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 3mlt_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGE VKQPGQSLKI ScKSSGYNFL DSWIGWVRQI PGKGLEWIGI DATA SEQUENCE IPDDSDAHYS PSFEGQVTMS VDKSISTAYL QLQASDTGKY FcTRLYLFEF DATA SEQUENCE DLWGQGTMIL VSSGTTKGPS VFPLAPXXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPXXXXG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKS 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 0.000 176.646 176.600 0.077 0.000 1.382 1 E CA 0.000 56.430 56.400 0.050 0.000 0.976 1 E CB 0.000 29.727 29.700 0.045 0.000 0.812 2 V N 2.564 122.534 119.914 0.092 0.000 2.370 2 V HA 0.321 4.440 4.120 -0.003 0.000 0.257 2 V C -0.233 175.938 176.094 0.129 0.000 1.064 2 V CA 0.423 62.810 62.300 0.145 0.000 0.975 2 V CB -0.724 31.167 31.823 0.113 0.000 1.067 2 V HN 0.478 nan 8.190 nan 0.000 0.485 3 Q N 4.846 124.743 119.800 0.162 0.000 2.590 3 Q HA 0.759 5.097 4.340 -0.003 0.000 0.295 3 Q C -1.868 174.226 176.000 0.157 0.000 0.973 3 Q CA -1.155 54.729 55.803 0.135 0.000 0.768 3 Q CB 2.547 31.341 28.738 0.092 0.000 1.479 3 Q HN 0.459 nan 8.270 nan 0.000 0.419 4 L N 1.410 122.707 121.223 0.124 0.000 2.349 4 L HA 0.627 4.965 4.340 -0.003 0.000 0.278 4 L C -1.101 175.812 176.870 0.072 0.000 0.996 4 L CA -1.096 53.800 54.840 0.093 0.000 0.825 4 L CB 2.097 44.201 42.059 0.074 0.000 1.243 4 L HN 0.434 nan 8.230 nan 0.000 0.412 5 V N 3.386 123.325 119.914 0.042 0.000 2.378 5 V HA 0.318 4.437 4.120 -0.003 0.000 0.288 5 V C -0.010 176.102 176.094 0.030 0.000 1.016 5 V CA -0.547 61.777 62.300 0.040 0.000 0.840 5 V CB 1.851 33.689 31.823 0.025 0.000 0.994 5 V HN 0.713 nan 8.190 nan 0.000 0.431 6 E N 2.134 122.366 120.200 0.052 0.000 2.250 6 E HA 0.497 4.845 4.350 -0.003 0.000 0.269 6 E C 0.054 176.690 176.600 0.060 0.000 1.018 6 E CA -0.412 56.028 56.400 0.066 0.000 0.873 6 E CB 1.641 31.396 29.700 0.093 0.000 1.134 6 E HN 0.777 nan 8.360 nan 0.000 0.403 7 S N 0.136 115.878 115.700 0.071 0.000 2.634 7 S HA 0.389 4.858 4.470 -0.003 0.000 0.261 7 S C 0.610 175.243 174.600 0.055 0.000 1.271 7 S CA -0.656 57.580 58.200 0.060 0.000 0.985 7 S CB 1.025 64.269 63.200 0.073 0.000 0.968 7 S HN 0.577 nan 8.310 nan 0.000 0.568 8 G N -0.578 108.248 108.800 0.044 0.000 2.616 8 G HA2 0.503 4.462 3.960 -0.003 0.000 0.268 8 G HA3 0.503 4.462 3.960 -0.003 0.000 0.268 8 G C 0.476 175.398 174.900 0.038 0.000 1.213 8 G CA -0.526 44.596 45.100 0.036 0.000 0.926 8 G HN 1.013 nan 8.290 nan 0.000 0.523 9 G N -0.974 107.846 108.800 0.033 0.000 2.614 9 G HA2 0.450 4.408 3.960 -0.003 0.000 0.239 9 G HA3 0.450 4.408 3.960 -0.003 0.000 0.239 9 G C -0.388 174.535 174.900 0.039 0.000 1.240 9 G CA -0.122 45.001 45.100 0.038 0.000 0.842 9 G HN 0.427 nan 8.290 nan 0.000 0.584 10 E N -0.401 119.828 120.200 0.048 0.000 2.292 10 E HA 0.415 4.763 4.350 -0.003 0.000 0.272 10 E C -1.182 175.457 176.600 0.065 0.000 0.881 10 E CA -0.584 55.843 56.400 0.045 0.000 0.754 10 E CB 2.431 32.148 29.700 0.028 0.000 1.201 10 E HN 0.199 nan 8.360 nan 0.000 0.425 11 V N 3.438 123.394 119.914 0.070 0.000 2.483 11 V HA 0.468 4.587 4.120 -0.003 0.000 0.297 11 V C -0.390 175.753 176.094 0.082 0.000 1.027 11 V CA -0.826 61.535 62.300 0.102 0.000 0.855 11 V CB 1.636 33.542 31.823 0.138 0.000 0.995 11 V HN 0.407 nan 8.190 nan 0.000 0.424 12 K N 3.433 123.877 120.400 0.073 0.000 2.469 12 K HA 0.581 4.899 4.320 -0.003 0.000 0.254 12 K C -0.947 175.675 176.600 0.038 0.000 0.939 12 K CA -0.834 55.479 56.287 0.044 0.000 0.812 12 K CB 2.478 34.992 32.500 0.024 0.000 1.301 12 K HN 0.600 nan 8.250 nan 0.000 0.433 13 Q N 1.719 121.533 119.800 0.022 0.000 2.259 13 Q HA 0.384 4.723 4.340 -0.003 0.000 0.246 13 Q C -2.263 173.738 176.000 0.000 0.000 0.920 13 Q CA -2.230 53.577 55.803 0.006 0.000 0.895 13 Q CB 0.103 28.841 28.738 -0.000 0.000 1.220 13 Q HN 0.277 nan 8.270 nan 0.000 0.439 14 P HA -0.044 nan 4.420 nan 0.000 0.266 14 P C 0.629 177.924 177.300 -0.009 0.000 1.195 14 P CA 1.085 64.181 63.100 -0.007 0.000 0.768 14 P CB 0.357 32.050 31.700 -0.013 0.000 0.838 15 G N 1.246 110.040 108.800 -0.010 0.000 2.225 15 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.254 15 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.254 15 G C 0.196 175.089 174.900 -0.013 0.000 0.988 15 G CA -0.153 44.939 45.100 -0.012 0.000 0.625 15 G HN 0.611 nan 8.290 nan 0.000 0.527 16 Q N 0.809 120.603 119.800 -0.010 0.000 2.382 16 Q HA 0.558 4.896 4.340 -0.003 0.000 0.229 16 Q C 0.763 176.752 176.000 -0.019 0.000 1.006 16 Q CA 0.339 56.135 55.803 -0.012 0.000 0.916 16 Q CB 1.122 29.856 28.738 -0.007 0.000 1.235 16 Q HN 0.629 nan 8.270 nan 0.000 0.512 17 S N 0.483 116.169 115.700 -0.024 0.000 2.745 17 S HA 0.807 5.275 4.470 -0.003 0.000 0.292 17 S C -0.853 173.723 174.600 -0.039 0.000 1.133 17 S CA -0.811 57.368 58.200 -0.034 0.000 0.998 17 S CB 1.349 64.528 63.200 -0.035 0.000 1.087 17 S HN 0.466 nan 8.310 nan 0.000 0.551 18 L N -0.188 121.002 121.223 -0.055 0.000 2.612 18 L HA 0.655 4.993 4.340 -0.003 0.000 0.256 18 L C -1.629 175.196 176.870 -0.075 0.000 0.949 18 L CA -0.344 54.460 54.840 -0.060 0.000 0.867 18 L CB 2.001 44.018 42.059 -0.070 0.000 1.417 18 L HN 0.976 nan 8.230 nan 0.000 0.414 19 K N 5.234 125.603 120.400 -0.053 0.000 2.613 19 K HA 0.677 4.995 4.320 -0.003 0.000 0.248 19 K C -1.257 175.364 176.600 0.036 0.000 0.959 19 K CA -0.610 55.658 56.287 -0.033 0.000 0.855 19 K CB 1.057 33.523 32.500 -0.057 0.000 1.143 19 K HN 0.691 nan 8.250 nan 0.000 0.437 20 I N 0.496 121.083 120.570 0.030 0.000 2.607 20 I HA 0.618 4.786 4.170 -0.003 0.000 0.305 20 I C -0.237 176.002 176.117 0.202 0.000 0.995 20 I CA -0.565 60.784 61.300 0.083 0.000 1.148 20 I CB 2.001 40.011 38.000 0.017 0.000 1.323 20 I HN 0.590 nan 8.210 nan 0.000 0.461 21 S N 3.847 119.660 115.700 0.189 0.000 2.677 21 S HA 0.708 5.177 4.470 -0.003 0.000 0.304 21 S C -0.798 173.869 174.600 0.111 0.000 1.108 21 S CA -0.701 57.552 58.200 0.088 0.000 0.944 21 S CB 1.730 64.921 63.200 -0.014 0.000 1.127 21 S HN 1.019 nan 8.310 nan 0.000 0.511 22 c N 2.185 120.770 118.600 -0.025 0.000 3.027 22 c HA 0.537 5.105 4.570 -0.003 0.000 0.350 22 c C -0.893 173.126 174.090 -0.118 0.000 1.042 22 c CA -0.554 55.759 56.329 -0.026 0.000 1.350 22 c CB -0.221 42.256 42.510 -0.055 0.000 1.809 22 c HN 0.910 nan 8.230 nan 0.000 0.513 23 K N 3.716 124.050 120.400 -0.109 0.000 2.262 23 K HA 0.381 4.699 4.320 -0.003 0.000 0.282 23 K C 0.530 177.062 176.600 -0.113 0.000 1.066 23 K CA 0.245 56.433 56.287 -0.166 0.000 0.901 23 K CB 1.506 33.931 32.500 -0.125 0.000 1.089 23 K HN 0.898 nan 8.250 nan 0.000 0.476 24 S N 1.928 117.523 115.700 -0.175 0.000 2.617 24 S HA 0.490 4.958 4.470 -0.003 0.000 0.269 24 S C -0.100 174.430 174.600 -0.116 0.000 1.292 24 S CA -0.527 57.645 58.200 -0.047 0.000 1.010 24 S CB 1.216 64.445 63.200 0.048 0.000 0.944 24 S HN 0.575 nan 8.310 nan 0.000 0.536 25 S N -0.164 115.523 115.700 -0.021 0.000 2.570 25 S HA 0.739 5.207 4.470 -0.003 0.000 0.270 25 S C 0.498 175.136 174.600 0.063 0.000 1.149 25 S CA -0.243 57.934 58.200 -0.038 0.000 0.837 25 S CB 0.789 63.982 63.200 -0.012 0.000 1.124 25 S HN 2.445 nan 8.310 nan 0.000 0.465 26 G N 0.209 109.032 108.800 0.038 0.000 2.176 26 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.253 26 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.253 26 G C -0.238 174.790 174.900 0.213 0.000 0.979 26 G CA 0.998 46.170 45.100 0.120 0.000 0.641 26 G HN 2.174 nan 8.290 nan 0.000 0.530 27 Y N -1.815 118.516 120.300 0.051 0.000 2.670 27 Y HA 0.708 5.256 4.550 -0.002 0.000 0.334 27 Y C -0.554 175.386 175.900 0.066 0.000 1.185 27 Y CA -1.382 56.751 58.100 0.054 0.000 1.053 27 Y CB 0.376 38.875 38.460 0.065 0.000 1.298 27 Y HN 0.107 nan 8.280 nan 0.000 0.459 28 N N 2.044 120.787 118.700 0.072 0.000 2.406 28 N HA -0.024 4.714 4.740 -0.003 0.000 0.269 28 N C 0.238 175.694 175.510 -0.091 0.000 1.210 28 N CA -0.145 52.890 53.050 -0.024 0.000 0.966 28 N CB -0.227 38.284 38.487 0.040 0.000 1.293 28 N HN 0.766 nan 8.380 nan 0.000 0.491 29 F N 4.116 123.808 119.950 -0.430 0.000 2.250 29 F HA -0.123 4.402 4.527 -0.003 0.000 0.301 29 F C 1.175 176.912 175.800 -0.106 0.000 1.077 29 F CA 1.389 59.163 58.000 -0.376 0.000 1.348 29 F CB 0.104 38.902 39.000 -0.336 0.000 1.040 29 F HN 0.564 nan 8.300 nan 0.000 0.509 30 L N -0.555 120.563 121.223 -0.175 0.000 2.240 30 L HA -0.078 4.260 4.340 -0.003 0.000 0.211 30 L C 1.286 177.999 176.870 -0.263 0.000 1.106 30 L CA 0.897 55.586 54.840 -0.251 0.000 0.793 30 L CB -0.580 41.419 42.059 -0.099 0.000 0.927 30 L HN -0.049 nan 8.230 nan 0.000 0.446 31 D N -0.912 119.394 120.400 -0.156 0.000 2.349 31 D HA 0.082 4.720 4.640 -0.003 0.000 0.214 31 D C 0.231 176.446 176.300 -0.142 0.000 1.063 31 D CA 0.335 54.253 54.000 -0.137 0.000 0.847 31 D CB 0.523 41.279 40.800 -0.074 0.000 0.933 31 D HN 0.071 nan 8.370 nan 0.000 0.513 32 S N -0.002 115.632 115.700 -0.110 0.000 2.503 32 S HA 0.361 4.830 4.470 -0.003 0.000 0.301 32 S C -0.627 173.919 174.600 -0.090 0.000 1.087 32 S CA -0.882 57.273 58.200 -0.075 0.000 1.042 32 S CB 1.161 64.344 63.200 -0.029 0.000 1.043 32 S HN 0.086 nan 8.310 nan 0.000 0.489 33 W N 2.380 123.627 121.300 -0.088 0.000 2.193 33 W HA 0.246 4.905 4.660 -0.002 0.000 0.338 33 W C 0.082 176.599 176.519 -0.004 0.000 1.310 33 W CA -0.333 56.992 57.345 -0.034 0.000 1.243 33 W CB 0.192 29.659 29.460 0.011 0.000 1.165 33 W HN 0.308 nan 8.180 nan 0.000 0.566 34 I N 3.643 124.350 120.570 0.228 0.000 2.315 34 I HA 0.316 4.484 4.170 -0.003 0.000 0.291 34 I C 0.884 177.092 176.117 0.152 0.000 1.006 34 I CA -0.265 61.102 61.300 0.112 0.000 1.265 34 I CB 0.157 38.178 38.000 0.035 0.000 1.387 34 I HN 0.523 nan 8.210 nan 0.000 0.475 35 G N 5.370 114.167 108.800 -0.005 0.000 2.491 35 G HA2 0.570 4.528 3.960 -0.003 0.000 0.327 35 G HA3 0.570 4.528 3.960 -0.003 0.000 0.327 35 G C -1.993 172.687 174.900 -0.367 0.000 1.189 35 G CA -0.399 44.657 45.100 -0.073 0.000 0.956 35 G HN 0.559 nan 8.290 nan 0.000 0.491 36 W N -0.480 120.751 121.300 -0.115 0.000 3.097 36 W HA 0.542 5.200 4.660 -0.003 0.000 0.335 36 W C -0.923 175.525 176.519 -0.118 0.000 1.114 36 W CA -0.586 56.699 57.345 -0.102 0.000 1.231 36 W CB 2.544 31.941 29.460 -0.106 0.000 1.388 36 W HN 0.341 nan 8.180 nan 0.000 0.485 37 V N 3.443 123.497 119.914 0.234 0.000 2.709 37 V HA 0.570 4.689 4.120 -0.003 0.000 0.308 37 V C -0.335 175.876 176.094 0.194 0.000 1.062 37 V CA -1.265 61.152 62.300 0.196 0.000 0.901 37 V CB 1.900 33.888 31.823 0.274 0.000 1.003 37 V HN 0.533 nan 8.190 nan 0.000 0.425 38 R N 3.187 123.686 120.500 -0.003 0.000 2.604 38 R HA 0.693 5.031 4.340 -0.003 0.000 0.287 38 R C -0.836 175.460 176.300 -0.007 0.000 0.970 38 R CA -0.565 55.415 56.100 -0.200 0.000 0.946 38 R CB 1.677 31.706 30.300 -0.451 0.000 1.127 38 R HN 0.800 nan 8.270 nan 0.000 0.473 39 Q N 4.705 124.485 119.800 -0.034 0.000 2.337 39 Q HA 0.288 4.626 4.340 -0.003 0.000 0.260 39 Q C -1.050 174.955 176.000 0.007 0.000 0.982 39 Q CA -0.550 55.292 55.803 0.064 0.000 0.734 39 Q CB 1.330 30.189 28.738 0.202 0.000 1.272 39 Q HN 0.664 nan 8.270 nan 0.000 0.461 40 I N 5.383 125.967 120.570 0.023 0.000 2.754 40 I HA 0.115 4.283 4.170 -0.003 0.000 0.285 40 I C -1.764 174.384 176.117 0.051 0.000 1.166 40 I CA -1.707 59.615 61.300 0.036 0.000 1.417 40 I CB 0.678 38.709 38.000 0.051 0.000 1.382 40 I HN 0.524 nan 8.210 nan 0.000 0.588 41 P HA -0.008 nan 4.420 nan 0.000 0.260 41 P C 0.465 177.800 177.300 0.057 0.000 1.207 41 P CA 0.467 63.604 63.100 0.062 0.000 0.780 41 P CB 0.213 31.954 31.700 0.069 0.000 0.789 42 G N 1.958 110.791 108.800 0.055 0.000 2.147 42 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.244 42 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.244 42 G C 0.077 175.003 174.900 0.044 0.000 1.005 42 G CA -0.011 45.117 45.100 0.047 0.000 0.713 42 G HN 0.533 nan 8.290 nan 0.000 0.515 43 K N -0.570 119.859 120.400 0.048 0.000 2.349 43 K HA 0.767 5.085 4.320 -0.003 0.000 0.243 43 K C 0.999 177.629 176.600 0.050 0.000 1.058 43 K CA -0.117 56.199 56.287 0.048 0.000 0.871 43 K CB 0.668 33.199 32.500 0.053 0.000 1.337 43 K HN 0.384 nan 8.250 nan 0.000 0.469 44 G N 0.137 108.968 108.800 0.051 0.000 2.588 44 G HA2 0.394 4.353 3.960 -0.003 0.000 0.278 44 G HA3 0.394 4.353 3.960 -0.003 0.000 0.278 44 G C -0.280 174.663 174.900 0.071 0.000 1.307 44 G CA -0.631 44.498 45.100 0.050 0.000 1.016 44 G HN 0.292 nan 8.290 nan 0.000 0.503 45 L N -0.056 121.210 121.223 0.070 0.000 2.371 45 L HA 0.349 4.688 4.340 -0.003 0.000 0.272 45 L C 0.126 177.086 176.870 0.150 0.000 1.124 45 L CA -0.013 54.890 54.840 0.105 0.000 0.816 45 L CB 0.921 43.029 42.059 0.081 0.000 1.129 45 L HN 0.493 nan 8.230 nan 0.000 0.448 46 E N 1.892 122.198 120.200 0.178 0.000 2.218 46 E HA 0.136 4.484 4.350 -0.003 0.000 0.263 46 E C -1.446 175.299 176.600 0.243 0.000 0.879 46 E CA -0.750 55.794 56.400 0.240 0.000 0.762 46 E CB 1.877 31.754 29.700 0.295 0.000 1.166 46 E HN 0.385 nan 8.360 nan 0.000 0.415 47 W N 4.814 126.172 121.300 0.097 0.000 2.251 47 W HA 0.151 4.809 4.660 -0.003 0.000 0.327 47 W C -0.108 176.403 176.519 -0.013 0.000 1.361 47 W CA 0.115 57.482 57.345 0.037 0.000 1.234 47 W CB 0.348 29.849 29.460 0.069 0.000 1.212 47 W HN 0.655 nan 8.180 nan 0.000 0.557 48 I N 3.935 124.025 120.570 -0.800 0.000 3.194 48 I HA 0.401 4.570 4.170 -0.003 0.000 0.271 48 I C 1.270 176.667 176.117 -1.199 0.000 1.150 48 I CA 0.583 61.270 61.300 -1.021 0.000 1.440 48 I CB -0.071 37.423 38.000 -0.842 0.000 1.276 48 I HN 0.524 nan 8.210 nan 0.000 0.457 49 G N 1.401 109.435 108.800 -1.276 0.000 2.338 49 G HA2 0.500 4.458 3.960 -0.003 0.000 0.295 49 G HA3 0.500 4.458 3.960 -0.003 0.000 0.295 49 G C -1.675 173.299 174.900 0.124 0.000 1.461 49 G CA -0.604 44.048 45.100 -0.746 0.000 0.817 49 G HN 0.136 nan 8.290 nan 0.000 0.556 50 I N -1.452 119.304 120.570 0.310 0.000 2.865 50 I HA 0.920 5.088 4.170 -0.003 0.000 0.302 50 I C -0.458 175.959 176.117 0.500 0.000 1.140 50 I CA -1.154 60.433 61.300 0.478 0.000 1.021 50 I CB 2.437 40.725 38.000 0.481 0.000 1.233 50 I HN 0.836 nan 8.210 nan 0.000 0.427 51 I N 2.802 123.723 120.570 0.586 0.000 3.747 51 I HA 0.563 4.731 4.170 -0.003 0.000 0.292 51 I C -2.607 173.589 176.117 0.131 0.000 1.173 51 I CA -1.475 60.067 61.300 0.404 0.000 1.233 51 I CB 2.353 40.491 38.000 0.230 0.000 1.254 51 I HN 0.450 nan 8.210 nan 0.000 0.419 52 P HA 0.204 nan 4.420 nan 0.000 0.330 52 P C 0.136 177.293 177.300 -0.237 0.000 0.964 52 P CA 0.278 63.150 63.100 -0.380 0.000 1.508 52 P CB 0.492 31.616 31.700 -0.960 0.000 1.013 53 D N 0.945 121.180 120.400 -0.275 0.000 2.242 53 D HA -0.243 4.395 4.640 -0.003 0.000 0.190 53 D C 0.679 176.908 176.300 -0.119 0.000 1.012 53 D CA 2.353 56.251 54.000 -0.171 0.000 0.875 53 D CB -0.165 40.523 40.800 -0.187 0.000 0.922 53 D HN 0.210 nan 8.370 nan 0.000 0.448 54 D N -3.256 117.056 120.400 -0.146 0.000 2.520 54 D HA 0.165 4.803 4.640 -0.003 0.000 0.223 54 D C 0.137 176.401 176.300 -0.060 0.000 1.186 54 D CA 0.440 54.388 54.000 -0.087 0.000 0.821 54 D CB 0.109 40.859 40.800 -0.084 0.000 1.072 54 D HN 0.003 nan 8.370 nan 0.000 0.518 55 S N -0.105 115.550 115.700 -0.076 0.000 3.476 55 S HA -0.202 4.266 4.470 -0.003 0.000 0.309 55 S C -0.051 174.554 174.600 0.007 0.000 1.222 55 S CA 0.685 58.874 58.200 -0.018 0.000 0.922 55 S CB -1.793 61.429 63.200 0.037 0.000 1.023 55 S HN 0.562 nan 8.310 nan 0.000 0.591 56 D N 1.491 121.869 120.400 -0.036 0.000 2.533 56 D HA 0.459 5.098 4.640 -0.003 0.000 0.236 56 D C 0.143 176.552 176.300 0.183 0.000 1.137 56 D CA 1.347 55.376 54.000 0.048 0.000 0.867 56 D CB 0.718 41.547 40.800 0.048 0.000 1.170 56 D HN 0.619 nan 8.370 nan 0.000 0.474 57 A N 4.272 127.185 122.820 0.155 0.000 2.498 57 A HA 0.604 4.923 4.320 -0.003 0.000 0.298 57 A C -1.108 176.478 177.584 0.004 0.000 1.075 57 A CA -0.662 51.493 52.037 0.197 0.000 0.714 57 A CB 1.614 20.734 19.000 0.199 0.000 1.299 57 A HN 0.677 nan 8.150 nan 0.000 0.407 58 H N 0.168 119.385 119.070 0.246 0.000 2.771 58 H HA 0.482 5.037 4.556 -0.002 0.000 0.361 58 H C -1.794 173.610 175.328 0.127 0.000 1.108 58 H CA -0.018 56.207 56.048 0.294 0.000 1.201 58 H CB 1.756 31.706 29.762 0.313 0.000 1.681 58 H HN 0.644 nan 8.280 nan 0.000 0.534 59 Y N 0.148 120.558 120.300 0.182 0.000 2.509 59 Y HA 0.154 4.703 4.550 -0.003 0.000 0.341 59 Y C 0.805 176.589 175.900 -0.193 0.000 1.038 59 Y CA -0.562 57.465 58.100 -0.123 0.000 1.089 59 Y CB 1.975 40.411 38.460 -0.041 0.000 1.241 59 Y HN 0.487 nan 8.280 nan 0.000 0.468 60 S N 4.053 119.483 115.700 -0.450 0.000 2.549 60 S HA 0.080 4.548 4.470 -0.003 0.000 0.286 60 S C -1.469 173.249 174.600 0.197 0.000 1.314 60 S CA -1.145 57.045 58.200 -0.017 0.000 1.062 60 S CB 0.528 63.759 63.200 0.052 0.000 0.865 60 S HN 0.505 nan 8.310 nan 0.000 0.498 61 P HA -0.036 nan 4.420 nan 0.000 0.222 61 P C 1.032 178.379 177.300 0.078 0.000 1.147 61 P CA 0.855 64.039 63.100 0.139 0.000 0.790 61 P CB -0.096 31.681 31.700 0.129 0.000 0.780 62 S N -1.613 114.136 115.700 0.082 0.000 2.515 62 S HA 0.038 4.507 4.470 -0.003 0.000 0.231 62 S C 1.018 175.377 174.600 -0.402 0.000 0.987 62 S CA 0.868 58.978 58.200 -0.150 0.000 0.936 62 S CB -0.622 62.456 63.200 -0.204 0.000 0.766 62 S HN 0.192 nan 8.310 nan 0.000 0.528 63 F N 0.283 120.248 119.950 0.025 0.000 2.876 63 F HA 0.322 4.847 4.527 -0.003 0.000 0.344 63 F C 0.735 176.546 175.800 0.018 0.000 1.029 63 F CA -0.709 57.310 58.000 0.030 0.000 1.154 63 F CB 0.288 39.308 39.000 0.033 0.000 1.040 63 F HN -0.000 nan 8.300 nan 0.000 0.576 64 E N 0.603 120.887 120.200 0.140 0.000 2.442 64 E HA 0.226 4.574 4.350 -0.003 0.000 0.262 64 E C 1.499 178.007 176.600 -0.154 0.000 1.004 64 E CA 1.020 57.342 56.400 -0.130 0.000 0.928 64 E CB 0.504 30.115 29.700 -0.148 0.000 0.937 64 E HN 0.455 nan 8.360 nan 0.000 0.446 65 G N 3.295 111.932 108.800 -0.272 0.000 2.366 65 G HA2 -0.433 3.525 3.960 -0.003 0.000 0.263 65 G HA3 -0.433 3.525 3.960 -0.003 0.000 0.263 65 G C 0.977 175.837 174.900 -0.067 0.000 0.986 65 G CA 1.108 46.117 45.100 -0.152 0.000 0.632 65 G HN 0.684 nan 8.290 nan 0.000 0.555 66 Q N -1.014 118.775 119.800 -0.018 0.000 2.187 66 Q HA 0.418 4.756 4.340 -0.003 0.000 0.199 66 Q C 0.896 176.917 176.000 0.036 0.000 0.957 66 Q CA 1.265 57.077 55.803 0.015 0.000 0.857 66 Q CB 0.407 29.163 28.738 0.031 0.000 0.929 66 Q HN 0.483 nan 8.270 nan 0.000 0.453 67 V N -0.366 119.588 119.914 0.066 0.000 3.049 67 V HA 0.339 4.457 4.120 -0.003 0.000 0.309 67 V C -1.272 174.873 176.094 0.085 0.000 1.148 67 V CA -0.534 61.797 62.300 0.052 0.000 0.990 67 V CB 2.645 34.518 31.823 0.083 0.000 1.039 67 V HN -0.048 nan 8.190 nan 0.000 0.430 68 T N 6.457 121.032 114.554 0.035 0.000 2.824 68 T HA 0.583 4.931 4.350 -0.003 0.000 0.282 68 T C -0.381 174.345 174.700 0.044 0.000 0.993 68 T CA -0.345 61.816 62.100 0.100 0.000 0.967 68 T CB 1.332 70.218 68.868 0.030 0.000 0.960 68 T HN 0.564 nan 8.240 nan 0.000 0.441 69 M N 2.836 122.514 119.600 0.130 0.000 2.314 69 M HA 0.616 5.094 4.480 -0.003 0.000 0.342 69 M C 0.220 176.599 176.300 0.132 0.000 1.171 69 M CA -0.397 54.920 55.300 0.028 0.000 1.098 69 M CB 1.472 34.059 32.600 -0.022 0.000 1.559 69 M HN 0.805 nan 8.290 nan 0.000 0.459 70 S N 1.144 116.961 115.700 0.195 0.000 2.611 70 S HA 0.842 5.310 4.470 -0.003 0.000 0.268 70 S C -1.038 173.776 174.600 0.355 0.000 1.156 70 S CA -0.940 57.401 58.200 0.233 0.000 0.817 70 S CB 1.485 64.790 63.200 0.176 0.000 1.122 70 S HN 0.776 nan 8.310 nan 0.000 0.466 71 V N -1.448 118.664 119.914 0.330 0.000 3.130 71 V HA 0.875 4.993 4.120 -0.003 0.000 0.310 71 V C -1.700 174.600 176.094 0.344 0.000 1.158 71 V CA -0.652 61.881 62.300 0.388 0.000 1.029 71 V CB 1.988 34.049 31.823 0.398 0.000 1.057 71 V HN 1.050 nan 8.190 nan 0.000 0.436 72 D N 0.917 121.503 120.400 0.309 0.000 2.473 72 D HA 0.390 5.028 4.640 -0.003 0.000 0.253 72 D C 0.597 176.962 176.300 0.107 0.000 1.233 72 D CA -0.471 53.655 54.000 0.210 0.000 0.908 72 D CB 2.033 42.988 40.800 0.258 0.000 1.170 72 D HN 0.711 nan 8.370 nan 0.000 0.558 73 K N 1.260 121.744 120.400 0.140 0.000 2.155 73 K HA -0.084 4.235 4.320 -0.003 0.000 0.203 73 K C 1.702 178.318 176.600 0.026 0.000 1.052 73 K CA 0.339 56.709 56.287 0.138 0.000 0.948 73 K CB -0.028 32.562 32.500 0.150 0.000 0.728 73 K HN 0.185 nan 8.250 nan 0.000 0.448 74 S N 1.641 117.355 115.700 0.024 0.000 2.423 74 S HA -0.132 4.337 4.470 -0.003 0.000 0.238 74 S C 1.670 176.247 174.600 -0.037 0.000 1.028 74 S CA 1.424 59.624 58.200 -0.001 0.000 1.000 74 S CB -0.220 62.988 63.200 0.012 0.000 0.797 74 S HN 0.471 nan 8.310 nan 0.000 0.487 75 I N -3.817 116.710 120.570 -0.071 0.000 4.102 75 I HA 0.477 4.645 4.170 -0.003 0.000 0.325 75 I C 0.266 176.212 176.117 -0.284 0.000 1.471 75 I CA -0.301 60.924 61.300 -0.126 0.000 1.133 75 I CB 0.372 38.332 38.000 -0.067 0.000 1.184 75 I HN -0.008 nan 8.210 nan 0.000 0.451 76 S N 0.873 116.305 115.700 -0.447 0.000 3.698 76 S HA -0.144 4.324 4.470 -0.003 0.000 0.338 76 S C 0.329 174.162 174.600 -1.279 0.000 1.089 76 S CA 1.172 58.740 58.200 -1.053 0.000 0.991 76 S CB -1.822 60.992 63.200 -0.643 0.000 0.909 76 S HN 0.753 nan 8.310 nan 0.000 0.485 77 T N 1.507 115.559 114.554 -0.837 0.000 2.829 77 T HA 0.737 5.085 4.350 -0.003 0.000 0.280 77 T C 0.145 174.635 174.700 -0.350 0.000 0.999 77 T CA 0.161 61.907 62.100 -0.589 0.000 0.983 77 T CB 1.819 70.382 68.868 -0.509 0.000 0.968 77 T HN 0.540 nan 8.240 nan 0.000 0.446 78 A N 2.743 125.466 122.820 -0.162 0.000 2.306 78 A HA 0.868 5.187 4.320 -0.003 0.000 0.330 78 A C -1.524 176.041 177.584 -0.031 0.000 1.146 78 A CA -0.585 51.539 52.037 0.144 0.000 0.827 78 A CB 0.665 19.914 19.000 0.416 0.000 1.178 78 A HN 0.840 nan 8.150 nan 0.000 0.490 79 Y N -0.398 120.123 120.300 0.368 0.000 2.524 79 Y HA 0.617 5.166 4.550 -0.003 0.000 0.347 79 Y C -0.681 175.114 175.900 -0.176 0.000 1.005 79 Y CA -0.771 57.407 58.100 0.131 0.000 1.025 79 Y CB 2.296 40.784 38.460 0.048 0.000 1.275 79 Y HN 0.591 nan 8.280 nan 0.000 0.460 80 L N 2.596 123.666 121.223 -0.255 0.000 2.385 80 L HA 0.556 4.895 4.340 -0.003 0.000 0.273 80 L C -1.166 175.544 176.870 -0.266 0.000 0.990 80 L CA -0.469 54.046 54.840 -0.541 0.000 0.821 80 L CB 2.055 43.427 42.059 -1.145 0.000 1.279 80 L HN 0.746 nan 8.230 nan 0.000 0.412 81 Q N 4.301 123.987 119.800 -0.191 0.000 2.304 81 Q HA 0.808 5.147 4.340 -0.003 0.000 0.270 81 Q C -2.041 173.894 176.000 -0.109 0.000 1.035 81 Q CA -0.460 55.270 55.803 -0.123 0.000 0.781 81 Q CB 1.721 30.407 28.738 -0.085 0.000 1.261 81 Q HN 0.746 nan 8.270 nan 0.000 0.444 82 L N 1.891 123.105 121.223 -0.015 0.000 2.469 82 L HA 0.575 4.913 4.340 -0.003 0.000 0.256 82 L C -1.052 175.819 176.870 0.002 0.000 1.006 82 L CA -0.707 54.129 54.840 -0.006 0.000 0.832 82 L CB 2.891 44.946 42.059 -0.007 0.000 1.421 82 L HN 0.654 nan 8.230 nan 0.000 0.410 83 Q N -0.482 119.326 119.800 0.014 0.000 2.456 83 Q HA 0.494 4.833 4.340 -0.003 0.000 0.284 83 Q C 0.300 176.315 176.000 0.025 0.000 1.061 83 Q CA -0.166 55.644 55.803 0.013 0.000 0.799 83 Q CB 2.523 31.267 28.738 0.011 0.000 1.445 83 Q HN 0.796 nan 8.270 nan 0.000 0.411 84 A N 0.668 123.497 122.820 0.015 0.000 1.927 84 A HA -0.229 4.090 4.320 -0.003 0.000 0.220 84 A C 1.747 179.357 177.584 0.044 0.000 1.185 84 A CA 2.627 54.676 52.037 0.021 0.000 0.639 84 A CB -0.781 18.221 19.000 0.004 0.000 0.820 84 A HN 0.734 nan 8.150 nan 0.000 0.451 85 S N -0.872 114.853 115.700 0.041 0.000 2.660 85 S HA -0.008 4.460 4.470 -0.003 0.000 0.223 85 S C 0.542 175.206 174.600 0.108 0.000 0.963 85 S CA 0.817 59.051 58.200 0.056 0.000 0.932 85 S CB -0.276 62.939 63.200 0.025 0.000 0.775 85 S HN 0.490 nan 8.310 nan 0.000 0.531 86 D N 1.689 122.167 120.400 0.130 0.000 2.349 86 D HA 0.073 4.711 4.640 -0.003 0.000 0.215 86 D C 0.084 176.560 176.300 0.293 0.000 1.016 86 D CA 0.348 54.484 54.000 0.227 0.000 0.870 86 D CB -0.112 40.777 40.800 0.149 0.000 0.917 86 D HN 0.348 nan 8.370 nan 0.000 0.524 87 T N 0.931 115.601 114.554 0.193 0.000 2.908 87 T HA 0.421 4.769 4.350 -0.003 0.000 0.301 87 T C 0.679 175.497 174.700 0.197 0.000 1.019 87 T CA 0.445 62.657 62.100 0.186 0.000 1.152 87 T CB 1.011 69.952 68.868 0.121 0.000 0.966 87 T HN 0.263 nan 8.240 nan 0.000 0.540 88 G N 1.895 110.826 108.800 0.218 0.000 2.324 88 G HA2 0.366 4.325 3.960 -0.003 0.000 0.293 88 G HA3 0.366 4.325 3.960 -0.003 0.000 0.293 88 G C -1.702 173.235 174.900 0.063 0.000 1.297 88 G CA -1.036 44.106 45.100 0.070 0.000 0.853 88 G HN 0.671 nan 8.290 nan 0.000 0.535 89 K N 0.041 120.380 120.400 -0.102 0.000 2.213 89 K HA 0.624 4.942 4.320 -0.003 0.000 0.270 89 K C -1.348 175.046 176.600 -0.343 0.000 1.002 89 K CA -0.604 55.590 56.287 -0.156 0.000 0.868 89 K CB 0.723 33.100 32.500 -0.206 0.000 1.093 89 K HN 0.405 nan 8.250 nan 0.000 0.454 90 Y N 3.804 124.006 120.300 -0.164 0.000 2.331 90 Y HA 0.337 4.886 4.550 -0.002 0.000 0.338 90 Y C -0.601 175.253 175.900 -0.076 0.000 0.992 90 Y CA -0.547 57.552 58.100 -0.002 0.000 1.121 90 Y CB 0.860 39.386 38.460 0.110 0.000 1.184 90 Y HN 0.386 nan 8.280 nan 0.000 0.469 91 F N 2.505 122.642 119.950 0.311 0.000 2.450 91 F HA 0.548 5.074 4.527 -0.002 0.000 0.332 91 F C 0.311 176.121 175.800 0.017 0.000 1.093 91 F CA -1.102 57.039 58.000 0.235 0.000 1.003 91 F CB 0.978 40.193 39.000 0.358 0.000 1.151 91 F HN 0.517 nan 8.300 nan 0.000 0.474 92 c N 0.641 119.161 118.600 -0.134 0.000 2.351 92 c HA 0.923 5.491 4.570 -0.003 0.000 0.359 92 c C -0.004 173.796 174.090 -0.483 0.000 1.193 92 c CA -0.511 55.360 56.329 -0.764 0.000 2.270 92 c CB 1.108 42.870 42.510 -1.247 0.000 2.369 92 c HN 0.939 nan 8.230 nan 0.000 0.553 93 T N 0.558 114.725 114.554 -0.644 0.000 2.932 93 T HA 0.455 4.803 4.350 -0.003 0.000 0.318 93 T C -1.194 173.324 174.700 -0.304 0.000 1.265 93 T CA -0.490 61.208 62.100 -0.671 0.000 1.036 93 T CB 1.234 69.146 68.868 -1.594 0.000 1.209 93 T HN 1.060 nan 8.240 nan 0.000 0.484 94 R N 3.653 124.054 120.500 -0.165 0.000 2.297 94 R HA 0.574 4.913 4.340 -0.003 0.000 0.308 94 R C -0.805 175.539 176.300 0.074 0.000 1.029 94 R CA -0.697 55.396 56.100 -0.012 0.000 0.929 94 R CB 0.623 30.859 30.300 -0.107 0.000 1.046 94 R HN 0.502 nan 8.270 nan 0.000 0.461 95 L N 5.370 126.631 121.223 0.063 0.000 2.313 95 L HA 0.205 4.543 4.340 -0.003 0.000 0.282 95 L C -1.202 175.591 176.870 -0.128 0.000 1.092 95 L CA 0.029 54.727 54.840 -0.238 0.000 0.831 95 L CB 0.417 42.272 42.059 -0.340 0.000 1.159 95 L HN 0.555 nan 8.230 nan 0.000 0.442 96 Y N 4.776 124.897 120.300 -0.298 0.000 2.334 96 Y HA 0.482 5.031 4.550 -0.003 0.000 0.328 96 Y C -0.585 175.060 175.900 -0.425 0.000 1.130 96 Y CA -0.670 57.182 58.100 -0.413 0.000 1.163 96 Y CB 1.562 39.649 38.460 -0.623 0.000 1.207 96 Y HN 0.577 nan 8.280 nan 0.000 0.471 97 L N 6.837 127.587 121.223 -0.790 0.000 2.255 97 L HA 0.451 4.789 4.340 -0.003 0.000 0.289 97 L C -1.794 174.760 176.870 -0.526 0.000 1.046 97 L CA -0.192 54.366 54.840 -0.470 0.000 0.816 97 L CB -0.576 41.278 42.059 -0.343 0.000 1.197 97 L HN 0.427 nan 8.230 nan 0.000 0.427 98 F N 3.860 123.791 119.950 -0.030 0.000 2.404 98 F HA 0.328 4.854 4.527 -0.001 0.000 0.358 98 F C 1.040 176.835 175.800 -0.009 0.000 1.120 98 F CA -0.232 57.799 58.000 0.052 0.000 1.144 98 F CB 0.914 39.967 39.000 0.089 0.000 1.133 98 F HN 0.542 nan 8.300 nan 0.000 0.495 99 E N 3.337 123.610 120.200 0.121 0.000 2.349 99 E HA 0.092 4.440 4.350 -0.003 0.000 0.201 99 E C -0.729 175.910 176.600 0.065 0.000 1.087 99 E CA -0.250 56.182 56.400 0.054 0.000 1.128 99 E CB -0.020 29.680 29.700 -0.001 0.000 1.188 99 E HN 0.385 nan 8.360 nan 0.000 0.445 100 F N 3.004 123.019 119.950 0.109 0.000 2.512 100 F HA -0.001 4.523 4.527 -0.004 0.000 0.350 100 F C 1.488 177.370 175.800 0.138 0.000 1.212 100 F CA -0.336 57.656 58.000 -0.013 0.000 1.099 100 F CB 0.259 39.149 39.000 -0.183 0.000 1.238 100 F HN 0.117 nan 8.300 nan 0.000 0.600 101 D N 2.073 122.597 120.400 0.205 0.000 2.216 101 D HA -0.045 4.594 4.640 -0.003 0.000 0.208 101 D C 0.420 176.856 176.300 0.228 0.000 0.960 101 D CA 0.668 54.787 54.000 0.199 0.000 0.861 101 D CB 0.454 41.258 40.800 0.006 0.000 0.985 101 D HN 0.343 nan 8.370 nan 0.000 0.493 102 L N 0.337 121.631 121.223 0.118 0.000 2.333 102 L HA 0.395 4.734 4.340 -0.003 0.000 0.280 102 L C -1.576 175.344 176.870 0.084 0.000 1.004 102 L CA -0.740 54.173 54.840 0.123 0.000 0.820 102 L CB 1.675 43.721 42.059 -0.022 0.000 1.247 102 L HN -0.069 nan 8.230 nan 0.000 0.416 103 W N 2.556 123.862 121.300 0.010 0.000 2.819 103 W HA 0.607 5.266 4.660 -0.001 0.000 0.337 103 W C 0.620 177.174 176.519 0.058 0.000 1.077 103 W CA -0.361 56.992 57.345 0.013 0.000 1.226 103 W CB 1.662 31.097 29.460 -0.041 0.000 1.419 103 W HN 0.558 nan 8.180 nan 0.000 0.502 104 G N 1.691 110.667 108.800 0.293 0.000 2.750 104 G HA2 0.118 4.076 3.960 -0.003 0.000 0.250 104 G HA3 0.118 4.076 3.960 -0.003 0.000 0.250 104 G C 0.744 175.864 174.900 0.368 0.000 1.230 104 G CA -0.221 45.029 45.100 0.251 0.000 0.883 104 G HN 0.555 nan 8.290 nan 0.000 0.573 105 Q N -0.214 119.734 119.800 0.247 0.000 2.424 105 Q HA 0.258 4.597 4.340 -0.003 0.000 0.204 105 Q C 0.794 176.906 176.000 0.188 0.000 0.933 105 Q CA 0.904 56.848 55.803 0.234 0.000 0.929 105 Q CB -0.013 28.805 28.738 0.133 0.000 1.037 105 Q HN 1.910 nan 8.270 nan 0.000 0.511 106 G N 0.579 109.420 108.800 0.068 0.000 3.067 106 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.686 106 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.686 106 G C -0.983 173.837 174.900 -0.134 0.000 1.119 106 G CA -0.300 44.586 45.100 -0.356 0.000 0.790 106 G HN 0.123 nan 8.290 nan 0.000 0.605 107 T N 4.791 119.300 114.554 -0.075 0.000 2.758 107 T HA 0.597 4.946 4.350 -0.003 0.000 0.285 107 T C 0.881 175.616 174.700 0.059 0.000 0.981 107 T CA -0.526 61.595 62.100 0.036 0.000 0.965 107 T CB 0.826 69.763 68.868 0.114 0.000 0.927 107 T HN 0.503 nan 8.240 nan 0.000 0.448 108 M N 4.213 123.841 119.600 0.047 0.000 2.216 108 M HA 0.472 4.951 4.480 -0.003 0.000 0.356 108 M C -0.350 176.019 176.300 0.115 0.000 1.205 108 M CA -0.219 55.131 55.300 0.082 0.000 1.122 108 M CB 0.773 33.407 32.600 0.056 0.000 1.571 108 M HN 0.477 nan 8.290 nan 0.000 0.464 109 I N 3.979 124.652 120.570 0.171 0.000 2.498 109 I HA 0.432 4.601 4.170 -0.003 0.000 0.290 109 I C -1.124 175.085 176.117 0.154 0.000 1.032 109 I CA -0.850 60.536 61.300 0.144 0.000 1.073 109 I CB 2.370 40.446 38.000 0.126 0.000 1.251 109 I HN 0.487 nan 8.210 nan 0.000 0.426 110 L N 7.963 129.262 121.223 0.128 0.000 2.381 110 L HA 0.629 4.968 4.340 -0.003 0.000 0.274 110 L C -1.191 175.749 176.870 0.118 0.000 0.988 110 L CA -0.411 54.513 54.840 0.140 0.000 0.824 110 L CB 1.841 44.007 42.059 0.178 0.000 1.263 110 L HN 0.311 nan 8.230 nan 0.000 0.410 111 V N 4.108 124.080 119.914 0.097 0.000 2.334 111 V HA 0.797 4.916 4.120 -0.003 0.000 0.281 111 V C -0.136 175.981 176.094 0.039 0.000 1.016 111 V CA -0.225 62.113 62.300 0.062 0.000 0.832 111 V CB 1.001 32.852 31.823 0.048 0.000 0.999 111 V HN 0.843 nan 8.190 nan 0.000 0.439 112 S N 3.025 118.738 115.700 0.021 0.000 2.556 112 S HA 0.509 4.977 4.470 -0.003 0.000 0.271 112 S C 0.383 174.930 174.600 -0.088 0.000 1.135 112 S CA 0.097 58.263 58.200 -0.056 0.000 0.858 112 S CB 2.333 65.484 63.200 -0.080 0.000 1.114 112 S HN 0.756 nan 8.310 nan 0.000 0.468 113 S N 1.693 117.308 115.700 -0.142 0.000 2.554 113 S HA 0.367 4.836 4.470 -0.003 0.000 0.226 113 S C 1.042 175.515 174.600 -0.211 0.000 0.980 113 S CA -0.121 58.001 58.200 -0.130 0.000 0.939 113 S CB -0.204 62.945 63.200 -0.086 0.000 0.832 113 S HN 1.178 nan 8.310 nan 0.000 0.486 114 G N 2.719 111.267 108.800 -0.419 0.000 2.391 114 G HA2 0.358 4.316 3.960 -0.003 0.000 0.234 114 G HA3 0.358 4.316 3.960 -0.003 0.000 0.234 114 G C 0.172 174.874 174.900 -0.329 0.000 1.284 114 G CA 0.218 44.949 45.100 -0.615 0.000 0.873 114 G HN 0.434 nan 8.290 nan 0.000 0.549 115 T N -0.900 113.577 114.554 -0.130 0.000 2.950 115 T HA 0.556 4.904 4.350 -0.003 0.000 0.288 115 T C 0.455 175.276 174.700 0.202 0.000 1.035 115 T CA -0.701 61.431 62.100 0.053 0.000 1.028 115 T CB 1.452 70.344 68.868 0.040 0.000 1.109 115 T HN 0.410 nan 8.240 nan 0.000 0.514 116 T N 2.371 117.085 114.554 0.267 0.000 2.933 116 T HA 0.202 4.551 4.350 -0.003 0.000 0.306 116 T C -0.066 174.791 174.700 0.262 0.000 1.045 116 T CA 0.333 62.624 62.100 0.318 0.000 1.143 116 T CB -0.069 68.922 68.868 0.205 0.000 1.003 116 T HN 0.593 nan 8.240 nan 0.000 0.540 117 K N 1.462 122.057 120.400 0.325 0.000 2.501 117 K HA 0.524 4.842 4.320 -0.003 0.000 0.252 117 K C 0.112 176.851 176.600 0.233 0.000 0.934 117 K CA -0.709 55.715 56.287 0.228 0.000 0.797 117 K CB 1.698 34.296 32.500 0.164 0.000 1.270 117 K HN 0.744 nan 8.250 nan 0.000 0.431 118 G N 3.207 112.109 108.800 0.169 0.000 2.539 118 G HA2 0.363 4.321 3.960 -0.003 0.000 0.258 118 G HA3 0.363 4.321 3.960 -0.003 0.000 0.258 118 G C -2.523 172.382 174.900 0.009 0.000 1.202 118 G CA -0.912 44.261 45.100 0.121 0.000 0.851 118 G HN 0.372 nan 8.290 nan 0.000 0.556 119 P HA 0.320 nan 4.420 nan 0.000 0.290 119 P C -0.420 176.800 177.300 -0.135 0.000 1.275 119 P CA -0.528 62.525 63.100 -0.079 0.000 0.841 119 P CB 1.898 33.502 31.700 -0.160 0.000 1.042 120 S N 0.581 116.163 115.700 -0.197 0.000 2.562 120 S HA 0.340 4.808 4.470 -0.003 0.000 0.275 120 S C -0.057 174.170 174.600 -0.623 0.000 1.281 120 S CA -0.452 57.495 58.200 -0.421 0.000 1.045 120 S CB 0.268 63.145 63.200 -0.539 0.000 0.962 120 S HN 0.188 nan 8.310 nan 0.000 0.503 121 V N 5.034 124.587 119.914 -0.601 0.000 2.357 121 V HA 0.482 4.601 4.120 -0.003 0.000 0.284 121 V C -1.069 174.748 176.094 -0.461 0.000 1.018 121 V CA -0.574 61.448 62.300 -0.463 0.000 0.841 121 V CB 0.459 32.134 31.823 -0.246 0.000 0.991 121 V HN 0.670 nan 8.190 nan 0.000 0.437 122 F N 6.358 126.311 119.950 0.005 0.000 2.469 122 F HA 0.641 5.166 4.527 -0.003 0.000 0.332 122 F C -2.073 173.743 175.800 0.026 0.000 1.103 122 F CA -3.241 54.768 58.000 0.015 0.000 0.979 122 F CB 1.641 40.651 39.000 0.018 0.000 1.137 122 F HN 0.280 nan 8.300 nan 0.000 0.463 123 P HA 0.272 nan 4.420 nan 0.000 0.279 123 P C -0.816 176.577 177.300 0.155 0.000 1.239 123 P CA -0.243 62.956 63.100 0.164 0.000 0.789 123 P CB 1.372 33.156 31.700 0.141 0.000 0.933 124 L N 2.120 123.436 121.223 0.154 0.000 2.417 124 L HA 0.421 4.759 4.340 -0.003 0.000 0.258 124 L C 0.870 177.805 176.870 0.109 0.000 1.088 124 L CA -0.867 54.044 54.840 0.118 0.000 0.975 124 L CB 0.427 42.552 42.059 0.109 0.000 1.341 124 L HN 0.377 nan 8.230 nan 0.000 0.431 125 A N 4.384 127.261 122.820 0.093 0.000 2.540 125 A HA 0.428 4.746 4.320 -0.003 0.000 0.239 125 A C -1.858 175.767 177.584 0.068 0.000 1.061 125 A CA -0.678 51.411 52.037 0.087 0.000 0.758 125 A CB -0.398 18.644 19.000 0.070 0.000 0.991 125 A HN 0.386 nan 8.150 nan 0.000 0.502 135 T N -0.405 114.152 114.554 0.006 0.000 2.816 135 T HA 0.691 5.039 4.350 -0.003 0.000 0.282 135 T C -0.018 174.687 174.700 0.009 0.000 0.993 135 T CA 0.475 62.578 62.100 0.005 0.000 0.994 135 T CB 1.846 70.714 68.868 0.001 0.000 1.025 135 T HN 1.683 nan 8.240 nan 0.000 0.529 136 A N 0.373 123.198 122.820 0.008 0.000 2.429 136 A HA 0.745 5.064 4.320 -0.003 0.000 0.289 136 A C -0.154 177.428 177.584 -0.002 0.000 1.043 136 A CA -0.762 51.283 52.037 0.012 0.000 0.722 136 A CB 0.862 19.879 19.000 0.028 0.000 1.243 136 A HN 1.360 nan 8.150 nan 0.000 0.415 137 A N 2.559 125.379 122.820 0.001 0.000 2.366 137 A HA 0.689 5.007 4.320 -0.003 0.000 0.272 137 A C 0.263 177.843 177.584 -0.007 0.000 1.135 137 A CA -0.026 52.006 52.037 -0.009 0.000 0.804 137 A CB -0.249 18.758 19.000 0.012 0.000 1.064 137 A HN 1.855 nan 8.150 nan 0.000 0.499 138 L N 1.146 122.343 121.223 -0.043 0.000 2.348 138 L HA 1.093 5.432 4.340 -0.003 0.000 0.258 138 L C 0.428 177.316 176.870 0.030 0.000 1.208 138 L CA -0.533 54.303 54.840 -0.006 0.000 1.241 138 L CB 0.734 42.786 42.059 -0.011 0.000 1.742 138 L HN 1.471 nan 8.230 nan 0.000 0.544 139 G N -1.597 107.298 108.800 0.159 0.000 2.325 139 G HA2 0.208 4.166 3.960 -0.003 0.000 0.285 139 G HA3 0.208 4.166 3.960 -0.003 0.000 0.285 139 G C -1.896 173.226 174.900 0.370 0.000 1.303 139 G CA -0.231 45.102 45.100 0.389 0.000 0.970 139 G HN 0.821 nan 8.290 nan 0.000 0.490 140 c N -0.363 118.411 118.600 0.290 0.000 2.431 140 c HA 0.683 5.251 4.570 -0.003 0.000 0.321 140 c C 0.005 174.151 174.090 0.092 0.000 1.202 140 c CA -0.504 55.898 56.329 0.122 0.000 1.398 140 c CB 0.449 42.936 42.510 -0.039 0.000 2.047 140 c HN 0.979 nan 8.230 nan 0.000 0.465 141 L N 5.337 126.618 121.223 0.098 0.000 2.255 141 L HA 0.674 5.012 4.340 -0.003 0.000 0.289 141 L C -0.555 176.335 176.870 0.033 0.000 1.046 141 L CA 0.327 55.225 54.840 0.096 0.000 0.816 141 L CB 0.708 42.866 42.059 0.164 0.000 1.197 141 L HN 0.505 nan 8.230 nan 0.000 0.427 142 V N 5.373 125.300 119.914 0.022 0.000 2.364 142 V HA 0.424 4.542 4.120 -0.003 0.000 0.272 142 V C 0.115 176.257 176.094 0.081 0.000 1.036 142 V CA -0.540 61.744 62.300 -0.026 0.000 0.880 142 V CB 0.935 32.724 31.823 -0.056 0.000 0.991 142 V HN 0.743 nan 8.190 nan 0.000 0.460 143 K N 3.224 123.626 120.400 0.002 0.000 2.345 143 K HA 0.417 4.735 4.320 -0.003 0.000 0.255 143 K C -0.953 175.700 176.600 0.088 0.000 0.934 143 K CA -0.553 55.773 56.287 0.065 0.000 0.801 143 K CB 0.995 33.532 32.500 0.060 0.000 1.137 143 K HN 0.753 nan 8.250 nan 0.000 0.424 144 D N 3.074 123.524 120.400 0.083 0.000 3.437 144 D HA -0.225 4.413 4.640 -0.003 0.000 0.243 144 D C -1.349 175.008 176.300 0.094 0.000 1.104 144 D CA 1.187 55.211 54.000 0.040 0.000 1.009 144 D CB -0.966 39.862 40.800 0.047 0.000 0.937 144 D HN 0.487 nan 8.370 nan 0.000 0.417 145 Y N -0.771 119.546 120.300 0.027 0.000 2.512 145 Y HA 0.790 5.338 4.550 -0.003 0.000 0.348 145 Y C -1.471 174.575 175.900 0.243 0.000 0.990 145 Y CA -1.680 56.391 58.100 -0.048 0.000 1.033 145 Y CB 1.656 39.852 38.460 -0.439 0.000 1.259 145 Y HN 0.014 nan 8.280 nan 0.000 0.461 146 F N 5.211 125.314 119.950 0.254 0.000 2.604 146 F HA 0.717 5.242 4.527 -0.003 0.000 0.316 146 F C -2.938 173.099 175.800 0.396 0.000 1.136 146 F CA -2.162 56.036 58.000 0.330 0.000 0.989 146 F CB 2.604 41.710 39.000 0.177 0.000 1.258 146 F HN 0.447 nan 8.300 nan 0.000 0.451 147 P HA 0.230 nan 4.420 nan 0.000 0.310 147 P C -0.898 176.353 177.300 -0.083 0.000 1.309 147 P CA -0.323 62.339 63.100 -0.731 0.000 0.769 147 P CB 1.030 32.196 31.700 -0.890 0.000 1.327 148 E N 0.172 120.160 120.200 -0.353 0.000 2.438 148 E HA 0.097 4.445 4.350 -0.003 0.000 0.261 148 E C -1.753 174.788 176.600 -0.098 0.000 1.103 148 E CA -0.455 55.811 56.400 -0.224 0.000 0.959 148 E CB -0.597 28.862 29.700 -0.401 0.000 0.958 148 E HN 0.424 nan 8.360 nan 0.000 0.447 149 P HA 0.275 nan 4.420 nan 0.000 0.287 149 P C -0.971 176.301 177.300 -0.046 0.000 1.292 149 P CA -0.681 62.392 63.100 -0.046 0.000 0.879 149 P CB 1.332 32.989 31.700 -0.071 0.000 1.214 150 V N -1.303 118.500 119.914 -0.185 0.000 2.555 150 V HA 0.773 4.891 4.120 -0.003 0.000 0.302 150 V C -0.263 175.737 176.094 -0.156 0.000 1.038 150 V CA -0.368 61.784 62.300 -0.247 0.000 0.887 150 V CB 1.236 32.733 31.823 -0.543 0.000 0.991 150 V HN 0.812 nan 8.190 nan 0.000 0.434 151 T N 2.507 116.985 114.554 -0.126 0.000 2.943 151 T HA 0.827 5.176 4.350 -0.003 0.000 0.284 151 T C -0.542 174.086 174.700 -0.120 0.000 1.015 151 T CA -0.713 61.329 62.100 -0.097 0.000 1.042 151 T CB 1.627 70.450 68.868 -0.076 0.000 1.055 151 T HN 1.166 nan 8.240 nan 0.000 0.500 152 V N 2.233 122.084 119.914 -0.103 0.000 2.655 152 V HA 0.639 4.757 4.120 -0.003 0.000 0.301 152 V C -0.107 175.909 176.094 -0.131 0.000 1.082 152 V CA -0.790 61.417 62.300 -0.155 0.000 0.899 152 V CB 1.568 33.306 31.823 -0.141 0.000 1.014 152 V HN 1.328 nan 8.190 nan 0.000 0.429 153 S N 3.017 118.599 115.700 -0.196 0.000 2.677 153 S HA 0.872 5.340 4.470 -0.003 0.000 0.304 153 S C -1.535 172.901 174.600 -0.273 0.000 1.108 153 S CA -0.722 57.416 58.200 -0.105 0.000 0.944 153 S CB 2.103 65.281 63.200 -0.038 0.000 1.127 153 S HN 0.509 nan 8.310 nan 0.000 0.511 154 W N 0.301 121.585 121.300 -0.026 0.000 2.761 154 W HA 0.535 5.193 4.660 -0.003 0.000 0.340 154 W C 0.081 176.597 176.519 -0.006 0.000 1.072 154 W CA -0.381 56.947 57.345 -0.028 0.000 1.215 154 W CB 0.674 30.095 29.460 -0.064 0.000 1.420 154 W HN 0.819 nan 8.180 nan 0.000 0.519 155 N N 0.973 119.825 118.700 0.254 0.000 2.678 155 N HA -0.254 4.484 4.740 -0.003 0.000 0.249 155 N C 0.105 175.675 175.510 0.100 0.000 1.119 155 N CA 1.783 54.939 53.050 0.176 0.000 0.718 155 N CB -1.662 36.946 38.487 0.201 0.000 1.060 155 N HN 0.514 nan 8.380 nan 0.000 0.552 156 S N -3.240 112.495 115.700 0.058 0.000 3.672 156 S HA -0.086 4.382 4.470 -0.003 0.000 0.319 156 S C 1.270 175.891 174.600 0.035 0.000 1.151 156 S CA 1.475 59.691 58.200 0.026 0.000 0.911 156 S CB -1.593 61.620 63.200 0.022 0.000 0.939 156 S HN 1.627 nan 8.310 nan 0.000 0.524 157 G N -0.172 108.663 108.800 0.058 0.000 2.199 157 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.254 157 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.254 157 G C 0.968 175.910 174.900 0.070 0.000 0.982 157 G CA 0.968 46.106 45.100 0.062 0.000 0.632 157 G HN 1.785 nan 8.290 nan 0.000 0.529 158 A N -0.798 122.068 122.820 0.077 0.000 2.070 158 A HA 0.472 4.790 4.320 -0.003 0.000 0.220 158 A C 1.263 178.895 177.584 0.080 0.000 1.159 158 A CA 1.678 53.758 52.037 0.072 0.000 0.656 158 A CB 0.026 19.071 19.000 0.075 0.000 0.800 158 A HN 1.287 nan 8.150 nan 0.000 0.453 159 L N 0.370 121.657 121.223 0.107 0.000 2.318 159 L HA 0.387 4.725 4.340 -0.003 0.000 0.277 159 L C 1.033 177.950 176.870 0.078 0.000 1.008 159 L CA 0.373 55.266 54.840 0.089 0.000 0.846 159 L CB 1.659 43.781 42.059 0.106 0.000 1.220 159 L HN 0.325 nan 8.230 nan 0.000 0.423 160 T N -1.809 112.771 114.554 0.043 0.000 3.026 160 T HA 0.171 4.519 4.350 -0.003 0.000 0.245 160 T C 0.712 175.418 174.700 0.010 0.000 1.004 160 T CA 0.458 62.582 62.100 0.040 0.000 1.069 160 T CB -0.018 68.872 68.868 0.036 0.000 1.005 160 T HN 0.523 nan 8.240 nan 0.000 0.472 161 S N 0.759 116.454 115.700 -0.007 0.000 2.584 161 S HA 0.548 5.016 4.470 -0.003 0.000 0.273 161 S C 1.391 175.957 174.600 -0.057 0.000 1.311 161 S CA -0.057 58.130 58.200 -0.021 0.000 1.034 161 S CB 0.584 63.775 63.200 -0.014 0.000 0.939 161 S HN 1.423 nan 8.310 nan 0.000 0.513 162 G N 0.256 109.022 108.800 -0.057 0.000 2.153 162 G HA2 -0.207 3.752 3.960 -0.003 0.000 0.252 162 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.252 162 G C -0.117 174.705 174.900 -0.130 0.000 0.994 162 G CA 0.049 45.096 45.100 -0.089 0.000 0.698 162 G HN 1.231 nan 8.290 nan 0.000 0.521 163 V N 1.534 121.405 119.914 -0.072 0.000 2.293 163 V HA 0.486 4.605 4.120 -0.003 0.000 0.275 163 V C 0.269 176.425 176.094 0.103 0.000 1.021 163 V CA -0.819 61.464 62.300 -0.027 0.000 0.815 163 V CB 1.361 33.207 31.823 0.038 0.000 1.025 163 V HN 0.450 nan 8.190 nan 0.000 0.448 164 H N 2.976 122.052 119.070 0.011 0.000 2.569 164 H HA 0.639 5.194 4.556 -0.002 0.000 0.357 164 H C -1.080 174.313 175.328 0.108 0.000 1.153 164 H CA -0.399 55.641 56.048 -0.012 0.000 1.193 164 H CB 2.176 31.867 29.762 -0.119 0.000 1.602 164 H HN 0.580 nan 8.280 nan 0.000 0.523 165 T N 4.975 119.235 114.554 -0.490 0.000 2.921 165 T HA 0.242 4.590 4.350 -0.003 0.000 0.297 165 T C -0.899 173.513 174.700 -0.481 0.000 1.013 165 T CA -0.504 61.483 62.100 -0.189 0.000 0.990 165 T CB 0.543 69.391 68.868 -0.032 0.000 1.023 165 T HN 0.256 nan 8.240 nan 0.000 0.447 166 F N 4.095 123.862 119.950 -0.306 0.000 2.375 166 F HA 0.443 4.968 4.527 -0.003 0.000 0.333 166 F C -1.399 174.363 175.800 -0.063 0.000 1.104 166 F CA -2.071 55.799 58.000 -0.217 0.000 1.149 166 F CB 0.242 39.191 39.000 -0.085 0.000 1.190 166 F HN 0.335 nan 8.300 nan 0.000 0.533 167 P HA 0.107 nan 4.420 nan 0.000 0.270 167 P C -1.138 176.269 177.300 0.177 0.000 1.216 167 P CA -0.174 62.999 63.100 0.122 0.000 0.788 167 P CB 0.364 32.139 31.700 0.124 0.000 0.883 168 A N 1.068 123.983 122.820 0.158 0.000 2.355 168 A HA 0.551 4.869 4.320 -0.003 0.000 0.324 168 A C -0.624 177.079 177.584 0.198 0.000 1.117 168 A CA -0.696 51.454 52.037 0.188 0.000 0.785 168 A CB 1.164 20.288 19.000 0.207 0.000 1.254 168 A HN 0.282 nan 8.150 nan 0.000 0.453 169 V N 2.297 122.309 119.914 0.164 0.000 2.383 169 V HA 0.215 4.333 4.120 -0.003 0.000 0.275 169 V C -0.012 176.127 176.094 0.075 0.000 1.036 169 V CA -0.336 62.031 62.300 0.112 0.000 0.889 169 V CB 1.078 32.939 31.823 0.063 0.000 0.985 169 V HN 0.728 nan 8.190 nan 0.000 0.459 170 L N 5.661 126.901 121.223 0.029 0.000 2.423 170 L HA 0.340 4.679 4.340 -0.003 0.000 0.249 170 L C 0.667 177.435 176.870 -0.170 0.000 1.276 170 L CA 0.319 55.035 54.840 -0.206 0.000 1.199 170 L CB -0.465 41.468 42.059 -0.211 0.000 1.407 170 L HN 0.724 nan 8.230 nan 0.000 0.410 171 Q N 0.930 120.644 119.800 -0.143 0.000 2.342 171 Q HA -0.092 4.247 4.340 -0.003 0.000 0.330 171 Q C 1.629 177.564 176.000 -0.108 0.000 1.117 171 Q CA 0.888 56.633 55.803 -0.096 0.000 1.010 171 Q CB 0.619 29.310 28.738 -0.078 0.000 1.204 171 Q HN 0.677 nan 8.270 nan 0.000 0.400 172 S N 1.010 116.667 115.700 -0.071 0.000 2.421 172 S HA -0.269 4.200 4.470 -0.003 0.000 0.239 172 S C 1.790 176.340 174.600 -0.084 0.000 1.054 172 S CA 1.628 59.788 58.200 -0.066 0.000 1.035 172 S CB -0.300 62.874 63.200 -0.043 0.000 0.840 172 S HN 0.845 nan 8.310 nan 0.000 0.475 173 S N 0.445 116.091 115.700 -0.089 0.000 2.440 173 S HA 0.073 4.541 4.470 -0.003 0.000 0.238 173 S C 1.651 176.165 174.600 -0.144 0.000 1.010 173 S CA 1.157 59.298 58.200 -0.098 0.000 0.972 173 S CB -0.743 62.407 63.200 -0.084 0.000 0.774 173 S HN 1.047 nan 8.310 nan 0.000 0.501 174 G N 0.262 108.951 108.800 -0.185 0.000 2.141 174 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.242 174 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.242 174 G C -0.189 174.513 174.900 -0.329 0.000 0.982 174 G CA 0.290 45.231 45.100 -0.265 0.000 0.662 174 G HN 0.564 nan 8.290 nan 0.000 0.527 175 L N -0.735 120.328 121.223 -0.267 0.000 2.341 175 L HA 0.720 5.059 4.340 -0.003 0.000 0.267 175 L C 0.070 176.732 176.870 -0.347 0.000 1.009 175 L CA -1.646 53.068 54.840 -0.209 0.000 0.819 175 L CB 1.418 43.422 42.059 -0.090 0.000 1.323 175 L HN 0.067 nan 8.230 nan 0.000 0.425 176 Y N -0.146 119.967 120.300 -0.313 0.000 2.376 176 Y HA 0.542 5.090 4.550 -0.003 0.000 0.325 176 Y C 0.383 175.922 175.900 -0.602 0.000 1.199 176 Y CA -0.303 57.491 58.100 -0.509 0.000 1.206 176 Y CB 1.830 39.798 38.460 -0.819 0.000 1.229 176 Y HN 0.429 nan 8.280 nan 0.000 0.480 177 S N 2.006 117.649 115.700 -0.094 0.000 2.595 177 S HA 0.807 5.275 4.470 -0.003 0.000 0.281 177 S C -1.565 173.144 174.600 0.181 0.000 1.117 177 S CA -0.752 57.492 58.200 0.073 0.000 0.873 177 S CB 1.819 65.063 63.200 0.073 0.000 1.108 177 S HN 0.517 nan 8.310 nan 0.000 0.477 178 L N -0.585 120.790 121.223 0.254 0.000 2.502 178 L HA 1.020 5.358 4.340 -0.003 0.000 0.253 178 L C -0.667 176.279 176.870 0.126 0.000 1.070 178 L CA -0.725 54.230 54.840 0.190 0.000 0.871 178 L CB 1.237 43.428 42.059 0.220 0.000 1.487 178 L HN 0.656 nan 8.230 nan 0.000 0.408 179 S N -0.837 114.922 115.700 0.098 0.000 2.595 179 S HA 0.867 5.335 4.470 -0.003 0.000 0.281 179 S C -0.716 173.979 174.600 0.158 0.000 1.117 179 S CA -0.343 57.902 58.200 0.074 0.000 0.873 179 S CB 1.438 64.629 63.200 -0.014 0.000 1.108 179 S HN 1.150 nan 8.310 nan 0.000 0.477 180 S N 0.868 116.685 115.700 0.195 0.000 2.756 180 S HA 0.556 5.024 4.470 -0.003 0.000 0.303 180 S C -0.902 173.940 174.600 0.402 0.000 1.135 180 S CA -0.613 57.771 58.200 0.307 0.000 1.066 180 S CB 0.884 64.253 63.200 0.283 0.000 1.008 180 S HN 1.155 nan 8.310 nan 0.000 0.482 181 V N 5.415 125.517 119.914 0.313 0.000 2.612 181 V HA 0.803 4.921 4.120 -0.003 0.000 0.301 181 V C -0.924 175.151 176.094 -0.032 0.000 1.046 181 V CA -0.304 62.093 62.300 0.161 0.000 0.946 181 V CB 1.780 33.697 31.823 0.157 0.000 1.003 181 V HN 0.732 nan 8.190 nan 0.000 0.459 182 V N 5.990 125.712 119.914 -0.320 0.000 2.349 182 V HA 0.372 4.490 4.120 -0.003 0.000 0.284 182 V C 0.192 176.105 176.094 -0.302 0.000 1.014 182 V CA -0.211 61.797 62.300 -0.488 0.000 0.826 182 V CB 2.038 33.191 31.823 -1.115 0.000 1.009 182 V HN 1.081 nan 8.190 nan 0.000 0.431 183 T N 3.390 117.851 114.554 -0.155 0.000 2.794 183 T HA 0.660 5.008 4.350 -0.003 0.000 0.296 183 T C -0.287 174.356 174.700 -0.095 0.000 0.949 183 T CA -0.416 61.630 62.100 -0.090 0.000 1.101 183 T CB 1.099 69.948 68.868 -0.031 0.000 0.905 183 T HN 0.715 nan 8.240 nan 0.000 0.516 184 V N 0.306 120.187 119.914 -0.056 0.000 3.160 184 V HA 0.841 4.959 4.120 -0.003 0.000 0.310 184 V C -2.882 173.229 176.094 0.028 0.000 1.181 184 V CA -2.743 59.553 62.300 -0.007 0.000 1.047 184 V CB 1.248 33.101 31.823 0.051 0.000 1.068 184 V HN 0.664 nan 8.190 nan 0.000 0.441 191 T N 0.683 115.169 114.554 -0.113 0.000 2.963 191 T HA 0.649 4.998 4.350 -0.003 0.000 0.328 191 T C -0.877 173.728 174.700 -0.159 0.000 1.048 191 T CA -0.137 61.894 62.100 -0.116 0.000 1.033 191 T CB 0.921 69.750 68.868 -0.065 0.000 1.010 191 T HN 0.946 nan 8.240 nan 0.000 0.469 192 Q N 1.667 121.322 119.800 -0.242 0.000 2.721 192 Q HA 0.379 4.718 4.340 -0.003 0.000 0.282 192 Q C 0.839 176.660 176.000 -0.299 0.000 0.932 192 Q CA -0.339 55.303 55.803 -0.269 0.000 0.816 192 Q CB 0.285 28.800 28.738 -0.372 0.000 1.506 192 Q HN 0.463 nan 8.270 nan 0.000 0.399 193 T N -0.838 113.639 114.554 -0.128 0.000 2.612 193 T HA 0.021 4.369 4.350 -0.003 0.000 0.259 193 T C -0.078 174.718 174.700 0.161 0.000 1.065 193 T CA 1.255 63.360 62.100 0.008 0.000 1.167 193 T CB -0.465 68.441 68.868 0.063 0.000 0.863 193 T HN 0.719 nan 8.240 nan 0.000 0.407 194 Y N 1.319 121.687 120.300 0.114 0.000 2.916 194 Y HA -0.054 4.494 4.550 -0.003 0.000 0.095 194 Y C -0.376 175.698 175.900 0.291 0.000 2.013 194 Y CA -1.021 57.197 58.100 0.197 0.000 1.039 194 Y CB -2.350 36.197 38.460 0.146 0.000 1.689 194 Y HN 0.502 nan 8.280 nan 0.000 0.322 195 I N 1.742 122.557 120.570 0.408 0.000 2.406 195 I HA 0.437 4.605 4.170 -0.003 0.000 0.290 195 I C 0.380 176.467 176.117 -0.050 0.000 0.999 195 I CA -0.874 60.545 61.300 0.198 0.000 1.124 195 I CB 1.833 39.889 38.000 0.093 0.000 1.289 195 I HN 0.570 nan 8.210 nan 0.000 0.441 196 c N 4.177 122.487 118.600 -0.484 0.000 2.347 196 c HA 0.537 5.105 4.570 -0.003 0.000 0.353 196 c C -0.162 173.582 174.090 -0.577 0.000 1.273 196 c CA -0.629 55.014 56.329 -1.144 0.000 1.861 196 c CB -0.901 40.556 42.510 -1.754 0.000 2.420 196 c HN 0.858 nan 8.230 nan 0.000 0.542 197 N N 3.447 121.848 118.700 -0.498 0.000 2.469 197 N HA 0.552 5.291 4.740 -0.003 0.000 0.253 197 N C -0.980 174.369 175.510 -0.268 0.000 0.970 197 N CA -0.529 52.350 53.050 -0.285 0.000 0.940 197 N CB 1.713 40.089 38.487 -0.185 0.000 1.128 197 N HN 0.616 nan 8.380 nan 0.000 0.503 198 V N 1.966 121.746 119.914 -0.224 0.000 2.435 198 V HA 0.450 4.569 4.120 -0.003 0.000 0.290 198 V C -0.264 175.740 176.094 -0.149 0.000 1.030 198 V CA -0.745 61.434 62.300 -0.202 0.000 0.881 198 V CB 1.412 33.107 31.823 -0.213 0.000 0.983 198 V HN 0.679 nan 8.190 nan 0.000 0.445 199 N N 2.333 120.952 118.700 -0.136 0.000 2.410 199 N HA 0.322 5.061 4.740 -0.003 0.000 0.287 199 N C -1.141 174.324 175.510 -0.075 0.000 1.044 199 N CA -0.447 52.545 53.050 -0.097 0.000 0.881 199 N CB 1.423 39.854 38.487 -0.094 0.000 1.405 199 N HN 0.900 nan 8.380 nan 0.000 0.490 200 H N 3.525 122.492 119.070 -0.173 0.000 2.569 200 H HA 0.227 4.781 4.556 -0.003 0.000 0.247 200 H C 0.070 175.327 175.328 -0.118 0.000 1.346 200 H CA -0.234 55.699 56.048 -0.191 0.000 1.502 200 H CB 0.670 30.296 29.762 -0.227 0.000 1.512 200 H HN 0.520 nan 8.280 nan 0.000 0.502 201 K N 1.874 122.107 120.400 -0.277 0.000 2.211 201 K HA -0.069 4.249 4.320 -0.003 0.000 0.204 201 K C -1.040 175.358 176.600 -0.336 0.000 1.047 201 K CA 1.123 57.263 56.287 -0.246 0.000 0.935 201 K CB -0.423 31.982 32.500 -0.159 0.000 0.728 201 K HN 0.451 nan 8.250 nan 0.000 0.452 202 P HA -0.182 nan 4.420 nan 0.000 0.217 202 P C 0.941 178.065 177.300 -0.293 0.000 1.148 202 P CA 1.544 64.395 63.100 -0.415 0.000 0.828 202 P CB 0.070 31.491 31.700 -0.465 0.000 0.783 203 S N -3.433 112.060 115.700 -0.346 0.000 2.554 203 S HA 0.174 4.643 4.470 -0.003 0.000 0.226 203 S C 0.516 175.090 174.600 -0.043 0.000 0.980 203 S CA -0.308 57.859 58.200 -0.056 0.000 0.939 203 S CB -1.175 62.106 63.200 0.135 0.000 0.832 203 S HN 0.013 nan 8.310 nan 0.000 0.486 204 N N 1.296 119.937 118.700 -0.098 0.000 2.725 204 N HA -0.130 4.609 4.740 -0.003 0.000 0.251 204 N C -1.169 174.326 175.510 -0.025 0.000 1.031 204 N CA 1.072 54.085 53.050 -0.061 0.000 0.720 204 N CB -1.325 37.136 38.487 -0.043 0.000 0.930 204 N HN 0.469 nan 8.380 nan 0.000 0.543 205 T N 1.233 115.787 114.554 -0.001 0.000 2.744 205 T HA 0.287 4.635 4.350 -0.003 0.000 0.291 205 T C 0.034 174.720 174.700 -0.023 0.000 0.957 205 T CA -0.380 61.727 62.100 0.010 0.000 1.002 205 T CB 1.095 69.997 68.868 0.057 0.000 0.919 205 T HN 0.023 nan 8.240 nan 0.000 0.468 206 K N 2.986 123.363 120.400 -0.038 0.000 2.450 206 K HA 0.613 4.931 4.320 -0.003 0.000 0.257 206 K C -1.280 175.282 176.600 -0.063 0.000 0.953 206 K CA -0.801 55.451 56.287 -0.057 0.000 0.844 206 K CB 2.252 34.721 32.500 -0.052 0.000 1.103 206 K HN 0.282 nan 8.250 nan 0.000 0.429 207 V N 2.605 122.466 119.914 -0.088 0.000 2.531 207 V HA 0.211 4.330 4.120 -0.003 0.000 0.301 207 V C -0.831 175.194 176.094 -0.114 0.000 1.034 207 V CA -0.928 61.316 62.300 -0.094 0.000 0.865 207 V CB 1.979 33.736 31.823 -0.110 0.000 0.995 207 V HN 0.654 nan 8.190 nan 0.000 0.424 208 D N 3.673 124.019 120.400 -0.091 0.000 2.303 208 D HA 0.482 5.120 4.640 -0.003 0.000 0.236 208 D C -0.365 175.889 176.300 -0.077 0.000 1.068 208 D CA -0.488 53.455 54.000 -0.096 0.000 0.830 208 D CB 2.175 42.937 40.800 -0.063 0.000 1.109 208 D HN 0.309 nan 8.370 nan 0.000 0.496 209 K N 1.829 122.169 120.400 -0.100 0.000 2.323 209 K HA 0.248 4.566 4.320 -0.003 0.000 0.259 209 K C -0.446 176.152 176.600 -0.003 0.000 0.947 209 K CA -0.631 55.625 56.287 -0.051 0.000 0.819 209 K CB 1.049 33.509 32.500 -0.067 0.000 1.109 209 K HN 0.029 nan 8.250 nan 0.000 0.429 210 K N 2.809 123.234 120.400 0.042 0.000 2.349 210 K HA 0.202 4.520 4.320 -0.003 0.000 0.288 210 K C -0.755 175.922 176.600 0.127 0.000 1.058 210 K CA -0.397 55.944 56.287 0.090 0.000 0.953 210 K CB 0.825 33.370 32.500 0.074 0.000 0.997 210 K HN 0.319 nan 8.250 nan 0.000 0.477 211 V N 4.410 124.446 119.914 0.203 0.000 2.347 211 V HA 0.234 4.353 4.120 -0.003 0.000 0.280 211 V C -0.315 175.903 176.094 0.206 0.000 1.021 211 V CA -0.639 61.797 62.300 0.226 0.000 0.847 211 V CB 1.141 33.154 31.823 0.318 0.000 0.990 211 V HN 0.747 nan 8.190 nan 0.000 0.444 212 E N 5.789 126.075 120.200 0.142 0.000 2.336 212 E HA 0.635 4.984 4.350 -0.003 0.000 0.267 212 E C -2.673 173.981 176.600 0.089 0.000 0.906 212 E CA -1.761 54.703 56.400 0.106 0.000 0.781 212 E CB 2.332 32.076 29.700 0.073 0.000 1.261 212 E HN 0.470 nan 8.360 nan 0.000 0.436 213 P HA 0.228 nan 4.420 nan 0.000 0.281 213 P C -1.116 176.210 177.300 0.042 0.000 1.281 213 P CA -0.886 62.247 63.100 0.056 0.000 0.811 213 P CB 0.495 32.223 31.700 0.047 0.000 1.154 214 K N 0.739 121.160 120.400 0.034 0.000 2.405 214 K HA 0.115 4.433 4.320 -0.003 0.000 0.276 214 K C 0.479 177.092 176.600 0.021 0.000 1.099 214 K CA 0.622 56.925 56.287 0.025 0.000 1.120 214 K CB -1.159 31.352 32.500 0.020 0.000 0.877 214 K HN 0.342 nan 8.250 nan 0.000 0.472 215 S N 0.000 115.712 115.700 0.020 0.000 2.498 215 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 215 S CA 0.000 58.211 58.200 0.018 0.000 1.107 215 S CB 0.000 63.209 63.200 0.015 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517