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 2zcy_1_Y DATA FIRST_RESID 1 DATA SEQUENCE TTTLAFRFQK GIIVAVDSRA TAGNWVASQT VKKVIEINPF LLGTMAGGAA DATA SEQUENCE DCQFWETWLG SQCRLHELRE KERISVAAAS KILSNLVYQY KGAGLSMGTM DATA SEQUENCE ICGYTEGPTI YYVDSDGTRL KGDIFCVGSG QTFAYGVLDS NYKWDLSVED DATA SEQUENCE ALYLGKRSIL AAAHRDAYSG GSVNLYHVTE DXGWIYHGNH DVGELFWKVK DATA SEQUENCE EEEGSFNNVI G 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.759 174.700 0.098 0.000 1.109 1 T CA 0.000 62.158 62.100 0.097 0.000 1.349 1 T CB 0.000 68.911 68.868 0.072 0.000 0.612 2 T N 2.551 117.152 114.554 0.077 0.000 2.991 2 T HA 0.775 5.125 4.350 0.000 0.000 0.303 2 T C -0.649 174.081 174.700 0.050 0.000 1.015 2 T CA -0.873 61.267 62.100 0.066 0.000 1.007 2 T CB 1.687 70.602 68.868 0.078 0.000 1.034 2 T HN 0.892 nan 8.240 nan 0.000 0.446 3 T N 1.877 116.452 114.554 0.035 0.000 2.952 3 T HA 0.794 5.145 4.350 0.000 0.000 0.305 3 T C -1.013 173.702 174.700 0.025 0.000 1.064 3 T CA -1.024 61.101 62.100 0.041 0.000 1.008 3 T CB 1.524 70.422 68.868 0.050 0.000 1.078 3 T HN 0.590 nan 8.240 nan 0.000 0.459 4 L N -0.221 121.032 121.223 0.051 0.000 2.424 4 L HA 1.043 5.383 4.340 0.000 0.000 0.258 4 L C -1.415 175.530 176.870 0.125 0.000 0.995 4 L CA -1.384 53.498 54.840 0.071 0.000 0.821 4 L CB 1.040 43.132 42.059 0.054 0.000 1.383 4 L HN 1.219 nan 8.230 nan 0.000 0.410 5 A N 2.701 125.627 122.820 0.177 0.000 2.459 5 A HA 0.878 5.198 4.320 0.000 0.000 0.296 5 A C -1.436 176.282 177.584 0.225 0.000 1.039 5 A CA -0.379 51.739 52.037 0.135 0.000 0.698 5 A CB 1.439 20.522 19.000 0.139 0.000 1.261 5 A HN 1.099 nan 8.150 nan 0.000 0.405 6 F N -0.339 119.649 119.950 0.064 0.000 2.619 6 F HA 0.836 5.363 4.527 0.000 0.000 0.308 6 F C -0.580 175.311 175.800 0.153 0.000 1.097 6 F CA -0.969 57.060 58.000 0.048 0.000 0.953 6 F CB 1.399 40.380 39.000 -0.032 0.000 1.287 6 F HN 0.556 nan 8.300 nan 0.000 0.446 7 R N 2.492 123.223 120.500 0.384 0.000 2.404 7 R HA 0.775 5.115 4.340 0.000 0.000 0.291 7 R C -1.224 175.334 176.300 0.430 0.000 1.025 7 R CA -0.578 55.751 56.100 0.380 0.000 0.991 7 R CB 1.398 31.937 30.300 0.397 0.000 1.053 7 R HN 0.838 nan 8.270 nan 0.000 0.479 8 F N -1.229 118.454 119.950 -0.446 0.000 2.779 8 F HA 0.218 4.745 4.527 0.000 0.000 0.316 8 F C -0.787 174.151 175.800 -1.436 0.000 1.164 8 F CA -1.559 55.738 58.000 -1.172 0.000 0.924 8 F CB 1.088 39.861 39.000 -0.378 0.000 1.348 8 F HN 0.243 nan 8.300 nan 0.000 0.467 9 Q N 2.808 121.466 119.800 -1.903 0.000 2.608 9 Q HA -0.066 4.274 4.340 0.000 0.000 0.301 9 Q C 0.137 175.659 176.000 -0.797 0.000 1.257 9 Q CA 0.260 55.502 55.803 -0.936 0.000 1.044 9 Q CB 0.389 28.857 28.738 -0.451 0.000 1.232 9 Q HN 0.738 nan 8.270 nan 0.000 0.448 10 K N 2.460 122.896 120.400 0.060 0.000 2.742 10 K HA -0.134 4.186 4.320 0.000 0.000 0.202 10 K C 0.799 177.425 176.600 0.042 0.000 0.977 10 K CA 1.074 57.389 56.287 0.045 0.000 0.926 10 K CB -0.897 31.624 32.500 0.034 0.000 0.768 10 K HN 0.659 nan 8.250 nan 0.000 0.484 11 G N -0.541 107.940 108.800 -0.531 0.000 3.356 11 G HA2 0.706 4.666 3.960 0.000 0.000 0.178 11 G HA3 0.706 4.666 3.960 0.000 0.000 0.178 11 G C -0.818 174.279 174.900 0.329 0.000 1.175 11 G CA -0.846 44.324 45.100 0.116 0.000 0.840 11 G HN 0.143 nan 8.290 nan 0.000 0.658 12 I N 0.772 121.608 120.570 0.444 0.000 2.647 12 I HA 0.406 4.576 4.170 0.000 0.000 0.295 12 I C -1.141 175.054 176.117 0.130 0.000 1.078 12 I CA -0.718 60.738 61.300 0.261 0.000 1.048 12 I CB 2.408 40.512 38.000 0.174 0.000 1.239 12 I HN 0.071 nan 8.210 nan 0.000 0.421 13 I N 5.830 126.173 120.570 -0.378 0.000 2.404 13 I HA 0.480 4.650 4.170 0.000 0.000 0.293 13 I C -0.337 175.592 176.117 -0.314 0.000 0.992 13 I CA -0.768 60.225 61.300 -0.511 0.000 1.149 13 I CB 1.890 39.171 38.000 -1.198 0.000 1.315 13 I HN 0.158 nan 8.210 nan 0.000 0.446 14 V N 5.105 124.984 119.914 -0.059 0.000 2.525 14 V HA 0.813 4.933 4.120 0.000 0.000 0.299 14 V C -0.094 176.069 176.094 0.115 0.000 1.034 14 V CA -0.575 61.744 62.300 0.032 0.000 0.863 14 V CB 1.748 33.593 31.823 0.037 0.000 0.999 14 V HN 0.889 nan 8.190 nan 0.000 0.423 15 A N 4.507 127.386 122.820 0.099 0.000 2.449 15 A HA 1.004 5.324 4.320 0.000 0.000 0.302 15 A C -0.806 176.840 177.584 0.102 0.000 1.048 15 A CA -0.518 51.591 52.037 0.120 0.000 0.708 15 A CB 2.176 21.233 19.000 0.095 0.000 1.274 15 A HN 1.661 nan 8.150 nan 0.000 0.410 16 V N -0.222 119.758 119.914 0.110 0.000 3.181 16 V HA 0.800 4.920 4.120 0.000 0.000 0.308 16 V C -0.606 175.534 176.094 0.077 0.000 1.214 16 V CA -0.521 61.829 62.300 0.084 0.000 1.053 16 V CB 1.909 33.778 31.823 0.077 0.000 1.069 16 V HN 1.050 nan 8.190 nan 0.000 0.441 17 D N 0.941 121.378 120.400 0.061 0.000 2.539 17 D HA 0.467 5.107 4.640 0.000 0.000 0.280 17 D C 0.271 176.597 176.300 0.045 0.000 1.208 17 D CA 0.161 54.191 54.000 0.051 0.000 1.088 17 D CB 1.948 42.774 40.800 0.044 0.000 1.149 17 D HN 1.211 nan 8.370 nan 0.000 0.596 18 S N -1.763 113.955 115.700 0.030 0.000 3.073 18 S HA 0.164 4.634 4.470 0.000 0.000 0.252 18 S C 0.165 174.771 174.600 0.009 0.000 0.953 18 S CA -0.816 57.398 58.200 0.023 0.000 1.105 18 S CB 0.041 63.254 63.200 0.022 0.000 1.070 18 S HN 0.552 nan 8.310 nan 0.000 0.574 19 R N 1.390 121.897 120.500 0.011 0.000 2.368 19 R HA 0.770 5.110 4.340 0.000 0.000 0.302 19 R C -0.804 175.499 176.300 0.006 0.000 1.002 19 R CA -0.177 55.922 56.100 -0.002 0.000 0.929 19 R CB 1.139 31.438 30.300 -0.002 0.000 1.073 19 R HN 0.360 nan 8.270 nan 0.000 0.464 20 A N 2.848 125.660 122.820 -0.013 0.000 2.331 20 A HA 0.511 4.831 4.320 0.000 0.000 0.320 20 A C -0.766 176.806 177.584 -0.020 0.000 1.138 20 A CA -0.661 51.373 52.037 -0.005 0.000 0.790 20 A CB 1.461 20.463 19.000 0.004 0.000 1.206 20 A HN 0.811 nan 8.150 nan 0.000 0.470 21 T N -0.773 113.777 114.554 -0.006 0.000 2.876 21 T HA 0.745 5.095 4.350 0.000 0.000 0.289 21 T C -0.382 174.337 174.700 0.031 0.000 1.014 21 T CA -0.132 61.969 62.100 0.002 0.000 0.986 21 T CB 1.853 70.727 68.868 0.011 0.000 1.021 21 T HN 1.544 nan 8.240 nan 0.000 0.458 22 A N 1.928 124.833 122.820 0.141 0.000 2.644 22 A HA 0.830 5.150 4.320 0.000 0.000 0.343 22 A C 1.159 178.829 177.584 0.143 0.000 1.324 22 A CA 0.087 52.214 52.037 0.150 0.000 0.846 22 A CB -0.683 18.471 19.000 0.258 0.000 1.128 22 A HN 2.139 nan 8.150 nan 0.000 0.484 23 G N 2.121 110.939 108.800 0.030 0.000 2.552 23 G HA2 -0.300 3.660 3.960 0.000 0.000 0.267 23 G HA3 -0.300 3.660 3.960 0.000 0.000 0.267 23 G C 0.591 175.554 174.900 0.104 0.000 1.174 23 G CA 0.411 45.535 45.100 0.040 0.000 0.955 23 G HN 0.632 nan 8.290 nan 0.000 0.546 24 N N 0.445 119.263 118.700 0.198 0.000 2.236 24 N HA 0.117 4.857 4.740 0.000 0.000 0.196 24 N C 0.351 176.008 175.510 0.244 0.000 1.114 24 N CA 0.237 53.441 53.050 0.257 0.000 0.859 24 N CB 0.239 38.848 38.487 0.204 0.000 0.982 24 N HN 0.571 nan 8.380 nan 0.000 0.493 25 W N 2.118 123.453 121.300 0.059 0.000 2.272 25 W HA 0.279 4.939 4.660 0.000 0.000 0.318 25 W C -0.974 175.571 176.519 0.044 0.000 1.255 25 W CA -0.314 57.054 57.345 0.039 0.000 1.200 25 W CB 0.776 30.248 29.460 0.020 0.000 1.170 25 W HN -0.394 nan 8.180 nan 0.000 0.549 26 V N 8.581 128.014 119.914 -0.801 0.000 2.339 26 V HA 0.098 4.218 4.120 0.000 0.000 0.261 26 V C 1.183 176.647 176.094 -1.050 0.000 1.058 26 V CA 0.420 62.312 62.300 -0.679 0.000 0.897 26 V CB 0.092 31.632 31.823 -0.473 0.000 1.052 26 V HN 0.795 nan 8.190 nan 0.000 0.480 27 A N 4.093 126.611 122.820 -0.503 0.000 1.897 27 A HA 0.152 4.472 4.320 0.000 0.000 0.215 27 A C 1.203 178.730 177.584 -0.095 0.000 1.181 27 A CA 1.342 53.303 52.037 -0.127 0.000 0.620 27 A CB 0.101 19.174 19.000 0.121 0.000 0.821 27 A HN 0.767 nan 8.150 nan 0.000 0.443 28 S N -2.640 112.996 115.700 -0.107 0.000 2.547 28 S HA 0.460 4.930 4.470 0.000 0.000 0.270 28 S C -0.806 173.752 174.600 -0.070 0.000 1.150 28 S CA -0.570 57.590 58.200 -0.066 0.000 0.850 28 S CB 1.262 64.454 63.200 -0.014 0.000 1.118 28 S HN 0.263 nan 8.310 nan 0.000 0.461 29 Q N 1.350 121.117 119.800 -0.055 0.000 2.149 29 Q HA 0.158 4.498 4.340 0.000 0.000 0.221 29 Q C 0.293 176.281 176.000 -0.019 0.000 0.807 29 Q CA 0.309 56.086 55.803 -0.044 0.000 1.000 29 Q CB 1.227 29.933 28.738 -0.054 0.000 1.157 29 Q HN 0.832 nan 8.270 nan 0.000 0.487 30 T N -2.661 111.886 114.554 -0.012 0.000 3.415 30 T HA 0.376 4.727 4.350 0.000 0.000 0.282 30 T C 0.136 174.839 174.700 0.004 0.000 1.007 30 T CA -0.267 61.833 62.100 -0.001 0.000 0.958 30 T CB -0.025 68.843 68.868 -0.000 0.000 1.171 30 T HN -0.216 nan 8.240 nan 0.000 0.500 31 V N 1.651 121.568 119.914 0.006 0.000 2.607 31 V HA 0.452 4.572 4.120 0.000 0.000 0.289 31 V C 0.044 176.145 176.094 0.012 0.000 1.053 31 V CA -0.887 61.418 62.300 0.009 0.000 0.996 31 V CB 1.125 32.955 31.823 0.011 0.000 0.995 31 V HN 0.337 nan 8.190 nan 0.000 0.476 32 K N 3.656 124.059 120.400 0.005 0.000 2.250 32 K HA 0.297 4.617 4.320 0.000 0.000 0.285 32 K C 0.638 177.238 176.600 -0.000 0.000 1.097 32 K CA 0.108 56.396 56.287 0.002 0.000 0.913 32 K CB 0.364 32.851 32.500 -0.020 0.000 1.179 32 K HN 0.454 nan 8.250 nan 0.000 0.462 33 K N 0.974 121.382 120.400 0.013 0.000 2.458 33 K HA 0.104 4.424 4.320 0.000 0.000 0.194 33 K C -0.280 176.308 176.600 -0.021 0.000 1.024 33 K CA 0.097 56.389 56.287 0.008 0.000 1.108 33 K CB 0.388 32.904 32.500 0.026 0.000 0.846 33 K HN 0.157 nan 8.250 nan 0.000 0.518 34 V N 2.698 122.579 119.914 -0.055 0.000 2.444 34 V HA 0.275 4.395 4.120 0.000 0.000 0.294 34 V C -0.366 175.605 176.094 -0.204 0.000 1.022 34 V CA -0.871 61.327 62.300 -0.169 0.000 0.850 34 V CB 1.849 33.498 31.823 -0.289 0.000 0.992 34 V HN 0.075 nan 8.190 nan 0.000 0.426 35 I N 3.675 124.130 120.570 -0.192 0.000 2.336 35 I HA 0.374 4.544 4.170 0.000 0.000 0.292 35 I C 0.525 176.509 176.117 -0.222 0.000 0.991 35 I CA -0.345 60.863 61.300 -0.155 0.000 1.227 35 I CB 1.580 39.537 38.000 -0.071 0.000 1.366 35 I HN 0.706 nan 8.210 nan 0.000 0.466 36 E N 6.084 126.156 120.200 -0.213 0.000 1.893 36 E HA 0.149 4.499 4.350 0.000 0.000 0.269 36 E C 1.034 177.640 176.600 0.009 0.000 1.129 36 E CA -0.326 55.963 56.400 -0.185 0.000 0.904 36 E CB 0.758 30.376 29.700 -0.136 0.000 1.077 36 E HN 0.397 nan 8.360 nan 0.000 0.407 37 I N 1.963 122.545 120.570 0.020 0.000 2.208 37 I HA -0.214 3.956 4.170 0.000 0.000 0.245 37 I C 0.755 176.945 176.117 0.122 0.000 1.097 37 I CA 1.399 62.733 61.300 0.058 0.000 1.363 37 I CB -1.505 36.529 38.000 0.057 0.000 1.051 37 I HN 0.537 nan 8.210 nan 0.000 0.413 38 N N -2.802 116.034 118.700 0.228 0.000 3.533 38 N HA 0.133 4.873 4.740 0.000 0.000 0.229 38 N C -2.750 172.951 175.510 0.318 0.000 1.418 38 N CA -1.020 52.175 53.050 0.242 0.000 0.880 38 N CB 0.353 38.954 38.487 0.189 0.000 1.415 38 N HN -0.381 nan 8.380 nan 0.000 0.491 39 P HA -0.075 nan 4.420 nan 0.000 0.220 39 P C -0.249 176.534 177.300 -0.862 0.000 1.144 39 P CA 1.631 64.340 63.100 -0.651 0.000 0.808 39 P CB -0.123 31.154 31.700 -0.706 0.000 0.763 40 F N -3.623 116.393 119.950 0.110 0.000 2.798 40 F HA 0.291 4.818 4.527 0.000 0.000 0.328 40 F C 0.734 176.700 175.800 0.277 0.000 1.098 40 F CA -0.215 57.895 58.000 0.184 0.000 1.172 40 F CB 0.520 39.587 39.000 0.112 0.000 1.072 40 F HN -0.270 nan 8.300 nan 0.000 0.555 41 L N 1.978 123.463 121.223 0.437 0.000 2.385 41 L HA 0.608 4.948 4.340 0.000 0.000 0.273 41 L C -0.962 175.996 176.870 0.147 0.000 0.990 41 L CA -0.582 54.422 54.840 0.273 0.000 0.821 41 L CB 2.534 44.709 42.059 0.195 0.000 1.279 41 L HN -0.058 nan 8.230 nan 0.000 0.412 42 L N 2.100 123.340 121.223 0.029 0.000 2.370 42 L HA 0.802 5.142 4.340 0.000 0.000 0.266 42 L C -0.038 176.776 176.870 -0.094 0.000 1.002 42 L CA -0.670 54.070 54.840 -0.168 0.000 0.818 42 L CB 2.346 44.194 42.059 -0.352 0.000 1.325 42 L HN 0.634 nan 8.230 nan 0.000 0.418 43 G N -0.044 108.679 108.800 -0.129 0.000 2.617 43 G HA2 0.622 4.582 3.960 0.000 0.000 0.306 43 G HA3 0.622 4.582 3.960 0.000 0.000 0.306 43 G C -0.675 174.179 174.900 -0.077 0.000 1.360 43 G CA -0.335 44.730 45.100 -0.058 0.000 0.983 43 G HN 0.511 nan 8.290 nan 0.000 0.496 44 T N -0.588 113.949 114.554 -0.028 0.000 2.943 44 T HA 0.760 5.110 4.350 0.000 0.000 0.284 44 T C 0.138 174.846 174.700 0.012 0.000 1.015 44 T CA -0.789 61.302 62.100 -0.015 0.000 1.042 44 T CB 1.670 70.548 68.868 0.016 0.000 1.055 44 T HN 0.367 nan 8.240 nan 0.000 0.500 45 M N 1.688 121.299 119.600 0.018 0.000 2.321 45 M HA 0.705 5.185 4.480 0.000 0.000 0.315 45 M C -0.700 175.625 176.300 0.042 0.000 1.052 45 M CA -0.914 54.405 55.300 0.032 0.000 0.936 45 M CB 2.251 34.868 32.600 0.028 0.000 1.639 45 M HN 0.986 nan 8.290 nan 0.000 0.433 46 A N 2.040 124.889 122.820 0.048 0.000 2.547 46 A HA 0.945 5.265 4.320 0.000 0.000 0.297 46 A C -0.104 177.508 177.584 0.046 0.000 1.056 46 A CA 0.140 52.208 52.037 0.052 0.000 0.688 46 A CB 1.460 20.502 19.000 0.070 0.000 1.282 46 A HN 1.223 nan 8.150 nan 0.000 0.400 47 G N 0.501 109.323 108.800 0.036 0.000 2.601 47 G HA2 0.395 4.355 3.960 0.000 0.000 0.224 47 G HA3 0.395 4.355 3.960 0.000 0.000 0.224 47 G C 0.623 175.532 174.900 0.015 0.000 1.171 47 G CA 0.058 45.172 45.100 0.024 0.000 1.009 47 G HN 2.235 nan 8.290 nan 0.000 0.589 48 G N 0.326 109.137 108.800 0.017 0.000 2.349 48 G HA2 0.650 4.610 3.960 0.000 0.000 0.281 48 G HA3 0.650 4.610 3.960 0.000 0.000 0.281 48 G C 1.155 176.072 174.900 0.028 0.000 1.182 48 G CA 1.332 46.441 45.100 0.014 0.000 0.899 48 G HN 1.871 nan 8.290 nan 0.000 0.455 49 A N 3.595 126.428 122.820 0.022 0.000 1.849 49 A HA 0.033 4.353 4.320 0.000 0.000 0.217 49 A C 2.848 180.455 177.584 0.039 0.000 1.202 49 A CA 2.700 54.755 52.037 0.029 0.000 0.629 49 A CB -1.004 18.009 19.000 0.022 0.000 0.834 49 A HN 1.382 nan 8.150 nan 0.000 0.447 50 A N -0.091 122.743 122.820 0.023 0.000 1.884 50 A HA -0.306 4.014 4.320 0.000 0.000 0.219 50 A C 1.804 179.416 177.584 0.047 0.000 1.197 50 A CA 2.371 54.416 52.037 0.015 0.000 0.637 50 A CB -1.012 17.966 19.000 -0.037 0.000 0.827 50 A HN 0.517 nan 8.150 nan 0.000 0.450 51 D N -0.517 119.915 120.400 0.055 0.000 2.106 51 D HA -0.155 4.485 4.640 0.000 0.000 0.191 51 D C 2.119 178.573 176.300 0.257 0.000 0.997 51 D CA 1.648 55.742 54.000 0.158 0.000 0.834 51 D CB -0.839 40.035 40.800 0.124 0.000 0.956 51 D HN 0.480 nan 8.370 nan 0.000 0.448 52 C N 0.350 119.747 119.300 0.162 0.000 2.455 52 C HA -0.129 4.331 4.460 0.000 0.000 0.281 52 C C 2.726 177.807 174.990 0.152 0.000 1.237 52 C CA 0.866 59.977 59.018 0.154 0.000 1.726 52 C CB -1.094 26.698 27.740 0.087 0.000 2.068 52 C HN 0.454 nan 8.230 nan 0.000 0.466 53 Q N -0.429 119.432 119.800 0.102 0.000 2.133 53 Q HA -0.291 4.049 4.340 0.000 0.000 0.208 53 Q C 2.009 178.051 176.000 0.069 0.000 0.991 53 Q CA 2.257 58.102 55.803 0.070 0.000 0.867 53 Q CB -0.374 28.395 28.738 0.052 0.000 0.911 53 Q HN 0.727 nan 8.270 nan 0.000 0.417 54 F N -0.746 119.159 119.950 -0.076 0.000 2.074 54 F HA -0.130 4.397 4.527 0.000 0.000 0.293 54 F C 1.491 177.187 175.800 -0.174 0.000 1.116 54 F CA 1.641 59.516 58.000 -0.208 0.000 1.212 54 F CB -0.527 38.220 39.000 -0.422 0.000 0.998 54 F HN 0.136 nan 8.300 nan 0.000 0.471 55 W N 0.987 122.418 121.300 0.218 0.000 2.425 55 W HA -0.086 4.574 4.660 0.000 0.000 0.277 55 W C 2.339 178.971 176.519 0.187 0.000 1.231 55 W CA 1.115 58.555 57.345 0.159 0.000 1.248 55 W CB -0.309 29.211 29.460 0.100 0.000 1.117 55 W HN 0.089 nan 8.180 nan 0.000 0.568 56 E N -0.692 119.685 120.200 0.294 0.000 2.158 56 E HA -0.122 4.228 4.350 0.000 0.000 0.191 56 E C 1.972 178.633 176.600 0.100 0.000 0.982 56 E CA 1.408 57.921 56.400 0.189 0.000 0.823 56 E CB -0.150 29.614 29.700 0.107 0.000 0.766 56 E HN 0.155 nan 8.360 nan 0.000 0.468 57 T N 0.347 114.914 114.554 0.021 0.000 2.737 57 T HA -0.179 4.171 4.350 0.000 0.000 0.265 57 T C 1.222 175.897 174.700 -0.040 0.000 1.038 57 T CA 1.147 63.213 62.100 -0.056 0.000 1.144 57 T CB -0.408 68.371 68.868 -0.149 0.000 0.866 57 T HN 0.413 nan 8.240 nan 0.000 0.434 58 W N 1.874 123.018 121.300 -0.261 0.000 2.325 58 W HA -0.152 4.508 4.660 0.000 0.000 0.299 58 W C 1.832 178.345 176.519 -0.010 0.000 1.215 58 W CA 0.683 57.921 57.345 -0.180 0.000 1.244 58 W CB -0.634 28.727 29.460 -0.166 0.000 1.140 58 W HN 0.158 nan 8.180 nan 0.000 0.523 59 L N 1.590 122.871 121.223 0.097 0.000 2.012 59 L HA 0.022 4.362 4.340 0.000 0.000 0.210 59 L C 2.512 179.255 176.870 -0.212 0.000 1.073 59 L CA 2.764 57.527 54.840 -0.129 0.000 0.748 59 L CB -1.594 40.520 42.059 0.092 0.000 0.891 59 L HN 0.129 nan 8.230 nan 0.000 0.431 60 G N -1.506 107.231 108.800 -0.105 0.000 2.469 60 G HA2 -0.307 3.653 3.960 0.000 0.000 0.219 60 G HA3 -0.307 3.653 3.960 0.000 0.000 0.219 60 G C 1.579 176.398 174.900 -0.136 0.000 1.150 60 G CA 1.085 46.133 45.100 -0.086 0.000 0.763 60 G HN 0.512 nan 8.290 nan 0.000 0.561 61 S N 0.333 115.909 115.700 -0.207 0.000 2.368 61 S HA -0.114 4.356 4.470 0.000 0.000 0.225 61 S C 2.444 176.884 174.600 -0.265 0.000 1.030 61 S CA 1.269 59.339 58.200 -0.217 0.000 0.999 61 S CB -0.206 62.848 63.200 -0.245 0.000 0.844 61 S HN 0.348 nan 8.310 nan 0.000 0.459 62 Q N 0.427 119.954 119.800 -0.455 0.000 2.167 62 Q HA -0.024 4.316 4.340 0.000 0.000 0.202 62 Q C 2.505 178.388 176.000 -0.196 0.000 0.970 62 Q CA 0.874 56.430 55.803 -0.412 0.000 0.855 62 Q CB -1.010 27.306 28.738 -0.703 0.000 0.911 62 Q HN 0.557 nan 8.270 nan 0.000 0.438 63 C N 0.430 119.631 119.300 -0.164 0.000 2.453 63 C HA -0.086 4.374 4.460 0.000 0.000 0.277 63 C C 2.808 177.804 174.990 0.009 0.000 1.262 63 C CA 0.779 59.760 59.018 -0.062 0.000 1.718 63 C CB -0.751 26.961 27.740 -0.047 0.000 2.031 63 C HN 0.467 nan 8.230 nan 0.000 0.480 64 R N 0.996 121.482 120.500 -0.022 0.000 2.091 64 R HA -0.087 4.253 4.340 0.000 0.000 0.238 64 R C 1.873 178.173 176.300 0.000 0.000 1.136 64 R CA 1.716 57.815 56.100 -0.002 0.000 0.959 64 R CB -0.947 29.340 30.300 -0.021 0.000 0.856 64 R HN 0.302 nan 8.270 nan 0.000 0.437 65 L N 0.106 121.317 121.223 -0.020 0.000 2.046 65 L HA -0.139 4.201 4.340 0.000 0.000 0.208 65 L C 2.264 179.141 176.870 0.010 0.000 1.077 65 L CA 2.209 57.040 54.840 -0.014 0.000 0.747 65 L CB -1.486 40.555 42.059 -0.031 0.000 0.896 65 L HN 0.416 nan 8.230 nan 0.000 0.432 66 H N 0.489 119.526 119.070 -0.055 0.000 2.319 66 H HA -0.164 4.392 4.556 0.000 0.000 0.299 66 H C 2.080 177.392 175.328 -0.028 0.000 1.092 66 H CA 2.134 58.157 56.048 -0.041 0.000 1.302 66 H CB 0.293 30.027 29.762 -0.046 0.000 1.373 66 H HN 0.400 nan 8.280 nan 0.000 0.497 67 E N 0.241 120.461 120.200 0.034 0.000 2.072 67 E HA -0.150 4.200 4.350 0.000 0.000 0.191 67 E C 2.491 179.054 176.600 -0.062 0.000 0.985 67 E CA 1.136 57.528 56.400 -0.014 0.000 0.801 67 E CB -0.133 29.597 29.700 0.051 0.000 0.750 67 E HN 0.514 nan 8.360 nan 0.000 0.452 68 L N 0.488 121.684 121.223 -0.044 0.000 2.056 68 L HA -0.162 4.178 4.340 0.000 0.000 0.207 68 L C 2.794 179.622 176.870 -0.070 0.000 1.078 68 L CA 1.055 55.868 54.840 -0.044 0.000 0.749 68 L CB -0.271 41.771 42.059 -0.028 0.000 0.901 68 L HN 0.018 nan 8.230 nan 0.000 0.433 69 R N 0.027 120.469 120.500 -0.097 0.000 2.070 69 R HA -0.129 4.211 4.340 0.000 0.000 0.232 69 R C 1.912 178.123 176.300 -0.148 0.000 1.138 69 R CA 1.366 57.398 56.100 -0.113 0.000 0.936 69 R CB 0.009 30.236 30.300 -0.122 0.000 0.839 69 R HN 0.197 nan 8.270 nan 0.000 0.429 70 E N 0.504 120.551 120.200 -0.255 0.000 2.479 70 E HA 0.016 4.366 4.350 0.000 0.000 0.193 70 E C -0.412 176.099 176.600 -0.147 0.000 1.049 70 E CA 0.082 56.339 56.400 -0.239 0.000 0.870 70 E CB 0.388 29.833 29.700 -0.425 0.000 0.944 70 E HN 0.185 nan 8.360 nan 0.000 0.492 71 K N 1.336 121.669 120.400 -0.112 0.000 3.689 71 K HA -0.231 4.089 4.320 0.000 0.000 0.276 71 K C -0.263 176.306 176.600 -0.051 0.000 0.932 71 K CA 0.916 57.165 56.287 -0.064 0.000 0.758 71 K CB -1.045 31.426 32.500 -0.048 0.000 1.500 71 K HN 0.261 nan 8.250 nan 0.000 0.448 72 E N -0.097 120.078 120.200 -0.042 0.000 2.500 72 E HA 0.111 4.461 4.350 0.000 0.000 0.288 72 E C -1.239 175.386 176.600 0.042 0.000 1.147 72 E CA -0.841 55.553 56.400 -0.010 0.000 0.916 72 E CB 1.060 30.756 29.700 -0.006 0.000 1.181 72 E HN 0.260 nan 8.360 nan 0.000 0.433 73 R N 2.453 122.970 120.500 0.028 0.000 2.537 73 R HA 0.273 4.613 4.340 0.000 0.000 0.280 73 R C 0.478 176.839 176.300 0.101 0.000 1.058 73 R CA 0.031 56.163 56.100 0.053 0.000 1.057 73 R CB 0.441 30.717 30.300 -0.039 0.000 0.973 73 R HN 0.461 nan 8.270 nan 0.000 0.438 74 I N 1.939 122.581 120.570 0.120 0.000 2.696 74 I HA -0.032 4.138 4.170 0.000 0.000 0.284 74 I C 0.338 176.436 176.117 -0.032 0.000 1.129 74 I CA 0.220 61.504 61.300 -0.026 0.000 1.410 74 I CB 0.831 38.694 38.000 -0.229 0.000 1.399 74 I HN 0.731 nan 8.210 nan 0.000 0.579 75 S N 5.234 120.898 115.700 -0.060 0.000 2.580 75 S HA 0.151 4.621 4.470 0.000 0.000 0.274 75 S C 1.060 175.658 174.600 -0.003 0.000 1.329 75 S CA -0.862 57.334 58.200 -0.008 0.000 1.036 75 S CB 1.691 64.892 63.200 0.002 0.000 0.919 75 S HN 0.544 nan 8.310 nan 0.000 0.515 76 V N 2.571 122.527 119.914 0.069 0.000 2.324 76 V HA -0.238 3.882 4.120 0.000 0.000 0.250 76 V C 2.954 179.078 176.094 0.049 0.000 1.060 76 V CA 2.456 64.826 62.300 0.117 0.000 1.042 76 V CB -1.812 30.142 31.823 0.219 0.000 0.650 76 V HN 1.043 nan 8.190 nan 0.000 0.450 77 A N -0.049 122.806 122.820 0.058 0.000 1.883 77 A HA -0.160 4.160 4.320 0.000 0.000 0.217 77 A C 2.426 179.835 177.584 -0.291 0.000 1.186 77 A CA 2.353 54.274 52.037 -0.195 0.000 0.624 77 A CB -0.832 18.182 19.000 0.023 0.000 0.822 77 A HN 0.597 nan 8.150 nan 0.000 0.444 78 A N -0.358 122.362 122.820 -0.167 0.000 1.898 78 A HA 0.226 4.546 4.320 0.000 0.000 0.216 78 A C 2.516 179.987 177.584 -0.188 0.000 1.181 78 A CA 1.957 53.884 52.037 -0.184 0.000 0.620 78 A CB -1.031 17.843 19.000 -0.209 0.000 0.819 78 A HN 1.064 nan 8.150 nan 0.000 0.442 79 A N 0.517 123.241 122.820 -0.160 0.000 1.883 79 A HA -0.152 4.168 4.320 0.000 0.000 0.217 79 A C 2.550 180.069 177.584 -0.109 0.000 1.186 79 A CA 2.603 54.569 52.037 -0.119 0.000 0.624 79 A CB -1.099 17.867 19.000 -0.057 0.000 0.822 79 A HN 1.068 nan 8.150 nan 0.000 0.444 80 S N -0.544 115.058 115.700 -0.163 0.000 2.399 80 S HA -0.164 4.306 4.470 0.000 0.000 0.231 80 S C 1.879 176.356 174.600 -0.204 0.000 1.022 80 S CA 1.651 59.733 58.200 -0.196 0.000 0.983 80 S CB -0.279 62.696 63.200 -0.374 0.000 0.803 80 S HN 0.581 nan 8.310 nan 0.000 0.480 81 K N 0.316 120.578 120.400 -0.229 0.000 2.228 81 K HA 0.143 4.463 4.320 0.000 0.000 0.202 81 K C 1.856 178.413 176.600 -0.071 0.000 1.051 81 K CA 0.786 56.975 56.287 -0.163 0.000 0.960 81 K CB -0.131 32.268 32.500 -0.167 0.000 0.743 81 K HN 0.310 nan 8.250 nan 0.000 0.458 82 I N 1.222 121.763 120.570 -0.048 0.000 2.179 82 I HA -0.268 3.902 4.170 0.000 0.000 0.242 82 I C 2.242 178.448 176.117 0.148 0.000 1.088 82 I CA 1.048 62.372 61.300 0.041 0.000 1.357 82 I CB -0.944 37.046 38.000 -0.016 0.000 1.051 82 I HN 0.241 nan 8.210 nan 0.000 0.409 83 L N 0.612 121.900 121.223 0.109 0.000 2.056 83 L HA -0.167 4.173 4.340 0.000 0.000 0.207 83 L C 2.842 179.717 176.870 0.009 0.000 1.078 83 L CA 2.023 56.939 54.840 0.127 0.000 0.749 83 L CB -0.770 41.338 42.059 0.082 0.000 0.901 83 L HN 0.222 nan 8.230 nan 0.000 0.433 84 S N -0.435 115.245 115.700 -0.035 0.000 2.353 84 S HA -0.259 4.211 4.470 0.000 0.000 0.222 84 S C 1.855 176.444 174.600 -0.019 0.000 1.035 84 S CA 2.095 60.259 58.200 -0.061 0.000 1.025 84 S CB -0.625 62.514 63.200 -0.102 0.000 0.902 84 S HN 0.708 nan 8.310 nan 0.000 0.440 85 N N 0.956 119.654 118.700 -0.005 0.000 2.188 85 N HA -0.042 4.698 4.740 0.000 0.000 0.184 85 N C 1.882 177.422 175.510 0.051 0.000 1.018 85 N CA 1.064 54.133 53.050 0.033 0.000 0.858 85 N CB -0.220 38.282 38.487 0.024 0.000 0.989 85 N HN 0.308 nan 8.380 nan 0.000 0.426 86 L N 1.399 122.629 121.223 0.012 0.000 1.976 86 L HA -0.096 4.244 4.340 0.000 0.000 0.209 86 L C 2.072 178.835 176.870 -0.178 0.000 1.071 86 L CA 1.610 56.377 54.840 -0.123 0.000 0.746 86 L CB -1.005 40.882 42.059 -0.287 0.000 0.890 86 L HN 0.016 nan 8.230 nan 0.000 0.432 87 V N -0.318 119.468 119.914 -0.212 0.000 2.453 87 V HA -0.349 3.771 4.120 0.000 0.000 0.252 87 V C 2.423 178.496 176.094 -0.036 0.000 1.068 87 V CA 2.113 64.294 62.300 -0.198 0.000 1.070 87 V CB -0.700 31.017 31.823 -0.177 0.000 0.664 87 V HN 0.622 nan 8.190 nan 0.000 0.461 88 Y N -0.022 120.216 120.300 -0.103 0.000 2.352 88 Y HA -0.183 4.367 4.550 0.000 0.000 0.292 88 Y C 2.586 178.433 175.900 -0.087 0.000 1.136 88 Y CA 1.355 59.408 58.100 -0.079 0.000 1.227 88 Y CB 0.102 38.520 38.460 -0.070 0.000 0.991 88 Y HN 0.268 nan 8.280 nan 0.000 0.545 89 Q N -0.723 119.016 119.800 -0.101 0.000 2.170 89 Q HA -0.202 4.138 4.340 0.000 0.000 0.203 89 Q C 1.112 176.868 176.000 -0.406 0.000 0.976 89 Q CA 1.568 57.213 55.803 -0.263 0.000 0.858 89 Q CB -0.435 28.128 28.738 -0.292 0.000 0.907 89 Q HN 0.679 nan 8.270 nan 0.000 0.433 90 Y N 0.441 120.584 120.300 -0.261 0.000 2.468 90 Y HA 0.146 4.696 4.550 0.000 0.000 0.268 90 Y C 0.667 176.438 175.900 -0.215 0.000 1.177 90 Y CA -0.345 57.622 58.100 -0.222 0.000 1.265 90 Y CB 0.303 38.624 38.460 -0.231 0.000 1.103 90 Y HN -0.138 nan 8.280 nan 0.000 0.522 91 K N 0.753 121.046 120.400 -0.178 0.000 2.466 91 K HA 0.117 4.437 4.320 0.000 0.000 0.278 91 K C 1.161 177.677 176.600 -0.140 0.000 1.048 91 K CA 1.323 57.496 56.287 -0.189 0.000 1.088 91 K CB -0.211 32.070 32.500 -0.365 0.000 0.884 91 K HN 0.569 nan 8.250 nan 0.000 0.478 92 G N 2.501 111.255 108.800 -0.076 0.000 2.213 92 G HA2 -0.319 3.641 3.960 0.000 0.000 0.236 92 G HA3 -0.319 3.641 3.960 0.000 0.000 0.236 92 G C 0.742 175.623 174.900 -0.031 0.000 0.991 92 G CA 0.287 45.354 45.100 -0.055 0.000 0.629 92 G HN 0.753 nan 8.290 nan 0.000 0.517 93 A N -0.015 122.799 122.820 -0.011 0.000 2.169 93 A HA 0.554 4.874 4.320 0.000 0.000 0.212 93 A C 2.534 180.126 177.584 0.013 0.000 1.153 93 A CA 2.252 54.301 52.037 0.020 0.000 0.756 93 A CB -0.373 18.683 19.000 0.093 0.000 0.813 93 A HN 2.469 nan 8.150 nan 0.000 0.471 94 G N -1.725 107.075 108.800 -0.001 0.000 2.205 94 G HA2 -0.141 3.819 3.960 0.000 0.000 0.180 94 G HA3 -0.141 3.819 3.960 0.000 0.000 0.180 94 G C 0.128 175.018 174.900 -0.017 0.000 1.004 94 G CA -0.106 44.989 45.100 -0.009 0.000 0.670 94 G HN 0.325 nan 8.290 nan 0.000 0.496 95 L N 1.427 122.634 121.223 -0.027 0.000 2.506 95 L HA 0.441 4.781 4.340 0.000 0.000 0.281 95 L C 0.823 177.678 176.870 -0.025 0.000 1.228 95 L CA 0.842 55.656 54.840 -0.043 0.000 0.850 95 L CB 1.220 43.217 42.059 -0.103 0.000 1.110 95 L HN 0.246 nan 8.230 nan 0.000 0.496 96 S N 5.682 121.377 115.700 -0.010 0.000 2.746 96 S HA 0.700 5.170 4.470 0.000 0.000 0.273 96 S C -0.691 173.915 174.600 0.011 0.000 1.172 96 S CA -0.817 57.383 58.200 -0.001 0.000 1.116 96 S CB 0.366 63.566 63.200 0.001 0.000 1.057 96 S HN 0.538 nan 8.310 nan 0.000 0.483 97 M N 3.041 122.643 119.600 0.004 0.000 2.294 97 M HA 0.562 5.042 4.480 0.000 0.000 0.280 97 M C -0.474 175.824 176.300 -0.003 0.000 1.085 97 M CA -0.835 54.472 55.300 0.012 0.000 0.969 97 M CB 1.429 34.041 32.600 0.020 0.000 1.770 97 M HN 0.526 nan 8.290 nan 0.000 0.485 98 G N 1.577 110.397 108.800 0.032 0.000 2.522 98 G HA2 0.586 4.546 3.960 0.000 0.000 0.318 98 G HA3 0.586 4.546 3.960 0.000 0.000 0.318 98 G C -1.150 173.784 174.900 0.056 0.000 1.192 98 G CA -0.270 44.875 45.100 0.075 0.000 0.988 98 G HN 0.723 nan 8.290 nan 0.000 0.480 99 T N 1.605 116.136 114.554 -0.037 0.000 2.924 99 T HA 0.697 5.047 4.350 0.000 0.000 0.291 99 T C -0.486 174.216 174.700 0.002 0.000 1.045 99 T CA -0.502 61.591 62.100 -0.012 0.000 1.015 99 T CB 1.480 70.330 68.868 -0.029 0.000 1.103 99 T HN 0.368 nan 8.240 nan 0.000 0.496 100 M N 3.971 123.599 119.600 0.047 0.000 2.197 100 M HA 0.552 5.032 4.480 0.000 0.000 0.301 100 M C -1.430 174.914 176.300 0.074 0.000 0.987 100 M CA -0.684 54.665 55.300 0.082 0.000 0.921 100 M CB 1.283 33.954 32.600 0.118 0.000 1.569 100 M HN 0.357 nan 8.290 nan 0.000 0.431 101 I N 4.096 124.733 120.570 0.112 0.000 2.328 101 I HA 0.354 4.524 4.170 0.000 0.000 0.287 101 I C -0.928 175.290 176.117 0.169 0.000 1.012 101 I CA -0.428 60.943 61.300 0.117 0.000 1.195 101 I CB 0.492 38.557 38.000 0.109 0.000 1.350 101 I HN 0.675 nan 8.210 nan 0.000 0.464 102 C N 4.669 124.045 119.300 0.127 0.000 2.455 102 C HA 0.987 5.447 4.460 0.000 0.000 0.320 102 C C 0.694 175.785 174.990 0.169 0.000 1.226 102 C CA -0.501 58.605 59.018 0.147 0.000 1.569 102 C CB 1.019 28.827 27.740 0.114 0.000 2.200 102 C HN 1.003 nan 8.230 nan 0.000 0.491 103 G N 0.588 109.507 108.800 0.198 0.000 2.600 103 G HA2 0.607 4.567 3.960 0.000 0.000 0.293 103 G HA3 0.607 4.567 3.960 0.000 0.000 0.293 103 G C -2.515 172.550 174.900 0.276 0.000 1.408 103 G CA -0.263 44.993 45.100 0.261 0.000 0.782 103 G HN 0.517 nan 8.290 nan 0.000 0.482 104 Y N 0.778 121.208 120.300 0.216 0.000 2.331 104 Y HA 0.558 5.109 4.550 0.000 0.000 0.326 104 Y C 0.902 176.859 175.900 0.096 0.000 1.020 104 Y CA -0.149 58.052 58.100 0.169 0.000 1.136 104 Y CB 1.963 40.540 38.460 0.195 0.000 1.157 104 Y HN 0.891 nan 8.280 nan 0.000 0.444 105 T N -0.731 114.028 114.554 0.343 0.000 3.409 105 T HA 0.211 4.561 4.350 0.000 0.000 0.188 105 T C 0.738 175.573 174.700 0.224 0.000 0.929 105 T CA 0.812 63.017 62.100 0.174 0.000 1.184 105 T CB 0.158 69.067 68.868 0.068 0.000 1.570 105 T HN 0.546 nan 8.240 nan 0.000 0.367 106 E N 1.050 121.276 120.200 0.042 0.000 4.430 106 E HA -0.271 4.079 4.350 0.000 0.000 0.225 106 E C 1.112 177.682 176.600 -0.051 0.000 0.800 106 E CA 1.462 57.872 56.400 0.017 0.000 1.238 106 E CB -2.056 27.669 29.700 0.042 0.000 1.657 106 E HN 1.282 nan 8.360 nan 0.000 0.381 107 G N 0.328 109.066 108.800 -0.104 0.000 2.584 107 G HA2 -0.245 3.715 3.960 0.000 0.000 0.229 107 G HA3 -0.245 3.715 3.960 0.000 0.000 0.229 107 G C -2.681 171.727 174.900 -0.820 0.000 1.320 107 G CA -0.304 44.545 45.100 -0.418 0.000 0.891 107 G HN 0.117 nan 8.290 nan 0.000 0.573 108 P HA 0.468 nan 4.420 nan 0.000 0.276 108 P C -0.336 176.875 177.300 -0.149 0.000 1.235 108 P CA 0.441 63.244 63.100 -0.496 0.000 0.772 108 P CB 1.310 32.880 31.700 -0.216 0.000 0.871 109 T N 3.997 118.524 114.554 -0.045 0.000 2.916 109 T HA 0.618 4.968 4.350 0.000 0.000 0.298 109 T C -0.401 174.340 174.700 0.069 0.000 1.031 109 T CA -0.333 61.771 62.100 0.007 0.000 0.993 109 T CB 0.817 69.710 68.868 0.041 0.000 1.045 109 T HN 0.149 nan 8.240 nan 0.000 0.454 110 I N 2.623 123.209 120.570 0.026 0.000 2.499 110 I HA 0.441 4.612 4.170 0.000 0.000 0.288 110 I C -1.466 174.695 176.117 0.073 0.000 1.048 110 I CA -0.905 60.474 61.300 0.133 0.000 1.062 110 I CB 1.790 39.928 38.000 0.230 0.000 1.238 110 I HN 0.570 nan 8.210 nan 0.000 0.426 111 Y N 5.168 125.582 120.300 0.191 0.000 2.364 111 Y HA 0.374 4.924 4.550 0.000 0.000 0.340 111 Y C -0.538 175.369 175.900 0.012 0.000 0.975 111 Y CA -0.621 57.555 58.100 0.127 0.000 1.089 111 Y CB 1.838 40.333 38.460 0.058 0.000 1.192 111 Y HN 0.424 nan 8.280 nan 0.000 0.454 112 Y N 3.591 123.800 120.300 -0.152 0.000 2.326 112 Y HA 0.687 5.237 4.550 0.000 0.000 0.337 112 Y C -1.456 174.348 175.900 -0.159 0.000 1.023 112 Y CA -1.211 56.634 58.100 -0.425 0.000 1.143 112 Y CB 0.850 38.590 38.460 -1.199 0.000 1.183 112 Y HN 0.326 nan 8.280 nan 0.000 0.485 113 V N 7.212 126.690 119.914 -0.728 0.000 2.524 113 V HA 0.312 4.432 4.120 0.000 0.000 0.297 113 V C -1.176 174.544 176.094 -0.623 0.000 1.035 113 V CA -0.772 61.169 62.300 -0.599 0.000 0.867 113 V CB 1.591 33.266 31.823 -0.248 0.000 1.004 113 V HN 0.857 nan 8.190 nan 0.000 0.426 114 D N 2.367 122.410 120.400 -0.595 0.000 2.374 114 D HA 0.351 4.991 4.640 0.000 0.000 0.239 114 D C 1.046 177.254 176.300 -0.152 0.000 0.991 114 D CA -0.269 53.548 54.000 -0.305 0.000 0.960 114 D CB 1.680 42.367 40.800 -0.188 0.000 1.284 114 D HN 0.350 nan 8.370 nan 0.000 0.512 115 S N -0.465 115.184 115.700 -0.086 0.000 2.537 115 S HA -0.159 4.311 4.470 0.000 0.000 0.240 115 S C 0.848 175.430 174.600 -0.030 0.000 0.981 115 S CA 0.545 58.706 58.200 -0.064 0.000 0.948 115 S CB -0.355 62.813 63.200 -0.053 0.000 0.759 115 S HN 0.454 nan 8.310 nan 0.000 0.531 116 D N 1.754 122.145 120.400 -0.015 0.000 2.224 116 D HA 0.157 4.797 4.640 0.000 0.000 0.205 116 D C 1.634 177.974 176.300 0.066 0.000 0.965 116 D CA 1.308 55.322 54.000 0.024 0.000 0.852 116 D CB -0.356 40.467 40.800 0.039 0.000 0.947 116 D HN 0.628 nan 8.370 nan 0.000 0.494 117 G N -0.533 108.293 108.800 0.043 0.000 2.168 117 G HA2 -0.202 3.758 3.960 0.000 0.000 0.197 117 G HA3 -0.202 3.758 3.960 0.000 0.000 0.197 117 G C 0.294 175.195 174.900 0.001 0.000 0.997 117 G CA 0.100 45.258 45.100 0.098 0.000 0.658 117 G HN 0.240 nan 8.290 nan 0.000 0.513 118 T N 0.852 115.386 114.554 -0.033 0.000 2.794 118 T HA 0.549 4.899 4.350 0.000 0.000 0.296 118 T C 0.271 174.899 174.700 -0.120 0.000 0.949 118 T CA 0.173 62.254 62.100 -0.031 0.000 1.101 118 T CB 1.440 70.335 68.868 0.045 0.000 0.905 118 T HN 0.540 nan 8.240 nan 0.000 0.516 119 R N 3.584 124.065 120.500 -0.033 0.000 2.502 119 R HA 0.655 4.995 4.340 0.000 0.000 0.300 119 R C -1.718 174.673 176.300 0.151 0.000 0.984 119 R CA -0.618 55.479 56.100 -0.006 0.000 0.882 119 R CB 0.695 30.975 30.300 -0.034 0.000 1.180 119 R HN 0.559 nan 8.270 nan 0.000 0.444 120 L N 3.352 124.722 121.223 0.245 0.000 2.422 120 L HA 0.519 4.859 4.340 0.000 0.000 0.264 120 L C -0.833 176.241 176.870 0.340 0.000 0.984 120 L CA -0.935 54.098 54.840 0.322 0.000 0.819 120 L CB 2.425 44.709 42.059 0.375 0.000 1.330 120 L HN 0.548 nan 8.230 nan 0.000 0.410 121 K N 1.045 121.553 120.400 0.180 0.000 2.138 121 K HA 0.845 5.165 4.320 0.000 0.000 0.263 121 K C -0.397 176.284 176.600 0.135 0.000 0.965 121 K CA -0.289 55.904 56.287 -0.157 0.000 0.868 121 K CB 1.830 34.052 32.500 -0.464 0.000 1.083 121 K HN 0.772 nan 8.250 nan 0.000 0.443 122 G N 1.526 110.396 108.800 0.116 0.000 2.550 122 G HA2 0.124 4.084 3.960 0.000 0.000 0.293 122 G HA3 0.124 4.084 3.960 0.000 0.000 0.293 122 G C -0.806 173.991 174.900 -0.171 0.000 1.402 122 G CA -0.537 44.463 45.100 -0.167 0.000 0.784 122 G HN 0.613 nan 8.290 nan 0.000 0.482 123 D N -0.894 119.371 120.400 -0.224 0.000 2.324 123 D HA 0.157 4.797 4.640 0.000 0.000 0.212 123 D C 0.720 176.966 176.300 -0.090 0.000 0.984 123 D CA 1.040 55.018 54.000 -0.038 0.000 0.885 123 D CB 0.983 41.823 40.800 0.067 0.000 0.996 123 D HN 0.263 nan 8.370 nan 0.000 0.505 124 I N -0.008 120.358 120.570 -0.340 0.000 2.582 124 I HA 0.375 4.545 4.170 0.000 0.000 0.292 124 I C -1.189 174.678 176.117 -0.417 0.000 1.066 124 I CA -0.700 60.456 61.300 -0.240 0.000 1.053 124 I CB 2.294 40.138 38.000 -0.260 0.000 1.241 124 I HN -0.296 nan 8.210 nan 0.000 0.421 125 F N 3.914 123.925 119.950 0.103 0.000 2.604 125 F HA 0.412 4.939 4.527 0.000 0.000 0.316 125 F C -0.743 174.998 175.800 -0.098 0.000 1.136 125 F CA -0.608 57.426 58.000 0.057 0.000 0.989 125 F CB 1.971 41.000 39.000 0.048 0.000 1.258 125 F HN 0.327 nan 8.300 nan 0.000 0.451 126 C N 3.598 122.821 119.300 -0.129 0.000 2.322 126 C HA 0.798 5.258 4.460 0.000 0.000 0.324 126 C C -0.509 174.362 174.990 -0.199 0.000 1.249 126 C CA -0.898 57.856 59.018 -0.439 0.000 1.453 126 C CB 0.926 27.879 27.740 -1.311 0.000 2.145 126 C HN 0.507 nan 8.230 nan 0.000 0.466 127 V N 3.425 123.305 119.914 -0.058 0.000 2.604 127 V HA 1.012 5.132 4.120 0.000 0.000 0.305 127 V C 0.418 176.535 176.094 0.038 0.000 1.043 127 V CA 0.442 62.754 62.300 0.020 0.000 0.888 127 V CB 1.320 33.205 31.823 0.102 0.000 0.995 127 V HN 1.354 nan 8.190 nan 0.000 0.429 128 G N 2.981 111.815 108.800 0.057 0.000 2.355 128 G HA2 0.065 4.026 3.960 0.000 0.000 0.619 128 G HA3 0.065 4.026 3.960 0.000 0.000 0.619 128 G C 0.416 175.370 174.900 0.090 0.000 1.337 128 G CA -0.102 45.042 45.100 0.074 0.000 0.993 128 G HN 1.073 nan 8.290 nan 0.000 0.599 129 S N -0.997 114.779 115.700 0.126 0.000 2.442 129 S HA 0.110 4.580 4.470 0.000 0.000 0.236 129 S C 2.086 176.808 174.600 0.203 0.000 1.007 129 S CA 1.949 60.253 58.200 0.174 0.000 0.965 129 S CB 0.080 63.443 63.200 0.271 0.000 0.773 129 S HN 1.945 nan 8.310 nan 0.000 0.504 130 G N 1.552 110.472 108.800 0.201 0.000 3.088 130 G HA2 0.126 4.086 3.960 0.000 0.000 0.217 130 G HA3 0.126 4.086 3.960 0.000 0.000 0.217 130 G C 1.280 176.291 174.900 0.183 0.000 1.159 130 G CA 0.159 45.446 45.100 0.312 0.000 0.760 130 G HN 0.680 nan 8.290 nan 0.000 0.550 131 Q N 1.133 120.963 119.800 0.050 0.000 2.062 131 Q HA -0.269 4.071 4.340 0.000 0.000 0.209 131 Q C 2.278 178.242 176.000 -0.059 0.000 0.996 131 Q CA 2.479 58.236 55.803 -0.076 0.000 0.859 131 Q CB -1.488 27.214 28.738 -0.059 0.000 0.920 131 Q HN 0.358 nan 8.270 nan 0.000 0.415 132 T N -1.263 113.264 114.554 -0.044 0.000 2.720 132 T HA -0.172 4.178 4.350 0.000 0.000 0.268 132 T C 1.538 176.181 174.700 -0.095 0.000 1.037 132 T CA 1.408 63.468 62.100 -0.067 0.000 1.144 132 T CB -0.599 68.071 68.868 -0.330 0.000 0.864 132 T HN 0.310 nan 8.240 nan 0.000 0.444 133 F N 2.560 122.553 119.950 0.071 0.000 2.102 133 F HA 0.228 4.755 4.527 0.000 0.000 0.298 133 F C 3.044 178.870 175.800 0.043 0.000 1.105 133 F CA 0.478 58.511 58.000 0.056 0.000 1.239 133 F CB -1.275 37.753 39.000 0.047 0.000 0.991 133 F HN 0.277 nan 8.300 nan 0.000 0.474 134 A N -1.005 121.919 122.820 0.174 0.000 1.933 134 A HA -0.213 4.107 4.320 0.000 0.000 0.218 134 A C 2.112 179.714 177.584 0.029 0.000 1.175 134 A CA 1.365 53.433 52.037 0.051 0.000 0.628 134 A CB -1.463 17.508 19.000 -0.048 0.000 0.814 134 A HN 0.488 nan 8.150 nan 0.000 0.444 135 Y N -0.110 120.199 120.300 0.015 0.000 2.224 135 Y HA -0.146 4.404 4.550 0.000 0.000 0.289 135 Y C 2.759 178.641 175.900 -0.030 0.000 1.146 135 Y CA 0.437 58.519 58.100 -0.030 0.000 1.182 135 Y CB -0.331 38.099 38.460 -0.051 0.000 0.983 135 Y HN 0.421 nan 8.280 nan 0.000 0.524 136 G N -0.529 108.369 108.800 0.163 0.000 2.459 136 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 136 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 136 G C 1.701 176.639 174.900 0.063 0.000 1.183 136 G CA 1.379 46.536 45.100 0.094 0.000 0.776 136 G HN 0.249 nan 8.290 nan 0.000 0.552 137 V N 0.427 120.378 119.914 0.062 0.000 2.283 137 V HA -0.076 4.044 4.120 0.000 0.000 0.243 137 V C 2.665 178.759 176.094 0.000 0.000 1.039 137 V CA 1.544 63.856 62.300 0.020 0.000 1.016 137 V CB -0.419 31.412 31.823 0.013 0.000 0.650 137 V HN 0.323 nan 8.190 nan 0.000 0.449 138 L N 0.344 121.564 121.223 -0.004 0.000 1.994 138 L HA -0.188 4.152 4.340 0.000 0.000 0.208 138 L C 2.205 179.057 176.870 -0.030 0.000 1.071 138 L CA 2.110 56.914 54.840 -0.060 0.000 0.745 138 L CB -1.098 40.907 42.059 -0.090 0.000 0.892 138 L HN 0.322 nan 8.230 nan 0.000 0.431 139 D N -0.619 119.792 120.400 0.018 0.000 2.133 139 D HA -0.152 4.488 4.640 0.000 0.000 0.195 139 D C 1.896 178.211 176.300 0.025 0.000 0.997 139 D CA 1.733 55.737 54.000 0.007 0.000 0.840 139 D CB -0.072 40.725 40.800 -0.005 0.000 0.947 139 D HN 0.555 nan 8.370 nan 0.000 0.452 140 S N -0.736 114.974 115.700 0.017 0.000 2.679 140 S HA 0.146 4.616 4.470 0.000 0.000 0.233 140 S C 0.705 175.311 174.600 0.010 0.000 0.951 140 S CA -0.287 57.921 58.200 0.013 0.000 0.973 140 S CB 0.125 63.327 63.200 0.004 0.000 0.778 140 S HN 0.032 nan 8.310 nan 0.000 0.477 141 N N -0.451 118.257 118.700 0.014 0.000 1.986 141 N HA 0.210 4.950 4.740 0.000 0.000 0.227 141 N C -1.035 174.464 175.510 -0.019 0.000 1.387 141 N CA -0.383 52.663 53.050 -0.006 0.000 0.810 141 N CB 0.515 38.993 38.487 -0.015 0.000 1.140 141 N HN 0.529 nan 8.380 nan 0.000 0.504 142 Y N 1.620 121.847 120.300 -0.123 0.000 2.304 142 Y HA 0.562 5.112 4.550 0.000 0.000 0.328 142 Y C -0.633 175.239 175.900 -0.047 0.000 1.123 142 Y CA 0.066 58.071 58.100 -0.157 0.000 1.218 142 Y CB 0.552 38.874 38.460 -0.230 0.000 1.207 142 Y HN -0.254 nan 8.280 nan 0.000 0.495 143 K N 5.103 125.009 120.400 -0.824 0.000 2.532 143 K HA 0.086 4.406 4.320 0.000 0.000 0.265 143 K C -0.384 175.801 176.600 -0.691 0.000 0.948 143 K CA -0.683 55.304 56.287 -0.500 0.000 0.842 143 K CB 0.756 33.145 32.500 -0.186 0.000 1.392 143 K HN 0.825 nan 8.250 nan 0.000 0.436 144 W N 2.565 123.649 121.300 -0.361 0.000 2.465 144 W HA -0.029 4.631 4.660 0.000 0.000 0.268 144 W C -0.832 175.678 176.519 -0.015 0.000 1.242 144 W CA 1.210 58.481 57.345 -0.122 0.000 1.248 144 W CB 0.575 30.051 29.460 0.027 0.000 1.118 144 W HN 0.489 nan 8.180 nan 0.000 0.587 145 D N 2.370 122.766 120.400 -0.007 0.000 2.518 145 D HA 0.208 4.848 4.640 0.000 0.000 0.230 145 D C -0.902 175.389 176.300 -0.014 0.000 1.138 145 D CA 0.058 54.055 54.000 -0.005 0.000 0.964 145 D CB 0.894 41.734 40.800 0.066 0.000 1.011 145 D HN -0.118 nan 8.370 nan 0.000 0.517 146 L N 1.454 122.709 121.223 0.054 0.000 2.362 146 L HA 0.179 4.519 4.340 0.000 0.000 0.275 146 L C 0.579 177.573 176.870 0.206 0.000 0.998 146 L CA -0.898 54.002 54.840 0.100 0.000 0.820 146 L CB 1.885 43.972 42.059 0.047 0.000 1.270 146 L HN 0.120 nan 8.230 nan 0.000 0.415 147 S N 1.354 117.118 115.700 0.108 0.000 2.552 147 S HA 0.100 4.570 4.470 0.000 0.000 0.289 147 S C 1.427 176.134 174.600 0.178 0.000 1.304 147 S CA -0.686 57.578 58.200 0.107 0.000 1.063 147 S CB 0.675 63.904 63.200 0.047 0.000 0.848 147 S HN 0.385 nan 8.310 nan 0.000 0.499 148 V N 2.166 122.199 119.914 0.198 0.000 2.613 148 V HA -0.215 3.905 4.120 0.000 0.000 0.259 148 V C 2.589 178.657 176.094 -0.044 0.000 1.099 148 V CA 2.427 64.809 62.300 0.137 0.000 1.115 148 V CB -1.056 30.766 31.823 -0.002 0.000 0.686 148 V HN 1.042 nan 8.190 nan 0.000 0.481 149 E N -0.718 119.488 120.200 0.010 0.000 2.190 149 E HA -0.146 4.204 4.350 0.000 0.000 0.191 149 E C 1.667 178.275 176.600 0.012 0.000 0.978 149 E CA 0.743 57.146 56.400 0.004 0.000 0.839 149 E CB 0.135 29.849 29.700 0.023 0.000 0.787 149 E HN 0.586 nan 8.360 nan 0.000 0.473 150 D N 0.395 120.804 120.400 0.015 0.000 2.137 150 D HA -0.029 4.611 4.640 0.000 0.000 0.202 150 D C 1.780 178.098 176.300 0.030 0.000 0.970 150 D CA 1.239 55.255 54.000 0.027 0.000 0.837 150 D CB -0.182 40.623 40.800 0.007 0.000 0.981 150 D HN 0.216 nan 8.370 nan 0.000 0.475 151 A N 0.705 123.488 122.820 -0.063 0.000 1.883 151 A HA -0.148 4.172 4.320 0.000 0.000 0.217 151 A C 2.341 179.885 177.584 -0.067 0.000 1.186 151 A CA 0.986 52.930 52.037 -0.154 0.000 0.624 151 A CB -0.908 17.584 19.000 -0.845 0.000 0.822 151 A HN 0.227 nan 8.150 nan 0.000 0.444 152 L N -2.145 118.983 121.223 -0.159 0.000 2.043 152 L HA -0.249 4.091 4.340 0.000 0.000 0.212 152 L C 2.625 179.488 176.870 -0.012 0.000 1.075 152 L CA 2.142 56.905 54.840 -0.129 0.000 0.752 152 L CB -0.545 41.417 42.059 -0.162 0.000 0.891 152 L HN 0.662 nan 8.230 nan 0.000 0.432 153 Y N -0.106 120.152 120.300 -0.070 0.000 2.263 153 Y HA -0.252 4.298 4.550 0.000 0.000 0.292 153 Y C 2.313 178.197 175.900 -0.025 0.000 1.130 153 Y CA 1.282 59.349 58.100 -0.055 0.000 1.179 153 Y CB -0.018 38.406 38.460 -0.060 0.000 0.998 153 Y HN 0.046 nan 8.280 nan 0.000 0.532 154 L N 0.488 121.747 121.223 0.059 0.000 2.042 154 L HA -0.047 4.293 4.340 0.000 0.000 0.210 154 L C 2.388 179.231 176.870 -0.046 0.000 1.076 154 L CA 2.334 57.164 54.840 -0.016 0.000 0.749 154 L CB -1.361 40.688 42.059 -0.016 0.000 0.893 154 L HN 0.318 nan 8.230 nan 0.000 0.432 155 G N -0.822 108.030 108.800 0.087 0.000 2.433 155 G HA2 -0.324 3.636 3.960 0.000 0.000 0.216 155 G HA3 -0.324 3.636 3.960 0.000 0.000 0.216 155 G C 1.696 176.596 174.900 -0.001 0.000 1.186 155 G CA 0.825 46.017 45.100 0.154 0.000 0.779 155 G HN 0.431 nan 8.290 nan 0.000 0.543 156 K N 0.273 120.620 120.400 -0.089 0.000 2.032 156 K HA -0.186 4.134 4.320 0.000 0.000 0.209 156 K C 2.579 179.057 176.600 -0.203 0.000 1.048 156 K CA 1.556 57.763 56.287 -0.134 0.000 0.927 156 K CB -0.138 32.229 32.500 -0.222 0.000 0.712 156 K HN 0.155 nan 8.250 nan 0.000 0.441 157 R N 0.750 121.020 120.500 -0.383 0.000 2.120 157 R HA 0.005 4.345 4.340 0.000 0.000 0.234 157 R C 2.072 178.310 176.300 -0.104 0.000 1.123 157 R CA 1.842 57.747 56.100 -0.326 0.000 0.975 157 R CB -0.539 29.467 30.300 -0.489 0.000 0.866 157 R HN 0.126 nan 8.270 nan 0.000 0.446 158 S N 0.164 115.822 115.700 -0.070 0.000 2.383 158 S HA -0.021 4.449 4.470 0.000 0.000 0.227 158 S C 1.656 176.278 174.600 0.036 0.000 1.026 158 S CA 1.029 59.228 58.200 -0.002 0.000 0.981 158 S CB -0.146 63.052 63.200 -0.003 0.000 0.818 158 S HN 0.203 nan 8.310 nan 0.000 0.472 159 I N 1.262 121.848 120.570 0.027 0.000 2.394 159 I HA -0.056 4.114 4.170 0.000 0.000 0.251 159 I C 2.159 178.309 176.117 0.055 0.000 1.136 159 I CA 0.773 62.100 61.300 0.046 0.000 1.425 159 I CB -1.252 36.776 38.000 0.046 0.000 1.079 159 I HN 0.267 nan 8.210 nan 0.000 0.425 160 L N 1.523 122.775 121.223 0.048 0.000 2.017 160 L HA -0.137 4.203 4.340 0.000 0.000 0.208 160 L C 2.628 179.608 176.870 0.184 0.000 1.073 160 L CA 2.204 57.097 54.840 0.088 0.000 0.745 160 L CB -0.857 41.252 42.059 0.084 0.000 0.894 160 L HN 0.187 nan 8.230 nan 0.000 0.432 161 A N -0.389 122.558 122.820 0.212 0.000 1.873 161 A HA -0.208 4.112 4.320 0.000 0.000 0.218 161 A C 2.472 180.145 177.584 0.147 0.000 1.193 161 A CA 2.375 54.569 52.037 0.262 0.000 0.629 161 A CB -1.386 17.716 19.000 0.170 0.000 0.826 161 A HN 0.604 nan 8.150 nan 0.000 0.447 162 A N -0.236 122.652 122.820 0.113 0.000 1.883 162 A HA 0.099 4.419 4.320 0.000 0.000 0.217 162 A C 2.552 180.102 177.584 -0.057 0.000 1.186 162 A CA 2.490 54.563 52.037 0.059 0.000 0.624 162 A CB -1.217 17.872 19.000 0.147 0.000 0.822 162 A HN 1.251 nan 8.150 nan 0.000 0.444 163 A N -1.183 121.636 122.820 -0.002 0.000 1.986 163 A HA -0.228 4.092 4.320 0.000 0.000 0.220 163 A C 2.040 179.567 177.584 -0.095 0.000 1.171 163 A CA 2.373 54.385 52.037 -0.041 0.000 0.640 163 A CB -0.813 18.175 19.000 -0.021 0.000 0.811 163 A HN 0.779 nan 8.150 nan 0.000 0.451 164 H N -0.620 118.339 119.070 -0.184 0.000 2.284 164 H HA 0.031 4.587 4.556 0.000 0.000 0.304 164 H C 2.267 177.411 175.328 -0.307 0.000 1.069 164 H CA 1.812 57.708 56.048 -0.254 0.000 1.327 164 H CB -0.011 29.683 29.762 -0.112 0.000 1.387 164 H HN 0.228 nan 8.280 nan 0.000 0.498 165 R N 0.568 120.761 120.500 -0.511 0.000 2.075 165 R HA -0.001 4.339 4.340 0.000 0.000 0.226 165 R C 0.101 175.936 176.300 -0.774 0.000 1.114 165 R CA 0.647 56.251 56.100 -0.827 0.000 0.972 165 R CB -0.762 28.722 30.300 -1.359 0.000 0.869 165 R HN 0.388 nan 8.270 nan 0.000 0.437 166 D N 0.096 120.098 120.400 -0.664 0.000 2.312 166 D HA 0.175 4.815 4.640 0.000 0.000 0.252 166 D C 0.645 176.778 176.300 -0.280 0.000 1.150 166 D CA 0.060 53.878 54.000 -0.303 0.000 0.870 166 D CB 1.541 42.329 40.800 -0.020 0.000 1.153 166 D HN 0.088 nan 8.370 nan 0.000 0.457 167 A N 3.770 126.365 122.820 -0.376 0.000 2.014 167 A HA -0.144 4.176 4.320 0.000 0.000 0.218 167 A C 1.118 178.488 177.584 -0.356 0.000 1.163 167 A CA 0.923 52.701 52.037 -0.432 0.000 0.652 167 A CB -0.462 18.189 19.000 -0.580 0.000 0.808 167 A HN 0.660 nan 8.150 nan 0.000 0.449 168 Y N 0.268 120.555 120.300 -0.021 0.000 2.482 168 Y HA 0.263 4.813 4.550 0.000 0.000 0.270 168 Y C 0.746 176.637 175.900 -0.015 0.000 1.152 168 Y CA -0.616 57.477 58.100 -0.011 0.000 1.292 168 Y CB -0.243 38.228 38.460 0.018 0.000 1.070 168 Y HN 0.075 nan 8.280 nan 0.000 0.528 169 S N -0.435 115.307 115.700 0.070 0.000 2.537 169 S HA 0.809 5.279 4.470 0.000 0.000 0.301 169 S C 0.461 175.052 174.600 -0.016 0.000 1.092 169 S CA -0.142 58.083 58.200 0.042 0.000 1.048 169 S CB 1.853 65.081 63.200 0.047 0.000 1.053 169 S HN 0.492 nan 8.310 nan 0.000 0.501 170 G N 0.040 108.835 108.800 -0.010 0.000 2.367 170 G HA2 0.523 4.483 3.960 0.000 0.000 0.272 170 G HA3 0.523 4.483 3.960 0.000 0.000 0.272 170 G C 0.169 175.055 174.900 -0.023 0.000 1.271 170 G CA 0.250 45.328 45.100 -0.036 0.000 0.893 170 G HN 1.598 nan 8.290 nan 0.000 0.485 171 G N -0.699 108.079 108.800 -0.037 0.000 3.594 171 G HA2 0.287 4.247 3.960 0.000 0.000 0.285 171 G HA3 0.287 4.247 3.960 0.000 0.000 0.285 171 G C 0.820 175.716 174.900 -0.006 0.000 1.551 171 G CA 1.859 46.945 45.100 -0.024 0.000 1.061 171 G HN 2.772 nan 8.290 nan 0.000 0.624 172 S N -1.531 114.175 115.700 0.010 0.000 2.625 172 S HA 0.747 5.217 4.470 0.000 0.000 0.271 172 S C -1.015 173.612 174.600 0.044 0.000 1.161 172 S CA -0.004 58.213 58.200 0.028 0.000 0.820 172 S CB 2.230 65.442 63.200 0.020 0.000 1.137 172 S HN 1.518 nan 8.310 nan 0.000 0.470 173 V N 1.696 121.650 119.914 0.067 0.000 2.435 173 V HA 0.530 4.650 4.120 0.000 0.000 0.290 173 V C -0.707 175.427 176.094 0.065 0.000 1.030 173 V CA -0.691 61.664 62.300 0.092 0.000 0.881 173 V CB 1.131 33.042 31.823 0.146 0.000 0.983 173 V HN 0.913 nan 8.190 nan 0.000 0.445 174 N N 3.940 122.702 118.700 0.104 0.000 2.407 174 N HA 0.657 5.397 4.740 0.000 0.000 0.277 174 N C -1.161 174.459 175.510 0.182 0.000 0.995 174 N CA -0.447 52.688 53.050 0.141 0.000 0.903 174 N CB 1.743 40.373 38.487 0.240 0.000 1.218 174 N HN 0.569 nan 8.380 nan 0.000 0.487 175 L N 2.591 123.848 121.223 0.056 0.000 2.331 175 L HA 0.574 4.915 4.340 0.000 0.000 0.275 175 L C -1.148 175.707 176.870 -0.025 0.000 1.022 175 L CA -0.741 54.144 54.840 0.074 0.000 0.812 175 L CB 0.891 42.993 42.059 0.072 0.000 1.257 175 L HN 0.512 nan 8.230 nan 0.000 0.435 176 Y N 0.366 120.735 120.300 0.115 0.000 2.534 176 Y HA 0.387 4.937 4.550 0.000 0.000 0.345 176 Y C -0.565 175.416 175.900 0.135 0.000 1.031 176 Y CA -0.732 57.477 58.100 0.181 0.000 1.022 176 Y CB 1.890 40.409 38.460 0.098 0.000 1.292 176 Y HN 0.463 nan 8.280 nan 0.000 0.459 177 H N 1.706 120.928 119.070 0.254 0.000 2.600 177 H HA 0.780 5.336 4.556 0.000 0.000 0.357 177 H C -1.895 173.612 175.328 0.299 0.000 1.106 177 H CA -0.948 55.183 56.048 0.138 0.000 1.193 177 H CB 1.603 31.351 29.762 -0.023 0.000 1.594 177 H HN 0.500 nan 8.280 nan 0.000 0.526 178 V N 5.029 125.058 119.914 0.191 0.000 2.407 178 V HA 0.251 4.371 4.120 0.000 0.000 0.291 178 V C 0.244 176.365 176.094 0.045 0.000 1.018 178 V CA -0.540 61.854 62.300 0.157 0.000 0.842 178 V CB 1.337 33.339 31.823 0.299 0.000 0.996 178 V HN 0.922 nan 8.190 nan 0.000 0.426 179 T N -0.074 114.432 114.554 -0.079 0.000 2.926 179 T HA 0.438 4.788 4.350 0.000 0.000 0.289 179 T C 0.754 175.205 174.700 -0.414 0.000 1.054 179 T CA -0.537 61.454 62.100 -0.181 0.000 1.015 179 T CB 2.098 70.808 68.868 -0.262 0.000 1.167 179 T HN 0.565 nan 8.240 nan 0.000 0.526 180 E N -0.069 119.449 120.200 -1.137 0.000 2.265 180 E HA -0.108 4.242 4.350 0.000 0.000 0.196 180 E C 0.244 176.747 176.600 -0.161 0.000 0.996 180 E CA 0.568 56.300 56.400 -1.114 0.000 0.832 180 E CB 0.073 29.133 29.700 -1.067 0.000 0.756 180 E HN 0.578 nan 8.360 nan 0.000 0.491 184 W N -0.299 120.930 121.300 -0.119 0.000 2.449 184 W HA 0.771 5.431 4.660 0.000 0.000 0.331 184 W C -1.565 175.019 176.519 0.108 0.000 1.119 184 W CA -1.208 56.167 57.345 0.049 0.000 1.240 184 W CB 0.966 30.506 29.460 0.132 0.000 1.251 184 W HN 0.226 nan 8.180 nan 0.000 0.576 185 I N 3.346 124.302 120.570 0.643 0.000 2.418 185 I HA 0.125 4.295 4.170 0.000 0.000 0.287 185 I C -0.590 175.963 176.117 0.728 0.000 1.008 185 I CA -1.007 60.641 61.300 0.579 0.000 1.104 185 I CB 0.945 39.199 38.000 0.423 0.000 1.264 185 I HN 0.316 nan 8.210 nan 0.000 0.438 186 Y N 5.775 126.334 120.300 0.432 0.000 2.465 186 Y HA 0.181 4.731 4.550 0.000 0.000 0.331 186 Y C 0.429 176.333 175.900 0.006 0.000 1.102 186 Y CA 0.086 58.154 58.100 -0.053 0.000 1.358 186 Y CB 0.223 38.606 38.460 -0.128 0.000 1.213 186 Y HN 0.527 nan 8.280 nan 0.000 0.525 187 H N 5.347 124.062 119.070 -0.592 0.000 2.505 187 H HA 0.311 4.867 4.556 0.000 0.000 0.260 187 H C 0.821 175.764 175.328 -0.641 0.000 1.232 187 H CA 0.089 55.875 56.048 -0.437 0.000 0.991 187 H CB -0.083 29.606 29.762 -0.121 0.000 1.729 187 H HN 1.018 nan 8.280 nan 0.000 0.561 188 G N 1.884 109.869 108.800 -1.358 0.000 2.814 188 G HA2 -0.266 3.694 3.960 0.000 0.000 0.677 188 G HA3 -0.266 3.694 3.960 0.000 0.000 0.677 188 G C -0.584 173.753 174.900 -0.938 0.000 1.429 188 G CA -0.616 43.831 45.100 -1.089 0.000 0.868 188 G HN 0.500 nan 8.290 nan 0.000 0.553 189 N N 0.557 118.875 118.700 -0.636 0.000 2.446 189 N HA 0.363 5.103 4.740 0.000 0.000 0.265 189 N C -0.896 174.294 175.510 -0.534 0.000 0.975 189 N CA -0.545 52.265 53.050 -0.400 0.000 0.928 189 N CB 0.544 38.995 38.487 -0.059 0.000 1.160 189 N HN 0.572 nan 8.380 nan 0.000 0.495 190 H N 1.824 120.895 119.070 0.000 0.000 2.638 190 H HA 0.115 4.671 4.556 0.000 0.000 0.303 190 H C -0.417 174.917 175.328 0.010 0.000 1.034 190 H CA -0.534 55.514 56.048 0.001 0.000 1.225 190 H CB 0.942 30.699 29.762 -0.009 0.000 1.394 190 H HN 0.584 nan 8.280 nan 0.000 0.477 191 D N 3.111 123.565 120.400 0.090 0.000 2.450 191 D HA -0.048 4.592 4.640 0.000 0.000 0.247 191 D C 1.056 177.393 176.300 0.062 0.000 1.162 191 D CA -0.042 53.993 54.000 0.059 0.000 0.879 191 D CB 1.450 42.280 40.800 0.049 0.000 1.163 191 D HN 0.198 nan 8.370 nan 0.000 0.472 192 V N 4.509 124.441 119.914 0.029 0.000 2.759 192 V HA -0.124 3.996 4.120 0.000 0.000 0.256 192 V C 2.449 178.535 176.094 -0.013 0.000 1.080 192 V CA 1.719 64.020 62.300 0.001 0.000 1.101 192 V CB -0.500 31.299 31.823 -0.039 0.000 0.698 192 V HN 0.778 nan 8.190 nan 0.000 0.477 193 G N 0.110 108.916 108.800 0.010 0.000 2.440 193 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 193 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 193 G C 1.494 176.485 174.900 0.153 0.000 1.154 193 G CA 1.103 46.233 45.100 0.049 0.000 0.767 193 G HN 0.554 nan 8.290 nan 0.000 0.552 194 E N -0.836 119.448 120.200 0.141 0.000 2.201 194 E HA 0.174 4.524 4.350 0.000 0.000 0.193 194 E C 2.165 178.858 176.600 0.155 0.000 0.957 194 E CA -0.279 56.236 56.400 0.192 0.000 0.858 194 E CB -0.212 29.570 29.700 0.136 0.000 0.816 194 E HN 0.240 nan 8.360 nan 0.000 0.475 195 L N 0.483 121.761 121.223 0.092 0.000 2.042 195 L HA -0.137 4.204 4.340 0.000 0.000 0.210 195 L C 1.940 178.803 176.870 -0.012 0.000 1.076 195 L CA 1.649 56.517 54.840 0.047 0.000 0.749 195 L CB -0.603 41.480 42.059 0.040 0.000 0.893 195 L HN 0.175 nan 8.230 nan 0.000 0.432 196 F N -0.830 118.982 119.950 -0.230 0.000 2.046 196 F HA -0.288 4.239 4.527 0.000 0.000 0.297 196 F C 2.011 177.602 175.800 -0.348 0.000 1.123 196 F CA 2.173 59.887 58.000 -0.476 0.000 1.199 196 F CB -0.738 37.761 39.000 -0.834 0.000 0.972 196 F HN 0.142 nan 8.300 nan 0.000 0.474 197 W N 0.950 122.247 121.300 -0.005 0.000 2.338 197 W HA -0.209 4.451 4.660 0.000 0.000 0.304 197 W C 2.693 179.145 176.519 -0.112 0.000 1.212 197 W CA 1.419 58.731 57.345 -0.055 0.000 1.264 197 W CB -0.555 28.942 29.460 0.061 0.000 1.142 197 W HN -0.013 nan 8.180 nan 0.000 0.512 198 K N 0.677 121.174 120.400 0.162 0.000 1.991 198 K HA -0.229 4.091 4.320 0.000 0.000 0.212 198 K C 1.759 178.374 176.600 0.025 0.000 1.049 198 K CA 2.300 58.638 56.287 0.085 0.000 0.932 198 K CB -0.707 31.837 32.500 0.074 0.000 0.717 198 K HN 0.006 nan 8.250 nan 0.000 0.441 199 V N 2.153 122.054 119.914 -0.021 0.000 2.324 199 V HA -0.284 3.836 4.120 0.000 0.000 0.250 199 V C 2.598 178.670 176.094 -0.037 0.000 1.060 199 V CA 2.209 64.509 62.300 -0.000 0.000 1.042 199 V CB -0.614 31.215 31.823 0.010 0.000 0.650 199 V HN 0.461 nan 8.190 nan 0.000 0.450 200 K N 0.113 120.406 120.400 -0.178 0.000 1.991 200 K HA -0.286 4.034 4.320 0.000 0.000 0.212 200 K C 2.334 178.929 176.600 -0.008 0.000 1.049 200 K CA 2.280 58.487 56.287 -0.133 0.000 0.932 200 K CB -0.274 32.049 32.500 -0.295 0.000 0.717 200 K HN 0.607 nan 8.250 nan 0.000 0.441 201 E N 0.507 120.726 120.200 0.032 0.000 2.038 201 E HA -0.246 4.104 4.350 0.000 0.000 0.195 201 E C 1.783 178.394 176.600 0.018 0.000 1.000 201 E CA 1.756 58.182 56.400 0.042 0.000 0.803 201 E CB 0.019 29.752 29.700 0.056 0.000 0.750 201 E HN 0.394 nan 8.360 nan 0.000 0.448 202 E N -0.022 120.186 120.200 0.012 0.000 2.106 202 E HA -0.182 4.168 4.350 0.000 0.000 0.192 202 E C 2.053 178.645 176.600 -0.014 0.000 0.984 202 E CA 1.092 57.490 56.400 -0.003 0.000 0.806 202 E CB 0.000 29.698 29.700 -0.004 0.000 0.750 202 E HN 0.336 nan 8.360 nan 0.000 0.458 203 E N -0.701 119.496 120.200 -0.005 0.000 2.250 203 E HA -0.036 4.314 4.350 0.000 0.000 0.192 203 E C 1.019 177.604 176.600 -0.024 0.000 0.986 203 E CA 0.635 57.026 56.400 -0.015 0.000 0.849 203 E CB 0.341 30.046 29.700 0.009 0.000 0.797 203 E HN 0.295 nan 8.360 nan 0.000 0.482 204 G N 1.250 110.042 108.800 -0.014 0.000 2.159 204 G HA2 -0.324 3.636 3.960 0.000 0.000 0.256 204 G HA3 -0.324 3.636 3.960 0.000 0.000 0.256 204 G C 0.375 175.260 174.900 -0.024 0.000 0.977 204 G CA 0.647 45.741 45.100 -0.010 0.000 0.652 204 G HN 0.491 nan 8.290 nan 0.000 0.531 205 S N -1.211 114.454 115.700 -0.059 0.000 2.671 205 S HA 0.700 5.171 4.470 0.000 0.000 0.272 205 S C 0.787 175.344 174.600 -0.072 0.000 1.174 205 S CA 0.323 58.433 58.200 -0.151 0.000 1.004 205 S CB 0.724 63.734 63.200 -0.318 0.000 1.077 205 S HN 1.197 nan 8.310 nan 0.000 0.553 206 F N -0.429 119.467 119.950 -0.090 0.000 3.048 206 F HA -0.215 4.312 4.527 0.000 0.000 0.287 206 F C 1.327 177.127 175.800 0.000 0.000 0.796 206 F CA 0.627 58.583 58.000 -0.075 0.000 1.111 206 F CB -2.634 36.194 39.000 -0.288 0.000 1.320 206 F HN 0.812 nan 8.300 nan 0.000 0.430 207 N N 1.247 120.011 118.700 0.107 0.000 2.322 207 N HA -0.253 4.487 4.740 0.000 0.000 0.189 207 N C 1.526 177.112 175.510 0.127 0.000 1.012 207 N CA 1.911 55.019 53.050 0.096 0.000 0.880 207 N CB -0.201 38.312 38.487 0.044 0.000 0.967 207 N HN 0.639 nan 8.380 nan 0.000 0.439 208 N N -0.073 118.719 118.700 0.153 0.000 2.006 208 N HA -0.146 4.594 4.740 0.000 0.000 0.196 208 N C -0.173 175.445 175.510 0.181 0.000 1.070 208 N CA 1.459 54.604 53.050 0.157 0.000 0.859 208 N CB -0.804 37.794 38.487 0.186 0.000 1.060 208 N HN -0.000 nan 8.380 nan 0.000 0.424 209 V N 0.854 120.914 119.914 0.244 0.000 2.931 209 V HA -0.164 3.956 4.120 0.000 0.000 0.290 209 V C 0.778 177.010 176.094 0.230 0.000 1.315 209 V CA 0.247 62.689 62.300 0.236 0.000 1.393 209 V CB -0.445 31.547 31.823 0.283 0.000 0.887 209 V HN 0.337 nan 8.190 nan 0.000 0.520 210 I N 4.040 124.735 120.570 0.207 0.000 2.371 210 I HA 0.582 4.752 4.170 0.000 0.000 0.290 210 I C 0.724 177.000 176.117 0.263 0.000 1.028 210 I CA 0.818 62.230 61.300 0.188 0.000 1.345 210 I CB 0.744 38.819 38.000 0.125 0.000 1.407 210 I HN 0.721 nan 8.210 nan 0.000 0.501 211 G N 0.000 108.936 108.800 0.226 0.000 5.446 211 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 211 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 211 G CA 0.000 45.218 45.100 0.196 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925