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 1fg9_1_D DATA FIRST_RESID 11 DATA SEQUENCE SVPTPTNVTI ESYNMNPIVY WEYQIMPQVP VFTVEVKNYG VKNSEWIDAc DATA SEQUENCE INISHHYcNI SDHVGDPSNS LWVRVKARVG QKESAYAKSE EFAVcRDGKI DATA SEQUENCE GPPKLDIRKE EKQIMIDIFH PSVFVNGDEQ EXXXXXXTTc YIRVYNVYVR DATA SEQUENCE MNGSEIQYKI LTQKEDDcDE IQcQLAIPVS SLNSQYcVSA EGVLHVWGVT DATA SEQUENCE TEKSKEVcIT I 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.627 174.600 0.045 0.000 1.055 11 S CA 0.000 58.226 58.200 0.043 0.000 1.107 11 S CB 0.000 63.236 63.200 0.060 0.000 0.593 12 V N 0.234 120.185 119.914 0.062 0.000 3.158 12 V HA 0.784 4.917 4.120 0.021 0.000 0.315 12 V C -1.894 174.280 176.094 0.134 0.000 1.148 12 V CA -1.904 60.437 62.300 0.068 0.000 1.042 12 V CB 1.065 32.914 31.823 0.043 0.000 1.101 12 V HN 0.752 nan 8.190 nan 0.000 0.448 13 P HA -0.205 nan 4.420 nan 0.000 0.221 13 P C 0.476 177.931 177.300 0.258 0.000 1.143 13 P CA 1.930 65.192 63.100 0.269 0.000 0.800 13 P CB -1.375 30.415 31.700 0.149 0.000 0.768 14 T N -4.022 110.649 114.554 0.195 0.000 2.855 14 T HA 0.578 4.940 4.350 0.021 0.000 0.281 14 T C -2.846 171.857 174.700 0.005 0.000 1.007 14 T CA -2.785 59.333 62.100 0.029 0.000 1.009 14 T CB 1.574 70.445 68.868 0.004 0.000 0.983 14 T HN -0.221 nan 8.240 nan 0.000 0.455 15 P HA 0.295 nan 4.420 nan 0.000 0.268 15 P C -0.229 177.057 177.300 -0.024 0.000 1.208 15 P CA -0.092 62.869 63.100 -0.230 0.000 0.777 15 P CB 0.531 31.941 31.700 -0.483 0.000 0.875 16 T N 0.943 115.541 114.554 0.074 0.000 2.906 16 T HA 0.372 4.735 4.350 0.021 0.000 0.295 16 T C -0.477 174.283 174.700 0.100 0.000 1.075 16 T CA -0.615 61.538 62.100 0.088 0.000 1.005 16 T CB 0.117 69.053 68.868 0.113 0.000 1.136 16 T HN 0.414 nan 8.240 nan 0.000 0.498 17 N N 0.910 119.659 118.700 0.082 0.000 2.705 17 N HA -0.117 4.636 4.740 0.021 0.000 0.255 17 N C -0.171 175.402 175.510 0.106 0.000 1.008 17 N CA 0.678 53.779 53.050 0.084 0.000 0.742 17 N CB -1.879 36.658 38.487 0.082 0.000 0.906 17 N HN 0.554 nan 8.380 nan 0.000 0.541 18 V N -0.090 119.880 119.914 0.093 0.000 2.763 18 V HA 0.301 4.434 4.120 0.021 0.000 0.306 18 V C 1.148 177.285 176.094 0.072 0.000 1.059 18 V CA 0.457 62.822 62.300 0.107 0.000 1.138 18 V CB 1.460 33.312 31.823 0.049 0.000 0.940 18 V HN 0.435 nan 8.190 nan 0.000 0.489 19 T N 5.152 119.741 114.554 0.058 0.000 3.295 19 T HA 0.482 4.845 4.350 0.021 0.000 0.331 19 T C -0.680 173.894 174.700 -0.210 0.000 1.142 19 T CA -0.354 61.718 62.100 -0.046 0.000 1.078 19 T CB 0.873 69.745 68.868 0.006 0.000 1.150 19 T HN 0.397 nan 8.240 nan 0.000 0.465 20 I N 2.425 122.771 120.570 -0.374 0.000 2.577 20 I HA 0.636 4.819 4.170 0.021 0.000 0.305 20 I C 0.198 175.884 176.117 -0.719 0.000 0.986 20 I CA -0.743 60.160 61.300 -0.662 0.000 1.189 20 I CB 1.644 39.011 38.000 -1.056 0.000 1.355 20 I HN 0.527 nan 8.210 nan 0.000 0.476 21 E N 2.129 121.921 120.200 -0.681 0.000 2.352 21 E HA 0.447 4.810 4.350 0.021 0.000 0.280 21 E C -1.626 174.862 176.600 -0.187 0.000 0.930 21 E CA -0.526 55.652 56.400 -0.370 0.000 0.765 21 E CB 2.584 32.083 29.700 -0.336 0.000 1.219 21 E HN 0.506 nan 8.360 nan 0.000 0.434 22 S N 1.908 117.642 115.700 0.056 0.000 2.549 22 S HA 0.657 5.140 4.470 0.021 0.000 0.280 22 S C -2.056 172.648 174.600 0.174 0.000 1.109 22 S CA -0.480 57.803 58.200 0.137 0.000 0.905 22 S CB 1.042 64.389 63.200 0.245 0.000 1.081 22 S HN 0.534 nan 8.310 nan 0.000 0.477 23 Y N 3.386 123.703 120.300 0.028 0.000 2.441 23 Y HA 0.378 4.941 4.550 0.022 0.000 0.334 23 Y C 0.203 176.104 175.900 0.002 0.000 1.061 23 Y CA -0.508 57.602 58.100 0.017 0.000 1.032 23 Y CB 1.115 39.584 38.460 0.015 0.000 1.266 23 Y HN 0.857 nan 8.280 nan 0.000 0.441 24 N N 5.948 124.308 118.700 -0.567 0.000 2.696 24 N HA -0.263 4.490 4.740 0.021 0.000 0.249 24 N C -0.720 174.705 175.510 -0.141 0.000 1.090 24 N CA 1.837 54.688 53.050 -0.332 0.000 0.716 24 N CB -0.776 37.633 38.487 -0.131 0.000 1.020 24 N HN 0.954 nan 8.380 nan 0.000 0.548 25 M N -1.766 117.769 119.600 -0.110 0.000 3.409 25 M HA -0.298 4.195 4.480 0.021 0.000 0.169 25 M C -0.637 175.666 176.300 0.004 0.000 1.372 25 M CA 1.131 56.398 55.300 -0.055 0.000 0.890 25 M CB -1.603 30.929 32.600 -0.113 0.000 1.283 25 M HN 0.609 nan 8.290 nan 0.000 0.603 26 N N 0.078 118.808 118.700 0.051 0.000 3.507 26 N HA 0.458 5.210 4.740 0.021 0.000 0.212 26 N C -3.341 172.218 175.510 0.081 0.000 1.340 26 N CA -1.160 51.929 53.050 0.066 0.000 0.844 26 N CB 1.198 39.720 38.487 0.058 0.000 1.647 26 N HN 0.026 nan 8.380 nan 0.000 0.694 27 P HA 0.489 nan 4.420 nan 0.000 0.284 27 P C -0.809 176.483 177.300 -0.014 0.000 1.258 27 P CA -0.555 62.552 63.100 0.013 0.000 0.824 27 P CB 1.511 33.242 31.700 0.051 0.000 1.038 28 I N 2.065 122.564 120.570 -0.119 0.000 2.498 28 I HA 0.240 4.423 4.170 0.021 0.000 0.290 28 I C 0.172 176.159 176.117 -0.217 0.000 1.032 28 I CA -1.146 60.147 61.300 -0.011 0.000 1.073 28 I CB 1.961 40.078 38.000 0.195 0.000 1.251 28 I HN 0.063 nan 8.210 nan 0.000 0.426 29 V N 6.082 126.042 119.914 0.076 0.000 2.530 29 V HA 0.310 4.443 4.120 0.021 0.000 0.282 29 V C -0.659 175.736 176.094 0.501 0.000 1.048 29 V CA -0.340 62.034 62.300 0.124 0.000 0.997 29 V CB 0.432 32.384 31.823 0.215 0.000 0.987 29 V HN 0.403 nan 8.190 nan 0.000 0.477 30 Y N 3.334 123.762 120.300 0.214 0.000 2.462 30 Y HA 0.728 5.291 4.550 0.022 0.000 0.346 30 Y C -0.343 175.687 175.900 0.216 0.000 0.976 30 Y CA -2.117 56.057 58.100 0.124 0.000 1.044 30 Y CB 1.907 40.378 38.460 0.018 0.000 1.230 30 Y HN 0.935 nan 8.280 nan 0.000 0.455 31 W N 1.325 122.633 121.300 0.015 0.000 3.372 31 W HA 0.707 5.379 4.660 0.020 0.000 0.315 31 W C -1.129 175.255 176.519 -0.224 0.000 1.223 31 W CA -0.832 56.424 57.345 -0.148 0.000 1.202 31 W CB 0.893 30.162 29.460 -0.318 0.000 1.367 31 W HN 0.258 nan 8.180 nan 0.000 0.531 32 E N 1.381 121.598 120.200 0.028 0.000 2.602 32 E HA 0.423 4.786 4.350 0.021 0.000 0.255 32 E C -1.436 175.258 176.600 0.156 0.000 1.268 32 E CA -0.586 55.849 56.400 0.058 0.000 1.007 32 E CB 1.157 30.933 29.700 0.127 0.000 1.208 32 E HN 0.525 nan 8.360 nan 0.000 0.584 33 Y N -0.081 120.290 120.300 0.118 0.000 2.554 33 Y HA 0.019 4.582 4.550 0.022 0.000 0.338 33 Y C -1.490 174.541 175.900 0.218 0.000 1.247 33 Y CA -1.191 57.028 58.100 0.199 0.000 1.255 33 Y CB 0.521 39.179 38.460 0.330 0.000 1.346 33 Y HN 0.373 nan 8.280 nan 0.000 0.481 34 Q N 4.644 124.403 119.800 -0.068 0.000 2.373 34 Q HA 0.534 4.887 4.340 0.021 0.000 0.255 34 Q C 0.162 176.035 176.000 -0.211 0.000 0.980 34 Q CA -0.382 55.342 55.803 -0.132 0.000 0.882 34 Q CB 0.690 29.349 28.738 -0.132 0.000 1.249 34 Q HN 0.451 nan 8.270 nan 0.000 0.438 35 I N 0.051 120.570 120.570 -0.085 0.000 2.720 35 I HA 0.538 4.721 4.170 0.021 0.000 0.287 35 I C 0.221 176.282 176.117 -0.094 0.000 1.090 35 I CA -0.679 60.580 61.300 -0.069 0.000 1.384 35 I CB -0.205 37.775 38.000 -0.032 0.000 1.420 35 I HN 1.007 nan 8.210 nan 0.000 0.575 36 M N 3.031 122.584 119.600 -0.077 0.000 2.755 36 M HA 0.359 4.852 4.480 0.021 0.000 0.276 36 M C -2.467 173.805 176.300 -0.047 0.000 1.129 36 M CA -1.193 54.066 55.300 -0.068 0.000 0.832 36 M CB 1.450 33.992 32.600 -0.097 0.000 1.700 36 M HN 0.237 nan 8.290 nan 0.000 0.518 37 P HA -0.156 nan 4.420 nan 0.000 0.224 37 P C -0.132 177.152 177.300 -0.026 0.000 1.142 37 P CA 1.452 64.536 63.100 -0.027 0.000 0.778 37 P CB 0.127 31.813 31.700 -0.024 0.000 0.764 38 Q N 0.186 119.967 119.800 -0.031 0.000 2.274 38 Q HA 0.410 4.763 4.340 0.021 0.000 0.260 38 Q C -1.289 174.695 176.000 -0.026 0.000 0.974 38 Q CA -0.887 54.900 55.803 -0.027 0.000 0.876 38 Q CB 1.771 30.493 28.738 -0.026 0.000 1.297 38 Q HN -0.218 nan 8.270 nan 0.000 0.446 39 V N 7.284 127.182 119.914 -0.027 0.000 2.385 39 V HA 0.507 4.639 4.120 0.021 0.000 0.269 39 V C -2.034 174.022 176.094 -0.062 0.000 1.043 39 V CA -1.443 60.840 62.300 -0.029 0.000 0.906 39 V CB 1.220 33.028 31.823 -0.025 0.000 0.995 39 V HN 0.881 nan 8.190 nan 0.000 0.467 40 P HA 0.516 nan 4.420 nan 0.000 0.283 40 P C -0.839 176.184 177.300 -0.461 0.000 1.271 40 P CA -0.315 62.664 63.100 -0.201 0.000 0.841 40 P CB 2.088 33.747 31.700 -0.068 0.000 1.122 41 V N -1.948 117.675 119.914 -0.484 0.000 3.193 41 V HA 0.745 4.878 4.120 0.021 0.000 0.320 41 V C -0.600 175.054 176.094 -0.733 0.000 1.112 41 V CA -0.685 61.305 62.300 -0.517 0.000 1.026 41 V CB 0.878 32.565 31.823 -0.226 0.000 1.128 41 V HN 0.359 nan 8.190 nan 0.000 0.452 42 F N -1.710 118.202 119.950 -0.064 0.000 2.626 42 F HA 0.769 5.308 4.527 0.021 0.000 0.311 42 F C -0.000 175.671 175.800 -0.214 0.000 1.088 42 F CA -0.612 57.281 58.000 -0.178 0.000 0.949 42 F CB 2.390 41.304 39.000 -0.143 0.000 1.322 42 F HN 0.510 nan 8.300 nan 0.000 0.461 43 T N 1.661 116.165 114.554 -0.084 0.000 2.949 43 T HA 0.484 4.847 4.350 0.021 0.000 0.300 43 T C -1.345 173.228 174.700 -0.210 0.000 0.988 43 T CA -0.489 61.540 62.100 -0.119 0.000 0.993 43 T CB 1.684 70.500 68.868 -0.087 0.000 0.984 43 T HN 0.381 nan 8.240 nan 0.000 0.442 44 V N 3.967 123.762 119.914 -0.198 0.000 2.394 44 V HA 0.434 4.567 4.120 0.021 0.000 0.282 44 V C -0.233 175.801 176.094 -0.100 0.000 1.031 44 V CA -0.426 61.746 62.300 -0.213 0.000 0.881 44 V CB 1.497 33.202 31.823 -0.197 0.000 0.982 44 V HN 0.829 nan 8.190 nan 0.000 0.451 45 E N 3.795 123.921 120.200 -0.124 0.000 2.187 45 E HA 0.588 4.950 4.350 0.021 0.000 0.268 45 E C -1.398 175.281 176.600 0.131 0.000 0.896 45 E CA -0.601 55.761 56.400 -0.064 0.000 0.766 45 E CB 2.588 32.177 29.700 -0.185 0.000 1.142 45 E HN 0.428 nan 8.360 nan 0.000 0.408 46 V N 3.113 123.132 119.914 0.176 0.000 2.513 46 V HA 0.381 4.514 4.120 0.021 0.000 0.299 46 V C -0.282 175.974 176.094 0.271 0.000 1.035 46 V CA -0.684 61.777 62.300 0.268 0.000 0.889 46 V CB 1.614 33.457 31.823 0.034 0.000 0.988 46 V HN 0.548 nan 8.190 nan 0.000 0.440 47 K N 4.059 124.525 120.400 0.110 0.000 2.463 47 K HA 0.536 4.869 4.320 0.021 0.000 0.255 47 K C -1.171 175.429 176.600 0.000 0.000 0.942 47 K CA -0.576 55.520 56.287 -0.318 0.000 0.814 47 K CB 1.241 32.898 32.500 -1.405 0.000 1.122 47 K HN 0.862 nan 8.250 nan 0.000 0.425 48 N N 3.158 121.882 118.700 0.041 0.000 2.342 48 N HA 0.117 4.870 4.740 0.021 0.000 0.293 48 N C -0.995 174.627 175.510 0.187 0.000 1.026 48 N CA -0.665 52.487 53.050 0.169 0.000 0.857 48 N CB 0.517 39.078 38.487 0.123 0.000 1.256 48 N HN 0.440 nan 8.380 nan 0.000 0.484 49 Y N 2.126 122.588 120.300 0.270 0.000 3.059 49 Y HA 0.122 4.683 4.550 0.018 0.000 0.343 49 Y C 1.530 177.482 175.900 0.086 0.000 1.273 49 Y CA 2.156 60.390 58.100 0.224 0.000 1.572 49 Y CB -0.017 38.594 38.460 0.252 0.000 1.228 49 Y HN 1.042 nan 8.280 nan 0.000 0.610 50 G N 3.707 112.152 108.800 -0.592 0.000 2.325 50 G HA2 -0.160 3.813 3.960 0.021 0.000 0.248 50 G HA3 -0.160 3.813 3.960 0.021 0.000 0.248 50 G C -0.984 173.808 174.900 -0.179 0.000 1.108 50 G CA -0.222 44.693 45.100 -0.309 0.000 0.881 50 G HN 0.746 nan 8.290 nan 0.000 0.494 51 V N 1.192 120.965 119.914 -0.236 0.000 2.465 51 V HA 0.312 4.445 4.120 0.021 0.000 0.279 51 V C 1.899 177.908 176.094 -0.141 0.000 1.045 51 V CA 0.358 62.559 62.300 -0.166 0.000 0.938 51 V CB 1.649 33.345 31.823 -0.213 0.000 0.986 51 V HN 0.579 nan 8.190 nan 0.000 0.467 52 K N 4.247 124.593 120.400 -0.091 0.000 2.020 52 K HA -0.210 4.123 4.320 0.021 0.000 0.212 52 K C 0.850 177.402 176.600 -0.080 0.000 1.050 52 K CA 2.667 58.913 56.287 -0.070 0.000 0.929 52 K CB 0.143 32.617 32.500 -0.043 0.000 0.714 52 K HN 0.850 nan 8.250 nan 0.000 0.443 53 N N -1.899 116.751 118.700 -0.083 0.000 2.477 53 N HA 0.032 4.785 4.740 0.021 0.000 0.167 53 N C 0.308 175.748 175.510 -0.116 0.000 1.351 53 N CA 0.072 53.072 53.050 -0.082 0.000 1.087 53 N CB 0.648 39.102 38.487 -0.054 0.000 1.263 53 N HN 0.019 nan 8.380 nan 0.000 0.408 54 S N -0.415 115.220 115.700 -0.109 0.000 3.004 54 S HA 0.177 4.660 4.470 0.021 0.000 0.244 54 S C -1.362 173.158 174.600 -0.132 0.000 0.870 54 S CA -0.247 57.864 58.200 -0.149 0.000 1.267 54 S CB -0.019 63.113 63.200 -0.113 0.000 1.208 54 S HN 0.163 nan 8.310 nan 0.000 0.624 55 E N 0.710 120.859 120.200 -0.084 0.000 2.343 55 E HA 0.266 4.629 4.350 0.021 0.000 0.269 55 E C -0.663 175.926 176.600 -0.017 0.000 1.047 55 E CA -0.164 56.236 56.400 -0.001 0.000 0.874 55 E CB 0.592 30.306 29.700 0.023 0.000 1.033 55 E HN 0.403 nan 8.360 nan 0.000 0.409 56 W N 1.579 122.828 121.300 -0.084 0.000 2.225 56 W HA 0.351 5.025 4.660 0.023 0.000 0.377 56 W C 0.260 176.727 176.519 -0.086 0.000 1.418 56 W CA -0.324 56.963 57.345 -0.096 0.000 1.562 56 W CB 0.610 29.984 29.460 -0.143 0.000 1.297 56 W HN 0.225 nan 8.180 nan 0.000 0.686 57 I N 1.341 122.037 120.570 0.211 0.000 2.582 57 I HA 0.144 4.326 4.170 0.021 0.000 0.292 57 I C -1.251 174.843 176.117 -0.039 0.000 1.066 57 I CA -1.115 60.203 61.300 0.030 0.000 1.053 57 I CB 1.460 39.415 38.000 -0.075 0.000 1.241 57 I HN 0.349 nan 8.210 nan 0.000 0.421 58 D N 5.970 126.360 120.400 -0.017 0.000 2.336 58 D HA 0.421 5.074 4.640 0.021 0.000 0.249 58 D C 0.863 177.166 176.300 0.005 0.000 1.213 58 D CA 0.010 54.005 54.000 -0.008 0.000 0.870 58 D CB 1.610 42.425 40.800 0.024 0.000 1.076 58 D HN 0.574 nan 8.370 nan 0.000 0.483 59 A N 2.100 124.921 122.820 0.001 0.000 1.911 59 A HA 0.129 4.461 4.320 0.021 0.000 0.212 59 A C 0.578 178.282 177.584 0.200 0.000 1.189 59 A CA 0.406 52.557 52.037 0.189 0.000 0.639 59 A CB 0.052 19.159 19.000 0.177 0.000 0.839 59 A HN 0.688 nan 8.150 nan 0.000 0.449 60 c N -1.327 117.343 118.600 0.116 0.000 2.599 60 c HA 0.773 5.356 4.570 0.021 0.000 0.354 60 c C -0.583 173.533 174.090 0.043 0.000 1.092 60 c CA -1.129 55.263 56.329 0.105 0.000 1.280 60 c CB -0.304 42.291 42.510 0.141 0.000 1.829 60 c HN 0.480 nan 8.230 nan 0.000 0.454 61 I N 3.658 124.251 120.570 0.038 0.000 2.474 61 I HA 0.485 4.667 4.170 0.021 0.000 0.294 61 I C -0.174 175.940 176.117 -0.005 0.000 1.005 61 I CA 0.100 61.404 61.300 0.007 0.000 1.113 61 I CB 1.086 39.092 38.000 0.010 0.000 1.289 61 I HN 0.858 nan 8.210 nan 0.000 0.436 62 N N 5.261 123.944 118.700 -0.029 0.000 2.754 62 N HA -0.152 4.600 4.740 0.021 0.000 0.248 62 N C -0.461 175.016 175.510 -0.055 0.000 1.093 62 N CA 0.609 53.628 53.050 -0.050 0.000 0.699 62 N CB -1.092 37.370 38.487 -0.042 0.000 1.016 62 N HN 0.361 nan 8.380 nan 0.000 0.552 63 I N 0.769 121.309 120.570 -0.049 0.000 2.638 63 I HA 0.025 4.208 4.170 0.021 0.000 0.286 63 I C 1.945 177.994 176.117 -0.113 0.000 1.088 63 I CA 0.395 61.614 61.300 -0.134 0.000 1.397 63 I CB 1.365 39.189 38.000 -0.292 0.000 1.414 63 I HN 0.248 nan 8.210 nan 0.000 0.566 64 S N 4.211 119.835 115.700 -0.128 0.000 2.492 64 S HA 0.008 4.491 4.470 0.021 0.000 0.218 64 S C 0.716 175.422 174.600 0.176 0.000 1.016 64 S CA -0.212 57.980 58.200 -0.012 0.000 0.916 64 S CB -0.361 62.854 63.200 0.025 0.000 0.791 64 S HN 0.766 nan 8.310 nan 0.000 0.513 65 H N 0.380 119.567 119.070 0.194 0.000 2.053 65 H HA 0.524 5.092 4.556 0.020 0.000 0.322 65 H C -0.074 175.410 175.328 0.259 0.000 1.833 65 H CA -0.198 55.914 56.048 0.107 0.000 1.406 65 H CB -0.136 29.500 29.762 -0.210 0.000 1.707 65 H HN 0.150 nan 8.280 nan 0.000 0.576 66 H N -1.088 117.796 119.070 -0.310 0.000 2.651 66 H HA 0.213 4.782 4.556 0.021 0.000 0.241 66 H C -1.430 173.191 175.328 -1.178 0.000 1.225 66 H CA -0.561 54.807 56.048 -1.134 0.000 0.942 66 H CB -0.472 28.853 29.762 -0.728 0.000 1.996 66 H HN 0.614 nan 8.280 nan 0.000 0.600 67 Y N -3.143 116.837 120.300 -0.533 0.000 2.656 67 Y HA 0.564 5.126 4.550 0.020 0.000 0.334 67 Y C -1.447 174.713 175.900 0.433 0.000 1.179 67 Y CA -1.610 56.477 58.100 -0.022 0.000 1.050 67 Y CB 0.990 39.415 38.460 -0.059 0.000 1.308 67 Y HN 0.056 nan 8.280 nan 0.000 0.456 68 c N 3.567 122.588 118.600 0.701 0.000 2.817 68 c HA 0.428 5.011 4.570 0.021 0.000 0.385 68 c C -1.394 172.953 174.090 0.429 0.000 1.050 68 c CA -0.707 55.943 56.329 0.535 0.000 1.245 68 c CB 0.501 43.274 42.510 0.439 0.000 1.706 68 c HN 0.895 nan 8.230 nan 0.000 0.488 69 N N 4.542 123.474 118.700 0.387 0.000 2.415 69 N HA 0.241 4.994 4.740 0.021 0.000 0.250 69 N C 0.857 176.491 175.510 0.207 0.000 1.127 69 N CA -0.308 52.894 53.050 0.254 0.000 0.945 69 N CB 0.484 39.099 38.487 0.214 0.000 1.196 69 N HN 0.798 nan 8.380 nan 0.000 0.499 70 I N 0.354 121.039 120.570 0.192 0.000 3.810 70 I HA 0.101 4.284 4.170 0.021 0.000 0.322 70 I C 1.187 177.353 176.117 0.083 0.000 1.288 70 I CA -0.278 61.162 61.300 0.233 0.000 1.143 70 I CB -0.163 38.018 38.000 0.302 0.000 1.012 70 I HN 0.142 nan 8.210 nan 0.000 0.423 71 S N 1.701 117.425 115.700 0.039 0.000 2.421 71 S HA -0.263 4.220 4.470 0.021 0.000 0.239 71 S C 0.822 175.362 174.600 -0.101 0.000 1.054 71 S CA 2.113 60.310 58.200 -0.006 0.000 1.035 71 S CB -0.516 62.690 63.200 0.010 0.000 0.840 71 S HN 0.630 nan 8.310 nan 0.000 0.475 72 D N -0.278 119.951 120.400 -0.285 0.000 2.690 72 D HA 0.117 4.770 4.640 0.021 0.000 0.236 72 D C 0.477 176.369 176.300 -0.679 0.000 1.218 72 D CA 0.110 53.869 54.000 -0.402 0.000 0.829 72 D CB 0.173 40.788 40.800 -0.309 0.000 1.009 72 D HN 0.404 nan 8.370 nan 0.000 0.482 73 H N -1.602 117.513 119.070 0.075 0.000 3.726 73 H HA 0.176 4.744 4.556 0.021 0.000 0.262 73 H C -0.223 175.150 175.328 0.076 0.000 1.181 73 H CA -0.024 56.072 56.048 0.079 0.000 1.143 73 H CB 0.348 30.168 29.762 0.097 0.000 1.627 73 H HN -0.059 nan 8.280 nan 0.000 0.750 74 V N 2.631 122.612 119.914 0.110 0.000 2.299 74 V HA 0.318 4.451 4.120 0.021 0.000 0.255 74 V C 1.307 177.438 176.094 0.062 0.000 1.100 74 V CA 0.184 62.538 62.300 0.090 0.000 0.938 74 V CB 0.643 32.508 31.823 0.070 0.000 1.139 74 V HN 0.423 nan 8.190 nan 0.000 0.490 75 G N 3.168 112.011 108.800 0.071 0.000 3.107 75 G HA2 -0.038 3.934 3.960 0.021 0.000 0.155 75 G HA3 -0.038 3.934 3.960 0.021 0.000 0.155 75 G C 0.268 175.198 174.900 0.049 0.000 1.875 75 G CA -0.175 44.961 45.100 0.060 0.000 1.004 75 G HN 0.601 nan 8.290 nan 0.000 0.480 76 D N 1.784 122.216 120.400 0.054 0.000 2.434 76 D HA 0.066 4.719 4.640 0.021 0.000 0.252 76 D C -1.224 175.098 176.300 0.038 0.000 1.185 76 D CA -1.375 52.656 54.000 0.052 0.000 0.886 76 D CB 1.412 42.249 40.800 0.062 0.000 1.148 76 D HN 0.001 nan 8.370 nan 0.000 0.483 77 P HA -0.054 nan 4.420 nan 0.000 0.249 77 P C 0.413 177.696 177.300 -0.027 0.000 1.227 77 P CA 0.409 63.507 63.100 -0.003 0.000 0.753 77 P CB 0.356 32.063 31.700 0.011 0.000 0.966 78 S N -1.225 114.483 115.700 0.013 0.000 2.559 78 S HA 0.116 4.599 4.470 0.021 0.000 0.226 78 S C 0.586 175.193 174.600 0.012 0.000 1.030 78 S CA -0.236 57.993 58.200 0.049 0.000 0.956 78 S CB -0.105 63.183 63.200 0.147 0.000 0.900 78 S HN 0.183 nan 8.310 nan 0.000 0.510 79 N N 2.788 121.486 118.700 -0.002 0.000 2.482 79 N HA 0.290 5.043 4.740 0.021 0.000 0.242 79 N C -0.571 174.898 175.510 -0.068 0.000 1.100 79 N CA 0.096 53.149 53.050 0.005 0.000 0.946 79 N CB 0.562 39.103 38.487 0.090 0.000 1.227 79 N HN 0.001 nan 8.380 nan 0.000 0.508 80 S N 1.450 117.037 115.700 -0.189 0.000 2.631 80 S HA -0.009 4.474 4.470 0.021 0.000 0.311 80 S C 0.001 174.348 174.600 -0.421 0.000 1.254 80 S CA 0.247 58.202 58.200 -0.409 0.000 1.039 80 S CB -0.169 62.693 63.200 -0.565 0.000 0.753 80 S HN 0.441 nan 8.310 nan 0.000 0.494 81 L N 0.684 121.602 121.223 -0.508 0.000 2.393 81 L HA 0.784 5.137 4.340 0.021 0.000 0.260 81 L C -1.242 175.444 176.870 -0.305 0.000 1.002 81 L CA -1.058 53.654 54.840 -0.213 0.000 0.818 81 L CB 0.972 43.061 42.059 0.049 0.000 1.369 81 L HN 0.653 nan 8.230 nan 0.000 0.412 82 W N 1.543 122.893 121.300 0.084 0.000 2.739 82 W HA 0.799 5.470 4.660 0.018 0.000 0.331 82 W C -1.091 175.622 176.519 0.323 0.000 1.049 82 W CA -1.007 56.435 57.345 0.161 0.000 1.234 82 W CB 2.451 31.992 29.460 0.136 0.000 1.404 82 W HN 0.550 nan 8.180 nan 0.000 0.477 83 V N 4.895 125.090 119.914 0.468 0.000 2.769 83 V HA 0.700 4.833 4.120 0.021 0.000 0.312 83 V C -0.519 175.664 176.094 0.149 0.000 1.061 83 V CA -0.826 61.690 62.300 0.359 0.000 0.931 83 V CB 2.139 34.056 31.823 0.157 0.000 1.010 83 V HN 0.699 nan 8.190 nan 0.000 0.433 84 R N 4.067 124.481 120.500 -0.142 0.000 2.807 84 R HA 0.908 5.261 4.340 0.021 0.000 0.276 84 R C -1.848 174.290 176.300 -0.271 0.000 0.979 84 R CA -0.704 55.208 56.100 -0.313 0.000 0.928 84 R CB 2.144 31.992 30.300 -0.754 0.000 1.191 84 R HN 0.594 nan 8.270 nan 0.000 0.471 85 V N 1.158 120.922 119.914 -0.250 0.000 3.007 85 V HA 0.689 4.822 4.120 0.021 0.000 0.311 85 V C -1.491 174.379 176.094 -0.373 0.000 1.120 85 V CA -0.640 61.406 62.300 -0.424 0.000 0.980 85 V CB 2.313 33.581 31.823 -0.925 0.000 1.033 85 V HN 1.024 nan 8.190 nan 0.000 0.429 86 K N 4.148 124.281 120.400 -0.445 0.000 2.466 86 K HA 0.987 5.319 4.320 0.021 0.000 0.277 86 K C -1.015 175.443 176.600 -0.237 0.000 1.039 86 K CA -0.536 55.490 56.287 -0.434 0.000 0.904 86 K CB 2.081 34.184 32.500 -0.662 0.000 1.506 86 K HN 1.050 nan 8.250 nan 0.000 0.441 87 A N 0.411 123.125 122.820 -0.176 0.000 2.437 87 A HA 0.802 5.134 4.320 0.021 0.000 0.292 87 A C -1.368 176.138 177.584 -0.129 0.000 1.173 87 A CA -0.953 51.052 52.037 -0.053 0.000 0.785 87 A CB 1.815 20.794 19.000 -0.033 0.000 1.351 87 A HN 0.703 nan 8.150 nan 0.000 0.431 88 R N 0.101 120.520 120.500 -0.135 0.000 2.510 88 R HA 0.542 4.894 4.340 0.021 0.000 0.287 88 R C -2.359 173.891 176.300 -0.082 0.000 1.084 88 R CA -0.296 55.741 56.100 -0.106 0.000 0.934 88 R CB 1.865 32.096 30.300 -0.115 0.000 1.201 88 R HN 0.480 nan 8.270 nan 0.000 0.431 89 V N 5.753 125.644 119.914 -0.038 0.000 2.275 89 V HA 0.413 4.546 4.120 0.021 0.000 0.272 89 V C 1.110 177.186 176.094 -0.030 0.000 1.028 89 V CA 0.674 62.961 62.300 -0.021 0.000 0.810 89 V CB 0.557 32.389 31.823 0.015 0.000 1.043 89 V HN 1.150 nan 8.190 nan 0.000 0.453 90 G N 4.135 112.912 108.800 -0.040 0.000 4.610 90 G HA2 -0.336 3.636 3.960 0.021 0.000 0.323 90 G HA3 -0.336 3.636 3.960 0.021 0.000 0.323 90 G C 0.643 175.520 174.900 -0.038 0.000 1.377 90 G CA 1.316 46.395 45.100 -0.035 0.000 1.023 90 G HN 1.410 nan 8.290 nan 0.000 0.755 91 Q N -0.730 119.049 119.800 -0.034 0.000 2.023 91 Q HA 0.584 4.937 4.340 0.021 0.000 0.221 91 Q C 0.427 176.404 176.000 -0.039 0.000 0.806 91 Q CA 0.745 56.526 55.803 -0.037 0.000 1.052 91 Q CB 0.479 29.199 28.738 -0.029 0.000 1.229 91 Q HN 0.513 nan 8.270 nan 0.000 0.440 92 K N 1.862 122.240 120.400 -0.037 0.000 2.423 92 K HA 0.350 4.683 4.320 0.021 0.000 0.234 92 K C -0.740 175.833 176.600 -0.046 0.000 1.051 92 K CA -0.188 56.078 56.287 -0.035 0.000 1.021 92 K CB 0.741 33.230 32.500 -0.019 0.000 1.474 92 K HN 0.626 nan 8.250 nan 0.000 0.474 93 E N 0.420 120.575 120.200 -0.074 0.000 2.421 93 E HA 0.123 4.486 4.350 0.021 0.000 0.253 93 E C -0.007 176.524 176.600 -0.115 0.000 1.277 93 E CA 0.061 56.392 56.400 -0.116 0.000 0.968 93 E CB 0.862 30.465 29.700 -0.162 0.000 1.040 93 E HN 0.267 nan 8.360 nan 0.000 0.512 94 S N -1.231 114.366 115.700 -0.172 0.000 2.811 94 S HA 0.656 5.139 4.470 0.021 0.000 0.311 94 S C -1.226 173.230 174.600 -0.240 0.000 1.152 94 S CA -0.357 57.754 58.200 -0.148 0.000 0.864 94 S CB 1.170 64.314 63.200 -0.093 0.000 1.226 94 S HN 0.557 nan 8.310 nan 0.000 0.541 95 A N 0.599 123.323 122.820 -0.161 0.000 2.366 95 A HA 0.552 4.885 4.320 0.021 0.000 0.249 95 A C -0.984 176.486 177.584 -0.189 0.000 1.084 95 A CA 0.065 52.019 52.037 -0.139 0.000 0.794 95 A CB -0.329 18.643 19.000 -0.046 0.000 1.034 95 A HN 0.691 nan 8.150 nan 0.000 0.491 96 Y N -0.196 120.005 120.300 -0.165 0.000 2.314 96 Y HA 0.414 4.977 4.550 0.022 0.000 0.334 96 Y C 0.907 176.692 175.900 -0.192 0.000 1.266 96 Y CA 0.761 58.725 58.100 -0.227 0.000 1.391 96 Y CB 0.952 39.236 38.460 -0.294 0.000 1.306 96 Y HN 0.768 nan 8.280 nan 0.000 0.558 97 A N 2.851 125.654 122.820 -0.028 0.000 2.318 97 A HA 0.536 4.868 4.320 0.021 0.000 0.324 97 A C -0.773 176.775 177.584 -0.059 0.000 1.170 97 A CA -0.932 51.066 52.037 -0.066 0.000 0.810 97 A CB 0.668 19.587 19.000 -0.136 0.000 1.198 97 A HN 0.723 nan 8.150 nan 0.000 0.484 98 K N 1.689 122.085 120.400 -0.007 0.000 2.235 98 K HA 0.457 4.790 4.320 0.021 0.000 0.266 98 K C 0.208 176.865 176.600 0.095 0.000 0.980 98 K CA -0.245 56.069 56.287 0.046 0.000 0.849 98 K CB 1.179 33.729 32.500 0.084 0.000 1.098 98 K HN 0.879 nan 8.250 nan 0.000 0.445 99 S N 2.273 118.053 115.700 0.134 0.000 2.617 99 S HA 0.208 4.691 4.470 0.021 0.000 0.269 99 S C 0.108 174.835 174.600 0.212 0.000 1.292 99 S CA -0.783 57.493 58.200 0.126 0.000 1.010 99 S CB 1.237 64.497 63.200 0.099 0.000 0.944 99 S HN 0.537 nan 8.310 nan 0.000 0.536 100 E N 0.477 120.769 120.200 0.154 0.000 2.369 100 E HA 0.090 4.453 4.350 0.021 0.000 0.255 100 E C 0.112 176.763 176.600 0.086 0.000 1.172 100 E CA -0.453 56.059 56.400 0.186 0.000 0.932 100 E CB 0.441 30.209 29.700 0.113 0.000 1.040 100 E HN 0.780 nan 8.360 nan 0.000 0.454 101 E N 1.366 121.545 120.200 -0.034 0.000 2.465 101 E HA -0.046 4.316 4.350 0.021 0.000 0.260 101 E C -1.317 175.068 176.600 -0.358 0.000 0.980 101 E CA 0.086 56.044 56.400 -0.737 0.000 0.927 101 E CB 0.353 29.784 29.700 -0.448 0.000 0.934 101 E HN 0.199 nan 8.360 nan 0.000 0.459 102 F N 3.196 122.801 119.950 -0.577 0.000 2.522 102 F HA 0.606 5.145 4.527 0.019 0.000 0.324 102 F C -0.989 174.574 175.800 -0.395 0.000 1.077 102 F CA -0.907 56.876 58.000 -0.362 0.000 0.944 102 F CB 1.907 40.764 39.000 -0.239 0.000 1.175 102 F HN 0.427 nan 8.300 nan 0.000 0.468 103 A N 5.222 127.396 122.820 -1.077 0.000 2.457 103 A HA 0.553 4.885 4.320 0.021 0.000 0.283 103 A C 0.195 177.067 177.584 -1.187 0.000 1.166 103 A CA -0.472 51.018 52.037 -0.912 0.000 0.740 103 A CB 0.499 19.009 19.000 -0.816 0.000 1.181 103 A HN 0.709 nan 8.150 nan 0.000 0.446 104 V N 1.488 120.870 119.914 -0.888 0.000 2.233 104 V HA -0.365 3.768 4.120 0.021 0.000 0.252 104 V C 2.602 178.412 176.094 -0.474 0.000 1.063 104 V CA 2.956 64.888 62.300 -0.613 0.000 1.032 104 V CB -0.896 30.803 31.823 -0.207 0.000 0.645 104 V HN 0.995 nan 8.190 nan 0.000 0.446 105 c N -0.381 117.993 118.600 -0.376 0.000 2.422 105 c HA -0.115 4.468 4.570 0.021 0.000 0.279 105 c C 3.029 176.885 174.090 -0.389 0.000 1.305 105 c CA 1.595 57.782 56.329 -0.237 0.000 1.757 105 c CB -1.049 41.451 42.510 -0.016 0.000 1.962 105 c HN 0.616 nan 8.230 nan 0.000 0.499 106 R N 0.201 120.178 120.500 -0.871 0.000 2.066 106 R HA -0.015 4.337 4.340 0.021 0.000 0.224 106 R C 1.606 177.534 176.300 -0.620 0.000 1.122 106 R CA 1.683 57.118 56.100 -1.109 0.000 0.974 106 R CB -0.312 28.855 30.300 -1.888 0.000 0.871 106 R HN 0.475 nan 8.270 nan 0.000 0.435 107 D N -0.138 119.875 120.400 -0.646 0.000 2.348 107 D HA 0.068 4.721 4.640 0.021 0.000 0.211 107 D C 0.652 176.880 176.300 -0.120 0.000 0.998 107 D CA 0.663 54.435 54.000 -0.379 0.000 0.873 107 D CB 0.611 41.128 40.800 -0.471 0.000 0.925 107 D HN 0.369 nan 8.370 nan 0.000 0.524 108 G N 0.292 108.997 108.800 -0.159 0.000 2.568 108 G HA2 0.426 4.398 3.960 0.021 0.000 0.293 108 G HA3 0.426 4.398 3.960 0.021 0.000 0.293 108 G C -0.460 174.424 174.900 -0.025 0.000 1.347 108 G CA -0.204 44.894 45.100 -0.003 0.000 1.039 108 G HN -0.104 nan 8.290 nan 0.000 0.523 109 K N -1.270 119.114 120.400 -0.028 0.000 2.477 109 K HA 0.673 5.006 4.320 0.021 0.000 0.255 109 K C -1.175 175.260 176.600 -0.275 0.000 0.952 109 K CA -0.629 55.620 56.287 -0.063 0.000 0.826 109 K CB 1.753 34.279 32.500 0.045 0.000 1.331 109 K HN 0.333 nan 8.250 nan 0.000 0.437 110 I N 1.584 121.999 120.570 -0.257 0.000 2.785 110 I HA 0.455 4.638 4.170 0.021 0.000 0.302 110 I C 0.510 176.446 176.117 -0.300 0.000 1.069 110 I CA -1.442 59.631 61.300 -0.378 0.000 1.045 110 I CB 2.230 40.151 38.000 -0.131 0.000 1.236 110 I HN 0.789 nan 8.210 nan 0.000 0.429 111 G N 4.075 112.676 108.800 -0.332 0.000 2.614 111 G HA2 0.293 4.266 3.960 0.021 0.000 0.239 111 G HA3 0.293 4.266 3.960 0.021 0.000 0.239 111 G C -2.487 172.464 174.900 0.086 0.000 1.240 111 G CA -0.551 44.534 45.100 -0.026 0.000 0.842 111 G HN 0.323 nan 8.290 nan 0.000 0.584 112 P HA 0.204 nan 4.420 nan 0.000 0.273 112 P C -2.475 174.934 177.300 0.181 0.000 1.250 112 P CA -1.042 62.152 63.100 0.156 0.000 0.793 112 P CB 0.843 32.621 31.700 0.129 0.000 1.011 113 P HA 0.295 nan 4.420 nan 0.000 0.279 113 P C -0.828 176.557 177.300 0.143 0.000 1.276 113 P CA -0.450 62.769 63.100 0.199 0.000 0.801 113 P CB 0.921 32.708 31.700 0.145 0.000 1.127 114 K N 0.965 121.468 120.400 0.171 0.000 2.334 114 K HA 0.440 4.773 4.320 0.021 0.000 0.265 114 K C -0.242 176.524 176.600 0.278 0.000 1.039 114 K CA -0.509 55.896 56.287 0.196 0.000 0.920 114 K CB 0.694 33.284 32.500 0.150 0.000 1.160 114 K HN 0.377 nan 8.250 nan 0.000 0.451 115 L N 2.567 123.878 121.223 0.147 0.000 2.350 115 L HA 0.287 4.640 4.340 0.021 0.000 0.275 115 L C -0.264 176.681 176.870 0.125 0.000 1.099 115 L CA -0.121 54.773 54.840 0.091 0.000 0.808 115 L CB 0.807 42.886 42.059 0.035 0.000 1.149 115 L HN 0.549 nan 8.230 nan 0.000 0.442 116 D N 3.517 123.962 120.400 0.075 0.000 2.602 116 D HA 0.403 5.056 4.640 0.021 0.000 0.245 116 D C -0.901 175.399 176.300 -0.000 0.000 1.325 116 D CA -0.199 53.850 54.000 0.082 0.000 0.952 116 D CB 2.567 43.490 40.800 0.206 0.000 1.317 116 D HN 0.282 nan 8.370 nan 0.000 0.577 117 I N 2.226 122.799 120.570 0.005 0.000 2.822 117 I HA 0.678 4.861 4.170 0.021 0.000 0.312 117 I C 0.049 176.162 176.117 -0.006 0.000 1.011 117 I CA -0.323 60.966 61.300 -0.018 0.000 1.105 117 I CB 1.140 39.136 38.000 -0.006 0.000 1.291 117 I HN 0.522 nan 8.210 nan 0.000 0.474 118 R N 3.469 123.958 120.500 -0.019 0.000 3.875 118 R HA 0.547 4.899 4.340 0.021 0.000 0.255 118 R C -1.694 174.595 176.300 -0.017 0.000 0.953 118 R CA -1.122 54.972 56.100 -0.009 0.000 0.771 118 R CB 0.819 31.114 30.300 -0.008 0.000 1.781 118 R HN 0.388 nan 8.270 nan 0.000 0.393 119 K N -0.216 120.175 120.400 -0.015 0.000 2.551 119 K HA 0.379 4.712 4.320 0.021 0.000 0.269 119 K C -1.729 174.860 176.600 -0.018 0.000 0.949 119 K CA -0.767 55.510 56.287 -0.018 0.000 0.849 119 K CB 2.760 35.258 32.500 -0.003 0.000 1.411 119 K HN 0.539 nan 8.250 nan 0.000 0.432 120 E N 1.750 121.936 120.200 -0.023 0.000 2.307 120 E HA 0.081 4.443 4.350 0.021 0.000 0.280 120 E C -0.506 176.084 176.600 -0.017 0.000 0.900 120 E CA -0.262 56.127 56.400 -0.019 0.000 0.790 120 E CB 2.123 31.808 29.700 -0.026 0.000 1.261 120 E HN 0.649 nan 8.360 nan 0.000 0.405 121 E N 1.779 121.973 120.200 -0.010 0.000 3.378 121 E HA -0.404 3.958 4.350 0.021 0.000 0.207 121 E C 1.150 177.747 176.600 -0.005 0.000 1.048 121 E CA 2.336 58.733 56.400 -0.006 0.000 1.889 121 E CB -0.201 29.495 29.700 -0.006 0.000 1.773 121 E HN 0.351 nan 8.360 nan 0.000 0.325 122 K N 1.087 121.481 120.400 -0.010 0.000 2.387 122 K HA 0.035 4.368 4.320 0.021 0.000 0.203 122 K C -0.353 176.231 176.600 -0.027 0.000 1.030 122 K CA 0.038 56.319 56.287 -0.010 0.000 1.099 122 K CB 0.469 32.966 32.500 -0.005 0.000 0.863 122 K HN 0.284 nan 8.250 nan 0.000 0.529 123 Q N 0.647 120.424 119.800 -0.038 0.000 2.305 123 Q HA 0.354 4.707 4.340 0.021 0.000 0.271 123 Q C -0.944 175.008 176.000 -0.080 0.000 1.046 123 Q CA -0.750 55.014 55.803 -0.065 0.000 0.798 123 Q CB 1.585 30.288 28.738 -0.058 0.000 1.286 123 Q HN 0.011 nan 8.270 nan 0.000 0.435 124 I N 3.223 123.716 120.570 -0.128 0.000 2.529 124 I HA 0.187 4.370 4.170 0.021 0.000 0.284 124 I C -0.184 175.856 176.117 -0.129 0.000 1.082 124 I CA -0.385 60.833 61.300 -0.136 0.000 1.406 124 I CB 0.820 38.683 38.000 -0.230 0.000 1.405 124 I HN 0.569 nan 8.210 nan 0.000 0.548 125 M N 7.352 126.891 119.600 -0.101 0.000 2.364 125 M HA 0.528 5.021 4.480 0.021 0.000 0.334 125 M C -0.528 175.702 176.300 -0.117 0.000 1.107 125 M CA -0.599 54.638 55.300 -0.105 0.000 0.988 125 M CB 1.426 33.977 32.600 -0.081 0.000 1.673 125 M HN 0.348 nan 8.290 nan 0.000 0.441 126 I N 1.959 122.442 120.570 -0.145 0.000 2.418 126 I HA 0.289 4.472 4.170 0.021 0.000 0.287 126 I C -0.597 175.393 176.117 -0.212 0.000 1.008 126 I CA -0.519 60.685 61.300 -0.161 0.000 1.104 126 I CB 1.974 39.868 38.000 -0.176 0.000 1.264 126 I HN 0.478 nan 8.210 nan 0.000 0.438 127 D N 7.557 127.807 120.400 -0.252 0.000 2.381 127 D HA 0.479 5.132 4.640 0.021 0.000 0.235 127 D C -0.546 175.417 176.300 -0.560 0.000 1.068 127 D CA -0.193 53.525 54.000 -0.469 0.000 0.832 127 D CB 1.835 42.293 40.800 -0.570 0.000 1.101 127 D HN 0.297 nan 8.370 nan 0.000 0.515 128 I N 4.053 124.264 120.570 -0.598 0.000 2.371 128 I HA 0.242 4.425 4.170 0.021 0.000 0.282 128 I C -0.231 175.521 176.117 -0.610 0.000 1.031 128 I CA -0.708 60.279 61.300 -0.521 0.000 1.180 128 I CB 0.427 38.076 38.000 -0.586 0.000 1.336 128 I HN 0.099 nan 8.210 nan 0.000 0.467 129 F N 4.645 124.448 119.950 -0.245 0.000 2.445 129 F HA 0.257 4.796 4.527 0.020 0.000 0.359 129 F C 1.252 176.989 175.800 -0.104 0.000 1.101 129 F CA -0.429 57.438 58.000 -0.222 0.000 1.177 129 F CB 0.064 39.004 39.000 -0.101 0.000 1.110 129 F HN 0.396 nan 8.300 nan 0.000 0.522 130 H N 2.877 122.087 119.070 0.233 0.000 2.998 130 H HA 0.034 4.603 4.556 0.021 0.000 0.353 130 H C -2.078 173.468 175.328 0.363 0.000 1.099 130 H CA -1.731 54.523 56.048 0.343 0.000 1.393 130 H CB -0.154 29.808 29.762 0.333 0.000 1.343 130 H HN 0.300 nan 8.280 nan 0.000 0.609 131 P HA -0.063 nan 4.420 nan 0.000 0.265 131 P C 0.690 178.158 177.300 0.280 0.000 1.187 131 P CA 0.339 63.685 63.100 0.409 0.000 0.766 131 P CB 0.592 32.577 31.700 0.474 0.000 0.820 132 S N 1.938 117.716 115.700 0.131 0.000 2.407 132 S HA -0.259 4.223 4.470 0.021 0.000 0.244 132 S C 1.818 176.416 174.600 -0.004 0.000 1.077 132 S CA 2.364 60.599 58.200 0.059 0.000 1.159 132 S CB -1.844 61.371 63.200 0.025 0.000 1.045 132 S HN 0.519 nan 8.310 nan 0.000 0.438 133 V N 0.637 120.456 119.914 -0.158 0.000 2.222 133 V HA -0.286 3.846 4.120 0.021 0.000 0.252 133 V C 2.048 178.006 176.094 -0.228 0.000 1.060 133 V CA 2.372 64.488 62.300 -0.307 0.000 1.027 133 V CB -1.799 29.655 31.823 -0.615 0.000 0.644 133 V HN 0.378 nan 8.190 nan 0.000 0.448 134 F N 0.981 120.979 119.950 0.079 0.000 2.095 134 F HA 0.013 4.551 4.527 0.018 0.000 0.298 134 F C 1.676 177.538 175.800 0.102 0.000 1.104 134 F CA 0.818 58.869 58.000 0.085 0.000 1.232 134 F CB -1.263 37.793 39.000 0.093 0.000 0.987 134 F HN -0.030 nan 8.300 nan 0.000 0.475 135 V N 1.643 121.748 119.914 0.319 0.000 2.266 135 V HA 0.178 4.311 4.120 0.021 0.000 0.240 135 V C 0.621 176.793 176.094 0.130 0.000 1.225 135 V CA 1.114 63.552 62.300 0.230 0.000 1.237 135 V CB -1.442 30.521 31.823 0.234 0.000 1.343 135 V HN 0.526 nan 8.190 nan 0.000 0.496 136 N N 1.606 120.373 118.700 0.112 0.000 2.765 136 N HA 0.436 5.188 4.740 0.021 0.000 0.256 136 N C 1.567 177.113 175.510 0.060 0.000 0.985 136 N CA 0.820 53.911 53.050 0.068 0.000 0.980 136 N CB 0.541 39.057 38.487 0.048 0.000 1.701 136 N HN 0.960 nan 8.380 nan 0.000 0.683 137 G N -0.436 108.404 108.800 0.067 0.000 2.205 137 G HA2 -0.012 3.961 3.960 0.021 0.000 0.180 137 G HA3 -0.012 3.961 3.960 0.021 0.000 0.180 137 G C 0.077 175.004 174.900 0.045 0.000 1.004 137 G CA 0.750 45.882 45.100 0.053 0.000 0.670 137 G HN 0.902 nan 8.290 nan 0.000 0.496 138 D N -1.531 118.896 120.400 0.046 0.000 3.012 138 D HA -0.133 4.520 4.640 0.021 0.000 0.222 138 D C 1.404 177.723 176.300 0.030 0.000 1.167 138 D CA 2.830 56.854 54.000 0.039 0.000 0.854 138 D CB -1.434 39.391 40.800 0.042 0.000 1.107 138 D HN 1.208 nan 8.370 nan 0.000 0.421 139 E N -1.100 119.116 120.200 0.027 0.000 2.201 139 E HA 0.402 4.765 4.350 0.021 0.000 0.193 139 E C 1.367 177.979 176.600 0.020 0.000 0.957 139 E CA 1.400 57.814 56.400 0.023 0.000 0.858 139 E CB -0.344 29.368 29.700 0.021 0.000 0.816 139 E HN 0.639 nan 8.360 nan 0.000 0.475 140 Q N -0.270 119.541 119.800 0.019 0.000 2.193 140 Q HA 0.678 5.031 4.340 0.021 0.000 0.246 140 Q C 0.734 176.742 176.000 0.014 0.000 0.959 140 Q CA 0.120 55.932 55.803 0.015 0.000 0.904 140 Q CB -0.272 28.474 28.738 0.014 0.000 1.238 140 Q HN 1.051 nan 8.270 nan 0.000 0.469 149 T N -0.279 114.307 114.554 0.053 0.000 3.148 149 T HA 0.124 4.487 4.350 0.021 0.000 0.253 149 T C 1.271 175.836 174.700 -0.224 0.000 1.134 149 T CA 0.432 62.497 62.100 -0.060 0.000 1.051 149 T CB -0.702 68.187 68.868 0.035 0.000 0.959 149 T HN 0.755 nan 8.240 nan 0.000 0.525 150 c N 3.949 122.537 118.600 -0.019 0.000 2.365 150 c HA 0.598 5.181 4.570 0.021 0.000 0.412 150 c C -0.509 173.617 174.090 0.059 0.000 1.023 150 c CA -1.246 55.100 56.329 0.029 0.000 1.287 150 c CB -2.863 39.729 42.510 0.137 0.000 1.675 150 c HN 0.626 nan 8.230 nan 0.000 0.520 151 Y N 3.041 123.306 120.300 -0.058 0.000 2.677 151 Y HA 0.731 5.292 4.550 0.018 0.000 0.334 151 Y C -0.654 175.006 175.900 -0.401 0.000 1.154 151 Y CA -2.371 55.529 58.100 -0.333 0.000 1.070 151 Y CB 0.234 38.503 38.460 -0.319 0.000 1.294 151 Y HN 0.092 nan 8.280 nan 0.000 0.475 152 I N 3.433 123.795 120.570 -0.347 0.000 2.416 152 I HA 0.289 4.472 4.170 0.021 0.000 0.288 152 I C 1.028 177.062 176.117 -0.138 0.000 1.051 152 I CA -0.187 60.874 61.300 -0.398 0.000 1.375 152 I CB 1.475 39.013 38.000 -0.770 0.000 1.407 152 I HN 0.966 nan 8.210 nan 0.000 0.516 153 R N 5.768 126.204 120.500 -0.106 0.000 2.102 153 R HA 0.236 4.589 4.340 0.021 0.000 0.208 153 R C 0.054 176.301 176.300 -0.088 0.000 1.131 153 R CA 0.296 56.406 56.100 0.017 0.000 1.054 153 R CB -0.111 30.245 30.300 0.094 0.000 0.954 153 R HN 0.412 nan 8.270 nan 0.000 0.465 154 V N -0.767 119.070 119.914 -0.128 0.000 2.540 154 V HA 0.520 4.652 4.120 0.021 0.000 0.302 154 V C -1.432 174.594 176.094 -0.114 0.000 1.035 154 V CA -1.331 60.917 62.300 -0.086 0.000 0.873 154 V CB 1.249 33.057 31.823 -0.025 0.000 0.992 154 V HN 0.036 nan 8.190 nan 0.000 0.428 155 Y N 2.918 123.238 120.300 0.033 0.000 2.320 155 Y HA 0.530 5.092 4.550 0.021 0.000 0.334 155 Y C 0.587 176.506 175.900 0.032 0.000 1.055 155 Y CA -0.720 57.409 58.100 0.049 0.000 1.143 155 Y CB 1.592 40.086 38.460 0.057 0.000 1.193 155 Y HN 0.681 nan 8.280 nan 0.000 0.477 156 N N 2.908 121.739 118.700 0.220 0.000 2.678 156 N HA 0.205 4.958 4.740 0.021 0.000 0.231 156 N C -1.165 174.343 175.510 -0.003 0.000 1.038 156 N CA -0.254 52.817 53.050 0.035 0.000 0.932 156 N CB 0.991 39.479 38.487 0.002 0.000 1.176 156 N HN 0.238 nan 8.380 nan 0.000 0.511 157 V N 3.671 123.580 119.914 -0.008 0.000 2.405 157 V HA 0.135 4.267 4.120 0.021 0.000 0.264 157 V C -0.221 175.837 176.094 -0.059 0.000 1.048 157 V CA -0.289 62.012 62.300 0.003 0.000 0.966 157 V CB -0.848 30.925 31.823 -0.083 0.000 1.015 157 V HN 0.376 nan 8.190 nan 0.000 0.477 158 Y N 3.506 123.851 120.300 0.075 0.000 2.334 158 Y HA 0.615 5.177 4.550 0.021 0.000 0.328 158 Y C 0.212 176.147 175.900 0.057 0.000 1.130 158 Y CA -0.861 57.301 58.100 0.103 0.000 1.163 158 Y CB 1.621 40.133 38.460 0.086 0.000 1.207 158 Y HN 0.323 nan 8.280 nan 0.000 0.471 159 V N 4.496 124.540 119.914 0.217 0.000 2.482 159 V HA 0.444 4.576 4.120 0.021 0.000 0.295 159 V C -0.445 175.769 176.094 0.199 0.000 1.026 159 V CA -1.098 61.294 62.300 0.153 0.000 0.856 159 V CB 1.574 33.427 31.823 0.050 0.000 1.001 159 V HN 0.706 nan 8.190 nan 0.000 0.424 160 R N 5.255 125.859 120.500 0.173 0.000 2.460 160 R HA 0.811 5.164 4.340 0.021 0.000 0.303 160 R C -1.123 175.247 176.300 0.117 0.000 0.968 160 R CA -0.520 55.662 56.100 0.137 0.000 0.889 160 R CB 1.733 32.090 30.300 0.097 0.000 1.123 160 R HN 0.774 nan 8.270 nan 0.000 0.455 161 M N 3.804 123.443 119.600 0.066 0.000 2.520 161 M HA 0.183 4.676 4.480 0.021 0.000 0.280 161 M C -0.399 175.866 176.300 -0.058 0.000 1.232 161 M CA -0.398 54.861 55.300 -0.068 0.000 0.892 161 M CB 1.767 34.323 32.600 -0.074 0.000 1.728 161 M HN 0.969 nan 8.290 nan 0.000 0.475 162 N N 1.312 119.947 118.700 -0.109 0.000 1.302 162 N HA -0.204 4.548 4.740 0.021 0.000 0.094 162 N C 0.045 175.542 175.510 -0.023 0.000 0.767 162 N CA 2.157 55.171 53.050 -0.060 0.000 0.827 162 N CB -0.601 37.858 38.487 -0.047 0.000 0.888 162 N HN 0.979 nan 8.380 nan 0.000 0.726 163 G N -0.204 108.592 108.800 -0.007 0.000 3.709 163 G HA2 0.436 4.408 3.960 0.021 0.000 0.272 163 G HA3 0.436 4.408 3.960 0.021 0.000 0.272 163 G C -0.753 174.161 174.900 0.022 0.000 1.259 163 G CA 0.231 45.335 45.100 0.007 0.000 1.512 163 G HN 0.466 nan 8.290 nan 0.000 0.625 164 S N -0.557 115.163 115.700 0.034 0.000 2.547 164 S HA 0.459 4.942 4.470 0.021 0.000 0.281 164 S C -0.757 173.891 174.600 0.079 0.000 1.118 164 S CA -0.789 57.442 58.200 0.051 0.000 0.947 164 S CB 2.751 65.981 63.200 0.049 0.000 1.053 164 S HN 0.500 nan 8.310 nan 0.000 0.482 165 E N 2.220 122.475 120.200 0.092 0.000 2.222 165 E HA 0.734 5.096 4.350 0.021 0.000 0.272 165 E C -1.038 175.643 176.600 0.135 0.000 0.982 165 E CA -0.864 55.615 56.400 0.132 0.000 0.842 165 E CB 1.078 30.867 29.700 0.148 0.000 1.144 165 E HN 0.690 nan 8.360 nan 0.000 0.397 166 I N 1.014 121.691 120.570 0.178 0.000 2.680 166 I HA 0.327 4.510 4.170 0.021 0.000 0.291 166 I C -1.470 174.768 176.117 0.201 0.000 1.244 166 I CA -0.537 60.850 61.300 0.145 0.000 1.042 166 I CB 1.849 39.920 38.000 0.118 0.000 1.277 166 I HN 0.628 nan 8.210 nan 0.000 0.423 167 Q N 4.741 124.570 119.800 0.049 0.000 2.195 167 Q HA 0.571 4.923 4.340 0.021 0.000 0.250 167 Q C -1.883 174.150 176.000 0.055 0.000 0.988 167 Q CA -0.717 55.084 55.803 -0.004 0.000 0.911 167 Q CB 2.633 31.209 28.738 -0.269 0.000 1.258 167 Q HN 0.667 nan 8.270 nan 0.000 0.475 168 Y N -0.370 119.817 120.300 -0.189 0.000 2.433 168 Y HA 0.337 4.900 4.550 0.021 0.000 0.337 168 Y C -0.071 175.769 175.900 -0.101 0.000 1.026 168 Y CA -0.956 57.079 58.100 -0.108 0.000 1.037 168 Y CB 1.999 40.416 38.460 -0.072 0.000 1.245 168 Y HN 0.368 nan 8.280 nan 0.000 0.443 169 K N 2.342 122.771 120.400 0.049 0.000 2.440 169 K HA 0.734 5.067 4.320 0.021 0.000 0.252 169 K C -1.164 175.487 176.600 0.085 0.000 1.044 169 K CA -0.525 55.783 56.287 0.036 0.000 0.962 169 K CB 0.797 33.297 32.500 0.000 0.000 1.269 169 K HN 0.590 nan 8.250 nan 0.000 0.505 170 I N 1.639 122.255 120.570 0.076 0.000 2.772 170 I HA -0.017 4.166 4.170 0.021 0.000 0.280 170 I C -1.820 174.340 176.117 0.072 0.000 1.623 170 I CA -0.512 60.843 61.300 0.092 0.000 1.119 170 I CB 1.152 39.240 38.000 0.147 0.000 1.545 170 I HN 0.243 nan 8.210 nan 0.000 0.419 171 L N 6.081 127.330 121.223 0.043 0.000 2.302 171 L HA 0.253 4.606 4.340 0.021 0.000 0.285 171 L C 1.676 178.554 176.870 0.013 0.000 1.090 171 L CA 0.139 54.990 54.840 0.019 0.000 0.866 171 L CB 0.741 42.806 42.059 0.010 0.000 1.244 171 L HN 0.758 nan 8.230 nan 0.000 0.435 172 T N -0.950 113.604 114.554 -0.001 0.000 2.836 172 T HA -0.239 4.124 4.350 0.021 0.000 0.268 172 T C 1.355 176.009 174.700 -0.076 0.000 1.080 172 T CA 1.445 63.534 62.100 -0.018 0.000 1.128 172 T CB 0.074 68.862 68.868 -0.134 0.000 0.839 172 T HN 0.518 nan 8.240 nan 0.000 0.507 173 Q N 1.885 121.634 119.800 -0.084 0.000 2.050 173 Q HA 0.139 4.492 4.340 0.021 0.000 0.200 173 Q C 1.212 177.177 176.000 -0.059 0.000 0.988 173 Q CA 0.845 56.582 55.803 -0.110 0.000 0.845 173 Q CB -0.302 28.368 28.738 -0.114 0.000 0.917 173 Q HN 0.781 nan 8.270 nan 0.000 0.481 174 K N 2.235 122.616 120.400 -0.032 0.000 2.081 174 K HA 0.240 4.572 4.320 0.021 0.000 0.230 174 K C -0.434 176.158 176.600 -0.013 0.000 1.199 174 K CA 0.093 56.367 56.287 -0.021 0.000 1.130 174 K CB -0.245 32.248 32.500 -0.012 0.000 1.386 174 K HN 0.100 nan 8.250 nan 0.000 0.280 175 E N 1.042 121.234 120.200 -0.015 0.000 2.857 175 E HA 0.021 4.384 4.350 0.021 0.000 0.309 175 E C -1.906 174.690 176.600 -0.007 0.000 1.113 175 E CA -0.490 55.907 56.400 -0.005 0.000 0.906 175 E CB 0.728 30.433 29.700 0.009 0.000 1.191 175 E HN 0.209 nan 8.360 nan 0.000 0.449 176 D N 2.721 123.117 120.400 -0.006 0.000 2.895 176 D HA 0.286 4.939 4.640 0.021 0.000 0.258 176 D C -0.419 175.877 176.300 -0.007 0.000 1.311 176 D CA -0.010 53.985 54.000 -0.008 0.000 0.843 176 D CB 0.421 41.214 40.800 -0.012 0.000 1.055 176 D HN 0.439 nan 8.370 nan 0.000 0.486 177 D N -1.156 119.244 120.400 0.000 0.000 2.379 177 D HA 0.100 4.752 4.640 0.021 0.000 0.218 177 D C 0.390 176.687 176.300 -0.006 0.000 1.006 177 D CA 0.302 54.295 54.000 -0.010 0.000 0.893 177 D CB 0.292 41.087 40.800 -0.007 0.000 1.019 177 D HN 0.233 nan 8.370 nan 0.000 0.503 178 c N 2.013 120.635 118.600 0.037 0.000 2.362 178 c HA 0.631 5.214 4.570 0.021 0.000 0.363 178 c C 0.139 174.277 174.090 0.080 0.000 1.220 178 c CA -0.679 55.707 56.329 0.096 0.000 2.379 178 c CB 1.059 43.691 42.510 0.204 0.000 2.351 178 c HN 0.414 nan 8.230 nan 0.000 0.582 179 D N -0.133 120.352 120.400 0.141 0.000 2.665 179 D HA 0.087 4.739 4.640 0.021 0.000 0.287 179 D C 0.090 176.509 176.300 0.199 0.000 1.266 179 D CA -0.418 53.642 54.000 0.100 0.000 0.830 179 D CB 0.466 41.292 40.800 0.042 0.000 1.356 179 D HN 0.335 nan 8.370 nan 0.000 0.437 180 E N -0.107 120.170 120.200 0.128 0.000 2.253 180 E HA -0.138 4.225 4.350 0.021 0.000 0.202 180 E C 1.598 178.365 176.600 0.279 0.000 1.014 180 E CA 1.244 57.743 56.400 0.166 0.000 0.823 180 E CB 0.074 29.829 29.700 0.093 0.000 0.736 180 E HN 0.449 nan 8.360 nan 0.000 0.478 181 I N -0.085 120.590 120.570 0.175 0.000 2.962 181 I HA -0.038 4.145 4.170 0.021 0.000 0.246 181 I C 1.661 177.665 176.117 -0.189 0.000 1.091 181 I CA 0.742 62.110 61.300 0.113 0.000 1.469 181 I CB -0.852 37.214 38.000 0.109 0.000 1.324 181 I HN 0.102 nan 8.210 nan 0.000 0.461 182 Q N -0.193 119.432 119.800 -0.292 0.000 3.184 182 Q HA 0.581 4.934 4.340 0.021 0.000 0.236 182 Q C -1.058 174.664 176.000 -0.463 0.000 1.038 182 Q CA -0.582 54.862 55.803 -0.598 0.000 0.857 182 Q CB 2.254 30.631 28.738 -0.603 0.000 1.957 182 Q HN 0.237 nan 8.270 nan 0.000 0.453 183 c N -0.251 118.110 118.600 -0.399 0.000 3.239 183 c HA 0.527 5.109 4.570 0.021 0.000 0.329 183 c C -1.436 172.512 174.090 -0.237 0.000 1.252 183 c CA -0.702 55.515 56.329 -0.187 0.000 1.323 183 c CB 2.390 44.843 42.510 -0.095 0.000 1.663 183 c HN 0.713 nan 8.230 nan 0.000 0.487 184 Q N 1.168 120.882 119.800 -0.143 0.000 2.399 184 Q HA 0.825 5.178 4.340 0.021 0.000 0.276 184 Q C -1.187 174.747 176.000 -0.110 0.000 1.098 184 Q CA -0.669 55.047 55.803 -0.145 0.000 0.827 184 Q CB 2.736 31.408 28.738 -0.110 0.000 1.386 184 Q HN 0.798 nan 8.270 nan 0.000 0.443 185 L N 0.550 121.698 121.223 -0.126 0.000 2.673 185 L HA 0.549 4.901 4.340 0.021 0.000 0.255 185 L C -1.095 175.689 176.870 -0.144 0.000 1.015 185 L CA -0.302 54.465 54.840 -0.120 0.000 0.930 185 L CB 1.021 42.989 42.059 -0.151 0.000 1.185 185 L HN 0.804 nan 8.230 nan 0.000 0.457 186 A N 4.491 127.249 122.820 -0.103 0.000 2.386 186 A HA 0.746 5.079 4.320 0.021 0.000 0.246 186 A C -0.319 177.191 177.584 -0.123 0.000 1.089 186 A CA 0.067 52.041 52.037 -0.105 0.000 0.790 186 A CB 0.413 19.372 19.000 -0.068 0.000 1.042 186 A HN 0.651 nan 8.150 nan 0.000 0.497 187 I N 0.883 121.369 120.570 -0.140 0.000 2.692 187 I HA 0.323 4.506 4.170 0.021 0.000 0.293 187 I C -2.567 173.467 176.117 -0.138 0.000 1.200 187 I CA -1.893 59.314 61.300 -0.154 0.000 1.036 187 I CB 2.896 40.727 38.000 -0.281 0.000 1.258 187 I HN 0.491 nan 8.210 nan 0.000 0.421 188 P HA 0.125 nan 4.420 nan 0.000 0.279 188 P C -0.291 176.957 177.300 -0.085 0.000 1.239 188 P CA -0.274 62.791 63.100 -0.057 0.000 0.789 188 P CB 1.373 33.068 31.700 -0.009 0.000 0.933 189 V N 2.647 122.530 119.914 -0.051 0.000 2.399 189 V HA -0.036 4.097 4.120 0.021 0.000 0.245 189 V C 1.558 177.724 176.094 0.121 0.000 1.089 189 V CA 0.559 62.867 62.300 0.013 0.000 1.196 189 V CB -1.372 30.485 31.823 0.057 0.000 1.221 189 V HN 0.681 nan 8.190 nan 0.000 0.482 190 S N 3.886 119.699 115.700 0.188 0.000 2.589 190 S HA 0.112 4.595 4.470 0.021 0.000 0.265 190 S C 0.989 175.714 174.600 0.209 0.000 1.342 190 S CA -0.037 58.293 58.200 0.215 0.000 1.005 190 S CB 0.431 63.768 63.200 0.229 0.000 0.909 190 S HN 0.944 nan 8.310 nan 0.000 0.555 191 S N 2.238 118.012 115.700 0.124 0.000 3.349 191 S HA -0.186 4.297 4.470 0.021 0.000 0.214 191 S C 0.996 175.624 174.600 0.046 0.000 0.578 191 S CA 0.820 59.064 58.200 0.073 0.000 1.380 191 S CB -1.948 61.289 63.200 0.061 0.000 0.888 191 S HN 0.960 nan 8.310 nan 0.000 0.349 192 L N -1.535 119.717 121.223 0.049 0.000 4.858 192 L HA -0.365 3.988 4.340 0.021 0.000 0.451 192 L C 0.541 177.414 176.870 0.005 0.000 1.075 192 L CA 1.819 56.676 54.840 0.029 0.000 0.913 192 L CB -0.641 41.427 42.059 0.014 0.000 1.714 192 L HN 0.812 nan 8.230 nan 0.000 0.966 193 N N -0.724 117.961 118.700 -0.025 0.000 2.421 193 N HA 0.411 5.164 4.740 0.021 0.000 0.285 193 N C -0.464 174.888 175.510 -0.262 0.000 1.027 193 N CA 0.020 52.994 53.050 -0.126 0.000 0.918 193 N CB 1.550 39.936 38.487 -0.167 0.000 1.152 193 N HN 0.128 nan 8.380 nan 0.000 0.485 194 S N 1.213 116.783 115.700 -0.217 0.000 2.718 194 S HA 0.433 4.916 4.470 0.021 0.000 0.300 194 S C -1.145 173.272 174.600 -0.306 0.000 1.117 194 S CA -0.047 58.018 58.200 -0.225 0.000 1.002 194 S CB 0.980 64.176 63.200 -0.007 0.000 1.092 194 S HN 0.774 nan 8.310 nan 0.000 0.542 195 Q N 1.090 120.760 119.800 -0.217 0.000 2.232 195 Q HA -0.132 4.221 4.340 0.021 0.000 0.281 195 Q C -2.246 173.635 176.000 -0.199 0.000 1.215 195 Q CA 0.485 56.208 55.803 -0.133 0.000 0.593 195 Q CB -2.273 26.405 28.738 -0.100 0.000 0.961 195 Q HN 0.605 nan 8.270 nan 0.000 0.341 196 Y N 0.011 120.315 120.300 0.007 0.000 2.299 196 Y HA 0.592 5.155 4.550 0.021 0.000 0.326 196 Y C 0.714 176.619 175.900 0.008 0.000 1.164 196 Y CA -0.263 57.842 58.100 0.008 0.000 1.234 196 Y CB 1.352 39.810 38.460 -0.003 0.000 1.219 196 Y HN 0.468 nan 8.280 nan 0.000 0.497 197 c N 3.660 122.357 118.600 0.163 0.000 2.344 197 c HA 0.598 5.181 4.570 0.021 0.000 0.326 197 c C -0.369 173.780 174.090 0.099 0.000 1.201 197 c CA -1.159 55.230 56.329 0.101 0.000 1.410 197 c CB -0.251 42.299 42.510 0.067 0.000 2.070 197 c HN 0.537 nan 8.230 nan 0.000 0.445 198 V N 3.942 123.899 119.914 0.073 0.000 2.532 198 V HA 0.823 4.956 4.120 0.021 0.000 0.295 198 V C 0.096 176.231 176.094 0.069 0.000 1.041 198 V CA -0.049 62.287 62.300 0.060 0.000 0.926 198 V CB 1.902 33.731 31.823 0.010 0.000 0.992 198 V HN 1.014 nan 8.190 nan 0.000 0.457 199 S N 1.621 117.386 115.700 0.109 0.000 2.570 199 S HA 0.956 5.438 4.470 0.021 0.000 0.270 199 S C -0.735 173.992 174.600 0.212 0.000 1.149 199 S CA -0.508 57.756 58.200 0.108 0.000 0.837 199 S CB 2.106 65.328 63.200 0.038 0.000 1.124 199 S HN 1.517 nan 8.310 nan 0.000 0.465 200 A N 1.304 124.238 122.820 0.190 0.000 2.540 200 A HA 0.738 5.070 4.320 0.021 0.000 0.297 200 A C -1.125 176.616 177.584 0.263 0.000 1.056 200 A CA -0.863 51.328 52.037 0.256 0.000 0.700 200 A CB 1.269 20.337 19.000 0.113 0.000 1.280 200 A HN 0.953 nan 8.150 nan 0.000 0.398 201 E N 1.506 121.919 120.200 0.355 0.000 2.277 201 E HA 0.733 5.096 4.350 0.021 0.000 0.266 201 E C 0.136 176.947 176.600 0.352 0.000 0.901 201 E CA -0.863 55.725 56.400 0.313 0.000 0.782 201 E CB 2.151 32.015 29.700 0.273 0.000 1.228 201 E HN 0.819 nan 8.360 nan 0.000 0.424 202 G N 0.485 109.448 108.800 0.272 0.000 2.471 202 G HA2 0.536 4.509 3.960 0.021 0.000 0.332 202 G HA3 0.536 4.509 3.960 0.021 0.000 0.332 202 G C -0.982 173.930 174.900 0.020 0.000 1.176 202 G CA -0.706 44.447 45.100 0.088 0.000 0.949 202 G HN 0.333 nan 8.290 nan 0.000 0.488 203 V N 0.724 120.586 119.914 -0.087 0.000 2.789 203 V HA 0.494 4.626 4.120 0.021 0.000 0.311 203 V C -0.188 175.851 176.094 -0.092 0.000 1.073 203 V CA -0.621 61.653 62.300 -0.044 0.000 0.921 203 V CB 1.748 33.554 31.823 -0.029 0.000 1.009 203 V HN 0.625 nan 8.190 nan 0.000 0.426 204 L N 2.034 123.225 121.223 -0.053 0.000 2.344 204 L HA 0.552 4.905 4.340 0.021 0.000 0.272 204 L C -0.097 176.699 176.870 -0.123 0.000 1.035 204 L CA -0.928 53.863 54.840 -0.081 0.000 0.807 204 L CB 1.024 43.084 42.059 0.001 0.000 1.237 204 L HN 0.648 nan 8.230 nan 0.000 0.442 205 H N 0.976 119.807 119.070 -0.399 0.000 3.026 205 H HA 0.284 4.853 4.556 0.023 0.000 0.289 205 H C 0.312 175.422 175.328 -0.363 0.000 1.022 205 H CA 0.939 56.682 56.048 -0.508 0.000 1.477 205 H CB 0.326 29.399 29.762 -1.148 0.000 1.510 205 H HN 0.483 nan 8.280 nan 0.000 0.535 206 V N 3.148 122.738 119.914 -0.541 0.000 0.461 206 V HA -0.336 3.797 4.120 0.021 0.000 0.092 206 V C 1.515 177.252 176.094 -0.593 0.000 2.483 206 V CA 0.786 62.662 62.300 -0.707 0.000 3.685 206 V CB -1.590 29.564 31.823 -1.114 0.000 0.961 206 V HN 0.673 nan 8.190 nan 0.000 1.009 207 W N 1.908 123.110 121.300 -0.163 0.000 3.077 207 W HA 0.477 5.148 4.660 0.017 0.000 0.266 207 W C 1.770 178.230 176.519 -0.100 0.000 1.300 207 W CA 1.292 58.565 57.345 -0.121 0.000 1.586 207 W CB -0.066 29.326 29.460 -0.114 0.000 1.103 207 W HN 1.065 nan 8.180 nan 0.000 0.652 208 G N 1.842 110.680 108.800 0.064 0.000 2.295 208 G HA2 -0.265 3.708 3.960 0.021 0.000 0.287 208 G HA3 -0.265 3.708 3.960 0.021 0.000 0.287 208 G C -0.209 174.722 174.900 0.051 0.000 1.055 208 G CA 0.090 45.202 45.100 0.020 0.000 0.922 208 G HN -0.008 nan 8.290 nan 0.000 0.503 209 V N 1.233 121.189 119.914 0.071 0.000 2.488 209 V HA 0.436 4.568 4.120 0.021 0.000 0.277 209 V C 1.205 177.329 176.094 0.050 0.000 1.046 209 V CA 0.219 62.552 62.300 0.056 0.000 0.986 209 V CB 1.097 32.946 31.823 0.043 0.000 0.989 209 V HN 0.486 nan 8.190 nan 0.000 0.475 210 T N 3.285 117.873 114.554 0.056 0.000 2.899 210 T HA 0.377 4.740 4.350 0.021 0.000 0.295 210 T C 0.591 175.339 174.700 0.080 0.000 1.033 210 T CA -0.339 61.805 62.100 0.073 0.000 1.084 210 T CB 1.021 69.941 68.868 0.088 0.000 0.979 210 T HN 0.915 nan 8.240 nan 0.000 0.532 211 T N -0.485 114.133 114.554 0.108 0.000 2.852 211 T HA 0.354 4.717 4.350 0.021 0.000 0.281 211 T C -0.017 174.751 174.700 0.112 0.000 0.993 211 T CA -1.059 61.111 62.100 0.116 0.000 0.933 211 T CB 0.437 69.416 68.868 0.185 0.000 1.187 211 T HN 0.565 nan 8.240 nan 0.000 0.559 212 E N 0.822 121.086 120.200 0.108 0.000 2.338 212 E HA 0.146 4.509 4.350 0.021 0.000 0.272 212 E C -0.233 176.438 176.600 0.118 0.000 1.029 212 E CA -0.444 56.024 56.400 0.113 0.000 0.872 212 E CB 0.877 30.658 29.700 0.134 0.000 1.015 212 E HN 0.463 nan 8.360 nan 0.000 0.417 213 K N 2.610 123.064 120.400 0.089 0.000 2.349 213 K HA 0.043 4.376 4.320 0.021 0.000 0.289 213 K C 0.064 176.702 176.600 0.063 0.000 1.064 213 K CA -0.252 56.079 56.287 0.073 0.000 0.947 213 K CB 0.541 33.037 32.500 -0.007 0.000 1.007 213 K HN 0.560 nan 8.250 nan 0.000 0.478 214 S N 3.604 119.355 115.700 0.084 0.000 2.563 214 S HA -0.032 4.450 4.470 0.021 0.000 0.269 214 S C 0.122 174.749 174.600 0.045 0.000 1.364 214 S CA -0.272 57.971 58.200 0.072 0.000 1.010 214 S CB 0.741 63.989 63.200 0.079 0.000 0.877 214 S HN 0.684 nan 8.310 nan 0.000 0.549 215 K N 0.625 121.050 120.400 0.041 0.000 2.154 215 K HA 0.163 4.495 4.320 0.021 0.000 0.264 215 K C -0.000 176.618 176.600 0.029 0.000 1.008 215 K CA -0.340 55.963 56.287 0.027 0.000 0.937 215 K CB 0.419 32.934 32.500 0.024 0.000 1.002 215 K HN 0.727 nan 8.250 nan 0.000 0.469 216 E N 1.229 121.443 120.200 0.023 0.000 2.415 216 E HA -0.036 4.327 4.350 0.021 0.000 0.263 216 E C -0.825 175.794 176.600 0.031 0.000 0.995 216 E CA 0.009 56.427 56.400 0.030 0.000 0.915 216 E CB 1.170 30.886 29.700 0.027 0.000 0.951 216 E HN 0.192 nan 8.360 nan 0.000 0.449 217 V N 6.009 125.945 119.914 0.036 0.000 2.225 217 V HA 0.122 4.254 4.120 0.021 0.000 0.264 217 V C -0.089 176.029 176.094 0.040 0.000 1.067 217 V CA -0.612 61.709 62.300 0.035 0.000 0.903 217 V CB -0.530 31.315 31.823 0.037 0.000 1.136 217 V HN 0.786 nan 8.190 nan 0.000 0.456 218 c N 4.856 123.480 118.600 0.041 0.000 2.779 218 c HA 0.421 5.003 4.570 0.021 0.000 0.334 218 c C 0.516 174.640 174.090 0.058 0.000 1.406 218 c CA -0.248 56.113 56.329 0.054 0.000 2.281 218 c CB 0.215 42.750 42.510 0.042 0.000 2.437 218 c HN 0.790 nan 8.230 nan 0.000 0.748 219 I N -0.747 119.871 120.570 0.081 0.000 3.006 219 I HA 0.362 4.544 4.170 0.021 0.000 0.306 219 I C 0.396 176.563 176.117 0.083 0.000 1.250 219 I CA 0.122 61.471 61.300 0.083 0.000 0.996 219 I CB 2.040 40.100 38.000 0.099 0.000 1.261 219 I HN 0.977 nan 8.210 nan 0.000 0.442 220 T N 1.816 116.408 114.554 0.064 0.000 1.611 220 T HA -0.296 4.067 4.350 0.021 0.000 0.771 220 T C 0.754 175.465 174.700 0.019 0.000 0.998 220 T CA 1.329 63.457 62.100 0.047 0.000 4.060 220 T CB -1.761 67.149 68.868 0.070 0.000 2.308 220 T HN 1.177 nan 8.240 nan 0.000 0.396 221 I N 0.000 120.572 120.570 0.003 0.000 2.984 221 I HA 0.000 4.183 4.170 0.021 0.000 0.288 221 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 221 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 221 I HN 0.000 nan 8.210 nan 0.000 0.494