40.800 -0.085 0.000 0.947 161 D HN 0.556 nan 8.370 nan 0.000 0.494 162 K N 0.311 120.650 120.400 -0.103 0.000 2.057 162 K HA -0.037 4.282 4.320 -0.001 0.000 0.206 162 K C 2.153 178.691 176.600 -0.103 0.000 1.050 162 K CA 0.481 56.709 56.287 -0.098 0.000 0.935 162 K CB -0.020 32.458 32.500 -0.037 0.000 0.715 162 K HN -0.056 nan 8.250 nan 0.000 0.439 163 V N 1.804 121.685 119.914 -0.054 0.000 2.287 163 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 163 V C 2.163 178.171 176.094 -0.142 0.000 1.053 163 V CA 1.723 64.007 62.300 -0.026 0.000 1.027 163 V CB -0.388 31.476 31.823 0.069 0.000 0.646 163 V HN 0.264 nan 8.190 nan 0.000 0.447 164 I N -0.375 120.080 120.570 -0.192 0.000 2.226 164 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 164 I C 2.632 178.549 176.117 -0.334 0.000 1.100 164 I CA 1.665 62.792 61.300 -0.287 0.000 1.374 164 I CB -0.310 37.563 38.000 -0.212 0.000 1.057 164 I HN 0.340 nan 8.210 nan 0.000 0.413 165 Q N 1.000 120.569 119.800 -0.385 0.000 2.050 165 Q HA -0.226 4.113 4.340 -0.001 0.000 0.202 165 Q C 2.079 177.546 176.000 -0.888 0.000 0.980 165 Q CA 1.812 57.215 55.803 -0.667 0.000 0.840 165 Q CB -0.496 27.832 28.738 -0.684 0.000 0.898 165 Q HN 0.393 nan 8.270 nan 0.000 0.424 166 L N 0.752 121.655 121.223 -0.534 0.000 2.042 166 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 166 L C 1.563 178.346 176.870 -0.145 0.000 1.076 166 L CA 1.973 56.667 54.840 -0.244 0.000 0.749 166 L CB -0.934 41.123 42.059 -0.003 0.000 0.893 166 L HN 0.261 nan 8.230 nan 0.000 0.432 167 N N -0.143 118.466 118.700 -0.151 0.000 2.223 167 N HA -0.204 4.535 4.740 -0.001 0.000 0.185 167 N C 1.821 177.236 175.510 -0.158 0.000 1.016 167 N CA 1.155 54.170 53.050 -0.057 0.000 0.863 167 N CB -0.236 38.212 38.487 -0.065 0.000 0.983 167 N HN 0.437 nan 8.380 nan 0.000 0.429 168 K N -0.349 119.878 120.400 -0.288 0.000 2.057 168 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 168 K C 1.640 178.124 176.600 -0.193 0.000 1.049 168 K CA 1.002 57.116 56.287 -0.289 0.000 0.931 168 K CB -0.055 32.220 32.500 -0.375 0.000 0.714 168 K HN 0.164 nan 8.250 nan 0.000 0.440 169 W N 1.058 122.161 121.300 -0.329 0.000 2.379 169 W HA -0.074 4.586 4.660 -0.000 0.000 0.307 169 W C 1.939 178.249 176.519 -0.349 0.000 1.200 169 W CA 0.505 57.511 57.345 -0.564 0.000 1.297 169 W CB -0.907 27.912 29.460 -1.068 0.000 1.140 169 W HN 0.066 nan 8.180 nan 0.000 0.507 170 I N 0.370 120.975 120.570 0.057 0.000 2.163 170 I HA -0.340 3.830 4.170 -0.001 0.000 0.243 170 I C 2.557 178.648 176.117 -0.044 0.000 1.085 170 I CA 1.704 63.041 61.300 0.063 0.000 1.347 170 I CB -0.693 37.339 38.000 0.054 0.000 1.044 170 I HN -0.104 nan 8.210 nan 0.000 0.408 171 K N 1.041 121.231 120.400 -0.349 0.000 2.057 171 K HA -0.230 4.090 4.320 -0.001 0.000 0.207 171 K C 2.022 178.472 176.600 -0.249 0.000 1.049 171 K CA 1.735 57.606 56.287 -0.693 0.000 0.931 171 K CB -0.016 31.898 32.500 -0.976 0.000 0.714 171 K HN 0.291 nan 8.250 nan 0.000 0.440 172 E N -0.743 119.387 120.200 -0.118 0.000 2.077 172 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 172 E C 1.822 178.458 176.600 0.059 0.000 0.989 172 E CA 1.386 57.771 56.400 -0.024 0.000 0.800 172 E CB -0.170 29.535 29.700 0.008 0.000 0.746 172 E HN 0.355 nan 8.360 nan 0.000 0.452 173 Y N 0.876 121.205 120.300 0.048 0.000 2.145 173 Y HA -0.219 4.330 4.550 -0.001 0.000 0.286 173 Y C 2.139 178.104 175.900 0.108 0.000 1.145 173 Y CA 1.522 59.700 58.100 0.129 0.000 1.148 173 Y CB -0.411 38.207 38.460 0.264 0.000 0.981 173 Y HN 0.014 nan 8.280 nan 0.000 0.507 174 A N 0.177 123.089 122.820 0.153 0.000 1.883 174 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 174 A C 1.902 179.501 177.584 0.026 0.000 1.186 174 A CA 2.108 54.243 52.037 0.162 0.000 0.624 174 A CB -0.907 18.273 19.000 0.300 0.000 0.822 174 A HN 0.540 nan 8.150 nan 0.000 0.444 175 D N -0.592 119.802 120.400 -0.010 0.000 2.097 175 D HA -0.128 4.512 4.640 -0.001 0.000 0.195 175 D C 1.884 178.156 176.300 -0.046 0.000 0.989 175 D CA 1.473 55.459 54.000 -0.023 0.000 0.827 175 D CB -0.270 40.508 40.800 -0.037 0.000 0.966 175 D HN 0.510 nan 8.370 nan 0.000 0.456 176 K N 0.083 120.436 120.400 -0.079 0.000 2.211 176 K HA -0.010 4.309 4.320 -0.001 0.000 0.203 176 K C 0.817 177.333 176.600 -0.140 0.000 1.050 176 K CA 0.740 56.970 56.287 -0.096 0.000 0.945 176 K CB 0.222 32.667 32.500 -0.092 0.000 0.732 176 K HN 0.040 nan 8.250 nan 0.000 0.451 177 N N -0.386 118.188 118.700 -0.211 0.000 2.204 177 N HA 0.042 4.781 4.740 -0.001 0.000 0.219 177 N C 0.017 175.477 175.510 -0.084 0.000 1.151 177 N CA 0.652 53.580 53.050 -0.204 0.000 0.867 177 N CB 1.454 39.688 38.487 -0.423 0.000 1.043 177 N HN 0.294 nan 8.380 nan 0.000 0.516 178 G N 1.557 110.331 108.800 -0.043 0.000 2.249 178 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.273 178 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.273 178 G C -0.086 174.831 174.900 0.027 0.000 1.036 178 G CA 0.285 45.385 45.100 -0.001 0.000 0.824 178 G HN 0.262 nan 8.290 nan 0.000 0.504 179 L N 0.048 121.303 121.223 0.053 0.000 2.343 179 L HA 0.516 4.856 4.340 -0.001 0.000 0.275 179 L C 0.912 177.866 176.870 0.139 0.000 1.056 179 L CA -0.925 53.979 54.840 0.107 0.000 0.804 179 L CB 1.463 43.640 42.059 0.197 0.000 1.203 179 L HN 0.068 nan 8.230 nan 0.000 0.440 180 T N 0.859 115.484 114.554 0.118 0.000 2.870 180 T HA 0.149 4.499 4.350 -0.001 0.000 0.300 180 T C -0.758 174.064 174.700 0.204 0.000 0.989 180 T CA 0.256 62.428 62.100 0.120 0.000 1.139 180 T CB 0.135 69.034 68.868 0.053 0.000 0.920 180 T HN 0.289 nan 8.240 nan 0.000 0.537 181 Y N 3.462 123.803 120.300 0.068 0.000 2.328 181 Y HA 0.508 5.057 4.550 -0.001 0.000 0.337 181 Y C -0.791 175.110 175.900 0.001 0.000 0.966 181 Y CA -1.094 57.050 58.100 0.072 0.000 1.136 181 Y CB 0.948 39.454 38.460 0.076 0.000 1.170 181 Y HN 0.361 nan 8.280 nan 0.000 0.470 182 V N 6.395 125.995 119.914 -0.525 0.000 2.334 182 V HA 0.120 4.239 4.120 -0.001 0.000 0.267 182 V C -0.393 175.214 176.094 -0.812 0.000 1.040 182 V CA -0.598 61.363 62.300 -0.565 0.000 0.866 182 V CB 0.932 32.396 31.823 -0.598 0.000 1.019 182 V HN 0.691 nan 8.190 nan 0.000 0.468 183 D N 4.177 124.303 120.400 -0.457 0.000 2.563 183 D HA 0.165 4.805 4.640 -0.001 0.000 0.222 183 D C 0.651 176.930 176.300 -0.035 0.000 1.145 183 D CA -0.177 53.682 54.000 -0.235 0.000 1.001 183 D CB 0.297 41.132 40.800 0.060 0.000 1.049 183 D HN 0.478 nan 8.370 nan 0.000 0.515 184 Y N 0.832 121.109 120.300 -0.039 0.000 2.200 184 Y HA -0.154 4.395 4.550 -0.001 0.000 0.290 184 Y C 2.425 178.334 175.900 0.016 0.000 1.137 184 Y CA 0.902 58.997 58.100 -0.008 0.000 1.163 184 Y CB -0.709 37.740 38.460 -0.017 0.000 0.988 184 Y HN 0.575 nan 8.280 nan 0.000 0.518 185 H N -0.096 119.058 119.070 0.139 0.000 2.289 185 H HA -0.148 4.407 4.556 -0.001 0.000 0.296 185 H C 2.068 177.430 175.328 0.057 0.000 1.091 185 H CA 2.061 58.160 56.048 0.084 0.000 1.274 185 H CB -0.074 29.738 29.762 0.084 0.000 1.364 185 H HN 0.255 nan 8.280 nan 0.000 0.490 186 S N 0.603 116.450 115.700 0.246 0.000 2.399 186 S HA 0.035 4.505 4.470 -0.001 0.000 0.231 186 S C 1.256 175.896 174.600 0.067 0.000 1.022 186 S CA 0.482 58.777 58.200 0.158 0.000 0.983 186 S CB -0.218 63.068 63.200 0.144 0.000 0.803 186 S HN 0.621 nan 8.310 nan 0.000 0.480 190 D N 0.552 120.878 120.400 -0.124 0.000 2.564 190 D HA 0.161 4.801 4.640 -0.001 0.000 0.273 190 D C 0.476 176.723 176.300 -0.088 0.000 1.192 190 D CA -0.463 53.474 54.000 -0.104 0.000 1.080 190 D CB 0.491 41.216 40.800 -0.124 0.000 1.160 190 D HN 0.668 nan 8.370 nan 0.000 0.607 191 E N -1.231 118.916 120.200 -0.089 0.000 2.265 191 E HA -0.145 4.204 4.350 -0.001 0.000 0.196 191 E C 1.279 177.832 176.600 -0.079 0.000 0.996 191 E CA 0.741 57.097 56.400 -0.074 0.000 0.832 191 E CB -0.160 29.495 29.700 -0.076 0.000 0.756 191 E HN 0.438 nan 8.360 nan 0.000 0.491 192 R N 0.146 120.571 120.500 -0.125 0.000 2.507 192 R HA 0.184 4.524 4.340 -0.001 0.000 0.298 192 R C -0.043 176.250 176.300 -0.011 0.000 0.999 192 R CA -0.189 55.840 56.100 -0.118 0.000 1.082 192 R CB -0.075 30.003 30.300 -0.369 0.000 1.246 192 R HN -0.118 nan 8.270 nan 0.000 0.553 193 N N 0.340 119.030 118.700 -0.017 0.000 2.735 193 N HA -0.140 4.600 4.740 -0.001 0.000 0.248 193 N C -0.239 175.271 175.510 -0.001 0.000 1.083 193 N CA 1.393 54.457 53.050 0.023 0.000 0.703 193 N CB -1.116 37.435 38.487 0.106 0.000 1.005 193 N HN 0.695 nan 8.380 nan 0.000 0.550 194 G N -0.757 108.008 108.800 -0.058 0.000 3.016 194 G HA2 0.759 4.719 3.960 -0.001 0.000 0.270 194 G HA3 0.759 4.719 3.960 -0.001 0.000 0.270 194 G C -0.272 174.551 174.900 -0.129 0.000 1.352 194 G CA -0.734 44.330 45.100 -0.061 0.000 1.060 194 G HN 0.102 nan 8.290 nan 0.000 0.538 195 L N 2.085 123.237 121.223 -0.117 0.000 2.289 195 L HA 0.363 4.703 4.340 -0.001 0.000 0.285 195 L C -1.754 175.047 176.870 -0.115 0.000 1.049 195 L CA -1.630 53.133 54.840 -0.130 0.000 0.804 195 L CB 2.069 44.052 42.059 -0.127 0.000 1.195 195 L HN 0.329 nan 8.230 nan 0.000 0.428 196 P HA 0.100 nan 4.420 nan 0.000 0.274 196 P C 0.228 177.479 177.300 -0.082 0.000 1.237 196 P CA -0.422 62.619 63.100 -0.099 0.000 0.793 196 P CB 1.070 32.714 31.700 -0.093 0.000 0.977 197 A N 2.623 125.402 122.820 -0.068 0.000 1.948 197 A HA -0.250 4.069 4.320 -0.001 0.000 0.220 197 A C 1.847 179.403 177.584 -0.048 0.000 1.177 197 A CA 2.099 54.106 52.037 -0.050 0.000 0.636 197 A CB -1.407 17.567 19.000 -0.042 0.000 0.815 197 A HN 0.768 nan 8.150 nan 0.000 0.449 198 N N 0.187 118.854 118.700 -0.054 0.000 2.331 198 N HA -0.065 4.674 4.740 -0.001 0.000 0.180 198 N C 1.388 176.857 175.510 -0.068 0.000 1.019 198 N CA 1.418 54.437 53.050 -0.052 0.000 0.881 198 N CB -0.410 38.048 38.487 -0.049 0.000 0.972 198 N HN 0.533 nan 8.380 nan 0.000 0.435 199 L N -0.934 120.236 121.223 -0.088 0.000 2.513 199 L HA 0.241 4.581 4.340 -0.001 0.000 0.222 199 L C 0.561 177.351 176.870 -0.134 0.000 1.096 199 L CA -0.019 54.746 54.840 -0.124 0.000 0.857 199 L CB 0.210 42.183 42.059 -0.144 0.000 1.026 199 L HN 0.073 nan 8.230 nan 0.000 0.469 200 S N -0.702 114.945 115.700 -0.088 0.000 2.562 200 S HA 0.193 4.663 4.470 -0.001 0.000 0.274 200 S C 0.252 174.844 174.600 -0.015 0.000 1.160 200 S CA -0.714 57.452 58.200 -0.056 0.000 0.933 200 S CB 1.981 65.142 63.200 -0.066 0.000 1.100 200 S HN 0.126 nan 8.310 nan 0.000 0.468 201 K N 2.124 122.538 120.400 0.024 0.000 2.044 201 K HA -0.054 4.265 4.320 -0.001 0.000 0.204 201 K C 0.956 177.596 176.600 0.066 0.000 1.049 201 K CA 2.116 58.427 56.287 0.040 0.000 0.945 201 K CB -0.203 32.329 32.500 0.054 0.000 0.724 201 K HN 0.771 nan 8.250 nan 0.000 0.440 202 D N -1.808 118.666 120.400 0.124 0.000 2.348 202 D HA 0.057 4.696 4.640 -0.001 0.000 0.211 202 D C 1.099 177.445 176.300 0.077 0.000 0.998 202 D CA 0.871 54.970 54.000 0.165 0.000 0.873 202 D CB 0.351 41.373 40.800 0.371 0.000 0.925 202 D HN 0.434 nan 8.370 nan 0.000 0.524 203 G N -0.991 107.829 108.800 0.034 0.000 2.176 203 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.232 203 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.232 203 G C 0.816 175.687 174.900 -0.049 0.000 0.986 203 G CA 0.334 45.418 45.100 -0.027 0.000 0.643 203 G HN 0.352 nan 8.290 nan 0.000 0.522 204 V N -0.287 119.618 119.914 -0.015 0.000 3.054 204 V HA 0.296 4.415 4.120 -0.001 0.000 0.227 204 V C 1.016 177.007 176.094 -0.172 0.000 1.252 204 V CA 1.059 63.312 62.300 -0.078 0.000 1.279 204 V CB -0.029 31.790 31.823 -0.007 0.000 1.118 204 V HN 0.424 nan 8.190 nan 0.000 0.504 205 H N 2.041 121.180 119.070 0.115 0.000 2.580 205 H HA 0.389 4.945 4.556 -0.001 0.000 0.322 205 H C -2.500 172.762 175.328 -0.110 0.000 1.082 205 H CA -1.869 54.195 56.048 0.025 0.000 1.383 205 H CB 0.532 30.349 29.762 0.091 0.000 1.450 205 H HN 0.280 nan 8.280 nan 0.000 0.505 206 P HA 0.019 nan 4.420 nan 0.000 0.274 206 P C 0.091 177.220 177.300 -0.285 0.000 1.231 206 P CA -0.542 62.291 63.100 -0.445 0.000 0.790 206 P CB 0.715 31.803 31.700 -1.019 0.000 0.951 207 T N -0.638 113.801 114.554 -0.192 0.000 2.770 207 T HA 0.116 4.466 4.350 -0.001 0.000 0.281 207 T C 1.169 175.860 174.700 -0.016 0.000 0.981 207 T CA -0.567 61.500 62.100 -0.055 0.000 0.955 207 T CB 0.059 68.896 68.868 -0.052 0.000 1.060 207 T HN 0.169 nan 8.240 nan 0.000 0.531 208 L N 0.330 121.588 121.223 0.060 0.000 2.079 208 L HA -0.008 4.332 4.340 -0.001 0.000 0.210 208 L C 2.635 179.508 176.870 0.006 0.000 1.081 208 L CA 1.983 56.872 54.840 0.081 0.000 0.752 208 L CB -1.216 40.864 42.059 0.034 0.000 0.896 208 L HN 0.951 nan 8.230 nan 0.000 0.433 209 E N -0.944 119.233 120.200 -0.038 0.000 2.085 209 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 209 E C 2.082 178.612 176.600 -0.115 0.000 0.994 209 E CA 1.177 57.541 56.400 -0.061 0.000 0.801 209 E CB -0.455 29.210 29.700 -0.058 0.000 0.743 209 E HN 0.637 nan 8.360 nan 0.000 0.453 210 G N -0.480 108.203 108.800 -0.196 0.000 2.418 210 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.217 210 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.217 210 G C 1.086 175.722 174.900 -0.440 0.000 1.158 210 G CA 0.853 45.755 45.100 -0.330 0.000 0.771 210 G HN 0.274 nan 8.290 nan 0.000 0.545 211 Y N 1.075 121.141 120.300 -0.391 0.000 2.293 211 Y HA 0.023 4.573 4.550 -0.001 0.000 0.291 211 Y C 2.783 178.472 175.900 -0.351 0.000 1.137 211 Y CA 1.035 58.765 58.100 -0.617 0.000 1.202 211 Y CB 0.135 38.179 38.460 -0.693 0.000 0.990 211 Y HN 0.032 nan 8.280 nan 0.000 0.537 212 K N 0.279 120.655 120.400 -0.041 0.000 2.155 212 K HA -0.032 4.288 4.320 -0.001 0.000 0.203 212 K C 1.005 177.609 176.600 0.007 0.000 1.052 212 K CA 0.536 56.829 56.287 0.010 0.000 0.948 212 K CB -0.528 31.979 32.500 0.012 0.000 0.728 212 K HN 0.295 nan 8.250 nan 0.000 0.448 216 K N 1.283 121.815 120.400 0.219 0.000 2.026 216 K HA -0.047 4.273 4.320 -0.001 0.000 0.208 216 K C 2.087 178.799 176.600 0.186 0.000 1.048 216 K CA 1.832 58.227 56.287 0.180 0.000 0.929 216 K CB -0.073 32.504 32.500 0.128 0.000 0.713 216 K HN 0.225 nan 8.250 nan 0.000 0.439 217 I N 0.203 120.903 120.570 0.217 0.000 2.202 217 I HA -0.228 3.942 4.170 -0.001 0.000 0.242 217 I C 2.341 178.566 176.117 0.179 0.000 1.091 217 I CA 0.716 62.130 61.300 0.190 0.000 1.368 217 I CB -0.181 37.952 38.000 0.223 0.000 1.058 217 I HN 0.038 nan 8.210 nan 0.000 0.410 218 V N 1.111 121.213 119.914 0.313 0.000 2.548 218 V HA -0.185 3.935 4.120 -0.001 0.000 0.249 218 V C 2.284 178.482 176.094 0.173 0.000 1.055 218 V CA 1.553 64.014 62.300 0.268 0.000 1.065 218 V CB -0.069 32.076 31.823 0.535 0.000 0.681 218 V HN 0.308 nan 8.190 nan 0.000 0.462 219 L N -0.273 121.068 121.223 0.196 0.000 2.093 219 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 219 L C 2.541 179.237 176.870 -0.290 0.000 1.085 219 L CA 2.144 56.970 54.840 -0.023 0.000 0.755 219 L CB -0.499 41.613 42.059 0.089 0.000 0.904 219 L HN 0.424 nan 8.230 nan 0.000 0.435 220 E N 0.094 120.275 120.200 -0.031 0.000 2.072 220 E HA -0.224 4.125 4.350 -0.001 0.000 0.191 220 E C 2.221 178.837 176.600 0.026 0.000 0.985 220 E CA 1.111 57.535 56.400 0.040 0.000 0.801 220 E CB 0.033 29.787 29.700 0.089 0.000 0.750 220 E HN 0.464 nan 8.360 nan 0.000 0.452 221 A N 0.772 123.596 122.820 0.007 0.000 1.898 221 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 221 A C 2.113 179.691 177.584 -0.009 0.000 1.181 221 A CA 1.108 53.145 52.037 0.001 0.000 0.620 221 A CB -0.530 18.452 19.000 -0.030 0.000 0.819 221 A HN 0.276 nan 8.150 nan 0.000 0.442 222 I N -0.967 119.572 120.570 -0.051 0.000 2.179 222 I HA -0.247 3.922 4.170 -0.001 0.000 0.242 222 I C 2.370 178.535 176.117 0.080 0.000 1.088 222 I CA 1.261 62.544 61.300 -0.030 0.000 1.357 222 I CB -0.488 37.485 38.000 -0.045 0.000 1.051 222 I HN 0.363 nan 8.210 nan 0.000 0.409 223 H N 1.099 120.232 119.070 0.105 0.000 2.421 223 H HA -0.109 4.447 4.556 -0.001 0.000 0.298 223 H C 2.139 177.506 175.328 0.063 0.000 1.087 223 H CA 1.128 57.228 56.048 0.088 0.000 1.330 223 H CB -0.316 29.500 29.762 0.089 0.000 1.388 223 H HN 0.330 nan 8.280 nan 0.000 0.526 224 K N -0.422 120.078 120.400 0.166 0.000 2.167 224 K HA -0.025 4.294 4.320 -0.001 0.000 0.203 224 K C 1.924 178.571 176.600 0.079 0.000 1.052 224 K CA 1.414 57.764 56.287 0.106 0.000 0.956 224 K CB 0.310 32.860 32.500 0.083 0.000 0.735 224 K HN 0.185 nan 8.250 nan 0.000 0.451 225 T N 0.308 114.903 114.554 0.069 0.000 2.939 225 T HA 0.047 4.397 4.350 -0.001 0.000 0.254 225 T C 1.052 175.784 174.700 0.052 0.000 1.041 225 T CA 0.310 62.438 62.100 0.048 0.000 1.142 225 T CB 0.259 69.140 68.868 0.022 0.000 0.874 225 T HN -0.145 nan 8.240 nan 0.000 0.452 226 V N 0.000 119.958 119.914 0.073 0.000 2.409 226 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 226 V CA 0.000 62.347 62.300 0.078 0.000 1.235 226 V CB 0.000 31.877 31.823 0.090 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556