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 1fcd_1_C DATA FIRST_RESID 1 DATA SEQUENCE EPTAEMLTNN CAGCHGTHGN SVGPASPSIA QMDPMVFVEV MEGFKSGEIA DATA SEQUENCE STIMGRIAKG YSTADFEKMA GYFKQQTYQP AKQSFDTALA DTGAKLHDKY DATA SEQUENCE CEKCHVEGGK PLADEEDYHI LAGQWTPYLQ YAMSDFREER RPMEKKMASK DATA SEQUENCE LRELLKAEGD AGLDALFAFY ASQQ 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.604 176.600 0.007 0.000 1.382 1 E CA 0.000 56.405 56.400 0.009 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 P HA 0.424 nan 4.420 nan 0.000 0.279 2 P C -0.801 176.495 177.300 -0.006 0.000 1.252 2 P CA -0.638 62.464 63.100 0.004 0.000 0.811 2 P CB 0.656 32.363 31.700 0.012 0.000 1.035 3 T N 0.604 115.152 114.554 -0.010 0.000 2.900 3 T HA 0.201 4.551 4.350 -0.001 0.000 0.307 3 T C 1.558 176.237 174.700 -0.035 0.000 1.065 3 T CA 0.301 62.393 62.100 -0.014 0.000 1.105 3 T CB 0.695 69.559 68.868 -0.007 0.000 0.979 3 T HN 0.467 nan 8.240 nan 0.000 0.544 4 A N 1.416 124.218 122.820 -0.029 0.000 1.917 4 A HA -0.176 4.143 4.320 -0.001 0.000 0.219 4 A C 2.175 179.666 177.584 -0.156 0.000 1.182 4 A CA 2.035 54.038 52.037 -0.056 0.000 0.633 4 A CB -0.707 18.302 19.000 0.015 0.000 0.819 4 A HN 0.964 nan 8.150 nan 0.000 0.448 5 E N -1.564 118.579 120.200 -0.095 0.000 2.204 5 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 5 E C 1.878 178.355 176.600 -0.204 0.000 0.989 5 E CA 1.181 57.450 56.400 -0.218 0.000 0.824 5 E CB -0.117 29.585 29.700 0.002 0.000 0.756 5 E HN 0.572 nan 8.360 nan 0.000 0.477 6 M N 0.230 119.766 119.600 -0.106 0.000 2.059 6 M HA -0.147 4.332 4.480 -0.001 0.000 0.259 6 M C 1.707 177.955 176.300 -0.087 0.000 1.072 6 M CA 1.342 56.600 55.300 -0.070 0.000 1.117 6 M CB -0.264 32.318 32.600 -0.029 0.000 1.320 6 M HN 0.127 nan 8.290 nan 0.000 0.408 7 L N -0.075 121.087 121.223 -0.102 0.000 2.127 7 L HA -0.141 4.199 4.340 -0.001 0.000 0.211 7 L C 2.483 179.263 176.870 -0.150 0.000 1.089 7 L CA 2.230 57.003 54.840 -0.112 0.000 0.757 7 L CB -2.021 39.925 42.059 -0.188 0.000 0.899 7 L HN 0.594 nan 8.230 nan 0.000 0.434 8 T N -5.243 109.139 114.554 -0.287 0.000 3.088 8 T HA -0.039 4.310 4.350 -0.001 0.000 0.259 8 T C 1.620 176.192 174.700 -0.214 0.000 1.122 8 T CA 0.754 62.651 62.100 -0.338 0.000 1.095 8 T CB -0.575 67.651 68.868 -1.069 0.000 0.930 8 T HN 0.337 nan 8.240 nan 0.000 0.508 9 N N 2.279 120.869 118.700 -0.183 0.000 2.036 9 N HA -0.118 4.621 4.740 -0.001 0.000 0.195 9 N C 1.436 176.943 175.510 -0.006 0.000 1.037 9 N CA 1.388 54.387 53.050 -0.086 0.000 0.855 9 N CB -0.283 38.169 38.487 -0.058 0.000 1.033 9 N HN 0.322 nan 8.380 nan 0.000 0.423 10 N N 0.245 118.959 118.700 0.023 0.000 2.635 10 N HA -0.045 4.695 4.740 -0.001 0.000 0.191 10 N C 0.568 176.137 175.510 0.099 0.000 1.155 10 N CA 0.573 53.662 53.050 0.064 0.000 0.927 10 N CB -0.262 38.286 38.487 0.101 0.000 0.976 10 N HN 0.462 nan 8.380 nan 0.000 0.448 11 C N -0.886 118.498 119.300 0.138 0.000 2.912 11 C HA 0.413 4.872 4.460 -0.001 0.000 0.274 11 C C 2.503 177.599 174.990 0.176 0.000 1.248 11 C CA -0.656 58.488 59.018 0.210 0.000 1.694 11 C CB -0.748 27.218 27.740 0.376 0.000 2.024 11 C HN 0.372 nan 8.230 nan 0.000 0.605 12 A N 1.887 124.782 122.820 0.125 0.000 2.024 12 A HA 0.104 4.424 4.320 -0.001 0.000 0.220 12 A C 2.317 179.914 177.584 0.022 0.000 1.164 12 A CA 1.953 54.044 52.037 0.090 0.000 0.643 12 A CB -1.063 17.960 19.000 0.038 0.000 0.806 12 A HN 0.546 nan 8.150 nan 0.000 0.451 13 G N -0.776 108.020 108.800 -0.007 0.000 2.491 13 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.218 13 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.218 13 G C 1.508 176.346 174.900 -0.104 0.000 1.180 13 G CA 1.568 46.640 45.100 -0.047 0.000 0.774 13 G HN 0.559 nan 8.290 nan 0.000 0.562 14 C N -0.837 118.345 119.300 -0.197 0.000 2.558 14 C HA 0.294 4.754 4.460 -0.001 0.000 0.288 14 C C 0.459 175.194 174.990 -0.426 0.000 1.338 14 C CA 0.010 58.818 59.018 -0.349 0.000 1.760 14 C CB -0.654 26.788 27.740 -0.496 0.000 2.159 14 C HN 0.618 nan 8.230 nan 0.000 0.518 15 H N -0.135 118.930 119.070 -0.009 0.000 2.348 15 H HA 0.541 5.097 4.556 -0.000 0.000 0.232 15 H C 0.593 175.945 175.328 0.040 0.000 1.419 15 H CA -0.396 55.649 56.048 -0.004 0.000 1.416 15 H CB -0.718 29.023 29.762 -0.035 0.000 1.510 15 H HN 0.361 nan 8.280 nan 0.000 0.507 16 G N 1.096 109.967 108.800 0.119 0.000 2.881 16 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.681 16 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.681 16 G C -0.037 174.928 174.900 0.108 0.000 1.567 16 G CA -0.359 44.803 45.100 0.105 0.000 1.013 16 G HN 0.652 nan 8.290 nan 0.000 0.580 17 T N 2.059 116.622 114.554 0.014 0.000 2.902 17 T HA 0.388 4.737 4.350 -0.001 0.000 0.301 17 T C 0.991 175.635 174.700 -0.093 0.000 1.012 17 T CA 1.109 63.138 62.100 -0.118 0.000 1.151 17 T CB 0.307 69.015 68.868 -0.267 0.000 0.946 17 T HN 1.319 nan 8.240 nan 0.000 0.542 18 H N 1.009 120.248 119.070 0.282 0.000 3.395 18 H HA -0.251 4.305 4.556 0.000 0.000 0.222 18 H C 1.559 177.254 175.328 0.612 0.000 1.099 18 H CA 1.554 57.849 56.048 0.412 0.000 1.182 18 H CB -1.677 28.233 29.762 0.246 0.000 1.188 18 H HN 1.288 nan 8.280 nan 0.000 0.317 19 G N -0.316 108.837 108.800 0.588 0.000 2.194 19 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.236 19 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.236 19 G C 0.047 175.058 174.900 0.186 0.000 0.987 19 G CA 0.144 45.437 45.100 0.322 0.000 0.635 19 G HN 0.559 nan 8.290 nan 0.000 0.520 20 N N 1.288 120.100 118.700 0.187 0.000 2.469 20 N HA 0.491 5.231 4.740 -0.001 0.000 0.239 20 N C -0.006 175.574 175.510 0.117 0.000 1.053 20 N CA 0.534 53.627 53.050 0.072 0.000 0.937 20 N CB 1.459 39.968 38.487 0.035 0.000 1.163 20 N HN 0.268 nan 8.380 nan 0.000 0.509 21 S N 1.955 117.757 115.700 0.170 0.000 2.548 21 S HA 0.295 4.765 4.470 -0.001 0.000 0.277 21 S C 0.534 175.342 174.600 0.347 0.000 1.315 21 S CA -0.802 57.529 58.200 0.218 0.000 1.050 21 S CB 0.382 63.720 63.200 0.230 0.000 0.918 21 S HN 0.186 nan 8.310 nan 0.000 0.497 22 V N 4.229 124.255 119.914 0.187 0.000 3.641 22 V HA 0.425 4.545 4.120 -0.001 0.000 0.286 22 V C 1.768 177.816 176.094 -0.077 0.000 1.027 22 V CA -0.074 62.342 62.300 0.194 0.000 1.032 22 V CB 0.042 31.904 31.823 0.065 0.000 1.238 22 V HN 1.070 nan 8.190 nan 0.000 0.439 23 G N 0.484 109.110 108.800 -0.290 0.000 2.744 23 G HA2 0.202 4.162 3.960 -0.001 0.000 0.257 23 G HA3 0.202 4.162 3.960 -0.001 0.000 0.257 23 G C -1.279 173.207 174.900 -0.691 0.000 1.244 23 G CA 0.081 44.597 45.100 -0.973 0.000 0.916 23 G HN 0.699 nan 8.290 nan 0.000 0.564 24 P HA 0.278 nan 4.420 nan 0.000 0.272 24 P C 0.545 177.371 177.300 -0.791 0.000 1.276 24 P CA 0.931 63.523 63.100 -0.847 0.000 0.871 24 P CB 1.216 32.679 31.700 -0.396 0.000 1.313 25 A N -0.882 121.595 122.820 -0.572 0.000 2.150 25 A HA 0.278 4.597 4.320 -0.001 0.000 0.191 25 A C 0.929 178.427 177.584 -0.144 0.000 1.591 25 A CA 0.168 52.036 52.037 -0.281 0.000 1.142 25 A CB -0.346 18.575 19.000 -0.131 0.000 1.326 25 A HN 0.042 nan 8.150 nan 0.000 0.470 26 S N 3.137 118.723 115.700 -0.189 0.000 2.558 26 S HA 0.288 4.757 4.470 -0.001 0.000 0.291 26 S C -2.401 172.184 174.600 -0.025 0.000 1.306 26 S CA -0.259 57.891 58.200 -0.083 0.000 1.056 26 S CB 0.209 63.342 63.200 -0.111 0.000 0.836 26 S HN 0.458 nan 8.310 nan 0.000 0.504 27 P HA 0.140 nan 4.420 nan 0.000 0.276 27 P C -0.806 176.507 177.300 0.022 0.000 1.230 27 P CA -0.345 62.608 63.100 -0.245 0.000 0.776 27 P CB 0.594 31.778 31.700 -0.860 0.000 0.888 28 S N 2.465 118.242 115.700 0.128 0.000 2.548 28 S HA 0.235 4.705 4.470 -0.001 0.000 0.277 28 S C 1.144 175.770 174.600 0.043 0.000 1.315 28 S CA -0.404 57.858 58.200 0.104 0.000 1.050 28 S CB -0.194 63.025 63.200 0.030 0.000 0.918 28 S HN 0.490 nan 8.310 nan 0.000 0.497 29 I N -0.713 119.806 120.570 -0.084 0.000 3.569 29 I HA 0.506 4.676 4.170 -0.001 0.000 0.334 29 I C 1.033 177.110 176.117 -0.067 0.000 1.570 29 I CA -0.661 60.532 61.300 -0.178 0.000 1.082 29 I CB -0.106 37.577 38.000 -0.529 0.000 1.323 29 I HN 0.557 nan 8.210 nan 0.000 0.489 30 A N 1.038 123.967 122.820 0.183 0.000 1.819 30 A HA 0.015 4.335 4.320 -0.001 0.000 0.215 30 A C 1.298 179.066 177.584 0.306 0.000 1.226 30 A CA 1.031 53.261 52.037 0.322 0.000 0.608 30 A CB -0.460 18.705 19.000 0.275 0.000 0.877 30 A HN 0.609 nan 8.150 nan 0.000 0.452 31 Q N 0.035 120.026 119.800 0.318 0.000 2.323 31 Q HA 0.476 4.816 4.340 -0.001 0.000 0.257 31 Q C -1.010 175.051 176.000 0.102 0.000 1.022 31 Q CA 0.250 56.178 55.803 0.208 0.000 0.919 31 Q CB 0.527 29.400 28.738 0.224 0.000 1.220 31 Q HN 0.520 nan 8.270 nan 0.000 0.427 32 M N 2.541 122.168 119.600 0.044 0.000 2.326 32 M HA 0.179 4.658 4.480 -0.001 0.000 0.292 32 M C -1.364 174.838 176.300 -0.163 0.000 1.081 32 M CA -0.860 54.387 55.300 -0.089 0.000 0.919 32 M CB 2.048 34.691 32.600 0.071 0.000 1.634 32 M HN 0.508 nan 8.290 nan 0.000 0.451 33 D N 6.126 126.256 120.400 -0.451 0.000 2.389 33 D HA 0.049 4.689 4.640 -0.001 0.000 0.263 33 D C -1.273 174.959 176.300 -0.114 0.000 1.255 33 D CA -0.759 53.037 54.000 -0.341 0.000 0.914 33 D CB 1.061 41.507 40.800 -0.590 0.000 1.116 33 D HN 0.253 nan 8.370 nan 0.000 0.502 34 P HA -0.223 nan 4.420 nan 0.000 0.222 34 P C 1.231 178.569 177.300 0.062 0.000 1.142 34 P CA 1.022 64.123 63.100 0.002 0.000 0.788 34 P CB 0.185 31.874 31.700 -0.019 0.000 0.767 35 M N -1.031 118.583 119.600 0.023 0.000 2.216 35 M HA -0.044 4.435 4.480 -0.001 0.000 0.264 35 M C 2.263 178.577 176.300 0.023 0.000 1.080 35 M CA 0.999 56.318 55.300 0.031 0.000 1.153 35 M CB -1.216 31.392 32.600 0.013 0.000 1.356 35 M HN -0.165 nan 8.290 nan 0.000 0.432 36 V N 0.298 120.189 119.914 -0.037 0.000 2.332 36 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 36 V C 2.226 178.311 176.094 -0.016 0.000 1.055 36 V CA 1.796 64.059 62.300 -0.063 0.000 1.038 36 V CB -0.809 30.859 31.823 -0.259 0.000 0.651 36 V HN 0.268 nan 8.190 nan 0.000 0.450 37 F N 0.621 120.494 119.950 -0.128 0.000 2.043 37 F HA -0.245 4.281 4.527 -0.001 0.000 0.297 37 F C 2.241 177.961 175.800 -0.133 0.000 1.121 37 F CA 2.363 60.295 58.000 -0.112 0.000 1.199 37 F CB -0.313 38.659 39.000 -0.048 0.000 0.968 37 F HN -0.014 nan 8.300 nan 0.000 0.478 38 V N -0.014 120.008 119.914 0.181 0.000 2.515 38 V HA -0.259 3.861 4.120 -0.001 0.000 0.250 38 V C 2.277 178.300 176.094 -0.117 0.000 1.058 38 V CA 2.035 64.361 62.300 0.043 0.000 1.064 38 V CB -0.726 31.203 31.823 0.176 0.000 0.675 38 V HN 0.406 nan 8.190 nan 0.000 0.461 39 E N 0.345 120.500 120.200 -0.076 0.000 2.017 39 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 39 E C 2.253 178.729 176.600 -0.207 0.000 0.997 39 E CA 1.915 58.260 56.400 -0.092 0.000 0.804 39 E CB -0.062 29.614 29.700 -0.040 0.000 0.757 39 E HN 0.404 nan 8.360 nan 0.000 0.448 40 V N 1.387 121.132 119.914 -0.281 0.000 2.220 40 V HA -0.336 3.784 4.120 -0.001 0.000 0.246 40 V C 2.598 178.327 176.094 -0.608 0.000 1.049 40 V CA 1.891 63.898 62.300 -0.488 0.000 1.003 40 V CB -0.538 30.993 31.823 -0.487 0.000 0.634 40 V HN 0.416 nan 8.190 nan 0.000 0.444 41 M N -0.422 118.811 119.600 -0.611 0.000 2.089 41 M HA -0.259 4.221 4.480 -0.001 0.000 0.257 41 M C 2.178 178.093 176.300 -0.642 0.000 1.071 41 M CA 2.043 56.932 55.300 -0.686 0.000 1.096 41 M CB -1.281 30.566 32.600 -1.255 0.000 1.330 41 M HN 0.472 nan 8.290 nan 0.000 0.403 42 E N -0.769 119.106 120.200 -0.543 0.000 2.285 42 E HA -0.021 4.329 4.350 -0.001 0.000 0.194 42 E C 1.954 178.513 176.600 -0.068 0.000 0.997 42 E CA 0.963 57.259 56.400 -0.174 0.000 0.845 42 E CB -0.182 29.503 29.700 -0.025 0.000 0.782 42 E HN 0.542 nan 8.360 nan 0.000 0.491 43 G N 0.024 108.731 108.800 -0.156 0.000 2.394 43 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.214 43 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.214 43 G C 1.139 176.019 174.900 -0.032 0.000 1.176 43 G CA 0.344 45.370 45.100 -0.122 0.000 0.786 43 G HN 0.201 nan 8.290 nan 0.000 0.533 44 F N 1.342 121.240 119.950 -0.086 0.000 2.095 44 F HA -0.018 4.509 4.527 -0.000 0.000 0.298 44 F C 2.562 178.355 175.800 -0.011 0.000 1.104 44 F CA 1.372 59.338 58.000 -0.057 0.000 1.232 44 F CB -0.557 38.389 39.000 -0.090 0.000 0.987 44 F HN 0.134 nan 8.300 nan 0.000 0.475 45 K N 0.328 120.853 120.400 0.208 0.000 2.032 45 K HA -0.186 4.133 4.320 -0.001 0.000 0.209 45 K C 2.169 178.847 176.600 0.130 0.000 1.048 45 K CA 1.958 58.356 56.287 0.186 0.000 0.927 45 K CB -0.217 32.434 32.500 0.251 0.000 0.712 45 K HN 0.324 nan 8.250 nan 0.000 0.441 46 S N -1.404 114.357 115.700 0.101 0.000 2.453 46 S HA 0.084 4.553 4.470 -0.001 0.000 0.231 46 S C 1.481 176.119 174.600 0.064 0.000 1.005 46 S CA 0.690 58.934 58.200 0.074 0.000 0.949 46 S CB 0.183 63.416 63.200 0.055 0.000 0.774 46 S HN 0.611 nan 8.310 nan 0.000 0.510 47 G N 1.149 109.997 108.800 0.080 0.000 2.194 47 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.236 47 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.236 47 G C 0.700 175.636 174.900 0.060 0.000 0.987 47 G CA 0.272 45.417 45.100 0.074 0.000 0.635 47 G HN 0.435 nan 8.290 nan 0.000 0.520 48 E N 0.086 120.311 120.200 0.042 0.000 2.208 48 E HA 0.083 4.433 4.350 -0.001 0.000 0.193 48 E C 1.407 178.016 176.600 0.015 0.000 0.988 48 E CA 0.650 57.064 56.400 0.023 0.000 0.828 48 E CB 0.169 29.874 29.700 0.009 0.000 0.763 48 E HN 0.693 nan 8.360 nan 0.000 0.478 49 I N 1.599 122.177 120.570 0.013 0.000 2.312 49 I HA 0.232 4.402 4.170 -0.001 0.000 0.290 49 I C 0.078 176.272 176.117 0.129 0.000 1.008 49 I CA -0.904 60.392 61.300 -0.007 0.000 1.226 49 I CB 1.391 39.260 38.000 -0.217 0.000 1.371 49 I HN -0.176 nan 8.210 nan 0.000 0.468 50 A N 5.696 128.563 122.820 0.078 0.000 2.491 50 A HA 0.423 4.743 4.320 -0.001 0.000 0.261 50 A C 0.427 178.090 177.584 0.133 0.000 1.101 50 A CA -0.066 52.019 52.037 0.079 0.000 0.772 50 A CB -0.111 18.899 19.000 0.017 0.000 1.043 50 A HN 0.781 nan 8.150 nan 0.000 0.501 51 S N 1.271 117.029 115.700 0.096 0.000 2.689 51 S HA 0.641 5.111 4.470 -0.001 0.000 0.306 51 S C 0.971 175.538 174.600 -0.055 0.000 1.104 51 S CA 0.026 58.226 58.200 -0.001 0.000 0.973 51 S CB 1.414 64.506 63.200 -0.179 0.000 1.121 51 S HN 0.976 nan 8.310 nan 0.000 0.523 52 T N -2.006 112.497 114.554 -0.085 0.000 3.031 52 T HA 0.300 4.650 4.350 -0.001 0.000 0.254 52 T C 1.125 175.767 174.700 -0.096 0.000 1.060 52 T CA 0.448 62.499 62.100 -0.081 0.000 1.135 52 T CB -0.358 68.464 68.868 -0.076 0.000 0.896 52 T HN 0.635 nan 8.240 nan 0.000 0.472 53 I N -1.669 118.816 120.570 -0.142 0.000 5.157 53 I HA 0.242 4.412 4.170 -0.001 0.000 0.350 53 I C 1.351 177.354 176.117 -0.190 0.000 1.233 53 I CA -0.045 61.173 61.300 -0.136 0.000 1.476 53 I CB 0.486 38.420 38.000 -0.109 0.000 1.619 53 I HN -0.062 nan 8.210 nan 0.000 0.557 54 M N 0.859 120.243 119.600 -0.360 0.000 2.213 54 M HA -0.044 4.436 4.480 -0.001 0.000 0.263 54 M C 2.150 178.253 176.300 -0.328 0.000 1.062 54 M CA 1.781 56.773 55.300 -0.515 0.000 1.105 54 M CB -1.680 30.118 32.600 -1.337 0.000 1.385 54 M HN 0.399 nan 8.290 nan 0.000 0.417 55 G N 0.011 108.685 108.800 -0.210 0.000 2.450 55 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.220 55 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.220 55 G C 1.857 176.756 174.900 -0.001 0.000 1.130 55 G CA 0.463 45.556 45.100 -0.013 0.000 0.760 55 G HN 0.413 nan 8.290 nan 0.000 0.557 56 R N -0.236 120.240 120.500 -0.040 0.000 2.062 56 R HA 0.036 4.376 4.340 -0.001 0.000 0.229 56 R C 2.545 178.830 176.300 -0.025 0.000 1.128 56 R CA 0.963 57.044 56.100 -0.031 0.000 0.960 56 R CB -0.405 29.868 30.300 -0.045 0.000 0.855 56 R HN 0.267 nan 8.270 nan 0.000 0.432 57 I N 1.213 121.771 120.570 -0.020 0.000 2.099 57 I HA -0.257 3.913 4.170 -0.001 0.000 0.239 57 I C 2.627 178.814 176.117 0.116 0.000 1.066 57 I CA 1.647 62.968 61.300 0.035 0.000 1.324 57 I CB -1.508 36.532 38.000 0.066 0.000 1.037 57 I HN 0.150 nan 8.210 nan 0.000 0.401 58 A N 0.700 123.633 122.820 0.190 0.000 1.908 58 A HA -0.258 4.061 4.320 -0.001 0.000 0.218 58 A C 2.380 180.174 177.584 0.350 0.000 1.181 58 A CA 1.924 54.197 52.037 0.393 0.000 0.627 58 A CB -0.718 18.474 19.000 0.319 0.000 0.818 58 A HN 0.426 nan 8.150 nan 0.000 0.445 59 K N -0.443 120.058 120.400 0.168 0.000 2.442 59 K HA -0.100 4.220 4.320 -0.001 0.000 0.199 59 K C 1.348 177.948 176.600 0.000 0.000 1.044 59 K CA 1.024 57.372 56.287 0.101 0.000 0.941 59 K CB -0.366 32.166 32.500 0.053 0.000 0.759 59 K HN 0.428 nan 8.250 nan 0.000 0.472 60 G N -0.568 108.153 108.800 -0.131 0.000 3.189 60 G HA2 0.062 4.022 3.960 -0.001 0.000 0.225 60 G HA3 0.062 4.022 3.960 -0.001 0.000 0.225 60 G C -0.555 174.088 174.900 -0.429 0.000 1.159 60 G CA -0.164 44.749 45.100 -0.311 0.000 0.763 60 G HN 0.072 nan 8.290 nan 0.000 0.549 61 Y N -0.465 119.809 120.300 -0.044 0.000 2.633 61 Y HA 0.734 5.283 4.550 -0.001 0.000 0.339 61 Y C 0.286 175.930 175.900 -0.428 0.000 1.045 61 Y CA -1.389 56.574 58.100 -0.229 0.000 1.098 61 Y CB 1.978 40.292 38.460 -0.243 0.000 1.296 61 Y HN -0.065 nan 8.280 nan 0.000 0.494 62 S N -0.961 114.486 115.700 -0.422 0.000 2.627 62 S HA 0.282 4.751 4.470 -0.001 0.000 0.283 62 S C 0.516 174.804 174.600 -0.521 0.000 1.127 62 S CA -0.577 57.387 58.200 -0.393 0.000 0.863 62 S CB 1.706 64.830 63.200 -0.127 0.000 1.121 62 S HN 0.728 nan 8.310 nan 0.000 0.479 63 T N 2.498 116.970 114.554 -0.137 0.000 2.602 63 T HA -0.314 4.036 4.350 -0.001 0.000 0.264 63 T C 2.008 176.751 174.700 0.072 0.000 1.085 63 T CA 2.258 64.441 62.100 0.138 0.000 1.164 63 T CB -0.801 68.171 68.868 0.173 0.000 0.860 63 T HN 0.794 nan 8.240 nan 0.000 0.442 64 A N 1.867 124.694 122.820 0.012 0.000 1.986 64 A HA -0.216 4.104 4.320 -0.001 0.000 0.220 64 A C 2.129 179.711 177.584 -0.003 0.000 1.171 64 A CA 2.031 54.079 52.037 0.018 0.000 0.640 64 A CB -0.653 18.349 19.000 0.004 0.000 0.811 64 A HN 0.578 nan 8.150 nan 0.000 0.451 65 D N -1.013 119.332 120.400 -0.092 0.000 2.149 65 D HA -0.084 4.555 4.640 -0.001 0.000 0.201 65 D C 1.476 177.772 176.300 -0.008 0.000 0.972 65 D CA 0.985 54.920 54.000 -0.108 0.000 0.835 65 D CB -0.301 40.391 40.800 -0.180 0.000 0.966 65 D HN 0.463 nan 8.370 nan 0.000 0.476 66 F N 1.861 121.892 119.950 0.135 0.000 2.234 66 F HA -0.064 4.463 4.527 -0.001 0.000 0.299 66 F C 2.456 178.362 175.800 0.178 0.000 1.087 66 F CA 0.555 58.699 58.000 0.240 0.000 1.340 66 F CB -0.430 38.721 39.000 0.251 0.000 1.031 66 F HN -0.153 nan 8.300 nan 0.000 0.500 67 E N 0.661 121.010 120.200 0.249 0.000 2.046 67 E HA -0.122 4.228 4.350 -0.001 0.000 0.190 67 E C 2.158 178.790 176.600 0.053 0.000 0.982 67 E CA 0.822 57.301 56.400 0.133 0.000 0.800 67 E CB -0.388 29.369 29.700 0.096 0.000 0.756 67 E HN 0.371 nan 8.360 nan 0.000 0.449 68 K N 0.335 120.758 120.400 0.038 0.000 2.044 68 K HA -0.100 4.220 4.320 -0.001 0.000 0.210 68 K C 2.314 178.908 176.600 -0.010 0.000 1.049 68 K CA 1.464 57.754 56.287 0.005 0.000 0.927 68 K CB -0.231 32.264 32.500 -0.008 0.000 0.713 68 K HN 0.116 nan 8.250 nan 0.000 0.443 69 M N 0.169 119.774 119.600 0.007 0.000 2.117 69 M HA -0.139 4.341 4.480 -0.001 0.000 0.262 69 M C 2.397 178.567 176.300 -0.216 0.000 1.065 69 M CA 1.516 56.807 55.300 -0.016 0.000 1.114 69 M CB -0.260 32.454 32.600 0.190 0.000 1.361 69 M HN 0.230 nan 8.290 nan 0.000 0.408 70 A N 0.124 122.711 122.820 -0.389 0.000 1.968 70 A HA 0.046 4.365 4.320 -0.001 0.000 0.217 70 A C 2.275 179.714 177.584 -0.242 0.000 1.169 70 A CA 1.528 53.190 52.037 -0.624 0.000 0.638 70 A CB -1.290 17.472 19.000 -0.398 0.000 0.812 70 A HN 0.533 nan 8.150 nan 0.000 0.446 71 G N -1.118 107.604 108.800 -0.130 0.000 2.446 71 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.217 71 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.217 71 G C 1.549 176.374 174.900 -0.125 0.000 1.168 71 G CA 1.358 46.405 45.100 -0.089 0.000 0.771 71 G HN 0.585 nan 8.290 nan 0.000 0.551 72 Y N 0.563 120.722 120.300 -0.235 0.000 2.114 72 Y HA -0.033 4.517 4.550 -0.001 0.000 0.284 72 Y C 2.399 178.062 175.900 -0.395 0.000 1.143 72 Y CA 1.569 59.470 58.100 -0.331 0.000 1.135 72 Y CB -0.367 37.814 38.460 -0.465 0.000 0.980 72 Y HN 0.146 nan 8.280 nan 0.000 0.499 73 F N 0.546 120.478 119.950 -0.030 0.000 2.234 73 F HA -0.056 4.471 4.527 -0.001 0.000 0.299 73 F C 2.324 178.039 175.800 -0.140 0.000 1.087 73 F CA 1.532 59.499 58.000 -0.055 0.000 1.340 73 F CB -0.596 38.366 39.000 -0.064 0.000 1.031 73 F HN -0.011 nan 8.300 nan 0.000 0.500 74 K N 0.492 120.880 120.400 -0.020 0.000 2.113 74 K HA -0.228 4.092 4.320 -0.001 0.000 0.208 74 K C 1.826 178.397 176.600 -0.049 0.000 1.047 74 K CA 1.311 57.588 56.287 -0.017 0.000 0.928 74 K CB -0.391 32.087 32.500 -0.037 0.000 0.716 74 K HN 0.038 nan 8.250 nan 0.000 0.446 75 Q N 0.222 119.929 119.800 -0.154 0.000 2.466 75 Q HA 0.098 4.438 4.340 -0.001 0.000 0.210 75 Q C -0.401 175.493 176.000 -0.176 0.000 0.961 75 Q CA 0.444 56.147 55.803 -0.167 0.000 0.953 75 Q CB 0.114 28.717 28.738 -0.225 0.000 1.011 75 Q HN 0.272 nan 8.270 nan 0.000 0.516 76 Q N -0.915 118.806 119.800 -0.131 0.000 2.212 76 Q HA 0.374 4.714 4.340 -0.001 0.000 0.238 76 Q C -0.624 175.374 176.000 -0.003 0.000 0.955 76 Q CA -0.177 55.560 55.803 -0.111 0.000 0.906 76 Q CB 1.536 30.265 28.738 -0.014 0.000 1.215 76 Q HN 0.133 nan 8.270 nan 0.000 0.478 77 T N -0.326 114.226 114.554 -0.003 0.000 2.795 77 T HA 0.405 4.755 4.350 -0.001 0.000 0.282 77 T C -0.961 173.814 174.700 0.125 0.000 0.980 77 T CA -0.553 61.584 62.100 0.062 0.000 1.012 77 T CB 0.164 69.045 68.868 0.022 0.000 0.936 77 T HN 0.461 nan 8.240 nan 0.000 0.457 78 Y N 3.687 124.016 120.300 0.048 0.000 2.379 78 Y HA 0.388 4.939 4.550 0.001 0.000 0.337 78 Y C 0.217 176.138 175.900 0.036 0.000 1.238 78 Y CA -0.023 58.111 58.100 0.056 0.000 1.405 78 Y CB 0.747 39.241 38.460 0.057 0.000 1.310 78 Y HN 0.704 nan 8.280 nan 0.000 0.569 79 Q N 6.513 126.027 119.800 -0.476 0.000 2.292 79 Q HA 0.351 4.690 4.340 -0.001 0.000 0.270 79 Q C -2.672 173.044 176.000 -0.472 0.000 1.024 79 Q CA -2.366 53.278 55.803 -0.265 0.000 0.768 79 Q CB 1.939 30.580 28.738 -0.161 0.000 1.250 79 Q HN 0.487 nan 8.270 nan 0.000 0.447 80 P HA 0.013 nan 4.420 nan 0.000 0.268 80 P C -0.968 176.174 177.300 -0.263 0.000 1.204 80 P CA -0.017 63.017 63.100 -0.110 0.000 0.768 80 P CB 0.579 32.282 31.700 0.005 0.000 0.842 81 A N 4.163 126.715 122.820 -0.447 0.000 2.476 81 A HA 0.071 4.390 4.320 -0.001 0.000 0.275 81 A C 0.475 177.732 177.584 -0.545 0.000 1.133 81 A CA -0.001 51.578 52.037 -0.763 0.000 0.797 81 A CB -0.490 17.427 19.000 -1.805 0.000 1.081 81 A HN 0.308 nan 8.150 nan 0.000 0.510 82 K N 2.847 123.088 120.400 -0.265 0.000 2.349 82 K HA 0.168 4.487 4.320 -0.001 0.000 0.289 82 K C 0.303 176.874 176.600 -0.048 0.000 1.064 82 K CA 0.260 56.489 56.287 -0.096 0.000 0.947 82 K CB 0.483 32.981 32.500 -0.004 0.000 1.007 82 K HN 1.015 nan 8.250 nan 0.000 0.478 83 Q N 0.261 120.051 119.800 -0.017 0.000 2.707 83 Q HA 0.385 4.725 4.340 -0.001 0.000 0.307 83 Q C -1.194 174.863 176.000 0.094 0.000 0.934 83 Q CA -1.005 54.852 55.803 0.089 0.000 0.753 83 Q CB 0.955 29.748 28.738 0.092 0.000 1.478 83 Q HN 0.363 nan 8.270 nan 0.000 0.458 84 S N 0.776 116.524 115.700 0.079 0.000 2.438 84 S HA 0.656 5.125 4.470 -0.001 0.000 0.293 84 S C -0.329 174.288 174.600 0.029 0.000 1.141 84 S CA -0.747 57.439 58.200 -0.023 0.000 1.080 84 S CB -0.187 62.983 63.200 -0.051 0.000 0.978 84 S HN 0.478 nan 8.310 nan 0.000 0.479 85 F N -0.176 119.796 119.950 0.037 0.000 2.461 85 F HA 0.735 5.262 4.527 -0.000 0.000 0.332 85 F C -0.086 175.745 175.800 0.051 0.000 1.073 85 F CA -1.475 56.554 58.000 0.048 0.000 1.017 85 F CB 0.390 39.409 39.000 0.031 0.000 1.301 85 F HN 0.389 nan 8.300 nan 0.000 0.492 86 D N 0.632 121.207 120.400 0.291 0.000 2.274 86 D HA 0.183 4.823 4.640 -0.001 0.000 0.239 86 D C 0.965 177.449 176.300 0.307 0.000 1.104 86 D CA 0.007 54.104 54.000 0.162 0.000 0.840 86 D CB 1.922 42.814 40.800 0.153 0.000 1.100 86 D HN 0.751 nan 8.370 nan 0.000 0.477 87 T N 1.713 116.361 114.554 0.157 0.000 2.643 87 T HA -0.131 4.219 4.350 -0.001 0.000 0.264 87 T C 1.944 176.753 174.700 0.182 0.000 1.045 87 T CA 1.115 63.365 62.100 0.250 0.000 1.155 87 T CB -0.431 68.505 68.868 0.114 0.000 0.863 87 T HN 0.374 nan 8.240 nan 0.000 0.420 88 A N 0.891 123.777 122.820 0.110 0.000 2.032 88 A HA 0.057 4.376 4.320 -0.001 0.000 0.221 88 A C 2.221 179.855 177.584 0.083 0.000 1.165 88 A CA 1.369 53.455 52.037 0.081 0.000 0.645 88 A CB -0.785 18.249 19.000 0.057 0.000 0.807 88 A HN 0.464 nan 8.150 nan 0.000 0.453 89 L N -1.942 119.348 121.223 0.112 0.000 2.515 89 L HA 0.257 4.596 4.340 -0.001 0.000 0.223 89 L C 2.694 179.638 176.870 0.124 0.000 1.079 89 L CA 0.983 55.885 54.840 0.104 0.000 0.857 89 L CB -0.277 41.849 42.059 0.113 0.000 1.050 89 L HN 0.306 nan 8.230 nan 0.000 0.476 90 A N 0.890 123.818 122.820 0.181 0.000 1.892 90 A HA -0.331 3.989 4.320 -0.001 0.000 0.218 90 A C 1.824 179.484 177.584 0.126 0.000 1.188 90 A CA 2.414 54.546 52.037 0.158 0.000 0.631 90 A CB -0.978 18.107 19.000 0.141 0.000 0.822 90 A HN 0.626 nan 8.150 nan 0.000 0.447 91 D N -0.818 119.634 120.400 0.085 0.000 2.095 91 D HA -0.171 4.469 4.640 -0.001 0.000 0.192 91 D C 1.621 177.902 176.300 -0.032 0.000 0.990 91 D CA 2.000 56.019 54.000 0.031 0.000 0.836 91 D CB -1.239 39.581 40.800 0.034 0.000 0.979 91 D HN 0.304 nan 8.370 nan 0.000 0.447 92 T N -0.397 114.146 114.554 -0.019 0.000 2.760 92 T HA -0.135 4.215 4.350 -0.001 0.000 0.269 92 T C 2.071 176.711 174.700 -0.101 0.000 1.047 92 T CA 1.433 63.506 62.100 -0.045 0.000 1.139 92 T CB -1.095 67.766 68.868 -0.011 0.000 0.855 92 T HN 0.474 nan 8.240 nan 0.000 0.471 93 G N 1.358 110.096 108.800 -0.103 0.000 2.446 93 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.217 93 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.217 93 G C 1.863 176.386 174.900 -0.628 0.000 1.168 93 G CA 0.948 45.931 45.100 -0.195 0.000 0.771 93 G HN 0.611 nan 8.290 nan 0.000 0.551 94 A N 1.008 123.298 122.820 -0.882 0.000 1.892 94 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 94 A C 2.316 179.583 177.584 -0.528 0.000 1.188 94 A CA 2.238 53.586 52.037 -1.147 0.000 0.631 94 A CB -0.454 18.225 19.000 -0.534 0.000 0.822 94 A HN 0.427 nan 8.150 nan 0.000 0.447 95 K N -0.823 119.395 120.400 -0.303 0.000 1.978 95 K HA -0.139 4.180 4.320 -0.001 0.000 0.214 95 K C 1.787 178.304 176.600 -0.138 0.000 1.049 95 K CA 1.513 57.695 56.287 -0.175 0.000 0.939 95 K CB -0.539 31.894 32.500 -0.111 0.000 0.721 95 K HN 0.282 nan 8.250 nan 0.000 0.441 96 L N 0.912 122.093 121.223 -0.071 0.000 2.081 96 L HA -0.215 4.124 4.340 -0.001 0.000 0.212 96 L C 2.491 179.449 176.870 0.148 0.000 1.080 96 L CA 1.854 56.761 54.840 0.111 0.000 0.754 96 L CB -1.178 40.935 42.059 0.091 0.000 0.893 96 L HN 0.327 nan 8.230 nan 0.000 0.433 97 H N -0.118 118.867 119.070 -0.142 0.000 2.319 97 H HA -0.157 4.398 4.556 -0.000 0.000 0.299 97 H C 1.928 177.239 175.328 -0.029 0.000 1.092 97 H CA 2.038 58.035 56.048 -0.086 0.000 1.302 97 H CB -0.127 29.444 29.762 -0.319 0.000 1.373 97 H HN 0.362 nan 8.280 nan 0.000 0.497 98 D N 0.168 120.401 120.400 -0.279 0.000 2.078 98 D HA -0.160 4.479 4.640 -0.001 0.000 0.193 98 D C 2.066 178.220 176.300 -0.243 0.000 0.990 98 D CA 1.368 55.187 54.000 -0.301 0.000 0.827 98 D CB -0.197 40.476 40.800 -0.212 0.000 0.975 98 D HN 0.382 nan 8.370 nan 0.000 0.451 99 K N -0.592 119.653 120.400 -0.257 0.000 2.280 99 K HA -0.168 4.151 4.320 -0.001 0.000 0.202 99 K C 1.187 177.469 176.600 -0.530 0.000 1.047 99 K CA 1.245 57.263 56.287 -0.447 0.000 0.942 99 K CB 0.137 32.252 32.500 -0.641 0.000 0.739 99 K HN 0.230 nan 8.250 nan 0.000 0.457 100 Y N -2.820 117.445 120.300 -0.058 0.000 2.494 100 Y HA 0.114 4.664 4.550 -0.001 0.000 0.271 100 Y C 1.794 177.706 175.900 0.020 0.000 1.113 100 Y CA -0.465 57.624 58.100 -0.019 0.000 1.240 100 Y CB 0.597 39.053 38.460 -0.007 0.000 1.268 100 Y HN 0.072 nan 8.280 nan 0.000 0.510 101 C N -1.023 118.389 119.300 0.188 0.000 2.800 101 C HA 0.113 4.573 4.460 -0.001 0.000 0.379 101 C C 2.228 177.325 174.990 0.179 0.000 1.304 101 C CA -0.226 58.960 59.018 0.281 0.000 1.960 101 C CB 0.219 28.284 27.740 0.542 0.000 2.599 101 C HN 0.340 nan 8.230 nan 0.000 0.578 102 E N 2.110 122.208 120.200 -0.171 0.000 2.301 102 E HA -0.266 4.083 4.350 -0.001 0.000 0.202 102 E C 1.976 178.553 176.600 -0.038 0.000 1.017 102 E CA 1.047 57.310 56.400 -0.228 0.000 0.831 102 E CB -0.305 29.186 29.700 -0.348 0.000 0.742 102 E HN 0.651 nan 8.360 nan 0.000 0.491 103 K N -0.254 120.139 120.400 -0.012 0.000 2.044 103 K HA -0.186 4.134 4.320 -0.001 0.000 0.210 103 K C 1.786 178.387 176.600 0.001 0.000 1.049 103 K CA 1.998 58.283 56.287 -0.004 0.000 0.927 103 K CB 0.039 32.543 32.500 0.007 0.000 0.713 103 K HN 0.212 nan 8.250 nan 0.000 0.443 104 C N -1.398 117.903 119.300 0.002 0.000 2.937 104 C HA 0.222 4.681 4.460 -0.001 0.000 0.426 104 C C 0.573 175.440 174.990 -0.205 0.000 1.321 104 C CA -0.661 58.303 59.018 -0.090 0.000 2.082 104 C CB -0.324 27.337 27.740 -0.132 0.000 2.834 104 C HN 0.354 nan 8.230 nan 0.000 0.593 105 H N 3.057 122.255 119.070 0.213 0.000 2.982 105 H HA 0.219 4.775 4.556 -0.001 0.000 0.261 105 H C 0.398 175.935 175.328 0.347 0.000 1.603 105 H CA 0.348 56.586 56.048 0.317 0.000 1.398 105 H CB 0.176 30.204 29.762 0.443 0.000 1.693 105 H HN 0.349 nan 8.280 nan 0.000 0.535 106 V N 1.385 121.411 119.914 0.187 0.000 2.969 106 V HA -0.191 3.929 4.120 -0.001 0.000 0.276 106 V C 0.829 177.043 176.094 0.199 0.000 0.993 106 V CA 0.677 63.064 62.300 0.145 0.000 1.180 106 V CB -0.913 30.948 31.823 0.064 0.000 0.804 106 V HN 1.013 nan 8.190 nan 0.000 0.445 107 E N 3.432 123.766 120.200 0.223 0.000 2.320 107 E HA -0.208 4.142 4.350 -0.001 0.000 0.234 107 E C 1.053 177.843 176.600 0.316 0.000 1.183 107 E CA 0.811 57.343 56.400 0.220 0.000 0.713 107 E CB -1.367 28.391 29.700 0.098 0.000 1.226 107 E HN 2.484 nan 8.360 nan 0.000 0.382 108 G N -1.119 108.046 108.800 0.609 0.000 2.132 108 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.234 108 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.234 108 G C 0.896 175.941 174.900 0.242 0.000 0.989 108 G CA 0.656 45.980 45.100 0.373 0.000 0.676 108 G HN 1.604 nan 8.290 nan 0.000 0.522 109 G N -0.672 108.350 108.800 0.371 0.000 2.203 109 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.263 109 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.263 109 G C 0.483 175.480 174.900 0.163 0.000 1.012 109 G CA 1.375 46.670 45.100 0.324 0.000 0.749 109 G HN 1.031 nan 8.290 nan 0.000 0.512 110 K N 0.803 121.262 120.400 0.098 0.000 2.276 110 K HA 0.291 4.611 4.320 -0.001 0.000 0.259 110 K C -1.991 174.603 176.600 -0.010 0.000 1.001 110 K CA -1.031 55.253 56.287 -0.005 0.000 0.927 110 K CB 0.631 33.121 32.500 -0.017 0.000 0.969 110 K HN 0.057 nan 8.250 nan 0.000 0.490 111 P HA 0.033 nan 4.420 nan 0.000 0.264 111 P C -0.988 176.197 177.300 -0.193 0.000 1.537 111 P CA -0.068 63.054 63.100 0.035 0.000 1.189 111 P CB 0.049 31.713 31.700 -0.061 0.000 1.687 112 L N 3.135 124.039 121.223 -0.532 0.000 2.315 112 L HA 0.258 4.598 4.340 -0.001 0.000 0.283 112 L C 1.445 177.799 176.870 -0.859 0.000 1.089 112 L CA -0.015 54.496 54.840 -0.548 0.000 0.833 112 L CB 0.607 42.398 42.059 -0.448 0.000 1.170 112 L HN 0.285 nan 8.230 nan 0.000 0.442 113 A N 2.339 124.920 122.820 -0.399 0.000 2.604 113 A HA 0.011 4.331 4.320 -0.001 0.000 0.248 113 A C 0.632 178.102 177.584 -0.190 0.000 1.466 113 A CA -0.150 51.750 52.037 -0.229 0.000 1.222 113 A CB -0.823 18.147 19.000 -0.050 0.000 0.945 113 A HN 0.673 nan 8.150 nan 0.000 0.600 114 D N 1.424 121.639 120.400 -0.308 0.000 2.551 114 D HA 0.112 4.752 4.640 -0.001 0.000 0.223 114 D C 0.744 176.995 176.300 -0.082 0.000 1.144 114 D CA 0.229 54.126 54.000 -0.171 0.000 1.025 114 D CB -0.155 40.529 40.800 -0.193 0.000 1.085 114 D HN 0.627 nan 8.370 nan 0.000 0.506 115 E N 0.722 120.902 120.200 -0.034 0.000 4.109 115 E HA -0.332 4.017 4.350 -0.001 0.000 0.206 115 E C 0.009 176.651 176.600 0.071 0.000 1.281 115 E CA 1.713 58.121 56.400 0.014 0.000 2.179 115 E CB -0.431 29.271 29.700 0.004 0.000 1.884 115 E HN 0.434 nan 8.360 nan 0.000 0.280 116 E N 0.323 120.572 120.200 0.082 0.000 2.433 116 E HA 0.229 4.579 4.350 -0.001 0.000 0.273 116 E C -1.795 174.903 176.600 0.164 0.000 0.950 116 E CA 0.099 56.571 56.400 0.121 0.000 0.796 116 E CB 1.308 31.046 29.700 0.064 0.000 1.330 116 E HN 0.415 nan 8.360 nan 0.000 0.455 117 D N 1.084 121.573 120.400 0.149 0.000 5.198 117 D HA -0.253 4.387 4.640 -0.001 0.000 0.241 117 D C -1.040 175.393 176.300 0.223 0.000 1.233 117 D CA 0.777 54.841 54.000 0.107 0.000 1.361 117 D CB -1.244 39.597 40.800 0.069 0.000 0.741 117 D HN 0.405 nan 8.370 nan 0.000 0.388 118 Y N -1.731 118.472 120.300 -0.161 0.000 2.522 118 Y HA 0.516 5.066 4.550 -0.001 0.000 0.326 118 Y C -1.670 174.040 175.900 -0.317 0.000 1.198 118 Y CA -1.208 56.802 58.100 -0.150 0.000 1.112 118 Y CB 0.893 39.298 38.460 -0.090 0.000 1.342 118 Y HN 0.396 nan 8.280 nan 0.000 0.460 119 H N 4.185 123.308 119.070 0.088 0.000 2.685 119 H HA 0.391 4.947 4.556 -0.001 0.000 0.307 119 H C -0.518 174.926 175.328 0.192 0.000 1.017 119 H CA -0.763 55.347 56.048 0.104 0.000 1.237 119 H CB 2.300 32.198 29.762 0.226 0.000 1.409 119 H HN 0.927 nan 8.280 nan 0.000 0.488 120 I N 4.140 124.778 120.570 0.114 0.000 2.668 120 I HA -0.199 3.971 4.170 -0.001 0.000 0.285 120 I C -0.272 175.853 176.117 0.014 0.000 1.168 120 I CA 0.500 61.808 61.300 0.014 0.000 1.424 120 I CB 0.324 38.238 38.000 -0.144 0.000 1.377 120 I HN 0.535 nan 8.210 nan 0.000 0.560 121 L N 7.587 128.778 121.223 -0.053 0.000 3.712 121 L HA 0.384 4.723 4.340 -0.001 0.000 0.357 121 L C 0.432 177.241 176.870 -0.101 0.000 1.071 121 L CA 0.403 55.143 54.840 -0.167 0.000 1.346 121 L CB -0.430 41.332 42.059 -0.496 0.000 1.923 121 L HN 0.633 nan 8.230 nan 0.000 0.621 122 A N -0.359 122.443 122.820 -0.031 0.000 2.363 122 A HA 0.530 4.850 4.320 -0.001 0.000 0.270 122 A C 1.476 179.069 177.584 0.015 0.000 1.121 122 A CA 0.506 52.539 52.037 -0.006 0.000 0.800 122 A CB -0.186 18.780 19.000 -0.056 0.000 1.052 122 A HN 0.894 nan 8.150 nan 0.000 0.493 123 G N 0.469 109.279 108.800 0.017 0.000 2.196 123 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.268 123 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.268 123 G C 0.410 175.313 174.900 0.004 0.000 0.975 123 G CA 0.959 46.077 45.100 0.030 0.000 0.648 123 G HN 1.121 nan 8.290 nan 0.000 0.538 124 Q N -0.682 119.153 119.800 0.058 0.000 2.354 124 Q HA 0.493 4.833 4.340 -0.001 0.000 0.244 124 Q C 0.119 176.099 176.000 -0.032 0.000 0.969 124 Q CA -0.740 55.100 55.803 0.061 0.000 0.885 124 Q CB 0.251 29.072 28.738 0.139 0.000 1.241 124 Q HN 0.338 nan 8.270 nan 0.000 0.461 125 W N 3.000 124.352 121.300 0.086 0.000 2.397 125 W HA 0.030 4.690 4.660 -0.001 0.000 0.327 125 W C 1.314 177.834 176.519 0.002 0.000 1.421 125 W CA 0.075 57.442 57.345 0.037 0.000 1.288 125 W CB 0.598 30.066 29.460 0.013 0.000 1.312 125 W HN 0.718 nan 8.180 nan 0.000 0.559 126 T N 4.176 118.862 114.554 0.220 0.000 2.665 126 T HA -0.206 4.144 4.350 -0.001 0.000 0.268 126 T C -0.672 173.909 174.700 -0.199 0.000 1.035 126 T CA 1.599 63.690 62.100 -0.015 0.000 1.151 126 T CB -1.387 67.491 68.868 0.017 0.000 0.862 126 T HN 0.317 nan 8.240 nan 0.000 0.438 127 P HA -0.142 nan 4.420 nan 0.000 0.216 127 P C 1.235 178.090 177.300 -0.741 0.000 1.153 127 P CA 1.200 64.005 63.100 -0.492 0.000 0.858 127 P CB -0.228 31.229 31.700 -0.405 0.000 0.789 128 Y N 0.543 120.588 120.300 -0.425 0.000 2.097 128 Y HA -0.191 4.359 4.550 -0.000 0.000 0.282 128 Y C 2.162 177.948 175.900 -0.190 0.000 1.152 128 Y CA 1.428 59.379 58.100 -0.248 0.000 1.136 128 Y CB -1.196 37.260 38.460 -0.006 0.000 0.975 128 Y HN -0.254 nan 8.280 nan 0.000 0.498 129 L N 0.715 121.782 121.223 -0.260 0.000 2.131 129 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 129 L C 2.391 178.984 176.870 -0.462 0.000 1.092 129 L CA 1.696 56.341 54.840 -0.325 0.000 0.759 129 L CB -0.994 40.963 42.059 -0.170 0.000 0.903 129 L HN 0.372 nan 8.230 nan 0.000 0.435 130 Q N -2.184 117.221 119.800 -0.658 0.000 2.079 130 Q HA -0.206 4.134 4.340 -0.001 0.000 0.200 130 Q C 2.122 178.078 176.000 -0.073 0.000 0.974 130 Q CA 1.366 56.875 55.803 -0.490 0.000 0.840 130 Q CB -0.188 28.273 28.738 -0.461 0.000 0.898 130 Q HN 0.412 nan 8.270 nan 0.000 0.430 131 Y N 0.391 120.536 120.300 -0.259 0.000 2.163 131 Y HA -0.143 4.406 4.550 -0.001 0.000 0.288 131 Y C 2.462 178.177 175.900 -0.308 0.000 1.136 131 Y CA 0.575 58.534 58.100 -0.234 0.000 1.147 131 Y CB -1.237 37.083 38.460 -0.235 0.000 0.987 131 Y HN 0.119 nan 8.280 nan 0.000 0.509 132 A N -0.039 122.584 122.820 -0.329 0.000 1.884 132 A HA -0.316 4.004 4.320 -0.001 0.000 0.219 132 A C 2.349 179.749 177.584 -0.307 0.000 1.197 132 A CA 2.598 54.352 52.037 -0.472 0.000 0.637 132 A CB -0.900 17.778 19.000 -0.537 0.000 0.827 132 A HN 0.369 nan 8.150 nan 0.000 0.450 133 M N -0.585 119.000 119.600 -0.025 0.000 2.159 133 M HA -0.059 4.421 4.480 -0.001 0.000 0.263 133 M C 2.386 178.773 176.300 0.144 0.000 1.063 133 M CA 1.717 57.140 55.300 0.204 0.000 1.110 133 M CB -0.577 32.224 32.600 0.336 0.000 1.374 133 M HN 0.438 nan 8.290 nan 0.000 0.411 134 S N -0.101 115.641 115.700 0.070 0.000 2.370 134 S HA -0.183 4.287 4.470 -0.001 0.000 0.226 134 S C 1.393 176.001 174.600 0.014 0.000 1.033 134 S CA 1.925 60.157 58.200 0.053 0.000 1.011 134 S CB -0.409 62.811 63.200 0.034 0.000 0.852 134 S HN 0.511 nan 8.310 nan 0.000 0.457 135 D N -0.243 120.113 120.400 -0.073 0.000 2.264 135 D HA 0.025 4.665 4.640 -0.001 0.000 0.208 135 D C 1.297 177.579 176.300 -0.029 0.000 0.966 135 D CA 0.655 54.590 54.000 -0.108 0.000 0.864 135 D CB -0.109 40.556 40.800 -0.225 0.000 0.933 135 D HN 0.345 nan 8.370 nan 0.000 0.499 136 F N 0.477 120.422 119.950 -0.007 0.000 2.092 136 F HA 0.141 4.668 4.527 -0.000 0.000 0.286 136 F C 2.394 178.192 175.800 -0.004 0.000 1.116 136 F CA 0.624 58.618 58.000 -0.009 0.000 1.185 136 F CB -0.798 38.196 39.000 -0.010 0.000 1.034 136 F HN -0.203 nan 8.300 nan 0.000 0.479 137 R N 0.292 120.933 120.500 0.235 0.000 2.170 137 R HA -0.209 4.131 4.340 -0.001 0.000 0.242 137 R C 1.478 177.827 176.300 0.083 0.000 1.145 137 R CA 1.724 57.895 56.100 0.119 0.000 0.984 137 R CB -0.170 30.186 30.300 0.094 0.000 0.869 137 R HN 0.254 nan 8.270 nan 0.000 0.455 138 E N -0.331 119.917 120.200 0.081 0.000 2.472 138 E HA 0.014 4.363 4.350 -0.001 0.000 0.196 138 E C -0.547 176.082 176.600 0.049 0.000 1.033 138 E CA 0.142 56.570 56.400 0.048 0.000 0.886 138 E CB 0.609 30.324 29.700 0.026 0.000 0.944 138 E HN 0.219 nan 8.360 nan 0.000 0.492 139 E N -0.780 119.467 120.200 0.079 0.000 2.645 139 E HA -0.259 4.091 4.350 -0.001 0.000 0.282 139 E C 0.588 177.220 176.600 0.054 0.000 1.013 139 E CA 0.118 56.563 56.400 0.076 0.000 0.842 139 E CB -0.924 28.805 29.700 0.048 0.000 1.396 139 E HN 0.193 nan 8.360 nan 0.000 0.404 140 R N -0.015 120.510 120.500 0.043 0.000 2.237 140 R HA 0.178 4.518 4.340 -0.001 0.000 0.195 140 R C 0.811 177.116 176.300 0.009 0.000 0.956 140 R CA 0.352 56.460 56.100 0.012 0.000 1.029 140 R CB 0.461 30.750 30.300 -0.018 0.000 0.972 140 R HN -0.011 nan 8.270 nan 0.000 0.493 141 R N 1.190 121.705 120.500 0.025 0.000 2.599 141 R HA 0.323 4.663 4.340 -0.001 0.000 0.295 141 R C -2.606 173.790 176.300 0.160 0.000 0.963 141 R CA -2.126 53.988 56.100 0.024 0.000 0.883 141 R CB 1.718 31.909 30.300 -0.182 0.000 1.171 141 R HN -0.110 nan 8.270 nan 0.000 0.450 142 P HA 0.017 nan 4.420 nan 0.000 0.267 142 P C -0.895 176.525 177.300 0.200 0.000 1.205 142 P CA 0.232 63.401 63.100 0.115 0.000 0.765 142 P CB 0.621 32.355 31.700 0.056 0.000 0.828 143 M N 1.919 121.580 119.600 0.102 0.000 2.259 143 M HA 0.282 4.762 4.480 -0.001 0.000 0.304 143 M C -0.181 176.066 176.300 -0.088 0.000 1.019 143 M CA -0.839 54.426 55.300 -0.058 0.000 0.922 143 M CB 1.987 34.432 32.600 -0.259 0.000 1.600 143 M HN 0.208 nan 8.290 nan 0.000 0.433 144 E N 2.936 123.074 120.200 -0.104 0.000 2.413 144 E HA 0.006 4.356 4.350 -0.001 0.000 0.263 144 E C 0.517 177.067 176.600 -0.083 0.000 1.015 144 E CA -0.075 56.283 56.400 -0.070 0.000 0.916 144 E CB 0.909 30.575 29.700 -0.056 0.000 0.947 144 E HN 0.508 nan 8.360 nan 0.000 0.440 145 K N 3.589 123.959 120.400 -0.050 0.000 2.211 145 K HA -0.190 4.129 4.320 -0.001 0.000 0.204 145 K C 1.092 177.667 176.600 -0.042 0.000 1.047 145 K CA 1.528 57.790 56.287 -0.042 0.000 0.935 145 K CB -0.167 32.319 32.500 -0.024 0.000 0.728 145 K HN 0.351 nan 8.250 nan 0.000 0.452 146 K N 0.319 120.696 120.400 -0.038 0.000 2.166 146 K HA 0.106 4.426 4.320 -0.001 0.000 0.201 146 K C 2.115 178.695 176.600 -0.032 0.000 1.052 146 K CA 0.605 56.877 56.287 -0.024 0.000 0.969 146 K CB -0.199 32.295 32.500 -0.011 0.000 0.761 146 K HN -0.001 nan 8.250 nan 0.000 0.459 147 M N 1.576 121.138 119.600 -0.063 0.000 2.108 147 M HA -0.123 4.357 4.480 -0.001 0.000 0.261 147 M C 1.902 178.110 176.300 -0.153 0.000 1.066 147 M CA 1.787 57.025 55.300 -0.104 0.000 1.107 147 M CB -0.419 32.075 32.600 -0.177 0.000 1.356 147 M HN 0.116 nan 8.290 nan 0.000 0.406 148 A N -0.455 122.270 122.820 -0.158 0.000 1.821 148 A HA -0.130 4.190 4.320 -0.001 0.000 0.215 148 A C 2.176 179.711 177.584 -0.082 0.000 1.216 148 A CA 2.492 54.443 52.037 -0.143 0.000 0.615 148 A CB -1.498 17.437 19.000 -0.108 0.000 0.862 148 A HN 0.616 nan 8.150 nan 0.000 0.450 149 S N 0.201 115.872 115.700 -0.049 0.000 2.425 149 S HA -0.298 4.172 4.470 -0.001 0.000 0.256 149 S C 2.013 176.611 174.600 -0.004 0.000 1.101 149 S CA 1.999 60.187 58.200 -0.019 0.000 1.188 149 S CB -0.437 62.761 63.200 -0.003 0.000 1.085 149 S HN 0.493 nan 8.310 nan 0.000 0.439 150 K N 0.772 121.182 120.400 0.017 0.000 2.147 150 K HA 0.060 4.379 4.320 -0.001 0.000 0.205 150 K C 2.024 178.599 176.600 -0.043 0.000 1.049 150 K CA 0.709 57.042 56.287 0.076 0.000 0.936 150 K CB -0.660 31.916 32.500 0.127 0.000 0.722 150 K HN 0.407 nan 8.250 nan 0.000 0.446 151 L N 0.188 121.366 121.223 -0.075 0.000 2.117 151 L HA -0.031 4.308 4.340 -0.001 0.000 0.200 151 L C 2.153 178.957 176.870 -0.109 0.000 1.110 151 L CA 0.939 55.708 54.840 -0.119 0.000 0.774 151 L CB -0.391 41.597 42.059 -0.119 0.000 0.934 151 L HN 0.019 nan 8.230 nan 0.000 0.456 152 R N 0.556 121.007 120.500 -0.081 0.000 2.140 152 R HA -0.223 4.117 4.340 -0.001 0.000 0.250 152 R C 1.964 178.234 176.300 -0.049 0.000 1.150 152 R CA 2.313 58.379 56.100 -0.057 0.000 0.966 152 R CB -0.446 29.825 30.300 -0.048 0.000 0.869 152 R HN 0.683 nan 8.270 nan 0.000 0.445 153 E N -1.481 118.690 120.200 -0.047 0.000 2.280 153 E HA 0.052 4.401 4.350 -0.001 0.000 0.197 153 E C 2.007 178.578 176.600 -0.049 0.000 0.913 153 E CA -0.161 56.219 56.400 -0.034 0.000 0.995 153 E CB -0.353 29.341 29.700 -0.010 0.000 0.991 153 E HN -0.057 nan 8.360 nan 0.000 0.484 154 L N 1.456 122.656 121.223 -0.038 0.000 1.961 154 L HA -0.144 4.196 4.340 -0.001 0.000 0.210 154 L C 2.301 178.975 176.870 -0.326 0.000 1.072 154 L CA 1.228 56.059 54.840 -0.015 0.000 0.749 154 L CB -0.606 41.568 42.059 0.191 0.000 0.889 154 L HN 0.216 nan 8.230 nan 0.000 0.432 155 L N -0.086 120.795 121.223 -0.570 0.000 2.089 155 L HA -0.225 4.114 4.340 -0.001 0.000 0.213 155 L C 1.991 178.630 176.870 -0.385 0.000 1.079 155 L CA 1.814 56.201 54.840 -0.754 0.000 0.758 155 L CB -0.962 40.818 42.059 -0.467 0.000 0.891 155 L HN 0.334 nan 8.230 nan 0.000 0.433 156 K N -0.141 120.123 120.400 -0.227 0.000 2.611 156 K HA 0.099 4.418 4.320 -0.001 0.000 0.193 156 K C 1.641 178.188 176.600 -0.088 0.000 1.026 156 K CA 0.683 56.894 56.287 -0.126 0.000 1.063 156 K CB -0.487 31.963 32.500 -0.083 0.000 0.839 156 K HN 0.310 nan 8.250 nan 0.000 0.505 157 A N 0.609 123.370 122.820 -0.098 0.000 2.123 157 A HA -0.034 4.285 4.320 -0.001 0.000 0.214 157 A C 1.675 179.243 177.584 -0.028 0.000 1.152 157 A CA 0.814 52.832 52.037 -0.032 0.000 0.728 157 A CB 0.118 19.132 19.000 0.023 0.000 0.814 157 A HN 0.068 nan 8.150 nan 0.000 0.464 158 E N -0.929 119.231 120.200 -0.067 0.000 2.364 158 E HA 0.289 4.639 4.350 -0.001 0.000 0.196 158 E C 1.298 177.867 176.600 -0.050 0.000 0.990 158 E CA 0.767 57.136 56.400 -0.052 0.000 0.886 158 E CB -0.029 29.623 29.700 -0.080 0.000 0.866 158 E HN 0.628 nan 8.360 nan 0.000 0.493 159 G N 1.689 110.451 108.800 -0.064 0.000 2.642 159 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.231 159 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.231 159 G C 0.346 175.216 174.900 -0.050 0.000 1.338 159 G CA 0.044 45.117 45.100 -0.045 0.000 0.883 159 G HN 0.126 nan 8.290 nan 0.000 0.570 160 D N 0.265 120.651 120.400 -0.024 0.000 2.218 160 D HA 0.057 4.696 4.640 -0.001 0.000 0.204 160 D C 2.773 179.061 176.300 -0.020 0.000 0.976 160 D CA 1.964 55.957 54.000 -0.012 0.000 0.853 160 D CB -0.632 40.181 40.800 0.022 0.000 0.939 160 D HN 0.898 nan 8.370 nan 0.000 0.481 161 A N 0.697 123.508 122.820 -0.015 0.000 2.032 161 A HA -0.096 4.224 4.320 -0.001 0.000 0.221 161 A C 2.289 179.848 177.584 -0.041 0.000 1.165 161 A CA 2.080 54.111 52.037 -0.011 0.000 0.645 161 A CB -0.980 18.017 19.000 -0.004 0.000 0.807 161 A HN 0.311 nan 8.150 nan 0.000 0.453 162 G N -0.002 108.754 108.800 -0.073 0.000 2.552 162 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.216 162 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.216 162 G C 1.521 176.316 174.900 -0.175 0.000 1.240 162 G CA 1.047 46.077 45.100 -0.116 0.000 0.796 162 G HN 0.427 nan 8.290 nan 0.000 0.568 163 L N 0.376 121.460 121.223 -0.232 0.000 2.081 163 L HA -0.156 4.184 4.340 -0.001 0.000 0.212 163 L C 2.650 179.152 176.870 -0.614 0.000 1.080 163 L CA 1.432 55.975 54.840 -0.494 0.000 0.754 163 L CB -0.433 41.405 42.059 -0.368 0.000 0.893 163 L HN 0.160 nan 8.230 nan 0.000 0.433 164 D N -0.143 120.146 120.400 -0.185 0.000 2.092 164 D HA -0.193 4.447 4.640 -0.001 0.000 0.193 164 D C 2.216 178.529 176.300 0.022 0.000 0.994 164 D CA 1.608 55.628 54.000 0.033 0.000 0.828 164 D CB -0.169 40.677 40.800 0.077 0.000 0.963 164 D HN 0.333 nan 8.370 nan 0.000 0.450 165 A N 0.499 123.303 122.820 -0.027 0.000 1.883 165 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 165 A C 2.393 179.965 177.584 -0.020 0.000 1.186 165 A CA 1.174 53.210 52.037 -0.002 0.000 0.624 165 A CB -0.882 18.101 19.000 -0.027 0.000 0.822 165 A HN 0.251 nan 8.150 nan 0.000 0.444 166 L N -1.857 119.291 121.223 -0.125 0.000 2.083 166 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 166 L C 2.460 179.372 176.870 0.069 0.000 1.083 166 L CA 1.132 55.914 54.840 -0.096 0.000 0.752 166 L CB -0.643 41.387 42.059 -0.047 0.000 0.899 166 L HN 0.331 nan 8.230 nan 0.000 0.433 167 F N 0.317 120.397 119.950 0.216 0.000 2.186 167 F HA -0.119 4.408 4.527 0.000 0.000 0.299 167 F C 2.605 178.510 175.800 0.174 0.000 1.090 167 F CA 0.727 58.873 58.000 0.243 0.000 1.307 167 F CB -1.222 37.877 39.000 0.166 0.000 1.019 167 F HN 0.007 nan 8.300 nan 0.000 0.489 168 A N -0.234 122.775 122.820 0.316 0.000 1.873 168 A HA -0.188 4.132 4.320 -0.001 0.000 0.215 168 A C 2.143 179.793 177.584 0.111 0.000 1.186 168 A CA 1.323 53.514 52.037 0.257 0.000 0.616 168 A CB -1.375 17.772 19.000 0.245 0.000 0.823 168 A HN 0.327 nan 8.150 nan 0.000 0.442 169 F N -0.085 119.790 119.950 -0.124 0.000 2.075 169 F HA -0.193 4.334 4.527 0.000 0.000 0.297 169 F C 2.075 177.675 175.800 -0.333 0.000 1.113 169 F CA 1.647 59.466 58.000 -0.303 0.000 1.218 169 F CB -0.763 37.989 39.000 -0.414 0.000 0.984 169 F HN 0.291 nan 8.300 nan 0.000 0.472 170 Y N 0.607 120.667 120.300 -0.399 0.000 2.256 170 Y HA -0.123 4.426 4.550 -0.001 0.000 0.288 170 Y C 2.629 178.344 175.900 -0.308 0.000 1.155 170 Y CA 1.119 58.953 58.100 -0.443 0.000 1.203 170 Y CB -1.504 36.878 38.460 -0.129 0.000 0.980 170 Y HN 0.212 nan 8.280 nan 0.000 0.530 171 A N -0.779 122.015 122.820 -0.044 0.000 1.930 171 A HA -0.113 4.206 4.320 -0.001 0.000 0.215 171 A C 2.363 179.827 177.584 -0.200 0.000 1.176 171 A CA 1.448 53.472 52.037 -0.021 0.000 0.632 171 A CB -0.837 18.259 19.000 0.159 0.000 0.819 171 A HN 0.361 nan 8.150 nan 0.000 0.445 172 S N 0.321 115.664 115.700 -0.595 0.000 2.419 172 S HA -0.164 4.306 4.470 -0.001 0.000 0.235 172 S C 1.021 175.297 174.600 -0.539 0.000 1.019 172 S CA 0.863 58.396 58.200 -1.112 0.000 0.982 172 S CB -0.304 62.177 63.200 -1.198 0.000 0.789 172 S HN 0.702 nan 8.310 nan 0.000 0.490 173 Q N 1.719 121.265 119.800 -0.423 0.000 3.159 173 Q HA 0.171 4.511 4.340 -0.001 0.000 0.280 173 Q C 0.022 175.936 176.000 -0.143 0.000 1.403 173 Q CA 0.143 55.779 55.803 -0.279 0.000 0.957 173 Q CB -0.097 28.447 28.738 -0.324 0.000 1.729 173 Q HN 0.575 nan 8.270 nan 0.000 0.551 174 Q N 0.000 119.732 119.800 -0.113 0.000 2.315 174 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 174 Q CA 0.000 55.774 55.803 -0.049 0.000 1.022 174 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 174 Q HN 0.000 nan 8.270 nan 0.000 0.481