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 3oin_1_A DATA FIRST_RESID 28 DATA SEQUENCE PPVLTSKDKI TKRMIVVLAM ASLETHKIXX XXXXXXKYVL LNCDDHQGLL DATA SEQUENCE KKMGRDISEA RPDITHQCLL TLLDSPINKA GKLQVYIQTS RGILIEVNPT DATA SEQUENCE VRIPRTFKRF SGLMVQLLHK LSIRSVNSEE KLLKVIKNPI TDHLPTKCRK DATA SEQUENCE VTLSFDAPVI RVQDYIEKLD DDESICVFVG AMARGKDNFA DEYVDEKVGL DATA SEQUENCE SNYPLSASVA CSKFCHGAED AWNIL 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 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P C 0.000 177.297 177.300 -0.005 0.000 1.155 28 P CA 0.000 63.097 63.100 -0.006 0.000 0.800 28 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 29 P HA 0.161 nan 4.420 nan 0.000 0.265 29 P C -0.340 176.956 177.300 -0.006 0.000 1.187 29 P CA -0.290 62.806 63.100 -0.007 0.000 0.766 29 P CB 0.512 32.207 31.700 -0.007 0.000 0.820 30 V N 3.958 123.868 119.914 -0.007 0.000 2.485 30 V HA -0.013 4.081 4.120 -0.044 0.000 0.287 30 V C 0.772 176.859 176.094 -0.011 0.000 1.022 30 V CA -0.105 62.189 62.300 -0.010 0.000 1.067 30 V CB -0.233 31.582 31.823 -0.014 0.000 0.967 30 V HN 0.373 nan 8.190 nan 0.000 0.479 31 L N 6.001 127.217 121.223 -0.011 0.000 2.410 31 L HA 0.431 4.745 4.340 -0.044 0.000 0.273 31 L C 0.670 177.529 176.870 -0.019 0.000 1.152 31 L CA 0.393 55.229 54.840 -0.007 0.000 0.855 31 L CB 0.935 42.994 42.059 0.001 0.000 1.129 31 L HN 0.924 nan 8.230 nan 0.000 0.463 32 T N -2.240 112.314 114.554 -0.000 0.000 2.841 32 T HA 0.222 4.545 4.350 -0.044 0.000 0.296 32 T C 0.851 175.585 174.700 0.057 0.000 1.166 32 T CA -0.138 61.963 62.100 0.001 0.000 1.007 32 T CB 1.565 70.431 68.868 -0.002 0.000 1.253 32 T HN 0.527 nan 8.240 nan 0.000 0.511 33 S N 0.322 116.082 115.700 0.101 0.000 2.465 33 S HA -0.107 4.337 4.470 -0.044 0.000 0.241 33 S C 1.625 176.305 174.600 0.134 0.000 1.000 33 S CA 0.689 58.997 58.200 0.180 0.000 0.964 33 S CB -0.697 62.658 63.200 0.259 0.000 0.763 33 S HN 0.763 nan 8.310 nan 0.000 0.512 34 K N 1.213 121.666 120.400 0.089 0.000 2.103 34 K HA -0.064 4.229 4.320 -0.044 0.000 0.207 34 K C 0.557 177.188 176.600 0.052 0.000 1.048 34 K CA 1.253 57.580 56.287 0.066 0.000 0.930 34 K CB -0.287 32.239 32.500 0.044 0.000 0.716 34 K HN 0.398 nan 8.250 nan 0.000 0.444 35 D N 1.193 121.621 120.400 0.047 0.000 2.339 35 D HA 0.051 4.664 4.640 -0.044 0.000 0.241 35 D C -0.304 176.022 176.300 0.044 0.000 1.183 35 D CA 0.187 54.207 54.000 0.035 0.000 0.859 35 D CB 0.860 41.674 40.800 0.023 0.000 1.067 35 D HN -0.079 nan 8.370 nan 0.000 0.484 36 K N 4.023 124.444 120.400 0.035 0.000 2.455 36 K HA 0.222 4.515 4.320 -0.044 0.000 0.206 36 K C 0.717 177.333 176.600 0.026 0.000 1.027 36 K CA -0.321 55.988 56.287 0.037 0.000 1.113 36 K CB 1.120 33.640 32.500 0.032 0.000 0.850 36 K HN 0.427 nan 8.250 nan 0.000 0.503 37 I N 0.193 120.773 120.570 0.017 0.000 3.673 37 I HA 0.001 4.144 4.170 -0.044 0.000 0.281 37 I C 0.546 176.659 176.117 -0.006 0.000 1.182 37 I CA 0.591 61.895 61.300 0.005 0.000 1.391 37 I CB 0.046 38.045 38.000 -0.001 0.000 1.383 37 I HN -0.092 nan 8.210 nan 0.000 0.456 38 T N 4.212 118.760 114.554 -0.011 0.000 2.871 38 T HA -0.061 4.262 4.350 -0.044 0.000 0.296 38 T C 0.477 175.149 174.700 -0.047 0.000 0.998 38 T CA 0.243 62.321 62.100 -0.036 0.000 1.162 38 T CB 0.246 69.095 68.868 -0.032 0.000 0.947 38 T HN 0.110 nan 8.240 nan 0.000 0.536 39 K N 4.174 124.512 120.400 -0.102 0.000 2.412 39 K HA 0.162 4.455 4.320 -0.044 0.000 0.284 39 K C 0.568 177.052 176.600 -0.193 0.000 1.046 39 K CA -0.241 55.960 56.287 -0.143 0.000 0.999 39 K CB 0.334 32.684 32.500 -0.251 0.000 0.941 39 K HN 0.731 nan 8.250 nan 0.000 0.474 40 R N 3.422 123.912 120.500 -0.016 0.000 2.795 40 R HA 0.359 4.673 4.340 -0.044 0.000 0.268 40 R C -1.399 175.148 176.300 0.412 0.000 1.041 40 R CA -1.092 55.081 56.100 0.122 0.000 0.927 40 R CB 0.890 31.249 30.300 0.100 0.000 1.235 40 R HN 0.571 nan 8.270 nan 0.000 0.463 41 M N 1.735 121.619 119.600 0.473 0.000 2.300 41 M HA 0.458 4.911 4.480 -0.044 0.000 0.348 41 M C -1.576 174.827 176.300 0.172 0.000 1.151 41 M CA -0.806 54.693 55.300 0.332 0.000 1.046 41 M CB 1.244 34.002 32.600 0.264 0.000 1.647 41 M HN 0.610 nan 8.290 nan 0.000 0.451 42 I N 4.465 125.093 120.570 0.096 0.000 2.509 42 I HA 0.479 4.622 4.170 -0.044 0.000 0.293 42 I C -0.977 175.104 176.117 -0.060 0.000 1.020 42 I CA -0.607 60.721 61.300 0.047 0.000 1.088 42 I CB 2.164 40.209 38.000 0.074 0.000 1.267 42 I HN 0.368 nan 8.210 nan 0.000 0.430 43 V N 6.352 126.231 119.914 -0.058 0.000 2.448 43 V HA 0.478 4.572 4.120 -0.044 0.000 0.295 43 V C -0.392 175.629 176.094 -0.122 0.000 1.025 43 V CA -0.776 61.446 62.300 -0.130 0.000 0.859 43 V CB 1.989 33.758 31.823 -0.089 0.000 0.988 43 V HN 0.401 nan 8.190 nan 0.000 0.431 44 V N 6.346 126.100 119.914 -0.267 0.000 2.347 44 V HA 0.385 4.478 4.120 -0.044 0.000 0.280 44 V C 0.014 176.047 176.094 -0.102 0.000 1.021 44 V CA -0.487 61.678 62.300 -0.225 0.000 0.847 44 V CB 1.539 33.015 31.823 -0.579 0.000 0.990 44 V HN 0.650 nan 8.190 nan 0.000 0.444 45 L N 5.405 126.606 121.223 -0.035 0.000 2.385 45 L HA 0.530 4.843 4.340 -0.044 0.000 0.285 45 L C 0.782 177.631 176.870 -0.034 0.000 1.125 45 L CA 0.128 54.947 54.840 -0.036 0.000 0.890 45 L CB 0.373 42.426 42.059 -0.009 0.000 1.251 45 L HN 0.744 nan 8.230 nan 0.000 0.445 46 A N 4.172 126.927 122.820 -0.108 0.000 2.279 46 A HA 0.640 4.933 4.320 -0.044 0.000 0.303 46 A C 0.938 178.375 177.584 -0.245 0.000 1.108 46 A CA -0.497 51.465 52.037 -0.125 0.000 0.830 46 A CB 0.804 19.741 19.000 -0.105 0.000 1.106 46 A HN 0.736 nan 8.150 nan 0.000 0.493 47 M N -1.582 117.952 119.600 -0.110 0.000 2.682 47 M HA -0.206 4.247 4.480 -0.044 0.000 0.196 47 M C 0.724 177.001 176.300 -0.037 0.000 0.542 47 M CA 0.942 56.200 55.300 -0.069 0.000 0.593 47 M CB -2.835 29.686 32.600 -0.131 0.000 2.183 47 M HN 1.205 nan 8.290 nan 0.000 0.663 48 A N 0.666 123.481 122.820 -0.008 0.000 2.540 48 A HA 0.310 4.604 4.320 -0.044 0.000 0.239 48 A C 0.997 178.617 177.584 0.061 0.000 1.061 48 A CA 0.789 52.845 52.037 0.033 0.000 0.758 48 A CB 0.253 19.291 19.000 0.064 0.000 0.991 48 A HN 0.520 nan 8.150 nan 0.000 0.502 49 S N 2.797 118.546 115.700 0.081 0.000 3.729 49 S HA 0.465 4.908 4.470 -0.044 0.000 0.235 49 S C -0.509 174.169 174.600 0.130 0.000 1.367 49 S CA -0.428 57.828 58.200 0.094 0.000 0.907 49 S CB -1.212 62.042 63.200 0.089 0.000 1.471 49 S HN 0.507 nan 8.310 nan 0.000 0.476 50 L N 4.061 125.349 121.223 0.109 0.000 2.401 50 L HA 0.587 4.901 4.340 -0.044 0.000 0.263 50 L C -0.298 176.615 176.870 0.070 0.000 1.004 50 L CA -0.310 54.592 54.840 0.104 0.000 0.881 50 L CB 1.277 43.392 42.059 0.093 0.000 1.219 50 L HN 0.519 nan 8.230 nan 0.000 0.441 51 E N 2.172 122.421 120.200 0.082 0.000 2.308 51 E HA 0.499 4.823 4.350 -0.044 0.000 0.275 51 E C -0.933 175.726 176.600 0.100 0.000 0.890 51 E CA -0.514 55.929 56.400 0.073 0.000 0.754 51 E CB 2.396 32.144 29.700 0.080 0.000 1.207 51 E HN 0.464 nan 8.360 nan 0.000 0.426 52 T N 0.643 115.261 114.554 0.107 0.000 2.943 52 T HA 0.481 4.804 4.350 -0.044 0.000 0.284 52 T C -0.532 174.338 174.700 0.283 0.000 1.015 52 T CA -0.600 61.616 62.100 0.193 0.000 1.042 52 T CB 1.513 70.533 68.868 0.254 0.000 1.055 52 T HN 0.513 nan 8.240 nan 0.000 0.500 53 H N 0.161 119.355 119.070 0.206 0.000 3.046 53 H HA 0.372 4.900 4.556 -0.047 0.000 0.363 53 H C -1.146 174.187 175.328 0.007 0.000 1.203 53 H CA -0.678 55.446 56.048 0.126 0.000 1.169 53 H CB 2.411 32.166 29.762 -0.012 0.000 1.851 53 H HN 0.819 nan 8.280 nan 0.000 0.546 54 K N 2.980 123.114 120.400 -0.443 0.000 2.107 54 K HA 0.462 4.756 4.320 -0.044 0.000 0.251 54 K C -0.430 176.031 176.600 -0.231 0.000 1.012 54 K CA -0.288 55.627 56.287 -0.620 0.000 0.920 54 K CB 0.696 32.774 32.500 -0.704 0.000 1.033 54 K HN 0.507 nan 8.250 nan 0.000 0.478 65 Y N 0.373 120.615 120.300 -0.097 0.000 2.409 65 Y HA 0.695 5.227 4.550 -0.030 0.000 0.339 65 Y C 0.804 176.671 175.900 -0.056 0.000 1.033 65 Y CA -0.856 57.194 58.100 -0.082 0.000 1.094 65 Y CB 2.476 40.843 38.460 -0.155 0.000 1.210 65 Y HN 0.744 nan 8.280 nan 0.000 0.456 66 V N 1.355 121.336 119.914 0.112 0.000 2.919 66 V HA 0.609 4.703 4.120 -0.044 0.000 0.316 66 V C -1.114 175.034 176.094 0.089 0.000 1.077 66 V CA -1.270 61.072 62.300 0.070 0.000 0.977 66 V CB 1.944 33.769 31.823 0.003 0.000 1.039 66 V HN 0.593 nan 8.190 nan 0.000 0.441 67 L N 3.595 124.876 121.223 0.098 0.000 2.325 67 L HA 0.458 4.772 4.340 -0.044 0.000 0.284 67 L C -0.032 176.969 176.870 0.217 0.000 1.089 67 L CA 0.018 54.927 54.840 0.116 0.000 0.836 67 L CB 0.084 42.172 42.059 0.047 0.000 1.184 67 L HN 0.698 nan 8.230 nan 0.000 0.444 68 L N 5.565 126.884 121.223 0.160 0.000 2.559 68 L HA 0.053 4.367 4.340 -0.044 0.000 0.274 68 L C -0.050 177.028 176.870 0.346 0.000 1.205 68 L CA 0.288 55.258 54.840 0.218 0.000 0.907 68 L CB -0.231 41.892 42.059 0.108 0.000 1.153 68 L HN 0.854 nan 8.230 nan 0.000 0.490 69 N N 1.145 120.144 118.700 0.499 0.000 2.264 69 N HA 0.159 4.873 4.740 -0.044 0.000 0.288 69 N C 0.317 175.889 175.510 0.105 0.000 1.094 69 N CA -0.943 52.253 53.050 0.243 0.000 0.817 69 N CB 1.248 39.882 38.487 0.246 0.000 1.604 69 N HN 0.496 nan 8.380 nan 0.000 0.473 70 C N 1.323 120.652 119.300 0.049 0.000 2.396 70 C HA -0.161 4.272 4.460 -0.044 0.000 0.277 70 C C 1.795 176.765 174.990 -0.033 0.000 1.231 70 C CA 1.706 60.730 59.018 0.011 0.000 1.775 70 C CB -1.166 26.571 27.740 -0.004 0.000 2.036 70 C HN 0.834 nan 8.230 nan 0.000 0.484 71 D N 0.414 120.771 120.400 -0.072 0.000 2.097 71 D HA -0.073 4.541 4.640 -0.044 0.000 0.195 71 D C 1.863 178.084 176.300 -0.131 0.000 0.989 71 D CA 1.669 55.612 54.000 -0.095 0.000 0.827 71 D CB -0.406 40.327 40.800 -0.112 0.000 0.966 71 D HN 0.607 nan 8.370 nan 0.000 0.456 72 D N -1.317 118.928 120.400 -0.258 0.000 2.327 72 D HA 0.002 4.616 4.640 -0.044 0.000 0.205 72 D C 0.387 176.417 176.300 -0.450 0.000 0.989 72 D CA 0.552 54.291 54.000 -0.435 0.000 0.873 72 D CB 0.094 40.478 40.800 -0.694 0.000 0.955 72 D HN 0.442 nan 8.370 nan 0.000 0.515 73 H N -0.799 118.286 119.070 0.025 0.000 2.562 73 H HA 0.268 4.796 4.556 -0.046 0.000 0.249 73 H C 1.813 177.137 175.328 -0.008 0.000 1.195 73 H CA 0.035 56.087 56.048 0.007 0.000 0.938 73 H CB 0.245 30.012 29.762 0.008 0.000 1.891 73 H HN -0.065 nan 8.280 nan 0.000 0.595 74 Q N 1.007 120.838 119.800 0.052 0.000 2.045 74 Q HA -0.127 4.187 4.340 -0.044 0.000 0.206 74 Q C 2.456 178.472 176.000 0.028 0.000 0.991 74 Q CA 1.932 57.753 55.803 0.030 0.000 0.851 74 Q CB -1.353 27.389 28.738 0.007 0.000 0.911 74 Q HN 0.658 nan 8.270 nan 0.000 0.418 75 G N 0.296 109.114 108.800 0.029 0.000 2.446 75 G HA2 -0.063 3.870 3.960 -0.044 0.000 0.217 75 G HA3 -0.063 3.870 3.960 -0.044 0.000 0.217 75 G C 1.661 176.565 174.900 0.007 0.000 1.168 75 G CA 1.306 46.417 45.100 0.018 0.000 0.771 75 G HN 0.595 nan 8.290 nan 0.000 0.551 76 L N 0.577 121.806 121.223 0.011 0.000 2.017 76 L HA 0.098 4.411 4.340 -0.044 0.000 0.208 76 L C 2.661 179.482 176.870 -0.082 0.000 1.073 76 L CA 1.406 56.214 54.840 -0.052 0.000 0.745 76 L CB -0.653 41.352 42.059 -0.089 0.000 0.894 76 L HN 0.219 nan 8.230 nan 0.000 0.432 77 L N -0.176 121.026 121.223 -0.035 0.000 2.191 77 L HA -0.211 4.103 4.340 -0.044 0.000 0.212 77 L C 2.914 179.772 176.870 -0.021 0.000 1.103 77 L CA 1.593 56.414 54.840 -0.031 0.000 0.769 77 L CB -1.130 40.937 42.059 0.013 0.000 0.908 77 L HN 0.377 nan 8.230 nan 0.000 0.438 78 K N 0.817 121.209 120.400 -0.012 0.000 1.985 78 K HA -0.182 4.111 4.320 -0.044 0.000 0.210 78 K C 2.493 179.086 176.600 -0.012 0.000 1.047 78 K CA 2.129 58.412 56.287 -0.007 0.000 0.932 78 K CB -1.410 31.089 32.500 -0.002 0.000 0.716 78 K HN 0.345 nan 8.250 nan 0.000 0.439 79 K N 0.782 121.171 120.400 -0.019 0.000 2.113 79 K HA -0.016 4.277 4.320 -0.044 0.000 0.208 79 K C 2.321 178.912 176.600 -0.015 0.000 1.047 79 K CA 2.018 58.296 56.287 -0.015 0.000 0.928 79 K CB -0.813 31.675 32.500 -0.019 0.000 0.716 79 K HN 0.613 nan 8.250 nan 0.000 0.446 80 M N -0.647 118.933 119.600 -0.035 0.000 2.630 80 M HA 0.124 4.577 4.480 -0.044 0.000 0.254 80 M C 1.360 177.659 176.300 -0.002 0.000 1.092 80 M CA 0.771 56.058 55.300 -0.023 0.000 1.087 80 M CB 0.048 32.613 32.600 -0.057 0.000 1.453 80 M HN 0.559 nan 8.290 nan 0.000 0.509 81 G N 2.386 111.185 108.800 -0.002 0.000 2.338 81 G HA2 -0.225 3.709 3.960 -0.044 0.000 0.296 81 G HA3 -0.225 3.709 3.960 -0.044 0.000 0.296 81 G C -0.314 174.590 174.900 0.008 0.000 1.040 81 G CA -0.051 45.052 45.100 0.005 0.000 1.004 81 G HN 0.340 nan 8.290 nan 0.000 0.509 82 R N -0.284 120.219 120.500 0.005 0.000 2.787 82 R HA 0.422 4.735 4.340 -0.044 0.000 0.271 82 R C -0.562 175.746 176.300 0.013 0.000 0.993 82 R CA -1.218 54.889 56.100 0.012 0.000 0.993 82 R CB 0.935 31.241 30.300 0.011 0.000 1.155 82 R HN 0.232 nan 8.270 nan 0.000 0.486 83 D N 2.288 122.699 120.400 0.018 0.000 2.359 83 D HA 0.067 4.680 4.640 -0.044 0.000 0.250 83 D C 1.361 177.673 176.300 0.020 0.000 1.264 83 D CA -0.007 54.003 54.000 0.018 0.000 0.911 83 D CB 0.368 41.180 40.800 0.020 0.000 1.056 83 D HN 0.438 nan 8.370 nan 0.000 0.499 84 I N 2.321 122.901 120.570 0.017 0.000 2.248 84 I HA -0.343 3.800 4.170 -0.044 0.000 0.248 84 I C 2.329 178.457 176.117 0.019 0.000 1.107 84 I CA 1.230 62.541 61.300 0.019 0.000 1.373 84 I CB -0.362 37.646 38.000 0.013 0.000 1.055 84 I HN 0.396 nan 8.210 nan 0.000 0.418 85 S N 1.032 116.740 115.700 0.013 0.000 2.465 85 S HA -0.206 4.238 4.470 -0.044 0.000 0.241 85 S C 1.935 176.545 174.600 0.016 0.000 1.000 85 S CA 1.519 59.725 58.200 0.010 0.000 0.964 85 S CB -0.486 62.718 63.200 0.008 0.000 0.763 85 S HN 0.601 nan 8.310 nan 0.000 0.512 86 E N 0.886 121.101 120.200 0.025 0.000 2.299 86 E HA 0.508 4.831 4.350 -0.044 0.000 0.193 86 E C 1.269 177.895 176.600 0.042 0.000 0.998 86 E CA 0.645 57.064 56.400 0.032 0.000 0.851 86 E CB -0.805 28.916 29.700 0.034 0.000 0.795 86 E HN 0.965 nan 8.360 nan 0.000 0.492 87 A N 1.763 124.613 122.820 0.050 0.000 2.797 87 A HA 0.469 4.763 4.320 -0.044 0.000 0.296 87 A C 0.179 177.805 177.584 0.070 0.000 1.580 87 A CA -0.319 51.763 52.037 0.076 0.000 1.277 87 A CB -0.160 18.897 19.000 0.095 0.000 1.101 87 A HN 0.142 nan 8.150 nan 0.000 0.562 88 R N 3.118 123.660 120.500 0.070 0.000 2.835 88 R HA 0.201 4.515 4.340 -0.044 0.000 0.290 88 R C -2.435 173.924 176.300 0.097 0.000 1.410 88 R CA -1.578 54.551 56.100 0.049 0.000 1.590 88 R CB 0.808 31.116 30.300 0.012 0.000 1.288 88 R HN 0.453 nan 8.270 nan 0.000 0.637 89 P HA -0.142 nan 4.420 nan 0.000 0.223 89 P C 0.671 178.187 177.300 0.361 0.000 1.151 89 P CA 1.008 64.316 63.100 0.345 0.000 0.787 89 P CB 0.285 32.295 31.700 0.516 0.000 0.788 90 D N 0.412 120.906 120.400 0.156 0.000 2.178 90 D HA -0.149 4.465 4.640 -0.044 0.000 0.201 90 D C 1.966 178.267 176.300 0.003 0.000 0.980 90 D CA 0.800 54.795 54.000 -0.008 0.000 0.842 90 D CB -0.907 39.669 40.800 -0.372 0.000 0.948 90 D HN 0.233 nan 8.370 nan 0.000 0.472 91 I N 1.029 121.597 120.570 -0.003 0.000 2.226 91 I HA -0.220 3.923 4.170 -0.044 0.000 0.245 91 I C 2.448 178.548 176.117 -0.027 0.000 1.100 91 I CA 1.318 62.604 61.300 -0.025 0.000 1.374 91 I CB -0.466 37.523 38.000 -0.018 0.000 1.057 91 I HN -0.000 nan 8.210 nan 0.000 0.413 92 T N -0.851 113.715 114.554 0.019 0.000 2.746 92 T HA -0.254 4.069 4.350 -0.044 0.000 0.267 92 T C 1.886 176.516 174.700 -0.117 0.000 1.039 92 T CA 1.405 63.514 62.100 0.015 0.000 1.142 92 T CB -0.485 68.469 68.868 0.144 0.000 0.866 92 T HN 0.469 nan 8.240 nan 0.000 0.444 93 H N 0.711 119.523 119.070 -0.430 0.000 2.319 93 H HA -0.097 4.430 4.556 -0.049 0.000 0.299 93 H C 2.501 177.624 175.328 -0.342 0.000 1.092 93 H CA 1.696 57.276 56.048 -0.780 0.000 1.302 93 H CB -0.013 29.234 29.762 -0.858 0.000 1.373 93 H HN 0.399 nan 8.280 nan 0.000 0.497 94 Q N 0.159 119.769 119.800 -0.317 0.000 2.124 94 Q HA -0.127 4.186 4.340 -0.044 0.000 0.202 94 Q C 2.539 178.414 176.000 -0.209 0.000 0.977 94 Q CA 1.647 57.275 55.803 -0.292 0.000 0.850 94 Q CB -0.049 28.592 28.738 -0.162 0.000 0.901 94 Q HN 0.519 nan 8.270 nan 0.000 0.429 95 C N 0.217 119.429 119.300 -0.147 0.000 2.440 95 C HA -0.058 4.376 4.460 -0.044 0.000 0.278 95 C C 2.587 177.521 174.990 -0.093 0.000 1.295 95 C CA 0.317 59.279 59.018 -0.094 0.000 1.738 95 C CB -0.956 26.748 27.740 -0.060 0.000 1.987 95 C HN 0.529 nan 8.230 nan 0.000 0.492 96 L N 0.232 121.387 121.223 -0.114 0.000 2.046 96 L HA -0.158 4.156 4.340 -0.044 0.000 0.208 96 L C 2.554 179.370 176.870 -0.091 0.000 1.077 96 L CA 1.345 56.139 54.840 -0.076 0.000 0.747 96 L CB -0.565 41.472 42.059 -0.036 0.000 0.896 96 L HN 0.377 nan 8.230 nan 0.000 0.432 97 L N -0.924 120.197 121.223 -0.169 0.000 2.012 97 L HA -0.227 4.087 4.340 -0.044 0.000 0.210 97 L C 2.644 179.461 176.870 -0.090 0.000 1.073 97 L CA 1.679 56.432 54.840 -0.146 0.000 0.748 97 L CB -0.949 40.967 42.059 -0.239 0.000 0.891 97 L HN 0.267 nan 8.230 nan 0.000 0.431 98 T N 0.353 114.853 114.554 -0.091 0.000 2.684 98 T HA -0.171 4.152 4.350 -0.044 0.000 0.267 98 T C 1.957 176.642 174.700 -0.025 0.000 1.036 98 T CA 1.374 63.443 62.100 -0.051 0.000 1.148 98 T CB -0.253 68.587 68.868 -0.048 0.000 0.863 98 T HN 0.167 nan 8.240 nan 0.000 0.436 99 L N 0.223 121.430 121.223 -0.027 0.000 2.005 99 L HA 0.035 4.349 4.340 -0.044 0.000 0.207 99 L C 2.442 179.309 176.870 -0.005 0.000 1.072 99 L CA 1.116 55.951 54.840 -0.009 0.000 0.744 99 L CB -0.540 41.510 42.059 -0.015 0.000 0.895 99 L HN 0.214 nan 8.230 nan 0.000 0.433 100 L N -0.553 120.661 121.223 -0.015 0.000 2.291 100 L HA -0.143 4.170 4.340 -0.044 0.000 0.214 100 L C 1.558 178.427 176.870 -0.003 0.000 1.120 100 L CA 0.589 55.424 54.840 -0.008 0.000 0.799 100 L CB -0.444 41.610 42.059 -0.008 0.000 0.925 100 L HN 0.261 nan 8.230 nan 0.000 0.446 101 D N -0.450 119.946 120.400 -0.007 0.000 2.349 101 D HA -0.007 4.606 4.640 -0.044 0.000 0.215 101 D C 1.159 177.464 176.300 0.008 0.000 1.016 101 D CA 0.275 54.274 54.000 -0.002 0.000 0.870 101 D CB 0.130 40.923 40.800 -0.011 0.000 0.917 101 D HN 0.261 nan 8.370 nan 0.000 0.524 102 S N 0.520 116.228 115.700 0.013 0.000 2.576 102 S HA 0.166 4.610 4.470 -0.044 0.000 0.276 102 S C -1.775 172.843 174.600 0.030 0.000 1.339 102 S CA -1.044 57.172 58.200 0.026 0.000 1.039 102 S CB 1.989 65.209 63.200 0.034 0.000 0.902 102 S HN -0.229 nan 8.310 nan 0.000 0.516 103 P HA -0.107 nan 4.420 nan 0.000 0.216 103 P C 1.455 178.783 177.300 0.048 0.000 1.150 103 P CA 0.779 63.900 63.100 0.034 0.000 0.843 103 P CB -0.028 31.690 31.700 0.029 0.000 0.787 104 I N -0.829 119.776 120.570 0.058 0.000 2.286 104 I HA -0.283 3.860 4.170 -0.044 0.000 0.248 104 I C 2.026 178.193 176.117 0.083 0.000 1.115 104 I CA 1.638 62.993 61.300 0.092 0.000 1.392 104 I CB -0.195 37.870 38.000 0.109 0.000 1.065 104 I HN -0.116 nan 8.210 nan 0.000 0.418 105 N N 0.890 119.624 118.700 0.056 0.000 2.171 105 N HA -0.183 4.531 4.740 -0.044 0.000 0.184 105 N C 1.715 177.244 175.510 0.032 0.000 1.021 105 N CA 1.359 54.432 53.050 0.039 0.000 0.854 105 N CB -0.014 38.486 38.487 0.022 0.000 0.994 105 N HN 0.115 nan 8.380 nan 0.000 0.426 106 K N 0.286 120.704 120.400 0.030 0.000 2.209 106 K HA 0.046 4.339 4.320 -0.044 0.000 0.204 106 K C 1.517 178.133 176.600 0.027 0.000 1.048 106 K CA 0.939 57.240 56.287 0.023 0.000 0.940 106 K CB -0.438 32.075 32.500 0.021 0.000 0.729 106 K HN 0.299 nan 8.250 nan 0.000 0.451 107 A N 0.381 123.224 122.820 0.039 0.000 2.238 107 A HA 0.252 4.545 4.320 -0.044 0.000 0.208 107 A C 1.310 178.916 177.584 0.037 0.000 1.177 107 A CA 0.889 52.950 52.037 0.041 0.000 0.804 107 A CB -0.318 18.718 19.000 0.060 0.000 0.823 107 A HN 0.361 nan 8.150 nan 0.000 0.482 108 G N -0.586 108.236 108.800 0.036 0.000 2.160 108 G HA2 -0.217 3.716 3.960 -0.044 0.000 0.244 108 G HA3 -0.217 3.716 3.960 -0.044 0.000 0.244 108 G C 0.423 175.346 174.900 0.038 0.000 1.022 108 G CA 0.515 45.631 45.100 0.027 0.000 0.741 108 G HN 0.337 nan 8.290 nan 0.000 0.508 109 K N -0.924 119.522 120.400 0.077 0.000 2.537 109 K HA 0.431 4.724 4.320 -0.044 0.000 0.206 109 K C 0.098 176.799 176.600 0.169 0.000 1.041 109 K CA -0.279 56.079 56.287 0.117 0.000 1.090 109 K CB 0.867 33.475 32.500 0.179 0.000 0.833 109 K HN 0.460 nan 8.250 nan 0.000 0.493 110 L N 0.600 121.885 121.223 0.104 0.000 2.386 110 L HA 0.377 4.691 4.340 -0.044 0.000 0.271 110 L C -1.172 175.716 176.870 0.029 0.000 0.993 110 L CA -0.255 54.636 54.840 0.087 0.000 0.819 110 L CB 1.956 44.056 42.059 0.067 0.000 1.294 110 L HN -0.011 nan 8.230 nan 0.000 0.414 111 Q N 2.845 122.655 119.800 0.018 0.000 2.377 111 Q HA 0.756 5.070 4.340 -0.044 0.000 0.271 111 Q C -1.630 174.315 176.000 -0.092 0.000 1.077 111 Q CA -0.966 54.795 55.803 -0.069 0.000 0.820 111 Q CB 2.974 31.669 28.738 -0.073 0.000 1.347 111 Q HN 0.519 nan 8.270 nan 0.000 0.444 112 V N 2.152 121.943 119.914 -0.206 0.000 2.604 112 V HA 0.521 4.614 4.120 -0.044 0.000 0.305 112 V C -1.294 174.606 176.094 -0.323 0.000 1.043 112 V CA -0.724 61.483 62.300 -0.155 0.000 0.888 112 V CB 1.205 32.972 31.823 -0.093 0.000 0.995 112 V HN 0.658 nan 8.190 nan 0.000 0.429 113 Y N 3.250 123.500 120.300 -0.083 0.000 2.570 113 Y HA 0.725 5.245 4.550 -0.049 0.000 0.345 113 Y C -0.119 175.748 175.900 -0.055 0.000 1.014 113 Y CA -0.914 57.141 58.100 -0.074 0.000 1.063 113 Y CB 2.158 40.558 38.460 -0.100 0.000 1.272 113 Y HN 0.414 nan 8.280 nan 0.000 0.477 114 I N 1.702 122.358 120.570 0.144 0.000 2.436 114 I HA 0.317 4.461 4.170 -0.044 0.000 0.289 114 I C -0.919 175.259 176.117 0.101 0.000 1.010 114 I CA -0.677 60.681 61.300 0.096 0.000 1.098 114 I CB 1.989 40.041 38.000 0.088 0.000 1.266 114 I HN 0.480 nan 8.210 nan 0.000 0.434 115 Q N 5.507 125.362 119.800 0.092 0.000 2.381 115 Q HA 0.331 4.645 4.340 -0.044 0.000 0.263 115 Q C -0.267 175.783 176.000 0.083 0.000 1.030 115 Q CA -0.640 55.226 55.803 0.105 0.000 0.772 115 Q CB 1.501 30.334 28.738 0.160 0.000 1.232 115 Q HN 0.798 nan 8.270 nan 0.000 0.476 116 T N -0.249 114.350 114.554 0.075 0.000 2.813 116 T HA 0.074 4.398 4.350 -0.044 0.000 0.297 116 T C 1.352 176.090 174.700 0.064 0.000 1.036 116 T CA 0.093 62.232 62.100 0.064 0.000 1.044 116 T CB 1.167 70.070 68.868 0.057 0.000 0.993 116 T HN 0.630 nan 8.240 nan 0.000 0.535 117 S N 0.679 116.412 115.700 0.055 0.000 2.507 117 S HA -0.045 4.399 4.470 -0.044 0.000 0.235 117 S C 1.492 176.127 174.600 0.057 0.000 0.988 117 S CA -0.010 58.223 58.200 0.056 0.000 0.944 117 S CB -0.331 62.898 63.200 0.049 0.000 0.762 117 S HN 0.713 nan 8.310 nan 0.000 0.526 118 R N 0.605 121.137 120.500 0.053 0.000 2.393 118 R HA 0.286 4.599 4.340 -0.044 0.000 0.244 118 R C 1.368 177.697 176.300 0.048 0.000 0.920 118 R CA 0.531 56.659 56.100 0.046 0.000 1.076 118 R CB -0.033 30.289 30.300 0.037 0.000 1.119 118 R HN 0.605 nan 8.270 nan 0.000 0.524 119 G N 1.600 110.438 108.800 0.063 0.000 2.141 119 G HA2 -0.246 3.687 3.960 -0.044 0.000 0.231 119 G HA3 -0.246 3.687 3.960 -0.044 0.000 0.231 119 G C 0.183 175.124 174.900 0.067 0.000 0.984 119 G CA -0.298 44.846 45.100 0.074 0.000 0.660 119 G HN 0.262 nan 8.290 nan 0.000 0.525 120 I N 0.754 121.357 120.570 0.054 0.000 2.441 120 I HA 0.451 4.595 4.170 -0.044 0.000 0.287 120 I C 0.349 176.500 176.117 0.057 0.000 1.049 120 I CA -0.731 60.594 61.300 0.043 0.000 1.381 120 I CB 1.209 39.222 38.000 0.021 0.000 1.409 120 I HN 0.105 nan 8.210 nan 0.000 0.523 121 L N 8.800 130.056 121.223 0.055 0.000 2.307 121 L HA 0.620 4.934 4.340 -0.044 0.000 0.284 121 L C -0.729 176.174 176.870 0.055 0.000 1.023 121 L CA -0.066 54.811 54.840 0.063 0.000 0.810 121 L CB 1.081 43.173 42.059 0.055 0.000 1.231 121 L HN 0.394 nan 8.230 nan 0.000 0.423 122 I N 3.955 124.576 120.570 0.085 0.000 2.498 122 I HA 0.384 4.527 4.170 -0.044 0.000 0.290 122 I C -0.578 175.593 176.117 0.091 0.000 1.032 122 I CA -0.587 60.750 61.300 0.061 0.000 1.073 122 I CB 2.128 40.152 38.000 0.040 0.000 1.251 122 I HN 0.595 nan 8.210 nan 0.000 0.426 123 E N 5.606 125.812 120.200 0.010 0.000 2.174 123 E HA 0.468 4.792 4.350 -0.044 0.000 0.282 123 E C -1.434 175.050 176.600 -0.192 0.000 0.992 123 E CA -0.610 55.685 56.400 -0.174 0.000 0.803 123 E CB 1.468 31.075 29.700 -0.154 0.000 1.090 123 E HN 0.352 nan 8.360 nan 0.000 0.396 124 V N 5.343 125.094 119.914 -0.272 0.000 2.407 124 V HA 0.121 4.215 4.120 -0.044 0.000 0.278 124 V C 0.429 176.424 176.094 -0.165 0.000 1.037 124 V CA -0.964 61.240 62.300 -0.159 0.000 0.900 124 V CB 1.220 32.974 31.823 -0.115 0.000 0.983 124 V HN 0.698 nan 8.190 nan 0.000 0.459 125 N N 6.465 125.105 118.700 -0.101 0.000 2.468 125 N HA 0.127 4.840 4.740 -0.044 0.000 0.265 125 N C -1.721 173.750 175.510 -0.065 0.000 1.199 125 N CA -1.377 51.624 53.050 -0.081 0.000 0.928 125 N CB 1.889 40.345 38.487 -0.051 0.000 1.059 125 N HN 0.281 nan 8.380 nan 0.000 0.467 126 P HA -0.101 nan 4.420 nan 0.000 0.220 126 P C 0.870 178.156 177.300 -0.023 0.000 1.144 126 P CA 1.472 64.546 63.100 -0.043 0.000 0.800 126 P CB 0.128 31.808 31.700 -0.034 0.000 0.772 127 T N -5.108 109.433 114.554 -0.021 0.000 3.086 127 T HA 0.126 4.449 4.350 -0.044 0.000 0.250 127 T C 0.577 175.273 174.700 -0.006 0.000 1.074 127 T CA -0.302 61.792 62.100 -0.010 0.000 0.988 127 T CB -0.795 68.068 68.868 -0.009 0.000 0.988 127 T HN -0.124 nan 8.240 nan 0.000 0.530 128 V N 2.663 122.572 119.914 -0.007 0.000 2.585 128 V HA 0.300 4.393 4.120 -0.044 0.000 0.296 128 V C 0.186 176.289 176.094 0.015 0.000 1.035 128 V CA -0.502 61.800 62.300 0.004 0.000 1.084 128 V CB 0.008 31.834 31.823 0.005 0.000 0.953 128 V HN 0.442 nan 8.190 nan 0.000 0.483 129 R N 7.080 127.593 120.500 0.021 0.000 2.870 129 R HA 0.359 4.673 4.340 -0.044 0.000 0.254 129 R C -0.198 176.133 176.300 0.051 0.000 1.392 129 R CA -0.542 55.575 56.100 0.029 0.000 1.322 129 R CB 0.087 30.401 30.300 0.023 0.000 1.205 129 R HN 0.590 nan 8.270 nan 0.000 0.597 130 I N 3.435 124.047 120.570 0.071 0.000 2.880 130 I HA -0.026 4.117 4.170 -0.044 0.000 0.296 130 I C -1.634 174.573 176.117 0.150 0.000 1.220 130 I CA -1.916 59.461 61.300 0.129 0.000 1.435 130 I CB -0.003 38.093 38.000 0.160 0.000 1.339 130 I HN 0.175 nan 8.210 nan 0.000 0.583 131 P HA 0.035 nan 4.420 nan 0.000 0.264 131 P C 0.514 177.970 177.300 0.260 0.000 1.183 131 P CA -0.099 63.101 63.100 0.167 0.000 0.763 131 P CB 0.424 32.204 31.700 0.134 0.000 0.807 132 R N 0.595 121.206 120.500 0.185 0.000 2.119 132 R HA 0.028 4.341 4.340 -0.044 0.000 0.222 132 R C 0.938 177.415 176.300 0.295 0.000 1.088 132 R CA 1.001 57.217 56.100 0.194 0.000 0.984 132 R CB -1.247 29.112 30.300 0.098 0.000 0.884 132 R HN 0.566 nan 8.270 nan 0.000 0.447 133 T N -2.370 112.312 114.554 0.213 0.000 2.902 133 T HA 0.252 4.576 4.350 -0.044 0.000 0.283 133 T C 0.816 175.555 174.700 0.065 0.000 1.009 133 T CA -0.847 61.369 62.100 0.194 0.000 1.051 133 T CB 1.409 70.346 68.868 0.115 0.000 0.999 133 T HN 0.013 nan 8.240 nan 0.000 0.474 134 F N 2.138 122.061 119.950 -0.045 0.000 2.134 134 F HA 0.028 4.533 4.527 -0.037 0.000 0.299 134 F C 2.378 178.147 175.800 -0.051 0.000 1.097 134 F CA 1.649 59.531 58.000 -0.196 0.000 1.264 134 F CB -0.207 38.780 39.000 -0.023 0.000 1.001 134 F HN 0.734 nan 8.300 nan 0.000 0.479 135 K N 0.292 120.623 120.400 -0.114 0.000 2.103 135 K HA -0.209 4.084 4.320 -0.044 0.000 0.207 135 K C 2.217 178.683 176.600 -0.223 0.000 1.048 135 K CA 1.747 57.922 56.287 -0.187 0.000 0.930 135 K CB -0.140 32.356 32.500 -0.007 0.000 0.716 135 K HN 0.300 nan 8.250 nan 0.000 0.444 136 R N -0.667 119.750 120.500 -0.138 0.000 2.093 136 R HA -0.057 4.257 4.340 -0.044 0.000 0.224 136 R C 2.265 178.484 176.300 -0.134 0.000 1.101 136 R CA 1.081 57.119 56.100 -0.103 0.000 0.979 136 R CB -0.389 29.894 30.300 -0.028 0.000 0.877 136 R HN 0.220 nan 8.270 nan 0.000 0.441 137 F N 1.908 121.649 119.950 -0.348 0.000 2.126 137 F HA -0.217 4.303 4.527 -0.011 0.000 0.299 137 F C 2.076 177.661 175.800 -0.358 0.000 1.096 137 F CA 1.496 59.276 58.000 -0.366 0.000 1.255 137 F CB -0.221 38.384 39.000 -0.659 0.000 0.997 137 F HN -0.154 nan 8.300 nan 0.000 0.479 138 S N 0.418 115.759 115.700 -0.598 0.000 2.353 138 S HA -0.150 4.294 4.470 -0.044 0.000 0.222 138 S C 2.336 176.697 174.600 -0.399 0.000 1.035 138 S CA 1.371 59.212 58.200 -0.599 0.000 1.025 138 S CB -1.376 61.470 63.200 -0.591 0.000 0.902 138 S HN 0.633 nan 8.310 nan 0.000 0.440 139 G N 1.328 109.958 108.800 -0.284 0.000 2.442 139 G HA2 -0.179 3.755 3.960 -0.044 0.000 0.219 139 G HA3 -0.179 3.755 3.960 -0.044 0.000 0.219 139 G C 1.392 176.172 174.900 -0.200 0.000 1.141 139 G CA 0.885 45.872 45.100 -0.189 0.000 0.763 139 G HN 0.398 nan 8.290 nan 0.000 0.554 140 L N 0.174 121.248 121.223 -0.249 0.000 2.056 140 L HA 0.090 4.404 4.340 -0.044 0.000 0.207 140 L C 2.704 179.417 176.870 -0.262 0.000 1.078 140 L CA 1.427 56.135 54.840 -0.220 0.000 0.749 140 L CB -0.280 41.662 42.059 -0.196 0.000 0.901 140 L HN 0.079 nan 8.230 nan 0.000 0.433 141 M N -1.494 117.848 119.600 -0.430 0.000 2.117 141 M HA -0.132 4.322 4.480 -0.044 0.000 0.262 141 M C 2.295 178.485 176.300 -0.184 0.000 1.065 141 M CA 1.303 56.379 55.300 -0.373 0.000 1.114 141 M CB -1.190 31.064 32.600 -0.576 0.000 1.361 141 M HN 0.127 nan 8.290 nan 0.000 0.408 142 V N 0.268 120.088 119.914 -0.157 0.000 2.287 142 V HA -0.310 3.784 4.120 -0.044 0.000 0.248 142 V C 2.488 178.574 176.094 -0.012 0.000 1.053 142 V CA 2.037 64.311 62.300 -0.043 0.000 1.027 142 V CB -0.859 30.919 31.823 -0.074 0.000 0.646 142 V HN 0.539 nan 8.190 nan 0.000 0.447 143 Q N -0.878 118.870 119.800 -0.086 0.000 2.084 143 Q HA -0.227 4.087 4.340 -0.044 0.000 0.202 143 Q C 2.250 178.229 176.000 -0.036 0.000 0.978 143 Q CA 1.871 57.632 55.803 -0.070 0.000 0.844 143 Q CB -0.179 28.508 28.738 -0.085 0.000 0.898 143 Q HN 0.568 nan 8.270 nan 0.000 0.426 144 L N 0.517 121.704 121.223 -0.061 0.000 2.012 144 L HA -0.183 4.130 4.340 -0.044 0.000 0.210 144 L C 1.926 178.770 176.870 -0.043 0.000 1.073 144 L CA 1.724 56.532 54.840 -0.054 0.000 0.748 144 L CB -0.532 41.483 42.059 -0.072 0.000 0.891 144 L HN 0.277 nan 8.230 nan 0.000 0.431 145 L N -1.258 119.939 121.223 -0.043 0.000 2.141 145 L HA -0.192 4.122 4.340 -0.044 0.000 0.209 145 L C 2.598 179.374 176.870 -0.157 0.000 1.094 145 L CA 1.045 55.833 54.840 -0.087 0.000 0.763 145 L CB -0.770 41.232 42.059 -0.095 0.000 0.908 145 L HN 0.443 nan 8.230 nan 0.000 0.437 146 H N -0.285 118.692 119.070 -0.156 0.000 2.415 146 H HA 0.009 4.529 4.556 -0.060 0.000 0.297 146 H C 1.631 176.888 175.328 -0.119 0.000 1.048 146 H CA 0.801 56.744 56.048 -0.177 0.000 1.365 146 H CB 0.485 30.094 29.762 -0.255 0.000 1.421 146 H HN 0.160 nan 8.280 nan 0.000 0.533 147 K N 0.437 120.848 120.400 0.017 0.000 2.352 147 K HA 0.127 4.421 4.320 -0.044 0.000 0.194 147 K C 1.213 177.799 176.600 -0.023 0.000 1.038 147 K CA 0.015 56.297 56.287 -0.009 0.000 1.023 147 K CB 0.856 33.347 32.500 -0.015 0.000 0.840 147 K HN 0.244 nan 8.250 nan 0.000 0.519 148 L N 0.092 121.296 121.223 -0.031 0.000 4.610 148 L HA -0.255 4.058 4.340 -0.044 0.000 0.397 148 L C 0.128 176.983 176.870 -0.026 0.000 0.806 148 L CA 0.917 55.738 54.840 -0.031 0.000 2.169 148 L CB -1.967 40.076 42.059 -0.027 0.000 1.402 148 L HN 0.304 nan 8.230 nan 0.000 0.603 149 S N -1.234 114.450 115.700 -0.026 0.000 2.615 149 S HA 0.857 5.301 4.470 -0.044 0.000 0.269 149 S C -1.052 173.530 174.600 -0.029 0.000 1.161 149 S CA -1.049 57.136 58.200 -0.026 0.000 0.817 149 S CB 2.945 66.132 63.200 -0.022 0.000 1.131 149 S HN 0.050 nan 8.310 nan 0.000 0.467 150 I N 1.845 122.398 120.570 -0.029 0.000 2.498 150 I HA 0.607 4.751 4.170 -0.044 0.000 0.290 150 I C -0.076 176.027 176.117 -0.024 0.000 1.032 150 I CA -0.486 60.796 61.300 -0.029 0.000 1.073 150 I CB 1.860 39.840 38.000 -0.033 0.000 1.251 150 I HN 1.040 nan 8.210 nan 0.000 0.426 151 R N 2.922 123.409 120.500 -0.021 0.000 2.771 151 R HA 0.752 5.066 4.340 -0.044 0.000 0.274 151 R C -0.679 175.612 176.300 -0.015 0.000 0.987 151 R CA -0.703 55.387 56.100 -0.017 0.000 0.908 151 R CB 1.836 32.127 30.300 -0.015 0.000 1.213 151 R HN 0.560 nan 8.270 nan 0.000 0.468 152 S N 0.714 116.406 115.700 -0.012 0.000 2.584 152 S HA 0.051 4.494 4.470 -0.044 0.000 0.273 152 S C 1.077 175.672 174.600 -0.010 0.000 1.311 152 S CA -0.561 57.633 58.200 -0.010 0.000 1.034 152 S CB 1.796 64.991 63.200 -0.008 0.000 0.939 152 S HN 0.581 nan 8.310 nan 0.000 0.513 153 V N 2.422 122.330 119.914 -0.009 0.000 2.453 153 V HA -0.172 3.922 4.120 -0.044 0.000 0.252 153 V C 1.784 177.874 176.094 -0.008 0.000 1.068 153 V CA 2.212 64.507 62.300 -0.009 0.000 1.070 153 V CB -0.875 30.943 31.823 -0.008 0.000 0.664 153 V HN 0.930 nan 8.190 nan 0.000 0.461 154 N N -0.538 118.158 118.700 -0.007 0.000 2.392 154 N HA 0.066 4.780 4.740 -0.044 0.000 0.177 154 N C 0.757 176.264 175.510 -0.006 0.000 1.066 154 N CA 0.547 53.594 53.050 -0.006 0.000 0.895 154 N CB 0.477 38.962 38.487 -0.005 0.000 0.988 154 N HN 0.445 nan 8.380 nan 0.000 0.457 155 S N 0.132 115.828 115.700 -0.007 0.000 2.608 155 S HA 0.255 4.698 4.470 -0.044 0.000 0.291 155 S C 0.599 175.195 174.600 -0.008 0.000 1.146 155 S CA -0.481 57.715 58.200 -0.007 0.000 1.043 155 S CB 1.368 64.563 63.200 -0.008 0.000 1.037 155 S HN 0.075 nan 8.310 nan 0.000 0.520 156 E N 1.175 121.371 120.200 -0.007 0.000 2.501 156 E HA 0.068 4.391 4.350 -0.044 0.000 0.201 156 E C -0.122 176.473 176.600 -0.008 0.000 1.016 156 E CA -0.095 56.301 56.400 -0.007 0.000 0.920 156 E CB 0.381 30.078 29.700 -0.005 0.000 1.023 156 E HN 0.775 nan 8.360 nan 0.000 0.474 157 E N 1.606 121.800 120.200 -0.009 0.000 2.283 157 E HA 0.254 4.577 4.350 -0.044 0.000 0.278 157 E C -0.688 175.903 176.600 -0.015 0.000 1.027 157 E CA -0.696 55.697 56.400 -0.012 0.000 0.843 157 E CB 0.856 30.549 29.700 -0.012 0.000 1.062 157 E HN -0.296 nan 8.360 nan 0.000 0.401 158 K N 3.282 123.671 120.400 -0.019 0.000 2.258 158 K HA 0.197 4.491 4.320 -0.044 0.000 0.284 158 K C 0.417 177.000 176.600 -0.028 0.000 1.051 158 K CA -0.119 56.154 56.287 -0.023 0.000 0.923 158 K CB 0.976 33.461 32.500 -0.025 0.000 1.046 158 K HN 0.584 nan 8.250 nan 0.000 0.474 159 L N 2.141 123.349 121.223 -0.025 0.000 2.270 159 L HA 0.129 4.442 4.340 -0.044 0.000 0.210 159 L C 0.110 176.962 176.870 -0.031 0.000 1.104 159 L CA 0.690 55.515 54.840 -0.024 0.000 0.804 159 L CB -0.051 41.999 42.059 -0.015 0.000 0.937 159 L HN 0.390 nan 8.230 nan 0.000 0.450 160 L N -0.596 120.609 121.223 -0.031 0.000 2.472 160 L HA 0.483 4.796 4.340 -0.044 0.000 0.260 160 L C -0.732 176.118 176.870 -0.034 0.000 0.963 160 L CA -0.459 54.360 54.840 -0.034 0.000 0.829 160 L CB 2.503 44.547 42.059 -0.024 0.000 1.348 160 L HN -0.179 nan 8.230 nan 0.000 0.408 161 K N 1.833 122.211 120.400 -0.037 0.000 2.535 161 K HA 0.520 4.813 4.320 -0.044 0.000 0.251 161 K C -1.547 175.038 176.600 -0.024 0.000 0.942 161 K CA -0.604 55.665 56.287 -0.031 0.000 0.798 161 K CB 2.617 35.097 32.500 -0.034 0.000 1.267 161 K HN 0.333 nan 8.250 nan 0.000 0.434 162 V N 6.075 125.978 119.914 -0.019 0.000 2.521 162 V HA 0.216 4.309 4.120 -0.044 0.000 0.286 162 V C 0.552 176.639 176.094 -0.011 0.000 1.034 162 V CA -0.085 62.209 62.300 -0.010 0.000 1.045 162 V CB 0.163 31.978 31.823 -0.013 0.000 0.974 162 V HN 0.632 nan 8.190 nan 0.000 0.480 163 I N 1.978 122.541 120.570 -0.013 0.000 3.206 163 I HA 0.706 4.849 4.170 -0.044 0.000 0.313 163 I C -0.356 175.781 176.117 0.035 0.000 1.103 163 I CA -1.404 59.880 61.300 -0.027 0.000 0.985 163 I CB 1.828 39.724 38.000 -0.174 0.000 1.240 163 I HN 0.192 nan 8.210 nan 0.000 0.464 164 K N 2.771 123.244 120.400 0.121 0.000 2.249 164 K HA 0.322 4.615 4.320 -0.044 0.000 0.280 164 K C -0.543 176.184 176.600 0.212 0.000 1.033 164 K CA -0.350 56.033 56.287 0.160 0.000 0.946 164 K CB 0.452 33.045 32.500 0.154 0.000 1.005 164 K HN 0.580 nan 8.250 nan 0.000 0.469 165 N N 3.267 122.042 118.700 0.126 0.000 2.415 165 N HA 0.172 4.886 4.740 -0.044 0.000 0.248 165 N C -2.104 173.452 175.510 0.077 0.000 1.271 165 N CA -0.682 52.434 53.050 0.109 0.000 0.913 165 N CB 0.225 38.782 38.487 0.116 0.000 1.129 165 N HN 0.325 nan 8.380 nan 0.000 0.444 166 P HA 0.183 nan 4.420 nan 0.000 0.284 166 P C 1.037 178.274 177.300 -0.106 0.000 1.258 166 P CA -0.545 62.562 63.100 0.011 0.000 0.824 166 P CB 0.917 32.674 31.700 0.095 0.000 1.038 167 I N 2.103 122.514 120.570 -0.266 0.000 2.248 167 I HA -0.259 3.884 4.170 -0.044 0.000 0.248 167 I C 1.856 177.819 176.117 -0.257 0.000 1.107 167 I CA 2.600 63.736 61.300 -0.272 0.000 1.373 167 I CB -1.110 36.660 38.000 -0.384 0.000 1.055 167 I HN 0.518 nan 8.210 nan 0.000 0.418 168 T N -2.748 111.612 114.554 -0.323 0.000 2.929 168 T HA -0.163 4.161 4.350 -0.044 0.000 0.271 168 T C 1.603 176.223 174.700 -0.133 0.000 1.085 168 T CA 1.398 63.400 62.100 -0.164 0.000 1.125 168 T CB -0.674 68.149 68.868 -0.076 0.000 0.874 168 T HN 0.307 nan 8.240 nan 0.000 0.494 169 D N 0.631 120.910 120.400 -0.203 0.000 2.348 169 D HA -0.032 4.581 4.640 -0.044 0.000 0.216 169 D C 1.716 177.779 176.300 -0.395 0.000 0.970 169 D CA 0.793 54.611 54.000 -0.303 0.000 0.889 169 D CB -0.140 40.410 40.800 -0.416 0.000 0.912 169 D HN 0.604 nan 8.370 nan 0.000 0.524 170 H N -1.135 117.876 119.070 -0.098 0.000 2.885 170 H HA 0.229 4.766 4.556 -0.032 0.000 0.260 170 H C 0.853 176.150 175.328 -0.050 0.000 0.985 170 H CA -0.100 55.905 56.048 -0.071 0.000 1.210 170 H CB 1.181 30.876 29.762 -0.111 0.000 1.466 170 H HN 0.084 nan 8.280 nan 0.000 0.493 171 L N 2.118 123.342 121.223 0.003 0.000 2.466 171 L HA 0.196 4.510 4.340 -0.044 0.000 0.257 171 L C -1.889 175.006 176.870 0.041 0.000 1.189 171 L CA -1.812 53.038 54.840 0.016 0.000 0.813 171 L CB 0.096 42.145 42.059 -0.017 0.000 1.118 171 L HN -0.121 nan 8.230 nan 0.000 0.471 172 P HA 0.014 nan 4.420 nan 0.000 0.267 172 P C 0.390 177.713 177.300 0.039 0.000 1.200 172 P CA 0.045 63.175 63.100 0.050 0.000 0.772 172 P CB 0.516 32.250 31.700 0.058 0.000 0.855 173 T N 1.381 115.952 114.554 0.029 0.000 2.720 173 T HA -0.146 4.178 4.350 -0.044 0.000 0.268 173 T C 0.481 175.200 174.700 0.033 0.000 1.037 173 T CA 1.470 63.584 62.100 0.024 0.000 1.144 173 T CB -0.304 68.573 68.868 0.016 0.000 0.864 173 T HN 0.406 nan 8.240 nan 0.000 0.444 174 K N 0.827 121.249 120.400 0.036 0.000 2.266 174 K HA 0.511 4.804 4.320 -0.044 0.000 0.274 174 K C -1.242 175.397 176.600 0.065 0.000 1.090 174 K CA -0.353 55.961 56.287 0.045 0.000 0.925 174 K CB 0.895 33.417 32.500 0.036 0.000 1.225 174 K HN 0.136 nan 8.250 nan 0.000 0.458 175 C N 3.304 122.651 119.300 0.078 0.000 2.607 175 C HA 0.368 4.802 4.460 -0.044 0.000 0.350 175 C C -0.961 174.104 174.990 0.125 0.000 1.101 175 C CA -0.957 58.125 59.018 0.106 0.000 1.282 175 C CB 0.813 28.611 27.740 0.097 0.000 1.825 175 C HN 0.865 nan 8.230 nan 0.000 0.460 176 R N 3.731 124.324 120.500 0.156 0.000 2.298 176 R HA 0.479 4.793 4.340 -0.044 0.000 0.310 176 R C -0.498 175.927 176.300 0.210 0.000 1.068 176 R CA 0.559 56.769 56.100 0.184 0.000 0.957 176 R CB 0.307 30.743 30.300 0.227 0.000 1.003 176 R HN 0.695 nan 8.270 nan 0.000 0.454 177 K N 3.852 124.377 120.400 0.208 0.000 2.307 177 K HA 0.418 4.712 4.320 -0.044 0.000 0.263 177 K C -1.034 175.704 176.600 0.229 0.000 0.973 177 K CA -0.942 55.501 56.287 0.260 0.000 0.846 177 K CB 1.804 34.487 32.500 0.305 0.000 1.100 177 K HN 0.441 nan 8.250 nan 0.000 0.438 178 V N -0.837 119.221 119.914 0.240 0.000 2.823 178 V HA 0.602 4.695 4.120 -0.044 0.000 0.312 178 V C -0.482 175.729 176.094 0.195 0.000 1.072 178 V CA -0.604 61.781 62.300 0.143 0.000 0.937 178 V CB 2.017 33.863 31.823 0.038 0.000 1.013 178 V HN 0.622 nan 8.190 nan 0.000 0.430 179 T N 4.813 119.417 114.554 0.084 0.000 2.824 179 T HA 0.627 4.951 4.350 -0.044 0.000 0.280 179 T C -0.261 174.484 174.700 0.074 0.000 0.995 179 T CA -0.390 61.769 62.100 0.099 0.000 1.009 179 T CB 1.199 69.990 68.868 -0.129 0.000 0.955 179 T HN 0.669 nan 8.240 nan 0.000 0.452 180 L N 2.895 124.210 121.223 0.152 0.000 2.290 180 L HA 0.617 4.930 4.340 -0.044 0.000 0.284 180 L C 0.431 177.389 176.870 0.147 0.000 1.078 180 L CA -0.350 54.571 54.840 0.135 0.000 0.815 180 L CB 1.201 43.353 42.059 0.155 0.000 1.162 180 L HN 0.573 nan 8.230 nan 0.000 0.435 181 S N 1.859 117.623 115.700 0.107 0.000 2.546 181 S HA 0.300 4.744 4.470 -0.044 0.000 0.272 181 S C 0.130 174.813 174.600 0.140 0.000 1.140 181 S CA -0.601 57.666 58.200 0.111 0.000 0.920 181 S CB 1.054 64.267 63.200 0.023 0.000 1.083 181 S HN 0.494 nan 8.310 nan 0.000 0.476 182 F N 3.203 123.175 119.950 0.036 0.000 2.502 182 F HA 0.160 4.660 4.527 -0.045 0.000 0.298 182 F C 1.345 177.150 175.800 0.009 0.000 1.111 182 F CA 1.137 59.153 58.000 0.026 0.000 1.445 182 F CB 0.183 39.204 39.000 0.034 0.000 1.081 182 F HN 0.634 nan 8.300 nan 0.000 0.558 183 D N 0.436 120.824 120.400 -0.019 0.000 2.355 183 D HA 0.137 4.751 4.640 -0.044 0.000 0.218 183 D C 0.829 177.053 176.300 -0.127 0.000 1.004 183 D CA 0.585 54.528 54.000 -0.096 0.000 0.880 183 D CB -0.106 40.680 40.800 -0.022 0.000 0.911 183 D HN 0.238 nan 8.370 nan 0.000 0.528 184 A N 0.902 123.655 122.820 -0.111 0.000 2.269 184 A HA 0.565 4.859 4.320 -0.044 0.000 0.319 184 A C -2.340 175.180 177.584 -0.107 0.000 1.110 184 A CA -1.278 50.707 52.037 -0.086 0.000 0.847 184 A CB 0.309 19.279 19.000 -0.049 0.000 1.161 184 A HN -0.132 nan 8.150 nan 0.000 0.497 185 P HA 0.209 nan 4.420 nan 0.000 0.265 185 P C -0.595 176.672 177.300 -0.055 0.000 1.193 185 P CA -0.003 63.058 63.100 -0.065 0.000 0.765 185 P CB 0.429 32.112 31.700 -0.029 0.000 0.823 186 V N 4.749 124.626 119.914 -0.062 0.000 2.583 186 V HA 0.231 4.324 4.120 -0.044 0.000 0.287 186 V C 0.742 176.827 176.094 -0.015 0.000 1.051 186 V CA 0.042 62.317 62.300 -0.042 0.000 1.010 186 V CB 0.259 32.050 31.823 -0.052 0.000 0.988 186 V HN 0.399 nan 8.190 nan 0.000 0.478 187 I N 1.977 122.541 120.570 -0.010 0.000 2.846 187 I HA 0.697 4.841 4.170 -0.044 0.000 0.307 187 I C -0.197 175.915 176.117 -0.008 0.000 1.053 187 I CA -1.205 60.100 61.300 0.009 0.000 1.050 187 I CB 1.804 39.810 38.000 0.010 0.000 1.239 187 I HN 0.473 nan 8.210 nan 0.000 0.439 188 R N 2.791 123.294 120.500 0.005 0.000 2.221 188 R HA 0.419 4.733 4.340 -0.044 0.000 0.327 188 R C 0.252 176.521 176.300 -0.053 0.000 1.033 188 R CA -0.421 55.665 56.100 -0.023 0.000 0.887 188 R CB 1.510 31.805 30.300 -0.008 0.000 1.057 188 R HN 0.775 nan 8.270 nan 0.000 0.455 189 V N 4.130 123.950 119.914 -0.156 0.000 2.287 189 V HA -0.292 3.801 4.120 -0.044 0.000 0.248 189 V C 1.897 177.851 176.094 -0.234 0.000 1.053 189 V CA 1.826 63.925 62.300 -0.334 0.000 1.027 189 V CB -0.427 31.019 31.823 -0.629 0.000 0.646 189 V HN 0.799 nan 8.190 nan 0.000 0.447 190 Q N -0.020 119.676 119.800 -0.174 0.000 2.112 190 Q HA -0.236 4.077 4.340 -0.044 0.000 0.206 190 Q C 1.985 177.950 176.000 -0.058 0.000 0.987 190 Q CA 2.134 57.859 55.803 -0.131 0.000 0.858 190 Q CB -0.411 28.274 28.738 -0.089 0.000 0.905 190 Q HN 0.616 nan 8.270 nan 0.000 0.420 191 D N -1.042 119.347 120.400 -0.019 0.000 2.117 191 D HA -0.142 4.472 4.640 -0.044 0.000 0.198 191 D C 1.575 177.897 176.300 0.036 0.000 0.982 191 D CA 0.829 54.836 54.000 0.011 0.000 0.828 191 D CB -0.316 40.497 40.800 0.021 0.000 0.967 191 D HN 0.275 nan 8.370 nan 0.000 0.464 192 Y N 1.288 121.557 120.300 -0.051 0.000 2.145 192 Y HA -0.146 4.378 4.550 -0.044 0.000 0.286 192 Y C 2.241 178.145 175.900 0.008 0.000 1.145 192 Y CA 1.325 59.418 58.100 -0.012 0.000 1.148 192 Y CB -0.227 38.230 38.460 -0.005 0.000 0.981 192 Y HN -0.107 nan 8.280 nan 0.000 0.507 193 I N 0.106 120.745 120.570 0.115 0.000 2.226 193 I HA -0.299 3.844 4.170 -0.044 0.000 0.245 193 I C 2.023 178.178 176.117 0.064 0.000 1.100 193 I CA 1.700 63.041 61.300 0.067 0.000 1.374 193 I CB -0.427 37.501 38.000 -0.121 0.000 1.057 193 I HN 0.317 nan 8.210 nan 0.000 0.413 194 E N 0.783 120.999 120.200 0.026 0.000 2.265 194 E HA -0.212 4.111 4.350 -0.044 0.000 0.196 194 E C 1.680 178.290 176.600 0.016 0.000 0.996 194 E CA 0.846 57.273 56.400 0.046 0.000 0.832 194 E CB -0.002 29.712 29.700 0.024 0.000 0.756 194 E HN 0.462 nan 8.360 nan 0.000 0.491 195 K N 0.294 120.666 120.400 -0.047 0.000 2.444 195 K HA 0.110 4.404 4.320 -0.044 0.000 0.193 195 K C 0.327 176.879 176.600 -0.079 0.000 1.024 195 K CA -0.074 56.162 56.287 -0.086 0.000 1.077 195 K CB 0.256 32.656 32.500 -0.167 0.000 0.833 195 K HN 0.048 nan 8.250 nan 0.000 0.517 196 L N 1.785 122.992 121.223 -0.027 0.000 2.452 196 L HA 0.044 4.357 4.340 -0.044 0.000 0.267 196 L C 0.321 177.215 176.870 0.041 0.000 1.188 196 L CA -0.462 54.391 54.840 0.022 0.000 0.821 196 L CB 0.268 42.401 42.059 0.123 0.000 1.102 196 L HN 0.070 nan 8.230 nan 0.000 0.470 197 D N 0.859 121.280 120.400 0.035 0.000 2.378 197 D HA -0.055 4.559 4.640 -0.044 0.000 0.238 197 D C 0.684 177.006 176.300 0.037 0.000 1.180 197 D CA -0.115 53.903 54.000 0.029 0.000 0.895 197 D CB 0.614 41.428 40.800 0.023 0.000 1.192 197 D HN 0.433 nan 8.370 nan 0.000 0.438 198 D N 0.174 120.586 120.400 0.019 0.000 2.221 198 D HA -0.149 4.464 4.640 -0.044 0.000 0.204 198 D C 0.826 177.115 176.300 -0.017 0.000 0.982 198 D CA 1.107 55.108 54.000 0.002 0.000 0.857 198 D CB -0.020 40.775 40.800 -0.008 0.000 0.934 198 D HN 0.494 nan 8.370 nan 0.000 0.475 199 D N -0.588 119.809 120.400 -0.005 0.000 2.440 199 D HA 0.016 4.629 4.640 -0.044 0.000 0.216 199 D C 0.114 176.420 176.300 0.010 0.000 1.150 199 D CA -0.236 53.756 54.000 -0.013 0.000 0.832 199 D CB -0.441 40.353 40.800 -0.008 0.000 0.992 199 D HN 0.139 nan 8.370 nan 0.000 0.502 200 E N 0.621 120.844 120.200 0.038 0.000 2.134 200 E HA 0.366 4.690 4.350 -0.044 0.000 0.278 200 E C -0.561 176.112 176.600 0.123 0.000 0.959 200 E CA -0.479 55.965 56.400 0.073 0.000 0.783 200 E CB 1.000 30.747 29.700 0.079 0.000 1.095 200 E HN -0.101 nan 8.360 nan 0.000 0.399 201 S N 3.413 119.188 115.700 0.126 0.000 2.634 201 S HA 0.384 4.828 4.470 -0.044 0.000 0.261 201 S C -0.026 174.718 174.600 0.239 0.000 1.271 201 S CA -0.556 57.757 58.200 0.188 0.000 0.985 201 S CB 0.616 63.901 63.200 0.141 0.000 0.968 201 S HN 0.609 nan 8.310 nan 0.000 0.568 202 I N 0.598 121.341 120.570 0.289 0.000 2.499 202 I HA 0.448 4.592 4.170 -0.044 0.000 0.288 202 I C -1.306 174.899 176.117 0.147 0.000 1.048 202 I CA -0.483 60.970 61.300 0.254 0.000 1.062 202 I CB 1.025 39.232 38.000 0.345 0.000 1.238 202 I HN 0.665 nan 8.210 nan 0.000 0.426 203 C N 8.109 127.464 119.300 0.093 0.000 2.298 203 C HA 0.734 5.168 4.460 -0.044 0.000 0.323 203 C C -0.578 174.364 174.990 -0.080 0.000 1.284 203 C CA -0.248 58.757 59.018 -0.022 0.000 1.577 203 C CB 0.575 28.311 27.740 -0.007 0.000 2.249 203 C HN 0.558 nan 8.230 nan 0.000 0.497 204 V N 7.013 126.772 119.914 -0.257 0.000 2.384 204 V HA 0.428 4.522 4.120 -0.044 0.000 0.287 204 V C -0.423 175.548 176.094 -0.205 0.000 1.020 204 V CA -0.204 61.929 62.300 -0.279 0.000 0.850 204 V CB 1.052 32.467 31.823 -0.680 0.000 0.987 204 V HN 0.775 nan 8.190 nan 0.000 0.436 205 F N 3.964 123.923 119.950 0.015 0.000 2.404 205 F HA 0.515 5.016 4.527 -0.043 0.000 0.358 205 F C 0.230 176.156 175.800 0.211 0.000 1.120 205 F CA -0.519 57.577 58.000 0.160 0.000 1.144 205 F CB 1.468 40.670 39.000 0.337 0.000 1.133 205 F HN 0.182 nan 8.300 nan 0.000 0.495 206 V N 3.049 123.079 119.914 0.194 0.000 2.417 206 V HA 0.465 4.558 4.120 -0.044 0.000 0.291 206 V C 0.464 176.466 176.094 -0.153 0.000 1.024 206 V CA -1.077 61.280 62.300 0.095 0.000 0.861 206 V CB 1.515 33.345 31.823 0.012 0.000 0.985 206 V HN 0.885 nan 8.190 nan 0.000 0.436 207 G N 3.501 112.159 108.800 -0.236 0.000 2.346 207 G HA2 0.396 4.330 3.960 -0.044 0.000 0.275 207 G HA3 0.396 4.330 3.960 -0.044 0.000 0.275 207 G C 0.556 175.329 174.900 -0.212 0.000 1.190 207 G CA 0.219 44.994 45.100 -0.542 0.000 1.015 207 G HN 1.126 nan 8.290 nan 0.000 0.441 208 A N 4.731 127.428 122.820 -0.205 0.000 3.135 208 A HA 0.542 4.835 4.320 -0.044 0.000 0.253 208 A C 0.733 178.282 177.584 -0.058 0.000 1.638 208 A CA -0.258 51.725 52.037 -0.091 0.000 1.295 208 A CB -0.739 18.227 19.000 -0.057 0.000 1.106 208 A HN 0.878 nan 8.150 nan 0.000 0.648 209 M N -2.573 116.996 119.600 -0.051 0.000 2.664 209 M HA 0.759 5.212 4.480 -0.044 0.000 0.279 209 M C 0.200 176.496 176.300 -0.008 0.000 1.275 209 M CA -0.260 55.027 55.300 -0.021 0.000 0.829 209 M CB 1.643 34.233 32.600 -0.017 0.000 1.727 209 M HN 0.070 nan 8.290 nan 0.000 0.459 210 A N 0.784 123.603 122.820 -0.001 0.000 1.911 210 A HA 0.339 4.633 4.320 -0.044 0.000 0.212 210 A C 0.802 178.391 177.584 0.008 0.000 1.189 210 A CA 0.577 52.612 52.037 -0.004 0.000 0.639 210 A CB 0.281 19.275 19.000 -0.009 0.000 0.839 210 A HN 0.777 nan 8.150 nan 0.000 0.449 211 R N -1.966 118.546 120.500 0.020 0.000 2.604 211 R HA 0.550 4.863 4.340 -0.044 0.000 0.281 211 R C -0.613 175.719 176.300 0.053 0.000 1.020 211 R CA 0.113 56.233 56.100 0.033 0.000 0.899 211 R CB 2.133 32.446 30.300 0.022 0.000 1.205 211 R HN 0.552 nan 8.270 nan 0.000 0.450 212 G N 1.676 110.521 108.800 0.076 0.000 2.328 212 G HA2 0.089 4.022 3.960 -0.044 0.000 0.299 212 G HA3 0.089 4.022 3.960 -0.044 0.000 0.299 212 G C -1.496 173.480 174.900 0.127 0.000 1.435 212 G CA -1.081 44.078 45.100 0.099 0.000 0.865 212 G HN 0.323 nan 8.290 nan 0.000 0.601 213 K N -0.335 120.136 120.400 0.118 0.000 2.180 213 K HA 0.323 4.616 4.320 -0.044 0.000 0.251 213 K C 0.285 176.952 176.600 0.111 0.000 1.014 213 K CA 0.098 56.439 56.287 0.089 0.000 0.913 213 K CB 0.746 33.272 32.500 0.042 0.000 1.008 213 K HN 0.599 nan 8.250 nan 0.000 0.490 214 D N 0.119 120.508 120.400 -0.019 0.000 2.370 214 D HA -0.082 4.531 4.640 -0.044 0.000 0.230 214 D C 0.340 176.302 176.300 -0.563 0.000 1.143 214 D CA -0.085 53.768 54.000 -0.244 0.000 0.834 214 D CB -0.351 40.358 40.800 -0.151 0.000 0.944 214 D HN 0.459 nan 8.370 nan 0.000 0.504 215 N N 0.781 119.276 118.700 -0.341 0.000 2.268 215 N HA -0.053 4.661 4.740 -0.044 0.000 0.204 215 N C 0.860 176.197 175.510 -0.289 0.000 1.124 215 N CA -0.455 52.412 53.050 -0.306 0.000 0.838 215 N CB -0.977 37.424 38.487 -0.143 0.000 0.994 215 N HN 0.307 nan 8.380 nan 0.000 0.489 216 F N -0.934 118.995 119.950 -0.035 0.000 2.546 216 F HA 0.383 4.887 4.527 -0.038 0.000 0.298 216 F C 1.263 177.020 175.800 -0.071 0.000 1.120 216 F CA 0.030 58.017 58.000 -0.022 0.000 1.456 216 F CB -0.398 38.627 39.000 0.042 0.000 1.088 216 F HN 0.167 nan 8.300 nan 0.000 0.572 217 A N -0.733 121.942 122.820 -0.241 0.000 2.630 217 A HA 0.258 4.551 4.320 -0.044 0.000 0.287 217 A C 1.041 178.354 177.584 -0.452 0.000 1.040 217 A CA -0.179 51.665 52.037 -0.321 0.000 0.971 217 A CB -0.550 18.100 19.000 -0.583 0.000 1.241 217 A HN 0.106 nan 8.150 nan 0.000 0.558 218 D N 1.549 121.723 120.400 -0.377 0.000 2.228 218 D HA -0.194 4.419 4.640 -0.044 0.000 0.203 218 D C 1.946 178.063 176.300 -0.305 0.000 0.988 218 D CA 1.600 55.418 54.000 -0.303 0.000 0.864 218 D CB 0.141 40.801 40.800 -0.233 0.000 0.928 218 D HN 0.777 nan 8.370 nan 0.000 0.469 219 E N -0.444 119.483 120.200 -0.455 0.000 2.427 219 E HA -0.163 4.160 4.350 -0.044 0.000 0.196 219 E C 0.889 177.264 176.600 -0.375 0.000 1.028 219 E CA 0.797 56.914 56.400 -0.472 0.000 0.864 219 E CB -0.226 29.092 29.700 -0.636 0.000 0.813 219 E HN 0.386 nan 8.360 nan 0.000 0.514 220 Y N 0.876 121.062 120.300 -0.190 0.000 2.638 220 Y HA 0.151 4.675 4.550 -0.044 0.000 0.275 220 Y C 1.463 177.265 175.900 -0.163 0.000 1.122 220 Y CA -0.430 57.562 58.100 -0.180 0.000 1.266 220 Y CB 0.003 38.293 38.460 -0.283 0.000 1.317 220 Y HN -0.078 nan 8.280 nan 0.000 0.501 221 V N -0.843 119.010 119.914 -0.101 0.000 2.834 221 V HA 0.282 4.376 4.120 -0.044 0.000 0.301 221 V C 0.640 176.734 176.094 -0.001 0.000 1.066 221 V CA -0.523 61.743 62.300 -0.057 0.000 1.052 221 V CB 1.402 33.141 31.823 -0.140 0.000 1.021 221 V HN 0.134 nan 8.190 nan 0.000 0.480 222 D N 0.931 121.363 120.400 0.055 0.000 2.301 222 D HA 0.160 4.774 4.640 -0.044 0.000 0.206 222 D C 0.543 176.878 176.300 0.058 0.000 0.979 222 D CA 1.027 55.064 54.000 0.062 0.000 0.874 222 D CB 0.869 41.730 40.800 0.102 0.000 0.968 222 D HN 0.878 nan 8.370 nan 0.000 0.510 223 E N -0.113 120.123 120.200 0.058 0.000 2.380 223 E HA 0.234 4.557 4.350 -0.044 0.000 0.281 223 E C -1.478 175.130 176.600 0.015 0.000 0.999 223 E CA -0.642 55.792 56.400 0.055 0.000 0.800 223 E CB 1.783 31.564 29.700 0.135 0.000 1.228 223 E HN -0.270 nan 8.360 nan 0.000 0.436 224 K N 1.760 122.153 120.400 -0.011 0.000 2.182 224 K HA 0.586 4.879 4.320 -0.044 0.000 0.262 224 K C -0.765 175.819 176.600 -0.027 0.000 0.957 224 K CA -0.834 55.434 56.287 -0.032 0.000 0.842 224 K CB 1.999 34.463 32.500 -0.060 0.000 1.099 224 K HN 0.351 nan 8.250 nan 0.000 0.438 225 V N -1.705 118.190 119.914 -0.032 0.000 3.078 225 V HA 0.849 4.943 4.120 -0.044 0.000 0.311 225 V C -0.283 175.811 176.094 -0.001 0.000 1.138 225 V CA -0.902 61.372 62.300 -0.043 0.000 1.007 225 V CB 1.833 33.576 31.823 -0.133 0.000 1.045 225 V HN 0.805 nan 8.190 nan 0.000 0.432 226 G N 0.799 109.596 108.800 -0.004 0.000 2.432 226 G HA2 0.621 4.554 3.960 -0.044 0.000 0.331 226 G HA3 0.621 4.554 3.960 -0.044 0.000 0.331 226 G C -0.137 174.792 174.900 0.049 0.000 1.170 226 G CA -0.842 44.282 45.100 0.039 0.000 0.943 226 G HN 0.935 nan 8.290 nan 0.000 0.483 227 L N 0.243 121.525 121.223 0.098 0.000 2.616 227 L HA 0.326 4.639 4.340 -0.044 0.000 0.229 227 L C 1.034 177.953 176.870 0.081 0.000 1.110 227 L CA 0.216 55.104 54.840 0.079 0.000 0.884 227 L CB 0.560 42.685 42.059 0.110 0.000 1.115 227 L HN 0.480 nan 8.230 nan 0.000 0.481 228 S N -1.150 114.621 115.700 0.118 0.000 2.565 228 S HA 0.316 4.759 4.470 -0.044 0.000 0.269 228 S C 0.105 174.777 174.600 0.120 0.000 1.153 228 S CA -0.680 57.598 58.200 0.130 0.000 0.835 228 S CB 1.309 64.638 63.200 0.214 0.000 1.122 228 S HN 0.050 nan 8.310 nan 0.000 0.462 229 N N 0.725 119.407 118.700 -0.030 0.000 2.550 229 N HA 0.051 4.764 4.740 -0.044 0.000 0.186 229 N C -0.643 174.852 175.510 -0.025 0.000 1.110 229 N CA 0.805 53.782 53.050 -0.121 0.000 0.912 229 N CB -0.066 38.227 38.487 -0.324 0.000 0.968 229 N HN 0.547 nan 8.380 nan 0.000 0.448 230 Y N 0.659 121.108 120.300 0.249 0.000 2.361 230 Y HA 0.379 4.903 4.550 -0.045 0.000 0.332 230 Y C -2.021 173.872 175.900 -0.010 0.000 1.101 230 Y CA -2.688 55.480 58.100 0.113 0.000 1.137 230 Y CB 0.696 39.168 38.460 0.019 0.000 1.207 230 Y HN -0.137 nan 8.280 nan 0.000 0.463 231 P HA 0.091 nan 4.420 nan 0.000 0.267 231 P C -0.892 176.344 177.300 -0.106 0.000 1.205 231 P CA 0.326 63.132 63.100 -0.488 0.000 0.765 231 P CB 0.475 31.794 31.700 -0.635 0.000 0.828 232 L N 1.738 122.950 121.223 -0.018 0.000 2.334 232 L HA 0.451 4.764 4.340 -0.044 0.000 0.273 232 L C 0.878 177.747 176.870 -0.000 0.000 1.013 232 L CA -0.945 53.904 54.840 0.014 0.000 0.816 232 L CB 1.737 43.834 42.059 0.064 0.000 1.278 232 L HN 0.351 nan 8.230 nan 0.000 0.431 233 S N 0.838 116.531 115.700 -0.012 0.000 2.584 233 S HA 0.224 4.667 4.470 -0.044 0.000 0.270 233 S C 1.146 175.748 174.600 0.004 0.000 1.346 233 S CA -0.029 58.163 58.200 -0.014 0.000 1.018 233 S CB 1.444 64.627 63.200 -0.029 0.000 0.899 233 S HN 0.736 nan 8.310 nan 0.000 0.542 234 A N 1.869 124.689 122.820 -0.001 0.000 1.908 234 A HA -0.077 4.217 4.320 -0.044 0.000 0.218 234 A C 2.502 180.085 177.584 -0.001 0.000 1.181 234 A CA 2.124 54.163 52.037 0.004 0.000 0.627 234 A CB -1.612 17.379 19.000 -0.015 0.000 0.818 234 A HN 1.004 nan 8.150 nan 0.000 0.445 235 S N -0.828 114.861 115.700 -0.019 0.000 2.368 235 S HA -0.121 4.322 4.470 -0.044 0.000 0.225 235 S C 1.890 176.486 174.600 -0.008 0.000 1.030 235 S CA 1.612 59.797 58.200 -0.026 0.000 0.999 235 S CB -0.462 62.710 63.200 -0.047 0.000 0.844 235 S HN 0.303 nan 8.310 nan 0.000 0.459 236 V N 1.991 121.902 119.914 -0.004 0.000 2.427 236 V HA -0.086 4.007 4.120 -0.044 0.000 0.248 236 V C 2.815 178.931 176.094 0.036 0.000 1.051 236 V CA 1.637 63.940 62.300 0.005 0.000 1.048 236 V CB -1.264 30.557 31.823 -0.004 0.000 0.666 236 V HN 0.601 nan 8.190 nan 0.000 0.456 237 A N -1.018 121.833 122.820 0.052 0.000 1.902 237 A HA -0.246 4.047 4.320 -0.044 0.000 0.217 237 A C 2.376 180.029 177.584 0.114 0.000 1.181 237 A CA 2.119 54.212 52.037 0.094 0.000 0.623 237 A CB -1.085 17.974 19.000 0.100 0.000 0.818 237 A HN 0.580 nan 8.150 nan 0.000 0.443 238 C N -0.014 119.329 119.300 0.071 0.000 2.413 238 C HA -0.123 4.310 4.460 -0.044 0.000 0.276 238 C C 3.473 178.519 174.990 0.094 0.000 1.236 238 C CA 1.606 60.666 59.018 0.069 0.000 1.735 238 C CB -1.242 26.511 27.740 0.021 0.000 2.031 238 C HN 0.808 nan 8.230 nan 0.000 0.474 239 S N 1.035 116.772 115.700 0.061 0.000 2.382 239 S HA -0.220 4.224 4.470 -0.044 0.000 0.228 239 S C 1.745 176.396 174.600 0.085 0.000 1.027 239 S CA 1.864 60.099 58.200 0.059 0.000 0.991 239 S CB -0.397 62.816 63.200 0.022 0.000 0.823 239 S HN 0.547 nan 8.310 nan 0.000 0.469 240 K N 1.009 121.457 120.400 0.079 0.000 2.026 240 K HA 0.065 4.359 4.320 -0.044 0.000 0.208 240 K C 1.708 178.353 176.600 0.075 0.000 1.048 240 K CA 1.501 57.824 56.287 0.061 0.000 0.929 240 K CB -0.895 31.638 32.500 0.055 0.000 0.713 240 K HN 0.438 nan 8.250 nan 0.000 0.439 241 F N -0.001 119.956 119.950 0.013 0.000 2.186 241 F HA -0.200 4.303 4.527 -0.041 0.000 0.299 241 F C 2.157 177.938 175.800 -0.032 0.000 1.090 241 F CA 1.153 59.145 58.000 -0.014 0.000 1.307 241 F CB -0.168 38.821 39.000 -0.019 0.000 1.019 241 F HN 0.085 nan 8.300 nan 0.000 0.489 242 C N -0.926 118.493 119.300 0.198 0.000 2.432 242 C HA -0.242 4.191 4.460 -0.044 0.000 0.277 242 C C 2.665 177.678 174.990 0.039 0.000 1.249 242 C CA 1.754 60.836 59.018 0.107 0.000 1.725 242 C CB -1.501 26.294 27.740 0.092 0.000 2.028 242 C HN 0.611 nan 8.230 nan 0.000 0.477 243 H N 0.583 119.635 119.070 -0.030 0.000 2.319 243 H HA -0.037 4.492 4.556 -0.045 0.000 0.299 243 H C 2.285 177.548 175.328 -0.109 0.000 1.092 243 H CA 2.140 58.156 56.048 -0.054 0.000 1.302 243 H CB -0.605 29.132 29.762 -0.042 0.000 1.373 243 H HN 0.368 nan 8.280 nan 0.000 0.497 244 G N -0.223 108.543 108.800 -0.057 0.000 2.442 244 G HA2 -0.284 3.650 3.960 -0.044 0.000 0.219 244 G HA3 -0.284 3.650 3.960 -0.044 0.000 0.219 244 G C 1.838 176.533 174.900 -0.342 0.000 1.141 244 G CA 0.852 45.831 45.100 -0.202 0.000 0.763 244 G HN 0.621 nan 8.290 nan 0.000 0.554 245 A N 0.754 123.351 122.820 -0.372 0.000 1.929 245 A HA 0.098 4.392 4.320 -0.044 0.000 0.216 245 A C 2.127 179.460 177.584 -0.418 0.000 1.176 245 A CA 1.735 53.427 52.037 -0.575 0.000 0.628 245 A CB -0.299 18.382 19.000 -0.532 0.000 0.816 245 A HN 0.415 nan 8.150 nan 0.000 0.444 246 E N 0.161 120.224 120.200 -0.229 0.000 2.118 246 E HA -0.200 4.123 4.350 -0.044 0.000 0.195 246 E C 1.371 177.877 176.600 -0.157 0.000 0.992 246 E CA 1.363 57.685 56.400 -0.130 0.000 0.804 246 E CB -0.133 29.483 29.700 -0.139 0.000 0.741 246 E HN 0.535 nan 8.360 nan 0.000 0.458 247 D N 0.191 120.425 120.400 -0.277 0.000 2.084 247 D HA -0.093 4.521 4.640 -0.044 0.000 0.196 247 D C 1.945 178.177 176.300 -0.113 0.000 0.985 247 D CA 1.345 55.219 54.000 -0.208 0.000 0.826 247 D CB -0.390 40.262 40.800 -0.246 0.000 0.978 247 D HN 0.165 nan 8.370 nan 0.000 0.456 248 A N 0.429 123.140 122.820 -0.182 0.000 1.940 248 A HA -0.170 4.123 4.320 -0.044 0.000 0.219 248 A C 1.409 179.063 177.584 0.117 0.000 1.176 248 A CA 1.039 53.004 52.037 -0.120 0.000 0.631 248 A CB -0.760 18.046 19.000 -0.324 0.000 0.814 248 A HN 0.272 nan 8.150 nan 0.000 0.446 249 W N -1.159 120.128 121.300 -0.022 0.000 3.239 249 W HA 0.275 4.906 4.660 -0.047 0.000 0.348 249 W C 0.634 177.142 176.519 -0.018 0.000 1.183 249 W CA -0.386 56.952 57.345 -0.011 0.000 1.819 249 W CB -1.276 28.186 29.460 0.003 0.000 1.091 249 W HN 0.583 nan 8.180 nan 0.000 0.629 250 N N 1.062 119.853 118.700 0.152 0.000 2.740 250 N HA -0.232 4.481 4.740 -0.044 0.000 0.248 250 N C -0.680 174.876 175.510 0.076 0.000 1.062 250 N CA 0.500 53.599 53.050 0.081 0.000 0.704 250 N CB -1.550 36.982 38.487 0.074 0.000 0.968 250 N HN 0.125 nan 8.380 nan 0.000 0.547 251 I N 1.096 121.713 120.570 0.079 0.000 2.312 251 I HA 0.240 4.383 4.170 -0.044 0.000 0.291 251 I C 0.942 177.072 176.117 0.021 0.000 1.031 251 I CA -0.482 60.855 61.300 0.063 0.000 1.293 251 I CB 0.657 38.715 38.000 0.095 0.000 1.403 251 I HN 0.100 nan 8.210 nan 0.000 0.484 252 L N 0.000 121.235 121.223 0.021 0.000 2.949 252 L HA 0.000 4.313 4.340 -0.044 0.000 0.249 252 L CA 0.000 54.847 54.840 0.011 0.000 0.813 252 L CB 0.000 42.066 42.059 0.012 0.000 0.961 252 L HN 0.000 nan 8.230 nan 0.000 0.502