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 1npm_1_A DATA FIRST_RESID 16 DATA SEQUENCE ILEGREcIPH SQPWQAALFQ GXERLIcGGV LVGDRWVLTA AHcKKQKYSV DATA SEQUENCE RLXGDHSLQS XXQPEQEIQV AQSIQHPCYP XEDHSHDIML IRLQNSANLG DATA SEQUENCE DKVKPVQLAN XLcPKXVGQK cIISGWGTVT SPQENFPNTL NcAEVKIYSQ DATA SEQUENCE NKcERAYPGK ITEGMVcAGS NGADTCQGDS GGPLVcDGXX XXMLQGITSW DATA SEQUENCE GSDPGKPEKP GVYTKIcRYT TWIKKTMD 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.090 176.117 -0.044 0.000 1.063 16 I CA 0.000 61.279 61.300 -0.036 0.000 1.566 16 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 17 L N 5.007 126.209 121.223 -0.035 0.000 2.334 17 L HA 0.564 4.936 4.340 0.053 0.000 0.272 17 L C 0.522 177.377 176.870 -0.024 0.000 1.020 17 L CA -0.717 54.102 54.840 -0.035 0.000 0.812 17 L CB 1.016 43.055 42.059 -0.033 0.000 1.264 17 L HN 0.589 nan 8.230 nan 0.000 0.439 18 E N 0.413 120.600 120.200 -0.022 0.000 2.440 18 E HA -0.186 4.196 4.350 0.053 0.000 0.246 18 E C 0.122 176.713 176.600 -0.015 0.000 1.165 18 E CA 0.920 57.311 56.400 -0.015 0.000 0.726 18 E CB -1.639 28.056 29.700 -0.009 0.000 1.271 18 E HN 1.006 nan 8.360 nan 0.000 0.397 19 G N -0.427 108.361 108.800 -0.020 0.000 3.212 19 G HA2 0.806 4.798 3.960 0.053 0.000 0.188 19 G HA3 0.806 4.798 3.960 0.053 0.000 0.188 19 G C -0.133 174.754 174.900 -0.022 0.000 1.254 19 G CA -0.101 44.986 45.100 -0.022 0.000 0.957 19 G HN 0.205 nan 8.290 nan 0.000 0.596 20 R N -0.069 120.416 120.500 -0.025 0.000 2.728 20 R HA 0.330 4.702 4.340 0.053 0.000 0.274 20 R C -1.272 175.012 176.300 -0.026 0.000 1.030 20 R CA -0.718 55.370 56.100 -0.020 0.000 0.876 20 R CB 0.485 30.779 30.300 -0.011 0.000 1.259 20 R HN 0.596 nan 8.270 nan 0.000 0.468 21 E N 1.246 121.438 120.200 -0.014 0.000 2.558 21 E HA 0.067 4.448 4.350 0.053 0.000 0.255 21 E C -0.304 176.310 176.600 0.022 0.000 0.968 21 E CA -0.089 56.311 56.400 -0.000 0.000 0.939 21 E CB 0.335 30.055 29.700 0.034 0.000 0.921 21 E HN 0.491 nan 8.360 nan 0.000 0.477 22 c N 4.540 123.158 118.600 0.029 0.000 2.705 22 c HA 0.191 4.793 4.570 0.053 0.000 0.382 22 c C 1.005 175.102 174.090 0.011 0.000 1.322 22 c CA -0.628 55.706 56.329 0.010 0.000 2.290 22 c CB -0.287 42.205 42.510 -0.030 0.000 2.650 22 c HN 0.649 nan 8.230 nan 0.000 0.695 23 I N 3.038 123.567 120.570 -0.067 0.000 2.533 23 I HA 0.130 4.331 4.170 0.053 0.000 0.284 23 I C -1.912 174.033 176.117 -0.286 0.000 1.109 23 I CA -1.155 60.066 61.300 -0.131 0.000 1.412 23 I CB 0.354 38.300 38.000 -0.089 0.000 1.396 23 I HN 0.388 nan 8.210 nan 0.000 0.543 24 P HA -0.100 nan 4.420 nan 0.000 0.257 24 P C -0.417 176.594 177.300 -0.481 0.000 1.162 24 P CA 0.818 63.352 63.100 -0.943 0.000 0.762 24 P CB -0.020 31.270 31.700 -0.683 0.000 0.753 25 H N 0.200 119.139 119.070 -0.218 0.000 2.958 25 H HA -0.187 4.399 4.556 0.050 0.000 0.274 25 H C 1.197 176.410 175.328 -0.190 0.000 1.184 25 H CA 0.941 56.903 56.048 -0.143 0.000 1.143 25 H CB -2.167 27.533 29.762 -0.104 0.000 1.297 25 H HN 0.472 nan 8.280 nan 0.000 0.356 26 S N -0.610 114.993 115.700 -0.162 0.000 2.522 26 S HA -0.051 4.450 4.470 0.053 0.000 0.227 26 S C 0.965 175.369 174.600 -0.325 0.000 0.986 26 S CA 0.486 58.584 58.200 -0.170 0.000 0.929 26 S CB 0.417 63.544 63.200 -0.120 0.000 0.769 26 S HN 0.384 nan 8.310 nan 0.000 0.529 27 Q N 0.874 120.396 119.800 -0.463 0.000 2.849 27 Q HA 0.350 4.722 4.340 0.053 0.000 0.289 27 Q C -2.464 172.913 176.000 -1.039 0.000 1.012 27 Q CA -1.960 53.263 55.803 -0.966 0.000 0.899 27 Q CB 1.059 29.462 28.738 -0.559 0.000 1.235 27 Q HN 0.261 nan 8.270 nan 0.000 0.457 28 P HA -0.155 nan 4.420 nan 0.000 0.220 28 P C 0.646 177.831 177.300 -0.192 0.000 1.144 28 P CA 1.258 64.122 63.100 -0.393 0.000 0.800 28 P CB -0.056 31.520 31.700 -0.208 0.000 0.772 29 W N -1.457 119.899 121.300 0.093 0.000 3.290 29 W HA 0.332 5.049 4.660 0.095 0.000 0.287 29 W C 0.415 177.007 176.519 0.121 0.000 1.288 29 W CA -0.462 56.942 57.345 0.099 0.000 1.725 29 W CB -1.480 28.028 29.460 0.080 0.000 1.103 29 W HN -0.178 nan 8.180 nan 0.000 0.670 30 Q N 2.660 122.467 119.800 0.012 0.000 2.255 30 Q HA 0.402 4.774 4.340 0.053 0.000 0.280 30 Q C -0.226 175.945 176.000 0.285 0.000 1.068 30 Q CA 0.409 56.309 55.803 0.161 0.000 0.911 30 Q CB 0.717 29.448 28.738 -0.012 0.000 1.157 30 Q HN 0.290 nan 8.270 nan 0.000 0.380 31 A N 3.086 126.104 122.820 0.330 0.000 2.344 31 A HA 0.979 5.331 4.320 0.053 0.000 0.307 31 A C -1.273 176.545 177.584 0.389 0.000 1.151 31 A CA -0.223 52.008 52.037 0.323 0.000 0.842 31 A CB 1.634 20.783 19.000 0.249 0.000 1.350 31 A HN 0.936 nan 8.150 nan 0.000 0.459 32 A N 0.299 123.303 122.820 0.305 0.000 2.459 32 A HA 0.617 4.969 4.320 0.053 0.000 0.296 32 A C -1.193 176.524 177.584 0.222 0.000 1.039 32 A CA -0.400 51.782 52.037 0.243 0.000 0.698 32 A CB 0.798 19.893 19.000 0.159 0.000 1.261 32 A HN 0.743 nan 8.150 nan 0.000 0.405 33 L N 2.335 123.609 121.223 0.084 0.000 2.265 33 L HA 0.522 4.894 4.340 0.053 0.000 0.288 33 L C -1.110 175.740 176.870 -0.034 0.000 1.058 33 L CA -0.004 54.918 54.840 0.137 0.000 0.809 33 L CB 0.440 42.547 42.059 0.081 0.000 1.179 33 L HN 0.670 nan 8.230 nan 0.000 0.429 34 F N 1.457 121.454 119.950 0.079 0.000 2.546 34 F HA 0.385 4.943 4.527 0.051 0.000 0.320 34 F C 0.398 176.236 175.800 0.064 0.000 1.076 34 F CA -0.526 57.487 58.000 0.020 0.000 0.928 34 F CB 1.998 40.976 39.000 -0.036 0.000 1.189 34 F HN 0.368 nan 8.300 nan 0.000 0.465 35 Q N 2.398 122.324 119.800 0.209 0.000 2.788 35 Q HA 0.469 4.841 4.340 0.053 0.000 0.261 35 Q C 0.049 176.125 176.000 0.127 0.000 1.029 35 Q CA -0.403 55.484 55.803 0.141 0.000 0.848 35 Q CB 1.368 30.144 28.738 0.063 0.000 1.185 35 Q HN 0.966 nan 8.270 nan 0.000 0.482 39 R N 1.793 122.416 120.500 0.206 0.000 2.246 39 R HA 0.453 4.825 4.340 0.053 0.000 0.332 39 R C -1.047 175.129 176.300 -0.206 0.000 0.974 39 R CA -0.817 55.291 56.100 0.013 0.000 0.837 39 R CB 0.512 30.793 30.300 -0.032 0.000 1.145 39 R HN 0.093 nan 8.270 nan 0.000 0.467 40 L N 6.224 127.154 121.223 -0.489 0.000 2.477 40 L HA 0.094 4.466 4.340 0.053 0.000 0.272 40 L C 0.285 176.866 176.870 -0.481 0.000 1.157 40 L CA 0.473 54.771 54.840 -0.903 0.000 0.889 40 L CB 0.454 42.076 42.059 -0.728 0.000 1.158 40 L HN 0.784 nan 8.230 nan 0.000 0.473 41 I N 3.517 123.831 120.570 -0.426 0.000 2.512 41 I HA 0.076 4.278 4.170 0.053 0.000 0.247 41 I C 0.730 176.741 176.117 -0.176 0.000 1.094 41 I CA 0.619 61.775 61.300 -0.240 0.000 1.427 41 I CB -0.516 37.357 38.000 -0.212 0.000 1.149 41 I HN 0.583 nan 8.210 nan 0.000 0.438 42 c N -1.125 117.372 118.600 -0.171 0.000 3.314 42 c HA 0.670 5.272 4.570 0.053 0.000 0.344 42 c C 0.516 174.607 174.090 0.001 0.000 1.461 42 c CA -0.789 55.496 56.329 -0.073 0.000 1.249 42 c CB 1.006 43.451 42.510 -0.110 0.000 1.632 42 c HN 0.494 nan 8.230 nan 0.000 0.452 43 G N -0.501 108.349 108.800 0.083 0.000 2.511 43 G HA2 0.765 4.757 3.960 0.053 0.000 0.316 43 G HA3 0.765 4.757 3.960 0.053 0.000 0.316 43 G C -0.356 174.639 174.900 0.158 0.000 1.210 43 G CA 0.247 45.458 45.100 0.185 0.000 0.969 43 G HN 1.364 nan 8.290 nan 0.000 0.492 44 G N -2.426 106.501 108.800 0.213 0.000 2.645 44 G HA2 0.582 4.574 3.960 0.053 0.000 0.292 44 G HA3 0.582 4.574 3.960 0.053 0.000 0.292 44 G C -1.999 173.042 174.900 0.234 0.000 1.415 44 G CA -0.397 44.821 45.100 0.196 0.000 0.785 44 G HN 1.015 nan 8.290 nan 0.000 0.483 45 V N 0.280 120.328 119.914 0.223 0.000 2.686 45 V HA 0.473 4.625 4.120 0.053 0.000 0.306 45 V C -0.818 175.420 176.094 0.241 0.000 1.065 45 V CA -0.693 61.761 62.300 0.257 0.000 0.894 45 V CB 1.723 33.659 31.823 0.188 0.000 1.004 45 V HN 0.765 nan 8.190 nan 0.000 0.424 46 L N 6.090 127.484 121.223 0.285 0.000 2.281 46 L HA 0.456 4.828 4.340 0.053 0.000 0.285 46 L C 0.761 177.758 176.870 0.213 0.000 1.074 46 L CA 0.556 55.542 54.840 0.244 0.000 0.817 46 L CB 1.474 43.681 42.059 0.247 0.000 1.168 46 L HN 0.632 nan 8.230 nan 0.000 0.434 47 V N 1.831 121.861 119.914 0.194 0.000 3.556 47 V HA 0.768 4.920 4.120 0.053 0.000 0.287 47 V C 0.540 176.732 176.094 0.164 0.000 1.422 47 V CA 0.493 62.880 62.300 0.145 0.000 1.038 47 V CB -0.229 31.658 31.823 0.106 0.000 0.850 47 V HN 0.834 nan 8.190 nan 0.000 0.437 48 G N 0.828 109.763 108.800 0.226 0.000 2.576 48 G HA2 0.426 4.418 3.960 0.053 0.000 0.290 48 G HA3 0.426 4.418 3.960 0.053 0.000 0.290 48 G C -0.456 174.557 174.900 0.189 0.000 1.442 48 G CA 0.192 45.438 45.100 0.242 0.000 0.792 48 G HN 0.169 nan 8.290 nan 0.000 0.491 49 D N -1.114 119.367 120.400 0.135 0.000 2.378 49 D HA -0.008 4.664 4.640 0.053 0.000 0.222 49 D C 1.578 177.874 176.300 -0.007 0.000 0.980 49 D CA 0.589 54.628 54.000 0.064 0.000 0.907 49 D CB 0.423 41.250 40.800 0.045 0.000 0.899 49 D HN 0.237 nan 8.370 nan 0.000 0.527 50 R N -1.786 118.681 120.500 -0.055 0.000 2.531 50 R HA 0.290 4.662 4.340 0.053 0.000 0.316 50 R C -1.384 174.563 176.300 -0.587 0.000 0.955 50 R CA -0.341 55.553 56.100 -0.342 0.000 1.120 50 R CB 0.316 30.330 30.300 -0.477 0.000 1.361 50 R HN 0.082 nan 8.270 nan 0.000 0.534 51 W N -0.588 120.723 121.300 0.018 0.000 2.785 51 W HA 0.628 5.311 4.660 0.039 0.000 0.333 51 W C -0.894 175.655 176.519 0.050 0.000 1.062 51 W CA -0.911 56.446 57.345 0.021 0.000 1.233 51 W CB 1.855 31.315 29.460 0.001 0.000 1.413 51 W HN -0.419 nan 8.180 nan 0.000 0.489 52 V N 4.246 124.340 119.914 0.300 0.000 2.638 52 V HA 0.417 4.569 4.120 0.053 0.000 0.306 52 V C -0.428 175.807 176.094 0.235 0.000 1.052 52 V CA -1.048 61.390 62.300 0.231 0.000 0.885 52 V CB 1.762 33.692 31.823 0.179 0.000 0.999 52 V HN 0.465 nan 8.190 nan 0.000 0.424 53 L N 4.799 126.143 121.223 0.201 0.000 2.307 53 L HA 0.813 5.185 4.340 0.053 0.000 0.282 53 L C 0.295 177.253 176.870 0.147 0.000 1.051 53 L CA 0.175 55.120 54.840 0.176 0.000 0.804 53 L CB 1.985 44.134 42.059 0.150 0.000 1.197 53 L HN 0.977 nan 8.230 nan 0.000 0.431 54 T N -0.031 114.592 114.554 0.115 0.000 2.671 54 T HA 0.625 5.007 4.350 0.053 0.000 0.300 54 T C -0.691 174.003 174.700 -0.010 0.000 1.238 54 T CA -0.797 61.336 62.100 0.053 0.000 1.020 54 T CB 1.327 70.212 68.868 0.029 0.000 1.503 54 T HN 0.552 nan 8.240 nan 0.000 0.497 55 A N 0.044 122.808 122.820 -0.094 0.000 2.331 55 A HA 0.748 5.100 4.320 0.053 0.000 0.283 55 A C 1.607 179.034 177.584 -0.263 0.000 1.142 55 A CA -0.150 51.796 52.037 -0.153 0.000 0.812 55 A CB 0.049 18.954 19.000 -0.158 0.000 1.074 55 A HN 1.413 nan 8.150 nan 0.000 0.497 56 A N 1.380 123.993 122.820 -0.344 0.000 2.024 56 A HA -0.180 4.171 4.320 0.053 0.000 0.220 56 A C 1.728 179.053 177.584 -0.430 0.000 1.164 56 A CA 1.795 53.523 52.037 -0.515 0.000 0.643 56 A CB -0.954 17.402 19.000 -1.074 0.000 0.806 56 A HN 1.096 nan 8.150 nan 0.000 0.451 57 H N -2.124 116.764 119.070 -0.303 0.000 2.563 57 H HA 0.007 4.596 4.556 0.055 0.000 0.272 57 H C 1.342 176.633 175.328 -0.062 0.000 1.005 57 H CA 1.163 57.176 56.048 -0.059 0.000 1.171 57 H CB -0.629 29.177 29.762 0.072 0.000 1.351 57 H HN 0.419 nan 8.280 nan 0.000 0.602 58 c N 0.893 119.228 118.600 -0.442 0.000 2.594 58 c HA 0.115 4.717 4.570 0.053 0.000 0.265 58 c C 1.329 175.213 174.090 -0.343 0.000 1.351 58 c CA -0.410 55.689 56.329 -0.383 0.000 1.744 58 c CB -0.876 41.405 42.510 -0.382 0.000 1.890 58 c HN 0.464 nan 8.230 nan 0.000 0.551 59 K N 2.388 122.638 120.400 -0.251 0.000 2.491 59 K HA 0.001 4.353 4.320 0.053 0.000 0.279 59 K C -0.151 176.312 176.600 -0.228 0.000 1.026 59 K CA 1.045 57.195 56.287 -0.228 0.000 1.070 59 K CB 0.295 32.767 32.500 -0.046 0.000 0.887 59 K HN 0.188 nan 8.250 nan 0.000 0.481 60 K N 3.404 123.598 120.400 -0.345 0.000 2.395 60 K HA 0.121 4.473 4.320 0.053 0.000 0.247 60 K C 0.324 176.993 176.600 0.115 0.000 0.973 60 K CA -0.796 55.406 56.287 -0.142 0.000 0.828 60 K CB 1.668 34.035 32.500 -0.221 0.000 1.272 60 K HN 0.462 nan 8.250 nan 0.000 0.439 61 Q N 0.920 120.789 119.800 0.114 0.000 2.224 61 Q HA -0.078 4.294 4.340 0.053 0.000 0.203 61 Q C -0.271 175.838 176.000 0.182 0.000 0.970 61 Q CA 1.455 57.340 55.803 0.136 0.000 0.865 61 Q CB 0.114 28.899 28.738 0.079 0.000 0.922 61 Q HN 0.497 nan 8.270 nan 0.000 0.445 62 K N -0.791 119.747 120.400 0.231 0.000 2.615 62 K HA 0.470 4.822 4.320 0.053 0.000 0.249 62 K C -1.449 175.344 176.600 0.322 0.000 0.977 62 K CA -1.001 55.408 56.287 0.203 0.000 0.833 62 K CB 1.463 34.018 32.500 0.092 0.000 1.208 62 K HN -0.044 nan 8.250 nan 0.000 0.443 63 Y N -1.292 119.018 120.300 0.016 0.000 2.620 63 Y HA 0.528 5.105 4.550 0.045 0.000 0.331 63 Y C -1.310 174.610 175.900 0.032 0.000 1.173 63 Y CA -1.039 57.078 58.100 0.028 0.000 1.076 63 Y CB 0.763 39.237 38.460 0.024 0.000 1.336 63 Y HN 0.683 nan 8.280 nan 0.000 0.459 64 S N 0.649 116.386 115.700 0.061 0.000 2.704 64 S HA 0.910 5.412 4.470 0.053 0.000 0.305 64 S C -1.326 173.332 174.600 0.096 0.000 1.107 64 S CA -0.778 57.412 58.200 -0.017 0.000 0.993 64 S CB 1.919 65.118 63.200 -0.003 0.000 1.110 64 S HN 0.806 nan 8.310 nan 0.000 0.534 65 V N 1.320 121.261 119.914 0.045 0.000 2.448 65 V HA 0.531 4.683 4.120 0.053 0.000 0.295 65 V C -0.167 175.974 176.094 0.079 0.000 1.025 65 V CA -0.691 61.673 62.300 0.107 0.000 0.859 65 V CB 1.406 33.273 31.823 0.072 0.000 0.988 65 V HN 0.845 nan 8.190 nan 0.000 0.431 66 R N 4.333 124.907 120.500 0.124 0.000 2.393 66 R HA 0.808 5.180 4.340 0.053 0.000 0.310 66 R C -1.070 175.293 176.300 0.104 0.000 0.968 66 R CA -0.460 55.669 56.100 0.047 0.000 0.867 66 R CB 1.603 31.861 30.300 -0.070 0.000 1.124 66 R HN 0.591 nan 8.270 nan 0.000 0.450 70 D N -0.198 120.377 120.400 0.292 0.000 2.313 70 D HA 0.473 5.145 4.640 0.053 0.000 0.247 70 D C 0.709 177.270 176.300 0.436 0.000 1.094 70 D CA -0.036 54.150 54.000 0.310 0.000 0.925 70 D CB 2.070 42.967 40.800 0.163 0.000 1.188 70 D HN 0.199 nan 8.370 nan 0.000 0.430 71 H N -0.261 118.947 119.070 0.229 0.000 2.067 71 H HA 0.166 4.752 4.556 0.050 0.000 0.220 71 H C -0.151 175.365 175.328 0.314 0.000 0.883 71 H CA 0.229 56.352 56.048 0.126 0.000 1.042 71 H CB 0.447 30.086 29.762 -0.205 0.000 1.305 71 H HN 0.252 nan 8.280 nan 0.000 0.430 72 S N 0.258 116.044 115.700 0.144 0.000 2.509 72 S HA 0.303 4.805 4.470 0.053 0.000 0.297 72 S C 0.795 175.420 174.600 0.043 0.000 1.118 72 S CA -0.685 57.562 58.200 0.079 0.000 1.074 72 S CB 0.673 63.916 63.200 0.073 0.000 1.038 72 S HN 0.411 nan 8.310 nan 0.000 0.498 73 L N 3.355 124.565 121.223 -0.021 0.000 2.599 73 L HA 0.132 4.504 4.340 0.053 0.000 0.230 73 L C 1.160 177.973 176.870 -0.096 0.000 1.141 73 L CA 0.298 55.055 54.840 -0.138 0.000 0.877 73 L CB -0.116 41.834 42.059 -0.182 0.000 1.009 73 L HN 0.611 nan 8.230 nan 0.000 0.447 74 Q N -0.750 119.028 119.800 -0.037 0.000 2.201 74 Q HA 0.289 4.661 4.340 0.053 0.000 0.217 74 Q C 0.117 176.105 176.000 -0.019 0.000 0.860 74 Q CA 0.098 55.884 55.803 -0.029 0.000 0.984 74 Q CB 1.088 29.824 28.738 -0.003 0.000 1.095 74 Q HN 0.267 nan 8.270 nan 0.000 0.477 79 P HA -0.141 nan 4.420 nan 0.000 0.215 79 P C -0.120 177.171 177.300 -0.014 0.000 1.157 79 P CA 0.969 64.020 63.100 -0.082 0.000 0.856 79 P CB 0.109 31.676 31.700 -0.221 0.000 0.786 80 E N 1.826 122.037 120.200 0.019 0.000 2.465 80 E HA -0.036 4.346 4.350 0.053 0.000 0.260 80 E C -0.377 176.222 176.600 -0.002 0.000 0.980 80 E CA 0.673 57.092 56.400 0.031 0.000 0.927 80 E CB 0.305 30.027 29.700 0.037 0.000 0.934 80 E HN 0.374 nan 8.360 nan 0.000 0.459 81 Q N 1.321 121.119 119.800 -0.003 0.000 2.416 81 Q HA 0.437 4.809 4.340 0.053 0.000 0.281 81 Q C -1.223 174.757 176.000 -0.033 0.000 1.067 81 Q CA -0.703 55.088 55.803 -0.019 0.000 0.809 81 Q CB 2.507 31.240 28.738 -0.007 0.000 1.418 81 Q HN 0.668 nan 8.270 nan 0.000 0.411 82 E N 2.194 122.365 120.200 -0.049 0.000 2.244 82 E HA 0.489 4.871 4.350 0.053 0.000 0.260 82 E C -1.491 175.078 176.600 -0.051 0.000 0.884 82 E CA -0.261 56.102 56.400 -0.061 0.000 0.777 82 E CB 0.974 30.615 29.700 -0.099 0.000 1.197 82 E HN 0.490 nan 8.360 nan 0.000 0.416 83 I N 3.073 123.617 120.570 -0.043 0.000 2.603 83 I HA 0.295 4.497 4.170 0.053 0.000 0.300 83 I C 0.137 176.209 176.117 -0.076 0.000 1.017 83 I CA -1.248 60.019 61.300 -0.056 0.000 1.098 83 I CB 1.834 39.803 38.000 -0.052 0.000 1.279 83 I HN 0.431 nan 8.210 nan 0.000 0.437 84 Q N 2.965 122.710 119.800 -0.092 0.000 2.382 84 Q HA 0.399 4.770 4.340 0.053 0.000 0.229 84 Q C -0.606 175.296 176.000 -0.162 0.000 1.006 84 Q CA -0.516 55.214 55.803 -0.121 0.000 0.916 84 Q CB 1.787 30.463 28.738 -0.103 0.000 1.235 84 Q HN 0.358 nan 8.270 nan 0.000 0.512 85 V N 1.506 121.285 119.914 -0.225 0.000 2.394 85 V HA 0.312 4.463 4.120 0.053 0.000 0.282 85 V C 0.739 176.718 176.094 -0.191 0.000 1.031 85 V CA 0.164 62.307 62.300 -0.261 0.000 0.881 85 V CB 1.002 32.534 31.823 -0.486 0.000 0.982 85 V HN 0.948 nan 8.190 nan 0.000 0.451 86 A N 4.173 126.893 122.820 -0.168 0.000 1.887 86 A HA 0.184 4.536 4.320 0.053 0.000 0.212 86 A C 0.866 178.395 177.584 -0.091 0.000 1.198 86 A CA 0.616 52.576 52.037 -0.129 0.000 0.628 86 A CB 0.165 19.076 19.000 -0.149 0.000 0.847 86 A HN 0.696 nan 8.150 nan 0.000 0.449 87 Q N -0.628 119.120 119.800 -0.087 0.000 2.345 87 Q HA 0.542 4.914 4.340 0.053 0.000 0.275 87 Q C -1.790 174.240 176.000 0.049 0.000 1.063 87 Q CA -0.421 55.377 55.803 -0.008 0.000 0.819 87 Q CB 2.125 30.873 28.738 0.016 0.000 1.356 87 Q HN 0.256 nan 8.270 nan 0.000 0.418 88 S N 3.503 119.266 115.700 0.104 0.000 2.474 88 S HA 0.536 5.038 4.470 0.053 0.000 0.321 88 S C -0.595 174.111 174.600 0.177 0.000 1.080 88 S CA -0.443 57.860 58.200 0.172 0.000 1.106 88 S CB 0.354 63.686 63.200 0.221 0.000 0.984 88 S HN 0.447 nan 8.310 nan 0.000 0.464 89 I N 3.753 124.454 120.570 0.218 0.000 2.405 89 I HA 0.244 4.446 4.170 0.053 0.000 0.280 89 I C 0.223 176.527 176.117 0.312 0.000 1.027 89 I CA -0.467 60.979 61.300 0.244 0.000 1.161 89 I CB 1.010 39.153 38.000 0.240 0.000 1.300 89 I HN 0.433 nan 8.210 nan 0.000 0.463 90 Q N 3.830 123.768 119.800 0.229 0.000 2.354 90 Q HA 0.180 4.552 4.340 0.053 0.000 0.244 90 Q C 0.223 176.335 176.000 0.187 0.000 0.969 90 Q CA -0.492 55.407 55.803 0.159 0.000 0.885 90 Q CB 1.152 29.953 28.738 0.104 0.000 1.241 90 Q HN 0.468 nan 8.270 nan 0.000 0.461 91 H N 3.578 122.560 119.070 -0.146 0.000 2.928 91 H HA -0.012 4.573 4.556 0.049 0.000 0.338 91 H C -1.603 173.653 175.328 -0.119 0.000 1.047 91 H CA -1.269 54.500 56.048 -0.465 0.000 1.435 91 H CB 1.021 30.313 29.762 -0.783 0.000 1.428 91 H HN 0.494 nan 8.280 nan 0.000 0.590 92 P HA -0.169 nan 4.420 nan 0.000 0.216 92 P C 1.326 178.616 177.300 -0.016 0.000 1.153 92 P CA 1.271 64.280 63.100 -0.152 0.000 0.858 92 P CB -0.154 31.424 31.700 -0.204 0.000 0.789 93 C N -2.762 116.574 119.300 0.060 0.000 2.539 93 C HA 0.064 4.555 4.460 0.053 0.000 0.271 93 C C 1.558 176.655 174.990 0.179 0.000 1.412 93 C CA -0.640 58.407 59.018 0.048 0.000 1.729 93 C CB -2.559 25.010 27.740 -0.284 0.000 1.739 93 C HN 0.182 nan 8.230 nan 0.000 0.570 94 Y N 3.450 123.823 120.300 0.122 0.000 2.314 94 Y HA 0.465 5.055 4.550 0.066 0.000 0.334 94 Y C -1.825 174.107 175.900 0.053 0.000 1.266 94 Y CA -1.374 56.788 58.100 0.104 0.000 1.391 94 Y CB 0.397 38.900 38.460 0.072 0.000 1.306 94 Y HN 0.139 nan 8.280 nan 0.000 0.558 98 D N 0.991 121.033 120.400 -0.596 0.000 2.316 98 D HA 0.102 4.774 4.640 0.053 0.000 0.245 98 D C 0.308 176.245 176.300 -0.605 0.000 1.171 98 D CA 0.227 53.916 54.000 -0.518 0.000 0.856 98 D CB 0.468 41.075 40.800 -0.322 0.000 1.090 98 D HN 0.153 nan 8.370 nan 0.000 0.476 99 H N 1.911 120.752 119.070 -0.382 0.000 2.517 99 H HA 0.172 4.760 4.556 0.053 0.000 0.282 99 H C 0.152 175.412 175.328 -0.114 0.000 1.023 99 H CA -0.202 55.645 56.048 -0.335 0.000 1.169 99 H CB 0.149 29.404 29.762 -0.844 0.000 1.454 99 H HN 0.217 nan 8.280 nan 0.000 0.556 100 S N 1.775 117.430 115.700 -0.075 0.000 2.549 100 S HA -0.039 4.463 4.470 0.053 0.000 0.286 100 S C 0.417 174.966 174.600 -0.084 0.000 1.314 100 S CA -0.168 57.913 58.200 -0.198 0.000 1.062 100 S CB 0.149 63.159 63.200 -0.317 0.000 0.865 100 S HN 0.556 nan 8.310 nan 0.000 0.498 101 H N -0.482 118.613 119.070 0.041 0.000 2.791 101 H HA -0.153 4.432 4.556 0.048 0.000 0.302 101 H C -0.326 174.912 175.328 -0.150 0.000 1.198 101 H CA 0.660 56.593 56.048 -0.192 0.000 1.145 101 H CB -1.702 27.915 29.762 -0.241 0.000 1.385 101 H HN 0.636 nan 8.280 nan 0.000 0.409 102 D N 0.948 121.342 120.400 -0.010 0.000 2.600 102 D HA 0.408 5.080 4.640 0.053 0.000 0.226 102 D C 0.275 176.445 176.300 -0.217 0.000 1.119 102 D CA 0.058 54.004 54.000 -0.089 0.000 1.051 102 D CB -0.430 40.456 40.800 0.142 0.000 1.106 102 D HN 0.521 nan 8.370 nan 0.000 0.491 103 I N 1.645 122.009 120.570 -0.342 0.000 2.802 103 I HA 0.462 4.663 4.170 0.053 0.000 0.298 103 I C -1.670 174.355 176.117 -0.153 0.000 1.176 103 I CA -0.947 60.191 61.300 -0.270 0.000 1.025 103 I CB 1.785 39.511 38.000 -0.456 0.000 1.243 103 I HN 0.104 nan 8.210 nan 0.000 0.424 104 M N 7.513 127.151 119.600 0.063 0.000 2.365 104 M HA 0.462 4.974 4.480 0.053 0.000 0.288 104 M C -2.317 174.166 176.300 0.305 0.000 1.152 104 M CA -0.538 54.896 55.300 0.224 0.000 0.948 104 M CB 2.060 34.700 32.600 0.066 0.000 1.729 104 M HN 0.481 nan 8.290 nan 0.000 0.487 105 L N 5.279 126.726 121.223 0.374 0.000 2.295 105 L HA 0.592 4.964 4.340 0.053 0.000 0.285 105 L C -0.965 176.114 176.870 0.347 0.000 1.035 105 L CA -0.599 54.418 54.840 0.295 0.000 0.806 105 L CB 1.752 43.860 42.059 0.083 0.000 1.214 105 L HN 0.674 nan 8.230 nan 0.000 0.426 106 I N 3.834 124.609 120.570 0.342 0.000 2.362 106 I HA 0.335 4.537 4.170 0.053 0.000 0.289 106 I C 0.039 176.199 176.117 0.071 0.000 0.994 106 I CA -0.532 60.896 61.300 0.212 0.000 1.158 106 I CB 1.633 39.729 38.000 0.159 0.000 1.315 106 I HN 0.550 nan 8.210 nan 0.000 0.451 107 R N 7.486 127.891 120.500 -0.159 0.000 2.221 107 R HA 0.499 4.871 4.340 0.053 0.000 0.327 107 R C -1.173 174.882 176.300 -0.409 0.000 1.033 107 R CA -0.459 55.236 56.100 -0.675 0.000 0.887 107 R CB 0.599 30.485 30.300 -0.689 0.000 1.057 107 R HN 0.606 nan 8.270 nan 0.000 0.455 108 L N 4.255 125.223 121.223 -0.425 0.000 2.397 108 L HA 0.094 4.466 4.340 0.053 0.000 0.271 108 L C 1.480 178.208 176.870 -0.238 0.000 1.148 108 L CA -0.322 54.362 54.840 -0.261 0.000 0.825 108 L CB 1.195 43.134 42.059 -0.200 0.000 1.117 108 L HN 0.762 nan 8.230 nan 0.000 0.456 109 Q N 2.318 122.013 119.800 -0.174 0.000 2.124 109 Q HA -0.057 4.315 4.340 0.053 0.000 0.202 109 Q C -0.045 175.882 176.000 -0.122 0.000 0.977 109 Q CA 1.555 57.274 55.803 -0.139 0.000 0.850 109 Q CB 0.300 28.971 28.738 -0.112 0.000 0.901 109 Q HN 0.625 nan 8.270 nan 0.000 0.429 110 N N -0.935 117.697 118.700 -0.114 0.000 2.312 110 N HA 0.274 5.046 4.740 0.053 0.000 0.296 110 N C -1.324 174.131 175.510 -0.092 0.000 1.193 110 N CA -0.466 52.530 53.050 -0.090 0.000 0.773 110 N CB 2.044 40.490 38.487 -0.068 0.000 1.435 110 N HN -0.076 nan 8.380 nan 0.000 0.484 111 S N 0.503 116.161 115.700 -0.071 0.000 2.576 111 S HA 0.378 4.880 4.470 0.053 0.000 0.276 111 S C 0.195 174.773 174.600 -0.035 0.000 1.339 111 S CA -0.695 57.471 58.200 -0.056 0.000 1.039 111 S CB 0.874 64.052 63.200 -0.037 0.000 0.902 111 S HN 0.629 nan 8.310 nan 0.000 0.516 112 A N 2.896 125.705 122.820 -0.019 0.000 2.310 112 A HA 0.466 4.817 4.320 0.053 0.000 0.299 112 A C 0.006 177.595 177.584 0.007 0.000 1.147 112 A CA -0.804 51.233 52.037 -0.000 0.000 0.818 112 A CB 0.125 19.138 19.000 0.022 0.000 1.096 112 A HN 0.737 nan 8.150 nan 0.000 0.495 113 N N 1.748 120.451 118.700 0.005 0.000 2.420 113 N HA 0.277 5.049 4.740 0.053 0.000 0.262 113 N C -0.537 174.981 175.510 0.014 0.000 1.144 113 N CA 0.293 53.346 53.050 0.004 0.000 0.952 113 N CB 0.480 38.964 38.487 -0.005 0.000 1.081 113 N HN 0.543 nan 8.380 nan 0.000 0.480 114 L N 1.126 122.362 121.223 0.021 0.000 2.375 114 L HA 0.694 5.066 4.340 0.053 0.000 0.271 114 L C 1.304 178.186 176.870 0.019 0.000 1.107 114 L CA -0.486 54.373 54.840 0.032 0.000 0.806 114 L CB 1.223 43.309 42.059 0.045 0.000 1.146 114 L HN 0.510 nan 8.230 nan 0.000 0.447 115 G N 0.473 109.285 108.800 0.020 0.000 2.570 115 G HA2 0.143 4.135 3.960 0.053 0.000 0.310 115 G HA3 0.143 4.135 3.960 0.053 0.000 0.310 115 G C -0.472 174.434 174.900 0.011 0.000 1.266 115 G CA -0.288 44.816 45.100 0.006 0.000 0.825 115 G HN 0.471 nan 8.290 nan 0.000 0.483 116 D N -0.269 120.128 120.400 -0.005 0.000 2.277 116 D HA 0.017 4.689 4.640 0.053 0.000 0.208 116 D C 1.755 178.045 176.300 -0.017 0.000 0.962 116 D CA 0.790 54.789 54.000 -0.001 0.000 0.865 116 D CB 0.477 41.273 40.800 -0.008 0.000 0.939 116 D HN 0.348 nan 8.370 nan 0.000 0.510 117 K N 0.050 120.420 120.400 -0.049 0.000 2.367 117 K HA 0.162 4.514 4.320 0.053 0.000 0.194 117 K C -0.069 176.517 176.600 -0.024 0.000 1.027 117 K CA 0.158 56.401 56.287 -0.073 0.000 1.075 117 K CB 1.883 34.230 32.500 -0.256 0.000 0.845 117 K HN -0.133 nan 8.250 nan 0.000 0.529 118 V N 2.864 122.778 119.914 0.001 0.000 2.568 118 V HA 0.161 4.313 4.120 0.053 0.000 0.276 118 V C -1.258 174.881 176.094 0.075 0.000 1.002 118 V CA -0.922 61.404 62.300 0.043 0.000 0.879 118 V CB 1.181 33.028 31.823 0.040 0.000 1.040 118 V HN 0.224 nan 8.190 nan 0.000 0.457 119 K N 4.585 125.059 120.400 0.123 0.000 2.508 119 K HA 0.793 5.145 4.320 0.053 0.000 0.260 119 K C -3.232 173.527 176.600 0.264 0.000 0.949 119 K CA -1.992 54.395 56.287 0.166 0.000 0.834 119 K CB 2.820 35.412 32.500 0.154 0.000 1.365 119 K HN 0.243 nan 8.250 nan 0.000 0.437 120 P HA 0.010 nan 4.420 nan 0.000 0.272 120 P C -0.227 177.198 177.300 0.208 0.000 1.223 120 P CA -0.502 62.730 63.100 0.220 0.000 0.784 120 P CB 0.737 32.524 31.700 0.146 0.000 0.923 121 V N 1.129 121.094 119.914 0.085 0.000 3.036 121 V HA 0.259 4.411 4.120 0.053 0.000 0.308 121 V C 0.698 176.701 176.094 -0.152 0.000 1.070 121 V CA -0.683 61.475 62.300 -0.236 0.000 1.056 121 V CB 0.351 31.792 31.823 -0.636 0.000 1.084 121 V HN 0.557 nan 8.190 nan 0.000 0.471 122 Q N 1.653 121.333 119.800 -0.199 0.000 2.296 122 Q HA 0.463 4.835 4.340 0.053 0.000 0.257 122 Q C -1.059 174.863 176.000 -0.129 0.000 0.942 122 Q CA -0.500 55.234 55.803 -0.115 0.000 0.939 122 Q CB 1.013 29.696 28.738 -0.091 0.000 1.198 122 Q HN 0.691 nan 8.270 nan 0.000 0.429 123 L N 2.725 123.902 121.223 -0.077 0.000 2.397 123 L HA 0.354 4.726 4.340 0.053 0.000 0.271 123 L C 0.222 177.065 176.870 -0.045 0.000 1.148 123 L CA -0.587 54.219 54.840 -0.056 0.000 0.825 123 L CB 0.857 42.904 42.059 -0.020 0.000 1.117 123 L HN 0.696 nan 8.230 nan 0.000 0.456 124 A N 3.631 126.428 122.820 -0.039 0.000 2.354 124 A HA 0.317 4.669 4.320 0.053 0.000 0.281 124 A C -0.034 177.545 177.584 -0.009 0.000 1.174 124 A CA -0.588 51.432 52.037 -0.029 0.000 0.828 124 A CB -0.096 18.884 19.000 -0.034 0.000 1.099 124 A HN 0.772 nan 8.150 nan 0.000 0.516 128 c N 2.003 120.599 118.600 -0.006 0.000 2.649 128 c HA 0.361 4.963 4.570 0.053 0.000 0.377 128 c C -1.667 172.418 174.090 -0.008 0.000 1.321 128 c CA -0.579 55.747 56.329 -0.004 0.000 2.368 128 c CB -0.102 42.407 42.510 -0.001 0.000 2.597 128 c HN 0.454 nan 8.230 nan 0.000 0.678 129 P HA 0.221 nan 4.420 nan 0.000 0.275 129 P C -0.853 176.444 177.300 -0.005 0.000 1.227 129 P CA 0.047 63.138 63.100 -0.016 0.000 0.781 129 P CB 0.805 32.489 31.700 -0.027 0.000 0.906 133 G N 2.902 111.726 108.800 0.039 0.000 2.268 133 G HA2 -0.237 3.755 3.960 0.053 0.000 0.240 133 G HA3 -0.237 3.755 3.960 0.053 0.000 0.240 133 G C 0.311 175.224 174.900 0.020 0.000 1.010 133 G CA 0.488 45.606 45.100 0.030 0.000 0.618 133 G HN 0.811 nan 8.290 nan 0.000 0.516 134 Q N 1.280 121.086 119.800 0.009 0.000 2.304 134 Q HA 0.185 4.557 4.340 0.053 0.000 0.315 134 Q C 0.210 176.204 176.000 -0.010 0.000 1.075 134 Q CA 0.805 56.605 55.803 -0.005 0.000 0.988 134 Q CB 0.266 28.994 28.738 -0.017 0.000 1.146 134 Q HN 0.455 nan 8.270 nan 0.000 0.383 135 K N 2.528 122.921 120.400 -0.011 0.000 2.258 135 K HA 0.327 4.679 4.320 0.053 0.000 0.284 135 K C -0.719 175.864 176.600 -0.029 0.000 1.051 135 K CA -0.420 55.858 56.287 -0.014 0.000 0.923 135 K CB 0.868 33.365 32.500 -0.005 0.000 1.046 135 K HN 0.558 nan 8.250 nan 0.000 0.474 136 c N 2.460 121.031 118.600 -0.048 0.000 3.028 136 c HA 0.630 5.232 4.570 0.053 0.000 0.338 136 c C -0.172 173.888 174.090 -0.049 0.000 1.366 136 c CA -0.965 55.326 56.329 -0.063 0.000 1.610 136 c CB 0.911 43.347 42.510 -0.124 0.000 2.063 136 c HN 0.720 nan 8.230 nan 0.000 0.463 137 I N 1.982 122.530 120.570 -0.037 0.000 2.466 137 I HA 0.484 4.686 4.170 0.053 0.000 0.289 137 I C -0.663 175.449 176.117 -0.008 0.000 1.026 137 I CA -0.263 61.032 61.300 -0.009 0.000 1.078 137 I CB 1.232 39.254 38.000 0.035 0.000 1.249 137 I HN 0.599 nan 8.210 nan 0.000 0.429 138 I N 3.584 124.146 120.570 -0.013 0.000 2.493 138 I HA 0.789 4.991 4.170 0.053 0.000 0.298 138 I C -0.169 175.952 176.117 0.008 0.000 0.998 138 I CA -0.275 61.034 61.300 0.013 0.000 1.137 138 I CB 1.994 40.015 38.000 0.036 0.000 1.310 138 I HN 0.565 nan 8.210 nan 0.000 0.445 139 S N 2.993 118.699 115.700 0.009 0.000 2.579 139 S HA 1.023 5.525 4.470 0.053 0.000 0.272 139 S C -0.480 174.052 174.600 -0.113 0.000 1.141 139 S CA -0.262 57.894 58.200 -0.074 0.000 0.843 139 S CB 1.834 64.973 63.200 -0.102 0.000 1.122 139 S HN 1.550 nan 8.310 nan 0.000 0.468 140 G N -0.077 108.573 108.800 -0.250 0.000 2.313 140 G HA2 0.366 4.358 3.960 0.053 0.000 0.296 140 G HA3 0.366 4.358 3.960 0.053 0.000 0.296 140 G C -1.290 173.437 174.900 -0.288 0.000 1.356 140 G CA -0.771 44.176 45.100 -0.255 0.000 0.833 140 G HN 0.653 nan 8.290 nan 0.000 0.552 141 W N 1.214 122.552 121.300 0.064 0.000 3.194 141 W HA 0.387 5.074 4.660 0.045 0.000 0.408 141 W C 1.106 177.726 176.519 0.169 0.000 1.072 141 W CA -0.068 57.329 57.345 0.088 0.000 1.953 141 W CB 0.709 30.221 29.460 0.087 0.000 1.091 141 W HN 0.790 nan 8.180 nan 0.000 0.699 142 G N 0.676 109.646 108.800 0.284 0.000 2.651 142 G HA2 0.120 4.111 3.960 0.053 0.000 0.260 142 G HA3 0.120 4.111 3.960 0.053 0.000 0.260 142 G C 0.105 174.998 174.900 -0.011 0.000 1.216 142 G CA -0.196 45.055 45.100 0.252 0.000 0.913 142 G HN -0.123 nan 8.290 nan 0.000 0.535 143 T N -1.312 112.993 114.554 -0.416 0.000 2.946 143 T HA 0.013 4.395 4.350 0.053 0.000 0.312 143 T C 1.247 175.782 174.700 -0.275 0.000 1.066 143 T CA -0.135 61.562 62.100 -0.673 0.000 1.138 143 T CB 0.624 69.007 68.868 -0.807 0.000 1.014 143 T HN 0.194 nan 8.240 nan 0.000 0.544 144 V N 4.356 124.136 119.914 -0.223 0.000 3.650 144 V HA 0.191 4.343 4.120 0.053 0.000 0.271 144 V C 1.140 177.173 176.094 -0.102 0.000 1.281 144 V CA 1.199 63.429 62.300 -0.118 0.000 1.120 144 V CB -0.260 31.518 31.823 -0.075 0.000 0.856 144 V HN 1.107 nan 8.190 nan 0.000 0.443 145 T N -3.304 111.171 114.554 -0.131 0.000 2.883 145 T HA 0.690 5.072 4.350 0.053 0.000 0.296 145 T C -0.644 173.997 174.700 -0.099 0.000 1.117 145 T CA -0.649 61.396 62.100 -0.092 0.000 1.006 145 T CB 2.318 71.142 68.868 -0.073 0.000 1.191 145 T HN -0.030 nan 8.240 nan 0.000 0.508 146 S N 0.763 116.426 115.700 -0.062 0.000 2.543 146 S HA 0.574 5.076 4.470 0.053 0.000 0.273 146 S C -2.192 172.393 174.600 -0.026 0.000 1.152 146 S CA -1.101 57.070 58.200 -0.048 0.000 0.910 146 S CB 1.805 64.981 63.200 -0.040 0.000 1.105 146 S HN 0.740 nan 8.310 nan 0.000 0.465 147 P HA 0.050 nan 4.420 nan 0.000 0.241 147 P C -0.102 177.187 177.300 -0.019 0.000 1.191 147 P CA 0.108 63.200 63.100 -0.013 0.000 0.771 147 P CB 0.194 31.895 31.700 0.002 0.000 0.929 148 Q N 1.376 121.161 119.800 -0.025 0.000 2.311 148 Q HA 0.068 4.439 4.340 0.053 0.000 0.272 148 Q C -0.156 175.807 176.000 -0.062 0.000 1.012 148 Q CA 0.647 56.435 55.803 -0.025 0.000 0.891 148 Q CB 0.651 29.376 28.738 -0.021 0.000 1.201 148 Q HN 0.331 nan 8.270 nan 0.000 0.391 149 E N 2.796 122.971 120.200 -0.041 0.000 2.152 149 E HA 0.149 4.530 4.350 0.053 0.000 0.285 149 E C -0.559 175.975 176.600 -0.110 0.000 1.043 149 E CA -0.088 56.242 56.400 -0.115 0.000 0.839 149 E CB 0.590 30.346 29.700 0.093 0.000 1.069 149 E HN 0.299 nan 8.360 nan 0.000 0.399 150 N N 4.139 122.674 118.700 -0.275 0.000 2.648 150 N HA 0.155 4.927 4.740 0.053 0.000 0.261 150 N C -1.406 173.975 175.510 -0.216 0.000 1.138 150 N CA -0.334 52.635 53.050 -0.134 0.000 0.804 150 N CB 0.631 39.068 38.487 -0.084 0.000 1.237 150 N HN 0.281 nan 8.380 nan 0.000 0.532 151 F N 3.128 123.101 119.950 0.039 0.000 2.444 151 F HA 0.302 4.858 4.527 0.048 0.000 0.360 151 F C -1.044 174.797 175.800 0.069 0.000 1.106 151 F CA -1.252 56.782 58.000 0.057 0.000 1.170 151 F CB 0.468 39.501 39.000 0.055 0.000 1.113 151 F HN 0.208 nan 8.300 nan 0.000 0.521 152 P HA 0.044 nan 4.420 nan 0.000 0.274 152 P C -0.055 177.385 177.300 0.232 0.000 1.237 152 P CA -0.340 62.859 63.100 0.164 0.000 0.793 152 P CB 1.182 32.945 31.700 0.104 0.000 0.977 153 N N -0.197 118.602 118.700 0.166 0.000 2.409 153 N HA -0.012 4.760 4.740 0.053 0.000 0.174 153 N C -0.089 175.546 175.510 0.209 0.000 1.037 153 N CA 0.389 53.535 53.050 0.161 0.000 0.898 153 N CB 0.406 38.947 38.487 0.089 0.000 1.010 153 N HN 0.547 nan 8.380 nan 0.000 0.445 154 T N -0.418 114.214 114.554 0.129 0.000 2.918 154 T HA 0.382 4.763 4.350 0.053 0.000 0.286 154 T C -0.092 174.514 174.700 -0.157 0.000 1.026 154 T CA -0.865 61.203 62.100 -0.053 0.000 1.031 154 T CB 2.248 70.967 68.868 -0.248 0.000 1.046 154 T HN -0.022 nan 8.240 nan 0.000 0.479 155 L N 2.523 123.466 121.223 -0.467 0.000 2.540 155 L HA 0.302 4.674 4.340 0.053 0.000 0.276 155 L C -0.266 176.359 176.870 -0.409 0.000 1.212 155 L CA 0.418 54.770 54.840 -0.813 0.000 0.893 155 L CB -0.543 41.055 42.059 -0.769 0.000 1.138 155 L HN 0.686 nan 8.230 nan 0.000 0.491 156 N N 2.842 121.327 118.700 -0.358 0.000 2.430 156 N HA 0.614 5.386 4.740 0.053 0.000 0.298 156 N C -1.275 174.140 175.510 -0.158 0.000 1.130 156 N CA -0.320 52.620 53.050 -0.182 0.000 0.894 156 N CB 1.333 39.748 38.487 -0.120 0.000 1.209 156 N HN 0.592 nan 8.380 nan 0.000 0.503 157 c N 0.795 119.340 118.600 -0.092 0.000 2.712 157 c HA 0.950 5.552 4.570 0.053 0.000 0.308 157 c C -0.612 173.455 174.090 -0.038 0.000 1.201 157 c CA -0.434 55.858 56.329 -0.062 0.000 1.554 157 c CB 0.826 43.307 42.510 -0.049 0.000 2.117 157 c HN 0.780 nan 8.230 nan 0.000 0.480 158 A N 1.604 124.408 122.820 -0.026 0.000 2.574 158 A HA 0.734 5.086 4.320 0.053 0.000 0.297 158 A C -1.300 176.275 177.584 -0.015 0.000 1.062 158 A CA -0.413 51.613 52.037 -0.018 0.000 0.686 158 A CB 1.060 20.049 19.000 -0.017 0.000 1.285 158 A HN 0.847 nan 8.150 nan 0.000 0.403 159 E N 1.166 121.358 120.200 -0.012 0.000 2.200 159 E HA 0.579 4.961 4.350 0.053 0.000 0.283 159 E C -1.275 175.315 176.600 -0.017 0.000 1.015 159 E CA -0.296 56.096 56.400 -0.013 0.000 0.819 159 E CB 1.178 30.875 29.700 -0.006 0.000 1.081 159 E HN 0.452 nan 8.360 nan 0.000 0.397 160 V N 4.166 124.059 119.914 -0.035 0.000 3.074 160 V HA 0.466 4.618 4.120 0.053 0.000 0.314 160 V C -0.780 175.289 176.094 -0.043 0.000 1.117 160 V CA -0.811 61.460 62.300 -0.048 0.000 1.014 160 V CB 2.441 34.209 31.823 -0.091 0.000 1.057 160 V HN 0.668 nan 8.190 nan 0.000 0.438 161 K N 2.592 122.983 120.400 -0.014 0.000 2.318 161 K HA 0.574 4.926 4.320 0.053 0.000 0.249 161 K C -1.240 175.386 176.600 0.042 0.000 0.942 161 K CA -0.896 55.411 56.287 0.034 0.000 0.808 161 K CB 2.118 34.682 32.500 0.108 0.000 1.189 161 K HN 0.357 nan 8.250 nan 0.000 0.428 162 I N 3.522 124.116 120.570 0.039 0.000 2.505 162 I HA 0.005 4.207 4.170 0.053 0.000 0.287 162 I C 0.234 176.483 176.117 0.221 0.000 1.104 162 I CA 0.104 61.434 61.300 0.051 0.000 1.387 162 I CB -0.810 37.197 38.000 0.011 0.000 1.404 162 I HN 0.380 nan 8.210 nan 0.000 0.528 163 Y N 4.222 124.516 120.300 -0.010 0.000 2.295 163 Y HA 0.170 4.756 4.550 0.059 0.000 0.331 163 Y C 1.262 177.163 175.900 0.001 0.000 1.311 163 Y CA -1.368 56.731 58.100 -0.002 0.000 1.430 163 Y CB 0.666 39.130 38.460 0.008 0.000 1.339 163 Y HN 0.585 nan 8.280 nan 0.000 0.552 164 S N 0.245 116.019 115.700 0.123 0.000 2.601 164 S HA 0.125 4.627 4.470 0.053 0.000 0.271 164 S C 0.807 175.458 174.600 0.084 0.000 1.305 164 S CA -0.727 57.511 58.200 0.063 0.000 1.022 164 S CB 1.373 64.576 63.200 0.006 0.000 0.940 164 S HN 0.626 nan 8.310 nan 0.000 0.525 165 Q N 1.567 121.406 119.800 0.064 0.000 2.170 165 Q HA -0.140 4.232 4.340 0.053 0.000 0.203 165 Q C 2.011 178.049 176.000 0.063 0.000 0.976 165 Q CA 2.143 57.987 55.803 0.068 0.000 0.858 165 Q CB -0.297 28.473 28.738 0.052 0.000 0.907 165 Q HN 0.900 nan 8.270 nan 0.000 0.433 166 N N -0.358 118.366 118.700 0.040 0.000 2.216 166 N HA -0.189 4.583 4.740 0.053 0.000 0.183 166 N C 1.519 177.044 175.510 0.024 0.000 1.017 166 N CA 1.148 54.215 53.050 0.028 0.000 0.861 166 N CB -0.366 38.127 38.487 0.010 0.000 0.986 166 N HN 0.190 nan 8.380 nan 0.000 0.428 167 K N 0.624 121.034 120.400 0.016 0.000 2.217 167 K HA -0.014 4.338 4.320 0.053 0.000 0.202 167 K C 2.156 178.796 176.600 0.067 0.000 1.051 167 K CA 0.581 56.866 56.287 -0.003 0.000 0.952 167 K CB -0.127 32.321 32.500 -0.087 0.000 0.736 167 K HN 0.215 nan 8.250 nan 0.000 0.453 168 c N 1.372 120.044 118.600 0.121 0.000 2.466 168 c HA 0.021 4.623 4.570 0.053 0.000 0.278 168 c C 2.113 176.298 174.090 0.159 0.000 1.288 168 c CA 0.866 57.297 56.329 0.171 0.000 1.722 168 c CB -0.509 42.099 42.510 0.162 0.000 2.017 168 c HN 0.512 nan 8.230 nan 0.000 0.488 169 E N 0.069 120.340 120.200 0.118 0.000 2.106 169 E HA -0.227 4.155 4.350 0.053 0.000 0.192 169 E C 2.267 178.915 176.600 0.080 0.000 0.984 169 E CA 1.103 57.574 56.400 0.118 0.000 0.806 169 E CB -0.240 29.512 29.700 0.086 0.000 0.750 169 E HN 0.582 nan 8.360 nan 0.000 0.458 170 R N 1.031 121.551 120.500 0.033 0.000 2.115 170 R HA -0.069 4.303 4.340 0.053 0.000 0.230 170 R C 2.040 178.304 176.300 -0.059 0.000 1.111 170 R CA 1.276 57.373 56.100 -0.005 0.000 0.976 170 R CB -0.157 30.131 30.300 -0.019 0.000 0.870 170 R HN 0.130 nan 8.270 nan 0.000 0.445 171 A N -0.771 121.980 122.820 -0.115 0.000 2.014 171 A HA -0.032 4.320 4.320 0.053 0.000 0.218 171 A C 0.039 177.246 177.584 -0.628 0.000 1.163 171 A CA 0.762 52.569 52.037 -0.382 0.000 0.652 171 A CB -0.004 18.725 19.000 -0.451 0.000 0.808 171 A HN 0.431 nan 8.150 nan 0.000 0.449 172 Y N -1.243 119.107 120.300 0.082 0.000 2.497 172 Y HA 0.319 4.903 4.550 0.057 0.000 0.333 172 Y C -2.783 173.194 175.900 0.127 0.000 1.046 172 Y CA -3.243 54.942 58.100 0.142 0.000 1.160 172 Y CB 0.036 38.646 38.460 0.249 0.000 1.123 172 Y HN 0.042 nan 8.280 nan 0.000 0.638 173 P HA -0.021 nan 4.420 nan 0.000 0.255 173 P C 1.051 178.426 177.300 0.125 0.000 1.151 173 P CA 2.133 65.304 63.100 0.118 0.000 0.767 173 P CB 0.283 32.027 31.700 0.073 0.000 0.736 174 G N 3.240 112.106 108.800 0.110 0.000 2.155 174 G HA2 -0.333 3.659 3.960 0.053 0.000 0.257 174 G HA3 -0.333 3.659 3.960 0.053 0.000 0.257 174 G C 0.839 175.797 174.900 0.096 0.000 0.983 174 G CA 0.403 45.555 45.100 0.085 0.000 0.676 174 G HN 0.546 nan 8.290 nan 0.000 0.528 175 K N -0.799 119.700 120.400 0.166 0.000 2.380 175 K HA 0.323 4.675 4.320 0.053 0.000 0.198 175 K C 0.716 177.454 176.600 0.230 0.000 1.070 175 K CA -0.174 56.220 56.287 0.177 0.000 1.040 175 K CB 0.744 33.399 32.500 0.258 0.000 0.903 175 K HN 0.328 nan 8.250 nan 0.000 0.549 176 I N 2.853 123.556 120.570 0.221 0.000 2.342 176 I HA 0.091 4.293 4.170 0.053 0.000 0.291 176 I C 0.813 176.998 176.117 0.114 0.000 1.010 176 I CA -0.015 61.400 61.300 0.192 0.000 1.308 176 I CB 0.694 38.800 38.000 0.177 0.000 1.400 176 I HN 0.082 nan 8.210 nan 0.000 0.488 177 T N 2.068 116.677 114.554 0.092 0.000 2.927 177 T HA 0.322 4.704 4.350 0.053 0.000 0.286 177 T C 0.980 175.705 174.700 0.041 0.000 1.040 177 T CA -0.644 61.482 62.100 0.043 0.000 1.010 177 T CB 1.905 70.769 68.868 -0.005 0.000 1.177 177 T HN 0.614 nan 8.240 nan 0.000 0.546 178 E N 0.051 120.262 120.200 0.018 0.000 2.478 178 E HA 0.033 4.415 4.350 0.053 0.000 0.198 178 E C 1.334 177.935 176.600 0.002 0.000 1.046 178 E CA 0.927 57.333 56.400 0.010 0.000 0.870 178 E CB -0.780 28.917 29.700 -0.006 0.000 0.818 178 E HN 0.867 nan 8.360 nan 0.000 0.527 179 G N 0.662 109.471 108.800 0.016 0.000 3.434 179 G HA2 0.363 4.355 3.960 0.053 0.000 0.258 179 G HA3 0.363 4.355 3.960 0.053 0.000 0.258 179 G C 0.219 175.213 174.900 0.157 0.000 1.128 179 G CA -0.404 44.738 45.100 0.070 0.000 0.792 179 G HN 0.076 nan 8.290 nan 0.000 0.539 180 M N -0.155 119.509 119.600 0.106 0.000 2.572 180 M HA 0.600 5.111 4.480 0.053 0.000 0.299 180 M C -1.565 174.784 176.300 0.082 0.000 1.205 180 M CA -0.939 54.426 55.300 0.109 0.000 0.876 180 M CB 3.431 36.103 32.600 0.120 0.000 1.728 180 M HN -0.169 nan 8.290 nan 0.000 0.458 181 V N 1.184 121.145 119.914 0.078 0.000 2.777 181 V HA 0.490 4.641 4.120 0.053 0.000 0.306 181 V C -1.317 174.825 176.094 0.080 0.000 1.112 181 V CA -0.515 61.828 62.300 0.070 0.000 0.917 181 V CB 1.841 33.698 31.823 0.056 0.000 1.018 181 V HN 1.056 nan 8.190 nan 0.000 0.426 182 c N 5.226 123.856 118.600 0.051 0.000 2.459 182 c HA 0.965 5.567 4.570 0.053 0.000 0.374 182 c C 0.632 174.659 174.090 -0.105 0.000 1.241 182 c CA 0.366 56.692 56.329 -0.005 0.000 2.352 182 c CB 0.574 43.105 42.510 0.036 0.000 2.490 182 c HN 1.216 nan 8.230 nan 0.000 0.583 183 A N 1.411 124.077 122.820 -0.256 0.000 2.594 183 A HA 0.972 5.324 4.320 0.053 0.000 0.295 183 A C -0.411 176.812 177.584 -0.602 0.000 1.071 183 A CA 0.259 52.040 52.037 -0.427 0.000 0.685 183 A CB 1.356 20.158 19.000 -0.331 0.000 1.285 183 A HN 1.619 nan 8.150 nan 0.000 0.405 184 G N -0.923 107.513 108.800 -0.607 0.000 2.427 184 G HA2 0.700 4.692 3.960 0.053 0.000 0.306 184 G HA3 0.700 4.692 3.960 0.053 0.000 0.306 184 G C -0.374 174.519 174.900 -0.012 0.000 1.280 184 G CA 0.773 45.671 45.100 -0.337 0.000 0.837 184 G HN 1.820 nan 8.290 nan 0.000 0.482 185 S N -1.673 114.079 115.700 0.087 0.000 3.939 185 S HA 0.375 4.877 4.470 0.053 0.000 0.302 185 S C 0.967 175.637 174.600 0.117 0.000 1.108 185 S CA 1.108 59.374 58.200 0.111 0.000 1.225 185 S CB -0.051 63.176 63.200 0.045 0.000 1.467 185 S HN 1.962 nan 8.310 nan 0.000 0.735 186 N N 0.706 119.425 118.700 0.031 0.000 2.139 186 N HA -0.150 4.622 4.740 0.053 0.000 0.233 186 N C 0.918 176.438 175.510 0.016 0.000 1.321 186 N CA 2.064 55.125 53.050 0.018 0.000 0.801 186 N CB -1.621 36.873 38.487 0.012 0.000 1.254 186 N HN 1.623 nan 8.380 nan 0.000 0.625 187 G N -2.926 105.889 108.800 0.025 0.000 2.157 187 G HA2 -0.129 3.863 3.960 0.053 0.000 0.248 187 G HA3 -0.129 3.863 3.960 0.053 0.000 0.248 187 G C 0.264 175.168 174.900 0.006 0.000 0.979 187 G CA 0.345 45.455 45.100 0.016 0.000 0.650 187 G HN 1.312 nan 8.290 nan 0.000 0.529 188 A N -0.211 122.613 122.820 0.007 0.000 2.520 188 A HA 0.552 4.904 4.320 0.053 0.000 0.245 188 A C 0.323 177.904 177.584 -0.005 0.000 1.072 188 A CA 1.335 53.370 52.037 -0.002 0.000 0.761 188 A CB 0.440 19.439 19.000 -0.002 0.000 1.004 188 A HN 0.757 nan 8.150 nan 0.000 0.499 189 D N -0.291 120.105 120.400 -0.006 0.000 2.653 189 D HA 0.509 5.181 4.640 0.053 0.000 0.258 189 D C -0.233 176.069 176.300 0.003 0.000 1.252 189 D CA 0.279 54.278 54.000 -0.003 0.000 0.777 189 D CB 1.290 42.078 40.800 -0.020 0.000 1.339 189 D HN 0.613 nan 8.370 nan 0.000 0.422 190 T N -1.377 113.183 114.554 0.009 0.000 2.902 190 T HA 0.695 5.077 4.350 0.053 0.000 0.280 190 T C 0.225 174.906 174.700 -0.031 0.000 0.992 190 T CA -0.491 61.611 62.100 0.003 0.000 1.015 190 T CB 1.348 70.221 68.868 0.008 0.000 1.044 190 T HN 0.538 nan 8.240 nan 0.000 0.520 191 C N 0.088 119.379 119.300 -0.016 0.000 3.251 191 C HA 0.541 5.032 4.460 0.053 0.000 0.376 191 C C -0.889 174.116 174.990 0.024 0.000 1.791 191 C CA -0.640 58.367 59.018 -0.018 0.000 1.163 191 C CB 1.228 28.940 27.740 -0.047 0.000 2.128 191 C HN 1.098 nan 8.230 nan 0.000 0.429 192 Q N 0.562 120.384 119.800 0.036 0.000 2.478 192 Q HA 0.381 4.753 4.340 0.053 0.000 0.323 192 Q C 0.958 177.110 176.000 0.253 0.000 1.087 192 Q CA 2.391 58.274 55.803 0.133 0.000 1.056 192 Q CB -0.152 28.682 28.738 0.161 0.000 1.018 192 Q HN 1.746 nan 8.270 nan 0.000 0.387 193 G N 3.757 112.698 108.800 0.236 0.000 2.232 193 G HA2 -0.228 3.764 3.960 0.053 0.000 0.226 193 G HA3 -0.228 3.764 3.960 0.053 0.000 0.226 193 G C 0.530 175.538 174.900 0.181 0.000 0.996 193 G CA 0.193 45.441 45.100 0.246 0.000 0.626 193 G HN 0.670 nan 8.290 nan 0.000 0.509 194 D N 1.033 121.519 120.400 0.143 0.000 2.333 194 D HA 0.170 4.842 4.640 0.053 0.000 0.208 194 D C 1.412 177.770 176.300 0.097 0.000 0.984 194 D CA 0.755 54.824 54.000 0.114 0.000 0.873 194 D CB 0.040 40.884 40.800 0.074 0.000 0.935 194 D HN 0.366 nan 8.370 nan 0.000 0.521 195 S N -0.472 115.282 115.700 0.091 0.000 2.573 195 S HA 0.250 4.752 4.470 0.053 0.000 0.297 195 S C 1.563 176.184 174.600 0.035 0.000 1.280 195 S CA 0.895 59.145 58.200 0.083 0.000 1.061 195 S CB 0.819 64.113 63.200 0.157 0.000 0.812 195 S HN 0.487 nan 8.310 nan 0.000 0.500 196 G N 2.109 110.928 108.800 0.033 0.000 2.225 196 G HA2 -0.199 3.793 3.960 0.053 0.000 0.254 196 G HA3 -0.199 3.793 3.960 0.053 0.000 0.254 196 G C 0.473 175.430 174.900 0.094 0.000 0.988 196 G CA 0.066 45.182 45.100 0.027 0.000 0.625 196 G HN 1.130 nan 8.290 nan 0.000 0.527 197 G N 0.774 109.646 108.800 0.119 0.000 2.611 197 G HA2 0.583 4.575 3.960 0.053 0.000 0.273 197 G HA3 0.583 4.575 3.960 0.053 0.000 0.273 197 G C -1.898 173.101 174.900 0.164 0.000 1.305 197 G CA -0.129 45.062 45.100 0.152 0.000 1.010 197 G HN 0.397 nan 8.290 nan 0.000 0.509 198 P HA 0.288 nan 4.420 nan 0.000 0.284 198 P C -0.942 176.417 177.300 0.098 0.000 1.258 198 P CA -0.451 62.737 63.100 0.147 0.000 0.824 198 P CB 1.965 33.801 31.700 0.226 0.000 1.038 199 L N 3.137 124.364 121.223 0.006 0.000 2.388 199 L HA 0.365 4.736 4.340 0.053 0.000 0.267 199 L C -1.349 175.449 176.870 -0.120 0.000 0.995 199 L CA -0.831 53.924 54.840 -0.142 0.000 0.864 199 L CB 1.409 43.261 42.059 -0.345 0.000 1.216 199 L HN 0.063 nan 8.230 nan 0.000 0.430 200 V N 3.675 123.542 119.914 -0.079 0.000 2.417 200 V HA 0.444 4.596 4.120 0.053 0.000 0.291 200 V C -0.239 175.814 176.094 -0.069 0.000 1.024 200 V CA -0.478 61.770 62.300 -0.085 0.000 0.861 200 V CB 1.609 33.415 31.823 -0.029 0.000 0.985 200 V HN 0.813 nan 8.190 nan 0.000 0.436 201 c N 3.368 121.918 118.600 -0.083 0.000 2.364 201 c HA 0.525 5.127 4.570 0.053 0.000 0.324 201 c C 0.007 174.068 174.090 -0.048 0.000 1.234 201 c CA -0.914 55.379 56.329 -0.060 0.000 1.417 201 c CB 0.398 42.868 42.510 -0.068 0.000 2.101 201 c HN 0.975 nan 8.230 nan 0.000 0.466 202 D N 2.378 122.764 120.400 -0.024 0.000 2.697 202 D HA -0.067 4.604 4.640 0.053 0.000 0.238 202 D C 0.814 177.101 176.300 -0.023 0.000 1.152 202 D CA 2.428 56.420 54.000 -0.015 0.000 0.666 202 D CB -1.054 39.736 40.800 -0.018 0.000 1.037 202 D HN 1.639 nan 8.370 nan 0.000 0.423 209 L N 3.276 124.357 121.223 -0.236 0.000 2.407 209 L HA 0.162 4.533 4.340 0.053 0.000 0.282 209 L C 0.843 177.654 176.870 -0.098 0.000 1.110 209 L CA 0.837 55.563 54.840 -0.190 0.000 0.863 209 L CB 0.285 42.232 42.059 -0.188 0.000 1.207 209 L HN 0.628 nan 8.230 nan 0.000 0.454 210 Q N 3.468 123.214 119.800 -0.089 0.000 2.392 210 Q HA 0.396 4.768 4.340 0.053 0.000 0.219 210 Q C 0.534 176.520 176.000 -0.024 0.000 0.895 210 Q CA 0.651 56.420 55.803 -0.057 0.000 0.929 210 Q CB 1.173 29.861 28.738 -0.082 0.000 1.077 210 Q HN 0.793 nan 8.270 nan 0.000 0.532 211 G N -0.194 108.591 108.800 -0.026 0.000 2.660 211 G HA2 0.540 4.532 3.960 0.053 0.000 0.290 211 G HA3 0.540 4.532 3.960 0.053 0.000 0.290 211 G C -1.527 173.439 174.900 0.109 0.000 1.432 211 G CA -0.419 44.715 45.100 0.056 0.000 0.807 211 G HN -0.038 nan 8.290 nan 0.000 0.485 212 I N 1.698 122.373 120.570 0.176 0.000 2.410 212 I HA 0.280 4.481 4.170 0.053 0.000 0.286 212 I C 0.888 177.130 176.117 0.209 0.000 1.009 212 I CA -0.523 60.875 61.300 0.162 0.000 1.111 212 I CB 1.205 39.261 38.000 0.094 0.000 1.262 212 I HN 0.618 nan 8.210 nan 0.000 0.443 213 T N 2.919 117.616 114.554 0.238 0.000 2.792 213 T HA 0.053 4.435 4.350 0.053 0.000 0.286 213 T C 0.888 175.561 174.700 -0.045 0.000 0.970 213 T CA 0.586 62.691 62.100 0.008 0.000 1.187 213 T CB 0.640 69.530 68.868 0.037 0.000 0.915 213 T HN 0.684 nan 8.240 nan 0.000 0.529 214 S N 3.976 119.579 115.700 -0.162 0.000 2.583 214 S HA 0.483 4.984 4.470 0.053 0.000 0.203 214 S C 0.092 174.749 174.600 0.095 0.000 0.952 214 S CA -0.037 58.206 58.200 0.072 0.000 0.887 214 S CB 0.045 63.351 63.200 0.176 0.000 0.857 214 S HN 0.922 nan 8.310 nan 0.000 0.611 215 W N -0.174 120.903 121.300 -0.372 0.000 3.098 215 W HA 0.725 5.413 4.660 0.047 0.000 0.367 215 W C -0.096 176.162 176.519 -0.435 0.000 1.163 215 W CA -0.472 56.611 57.345 -0.436 0.000 1.113 215 W CB 0.252 29.284 29.460 -0.715 0.000 1.501 215 W HN 0.511 nan 8.180 nan 0.000 0.598 216 G N 0.016 108.704 108.800 -0.186 0.000 2.578 216 G HA2 0.413 4.404 3.960 0.053 0.000 0.302 216 G HA3 0.413 4.404 3.960 0.053 0.000 0.302 216 G C -1.697 173.214 174.900 0.019 0.000 1.243 216 G CA -0.330 44.602 45.100 -0.281 0.000 0.843 216 G HN 0.624 nan 8.290 nan 0.000 0.486 217 S N -1.240 114.514 115.700 0.090 0.000 2.758 217 S HA 0.651 5.153 4.470 0.053 0.000 0.292 217 S C -1.607 173.045 174.600 0.088 0.000 1.131 217 S CA -0.357 57.945 58.200 0.170 0.000 0.997 217 S CB 1.801 65.116 63.200 0.191 0.000 1.111 217 S HN 0.558 nan 8.310 nan 0.000 0.552 218 D N 0.903 121.353 120.400 0.084 0.000 2.686 218 D HA 0.514 5.185 4.640 0.053 0.000 0.249 218 D C -1.668 174.656 176.300 0.041 0.000 1.260 218 D CA -1.258 52.773 54.000 0.052 0.000 0.910 218 D CB 1.582 42.414 40.800 0.054 0.000 1.323 218 D HN 0.381 nan 8.370 nan 0.000 0.561 219 P HA 0.310 nan 4.420 nan 0.000 0.338 219 P C 0.618 177.925 177.300 0.013 0.000 1.417 219 P CA 0.232 63.341 63.100 0.015 0.000 0.868 219 P CB -0.128 31.575 31.700 0.005 0.000 2.131 220 G N -0.561 108.233 108.800 -0.010 0.000 2.233 220 G HA2 -0.191 3.801 3.960 0.053 0.000 0.270 220 G HA3 -0.191 3.801 3.960 0.053 0.000 0.270 220 G C 0.050 174.953 174.900 0.005 0.000 1.011 220 G CA 0.311 45.408 45.100 -0.005 0.000 0.762 220 G HN 0.510 nan 8.290 nan 0.000 0.511 221 K N -0.254 120.151 120.400 0.010 0.000 2.316 221 K HA 0.366 4.717 4.320 0.053 0.000 0.267 221 K C -1.469 175.151 176.600 0.033 0.000 1.025 221 K CA -2.339 53.957 56.287 0.015 0.000 0.896 221 K CB 1.958 34.462 32.500 0.007 0.000 1.124 221 K HN -0.065 nan 8.250 nan 0.000 0.451 222 P HA -0.256 nan 4.420 nan 0.000 0.217 222 P C 1.015 178.400 177.300 0.141 0.000 1.151 222 P CA 1.421 64.588 63.100 0.112 0.000 0.849 222 P CB 0.411 32.158 31.700 0.078 0.000 0.787 223 E N -0.905 119.327 120.200 0.055 0.000 2.358 223 E HA -0.085 4.297 4.350 0.053 0.000 0.195 223 E C 0.450 177.035 176.600 -0.026 0.000 1.010 223 E CA 1.058 57.468 56.400 0.015 0.000 0.856 223 E CB -0.293 29.392 29.700 -0.024 0.000 0.795 223 E HN 0.137 nan 8.360 nan 0.000 0.504 224 K N 2.399 122.786 120.400 -0.022 0.000 2.800 224 K HA 0.329 4.681 4.320 0.053 0.000 0.185 224 K C -2.466 174.148 176.600 0.024 0.000 1.082 224 K CA -2.142 54.093 56.287 -0.087 0.000 0.978 224 K CB 1.538 34.002 32.500 -0.060 0.000 1.364 224 K HN 0.174 nan 8.250 nan 0.000 0.592 225 P HA 0.009 nan 4.420 nan 0.000 0.271 225 P C 0.383 177.640 177.300 -0.072 0.000 1.233 225 P CA -0.120 62.950 63.100 -0.051 0.000 0.789 225 P CB 0.845 32.397 31.700 -0.247 0.000 0.951 226 G N 0.155 108.851 108.800 -0.174 0.000 2.432 226 G HA2 0.418 4.409 3.960 0.053 0.000 0.257 226 G HA3 0.418 4.409 3.960 0.053 0.000 0.257 226 G C -0.468 174.096 174.900 -0.561 0.000 1.238 226 G CA -0.428 44.446 45.100 -0.375 0.000 0.838 226 G HN 0.343 nan 8.290 nan 0.000 0.547 227 V N 1.920 121.245 119.914 -0.981 0.000 2.532 227 V HA 0.459 4.610 4.120 0.053 0.000 0.295 227 V C -0.817 174.726 176.094 -0.917 0.000 1.041 227 V CA -0.543 61.186 62.300 -0.952 0.000 0.926 227 V CB 0.970 31.820 31.823 -1.623 0.000 0.992 227 V HN 0.620 nan 8.190 nan 0.000 0.457 228 Y N 0.525 120.669 120.300 -0.260 0.000 2.499 228 Y HA 0.448 5.015 4.550 0.029 0.000 0.347 228 Y C 0.688 176.571 175.900 -0.029 0.000 0.987 228 Y CA -0.899 57.132 58.100 -0.116 0.000 1.044 228 Y CB 1.838 40.244 38.460 -0.090 0.000 1.245 228 Y HN 0.500 nan 8.280 nan 0.000 0.461 229 T N 3.267 117.912 114.554 0.152 0.000 2.752 229 T HA 0.075 4.457 4.350 0.053 0.000 0.295 229 T C 0.028 174.839 174.700 0.185 0.000 0.923 229 T CA -0.519 61.666 62.100 0.142 0.000 1.112 229 T CB -0.127 68.767 68.868 0.042 0.000 0.884 229 T HN 0.347 nan 8.240 nan 0.000 0.525 230 K N 4.733 125.260 120.400 0.212 0.000 2.382 230 K HA 0.067 4.419 4.320 0.053 0.000 0.286 230 K C 1.129 177.872 176.600 0.240 0.000 1.062 230 K CA -0.499 55.892 56.287 0.173 0.000 1.000 230 K CB 0.149 32.720 32.500 0.118 0.000 0.954 230 K HN 0.443 nan 8.250 nan 0.000 0.470 231 I N 4.015 124.688 120.570 0.171 0.000 2.226 231 I HA -0.328 3.874 4.170 0.053 0.000 0.245 231 I C 2.485 178.696 176.117 0.156 0.000 1.100 231 I CA 1.060 62.471 61.300 0.185 0.000 1.374 231 I CB -1.484 36.574 38.000 0.097 0.000 1.057 231 I HN 0.834 nan 8.210 nan 0.000 0.413 232 c N 0.902 119.549 118.600 0.079 0.000 2.403 232 c HA -0.149 4.453 4.570 0.053 0.000 0.282 232 c C 2.823 176.912 174.090 -0.001 0.000 1.297 232 c CA 0.510 56.859 56.329 0.035 0.000 1.785 232 c CB -1.228 41.289 42.510 0.011 0.000 1.963 232 c HN 0.436 nan 8.230 nan 0.000 0.507 233 R N -0.084 120.383 120.500 -0.055 0.000 2.153 233 R HA 0.019 4.391 4.340 0.053 0.000 0.218 233 R C 1.011 177.075 176.300 -0.393 0.000 1.072 233 R CA 1.351 57.288 56.100 -0.272 0.000 0.990 233 R CB -0.405 29.630 30.300 -0.441 0.000 0.889 233 R HN 0.763 nan 8.270 nan 0.000 0.452 234 Y N -0.439 119.919 120.300 0.095 0.000 2.467 234 Y HA 0.104 4.685 4.550 0.052 0.000 0.250 234 Y C 1.951 177.987 175.900 0.226 0.000 1.155 234 Y CA 0.508 58.713 58.100 0.175 0.000 1.249 234 Y CB 0.373 38.936 38.460 0.171 0.000 1.146 234 Y HN 0.042 nan 8.280 nan 0.000 0.524 235 T N -3.819 110.870 114.554 0.226 0.000 2.849 235 T HA -0.195 4.187 4.350 0.053 0.000 0.270 235 T C 1.887 176.662 174.700 0.126 0.000 1.066 235 T CA 1.952 64.144 62.100 0.152 0.000 1.130 235 T CB -0.556 68.357 68.868 0.076 0.000 0.864 235 T HN 0.221 nan 8.240 nan 0.000 0.481 236 T N 0.382 115.021 114.554 0.141 0.000 2.737 236 T HA -0.054 4.328 4.350 0.053 0.000 0.265 236 T C 1.339 176.130 174.700 0.151 0.000 1.038 236 T CA 1.368 63.535 62.100 0.112 0.000 1.144 236 T CB -0.521 68.408 68.868 0.102 0.000 0.866 236 T HN 0.701 nan 8.240 nan 0.000 0.434 237 W N 1.732 123.076 121.300 0.073 0.000 2.355 237 W HA -0.073 4.598 4.660 0.018 0.000 0.309 237 W C 1.732 178.257 176.519 0.010 0.000 1.206 237 W CA 0.878 58.268 57.345 0.074 0.000 1.284 237 W CB -0.562 29.027 29.460 0.216 0.000 1.145 237 W HN 0.194 nan 8.180 nan 0.000 0.502 238 I N 1.043 121.663 120.570 0.083 0.000 2.118 238 I HA -0.398 3.804 4.170 0.053 0.000 0.241 238 I C 2.448 178.332 176.117 -0.388 0.000 1.070 238 I CA 2.044 63.200 61.300 -0.241 0.000 1.327 238 I CB -0.733 37.292 38.000 0.041 0.000 1.034 238 I HN -0.019 nan 8.210 nan 0.000 0.405 239 K N 0.659 120.928 120.400 -0.217 0.000 2.057 239 K HA -0.220 4.132 4.320 0.053 0.000 0.206 239 K C 2.171 178.608 176.600 -0.271 0.000 1.050 239 K CA 1.328 57.479 56.287 -0.227 0.000 0.935 239 K CB -0.188 32.242 32.500 -0.117 0.000 0.715 239 K HN 0.089 nan 8.250 nan 0.000 0.439 240 K N 0.765 121.026 120.400 -0.232 0.000 2.113 240 K HA -0.139 4.213 4.320 0.053 0.000 0.208 240 K C 1.811 178.223 176.600 -0.313 0.000 1.047 240 K CA 1.869 58.028 56.287 -0.213 0.000 0.928 240 K CB -0.063 32.351 32.500 -0.143 0.000 0.716 240 K HN 0.055 nan 8.250 nan 0.000 0.446 241 T N 0.486 114.726 114.554 -0.524 0.000 2.857 241 T HA -0.033 4.349 4.350 0.053 0.000 0.266 241 T C 1.718 176.020 174.700 -0.664 0.000 1.048 241 T CA 1.361 63.096 62.100 -0.609 0.000 1.139 241 T CB -0.067 68.238 68.868 -0.937 0.000 0.874 241 T HN 0.213 nan 8.240 nan 0.000 0.455 242 M N 0.661 119.773 119.600 -0.813 0.000 2.236 242 M HA 0.044 4.556 4.480 0.053 0.000 0.266 242 M C 0.539 176.674 176.300 -0.274 0.000 1.070 242 M CA 0.862 55.625 55.300 -0.894 0.000 1.137 242 M CB -0.138 31.857 32.600 -1.009 0.000 1.378 242 M HN 0.102 nan 8.290 nan 0.000 0.426 243 D N 0.000 120.270 120.400 -0.217 0.000 6.856 243 D HA 0.000 4.672 4.640 0.053 0.000 0.175 243 D CA 0.000 53.945 54.000 -0.091 0.000 0.868 243 D CB 0.000 40.748 40.800 -0.086 0.000 0.688 243 D HN 0.000 nan 8.370 nan 0.000 0.683