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 3dy3_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 0.000 174.754 174.700 0.090 0.000 1.109 1 T CA 0.000 62.151 62.100 0.086 0.000 1.349 1 T CB 0.000 68.905 68.868 0.061 0.000 0.612 2 T N 2.647 117.245 114.554 0.073 0.000 3.011 2 T HA 0.756 5.106 4.350 0.000 0.000 0.303 2 T C -0.646 174.083 174.700 0.048 0.000 0.997 2 T CA -0.849 61.290 62.100 0.065 0.000 1.007 2 T CB 1.617 70.534 68.868 0.081 0.000 1.017 2 T HN 0.888 nan 8.240 nan 0.000 0.443 3 T N 2.116 116.690 114.554 0.033 0.000 2.952 3 T HA 0.803 5.153 4.350 0.000 0.000 0.305 3 T C -0.801 173.910 174.700 0.019 0.000 1.064 3 T CA -0.998 61.123 62.100 0.035 0.000 1.008 3 T CB 1.441 70.335 68.868 0.043 0.000 1.078 3 T HN 0.584 nan 8.240 nan 0.000 0.459 4 L N -0.301 120.944 121.223 0.037 0.000 2.359 4 L HA 1.069 5.409 4.340 0.000 0.000 0.256 4 L C -1.427 175.495 176.870 0.087 0.000 1.026 4 L CA -1.428 53.442 54.840 0.050 0.000 0.828 4 L CB 1.191 43.275 42.059 0.041 0.000 1.406 4 L HN 1.242 nan 8.230 nan 0.000 0.413 5 A N 1.918 124.818 122.820 0.135 0.000 2.512 5 A HA 0.733 5.053 4.320 0.000 0.000 0.294 5 A C -1.454 176.235 177.584 0.176 0.000 1.054 5 A CA -0.381 51.709 52.037 0.088 0.000 0.756 5 A CB 1.000 20.072 19.000 0.121 0.000 1.293 5 A HN 0.992 nan 8.150 nan 0.000 0.395 6 F N -0.137 119.878 119.950 0.108 0.000 2.599 6 F HA 0.874 5.401 4.527 0.000 0.000 0.311 6 F C -0.360 175.570 175.800 0.216 0.000 1.076 6 F CA -1.082 56.976 58.000 0.096 0.000 0.937 6 F CB 1.443 40.461 39.000 0.029 0.000 1.282 6 F HN 0.576 nan 8.300 nan 0.000 0.460 7 R N 2.194 122.981 120.500 0.479 0.000 2.404 7 R HA 0.747 5.087 4.340 0.000 0.000 0.291 7 R C -1.329 175.316 176.300 0.575 0.000 1.025 7 R CA -0.569 55.797 56.100 0.442 0.000 0.991 7 R CB 1.347 31.890 30.300 0.406 0.000 1.053 7 R HN 0.854 nan 8.270 nan 0.000 0.479 8 F N -0.941 118.847 119.950 -0.270 0.000 2.817 8 F HA 0.178 4.705 4.527 0.000 0.000 0.317 8 F C -0.886 174.004 175.800 -1.516 0.000 1.168 8 F CA -1.442 55.965 58.000 -0.987 0.000 0.911 8 F CB 1.052 39.883 39.000 -0.282 0.000 1.337 8 F HN 0.267 nan 8.300 nan 0.000 0.464 9 Q N 2.853 121.432 119.800 -2.036 0.000 2.851 9 Q HA -0.100 4.240 4.340 0.000 0.000 0.319 9 Q C 0.353 175.851 176.000 -0.836 0.000 1.225 9 Q CA 0.469 55.607 55.803 -1.108 0.000 1.110 9 Q CB 0.263 28.690 28.738 -0.518 0.000 1.128 9 Q HN 0.772 nan 8.270 nan 0.000 0.440 10 K N 2.186 122.637 120.400 0.085 0.000 2.683 10 K HA -0.197 4.123 4.320 0.000 0.000 0.195 10 K C 0.854 177.506 176.600 0.087 0.000 1.044 10 K CA 1.286 57.617 56.287 0.074 0.000 0.911 10 K CB -0.652 31.883 32.500 0.058 0.000 0.769 10 K HN 0.687 nan 8.250 nan 0.000 0.518 11 G N -0.731 107.648 108.800 -0.702 0.000 3.392 11 G HA2 0.689 4.649 3.960 0.000 0.000 0.185 11 G HA3 0.689 4.649 3.960 0.000 0.000 0.185 11 G C -0.878 174.085 174.900 0.105 0.000 1.206 11 G CA -0.786 44.283 45.100 -0.052 0.000 0.776 11 G HN 0.107 nan 8.290 nan 0.000 0.697 12 I N 0.864 121.658 120.570 0.374 0.000 2.647 12 I HA 0.414 4.584 4.170 0.000 0.000 0.295 12 I C -1.142 175.124 176.117 0.248 0.000 1.078 12 I CA -0.720 60.754 61.300 0.290 0.000 1.048 12 I CB 2.500 40.606 38.000 0.177 0.000 1.239 12 I HN 0.075 nan 8.210 nan 0.000 0.421 13 I N 5.925 126.351 120.570 -0.241 0.000 2.378 13 I HA 0.423 4.593 4.170 0.000 0.000 0.291 13 I C -0.353 175.586 176.117 -0.296 0.000 0.992 13 I CA -0.702 60.364 61.300 -0.391 0.000 1.154 13 I CB 1.822 39.204 38.000 -1.030 0.000 1.315 13 I HN 0.154 nan 8.210 nan 0.000 0.448 14 V N 5.544 125.446 119.914 -0.020 0.000 2.444 14 V HA 0.780 4.900 4.120 0.000 0.000 0.294 14 V C 0.056 176.216 176.094 0.111 0.000 1.022 14 V CA -0.596 61.723 62.300 0.031 0.000 0.850 14 V CB 1.630 33.472 31.823 0.032 0.000 0.992 14 V HN 0.865 nan 8.190 nan 0.000 0.426 15 A N 4.847 127.716 122.820 0.081 0.000 2.374 15 A HA 0.975 5.295 4.320 0.000 0.000 0.305 15 A C -0.712 176.926 177.584 0.091 0.000 1.053 15 A CA -0.522 51.581 52.037 0.110 0.000 0.726 15 A CB 1.991 21.043 19.000 0.087 0.000 1.229 15 A HN 1.512 nan 8.150 nan 0.000 0.431 16 V N -0.094 119.883 119.914 0.106 0.000 3.160 16 V HA 0.832 4.952 4.120 0.000 0.000 0.310 16 V C -0.635 175.508 176.094 0.081 0.000 1.181 16 V CA -0.602 61.745 62.300 0.079 0.000 1.047 16 V CB 1.924 33.787 31.823 0.065 0.000 1.068 16 V HN 0.990 nan 8.190 nan 0.000 0.441 17 D N 0.680 121.117 120.400 0.063 0.000 2.564 17 D HA 0.512 5.152 4.640 0.000 0.000 0.273 17 D C 0.229 176.558 176.300 0.047 0.000 1.192 17 D CA 0.113 54.145 54.000 0.054 0.000 1.080 17 D CB 1.896 42.723 40.800 0.045 0.000 1.160 17 D HN 1.215 nan 8.370 nan 0.000 0.607 18 S N -1.747 113.973 115.700 0.033 0.000 3.041 18 S HA 0.188 4.658 4.470 0.000 0.000 0.250 18 S C 0.157 174.760 174.600 0.005 0.000 0.898 18 S CA -0.828 57.386 58.200 0.023 0.000 1.100 18 S CB 0.082 63.298 63.200 0.027 0.000 1.149 18 S HN 0.554 nan 8.310 nan 0.000 0.540 19 R N 1.240 121.743 120.500 0.005 0.000 2.486 19 R HA 0.790 5.130 4.340 0.000 0.000 0.286 19 R C -0.937 175.360 176.300 -0.005 0.000 0.999 19 R CA -0.194 55.899 56.100 -0.012 0.000 0.993 19 R CB 1.255 31.550 30.300 -0.009 0.000 1.084 19 R HN 0.379 nan 8.270 nan 0.000 0.487 20 A N 2.435 125.236 122.820 -0.032 0.000 2.343 20 A HA 0.484 4.804 4.320 0.000 0.000 0.308 20 A C -0.955 176.599 177.584 -0.050 0.000 1.092 20 A CA -0.686 51.335 52.037 -0.026 0.000 0.751 20 A CB 1.517 20.503 19.000 -0.023 0.000 1.203 20 A HN 0.792 nan 8.150 nan 0.000 0.452 21 T N -0.590 113.953 114.554 -0.018 0.000 2.876 21 T HA 0.765 5.115 4.350 0.000 0.000 0.289 21 T C -0.344 174.367 174.700 0.018 0.000 1.014 21 T CA -0.160 61.938 62.100 -0.003 0.000 0.986 21 T CB 1.876 70.792 68.868 0.080 0.000 1.021 21 T HN 1.595 nan 8.240 nan 0.000 0.458 22 A N 1.947 124.836 122.820 0.117 0.000 2.536 22 A HA 0.841 5.161 4.320 0.000 0.000 0.329 22 A C 1.113 178.791 177.584 0.156 0.000 1.321 22 A CA 0.074 52.195 52.037 0.140 0.000 0.804 22 A CB -0.536 18.612 19.000 0.247 0.000 1.126 22 A HN 2.115 nan 8.150 nan 0.000 0.480 23 G N 2.322 111.157 108.800 0.059 0.000 2.523 23 G HA2 -0.309 3.651 3.960 0.000 0.000 0.271 23 G HA3 -0.309 3.651 3.960 0.000 0.000 0.271 23 G C 0.642 175.643 174.900 0.169 0.000 1.146 23 G CA 0.390 45.540 45.100 0.083 0.000 0.961 23 G HN 0.656 nan 8.290 nan 0.000 0.549 24 N N 0.380 119.209 118.700 0.215 0.000 2.299 24 N HA 0.064 4.804 4.740 0.000 0.000 0.187 24 N C 0.599 176.260 175.510 0.252 0.000 1.099 24 N CA 0.413 53.608 53.050 0.240 0.000 0.867 24 N CB 0.189 38.782 38.487 0.177 0.000 0.974 24 N HN 0.591 nan 8.380 nan 0.000 0.477 25 W N 2.629 123.967 121.300 0.062 0.000 2.356 25 W HA 0.192 4.852 4.660 0.000 0.000 0.311 25 W C -0.883 175.665 176.519 0.049 0.000 1.328 25 W CA -0.289 57.081 57.345 0.042 0.000 1.251 25 W CB 0.652 30.127 29.460 0.024 0.000 1.280 25 W HN -0.372 nan 8.180 nan 0.000 0.524 26 V N 9.088 128.584 119.914 -0.696 0.000 2.338 26 V HA 0.025 4.145 4.120 0.000 0.000 0.255 26 V C 1.244 176.644 176.094 -1.157 0.000 1.082 26 V CA 0.585 62.483 62.300 -0.669 0.000 0.951 26 V CB 0.064 31.612 31.823 -0.459 0.000 1.102 26 V HN 0.787 nan 8.190 nan 0.000 0.489 27 A N 3.961 126.352 122.820 -0.715 0.000 1.968 27 A HA 0.169 4.490 4.320 0.000 0.000 0.217 27 A C 1.166 178.627 177.584 -0.204 0.000 1.169 27 A CA 1.292 53.111 52.037 -0.363 0.000 0.638 27 A CB 0.123 19.133 19.000 0.018 0.000 0.812 27 A HN 0.787 nan 8.150 nan 0.000 0.446 28 S N -2.497 113.089 115.700 -0.189 0.000 2.565 28 S HA 0.435 4.906 4.470 0.000 0.000 0.274 28 S C -1.087 173.455 174.600 -0.097 0.000 1.144 28 S CA -0.555 57.578 58.200 -0.111 0.000 0.849 28 S CB 0.986 64.160 63.200 -0.045 0.000 1.103 28 S HN 0.255 nan 8.310 nan 0.000 0.455 29 Q N 1.504 121.261 119.800 -0.071 0.000 2.112 29 Q HA 0.171 4.511 4.340 0.000 0.000 0.222 29 Q C -0.020 175.966 176.000 -0.023 0.000 0.798 29 Q CA 0.171 55.944 55.803 -0.050 0.000 1.060 29 Q CB 1.289 29.991 28.738 -0.060 0.000 1.184 29 Q HN 0.800 nan 8.270 nan 0.000 0.475 30 T N -2.633 111.911 114.554 -0.017 0.000 3.584 30 T HA 0.407 4.757 4.350 0.000 0.000 0.259 30 T C -0.075 174.625 174.700 0.001 0.000 1.009 30 T CA -0.274 61.824 62.100 -0.003 0.000 1.103 30 T CB -0.015 68.851 68.868 -0.002 0.000 1.099 30 T HN -0.175 nan 8.240 nan 0.000 0.539 31 V N 1.494 121.410 119.914 0.002 0.000 2.481 31 V HA 0.523 4.643 4.120 0.000 0.000 0.286 31 V C -0.022 176.078 176.094 0.010 0.000 1.042 31 V CA -0.977 61.326 62.300 0.004 0.000 0.928 31 V CB 1.447 33.272 31.823 0.003 0.000 0.986 31 V HN 0.341 nan 8.190 nan 0.000 0.462 32 K N 3.459 123.860 120.400 0.001 0.000 2.250 32 K HA 0.304 4.625 4.320 0.000 0.000 0.285 32 K C 0.688 177.281 176.600 -0.011 0.000 1.097 32 K CA 0.143 56.429 56.287 -0.003 0.000 0.913 32 K CB 0.355 32.839 32.500 -0.028 0.000 1.179 32 K HN 0.460 nan 8.250 nan 0.000 0.462 33 K N 0.753 121.155 120.400 0.003 0.000 2.444 33 K HA 0.098 4.418 4.320 0.000 0.000 0.193 33 K C -0.190 176.384 176.600 -0.045 0.000 1.024 33 K CA 0.138 56.421 56.287 -0.006 0.000 1.077 33 K CB 0.476 32.986 32.500 0.017 0.000 0.833 33 K HN 0.152 nan 8.250 nan 0.000 0.517 34 V N 2.320 122.180 119.914 -0.090 0.000 2.384 34 V HA 0.314 4.434 4.120 0.000 0.000 0.287 34 V C -0.260 175.675 176.094 -0.264 0.000 1.020 34 V CA -0.719 61.437 62.300 -0.240 0.000 0.850 34 V CB 1.565 33.111 31.823 -0.461 0.000 0.987 34 V HN 0.091 nan 8.190 nan 0.000 0.436 35 I N 4.068 124.495 120.570 -0.239 0.000 2.321 35 I HA 0.344 4.514 4.170 0.000 0.000 0.291 35 I C 0.388 176.353 176.117 -0.253 0.000 0.998 35 I CA -0.390 60.799 61.300 -0.186 0.000 1.227 35 I CB 1.585 39.533 38.000 -0.086 0.000 1.368 35 I HN 0.628 nan 8.210 nan 0.000 0.466 36 E N 6.470 126.525 120.200 -0.241 0.000 1.802 36 E HA 0.157 4.507 4.350 0.000 0.000 0.265 36 E C 1.039 177.638 176.600 -0.002 0.000 1.168 36 E CA -0.124 56.152 56.400 -0.206 0.000 1.033 36 E CB 0.413 30.028 29.700 -0.142 0.000 1.095 36 E HN 0.589 nan 8.360 nan 0.000 0.436 37 I N 2.042 122.615 120.570 0.005 0.000 2.145 37 I HA -0.359 3.811 4.170 0.000 0.000 0.244 37 I C 0.835 177.019 176.117 0.112 0.000 1.075 37 I CA 1.347 62.679 61.300 0.054 0.000 1.332 37 I CB -0.420 37.616 38.000 0.060 0.000 1.033 37 I HN 0.543 nan 8.210 nan 0.000 0.410 38 N N -2.850 115.980 118.700 0.216 0.000 3.227 38 N HA 0.159 4.899 4.740 0.000 0.000 0.241 38 N C -2.605 173.117 175.510 0.354 0.000 1.480 38 N CA -1.334 51.859 53.050 0.238 0.000 0.886 38 N CB 0.527 39.134 38.487 0.200 0.000 1.406 38 N HN -0.390 nan 8.380 nan 0.000 0.514 39 P HA 0.027 nan 4.420 nan 0.000 0.222 39 P C -0.194 176.630 177.300 -0.793 0.000 1.142 39 P CA 1.378 64.166 63.100 -0.519 0.000 0.788 39 P CB -0.116 31.151 31.700 -0.721 0.000 0.767 40 F N -3.010 116.993 119.950 0.089 0.000 2.746 40 F HA 0.287 4.814 4.527 0.000 0.000 0.320 40 F C 0.775 176.745 175.800 0.284 0.000 1.097 40 F CA -0.190 57.894 58.000 0.141 0.000 1.195 40 F CB 0.414 39.454 39.000 0.067 0.000 1.056 40 F HN -0.283 nan 8.300 nan 0.000 0.562 41 L N 1.504 123.011 121.223 0.473 0.000 2.408 41 L HA 0.603 4.943 4.340 0.000 0.000 0.268 41 L C -0.884 176.088 176.870 0.169 0.000 0.986 41 L CA -0.654 54.368 54.840 0.303 0.000 0.820 41 L CB 2.780 44.965 42.059 0.211 0.000 1.303 41 L HN -0.114 nan 8.230 nan 0.000 0.411 42 L N 1.397 122.645 121.223 0.042 0.000 2.354 42 L HA 0.852 5.192 4.340 0.000 0.000 0.264 42 L C -0.063 176.752 176.870 -0.091 0.000 1.008 42 L CA -0.649 54.092 54.840 -0.165 0.000 0.819 42 L CB 2.319 44.184 42.059 -0.325 0.000 1.339 42 L HN 0.684 nan 8.230 nan 0.000 0.420 43 G N -0.146 108.572 108.800 -0.137 0.000 2.591 43 G HA2 0.620 4.580 3.960 0.000 0.000 0.306 43 G HA3 0.620 4.580 3.960 0.000 0.000 0.306 43 G C -0.767 174.077 174.900 -0.093 0.000 1.334 43 G CA -0.354 44.706 45.100 -0.066 0.000 0.981 43 G HN 0.499 nan 8.290 nan 0.000 0.491 44 T N -0.502 114.027 114.554 -0.041 0.000 2.902 44 T HA 0.660 5.010 4.350 0.000 0.000 0.283 44 T C 0.154 174.853 174.700 -0.002 0.000 1.009 44 T CA -0.767 61.315 62.100 -0.030 0.000 1.051 44 T CB 1.844 70.716 68.868 0.007 0.000 0.999 44 T HN 0.557 nan 8.240 nan 0.000 0.474 45 M N 2.802 122.403 119.600 0.001 0.000 2.088 45 M HA 0.626 5.106 4.480 0.000 0.000 0.346 45 M C -1.205 175.113 176.300 0.030 0.000 1.111 45 M CA -0.581 54.729 55.300 0.017 0.000 1.017 45 M CB 0.353 32.958 32.600 0.009 0.000 1.568 45 M HN 0.990 nan 8.290 nan 0.000 0.445 46 A N 3.974 126.818 122.820 0.040 0.000 2.488 46 A HA 0.876 5.196 4.320 0.000 0.000 0.298 46 A C -0.004 177.606 177.584 0.042 0.000 1.044 46 A CA 0.207 52.272 52.037 0.047 0.000 0.693 46 A CB 1.195 20.235 19.000 0.068 0.000 1.272 46 A HN 1.396 nan 8.150 nan 0.000 0.402 47 G N 0.870 109.689 108.800 0.032 0.000 2.826 47 G HA2 0.359 4.319 3.960 0.000 0.000 0.233 47 G HA3 0.359 4.319 3.960 0.000 0.000 0.233 47 G C 0.640 175.548 174.900 0.013 0.000 1.296 47 G CA 0.082 45.196 45.100 0.023 0.000 1.001 47 G HN 2.213 nan 8.290 nan 0.000 0.576 48 G N 0.223 109.032 108.800 0.016 0.000 2.320 48 G HA2 0.687 4.647 3.960 0.000 0.000 0.300 48 G HA3 0.687 4.647 3.960 0.000 0.000 0.300 48 G C 1.068 175.982 174.900 0.022 0.000 1.126 48 G CA 1.304 46.411 45.100 0.012 0.000 0.896 48 G HN 1.810 nan 8.290 nan 0.000 0.436 49 A N 3.423 126.252 122.820 0.015 0.000 1.859 49 A HA 0.012 4.332 4.320 0.000 0.000 0.217 49 A C 2.819 180.420 177.584 0.028 0.000 1.198 49 A CA 2.699 54.748 52.037 0.020 0.000 0.629 49 A CB -0.896 18.112 19.000 0.013 0.000 0.830 49 A HN 1.335 nan 8.150 nan 0.000 0.446 50 A N -0.259 122.569 122.820 0.013 0.000 1.892 50 A HA -0.260 4.060 4.320 0.000 0.000 0.218 50 A C 1.808 179.414 177.584 0.037 0.000 1.188 50 A CA 2.208 54.249 52.037 0.006 0.000 0.631 50 A CB -0.848 18.124 19.000 -0.047 0.000 0.822 50 A HN 0.505 nan 8.150 nan 0.000 0.447 51 D N -0.442 119.986 120.400 0.046 0.000 2.106 51 D HA -0.149 4.491 4.640 0.000 0.000 0.191 51 D C 2.110 178.547 176.300 0.229 0.000 0.997 51 D CA 1.635 55.721 54.000 0.143 0.000 0.834 51 D CB -0.711 40.155 40.800 0.111 0.000 0.956 51 D HN 0.480 nan 8.370 nan 0.000 0.448 52 C N 0.232 119.616 119.300 0.141 0.000 2.462 52 C HA -0.095 4.365 4.460 0.000 0.000 0.278 52 C C 2.722 177.790 174.990 0.129 0.000 1.253 52 C CA 0.515 59.614 59.018 0.134 0.000 1.713 52 C CB -0.994 26.789 27.740 0.072 0.000 2.049 52 C HN 0.428 nan 8.230 nan 0.000 0.477 53 Q N -0.292 119.561 119.800 0.087 0.000 2.077 53 Q HA -0.270 4.070 4.340 0.000 0.000 0.206 53 Q C 2.009 178.047 176.000 0.062 0.000 0.989 53 Q CA 2.189 58.028 55.803 0.059 0.000 0.853 53 Q CB -0.339 28.425 28.738 0.045 0.000 0.907 53 Q HN 0.694 nan 8.270 nan 0.000 0.418 54 F N -0.751 119.142 119.950 -0.095 0.000 2.039 54 F HA -0.180 4.347 4.527 0.000 0.000 0.294 54 F C 1.528 177.219 175.800 -0.181 0.000 1.130 54 F CA 1.829 59.691 58.000 -0.230 0.000 1.189 54 F CB -0.591 38.128 39.000 -0.467 0.000 0.983 54 F HN 0.170 nan 8.300 nan 0.000 0.471 55 W N 0.877 122.299 121.300 0.204 0.000 2.392 55 W HA -0.106 4.554 4.660 0.000 0.000 0.279 55 W C 2.299 178.941 176.519 0.206 0.000 1.225 55 W CA 1.131 58.570 57.345 0.157 0.000 1.233 55 W CB -0.328 29.198 29.460 0.111 0.000 1.122 55 W HN 0.120 nan 8.180 nan 0.000 0.561 56 E N -0.859 119.518 120.200 0.295 0.000 2.230 56 E HA -0.094 4.256 4.350 0.000 0.000 0.192 56 E C 1.948 178.607 176.600 0.100 0.000 0.987 56 E CA 1.237 57.753 56.400 0.193 0.000 0.841 56 E CB -0.144 29.623 29.700 0.112 0.000 0.783 56 E HN 0.150 nan 8.360 nan 0.000 0.481 57 T N 0.436 115.006 114.554 0.027 0.000 2.812 57 T HA -0.162 4.188 4.350 0.000 0.000 0.264 57 T C 1.227 175.906 174.700 -0.034 0.000 1.042 57 T CA 1.006 63.079 62.100 -0.044 0.000 1.140 57 T CB -0.318 68.476 68.868 -0.124 0.000 0.870 57 T HN 0.399 nan 8.240 nan 0.000 0.445 58 W N 1.949 123.099 121.300 -0.250 0.000 2.338 58 W HA -0.125 4.535 4.660 0.000 0.000 0.304 58 W C 1.829 178.342 176.519 -0.010 0.000 1.212 58 W CA 0.609 57.846 57.345 -0.179 0.000 1.264 58 W CB -0.694 28.667 29.460 -0.166 0.000 1.142 58 W HN 0.153 nan 8.180 nan 0.000 0.512 59 L N 1.702 122.973 121.223 0.081 0.000 2.042 59 L HA -0.002 4.338 4.340 0.000 0.000 0.210 59 L C 2.447 179.189 176.870 -0.212 0.000 1.076 59 L CA 2.727 57.472 54.840 -0.159 0.000 0.749 59 L CB -1.561 40.547 42.059 0.081 0.000 0.893 59 L HN 0.142 nan 8.230 nan 0.000 0.432 60 G N -1.564 107.176 108.800 -0.100 0.000 2.469 60 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 60 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 60 G C 1.565 176.391 174.900 -0.123 0.000 1.150 60 G CA 1.022 46.079 45.100 -0.071 0.000 0.763 60 G HN 0.513 nan 8.290 nan 0.000 0.561 61 S N 0.445 116.028 115.700 -0.195 0.000 2.356 61 S HA -0.134 4.336 4.470 0.000 0.000 0.223 61 S C 2.465 176.913 174.600 -0.253 0.000 1.032 61 S CA 1.358 59.435 58.200 -0.205 0.000 1.005 61 S CB -0.260 62.799 63.200 -0.235 0.000 0.867 61 S HN 0.354 nan 8.310 nan 0.000 0.449 62 Q N 0.628 120.158 119.800 -0.450 0.000 2.096 62 Q HA -0.091 4.249 4.340 0.000 0.000 0.204 62 Q C 2.603 178.490 176.000 -0.188 0.000 0.982 62 Q CA 1.159 56.720 55.803 -0.403 0.000 0.850 62 Q CB -1.217 27.107 28.738 -0.690 0.000 0.901 62 Q HN 0.571 nan 8.270 nan 0.000 0.422 63 C N 0.592 119.796 119.300 -0.161 0.000 2.432 63 C HA -0.125 4.335 4.460 0.000 0.000 0.277 63 C C 2.807 177.803 174.990 0.009 0.000 1.249 63 C CA 0.955 59.938 59.018 -0.058 0.000 1.725 63 C CB -0.879 26.837 27.740 -0.039 0.000 2.028 63 C HN 0.480 nan 8.230 nan 0.000 0.477 64 R N 0.784 121.272 120.500 -0.019 0.000 2.105 64 R HA -0.079 4.261 4.340 0.000 0.000 0.239 64 R C 1.771 178.067 176.300 -0.006 0.000 1.135 64 R CA 1.573 57.672 56.100 -0.002 0.000 0.967 64 R CB -0.951 29.340 30.300 -0.014 0.000 0.861 64 R HN 0.366 nan 8.270 nan 0.000 0.442 65 L N -0.275 120.935 121.223 -0.022 0.000 2.109 65 L HA -0.042 4.298 4.340 0.000 0.000 0.207 65 L C 2.148 179.017 176.870 -0.001 0.000 1.086 65 L CA 2.152 56.980 54.840 -0.020 0.000 0.760 65 L CB -0.947 41.089 42.059 -0.037 0.000 0.910 65 L HN 0.412 nan 8.230 nan 0.000 0.437 66 H N -0.414 118.617 119.070 -0.064 0.000 2.353 66 H HA -0.127 4.429 4.556 0.000 0.000 0.300 66 H C 2.023 177.326 175.328 -0.043 0.000 1.090 66 H CA 2.076 58.093 56.048 -0.052 0.000 1.327 66 H CB 0.245 29.972 29.762 -0.059 0.000 1.383 66 H HN 0.438 nan 8.280 nan 0.000 0.508 67 E N 0.046 120.254 120.200 0.013 0.000 2.106 67 E HA -0.115 4.235 4.350 0.000 0.000 0.192 67 E C 2.296 178.849 176.600 -0.078 0.000 0.984 67 E CA 0.922 57.300 56.400 -0.036 0.000 0.806 67 E CB 0.045 29.758 29.700 0.021 0.000 0.750 67 E HN 0.493 nan 8.360 nan 0.000 0.458 68 L N 0.350 121.537 121.223 -0.059 0.000 2.093 68 L HA -0.141 4.199 4.340 0.000 0.000 0.208 68 L C 2.653 179.476 176.870 -0.078 0.000 1.085 68 L CA 0.886 55.693 54.840 -0.055 0.000 0.755 68 L CB -0.124 41.913 42.059 -0.036 0.000 0.904 68 L HN 0.011 nan 8.230 nan 0.000 0.435 69 R N -0.139 120.295 120.500 -0.110 0.000 2.062 69 R HA -0.096 4.244 4.340 0.000 0.000 0.229 69 R C 1.652 177.858 176.300 -0.155 0.000 1.128 69 R CA 1.100 57.126 56.100 -0.124 0.000 0.960 69 R CB 0.180 30.398 30.300 -0.137 0.000 0.855 69 R HN 0.172 nan 8.270 nan 0.000 0.432 70 E N 0.310 120.362 120.200 -0.247 0.000 2.463 70 E HA 0.025 4.375 4.350 0.000 0.000 0.193 70 E C -0.345 176.170 176.600 -0.141 0.000 1.041 70 E CA 0.015 56.280 56.400 -0.224 0.000 0.879 70 E CB 0.614 30.088 29.700 -0.377 0.000 0.997 70 E HN 0.146 nan 8.360 nan 0.000 0.478 71 K N 1.326 121.658 120.400 -0.113 0.000 3.177 71 K HA -0.243 4.077 4.320 0.000 0.000 0.266 71 K C -0.143 176.418 176.600 -0.066 0.000 0.937 71 K CA 0.942 57.185 56.287 -0.074 0.000 0.702 71 K CB -0.975 31.491 32.500 -0.056 0.000 1.365 71 K HN 0.231 nan 8.250 nan 0.000 0.466 72 E N -0.186 119.972 120.200 -0.070 0.000 2.378 72 E HA 0.213 4.563 4.350 0.000 0.000 0.283 72 E C -1.116 175.473 176.600 -0.019 0.000 0.979 72 E CA -1.002 55.371 56.400 -0.045 0.000 0.795 72 E CB 1.264 30.947 29.700 -0.028 0.000 1.221 72 E HN 0.250 nan 8.360 nan 0.000 0.428 73 R N 4.150 124.618 120.500 -0.053 0.000 2.522 73 R HA 0.166 4.506 4.340 0.000 0.000 0.284 73 R C 0.008 176.311 176.300 0.006 0.000 1.032 73 R CA -0.052 55.999 56.100 -0.081 0.000 1.049 73 R CB 0.335 30.507 30.300 -0.213 0.000 0.956 73 R HN 0.599 nan 8.270 nan 0.000 0.422 74 I N 3.713 124.309 120.570 0.044 0.000 2.692 74 I HA -0.028 4.142 4.170 0.000 0.000 0.284 74 I C 0.194 176.298 176.117 -0.020 0.000 1.159 74 I CA 0.292 61.600 61.300 0.013 0.000 1.423 74 I CB 0.879 38.833 38.000 -0.077 0.000 1.380 74 I HN 0.859 nan 8.210 nan 0.000 0.580 75 S N 5.417 121.097 115.700 -0.035 0.000 2.592 75 S HA 0.165 4.635 4.470 0.000 0.000 0.271 75 S C 0.990 175.604 174.600 0.022 0.000 1.326 75 S CA -0.874 57.334 58.200 0.013 0.000 1.024 75 S CB 1.726 64.939 63.200 0.020 0.000 0.921 75 S HN 0.519 nan 8.310 nan 0.000 0.527 76 V N 2.420 122.395 119.914 0.101 0.000 2.490 76 V HA -0.145 3.975 4.120 0.000 0.000 0.250 76 V C 2.897 179.061 176.094 0.118 0.000 1.061 76 V CA 2.138 64.531 62.300 0.155 0.000 1.064 76 V CB -1.854 30.121 31.823 0.254 0.000 0.670 76 V HN 1.018 nan 8.190 nan 0.000 0.461 77 A N 0.267 123.161 122.820 0.123 0.000 1.877 77 A HA -0.109 4.211 4.320 0.000 0.000 0.216 77 A C 2.432 179.875 177.584 -0.235 0.000 1.186 77 A CA 2.150 54.137 52.037 -0.083 0.000 0.620 77 A CB -0.770 18.271 19.000 0.069 0.000 0.822 77 A HN 0.562 nan 8.150 nan 0.000 0.443 78 A N -0.361 122.375 122.820 -0.140 0.000 1.929 78 A HA 0.254 4.574 4.320 0.000 0.000 0.216 78 A C 2.488 179.960 177.584 -0.186 0.000 1.176 78 A CA 1.838 53.768 52.037 -0.178 0.000 0.628 78 A CB -0.955 17.915 19.000 -0.216 0.000 0.816 78 A HN 1.024 nan 8.150 nan 0.000 0.444 79 A N 0.481 123.210 122.820 -0.152 0.000 1.902 79 A HA -0.120 4.200 4.320 0.000 0.000 0.217 79 A C 2.542 180.066 177.584 -0.100 0.000 1.181 79 A CA 2.449 54.418 52.037 -0.113 0.000 0.623 79 A CB -0.968 18.004 19.000 -0.047 0.000 0.818 79 A HN 0.978 nan 8.150 nan 0.000 0.443 80 S N -0.358 115.252 115.700 -0.149 0.000 2.368 80 S HA -0.159 4.311 4.470 0.000 0.000 0.224 80 S C 1.925 176.406 174.600 -0.199 0.000 1.029 80 S CA 1.555 59.645 58.200 -0.185 0.000 0.988 80 S CB -0.338 62.646 63.200 -0.360 0.000 0.838 80 S HN 0.555 nan 8.310 nan 0.000 0.462 81 K N 0.820 121.074 120.400 -0.243 0.000 2.211 81 K HA 0.151 4.471 4.320 0.000 0.000 0.203 81 K C 1.963 178.514 176.600 -0.082 0.000 1.050 81 K CA 1.114 57.295 56.287 -0.177 0.000 0.945 81 K CB -0.304 32.088 32.500 -0.179 0.000 0.732 81 K HN 0.475 nan 8.250 nan 0.000 0.451 82 I N 0.537 121.072 120.570 -0.058 0.000 2.252 82 I HA -0.269 3.901 4.170 0.000 0.000 0.245 82 I C 2.125 178.326 176.117 0.139 0.000 1.102 82 I CA 0.635 61.952 61.300 0.028 0.000 1.385 82 I CB -0.160 37.822 38.000 -0.030 0.000 1.064 82 I HN 0.213 nan 8.210 nan 0.000 0.414 83 L N 0.288 121.575 121.223 0.106 0.000 2.056 83 L HA -0.183 4.157 4.340 0.000 0.000 0.207 83 L C 2.694 179.580 176.870 0.026 0.000 1.078 83 L CA 2.014 56.942 54.840 0.147 0.000 0.749 83 L CB -0.692 41.427 42.059 0.100 0.000 0.901 83 L HN 0.204 nan 8.230 nan 0.000 0.433 84 S N -0.486 115.199 115.700 -0.026 0.000 2.356 84 S HA -0.244 4.226 4.470 0.000 0.000 0.223 84 S C 1.841 176.433 174.600 -0.013 0.000 1.032 84 S CA 1.998 60.165 58.200 -0.054 0.000 1.005 84 S CB -0.626 62.513 63.200 -0.101 0.000 0.867 84 S HN 0.709 nan 8.310 nan 0.000 0.449 85 N N 0.957 119.655 118.700 -0.004 0.000 2.244 85 N HA -0.030 4.710 4.740 0.000 0.000 0.183 85 N C 1.870 177.405 175.510 0.041 0.000 1.016 85 N CA 0.992 54.059 53.050 0.029 0.000 0.866 85 N CB -0.201 38.296 38.487 0.016 0.000 0.980 85 N HN 0.314 nan 8.380 nan 0.000 0.430 86 L N 1.442 122.667 121.223 0.004 0.000 1.976 86 L HA -0.097 4.243 4.340 0.000 0.000 0.209 86 L C 2.052 178.816 176.870 -0.176 0.000 1.071 86 L CA 1.609 56.366 54.840 -0.139 0.000 0.746 86 L CB -0.976 40.903 42.059 -0.300 0.000 0.890 86 L HN -0.006 nan 8.230 nan 0.000 0.432 87 V N -0.247 119.549 119.914 -0.197 0.000 2.380 87 V HA -0.354 3.766 4.120 0.000 0.000 0.251 87 V C 2.422 178.504 176.094 -0.021 0.000 1.063 87 V CA 2.173 64.373 62.300 -0.166 0.000 1.055 87 V CB -0.814 30.918 31.823 -0.151 0.000 0.657 87 V HN 0.605 nan 8.190 nan 0.000 0.455 88 Y N 0.038 120.277 120.300 -0.100 0.000 2.352 88 Y HA -0.174 4.376 4.550 0.000 0.000 0.292 88 Y C 2.577 178.420 175.900 -0.094 0.000 1.136 88 Y CA 1.274 59.327 58.100 -0.079 0.000 1.227 88 Y CB 0.093 38.510 38.460 -0.072 0.000 0.991 88 Y HN 0.228 nan 8.280 nan 0.000 0.545 89 Q N -0.814 118.915 119.800 -0.118 0.000 2.291 89 Q HA -0.170 4.170 4.340 0.000 0.000 0.205 89 Q C 0.949 176.696 176.000 -0.421 0.000 0.970 89 Q CA 1.405 57.038 55.803 -0.283 0.000 0.876 89 Q CB -0.311 28.231 28.738 -0.326 0.000 0.935 89 Q HN 0.678 nan 8.270 nan 0.000 0.455 90 Y N 0.141 120.286 120.300 -0.258 0.000 2.457 90 Y HA 0.164 4.714 4.550 0.000 0.000 0.263 90 Y C 0.635 176.407 175.900 -0.213 0.000 1.164 90 Y CA -0.393 57.575 58.100 -0.219 0.000 1.274 90 Y CB 0.391 38.715 38.460 -0.226 0.000 1.097 90 Y HN -0.162 nan 8.280 nan 0.000 0.523 91 K N 0.659 120.954 120.400 -0.175 0.000 2.473 91 K HA 0.120 4.440 4.320 0.000 0.000 0.277 91 K C 1.159 177.677 176.600 -0.137 0.000 1.052 91 K CA 1.407 57.580 56.287 -0.191 0.000 1.114 91 K CB -0.226 32.046 32.500 -0.381 0.000 0.869 91 K HN 0.565 nan 8.250 nan 0.000 0.481 92 G N 2.542 111.298 108.800 -0.073 0.000 2.279 92 G HA2 -0.330 3.631 3.960 0.000 0.000 0.223 92 G HA3 -0.330 3.631 3.960 0.000 0.000 0.223 92 G C 0.879 175.764 174.900 -0.024 0.000 1.015 92 G CA 0.306 45.374 45.100 -0.052 0.000 0.621 92 G HN 0.747 nan 8.290 nan 0.000 0.506 93 A N 0.192 123.012 122.820 -0.001 0.000 2.067 93 A HA 0.488 4.808 4.320 0.000 0.000 0.219 93 A C 2.664 180.256 177.584 0.012 0.000 1.158 93 A CA 2.557 54.612 52.037 0.030 0.000 0.661 93 A CB -0.515 18.559 19.000 0.123 0.000 0.801 93 A HN 2.565 nan 8.150 nan 0.000 0.452 94 G N -2.116 106.683 108.800 -0.003 0.000 2.175 94 G HA2 -0.133 3.827 3.960 0.000 0.000 0.182 94 G HA3 -0.133 3.827 3.960 0.000 0.000 0.182 94 G C 0.085 174.971 174.900 -0.023 0.000 1.003 94 G CA -0.076 45.016 45.100 -0.013 0.000 0.666 94 G HN 0.343 nan 8.290 nan 0.000 0.506 95 L N 1.143 122.345 121.223 -0.036 0.000 2.483 95 L HA 0.484 4.824 4.340 0.000 0.000 0.275 95 L C 0.851 177.706 176.870 -0.025 0.000 1.220 95 L CA 0.667 55.478 54.840 -0.048 0.000 0.833 95 L CB 1.291 43.289 42.059 -0.101 0.000 1.102 95 L HN 0.227 nan 8.230 nan 0.000 0.490 96 S N 4.916 120.610 115.700 -0.009 0.000 2.746 96 S HA 0.709 5.179 4.470 0.000 0.000 0.273 96 S C -0.731 173.877 174.600 0.013 0.000 1.172 96 S CA -0.780 57.421 58.200 0.001 0.000 1.116 96 S CB 0.350 63.550 63.200 0.001 0.000 1.057 96 S HN 0.532 nan 8.310 nan 0.000 0.483 97 M N 2.925 122.530 119.600 0.008 0.000 2.325 97 M HA 0.617 5.097 4.480 0.000 0.000 0.285 97 M C -0.550 175.749 176.300 -0.003 0.000 1.119 97 M CA -0.878 54.430 55.300 0.013 0.000 0.959 97 M CB 1.554 34.166 32.600 0.020 0.000 1.737 97 M HN 0.521 nan 8.290 nan 0.000 0.486 98 G N 1.213 110.033 108.800 0.032 0.000 2.675 98 G HA2 0.628 4.588 3.960 0.000 0.000 0.297 98 G HA3 0.628 4.588 3.960 0.000 0.000 0.297 98 G C -1.389 173.550 174.900 0.066 0.000 1.399 98 G CA -0.386 44.763 45.100 0.081 0.000 0.981 98 G HN 0.792 nan 8.290 nan 0.000 0.519 99 T N 1.289 115.814 114.554 -0.048 0.000 2.903 99 T HA 0.643 4.993 4.350 0.000 0.000 0.299 99 T C -0.819 173.875 174.700 -0.010 0.000 1.093 99 T CA -0.571 61.525 62.100 -0.006 0.000 1.002 99 T CB 1.484 70.340 68.868 -0.019 0.000 1.127 99 T HN 0.283 nan 8.240 nan 0.000 0.488 100 M N 4.261 123.890 119.600 0.049 0.000 2.114 100 M HA 0.534 5.014 4.480 0.000 0.000 0.332 100 M C -0.826 175.516 176.300 0.070 0.000 1.014 100 M CA -0.571 54.775 55.300 0.077 0.000 0.956 100 M CB 1.218 33.895 32.600 0.128 0.000 1.551 100 M HN 0.381 nan 8.290 nan 0.000 0.427 101 I N 3.445 124.076 120.570 0.101 0.000 2.304 101 I HA 0.296 4.466 4.170 0.000 0.000 0.291 101 I C -0.680 175.534 176.117 0.162 0.000 1.018 101 I CA -0.398 60.969 61.300 0.112 0.000 1.260 101 I CB 0.342 38.409 38.000 0.111 0.000 1.390 101 I HN 0.636 nan 8.210 nan 0.000 0.475 102 C N 5.066 124.443 119.300 0.128 0.000 2.379 102 C HA 0.937 5.397 4.460 0.000 0.000 0.323 102 C C 0.711 175.812 174.990 0.185 0.000 1.262 102 C CA -0.484 58.624 59.018 0.151 0.000 1.581 102 C CB 0.831 28.640 27.740 0.116 0.000 2.221 102 C HN 1.000 nan 8.230 nan 0.000 0.497 103 G N 0.831 109.758 108.800 0.211 0.000 2.684 103 G HA2 0.625 4.585 3.960 0.000 0.000 0.290 103 G HA3 0.625 4.585 3.960 0.000 0.000 0.290 103 G C -2.299 172.775 174.900 0.292 0.000 1.425 103 G CA -0.196 45.062 45.100 0.262 0.000 0.822 103 G HN 0.513 nan 8.290 nan 0.000 0.482 104 Y N 1.398 121.803 120.300 0.176 0.000 2.475 104 Y HA 0.464 5.014 4.550 0.000 0.000 0.343 104 Y C 0.953 176.924 175.900 0.118 0.000 1.068 104 Y CA -0.666 57.519 58.100 0.142 0.000 1.307 104 Y CB 1.132 39.671 38.460 0.131 0.000 1.097 104 Y HN 0.803 nan 8.280 nan 0.000 0.530 105 T N -0.913 113.883 114.554 0.404 0.000 3.587 105 T HA 0.152 4.502 4.350 0.000 0.000 0.221 105 T C 0.938 175.777 174.700 0.232 0.000 0.921 105 T CA 1.038 63.273 62.100 0.226 0.000 1.426 105 T CB 0.019 68.963 68.868 0.126 0.000 1.340 105 T HN 0.471 nan 8.240 nan 0.000 0.423 106 E N 1.044 121.310 120.200 0.109 0.000 4.947 106 E HA -0.280 4.070 4.350 0.000 0.000 0.186 106 E C 1.101 177.753 176.600 0.087 0.000 1.005 106 E CA 1.435 57.895 56.400 0.099 0.000 1.475 106 E CB -2.013 27.753 29.700 0.111 0.000 1.754 106 E HN 1.211 nan 8.360 nan 0.000 0.341 107 G N 0.204 109.089 108.800 0.141 0.000 2.632 107 G HA2 -0.216 3.744 3.960 0.000 0.000 0.224 107 G HA3 -0.216 3.744 3.960 0.000 0.000 0.224 107 G C -2.714 171.978 174.900 -0.345 0.000 1.341 107 G CA -0.424 44.684 45.100 0.013 0.000 0.880 107 G HN 0.092 nan 8.290 nan 0.000 0.566 108 P HA 0.429 nan 4.420 nan 0.000 0.271 108 P C -0.283 176.951 177.300 -0.110 0.000 1.233 108 P CA 0.557 63.346 63.100 -0.518 0.000 0.764 108 P CB 1.075 32.523 31.700 -0.420 0.000 0.825 109 T N 4.339 118.886 114.554 -0.012 0.000 2.916 109 T HA 0.626 4.976 4.350 0.000 0.000 0.298 109 T C -0.321 174.414 174.700 0.058 0.000 1.031 109 T CA -0.358 61.752 62.100 0.018 0.000 0.993 109 T CB 0.874 69.770 68.868 0.047 0.000 1.045 109 T HN 0.143 nan 8.240 nan 0.000 0.454 110 I N 2.510 123.081 120.570 0.002 0.000 2.533 110 I HA 0.451 4.621 4.170 0.000 0.000 0.290 110 I C -1.493 174.629 176.117 0.008 0.000 1.056 110 I CA -0.965 60.398 61.300 0.105 0.000 1.057 110 I CB 1.965 40.103 38.000 0.230 0.000 1.240 110 I HN 0.581 nan 8.210 nan 0.000 0.423 111 Y N 5.040 125.438 120.300 0.162 0.000 2.331 111 Y HA 0.333 4.883 4.550 0.000 0.000 0.334 111 Y C -0.480 175.397 175.900 -0.039 0.000 0.960 111 Y CA -0.662 57.492 58.100 0.091 0.000 1.130 111 Y CB 1.698 40.181 38.460 0.039 0.000 1.164 111 Y HN 0.417 nan 8.280 nan 0.000 0.458 112 Y N 3.905 124.080 120.300 -0.209 0.000 2.336 112 Y HA 0.629 5.179 4.550 0.000 0.000 0.335 112 Y C -1.257 174.540 175.900 -0.172 0.000 1.046 112 Y CA -0.969 56.848 58.100 -0.471 0.000 1.198 112 Y CB 0.642 38.364 38.460 -1.230 0.000 1.182 112 Y HN 0.338 nan 8.280 nan 0.000 0.502 113 V N 7.307 126.742 119.914 -0.798 0.000 2.577 113 V HA 0.339 4.459 4.120 0.000 0.000 0.303 113 V C -1.096 174.577 176.094 -0.702 0.000 1.042 113 V CA -0.754 61.172 62.300 -0.623 0.000 0.872 113 V CB 1.742 33.409 31.823 -0.260 0.000 0.998 113 V HN 0.864 nan 8.190 nan 0.000 0.423 114 D N 2.134 122.183 120.400 -0.584 0.000 2.477 114 D HA 0.336 4.976 4.640 0.000 0.000 0.234 114 D C 0.873 177.090 176.300 -0.138 0.000 1.048 114 D CA -0.260 53.556 54.000 -0.307 0.000 0.959 114 D CB 1.661 42.359 40.800 -0.171 0.000 1.408 114 D HN 0.371 nan 8.370 nan 0.000 0.496 115 S N -0.747 114.910 115.700 -0.072 0.000 2.653 115 S HA -0.100 4.370 4.470 0.000 0.000 0.233 115 S C 0.551 175.142 174.600 -0.014 0.000 0.970 115 S CA 0.345 58.517 58.200 -0.047 0.000 0.947 115 S CB -0.357 62.820 63.200 -0.039 0.000 0.771 115 S HN 0.428 nan 8.310 nan 0.000 0.538 116 D N 1.405 121.809 120.400 0.005 0.000 2.271 116 D HA 0.236 4.876 4.640 0.000 0.000 0.206 116 D C 1.618 177.979 176.300 0.102 0.000 0.967 116 D CA 1.163 55.190 54.000 0.044 0.000 0.867 116 D CB 0.024 40.858 40.800 0.057 0.000 0.960 116 D HN 0.597 nan 8.370 nan 0.000 0.509 117 G N -0.384 108.467 108.800 0.083 0.000 2.192 117 G HA2 -0.202 3.758 3.960 0.000 0.000 0.193 117 G HA3 -0.202 3.758 3.960 0.000 0.000 0.193 117 G C 0.412 175.320 174.900 0.015 0.000 0.999 117 G CA 0.049 45.237 45.100 0.147 0.000 0.659 117 G HN 0.231 nan 8.290 nan 0.000 0.503 118 T N 0.874 115.423 114.554 -0.008 0.000 2.870 118 T HA 0.510 4.860 4.350 0.000 0.000 0.300 118 T C 0.307 174.952 174.700 -0.093 0.000 0.989 118 T CA 0.471 62.563 62.100 -0.014 0.000 1.139 118 T CB 1.268 70.171 68.868 0.058 0.000 0.920 118 T HN 0.554 nan 8.240 nan 0.000 0.537 119 R N 3.423 123.910 120.500 -0.022 0.000 2.518 119 R HA 0.551 4.891 4.340 0.000 0.000 0.296 119 R C -1.813 174.577 176.300 0.150 0.000 1.080 119 R CA -0.528 55.571 56.100 -0.002 0.000 0.922 119 R CB 0.597 30.867 30.300 -0.050 0.000 1.184 119 R HN 0.559 nan 8.270 nan 0.000 0.445 120 L N 3.701 125.066 121.223 0.237 0.000 2.410 120 L HA 0.518 4.858 4.340 0.000 0.000 0.270 120 L C -0.614 176.467 176.870 0.351 0.000 0.983 120 L CA -0.939 54.091 54.840 0.316 0.000 0.822 120 L CB 2.370 44.642 42.059 0.356 0.000 1.285 120 L HN 0.527 nan 8.230 nan 0.000 0.409 121 K N 1.369 121.904 120.400 0.226 0.000 2.143 121 K HA 0.774 5.094 4.320 0.000 0.000 0.272 121 K C -0.283 176.423 176.600 0.178 0.000 1.001 121 K CA -0.222 56.019 56.287 -0.076 0.000 0.915 121 K CB 1.590 33.909 32.500 -0.302 0.000 1.047 121 K HN 0.765 nan 8.250 nan 0.000 0.458 122 G N 1.598 110.511 108.800 0.189 0.000 2.608 122 G HA2 0.131 4.091 3.960 0.000 0.000 0.291 122 G HA3 0.131 4.091 3.960 0.000 0.000 0.291 122 G C -0.798 174.039 174.900 -0.105 0.000 1.425 122 G CA -0.554 44.508 45.100 -0.063 0.000 0.787 122 G HN 0.622 nan 8.290 nan 0.000 0.484 123 D N -0.896 119.384 120.400 -0.200 0.000 2.324 123 D HA 0.160 4.800 4.640 0.000 0.000 0.212 123 D C 0.646 176.889 176.300 -0.094 0.000 0.984 123 D CA 0.977 54.950 54.000 -0.046 0.000 0.885 123 D CB 1.174 41.980 40.800 0.012 0.000 0.996 123 D HN 0.231 nan 8.370 nan 0.000 0.505 124 I N 0.189 120.558 120.570 -0.335 0.000 2.533 124 I HA 0.340 4.510 4.170 0.000 0.000 0.290 124 I C -1.297 174.581 176.117 -0.397 0.000 1.056 124 I CA -0.662 60.503 61.300 -0.226 0.000 1.057 124 I CB 2.311 40.163 38.000 -0.247 0.000 1.240 124 I HN -0.301 nan 8.210 nan 0.000 0.423 125 F N 4.256 124.265 119.950 0.099 0.000 2.588 125 F HA 0.461 4.988 4.527 0.000 0.000 0.314 125 F C -0.624 175.106 175.800 -0.117 0.000 1.134 125 F CA -0.583 57.450 58.000 0.055 0.000 0.961 125 F CB 1.961 41.002 39.000 0.068 0.000 1.239 125 F HN 0.313 nan 8.300 nan 0.000 0.448 126 C N 3.432 122.648 119.300 -0.140 0.000 2.396 126 C HA 0.848 5.308 4.460 0.000 0.000 0.321 126 C C -0.632 174.265 174.990 -0.156 0.000 1.233 126 C CA -0.914 57.855 59.018 -0.415 0.000 1.440 126 C CB 1.202 28.202 27.740 -1.233 0.000 2.110 126 C HN 0.540 nan 8.230 nan 0.000 0.473 127 V N 3.135 123.023 119.914 -0.043 0.000 2.709 127 V HA 1.013 5.133 4.120 0.000 0.000 0.308 127 V C 0.309 176.427 176.094 0.041 0.000 1.062 127 V CA 0.431 62.748 62.300 0.028 0.000 0.901 127 V CB 1.482 33.365 31.823 0.101 0.000 1.003 127 V HN 1.375 nan 8.190 nan 0.000 0.425 128 G N 2.793 111.626 108.800 0.056 0.000 2.347 128 G HA2 0.162 4.122 3.960 0.000 0.000 0.477 128 G HA3 0.162 4.122 3.960 0.000 0.000 0.477 128 G C 0.431 175.380 174.900 0.082 0.000 1.349 128 G CA 0.055 45.196 45.100 0.068 0.000 1.000 128 G HN 1.229 nan 8.290 nan 0.000 0.605 129 S N -1.271 114.496 115.700 0.112 0.000 2.474 129 S HA 0.179 4.649 4.470 0.000 0.000 0.235 129 S C 1.994 176.702 174.600 0.180 0.000 0.997 129 S CA 1.891 60.181 58.200 0.152 0.000 0.949 129 S CB 0.171 63.512 63.200 0.234 0.000 0.766 129 S HN 2.001 nan 8.310 nan 0.000 0.517 130 G N 1.367 110.276 108.800 0.182 0.000 3.233 130 G HA2 0.175 4.135 3.960 0.000 0.000 0.234 130 G HA3 0.175 4.135 3.960 0.000 0.000 0.234 130 G C 1.239 176.244 174.900 0.176 0.000 1.137 130 G CA 0.167 45.437 45.100 0.282 0.000 0.763 130 G HN 0.694 nan 8.290 nan 0.000 0.549 131 Q N 1.032 120.867 119.800 0.057 0.000 2.014 131 Q HA -0.244 4.096 4.340 0.000 0.000 0.207 131 Q C 2.295 178.283 176.000 -0.020 0.000 0.993 131 Q CA 2.492 58.277 55.803 -0.029 0.000 0.850 131 Q CB -1.477 27.259 28.738 -0.003 0.000 0.916 131 Q HN 0.310 nan 8.270 nan 0.000 0.417 132 T N -1.573 112.947 114.554 -0.056 0.000 2.778 132 T HA -0.175 4.175 4.350 0.000 0.000 0.269 132 T C 1.440 176.056 174.700 -0.140 0.000 1.050 132 T CA 1.398 63.444 62.100 -0.090 0.000 1.137 132 T CB -0.501 68.172 68.868 -0.324 0.000 0.860 132 T HN 0.324 nan 8.240 nan 0.000 0.468 133 F N 2.315 122.319 119.950 0.091 0.000 2.128 133 F HA 0.353 4.880 4.527 0.000 0.000 0.295 133 F C 3.005 178.842 175.800 0.062 0.000 1.100 133 F CA 0.227 58.272 58.000 0.076 0.000 1.260 133 F CB -1.260 37.780 39.000 0.067 0.000 1.009 133 F HN 0.267 nan 8.300 nan 0.000 0.476 134 A N -0.863 122.065 122.820 0.180 0.000 1.933 134 A HA -0.220 4.100 4.320 0.000 0.000 0.218 134 A C 2.104 179.708 177.584 0.033 0.000 1.175 134 A CA 1.408 53.481 52.037 0.060 0.000 0.628 134 A CB -1.472 17.504 19.000 -0.041 0.000 0.814 134 A HN 0.474 nan 8.150 nan 0.000 0.444 135 Y N -0.106 120.213 120.300 0.030 0.000 2.181 135 Y HA -0.171 4.379 4.550 0.000 0.000 0.288 135 Y C 2.797 178.689 175.900 -0.013 0.000 1.146 135 Y CA 0.651 58.743 58.100 -0.013 0.000 1.164 135 Y CB -0.437 37.998 38.460 -0.043 0.000 0.982 135 Y HN 0.410 nan 8.280 nan 0.000 0.515 136 G N -0.475 108.432 108.800 0.178 0.000 2.446 136 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 136 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 136 G C 1.706 176.654 174.900 0.080 0.000 1.168 136 G CA 1.463 46.629 45.100 0.111 0.000 0.771 136 G HN 0.259 nan 8.290 nan 0.000 0.551 137 V N 0.461 120.424 119.914 0.080 0.000 2.261 137 V HA -0.121 3.999 4.120 0.000 0.000 0.246 137 V C 2.823 178.926 176.094 0.015 0.000 1.047 137 V CA 1.468 63.791 62.300 0.038 0.000 1.015 137 V CB -0.547 31.296 31.823 0.033 0.000 0.642 137 V HN 0.242 nan 8.190 nan 0.000 0.446 138 L N 0.282 121.514 121.223 0.016 0.000 1.970 138 L HA -0.202 4.138 4.340 0.000 0.000 0.212 138 L C 2.253 179.125 176.870 0.003 0.000 1.071 138 L CA 2.059 56.882 54.840 -0.028 0.000 0.751 138 L CB -1.197 40.840 42.059 -0.037 0.000 0.889 138 L HN 0.352 nan 8.230 nan 0.000 0.432 139 D N -1.080 119.341 120.400 0.035 0.000 2.271 139 D HA -0.141 4.499 4.640 0.000 0.000 0.207 139 D C 2.038 178.354 176.300 0.027 0.000 0.983 139 D CA 1.471 55.484 54.000 0.021 0.000 0.878 139 D CB -0.009 40.796 40.800 0.009 0.000 0.920 139 D HN 0.505 nan 8.370 nan 0.000 0.479 140 S N -1.260 114.453 115.700 0.021 0.000 2.539 140 S HA 0.128 4.598 4.470 0.000 0.000 0.221 140 S C 0.973 175.576 174.600 0.005 0.000 0.987 140 S CA -0.395 57.813 58.200 0.013 0.000 0.929 140 S CB 0.294 63.498 63.200 0.005 0.000 0.832 140 S HN 0.003 nan 8.310 nan 0.000 0.492 141 N N -0.258 118.444 118.700 0.002 0.000 2.118 141 N HA 0.239 4.979 4.740 0.000 0.000 0.226 141 N C -0.800 174.677 175.510 -0.055 0.000 1.305 141 N CA -0.422 52.612 53.050 -0.027 0.000 0.890 141 N CB 0.354 38.819 38.487 -0.035 0.000 1.118 141 N HN 0.500 nan 8.380 nan 0.000 0.511 142 Y N 1.831 122.036 120.300 -0.157 0.000 2.377 142 Y HA 0.444 4.994 4.550 0.000 0.000 0.330 142 Y C -0.615 175.229 175.900 -0.093 0.000 1.108 142 Y CA 0.045 58.018 58.100 -0.212 0.000 1.308 142 Y CB 0.421 38.724 38.460 -0.262 0.000 1.216 142 Y HN -0.257 nan 8.280 nan 0.000 0.518 143 K N 6.048 125.925 120.400 -0.872 0.000 2.498 143 K HA 0.078 4.398 4.320 0.000 0.000 0.254 143 K C -0.344 175.825 176.600 -0.717 0.000 0.933 143 K CA -0.691 55.263 56.287 -0.556 0.000 0.806 143 K CB 0.665 33.032 32.500 -0.222 0.000 1.301 143 K HN 0.833 nan 8.250 nan 0.000 0.432 144 W N 3.575 124.604 121.300 -0.453 0.000 2.465 144 W HA -0.092 4.568 4.660 0.000 0.000 0.268 144 W C -0.485 176.029 176.519 -0.008 0.000 1.242 144 W CA 1.424 58.676 57.345 -0.155 0.000 1.248 144 W CB 0.468 29.937 29.460 0.015 0.000 1.118 144 W HN 0.602 nan 8.180 nan 0.000 0.587 145 D N 1.591 121.999 120.400 0.013 0.000 2.328 145 D HA -0.008 4.632 4.640 0.000 0.000 0.226 145 D C 0.489 176.783 176.300 -0.009 0.000 1.066 145 D CA 0.169 54.182 54.000 0.023 0.000 0.861 145 D CB 0.223 41.066 40.800 0.071 0.000 0.912 145 D HN 0.019 nan 8.370 nan 0.000 0.521 146 L N 1.806 123.001 121.223 -0.047 0.000 2.506 146 L HA -0.056 4.284 4.340 0.000 0.000 0.281 146 L C 1.265 178.203 176.870 0.114 0.000 1.228 146 L CA 0.158 54.979 54.840 -0.031 0.000 0.850 146 L CB 0.391 42.344 42.059 -0.176 0.000 1.110 146 L HN -0.061 nan 8.230 nan 0.000 0.496 147 S N 1.432 117.164 115.700 0.054 0.000 2.603 147 S HA 0.258 4.728 4.470 0.000 0.000 0.268 147 S C 1.266 175.948 174.600 0.136 0.000 1.317 147 S CA -0.836 57.421 58.200 0.095 0.000 1.012 147 S CB 1.047 64.262 63.200 0.024 0.000 0.926 147 S HN 0.323 nan 8.310 nan 0.000 0.539 148 V N 1.369 121.387 119.914 0.174 0.000 2.392 148 V HA -0.176 3.944 4.120 0.000 0.000 0.249 148 V C 2.791 178.818 176.094 -0.111 0.000 1.059 148 V CA 2.354 64.699 62.300 0.075 0.000 1.051 148 V CB -1.094 30.719 31.823 -0.018 0.000 0.658 148 V HN 1.049 nan 8.190 nan 0.000 0.455 149 E N -0.128 120.030 120.200 -0.070 0.000 2.072 149 E HA -0.251 4.099 4.350 0.000 0.000 0.191 149 E C 1.807 178.360 176.600 -0.078 0.000 0.985 149 E CA 1.568 57.913 56.400 -0.093 0.000 0.801 149 E CB -0.033 29.631 29.700 -0.060 0.000 0.750 149 E HN 0.599 nan 8.360 nan 0.000 0.452 150 D N 0.191 120.550 120.400 -0.067 0.000 2.123 150 D HA -0.063 4.577 4.640 0.000 0.000 0.200 150 D C 1.801 178.070 176.300 -0.053 0.000 0.976 150 D CA 1.263 55.232 54.000 -0.051 0.000 0.831 150 D CB -0.320 40.441 40.800 -0.065 0.000 0.974 150 D HN 0.260 nan 8.370 nan 0.000 0.469 151 A N 0.758 123.477 122.820 -0.169 0.000 1.883 151 A HA -0.151 4.169 4.320 0.000 0.000 0.217 151 A C 2.358 179.896 177.584 -0.077 0.000 1.186 151 A CA 1.009 52.898 52.037 -0.247 0.000 0.624 151 A CB -0.880 17.547 19.000 -0.954 0.000 0.822 151 A HN 0.212 nan 8.150 nan 0.000 0.444 152 L N -2.278 118.848 121.223 -0.161 0.000 2.012 152 L HA -0.234 4.106 4.340 0.000 0.000 0.210 152 L C 2.615 179.461 176.870 -0.040 0.000 1.073 152 L CA 2.060 56.822 54.840 -0.129 0.000 0.748 152 L CB -0.607 41.314 42.059 -0.231 0.000 0.891 152 L HN 0.624 nan 8.230 nan 0.000 0.431 153 Y N 0.122 120.350 120.300 -0.120 0.000 2.200 153 Y HA -0.289 4.261 4.550 0.000 0.000 0.290 153 Y C 2.373 178.240 175.900 -0.054 0.000 1.137 153 Y CA 1.480 59.520 58.100 -0.100 0.000 1.163 153 Y CB -0.048 38.349 38.460 -0.106 0.000 0.988 153 Y HN 0.060 nan 8.280 nan 0.000 0.518 154 L N 0.408 121.657 121.223 0.043 0.000 2.042 154 L HA -0.078 4.262 4.340 0.000 0.000 0.210 154 L C 2.377 179.235 176.870 -0.021 0.000 1.076 154 L CA 2.391 57.220 54.840 -0.018 0.000 0.749 154 L CB -1.372 40.656 42.059 -0.051 0.000 0.893 154 L HN 0.303 nan 8.230 nan 0.000 0.432 155 G N -0.851 108.015 108.800 0.109 0.000 2.421 155 G HA2 -0.311 3.649 3.960 0.000 0.000 0.216 155 G HA3 -0.311 3.649 3.960 0.000 0.000 0.216 155 G C 1.694 176.593 174.900 -0.002 0.000 1.171 155 G CA 0.769 45.963 45.100 0.156 0.000 0.775 155 G HN 0.439 nan 8.290 nan 0.000 0.543 156 K N 0.338 120.675 120.400 -0.104 0.000 2.103 156 K HA -0.139 4.181 4.320 0.000 0.000 0.207 156 K C 2.553 179.018 176.600 -0.225 0.000 1.048 156 K CA 1.326 57.514 56.287 -0.166 0.000 0.930 156 K CB -0.090 32.244 32.500 -0.278 0.000 0.716 156 K HN 0.178 nan 8.250 nan 0.000 0.444 157 R N 0.560 120.843 120.500 -0.361 0.000 2.090 157 R HA 0.050 4.390 4.340 0.000 0.000 0.228 157 R C 2.046 178.291 176.300 -0.092 0.000 1.110 157 R CA 1.724 57.640 56.100 -0.307 0.000 0.973 157 R CB -0.456 29.585 30.300 -0.433 0.000 0.869 157 R HN 0.069 nan 8.270 nan 0.000 0.440 158 S N 0.293 115.963 115.700 -0.052 0.000 2.399 158 S HA -0.030 4.440 4.470 0.000 0.000 0.231 158 S C 1.625 176.254 174.600 0.049 0.000 1.022 158 S CA 1.008 59.219 58.200 0.019 0.000 0.983 158 S CB -0.146 63.070 63.200 0.027 0.000 0.803 158 S HN 0.213 nan 8.310 nan 0.000 0.480 159 I N 1.025 121.613 120.570 0.030 0.000 2.406 159 I HA -0.022 4.148 4.170 0.000 0.000 0.249 159 I C 2.167 178.315 176.117 0.050 0.000 1.122 159 I CA 0.730 62.058 61.300 0.046 0.000 1.431 159 I CB -1.240 36.785 38.000 0.042 0.000 1.087 159 I HN 0.277 nan 8.210 nan 0.000 0.424 160 L N 1.620 122.866 121.223 0.037 0.000 2.042 160 L HA -0.149 4.191 4.340 0.000 0.000 0.210 160 L C 2.582 179.534 176.870 0.137 0.000 1.076 160 L CA 2.157 57.035 54.840 0.063 0.000 0.749 160 L CB -0.776 41.319 42.059 0.060 0.000 0.893 160 L HN 0.182 nan 8.230 nan 0.000 0.432 161 A N -0.452 122.475 122.820 0.179 0.000 1.858 161 A HA -0.130 4.190 4.320 0.000 0.000 0.216 161 A C 2.474 180.125 177.584 0.112 0.000 1.190 161 A CA 2.104 54.282 52.037 0.235 0.000 0.617 161 A CB -1.331 17.788 19.000 0.197 0.000 0.827 161 A HN 0.585 nan 8.150 nan 0.000 0.443 162 A N -0.100 122.791 122.820 0.118 0.000 1.865 162 A HA 0.089 4.409 4.320 0.000 0.000 0.217 162 A C 2.569 180.135 177.584 -0.030 0.000 1.191 162 A CA 2.584 54.683 52.037 0.102 0.000 0.623 162 A CB -1.295 17.813 19.000 0.180 0.000 0.826 162 A HN 1.242 nan 8.150 nan 0.000 0.444 163 A N -0.994 121.825 122.820 -0.003 0.000 1.927 163 A HA -0.280 4.040 4.320 0.000 0.000 0.220 163 A C 2.051 179.558 177.584 -0.128 0.000 1.185 163 A CA 2.526 54.531 52.037 -0.053 0.000 0.639 163 A CB -0.957 18.020 19.000 -0.038 0.000 0.820 163 A HN 0.801 nan 8.150 nan 0.000 0.451 164 H N -0.576 118.350 119.070 -0.240 0.000 2.270 164 H HA -0.044 4.512 4.556 0.000 0.000 0.299 164 H C 2.303 177.414 175.328 -0.362 0.000 1.077 164 H CA 2.115 57.956 56.048 -0.345 0.000 1.294 164 H CB -0.017 29.570 29.762 -0.292 0.000 1.371 164 H HN 0.263 nan 8.280 nan 0.000 0.491 165 R N 0.472 120.632 120.500 -0.567 0.000 2.062 165 R HA -0.001 4.339 4.340 0.000 0.000 0.226 165 R C 0.185 176.146 176.300 -0.565 0.000 1.125 165 R CA 0.716 56.349 56.100 -0.778 0.000 0.966 165 R CB -0.835 28.603 30.300 -1.437 0.000 0.861 165 R HN 0.392 nan 8.270 nan 0.000 0.433 166 D N 0.262 120.401 120.400 -0.434 0.000 2.383 166 D HA 0.127 4.767 4.640 0.000 0.000 0.252 166 D C 0.633 176.797 176.300 -0.227 0.000 1.166 166 D CA 0.134 54.045 54.000 -0.148 0.000 0.879 166 D CB 1.443 42.291 40.800 0.080 0.000 1.164 166 D HN 0.127 nan 8.370 nan 0.000 0.462 167 A N 3.779 126.390 122.820 -0.349 0.000 2.067 167 A HA -0.125 4.195 4.320 0.000 0.000 0.217 167 A C 1.045 178.351 177.584 -0.463 0.000 1.156 167 A CA 0.807 52.559 52.037 -0.476 0.000 0.683 167 A CB -0.418 18.193 19.000 -0.649 0.000 0.808 167 A HN 0.660 nan 8.150 nan 0.000 0.455 168 Y N 0.206 120.495 120.300 -0.018 0.000 2.466 168 Y HA 0.295 4.845 4.550 0.000 0.000 0.272 168 Y C 0.681 176.572 175.900 -0.014 0.000 1.169 168 Y CA -0.605 57.487 58.100 -0.013 0.000 1.285 168 Y CB -0.121 38.347 38.460 0.012 0.000 1.078 168 Y HN 0.089 nan 8.280 nan 0.000 0.523 169 S N -0.785 114.954 115.700 0.065 0.000 2.568 169 S HA 0.851 5.321 4.470 0.000 0.000 0.302 169 S C 0.363 174.952 174.600 -0.018 0.000 1.082 169 S CA -0.206 58.019 58.200 0.042 0.000 1.009 169 S CB 2.083 65.317 63.200 0.056 0.000 1.069 169 S HN 0.481 nan 8.310 nan 0.000 0.500 170 G N -0.290 108.502 108.800 -0.012 0.000 2.339 170 G HA2 0.496 4.456 3.960 0.000 0.000 0.275 170 G HA3 0.496 4.456 3.960 0.000 0.000 0.275 170 G C 0.180 175.065 174.900 -0.025 0.000 1.323 170 G CA 0.216 45.293 45.100 -0.039 0.000 0.927 170 G HN 1.764 nan 8.290 nan 0.000 0.486 171 G N -0.891 107.887 108.800 -0.038 0.000 4.315 171 G HA2 0.314 4.274 3.960 0.000 0.000 0.280 171 G HA3 0.314 4.274 3.960 0.000 0.000 0.280 171 G C 0.800 175.699 174.900 -0.002 0.000 1.649 171 G CA 1.714 46.799 45.100 -0.024 0.000 1.108 171 G HN 2.805 nan 8.290 nan 0.000 0.667 172 S N -1.185 114.525 115.700 0.017 0.000 2.638 172 S HA 0.784 5.254 4.470 0.000 0.000 0.274 172 S C -0.899 173.738 174.600 0.061 0.000 1.157 172 S CA -0.040 58.183 58.200 0.040 0.000 0.826 172 S CB 2.403 65.623 63.200 0.033 0.000 1.139 172 S HN 1.482 nan 8.310 nan 0.000 0.474 173 V N 1.470 121.441 119.914 0.096 0.000 2.547 173 V HA 0.545 4.665 4.120 0.000 0.000 0.299 173 V C -0.529 175.654 176.094 0.148 0.000 1.040 173 V CA -0.740 61.636 62.300 0.126 0.000 0.913 173 V CB 1.325 33.237 31.823 0.148 0.000 0.992 173 V HN 0.961 nan 8.190 nan 0.000 0.449 174 N N 3.254 122.057 118.700 0.172 0.000 2.354 174 N HA 0.690 5.430 4.740 0.000 0.000 0.287 174 N C -1.373 174.301 175.510 0.274 0.000 1.016 174 N CA -0.542 52.647 53.050 0.232 0.000 0.871 174 N CB 1.880 40.554 38.487 0.312 0.000 1.299 174 N HN 0.538 nan 8.380 nan 0.000 0.482 175 L N 2.628 123.960 121.223 0.182 0.000 2.334 175 L HA 0.592 4.932 4.340 0.000 0.000 0.276 175 L C -1.255 175.700 176.870 0.141 0.000 1.014 175 L CA -0.754 54.202 54.840 0.193 0.000 0.815 175 L CB 1.003 43.152 42.059 0.149 0.000 1.268 175 L HN 0.503 nan 8.230 nan 0.000 0.428 176 Y N 0.221 120.649 120.300 0.214 0.000 2.534 176 Y HA 0.370 4.920 4.550 0.000 0.000 0.345 176 Y C -0.594 175.520 175.900 0.357 0.000 1.031 176 Y CA -0.748 57.523 58.100 0.284 0.000 1.022 176 Y CB 1.901 40.442 38.460 0.135 0.000 1.292 176 Y HN 0.463 nan 8.280 nan 0.000 0.459 177 H N 2.045 121.416 119.070 0.501 0.000 2.589 177 H HA 0.704 5.260 4.556 0.000 0.000 0.335 177 H C -1.801 173.778 175.328 0.418 0.000 1.019 177 H CA -0.873 55.425 56.048 0.417 0.000 1.213 177 H CB 1.347 31.390 29.762 0.468 0.000 1.472 177 H HN 0.503 nan 8.280 nan 0.000 0.508 178 V N 5.670 125.800 119.914 0.360 0.000 2.370 178 V HA 0.205 4.325 4.120 0.000 0.000 0.279 178 V C 0.527 176.705 176.094 0.141 0.000 1.029 178 V CA -0.390 62.069 62.300 0.267 0.000 0.870 178 V CB 1.199 33.223 31.823 0.336 0.000 0.984 178 V HN 0.903 nan 8.190 nan 0.000 0.451 179 T N 0.192 114.738 114.554 -0.013 0.000 2.940 179 T HA 0.401 4.751 4.350 0.000 0.000 0.288 179 T C 0.858 175.397 174.700 -0.268 0.000 1.045 179 T CA -0.471 61.539 62.100 -0.150 0.000 1.018 179 T CB 1.932 70.631 68.868 -0.281 0.000 1.151 179 T HN 0.622 nan 8.240 nan 0.000 0.529 180 E N 0.123 119.798 120.200 -0.874 0.000 2.204 180 E HA -0.121 4.229 4.350 0.000 0.000 0.195 180 E C -0.106 176.433 176.600 -0.102 0.000 0.990 180 E CA 0.955 56.970 56.400 -0.643 0.000 0.821 180 E CB 0.054 29.286 29.700 -0.780 0.000 0.750 180 E HN 0.618 nan 8.360 nan 0.000 0.477 184 W N -0.417 120.822 121.300 -0.102 0.000 2.509 184 W HA 0.803 5.463 4.660 0.000 0.000 0.351 184 W C -1.145 175.389 176.519 0.025 0.000 1.107 184 W CA -1.391 55.969 57.345 0.025 0.000 1.264 184 W CB 0.863 30.410 29.460 0.144 0.000 1.312 184 W HN 0.375 nan 8.180 nan 0.000 0.608 185 I N 2.544 123.392 120.570 0.463 0.000 2.447 185 I HA 0.123 4.293 4.170 0.000 0.000 0.287 185 I C -0.777 175.464 176.117 0.207 0.000 1.023 185 I CA -1.138 60.307 61.300 0.241 0.000 1.083 185 I CB 1.350 39.356 38.000 0.010 0.000 1.245 185 I HN 0.298 nan 8.210 nan 0.000 0.434 186 Y N 5.827 126.135 120.300 0.013 0.000 2.526 186 Y HA 0.117 4.667 4.550 0.000 0.000 0.330 186 Y C 0.453 176.094 175.900 -0.432 0.000 1.156 186 Y CA 0.231 58.098 58.100 -0.388 0.000 1.419 186 Y CB 0.219 38.507 38.460 -0.286 0.000 1.250 186 Y HN 0.460 nan 8.280 nan 0.000 0.540 187 H N 5.000 123.702 119.070 -0.614 0.000 2.502 187 H HA 0.308 4.864 4.556 0.000 0.000 0.268 187 H C 0.819 175.772 175.328 -0.624 0.000 1.177 187 H CA 0.378 56.168 56.048 -0.430 0.000 0.961 187 H CB -0.091 29.602 29.762 -0.115 0.000 1.737 187 H HN 0.967 nan 8.280 nan 0.000 0.569 188 G N 1.656 109.627 108.800 -1.381 0.000 2.846 188 G HA2 -0.267 3.693 3.960 0.000 0.000 0.660 188 G HA3 -0.267 3.693 3.960 0.000 0.000 0.660 188 G C -0.329 174.055 174.900 -0.861 0.000 1.464 188 G CA -0.513 43.925 45.100 -1.103 0.000 0.891 188 G HN 0.489 nan 8.290 nan 0.000 0.552 189 N N 0.733 119.076 118.700 -0.596 0.000 2.444 189 N HA 0.336 5.076 4.740 0.000 0.000 0.262 189 N C -0.782 174.415 175.510 -0.522 0.000 0.974 189 N CA -0.480 52.363 53.050 -0.346 0.000 0.933 189 N CB 0.422 38.888 38.487 -0.035 0.000 1.137 189 N HN 0.571 nan 8.380 nan 0.000 0.498 190 H N 1.852 120.929 119.070 0.012 0.000 2.595 190 H HA 0.101 4.658 4.556 0.000 0.000 0.313 190 H C -0.739 174.600 175.328 0.019 0.000 1.023 190 H CA -0.613 55.442 56.048 0.011 0.000 1.218 190 H CB 1.033 30.794 29.762 -0.001 0.000 1.403 190 H HN 0.613 nan 8.280 nan 0.000 0.477 191 D N 2.771 123.230 120.400 0.098 0.000 2.472 191 D HA -0.054 4.586 4.640 0.000 0.000 0.248 191 D C 1.072 177.415 176.300 0.071 0.000 1.174 191 D CA -0.057 53.984 54.000 0.068 0.000 0.883 191 D CB 1.087 41.923 40.800 0.060 0.000 1.149 191 D HN 0.196 nan 8.370 nan 0.000 0.488 192 V N 4.301 124.238 119.914 0.039 0.000 2.490 192 V HA -0.126 3.994 4.120 0.000 0.000 0.250 192 V C 2.345 178.433 176.094 -0.009 0.000 1.061 192 V CA 2.014 64.321 62.300 0.011 0.000 1.064 192 V CB -0.896 30.911 31.823 -0.026 0.000 0.670 192 V HN 0.817 nan 8.190 nan 0.000 0.461 193 G N 0.127 108.925 108.800 -0.003 0.000 2.480 193 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 193 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 193 G C 1.456 176.417 174.900 0.103 0.000 1.200 193 G CA 1.036 46.140 45.100 0.008 0.000 0.782 193 G HN 0.570 nan 8.290 nan 0.000 0.554 194 E N -0.222 120.067 120.200 0.149 0.000 2.107 194 E HA -0.026 4.324 4.350 0.000 0.000 0.191 194 E C 2.348 179.048 176.600 0.166 0.000 0.982 194 E CA 0.470 56.993 56.400 0.206 0.000 0.809 194 E CB -0.151 29.641 29.700 0.152 0.000 0.756 194 E HN 0.322 nan 8.360 nan 0.000 0.459 195 L N 0.451 121.736 121.223 0.105 0.000 2.083 195 L HA -0.125 4.215 4.340 0.000 0.000 0.209 195 L C 1.964 178.848 176.870 0.023 0.000 1.083 195 L CA 1.480 56.359 54.840 0.066 0.000 0.752 195 L CB -0.436 41.650 42.059 0.045 0.000 0.899 195 L HN 0.082 nan 8.230 nan 0.000 0.433 196 F N -0.941 118.893 119.950 -0.192 0.000 2.075 196 F HA -0.231 4.296 4.527 0.000 0.000 0.297 196 F C 1.894 177.520 175.800 -0.290 0.000 1.113 196 F CA 1.908 59.665 58.000 -0.404 0.000 1.218 196 F CB -0.567 37.984 39.000 -0.748 0.000 0.984 196 F HN 0.117 nan 8.300 nan 0.000 0.472 197 W N 0.990 122.307 121.300 0.028 0.000 2.358 197 W HA -0.150 4.510 4.660 0.000 0.000 0.303 197 W C 2.655 179.121 176.519 -0.088 0.000 1.208 197 W CA 1.243 58.565 57.345 -0.038 0.000 1.274 197 W CB -0.469 29.033 29.460 0.070 0.000 1.138 197 W HN -0.050 nan 8.180 nan 0.000 0.515 198 K N 0.701 121.211 120.400 0.182 0.000 1.978 198 K HA -0.217 4.103 4.320 0.000 0.000 0.214 198 K C 1.760 178.384 176.600 0.041 0.000 1.049 198 K CA 2.235 58.584 56.287 0.102 0.000 0.939 198 K CB -0.732 31.823 32.500 0.092 0.000 0.721 198 K HN -0.026 nan 8.250 nan 0.000 0.441 199 V N 2.228 122.146 119.914 0.006 0.000 2.453 199 V HA -0.277 3.843 4.120 0.000 0.000 0.252 199 V C 2.555 178.631 176.094 -0.030 0.000 1.068 199 V CA 2.148 64.457 62.300 0.014 0.000 1.070 199 V CB -0.618 31.222 31.823 0.029 0.000 0.664 199 V HN 0.460 nan 8.190 nan 0.000 0.461 200 K N 0.201 120.524 120.400 -0.130 0.000 1.985 200 K HA -0.263 4.057 4.320 0.000 0.000 0.210 200 K C 2.318 178.909 176.600 -0.014 0.000 1.047 200 K CA 2.134 58.356 56.287 -0.108 0.000 0.932 200 K CB -0.213 32.151 32.500 -0.227 0.000 0.716 200 K HN 0.624 nan 8.250 nan 0.000 0.439 201 E N 0.747 120.963 120.200 0.026 0.000 2.012 201 E HA -0.241 4.109 4.350 0.000 0.000 0.197 201 E C 1.758 178.363 176.600 0.007 0.000 1.007 201 E CA 1.677 58.095 56.400 0.030 0.000 0.816 201 E CB -0.072 29.654 29.700 0.045 0.000 0.762 201 E HN 0.364 nan 8.360 nan 0.000 0.451 202 E N -0.027 120.177 120.200 0.007 0.000 2.209 202 E HA -0.222 4.128 4.350 0.000 0.000 0.196 202 E C 1.929 178.516 176.600 -0.023 0.000 0.993 202 E CA 1.296 57.691 56.400 -0.008 0.000 0.819 202 E CB -0.007 29.691 29.700 -0.004 0.000 0.745 202 E HN 0.391 nan 8.360 nan 0.000 0.477 203 E N -1.321 118.866 120.200 -0.022 0.000 2.413 203 E HA 0.018 4.368 4.350 0.000 0.000 0.203 203 E C 1.201 177.768 176.600 -0.054 0.000 0.957 203 E CA 0.631 57.007 56.400 -0.040 0.000 0.950 203 E CB 0.544 30.225 29.700 -0.031 0.000 0.957 203 E HN 0.236 nan 8.360 nan 0.000 0.497 204 G N 1.264 110.038 108.800 -0.044 0.000 2.225 204 G HA2 -0.354 3.606 3.960 0.000 0.000 0.254 204 G HA3 -0.354 3.606 3.960 0.000 0.000 0.254 204 G C 0.493 175.354 174.900 -0.065 0.000 0.988 204 G CA 0.652 45.728 45.100 -0.040 0.000 0.625 204 G HN 0.517 nan 8.290 nan 0.000 0.527 205 S N -0.658 114.962 115.700 -0.132 0.000 2.641 205 S HA 0.600 5.070 4.470 0.000 0.000 0.261 205 S C 0.727 175.217 174.600 -0.183 0.000 1.257 205 S CA 0.508 58.554 58.200 -0.257 0.000 0.983 205 S CB 0.454 63.360 63.200 -0.491 0.000 0.990 205 S HN 1.324 nan 8.310 nan 0.000 0.572 206 F N -0.538 119.346 119.950 -0.110 0.000 3.091 206 F HA -0.198 4.329 4.527 0.000 0.000 0.288 206 F C 1.232 177.017 175.800 -0.024 0.000 0.907 206 F CA 0.461 58.400 58.000 -0.101 0.000 1.028 206 F CB -2.799 36.002 39.000 -0.331 0.000 1.022 206 F HN 0.821 nan 8.300 nan 0.000 0.665 207 N N 1.169 119.930 118.700 0.100 0.000 2.036 207 N HA -0.249 4.491 4.740 0.000 0.000 0.195 207 N C 1.675 177.260 175.510 0.126 0.000 1.037 207 N CA 2.159 55.263 53.050 0.090 0.000 0.855 207 N CB -0.293 38.220 38.487 0.043 0.000 1.033 207 N HN 0.420 nan 8.380 nan 0.000 0.423 208 N N -0.497 118.283 118.700 0.133 0.000 2.272 208 N HA -0.091 4.649 4.740 0.000 0.000 0.185 208 N C -0.668 174.938 175.510 0.161 0.000 1.014 208 N CA 0.370 53.499 53.050 0.131 0.000 0.870 208 N CB -0.051 38.510 38.487 0.123 0.000 0.975 208 N HN 0.063 nan 8.380 nan 0.000 0.433 209 V N 1.753 121.800 119.914 0.221 0.000 2.521 209 V HA 0.043 4.163 4.120 0.000 0.000 0.286 209 V C 0.420 176.668 176.094 0.256 0.000 1.034 209 V CA -0.517 61.929 62.300 0.244 0.000 1.045 209 V CB 0.579 32.596 31.823 0.323 0.000 0.974 209 V HN 0.089 nan 8.190 nan 0.000 0.480 210 I N 5.231 125.938 120.570 0.227 0.000 2.517 210 I HA 0.432 4.602 4.170 0.000 0.000 0.285 210 I C 0.924 177.227 176.117 0.309 0.000 1.106 210 I CA 1.174 62.600 61.300 0.210 0.000 1.402 210 I CB 0.502 38.585 38.000 0.139 0.000 1.399 210 I HN 0.750 nan 8.210 nan 0.000 0.535 211 G N 0.000 108.951 108.800 0.252 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 45.211 45.100 0.185 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925