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 1jnk_1_A DATA FIRST_RESID 45 DATA SEQUENCE DNQFYSVEVG DSTFTVLKRY QNLKPIGSGA QGIVCAAYDA VLDRNVAIKK DATA SEQUENCE LSRPFQNQTH AKRAYRELVL MKCVNHKNII SLLNVFTPQK TLEEFQDVYL DATA SEQUENCE VMELMDANLC QVIQMELDHE RMSYLLYQML CGIKHLHSAG IIHRDLKPSN DATA SEQUENCE IVVKSDCTLK ILDFGLAXXX XXSFMMTPYV VTRYYRAPEV ILGMGYKENV DATA SEQUENCE DIWSVGCIMG EMVRHKILFP GRDYIDQWNK VIEQLGTPCP EFMKKLQPTV DATA SEQUENCE RNYVENRPKY AGLTFPKLFP DSLFPADSEH NKLKASQARD LLSKMLVIDP DATA SEQUENCE AKRISVDDAL QHPYINVWYD PAEVEAPPPX XXXXQLDERE HTIEEWKELI DATA SEQUENCE YKEVMN 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 45 D HA 0.000 nan 4.640 nan 0.000 0.175 45 D C 0.000 176.304 176.300 0.007 0.000 2.045 45 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 45 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 46 N N 1.167 119.887 118.700 0.033 0.000 2.492 46 N HA 0.037 4.740 4.740 -0.061 0.000 0.262 46 N C 0.972 176.489 175.510 0.012 0.000 1.202 46 N CA 0.648 53.740 53.050 0.070 0.000 0.926 46 N CB 1.006 39.567 38.487 0.125 0.000 1.078 46 N HN 0.217 nan 8.380 nan 0.000 0.454 47 Q N 1.474 121.245 119.800 -0.048 0.000 2.369 47 Q HA 0.031 4.334 4.340 -0.061 0.000 0.206 47 Q C -0.314 175.354 176.000 -0.554 0.000 0.963 47 Q CA 0.875 56.468 55.803 -0.350 0.000 0.894 47 Q CB 0.170 28.567 28.738 -0.568 0.000 0.965 47 Q HN 0.516 nan 8.270 nan 0.000 0.475 48 F N -0.799 119.155 119.950 0.007 0.000 2.594 48 F HA 0.462 4.952 4.527 -0.062 0.000 0.335 48 F C -0.243 175.645 175.800 0.147 0.000 1.058 48 F CA -1.431 56.584 58.000 0.025 0.000 0.981 48 F CB 1.086 40.076 39.000 -0.015 0.000 1.289 48 F HN -0.107 nan 8.300 nan 0.000 0.490 49 Y N -2.076 118.343 120.300 0.199 0.000 2.638 49 Y HA 0.784 5.297 4.550 -0.061 0.000 0.335 49 Y C -1.580 174.411 175.900 0.152 0.000 1.155 49 Y CA -1.472 56.708 58.100 0.133 0.000 1.046 49 Y CB 1.479 39.985 38.460 0.076 0.000 1.303 49 Y HN 0.380 nan 8.280 nan 0.000 0.460 50 S N 1.857 117.666 115.700 0.183 0.000 2.561 50 S HA 0.712 5.145 4.470 -0.061 0.000 0.303 50 S C -1.081 173.616 174.600 0.163 0.000 1.110 50 S CA -0.673 57.578 58.200 0.084 0.000 1.034 50 S CB 1.292 64.555 63.200 0.104 0.000 1.010 50 S HN 0.986 nan 8.310 nan 0.000 0.482 51 V N 0.700 120.687 119.914 0.121 0.000 2.769 51 V HA 0.697 4.781 4.120 -0.061 0.000 0.312 51 V C -0.804 175.382 176.094 0.152 0.000 1.061 51 V CA -1.233 61.166 62.300 0.165 0.000 0.931 51 V CB 1.673 33.612 31.823 0.193 0.000 1.010 51 V HN 0.630 nan 8.190 nan 0.000 0.433 52 E N 2.133 122.408 120.200 0.125 0.000 2.089 52 E HA 0.545 4.859 4.350 -0.061 0.000 0.284 52 E C -0.751 175.905 176.600 0.094 0.000 1.023 52 E CA -0.129 56.340 56.400 0.115 0.000 0.819 52 E CB 1.508 31.260 29.700 0.087 0.000 1.076 52 E HN 0.625 nan 8.360 nan 0.000 0.396 53 V N 3.557 123.541 119.914 0.116 0.000 2.357 53 V HA 0.545 4.628 4.120 -0.061 0.000 0.284 53 V C 1.325 177.460 176.094 0.069 0.000 1.018 53 V CA 0.365 62.693 62.300 0.046 0.000 0.841 53 V CB 0.736 32.508 31.823 -0.086 0.000 0.991 53 V HN 0.933 nan 8.190 nan 0.000 0.437 54 G N 4.355 113.177 108.800 0.038 0.000 5.431 54 G HA2 -0.328 3.596 3.960 -0.061 0.000 0.322 54 G HA3 -0.328 3.596 3.960 -0.061 0.000 0.322 54 G C 0.615 175.544 174.900 0.049 0.000 1.370 54 G CA 1.007 46.131 45.100 0.039 0.000 0.963 54 G HN 0.643 nan 8.290 nan 0.000 0.797 55 D N -0.304 120.134 120.400 0.064 0.000 2.292 55 D HA 0.211 4.814 4.640 -0.061 0.000 0.322 55 D C 1.178 177.516 176.300 0.064 0.000 1.087 55 D CA 1.061 55.094 54.000 0.055 0.000 0.857 55 D CB 0.403 41.230 40.800 0.045 0.000 1.445 55 D HN 0.769 nan 8.370 nan 0.000 0.528 56 S N -0.765 114.992 115.700 0.095 0.000 2.745 56 S HA 0.676 5.109 4.470 -0.061 0.000 0.292 56 S C 0.041 174.732 174.600 0.152 0.000 1.133 56 S CA -0.334 57.927 58.200 0.102 0.000 0.998 56 S CB 2.100 65.363 63.200 0.104 0.000 1.087 56 S HN -0.128 nan 8.310 nan 0.000 0.551 57 T N 1.904 116.532 114.554 0.124 0.000 2.791 57 T HA 0.476 4.789 4.350 -0.061 0.000 0.288 57 T C -1.290 173.518 174.700 0.179 0.000 0.999 57 T CA -0.152 62.039 62.100 0.152 0.000 0.952 57 T CB -0.075 68.847 68.868 0.089 0.000 0.938 57 T HN 0.449 nan 8.240 nan 0.000 0.444 58 F N 2.623 122.618 119.950 0.075 0.000 2.411 58 F HA 0.344 4.834 4.527 -0.062 0.000 0.355 58 F C 1.014 176.826 175.800 0.021 0.000 1.117 58 F CA -0.431 57.644 58.000 0.126 0.000 1.139 58 F CB 1.237 40.300 39.000 0.104 0.000 1.120 58 F HN 0.350 nan 8.300 nan 0.000 0.493 59 T N 5.180 119.789 114.554 0.092 0.000 2.947 59 T HA 0.487 4.800 4.350 -0.061 0.000 0.337 59 T C -0.351 174.250 174.700 -0.165 0.000 1.139 59 T CA -0.531 61.546 62.100 -0.038 0.000 0.992 59 T CB 0.153 69.014 68.868 -0.011 0.000 1.043 59 T HN 0.389 nan 8.240 nan 0.000 0.498 60 V N 1.750 121.583 119.914 -0.135 0.000 3.096 60 V HA 0.692 4.775 4.120 -0.061 0.000 0.319 60 V C 0.169 176.258 176.094 -0.008 0.000 1.103 60 V CA -1.457 60.855 62.300 0.020 0.000 1.016 60 V CB 1.127 33.050 31.823 0.165 0.000 1.090 60 V HN 0.645 nan 8.190 nan 0.000 0.449 61 L N 1.978 123.040 121.223 -0.268 0.000 2.483 61 L HA 0.243 4.547 4.340 -0.061 0.000 0.275 61 L C 1.745 178.500 176.870 -0.192 0.000 1.220 61 L CA -0.327 54.180 54.840 -0.554 0.000 0.833 61 L CB 0.403 41.939 42.059 -0.872 0.000 1.102 61 L HN 0.760 nan 8.230 nan 0.000 0.490 62 K N 2.186 122.480 120.400 -0.177 0.000 2.211 62 K HA -0.179 4.105 4.320 -0.061 0.000 0.204 62 K C 1.808 178.324 176.600 -0.139 0.000 1.047 62 K CA 1.344 57.615 56.287 -0.027 0.000 0.935 62 K CB -0.245 32.177 32.500 -0.129 0.000 0.728 62 K HN 0.597 nan 8.250 nan 0.000 0.452 63 R N -0.238 120.035 120.500 -0.378 0.000 2.189 63 R HA -0.085 4.218 4.340 -0.061 0.000 0.223 63 R C 0.141 176.177 176.300 -0.440 0.000 1.092 63 R CA 0.720 56.531 56.100 -0.481 0.000 0.989 63 R CB -0.449 29.435 30.300 -0.693 0.000 0.876 63 R HN -0.005 nan 8.270 nan 0.000 0.457 64 Y N 2.860 123.162 120.300 0.003 0.000 2.556 64 Y HA 0.277 4.791 4.550 -0.061 0.000 0.352 64 Y C -0.053 175.967 175.900 0.201 0.000 1.006 64 Y CA -0.804 57.337 58.100 0.069 0.000 1.277 64 Y CB 0.649 39.160 38.460 0.086 0.000 1.136 64 Y HN 0.072 nan 8.280 nan 0.000 0.523 65 Q N 1.553 121.531 119.800 0.297 0.000 2.257 65 Q HA 0.287 4.590 4.340 -0.061 0.000 0.262 65 Q C -0.328 175.831 176.000 0.265 0.000 0.997 65 Q CA -1.120 54.853 55.803 0.285 0.000 0.873 65 Q CB 1.441 30.331 28.738 0.254 0.000 1.312 65 Q HN 0.703 nan 8.270 nan 0.000 0.450 66 N N 1.424 120.251 118.700 0.211 0.000 2.498 66 N HA -0.191 4.512 4.740 -0.061 0.000 0.297 66 N C -1.438 174.137 175.510 0.109 0.000 1.338 66 N CA -0.293 52.841 53.050 0.140 0.000 0.681 66 N CB -0.122 38.427 38.487 0.104 0.000 0.952 66 N HN 0.453 nan 8.380 nan 0.000 0.524 67 L N 2.735 124.001 121.223 0.071 0.000 2.276 67 L HA 0.343 4.646 4.340 -0.061 0.000 0.286 67 L C 0.488 177.322 176.870 -0.061 0.000 1.061 67 L CA -0.256 54.566 54.840 -0.029 0.000 0.807 67 L CB 1.445 43.425 42.059 -0.132 0.000 1.177 67 L HN 0.352 nan 8.230 nan 0.000 0.429 68 K N 6.225 126.581 120.400 -0.074 0.000 2.413 68 K HA 0.440 4.723 4.320 -0.061 0.000 0.257 68 K C -2.556 173.986 176.600 -0.098 0.000 0.946 68 K CA -1.776 54.472 56.287 -0.065 0.000 0.823 68 K CB 2.192 34.674 32.500 -0.030 0.000 1.109 68 K HN 0.201 nan 8.250 nan 0.000 0.427 69 P HA 0.027 nan 4.420 nan 0.000 0.270 69 P C 0.254 177.518 177.300 -0.061 0.000 1.242 69 P CA 0.050 63.091 63.100 -0.098 0.000 0.768 69 P CB 0.303 31.960 31.700 -0.071 0.000 0.820 70 I N 1.368 121.903 120.570 -0.058 0.000 3.883 70 I HA 0.446 4.579 4.170 -0.061 0.000 0.305 70 I C 0.686 176.781 176.117 -0.036 0.000 1.247 70 I CA 0.019 61.294 61.300 -0.041 0.000 1.350 70 I CB 0.433 38.411 38.000 -0.036 0.000 1.194 70 I HN 0.250 nan 8.210 nan 0.000 0.441 71 G N 0.258 109.037 108.800 -0.034 0.000 2.695 71 G HA2 0.606 4.529 3.960 -0.061 0.000 0.290 71 G HA3 0.606 4.529 3.960 -0.061 0.000 0.290 71 G C -1.677 173.208 174.900 -0.026 0.000 1.410 71 G CA -0.423 44.658 45.100 -0.033 0.000 0.844 71 G HN 0.093 nan 8.290 nan 0.000 0.478 72 S N -1.595 114.083 115.700 -0.037 0.000 2.533 72 S HA 0.820 5.253 4.470 -0.061 0.000 0.271 72 S C 0.082 174.648 174.600 -0.056 0.000 1.143 72 S CA 0.373 58.551 58.200 -0.037 0.000 0.891 72 S CB 1.394 64.569 63.200 -0.042 0.000 1.105 72 S HN 1.689 nan 8.310 nan 0.000 0.468 73 G N 1.357 110.128 108.800 -0.049 0.000 3.195 73 G HA2 0.709 4.632 3.960 -0.061 0.000 0.217 73 G HA3 0.709 4.632 3.960 -0.061 0.000 0.217 73 G C 0.524 175.410 174.900 -0.023 0.000 1.166 73 G CA 0.125 45.196 45.100 -0.048 0.000 0.812 73 G HN 1.102 nan 8.290 nan 0.000 0.617 74 A N -1.001 121.818 122.820 -0.001 0.000 1.973 74 A HA 0.188 4.471 4.320 -0.061 0.000 0.210 74 A C 2.036 179.616 177.584 -0.005 0.000 1.200 74 A CA 1.593 53.667 52.037 0.062 0.000 0.707 74 A CB -0.274 18.797 19.000 0.119 0.000 0.862 74 A HN 0.604 nan 8.150 nan 0.000 0.461 75 Q N -1.352 118.370 119.800 -0.129 0.000 2.356 75 Q HA 0.443 4.746 4.340 -0.061 0.000 0.205 75 Q C 0.577 176.396 176.000 -0.301 0.000 0.901 75 Q CA 0.559 56.125 55.803 -0.396 0.000 0.938 75 Q CB 0.328 28.823 28.738 -0.405 0.000 1.081 75 Q HN 0.485 nan 8.270 nan 0.000 0.517 76 G N 0.572 109.265 108.800 -0.178 0.000 2.387 76 G HA2 0.393 4.316 3.960 -0.061 0.000 0.294 76 G HA3 0.393 4.316 3.960 -0.061 0.000 0.294 76 G C -1.746 173.112 174.900 -0.070 0.000 1.509 76 G CA -1.085 43.920 45.100 -0.159 0.000 0.806 76 G HN 0.132 nan 8.290 nan 0.000 0.546 77 I N 0.509 121.070 120.570 -0.015 0.000 2.353 77 I HA 0.451 4.585 4.170 -0.061 0.000 0.293 77 I C -0.002 176.218 176.117 0.172 0.000 0.992 77 I CA -1.016 60.341 61.300 0.094 0.000 1.268 77 I CB 1.828 39.947 38.000 0.197 0.000 1.387 77 I HN 0.171 nan 8.210 nan 0.000 0.478 78 V N 5.406 125.368 119.914 0.080 0.000 2.398 78 V HA 0.347 4.430 4.120 -0.061 0.000 0.286 78 V C -0.217 175.863 176.094 -0.023 0.000 1.026 78 V CA -0.489 61.843 62.300 0.053 0.000 0.868 78 V CB 1.387 33.212 31.823 0.004 0.000 0.982 78 V HN 0.805 nan 8.190 nan 0.000 0.443 79 C N 3.860 123.114 119.300 -0.076 0.000 2.493 79 C HA 0.880 5.303 4.460 -0.061 0.000 0.326 79 C C 0.710 175.641 174.990 -0.098 0.000 1.200 79 C CA -0.563 58.338 59.018 -0.194 0.000 1.739 79 C CB 1.394 28.828 27.740 -0.510 0.000 2.300 79 C HN 1.028 nan 8.230 nan 0.000 0.500 80 A N 2.057 124.832 122.820 -0.075 0.000 2.303 80 A HA 0.924 5.207 4.320 -0.061 0.000 0.317 80 A C -0.219 177.365 177.584 -0.001 0.000 1.149 80 A CA 0.029 52.051 52.037 -0.025 0.000 0.822 80 A CB 0.688 19.681 19.000 -0.011 0.000 1.131 80 A HN 1.562 nan 8.150 nan 0.000 0.493 81 A N 0.481 123.329 122.820 0.046 0.000 2.602 81 A HA 0.615 4.899 4.320 -0.061 0.000 0.290 81 A C -1.680 176.026 177.584 0.203 0.000 1.114 81 A CA -0.474 51.634 52.037 0.119 0.000 0.683 81 A CB 0.628 19.701 19.000 0.120 0.000 1.281 81 A HN 1.443 nan 8.150 nan 0.000 0.416 82 Y N 1.102 121.476 120.300 0.123 0.000 2.323 82 Y HA 0.566 5.079 4.550 -0.062 0.000 0.331 82 Y C -0.615 175.397 175.900 0.187 0.000 1.092 82 Y CA -0.897 57.274 58.100 0.118 0.000 1.150 82 Y CB 1.352 39.855 38.460 0.073 0.000 1.200 82 Y HN 0.637 nan 8.280 nan 0.000 0.472 83 D N 4.849 124.958 120.400 -0.486 0.000 2.460 83 D HA 0.375 4.978 4.640 -0.061 0.000 0.232 83 D C 0.591 176.392 176.300 -0.831 0.000 1.079 83 D CA 0.161 53.931 54.000 -0.384 0.000 0.864 83 D CB 1.309 42.107 40.800 -0.003 0.000 1.048 83 D HN 0.773 nan 8.370 nan 0.000 0.523 84 A N 3.269 125.634 122.820 -0.757 0.000 1.892 84 A HA -0.162 4.122 4.320 -0.061 0.000 0.218 84 A C 2.157 179.578 177.584 -0.272 0.000 1.188 84 A CA 1.691 53.438 52.037 -0.484 0.000 0.631 84 A CB -0.593 18.280 19.000 -0.211 0.000 0.822 84 A HN 0.490 nan 8.150 nan 0.000 0.447 85 V N -0.778 118.984 119.914 -0.253 0.000 2.255 85 V HA -0.226 3.857 4.120 -0.061 0.000 0.247 85 V C 2.402 178.427 176.094 -0.116 0.000 1.051 85 V CA 2.025 64.225 62.300 -0.166 0.000 1.018 85 V CB -0.688 31.028 31.823 -0.179 0.000 0.641 85 V HN 0.480 nan 8.190 nan 0.000 0.445 86 L N -0.199 120.952 121.223 -0.119 0.000 2.492 86 L HA 0.143 4.446 4.340 -0.061 0.000 0.223 86 L C 0.824 177.672 176.870 -0.038 0.000 1.132 86 L CA 1.155 55.961 54.840 -0.057 0.000 0.850 86 L CB -0.786 41.260 42.059 -0.022 0.000 0.966 86 L HN 0.592 nan 8.230 nan 0.000 0.454 87 D N 0.683 121.033 120.400 -0.083 0.000 2.828 87 D HA -0.221 4.383 4.640 -0.061 0.000 0.241 87 D C 0.109 176.489 176.300 0.133 0.000 1.142 87 D CA 0.868 54.896 54.000 0.047 0.000 0.755 87 D CB -0.322 40.529 40.800 0.084 0.000 1.014 87 D HN 0.597 nan 8.370 nan 0.000 0.420 88 R N -0.740 119.823 120.500 0.104 0.000 2.765 88 R HA 0.397 4.701 4.340 -0.061 0.000 0.277 88 R C -1.129 175.276 176.300 0.174 0.000 1.028 88 R CA -1.090 55.112 56.100 0.169 0.000 0.860 88 R CB 0.474 30.826 30.300 0.088 0.000 1.270 88 R HN -0.018 nan 8.270 nan 0.000 0.484 89 N N 0.306 119.122 118.700 0.192 0.000 2.524 89 N HA 0.459 5.163 4.740 -0.061 0.000 0.283 89 N C -0.379 175.189 175.510 0.096 0.000 1.142 89 N CA -0.173 52.981 53.050 0.173 0.000 0.984 89 N CB 2.116 40.692 38.487 0.149 0.000 1.155 89 N HN 0.439 nan 8.380 nan 0.000 0.467 90 V N -2.122 117.840 119.914 0.080 0.000 3.160 90 V HA 0.909 4.992 4.120 -0.061 0.000 0.310 90 V C -0.812 175.283 176.094 0.002 0.000 1.181 90 V CA -1.155 61.164 62.300 0.032 0.000 1.047 90 V CB 1.418 33.249 31.823 0.014 0.000 1.068 90 V HN 0.655 nan 8.190 nan 0.000 0.441 91 A N 1.810 124.618 122.820 -0.019 0.000 2.318 91 A HA 0.903 5.186 4.320 -0.061 0.000 0.317 91 A C -0.730 176.833 177.584 -0.034 0.000 1.159 91 A CA -0.605 51.419 52.037 -0.023 0.000 0.799 91 A CB 0.654 19.645 19.000 -0.015 0.000 1.194 91 A HN 0.868 nan 8.150 nan 0.000 0.479 92 I N 2.348 122.910 120.570 -0.012 0.000 2.355 92 I HA 0.348 4.481 4.170 -0.061 0.000 0.288 92 I C 0.109 176.317 176.117 0.152 0.000 0.999 92 I CA -0.363 60.972 61.300 0.058 0.000 1.163 92 I CB 1.749 39.837 38.000 0.145 0.000 1.316 92 I HN 0.642 nan 8.210 nan 0.000 0.454 93 K N 7.103 127.548 120.400 0.075 0.000 2.235 93 K HA 0.372 4.655 4.320 -0.061 0.000 0.266 93 K C -0.723 175.799 176.600 -0.131 0.000 0.980 93 K CA -0.757 55.548 56.287 0.030 0.000 0.849 93 K CB 1.409 33.888 32.500 -0.035 0.000 1.098 93 K HN 0.468 nan 8.250 nan 0.000 0.445 94 K N 5.601 125.865 120.400 -0.227 0.000 2.281 94 K HA 0.188 4.471 4.320 -0.061 0.000 0.272 94 K C -0.947 175.324 176.600 -0.548 0.000 1.048 94 K CA -0.730 55.118 56.287 -0.733 0.000 0.898 94 K CB 0.592 32.388 32.500 -1.174 0.000 1.128 94 K HN 0.393 nan 8.250 nan 0.000 0.460 95 L N 3.665 124.561 121.223 -0.546 0.000 2.334 95 L HA 0.131 4.434 4.340 -0.061 0.000 0.286 95 L C 0.342 176.938 176.870 -0.456 0.000 1.108 95 L CA 0.355 54.944 54.840 -0.418 0.000 0.875 95 L CB 0.593 42.462 42.059 -0.317 0.000 1.246 95 L HN 0.508 nan 8.230 nan 0.000 0.439 96 S N 5.037 120.482 115.700 -0.425 0.000 2.443 96 S HA 0.189 4.623 4.470 -0.061 0.000 0.284 96 S C 0.606 174.947 174.600 -0.432 0.000 1.206 96 S CA -0.393 57.571 58.200 -0.395 0.000 1.074 96 S CB -0.351 62.665 63.200 -0.307 0.000 0.963 96 S HN 0.556 nan 8.310 nan 0.000 0.501 97 R N 3.522 123.698 120.500 -0.540 0.000 3.127 97 R HA -0.106 4.197 4.340 -0.061 0.000 0.247 97 R C -1.989 173.811 176.300 -0.834 0.000 0.896 97 R CA 0.749 56.333 56.100 -0.859 0.000 0.624 97 R CB -1.517 28.394 30.300 -0.648 0.000 1.154 97 R HN 0.634 nan 8.270 nan 0.000 0.474 98 P HA -0.193 nan 4.420 nan 0.000 0.218 98 P C 1.086 178.237 177.300 -0.248 0.000 1.148 98 P CA 1.462 64.341 63.100 -0.369 0.000 0.822 98 P CB -0.272 31.324 31.700 -0.174 0.000 0.784 99 F N 0.718 120.627 119.950 -0.068 0.000 2.811 99 F HA 0.142 4.632 4.527 -0.061 0.000 0.301 99 F C 2.307 178.118 175.800 0.019 0.000 1.151 99 F CA -0.251 57.754 58.000 0.008 0.000 1.412 99 F CB -1.812 37.241 39.000 0.088 0.000 1.113 99 F HN -0.034 nan 8.300 nan 0.000 0.579 100 Q N 2.400 122.061 119.800 -0.232 0.000 2.234 100 Q HA -0.160 4.143 4.340 -0.061 0.000 0.206 100 Q C -0.469 175.543 176.000 0.021 0.000 0.980 100 Q CA 1.445 57.194 55.803 -0.090 0.000 0.869 100 Q CB -0.684 27.946 28.738 -0.180 0.000 0.912 100 Q HN 0.701 nan 8.270 nan 0.000 0.436 101 N N -1.998 116.714 118.700 0.019 0.000 2.484 101 N HA 0.094 4.797 4.740 -0.061 0.000 0.269 101 N C -0.518 174.991 175.510 -0.002 0.000 1.237 101 N CA -0.791 52.272 53.050 0.022 0.000 0.838 101 N CB 0.979 39.433 38.487 -0.055 0.000 1.593 101 N HN -0.093 nan 8.380 nan 0.000 0.485 102 Q N -0.360 119.477 119.800 0.062 0.000 2.234 102 Q HA -0.128 4.175 4.340 -0.061 0.000 0.206 102 Q C 0.685 176.614 176.000 -0.118 0.000 0.980 102 Q CA 2.213 58.042 55.803 0.044 0.000 0.869 102 Q CB -0.276 28.626 28.738 0.273 0.000 0.912 102 Q HN 0.789 nan 8.270 nan 0.000 0.436 103 T N -0.488 114.010 114.554 -0.093 0.000 2.698 103 T HA -0.137 4.176 4.350 -0.061 0.000 0.260 103 T C 1.452 176.091 174.700 -0.101 0.000 1.044 103 T CA 1.180 63.214 62.100 -0.109 0.000 1.149 103 T CB -0.464 68.311 68.868 -0.156 0.000 0.864 103 T HN 0.445 nan 8.240 nan 0.000 0.419 104 H N 0.482 119.451 119.070 -0.169 0.000 2.457 104 H HA 0.049 4.568 4.556 -0.062 0.000 0.297 104 H C 2.442 177.625 175.328 -0.242 0.000 1.092 104 H CA 0.608 56.547 56.048 -0.181 0.000 1.309 104 H CB 0.020 29.678 29.762 -0.173 0.000 1.382 104 H HN 0.367 nan 8.280 nan 0.000 0.535 105 A N 0.892 123.566 122.820 -0.243 0.000 1.898 105 A HA -0.137 4.146 4.320 -0.061 0.000 0.214 105 A C 2.154 179.266 177.584 -0.788 0.000 1.183 105 A CA 1.384 53.106 52.037 -0.525 0.000 0.622 105 A CB -0.168 18.308 19.000 -0.874 0.000 0.824 105 A HN 0.150 nan 8.150 nan 0.000 0.444 106 K N 0.296 120.200 120.400 -0.827 0.000 2.057 106 K HA -0.111 4.172 4.320 -0.061 0.000 0.206 106 K C 2.094 178.576 176.600 -0.196 0.000 1.050 106 K CA 1.732 57.669 56.287 -0.583 0.000 0.935 106 K CB -0.317 32.029 32.500 -0.255 0.000 0.715 106 K HN 0.368 nan 8.250 nan 0.000 0.439 107 R N -0.048 120.369 120.500 -0.137 0.000 2.070 107 R HA -0.049 4.255 4.340 -0.061 0.000 0.232 107 R C 2.107 178.383 176.300 -0.041 0.000 1.138 107 R CA 1.839 57.911 56.100 -0.048 0.000 0.936 107 R CB -0.802 29.494 30.300 -0.006 0.000 0.839 107 R HN 0.244 nan 8.270 nan 0.000 0.429 108 A N -0.318 122.466 122.820 -0.061 0.000 1.883 108 A HA -0.243 4.040 4.320 -0.061 0.000 0.217 108 A C 2.181 179.777 177.584 0.020 0.000 1.186 108 A CA 1.686 53.705 52.037 -0.031 0.000 0.624 108 A CB -1.136 17.843 19.000 -0.035 0.000 0.822 108 A HN 0.645 nan 8.150 nan 0.000 0.444 109 Y N 0.252 120.504 120.300 -0.079 0.000 2.181 109 Y HA -0.202 4.311 4.550 -0.061 0.000 0.288 109 Y C 2.544 178.437 175.900 -0.012 0.000 1.146 109 Y CA 2.210 60.308 58.100 -0.005 0.000 1.164 109 Y CB -0.333 38.156 38.460 0.049 0.000 0.982 109 Y HN 0.327 nan 8.280 nan 0.000 0.515 110 R N 0.259 120.711 120.500 -0.080 0.000 2.075 110 R HA -0.134 4.169 4.340 -0.061 0.000 0.232 110 R C 2.177 178.327 176.300 -0.250 0.000 1.126 110 R CA 1.828 57.830 56.100 -0.164 0.000 0.963 110 R CB -0.208 30.067 30.300 -0.041 0.000 0.858 110 R HN 0.443 nan 8.270 nan 0.000 0.435 111 E N 0.271 120.393 120.200 -0.130 0.000 2.077 111 E HA -0.217 4.096 4.350 -0.061 0.000 0.193 111 E C 1.933 178.446 176.600 -0.144 0.000 0.989 111 E CA 1.054 57.413 56.400 -0.068 0.000 0.800 111 E CB -0.096 29.661 29.700 0.095 0.000 0.746 111 E HN 0.184 nan 8.360 nan 0.000 0.452 112 L N 0.651 121.790 121.223 -0.140 0.000 2.046 112 L HA -0.162 4.141 4.340 -0.061 0.000 0.208 112 L C 2.211 178.961 176.870 -0.201 0.000 1.077 112 L CA 1.372 56.134 54.840 -0.130 0.000 0.747 112 L CB -0.259 41.738 42.059 -0.103 0.000 0.896 112 L HN -0.042 nan 8.230 nan 0.000 0.432 113 V N -0.908 118.811 119.914 -0.326 0.000 2.453 113 V HA -0.226 3.858 4.120 -0.061 0.000 0.247 113 V C 2.342 178.259 176.094 -0.295 0.000 1.048 113 V CA 1.602 63.710 62.300 -0.321 0.000 1.049 113 V CB -0.399 31.171 31.823 -0.421 0.000 0.672 113 V HN 0.376 nan 8.190 nan 0.000 0.457 114 L N -1.425 119.525 121.223 -0.456 0.000 2.162 114 L HA -0.018 4.286 4.340 -0.061 0.000 0.205 114 L C 2.392 179.019 176.870 -0.405 0.000 1.086 114 L CA 1.131 55.593 54.840 -0.629 0.000 0.778 114 L CB -0.400 40.826 42.059 -1.388 0.000 0.928 114 L HN 0.241 nan 8.230 nan 0.000 0.446 115 M N -0.333 119.123 119.600 -0.241 0.000 2.539 115 M HA -0.182 4.261 4.480 -0.061 0.000 0.261 115 M C 1.826 178.155 176.300 0.048 0.000 1.069 115 M CA 1.593 56.957 55.300 0.106 0.000 1.081 115 M CB 0.005 32.703 32.600 0.162 0.000 1.412 115 M HN 0.170 nan 8.290 nan 0.000 0.482 116 K N -1.000 119.382 120.400 -0.030 0.000 2.168 116 K HA -0.030 4.253 4.320 -0.061 0.000 0.201 116 K C 2.080 178.678 176.600 -0.004 0.000 1.049 116 K CA 1.159 57.438 56.287 -0.013 0.000 0.974 116 K CB 0.064 32.542 32.500 -0.036 0.000 0.792 116 K HN 0.513 nan 8.250 nan 0.000 0.463 117 C N 0.010 119.291 119.300 -0.031 0.000 2.522 117 C HA 0.155 4.578 4.460 -0.061 0.000 0.280 117 C C 1.330 176.350 174.990 0.051 0.000 1.303 117 C CA -0.759 58.257 59.018 -0.004 0.000 1.709 117 C CB -0.635 27.084 27.740 -0.035 0.000 2.071 117 C HN -0.075 nan 8.230 nan 0.000 0.492 118 V N 3.732 123.691 119.914 0.074 0.000 2.599 118 V HA 0.157 4.240 4.120 -0.061 0.000 0.300 118 V C -0.104 176.094 176.094 0.173 0.000 1.034 118 V CA 1.082 63.496 62.300 0.190 0.000 1.115 118 V CB -0.001 32.010 31.823 0.313 0.000 0.934 118 V HN 0.697 nan 8.190 nan 0.000 0.485 119 N N 3.095 121.901 118.700 0.178 0.000 2.716 119 N HA 0.332 5.035 4.740 -0.061 0.000 0.253 119 N C -1.109 174.387 175.510 -0.023 0.000 1.170 119 N CA -0.421 52.678 53.050 0.081 0.000 0.807 119 N CB 0.450 38.983 38.487 0.076 0.000 1.183 119 N HN 0.840 nan 8.380 nan 0.000 0.524 120 H N 0.135 119.084 119.070 -0.202 0.000 2.930 120 H HA 0.298 4.816 4.556 -0.062 0.000 0.371 120 H C 0.632 175.847 175.328 -0.188 0.000 1.169 120 H CA -0.728 55.113 56.048 -0.345 0.000 1.157 120 H CB 1.515 30.903 29.762 -0.622 0.000 1.789 120 H HN 0.292 nan 8.280 nan 0.000 0.547 121 K N 1.686 121.696 120.400 -0.650 0.000 2.362 121 K HA -0.050 4.233 4.320 -0.061 0.000 0.200 121 K C -0.125 176.321 176.600 -0.258 0.000 1.046 121 K CA 1.664 57.720 56.287 -0.385 0.000 0.952 121 K CB 0.049 32.326 32.500 -0.372 0.000 0.753 121 K HN 0.462 nan 8.250 nan 0.000 0.466 122 N N 0.375 118.973 118.700 -0.169 0.000 2.214 122 N HA 0.174 4.877 4.740 -0.061 0.000 0.214 122 N C -0.990 174.503 175.510 -0.028 0.000 1.132 122 N CA -0.155 52.865 53.050 -0.050 0.000 0.856 122 N CB 0.662 39.139 38.487 -0.018 0.000 1.020 122 N HN 0.059 nan 8.380 nan 0.000 0.509 123 I N 1.395 121.960 120.570 -0.008 0.000 2.447 123 I HA 0.257 4.390 4.170 -0.061 0.000 0.287 123 I C -0.028 176.068 176.117 -0.036 0.000 1.023 123 I CA -1.225 60.049 61.300 -0.044 0.000 1.083 123 I CB 1.209 39.222 38.000 0.021 0.000 1.245 123 I HN -0.038 nan 8.210 nan 0.000 0.434 124 I N 5.229 125.757 120.570 -0.070 0.000 2.989 124 I HA -0.155 3.978 4.170 -0.061 0.000 0.311 124 I C 0.705 176.837 176.117 0.025 0.000 1.221 124 I CA 1.269 62.549 61.300 -0.034 0.000 1.449 124 I CB 0.343 38.314 38.000 -0.048 0.000 1.325 124 I HN 0.524 nan 8.210 nan 0.000 0.557 125 S N 6.952 122.666 115.700 0.023 0.000 2.578 125 S HA 0.544 4.978 4.470 -0.061 0.000 0.283 125 S C -0.692 173.937 174.600 0.048 0.000 1.195 125 S CA -0.634 57.594 58.200 0.045 0.000 1.050 125 S CB 1.335 64.551 63.200 0.026 0.000 1.012 125 S HN 0.514 nan 8.310 nan 0.000 0.511 126 L N 3.878 125.137 121.223 0.060 0.000 2.275 126 L HA 0.444 4.748 4.340 -0.061 0.000 0.288 126 L C 0.304 177.208 176.870 0.057 0.000 1.046 126 L CA 0.219 55.092 54.840 0.056 0.000 0.805 126 L CB 0.479 42.572 42.059 0.057 0.000 1.193 126 L HN 0.747 nan 8.230 nan 0.000 0.426 127 L N 3.172 124.435 121.223 0.066 0.000 2.316 127 L HA 0.330 4.633 4.340 -0.061 0.000 0.207 127 L C 0.155 177.093 176.870 0.113 0.000 1.070 127 L CA 0.128 55.016 54.840 0.081 0.000 0.820 127 L CB -0.047 42.064 42.059 0.087 0.000 0.992 127 L HN 0.669 nan 8.230 nan 0.000 0.466 128 N N -1.052 117.736 118.700 0.147 0.000 2.504 128 N HA 0.449 5.152 4.740 -0.061 0.000 0.268 128 N C -1.552 174.098 175.510 0.233 0.000 1.184 128 N CA -0.296 52.883 53.050 0.215 0.000 0.875 128 N CB 2.321 41.007 38.487 0.332 0.000 1.630 128 N HN -0.240 nan 8.380 nan 0.000 0.486 129 V N 2.542 122.599 119.914 0.238 0.000 2.735 129 V HA 0.834 4.918 4.120 -0.061 0.000 0.310 129 V C -0.862 175.435 176.094 0.338 0.000 1.061 129 V CA -0.675 61.732 62.300 0.178 0.000 0.913 129 V CB 1.041 32.915 31.823 0.085 0.000 1.005 129 V HN 0.669 nan 8.190 nan 0.000 0.428 130 F N 0.316 120.383 119.950 0.194 0.000 2.744 130 F HA 0.788 5.278 4.527 -0.061 0.000 0.311 130 F C -0.943 175.029 175.800 0.286 0.000 1.144 130 F CA -0.693 57.441 58.000 0.224 0.000 0.938 130 F CB 1.823 40.995 39.000 0.288 0.000 1.292 130 F HN 0.497 nan 8.300 nan 0.000 0.444 131 T N 2.127 116.962 114.554 0.469 0.000 2.921 131 T HA 0.505 4.819 4.350 -0.061 0.000 0.297 131 T C -2.330 172.435 174.700 0.108 0.000 1.013 131 T CA -1.799 60.513 62.100 0.354 0.000 0.990 131 T CB 1.966 71.058 68.868 0.374 0.000 1.023 131 T HN 0.593 nan 8.240 nan 0.000 0.447 132 P HA 0.038 nan 4.420 nan 0.000 0.233 132 P C 0.009 177.071 177.300 -0.397 0.000 1.167 132 P CA 0.395 62.962 63.100 -0.888 0.000 0.770 132 P CB 0.343 31.686 31.700 -0.594 0.000 0.837 133 Q N 0.147 119.931 119.800 -0.027 0.000 2.288 133 Q HA 0.142 4.445 4.340 -0.061 0.000 0.254 133 Q C 1.320 177.411 176.000 0.151 0.000 0.932 133 Q CA -0.023 55.839 55.803 0.098 0.000 0.902 133 Q CB 0.809 29.687 28.738 0.233 0.000 1.203 133 Q HN -0.186 nan 8.270 nan 0.000 0.415 134 K N 0.275 120.747 120.400 0.120 0.000 2.186 134 K HA 0.052 4.335 4.320 -0.061 0.000 0.202 134 K C 0.597 177.302 176.600 0.175 0.000 1.052 134 K CA 0.749 57.120 56.287 0.139 0.000 0.965 134 K CB -0.005 32.554 32.500 0.098 0.000 0.746 134 K HN 0.838 nan 8.250 nan 0.000 0.457 135 T N -2.089 112.539 114.554 0.123 0.000 2.930 135 T HA 0.327 4.640 4.350 -0.061 0.000 0.290 135 T C 0.882 175.451 174.700 -0.219 0.000 1.052 135 T CA -0.884 61.224 62.100 0.014 0.000 1.017 135 T CB 1.421 70.279 68.868 -0.015 0.000 1.137 135 T HN -0.117 nan 8.240 nan 0.000 0.511 136 L N 0.615 121.495 121.223 -0.572 0.000 2.191 136 L HA 0.065 4.368 4.340 -0.061 0.000 0.212 136 L C 2.116 178.796 176.870 -0.318 0.000 1.103 136 L CA 1.891 56.219 54.840 -0.854 0.000 0.769 136 L CB -1.142 40.471 42.059 -0.744 0.000 0.908 136 L HN 0.803 nan 8.230 nan 0.000 0.438 137 E N -0.265 119.827 120.200 -0.179 0.000 2.107 137 E HA -0.135 4.178 4.350 -0.061 0.000 0.191 137 E C 2.034 178.622 176.600 -0.021 0.000 0.982 137 E CA 1.352 57.699 56.400 -0.087 0.000 0.809 137 E CB -0.115 29.548 29.700 -0.062 0.000 0.756 137 E HN 0.605 nan 8.360 nan 0.000 0.459 138 E N -0.075 120.133 120.200 0.014 0.000 2.299 138 E HA -0.024 4.290 4.350 -0.061 0.000 0.193 138 E C -0.068 176.616 176.600 0.141 0.000 0.998 138 E CA -0.331 56.108 56.400 0.065 0.000 0.851 138 E CB -0.017 29.722 29.700 0.066 0.000 0.795 138 E HN 0.122 nan 8.360 nan 0.000 0.492 139 F N 2.325 122.265 119.950 -0.016 0.000 2.548 139 F HA -0.200 4.290 4.527 -0.062 0.000 0.403 139 F C 0.968 176.895 175.800 0.211 0.000 1.004 139 F CA 0.976 59.024 58.000 0.079 0.000 1.177 139 F CB 0.308 39.289 39.000 -0.032 0.000 0.974 139 F HN -0.067 nan 8.300 nan 0.000 0.541 140 Q N 2.324 122.008 119.800 -0.193 0.000 2.570 140 Q HA 0.112 4.415 4.340 -0.061 0.000 0.222 140 Q C -0.525 175.220 176.000 -0.426 0.000 0.769 140 Q CA -0.035 55.639 55.803 -0.216 0.000 0.934 140 Q CB 0.673 29.358 28.738 -0.088 0.000 1.309 140 Q HN 0.569 nan 8.270 nan 0.000 0.565 141 D N 0.417 120.671 120.400 -0.242 0.000 2.340 141 D HA 0.479 5.082 4.640 -0.061 0.000 0.243 141 D C -0.704 175.593 176.300 -0.005 0.000 0.988 141 D CA -0.426 53.441 54.000 -0.222 0.000 0.959 141 D CB 2.651 43.324 40.800 -0.211 0.000 1.226 141 D HN -0.147 nan 8.370 nan 0.000 0.509 142 V N 0.989 120.795 119.914 -0.180 0.000 2.789 142 V HA 0.321 4.404 4.120 -0.061 0.000 0.311 142 V C -1.373 174.454 176.094 -0.446 0.000 1.073 142 V CA -0.783 61.471 62.300 -0.077 0.000 0.921 142 V CB 1.688 33.526 31.823 0.025 0.000 1.009 142 V HN 0.426 nan 8.190 nan 0.000 0.426 143 Y N 4.092 124.130 120.300 -0.436 0.000 2.326 143 Y HA 0.619 5.132 4.550 -0.061 0.000 0.331 143 Y C -0.119 175.487 175.900 -0.489 0.000 0.962 143 Y CA -0.582 57.136 58.100 -0.637 0.000 1.167 143 Y CB 1.681 39.309 38.460 -1.387 0.000 1.148 143 Y HN 0.420 nan 8.280 nan 0.000 0.463 144 L N 4.800 125.919 121.223 -0.173 0.000 2.264 144 L HA 0.577 4.880 4.340 -0.061 0.000 0.289 144 L C -0.666 176.181 176.870 -0.039 0.000 1.044 144 L CA -0.958 53.834 54.840 -0.080 0.000 0.807 144 L CB 1.012 43.035 42.059 -0.060 0.000 1.192 144 L HN 0.297 nan 8.230 nan 0.000 0.425 145 V N 5.085 124.999 119.914 0.000 0.000 2.384 145 V HA 0.521 4.604 4.120 -0.061 0.000 0.287 145 V C 0.149 176.251 176.094 0.014 0.000 1.020 145 V CA -0.258 62.035 62.300 -0.011 0.000 0.850 145 V CB 1.555 33.380 31.823 0.003 0.000 0.987 145 V HN 0.755 nan 8.190 nan 0.000 0.436 146 M N 3.106 122.705 119.600 -0.002 0.000 2.691 146 M HA 0.550 4.994 4.480 -0.061 0.000 0.293 146 M C -0.250 176.055 176.300 0.009 0.000 1.259 146 M CA -0.831 54.476 55.300 0.011 0.000 0.827 146 M CB 1.905 34.508 32.600 0.005 0.000 1.753 146 M HN 0.689 nan 8.290 nan 0.000 0.465 147 E N 1.085 121.291 120.200 0.011 0.000 2.398 147 E HA 0.300 4.613 4.350 -0.061 0.000 0.263 147 E C -1.203 175.399 176.600 0.003 0.000 1.046 147 E CA -0.581 55.826 56.400 0.011 0.000 0.908 147 E CB 0.894 30.598 29.700 0.006 0.000 0.963 147 E HN 0.453 nan 8.360 nan 0.000 0.431 148 L N 3.506 124.735 121.223 0.010 0.000 2.290 148 L HA 0.246 4.549 4.340 -0.061 0.000 0.284 148 L C -0.572 176.296 176.870 -0.002 0.000 1.078 148 L CA -0.117 54.726 54.840 0.005 0.000 0.815 148 L CB 0.971 43.041 42.059 0.018 0.000 1.162 148 L HN 0.629 nan 8.230 nan 0.000 0.435 149 M N 2.829 122.421 119.600 -0.013 0.000 2.706 149 M HA 0.326 4.769 4.480 -0.061 0.000 0.304 149 M C 0.520 176.810 176.300 -0.017 0.000 1.217 149 M CA -0.413 54.875 55.300 -0.020 0.000 0.922 149 M CB 1.245 33.825 32.600 -0.033 0.000 1.637 149 M HN 0.520 nan 8.290 nan 0.000 0.492 150 D N 0.122 120.511 120.400 -0.019 0.000 2.327 150 D HA 0.357 4.960 4.640 -0.061 0.000 0.205 150 D C 0.326 176.614 176.300 -0.021 0.000 0.989 150 D CA 0.575 54.566 54.000 -0.016 0.000 0.873 150 D CB 0.757 41.550 40.800 -0.012 0.000 0.955 150 D HN 0.576 nan 8.370 nan 0.000 0.515 151 A N -0.042 122.761 122.820 -0.028 0.000 2.467 151 A HA 0.391 4.674 4.320 -0.061 0.000 0.301 151 A C -1.284 176.276 177.584 -0.041 0.000 1.126 151 A CA -0.720 51.298 52.037 -0.031 0.000 0.632 151 A CB 0.614 19.599 19.000 -0.025 0.000 1.331 151 A HN -0.030 nan 8.150 nan 0.000 0.482 152 N N -0.929 117.746 118.700 -0.041 0.000 2.434 152 N HA 0.466 5.169 4.740 -0.061 0.000 0.266 152 N C 0.744 176.222 175.510 -0.053 0.000 1.223 152 N CA -0.590 52.429 53.050 -0.051 0.000 0.972 152 N CB 0.847 39.307 38.487 -0.046 0.000 1.207 152 N HN 0.537 nan 8.380 nan 0.000 0.525 153 L N 0.589 121.770 121.223 -0.070 0.000 2.492 153 L HA -0.012 4.292 4.340 -0.061 0.000 0.223 153 L C 1.492 178.334 176.870 -0.048 0.000 1.132 153 L CA 0.371 55.169 54.840 -0.070 0.000 0.850 153 L CB -0.009 41.987 42.059 -0.104 0.000 0.966 153 L HN 0.761 nan 8.230 nan 0.000 0.454 154 C N -0.568 118.707 119.300 -0.041 0.000 2.450 154 C HA -0.120 4.304 4.460 -0.061 0.000 0.279 154 C C 2.571 177.560 174.990 -0.003 0.000 1.335 154 C CA 0.424 59.434 59.018 -0.014 0.000 1.749 154 C CB -0.610 27.124 27.740 -0.009 0.000 1.963 154 C HN 0.554 nan 8.230 nan 0.000 0.501 155 Q N -0.046 119.746 119.800 -0.013 0.000 2.269 155 Q HA -0.035 4.268 4.340 -0.061 0.000 0.201 155 Q C 2.168 178.167 176.000 -0.002 0.000 0.946 155 Q CA 0.951 56.749 55.803 -0.009 0.000 0.877 155 Q CB 0.001 28.729 28.738 -0.016 0.000 0.963 155 Q HN 0.547 nan 8.270 nan 0.000 0.472 156 V N 0.445 120.356 119.914 -0.006 0.000 2.788 156 V HA -0.142 3.941 4.120 -0.061 0.000 0.251 156 V C 1.893 178.003 176.094 0.026 0.000 1.068 156 V CA 1.073 63.375 62.300 0.002 0.000 1.090 156 V CB -0.169 31.647 31.823 -0.013 0.000 0.710 156 V HN 0.329 nan 8.190 nan 0.000 0.467 157 I N -0.201 120.386 120.570 0.028 0.000 2.439 157 I HA -0.214 3.919 4.170 -0.061 0.000 0.251 157 I C 2.313 178.515 176.117 0.141 0.000 1.139 157 I CA 1.244 62.581 61.300 0.062 0.000 1.438 157 I CB -0.107 37.916 38.000 0.039 0.000 1.085 157 I HN 0.335 nan 8.210 nan 0.000 0.427 158 Q N 0.771 120.614 119.800 0.072 0.000 2.515 158 Q HA 0.018 4.321 4.340 -0.061 0.000 0.212 158 Q C 0.286 176.274 176.000 -0.021 0.000 0.970 158 Q CA 0.409 56.231 55.803 0.033 0.000 0.941 158 Q CB 0.002 28.741 28.738 0.002 0.000 0.998 158 Q HN 0.536 nan 8.270 nan 0.000 0.518 159 M N -2.028 117.588 119.600 0.027 0.000 2.644 159 M HA 0.467 4.910 4.480 -0.061 0.000 0.304 159 M C -1.186 175.158 176.300 0.074 0.000 1.215 159 M CA -0.869 54.425 55.300 -0.011 0.000 0.871 159 M CB 1.963 34.563 32.600 0.000 0.000 1.740 159 M HN -0.248 nan 8.290 nan 0.000 0.464 160 E N 2.375 122.586 120.200 0.019 0.000 2.180 160 E HA 0.414 4.727 4.350 -0.061 0.000 0.283 160 E C -1.242 175.394 176.600 0.060 0.000 1.061 160 E CA -0.225 56.228 56.400 0.088 0.000 0.861 160 E CB 1.063 30.775 29.700 0.020 0.000 1.056 160 E HN 0.498 nan 8.360 nan 0.000 0.407 161 L N 3.891 125.153 121.223 0.064 0.000 2.343 161 L HA 0.199 4.502 4.340 -0.061 0.000 0.275 161 L C 0.716 177.589 176.870 0.006 0.000 1.056 161 L CA -0.695 54.167 54.840 0.038 0.000 0.804 161 L CB 0.869 42.956 42.059 0.046 0.000 1.203 161 L HN 0.539 nan 8.230 nan 0.000 0.440 162 D N 0.014 120.429 120.400 0.025 0.000 2.354 162 D HA 0.035 4.638 4.640 -0.061 0.000 0.247 162 D C 0.562 176.899 176.300 0.061 0.000 1.138 162 D CA -0.539 53.465 54.000 0.008 0.000 0.958 162 D CB 0.885 41.724 40.800 0.066 0.000 1.144 162 D HN 0.495 nan 8.370 nan 0.000 0.458 163 H N -0.307 118.907 119.070 0.239 0.000 2.489 163 H HA -0.113 4.410 4.556 -0.054 0.000 0.293 163 H C 1.711 177.160 175.328 0.203 0.000 1.066 163 H CA 1.200 57.422 56.048 0.291 0.000 1.305 163 H CB 0.200 30.163 29.762 0.335 0.000 1.386 163 H HN 0.676 nan 8.280 nan 0.000 0.551 164 E N 1.254 121.643 120.200 0.315 0.000 2.046 164 E HA -0.119 4.194 4.350 -0.061 0.000 0.190 164 E C 2.102 178.922 176.600 0.368 0.000 0.982 164 E CA 0.460 57.069 56.400 0.348 0.000 0.800 164 E CB 0.232 30.093 29.700 0.269 0.000 0.756 164 E HN 0.380 nan 8.360 nan 0.000 0.449 165 R N -0.113 120.523 120.500 0.227 0.000 2.090 165 R HA -0.014 4.289 4.340 -0.061 0.000 0.228 165 R C 2.515 178.902 176.300 0.145 0.000 1.110 165 R CA 1.165 57.364 56.100 0.164 0.000 0.973 165 R CB -0.282 30.083 30.300 0.108 0.000 0.869 165 R HN 0.303 nan 8.270 nan 0.000 0.440 166 M N 1.053 120.751 119.600 0.163 0.000 2.086 166 M HA -0.166 4.277 4.480 -0.061 0.000 0.261 166 M C 2.158 178.560 176.300 0.170 0.000 1.067 166 M CA 2.115 57.515 55.300 0.167 0.000 1.116 166 M CB -0.024 32.726 32.600 0.249 0.000 1.348 166 M HN 0.161 nan 8.290 nan 0.000 0.407 167 S N -0.934 114.848 115.700 0.137 0.000 2.453 167 S HA -0.165 4.269 4.470 -0.061 0.000 0.231 167 S C 1.705 176.398 174.600 0.154 0.000 1.005 167 S CA 0.640 58.866 58.200 0.044 0.000 0.949 167 S CB -0.786 62.212 63.200 -0.336 0.000 0.774 167 S HN 0.634 nan 8.310 nan 0.000 0.510 168 Y N 2.196 122.413 120.300 -0.137 0.000 2.243 168 Y HA 0.261 4.773 4.550 -0.064 0.000 0.293 168 Y C 1.880 177.621 175.900 -0.266 0.000 1.124 168 Y CA 0.471 58.195 58.100 -0.626 0.000 1.159 168 Y CB -0.505 37.380 38.460 -0.958 0.000 1.008 168 Y HN 0.183 nan 8.280 nan 0.000 0.527 169 L N -0.822 120.276 121.223 -0.209 0.000 1.994 169 L HA -0.258 4.045 4.340 -0.061 0.000 0.208 169 L C 2.415 179.175 176.870 -0.182 0.000 1.071 169 L CA 0.936 55.634 54.840 -0.237 0.000 0.745 169 L CB -0.779 41.218 42.059 -0.104 0.000 0.892 169 L HN 0.240 nan 8.230 nan 0.000 0.431 170 L N -0.767 120.422 121.223 -0.057 0.000 2.042 170 L HA -0.291 4.012 4.340 -0.061 0.000 0.210 170 L C 2.561 179.428 176.870 -0.006 0.000 1.076 170 L CA 2.037 56.874 54.840 -0.006 0.000 0.749 170 L CB -1.151 40.969 42.059 0.101 0.000 0.893 170 L HN 0.345 nan 8.230 nan 0.000 0.432 171 Y N 0.697 120.931 120.300 -0.110 0.000 2.352 171 Y HA -0.222 4.291 4.550 -0.060 0.000 0.292 171 Y C 2.646 178.445 175.900 -0.168 0.000 1.136 171 Y CA 1.470 59.523 58.100 -0.078 0.000 1.227 171 Y CB -0.059 38.384 38.460 -0.028 0.000 0.991 171 Y HN 0.284 nan 8.280 nan 0.000 0.545 172 Q N -0.497 119.071 119.800 -0.387 0.000 2.096 172 Q HA -0.132 4.171 4.340 -0.061 0.000 0.197 172 Q C 2.298 178.104 176.000 -0.323 0.000 0.964 172 Q CA 1.659 57.193 55.803 -0.449 0.000 0.838 172 Q CB -0.108 28.340 28.738 -0.482 0.000 0.906 172 Q HN 0.539 nan 8.270 nan 0.000 0.444 173 M N 0.359 119.807 119.600 -0.254 0.000 2.065 173 M HA -0.212 4.231 4.480 -0.061 0.000 0.259 173 M C 2.079 178.254 176.300 -0.210 0.000 1.069 173 M CA 1.554 56.730 55.300 -0.207 0.000 1.110 173 M CB -0.372 32.129 32.600 -0.166 0.000 1.328 173 M HN 0.210 nan 8.290 nan 0.000 0.405 174 L N -1.058 120.045 121.223 -0.201 0.000 2.275 174 L HA -0.209 4.094 4.340 -0.061 0.000 0.215 174 L C 2.527 179.253 176.870 -0.241 0.000 1.119 174 L CA 0.575 55.306 54.840 -0.182 0.000 0.790 174 L CB -0.571 41.428 42.059 -0.101 0.000 0.919 174 L HN 0.458 nan 8.230 nan 0.000 0.443 175 C N -0.254 118.844 119.300 -0.336 0.000 2.466 175 C HA -0.020 4.403 4.460 -0.061 0.000 0.278 175 C C 2.883 177.723 174.990 -0.251 0.000 1.288 175 C CA 0.944 59.774 59.018 -0.313 0.000 1.722 175 C CB -1.164 26.339 27.740 -0.396 0.000 2.017 175 C HN 0.684 nan 8.230 nan 0.000 0.488 176 G N 0.190 108.868 108.800 -0.202 0.000 2.394 176 G HA2 -0.123 3.800 3.960 -0.061 0.000 0.214 176 G HA3 -0.123 3.800 3.960 -0.061 0.000 0.214 176 G C 1.482 176.260 174.900 -0.204 0.000 1.176 176 G CA 0.626 45.611 45.100 -0.191 0.000 0.786 176 G HN 0.502 nan 8.290 nan 0.000 0.533 177 I N 0.748 121.176 120.570 -0.236 0.000 2.264 177 I HA -0.178 3.955 4.170 -0.061 0.000 0.248 177 I C 2.652 178.477 176.117 -0.487 0.000 1.111 177 I CA 1.585 62.684 61.300 -0.335 0.000 1.382 177 I CB -0.030 37.766 38.000 -0.341 0.000 1.060 177 I HN 0.160 nan 8.210 nan 0.000 0.418 178 K N 0.441 120.645 120.400 -0.326 0.000 2.057 178 K HA -0.258 4.025 4.320 -0.061 0.000 0.206 178 K C 2.156 178.677 176.600 -0.132 0.000 1.050 178 K CA 1.717 57.879 56.287 -0.208 0.000 0.935 178 K CB -0.354 32.074 32.500 -0.120 0.000 0.715 178 K HN 0.315 nan 8.250 nan 0.000 0.439 179 H N -0.596 118.303 119.070 -0.284 0.000 2.321 179 H HA -0.032 4.487 4.556 -0.062 0.000 0.300 179 H C 1.553 176.827 175.328 -0.090 0.000 1.087 179 H CA 1.875 57.765 56.048 -0.263 0.000 1.319 179 H CB -0.120 29.291 29.762 -0.586 0.000 1.379 179 H HN 0.133 nan 8.280 nan 0.000 0.501 180 L N 0.195 121.421 121.223 0.005 0.000 2.042 180 L HA -0.209 4.094 4.340 -0.061 0.000 0.210 180 L C 2.151 179.115 176.870 0.157 0.000 1.076 180 L CA 1.935 56.839 54.840 0.106 0.000 0.749 180 L CB -0.989 41.155 42.059 0.142 0.000 0.893 180 L HN 0.520 nan 8.230 nan 0.000 0.432 181 H N -1.777 117.296 119.070 0.004 0.000 2.387 181 H HA -0.107 4.412 4.556 -0.062 0.000 0.299 181 H C 2.252 177.570 175.328 -0.017 0.000 1.090 181 H CA 1.089 57.146 56.048 0.015 0.000 1.332 181 H CB 0.185 29.962 29.762 0.025 0.000 1.386 181 H HN 0.457 nan 8.280 nan 0.000 0.516 182 S N 0.387 116.118 115.700 0.053 0.000 2.453 182 S HA 0.021 4.454 4.470 -0.061 0.000 0.231 182 S C 2.080 176.645 174.600 -0.058 0.000 1.005 182 S CA 0.513 58.693 58.200 -0.032 0.000 0.949 182 S CB 0.154 63.284 63.200 -0.117 0.000 0.774 182 S HN 0.401 nan 8.310 nan 0.000 0.510 183 A N 0.661 123.444 122.820 -0.062 0.000 2.251 183 A HA 0.603 4.887 4.320 -0.061 0.000 0.209 183 A C 1.701 179.293 177.584 0.015 0.000 1.187 183 A CA 0.439 52.453 52.037 -0.038 0.000 0.823 183 A CB -0.860 18.121 19.000 -0.033 0.000 0.846 183 A HN 1.444 nan 8.150 nan 0.000 0.486 184 G N -0.979 107.845 108.800 0.039 0.000 2.157 184 G HA2 -0.192 3.731 3.960 -0.061 0.000 0.239 184 G HA3 -0.192 3.731 3.960 -0.061 0.000 0.239 184 G C 0.017 174.964 174.900 0.079 0.000 0.982 184 G CA 0.140 45.269 45.100 0.048 0.000 0.650 184 G HN 0.444 nan 8.290 nan 0.000 0.527 185 I N 1.394 122.035 120.570 0.120 0.000 2.312 185 I HA 0.478 4.611 4.170 -0.061 0.000 0.290 185 I C 0.294 176.550 176.117 0.232 0.000 1.008 185 I CA -0.661 60.736 61.300 0.163 0.000 1.226 185 I CB 1.250 39.375 38.000 0.209 0.000 1.371 185 I HN -0.020 nan 8.210 nan 0.000 0.468 186 I N 6.234 126.903 120.570 0.165 0.000 2.405 186 I HA 0.155 4.288 4.170 -0.061 0.000 0.280 186 I C 1.354 177.543 176.117 0.119 0.000 1.027 186 I CA -0.443 60.948 61.300 0.152 0.000 1.161 186 I CB 0.843 38.864 38.000 0.035 0.000 1.300 186 I HN 0.688 nan 8.210 nan 0.000 0.463 187 H N 6.815 125.954 119.070 0.114 0.000 2.257 187 H HA -0.201 4.319 4.556 -0.061 0.000 0.292 187 H C 1.149 176.473 175.328 -0.006 0.000 1.075 187 H CA 2.523 58.606 56.048 0.058 0.000 1.212 187 H CB 0.349 30.140 29.762 0.048 0.000 1.354 187 H HN 0.568 nan 8.280 nan 0.000 0.497 188 R N -0.914 119.714 120.500 0.214 0.000 3.977 188 R HA -0.192 4.111 4.340 -0.061 0.000 0.428 188 R C -0.242 176.173 176.300 0.192 0.000 1.079 188 R CA 1.171 57.322 56.100 0.085 0.000 1.269 188 R CB -1.292 28.920 30.300 -0.147 0.000 1.856 188 R HN 0.365 nan 8.270 nan 0.000 0.551 189 D N -0.044 120.609 120.400 0.422 0.000 2.760 189 D HA 0.220 4.824 4.640 -0.061 0.000 0.314 189 D C -0.598 175.851 176.300 0.248 0.000 1.464 189 D CA -0.234 53.958 54.000 0.320 0.000 0.797 189 D CB 0.400 41.329 40.800 0.216 0.000 1.149 189 D HN 0.102 nan 8.370 nan 0.000 0.455 190 L N 1.713 122.936 121.223 -0.001 0.000 2.455 190 L HA 0.214 4.517 4.340 -0.061 0.000 0.272 190 L C 0.559 177.332 176.870 -0.162 0.000 1.174 190 L CA 0.612 55.292 54.840 -0.268 0.000 0.869 190 L CB 0.363 42.224 42.059 -0.331 0.000 1.130 190 L HN 0.035 nan 8.230 nan 0.000 0.474 191 K N 2.321 122.557 120.400 -0.273 0.000 2.536 191 K HA 0.477 4.760 4.320 -0.061 0.000 0.269 191 K C -2.634 173.701 176.600 -0.441 0.000 0.965 191 K CA -1.835 54.132 56.287 -0.534 0.000 0.860 191 K CB 1.435 33.740 32.500 -0.325 0.000 1.423 191 K HN -0.049 nan 8.250 nan 0.000 0.438 192 P HA -0.240 nan 4.420 nan 0.000 0.216 192 P C 1.258 178.452 177.300 -0.176 0.000 1.150 192 P CA 1.745 64.676 63.100 -0.281 0.000 0.837 192 P CB 0.102 31.670 31.700 -0.220 0.000 0.786 193 S N -1.372 114.237 115.700 -0.152 0.000 2.419 193 S HA -0.115 4.318 4.470 -0.061 0.000 0.233 193 S C 1.466 176.011 174.600 -0.092 0.000 1.016 193 S CA 1.161 59.305 58.200 -0.094 0.000 0.974 193 S CB -1.039 62.122 63.200 -0.065 0.000 0.786 193 S HN 0.110 nan 8.310 nan 0.000 0.492 194 N N 0.878 119.511 118.700 -0.112 0.000 2.235 194 N HA 0.399 5.102 4.740 -0.061 0.000 0.209 194 N C -0.650 174.787 175.510 -0.123 0.000 1.122 194 N CA 0.078 53.070 53.050 -0.096 0.000 0.845 194 N CB 0.376 38.824 38.487 -0.064 0.000 1.004 194 N HN 0.501 nan 8.380 nan 0.000 0.499 195 I N 1.176 121.665 120.570 -0.136 0.000 2.418 195 I HA 0.283 4.417 4.170 -0.061 0.000 0.287 195 I C -0.291 175.758 176.117 -0.113 0.000 1.008 195 I CA -1.147 60.068 61.300 -0.141 0.000 1.104 195 I CB 1.899 39.800 38.000 -0.166 0.000 1.264 195 I HN -0.262 nan 8.210 nan 0.000 0.438 196 V N 5.206 125.058 119.914 -0.104 0.000 2.581 196 V HA 0.826 4.910 4.120 -0.061 0.000 0.303 196 V C -0.136 175.908 176.094 -0.084 0.000 1.041 196 V CA -0.703 61.547 62.300 -0.083 0.000 0.907 196 V CB 1.581 33.363 31.823 -0.069 0.000 0.994 196 V HN 0.529 nan 8.190 nan 0.000 0.442 197 V N 0.858 120.732 119.914 -0.068 0.000 2.960 197 V HA 0.743 4.826 4.120 -0.061 0.000 0.315 197 V C -0.385 175.684 176.094 -0.041 0.000 1.087 197 V CA -0.851 61.412 62.300 -0.062 0.000 0.982 197 V CB 1.824 33.612 31.823 -0.058 0.000 1.039 197 V HN 1.057 nan 8.190 nan 0.000 0.437 198 K N 0.936 121.316 120.400 -0.033 0.000 2.245 198 K HA 0.565 4.849 4.320 -0.061 0.000 0.234 198 K C 1.120 177.714 176.600 -0.009 0.000 1.021 198 K CA -0.262 56.014 56.287 -0.018 0.000 0.898 198 K CB 1.980 34.471 32.500 -0.014 0.000 1.163 198 K HN 0.785 nan 8.250 nan 0.000 0.459 199 S N 1.034 116.733 115.700 -0.003 0.000 2.423 199 S HA -0.128 4.305 4.470 -0.061 0.000 0.231 199 S C 0.785 175.390 174.600 0.008 0.000 1.014 199 S CA 1.390 59.590 58.200 0.001 0.000 0.965 199 S CB -0.186 63.014 63.200 0.000 0.000 0.785 199 S HN 0.715 nan 8.310 nan 0.000 0.495 200 D N -0.061 120.346 120.400 0.012 0.000 2.323 200 D HA 0.073 4.676 4.640 -0.061 0.000 0.239 200 D C 0.544 176.871 176.300 0.044 0.000 1.129 200 D CA -0.129 53.883 54.000 0.018 0.000 0.865 200 D CB -0.819 39.989 40.800 0.015 0.000 0.913 200 D HN 0.261 nan 8.370 nan 0.000 0.517 201 C N 0.533 119.860 119.300 0.046 0.000 4.392 201 C HA -0.173 4.251 4.460 -0.061 0.000 0.280 201 C C 0.693 175.735 174.990 0.087 0.000 1.381 201 C CA 0.933 59.999 59.018 0.079 0.000 1.871 201 C CB -2.875 24.945 27.740 0.133 0.000 1.323 201 C HN 0.664 nan 8.230 nan 0.000 0.772 202 T N -0.327 114.251 114.554 0.040 0.000 2.897 202 T HA 0.550 4.863 4.350 -0.061 0.000 0.294 202 T C -0.417 174.219 174.700 -0.108 0.000 1.004 202 T CA -0.407 61.676 62.100 -0.028 0.000 1.106 202 T CB 2.186 71.049 68.868 -0.008 0.000 0.949 202 T HN 0.761 nan 8.240 nan 0.000 0.520 203 L N 1.109 122.219 121.223 -0.187 0.000 2.341 203 L HA 0.809 5.112 4.340 -0.061 0.000 0.267 203 L C -0.868 175.906 176.870 -0.161 0.000 1.009 203 L CA -0.912 53.820 54.840 -0.179 0.000 0.819 203 L CB 1.976 43.895 42.059 -0.234 0.000 1.323 203 L HN 0.739 nan 8.230 nan 0.000 0.425 204 K N 3.889 124.207 120.400 -0.137 0.000 2.527 204 K HA 0.545 4.828 4.320 -0.061 0.000 0.260 204 K C -1.569 174.949 176.600 -0.136 0.000 0.937 204 K CA -0.482 55.730 56.287 -0.125 0.000 0.826 204 K CB 2.411 34.852 32.500 -0.099 0.000 1.359 204 K HN 0.455 nan 8.250 nan 0.000 0.434 205 I N 4.202 124.681 120.570 -0.151 0.000 2.353 205 I HA 0.141 4.275 4.170 -0.061 0.000 0.293 205 I C 1.107 177.108 176.117 -0.194 0.000 0.992 205 I CA -0.404 60.788 61.300 -0.180 0.000 1.268 205 I CB 1.001 38.875 38.000 -0.209 0.000 1.387 205 I HN 0.526 nan 8.210 nan 0.000 0.478 206 L N 3.496 124.621 121.223 -0.163 0.000 2.034 206 L HA -0.037 4.266 4.340 -0.061 0.000 0.203 206 L C 0.863 177.612 176.870 -0.202 0.000 1.074 206 L CA 0.923 55.676 54.840 -0.145 0.000 0.748 206 L CB -0.298 41.708 42.059 -0.089 0.000 0.905 206 L HN 0.730 nan 8.230 nan 0.000 0.439 207 D N -1.480 118.829 120.400 -0.152 0.000 2.478 207 D HA 0.081 4.684 4.640 -0.061 0.000 0.263 207 D C 0.043 176.129 176.300 -0.357 0.000 1.153 207 D CA -0.409 53.507 54.000 -0.139 0.000 1.038 207 D CB 0.918 41.718 40.800 0.000 0.000 1.120 207 D HN -0.027 nan 8.370 nan 0.000 0.564 208 F N -1.057 118.829 119.950 -0.106 0.000 2.661 208 F HA 0.435 4.925 4.527 -0.061 0.000 0.306 208 F C 1.665 177.093 175.800 -0.621 0.000 1.094 208 F CA 0.462 58.328 58.000 -0.223 0.000 1.254 208 F CB 0.634 39.576 39.000 -0.096 0.000 1.040 208 F HN 0.780 nan 8.300 nan 0.000 0.562 209 G N 0.600 108.936 108.800 -0.775 0.000 2.503 209 G HA2 -0.200 3.723 3.960 -0.061 0.000 0.235 209 G HA3 -0.200 3.723 3.960 -0.061 0.000 0.235 209 G C -1.201 173.573 174.900 -0.210 0.000 1.179 209 G CA -0.858 43.792 45.100 -0.751 0.000 0.944 209 G HN -0.056 nan 8.290 nan 0.000 0.580 210 L N 1.494 122.640 121.223 -0.128 0.000 2.325 210 L HA 0.828 5.131 4.340 -0.061 0.000 0.278 210 L C 1.263 178.129 176.870 -0.007 0.000 1.023 210 L CA 0.223 55.041 54.840 -0.036 0.000 0.811 210 L CB 0.989 43.038 42.059 -0.018 0.000 1.249 210 L HN 1.440 nan 8.230 nan 0.000 0.431 218 F N 3.679 123.606 119.950 -0.037 0.000 2.456 218 F HA 0.679 5.169 4.527 -0.061 0.000 0.358 218 F C -0.024 175.729 175.800 -0.078 0.000 1.095 218 F CA -0.149 57.822 58.000 -0.049 0.000 1.216 218 F CB 0.656 39.635 39.000 -0.034 0.000 1.125 218 F HN 0.302 nan 8.300 nan 0.000 0.549 219 M N 8.555 127.683 119.600 -0.785 0.000 2.106 219 M HA 0.223 4.666 4.480 -0.061 0.000 0.288 219 M C -0.811 174.950 176.300 -0.899 0.000 0.941 219 M CA -0.396 54.451 55.300 -0.755 0.000 0.934 219 M CB 2.039 34.377 32.600 -0.436 0.000 1.551 219 M HN 0.705 nan 8.290 nan 0.000 0.437 220 M N 4.769 123.845 119.600 -0.873 0.000 2.974 220 M HA 0.199 4.642 4.480 -0.061 0.000 0.301 220 M C -0.359 175.764 176.300 -0.295 0.000 1.409 220 M CA 0.201 55.184 55.300 -0.527 0.000 1.515 220 M CB -0.158 32.237 32.600 -0.343 0.000 1.163 220 M HN 0.698 nan 8.290 nan 0.000 0.520 221 T N 0.128 114.535 114.554 -0.246 0.000 2.916 221 T HA 0.673 4.986 4.350 -0.061 0.000 0.292 221 T C -2.111 172.489 174.700 -0.168 0.000 1.064 221 T CA -1.201 60.797 62.100 -0.170 0.000 1.011 221 T CB 1.235 70.023 68.868 -0.133 0.000 1.152 221 T HN 0.346 nan 8.240 nan 0.000 0.510 222 P HA 0.271 nan 4.420 nan 0.000 0.240 222 P C -0.928 175.990 177.300 -0.636 0.000 1.190 222 P CA 0.353 63.209 63.100 -0.407 0.000 0.781 222 P CB 0.026 31.453 31.700 -0.454 0.000 0.931 223 Y N -1.247 119.028 120.300 -0.041 0.000 2.524 223 Y HA 0.311 4.824 4.550 -0.061 0.000 0.344 223 Y C 0.612 176.486 175.900 -0.043 0.000 1.012 223 Y CA -1.971 56.109 58.100 -0.033 0.000 1.068 223 Y CB 1.011 39.458 38.460 -0.022 0.000 1.249 223 Y HN -0.420 nan 8.280 nan 0.000 0.468 224 V N 1.593 121.644 119.914 0.229 0.000 3.237 224 V HA 0.310 4.394 4.120 -0.061 0.000 0.305 224 V C -0.147 175.961 176.094 0.022 0.000 1.096 224 V CA -0.793 61.556 62.300 0.082 0.000 1.130 224 V CB 0.380 32.245 31.823 0.070 0.000 1.048 224 V HN 0.459 nan 8.190 nan 0.000 0.484 225 V N 1.212 121.107 119.914 -0.031 0.000 2.495 225 V HA 0.372 4.455 4.120 -0.061 0.000 0.298 225 V C 0.164 176.187 176.094 -0.119 0.000 1.031 225 V CA -0.422 61.846 62.300 -0.054 0.000 0.871 225 V CB 1.796 33.586 31.823 -0.056 0.000 0.988 225 V HN 0.996 nan 8.190 nan 0.000 0.432 226 T N 5.148 119.638 114.554 -0.108 0.000 2.729 226 T HA 0.325 4.638 4.350 -0.061 0.000 0.296 226 T C 0.985 175.608 174.700 -0.128 0.000 0.928 226 T CA -0.334 61.636 62.100 -0.216 0.000 1.045 226 T CB 0.719 69.552 68.868 -0.058 0.000 0.902 226 T HN 0.651 nan 8.240 nan 0.000 0.500 227 R N 1.602 121.941 120.500 -0.269 0.000 2.254 227 R HA 0.106 4.410 4.340 -0.061 0.000 0.193 227 R C 1.150 177.567 176.300 0.196 0.000 0.929 227 R CA 0.108 56.228 56.100 0.033 0.000 1.038 227 R CB -0.034 30.283 30.300 0.030 0.000 1.009 227 R HN 0.529 nan 8.270 nan 0.000 0.512 228 Y N 0.061 120.419 120.300 0.097 0.000 2.332 228 Y HA -0.252 4.261 4.550 -0.062 0.000 0.283 228 Y C 1.049 176.783 175.900 -0.278 0.000 1.186 228 Y CA 0.681 58.691 58.100 -0.150 0.000 1.266 228 Y CB -0.812 37.359 38.460 -0.482 0.000 0.973 228 Y HN 0.137 nan 8.280 nan 0.000 0.548 229 Y N -0.976 119.571 120.300 0.411 0.000 2.507 229 Y HA 0.278 4.791 4.550 -0.062 0.000 0.254 229 Y C 0.750 176.918 175.900 0.445 0.000 1.171 229 Y CA -1.045 57.289 58.100 0.390 0.000 1.238 229 Y CB 0.058 38.657 38.460 0.231 0.000 1.148 229 Y HN -0.187 nan 8.280 nan 0.000 0.525 230 R N 1.190 121.969 120.500 0.465 0.000 2.490 230 R HA 0.557 4.860 4.340 -0.061 0.000 0.280 230 R C 0.308 176.701 176.300 0.155 0.000 1.077 230 R CA -0.253 56.036 56.100 0.315 0.000 1.065 230 R CB 0.785 31.235 30.300 0.250 0.000 1.003 230 R HN 0.170 nan 8.270 nan 0.000 0.470 231 A N 4.178 126.970 122.820 -0.045 0.000 2.366 231 A HA 0.227 4.510 4.320 -0.061 0.000 0.249 231 A C -1.592 175.707 177.584 -0.475 0.000 1.084 231 A CA -1.332 50.385 52.037 -0.534 0.000 0.794 231 A CB 0.066 18.951 19.000 -0.192 0.000 1.034 231 A HN 0.487 nan 8.150 nan 0.000 0.491 232 P HA -0.156 nan 4.420 nan 0.000 0.218 232 P C 0.725 177.914 177.300 -0.185 0.000 1.148 232 P CA 1.430 64.358 63.100 -0.286 0.000 0.822 232 P CB 0.106 31.722 31.700 -0.140 0.000 0.784 233 E N -0.367 119.767 120.200 -0.111 0.000 2.335 233 E HA 0.028 4.341 4.350 -0.061 0.000 0.191 233 E C 0.562 177.140 176.600 -0.037 0.000 1.150 233 E CA 0.366 56.749 56.400 -0.029 0.000 1.001 233 E CB -0.455 29.287 29.700 0.070 0.000 1.127 233 E HN 0.145 nan 8.360 nan 0.000 0.462 234 V N -0.429 119.405 119.914 -0.133 0.000 3.110 234 V HA 0.029 4.112 4.120 -0.061 0.000 0.233 234 V C 1.906 177.818 176.094 -0.303 0.000 1.550 234 V CA -0.089 62.139 62.300 -0.120 0.000 1.186 234 V CB -0.052 31.734 31.823 -0.062 0.000 1.052 234 V HN 0.153 nan 8.190 nan 0.000 0.452 235 I N 0.576 120.861 120.570 -0.476 0.000 2.252 235 I HA -0.134 3.999 4.170 -0.061 0.000 0.245 235 I C 1.751 177.451 176.117 -0.695 0.000 1.102 235 I CA 1.845 62.571 61.300 -0.957 0.000 1.385 235 I CB 0.048 37.675 38.000 -0.621 0.000 1.064 235 I HN 0.243 nan 8.210 nan 0.000 0.414 236 L N 0.459 121.398 121.223 -0.473 0.000 2.640 236 L HA 0.324 4.627 4.340 -0.061 0.000 0.230 236 L C 0.727 177.446 176.870 -0.252 0.000 1.123 236 L CA -0.217 54.386 54.840 -0.395 0.000 0.900 236 L CB -0.409 41.364 42.059 -0.477 0.000 1.146 236 L HN 0.329 nan 8.230 nan 0.000 0.484 237 G N 1.140 109.823 108.800 -0.194 0.000 2.505 237 G HA2 -0.285 3.638 3.960 -0.061 0.000 0.191 237 G HA3 -0.285 3.638 3.960 -0.061 0.000 0.191 237 G C 0.068 174.907 174.900 -0.102 0.000 0.542 237 G CA 0.407 45.444 45.100 -0.104 0.000 0.917 237 G HN 0.336 nan 8.290 nan 0.000 0.336 238 M N 1.163 120.726 119.600 -0.062 0.000 2.040 238 M HA 0.386 4.829 4.480 -0.061 0.000 0.338 238 M C 0.969 177.237 176.300 -0.054 0.000 0.905 238 M CA 1.050 56.302 55.300 -0.079 0.000 1.148 238 M CB 0.990 33.532 32.600 -0.095 0.000 2.135 238 M HN 2.286 nan 8.290 nan 0.000 0.728 239 G N 1.531 110.326 108.800 -0.008 0.000 3.225 239 G HA2 -0.130 3.794 3.960 -0.061 0.000 0.686 239 G HA3 -0.130 3.794 3.960 -0.061 0.000 0.686 239 G C -1.262 173.624 174.900 -0.023 0.000 1.105 239 G CA -0.385 44.661 45.100 -0.090 0.000 0.831 239 G HN 0.436 nan 8.290 nan 0.000 0.578 240 Y N 0.186 120.481 120.300 -0.009 0.000 2.833 240 Y HA 0.936 5.448 4.550 -0.062 0.000 0.323 240 Y C 0.363 176.264 175.900 0.001 0.000 1.220 240 Y CA -0.649 57.454 58.100 0.005 0.000 1.174 240 Y CB 1.200 39.669 38.460 0.014 0.000 1.404 240 Y HN 0.987 nan 8.280 nan 0.000 0.607 241 K N -2.091 118.484 120.400 0.291 0.000 2.499 241 K HA 0.335 4.619 4.320 -0.061 0.000 0.284 241 K C 0.084 176.777 176.600 0.154 0.000 1.039 241 K CA -0.716 55.663 56.287 0.154 0.000 0.873 241 K CB 1.171 33.711 32.500 0.067 0.000 1.545 241 K HN 0.426 nan 8.250 nan 0.000 0.402 242 E N 1.473 121.677 120.200 0.008 0.000 2.068 242 E HA -0.279 4.034 4.350 -0.061 0.000 0.207 242 E C 1.194 177.858 176.600 0.105 0.000 1.032 242 E CA 2.264 58.572 56.400 -0.154 0.000 0.839 242 E CB -0.768 28.875 29.700 -0.096 0.000 0.758 242 E HN 0.822 nan 8.360 nan 0.000 0.457 243 N N 1.902 120.697 118.700 0.159 0.000 2.666 243 N HA -0.098 4.605 4.740 -0.061 0.000 0.194 243 N C 1.495 177.136 175.510 0.218 0.000 1.220 243 N CA 0.565 53.736 53.050 0.201 0.000 0.928 243 N CB -0.270 38.319 38.487 0.169 0.000 0.997 243 N HN 0.102 nan 8.380 nan 0.000 0.447 244 V N 0.304 120.339 119.914 0.201 0.000 2.626 244 V HA -0.139 3.944 4.120 -0.061 0.000 0.252 244 V C 1.164 177.395 176.094 0.228 0.000 1.067 244 V CA 1.724 64.137 62.300 0.188 0.000 1.081 244 V CB -0.362 31.521 31.823 0.101 0.000 0.686 244 V HN 0.149 nan 8.190 nan 0.000 0.468 245 D N -0.156 120.384 120.400 0.233 0.000 2.317 245 D HA 0.002 4.605 4.640 -0.061 0.000 0.211 245 D C 1.996 178.404 176.300 0.180 0.000 0.966 245 D CA 0.601 54.723 54.000 0.203 0.000 0.876 245 D CB 0.142 41.061 40.800 0.197 0.000 0.927 245 D HN 0.385 nan 8.370 nan 0.000 0.519 246 I N 0.433 121.127 120.570 0.207 0.000 2.394 246 I HA -0.188 3.945 4.170 -0.061 0.000 0.251 246 I C 2.229 178.466 176.117 0.200 0.000 1.136 246 I CA 0.619 62.017 61.300 0.164 0.000 1.425 246 I CB -0.791 37.305 38.000 0.160 0.000 1.079 246 I HN 0.273 nan 8.210 nan 0.000 0.425 247 W N 1.785 123.153 121.300 0.115 0.000 2.381 247 W HA -0.168 4.456 4.660 -0.060 0.000 0.301 247 W C 2.375 178.997 176.519 0.171 0.000 1.205 247 W CA 1.404 58.839 57.345 0.150 0.000 1.285 247 W CB -0.205 29.355 29.460 0.166 0.000 1.133 247 W HN 0.065 nan 8.180 nan 0.000 0.521 248 S N 0.822 116.747 115.700 0.376 0.000 2.383 248 S HA -0.167 4.266 4.470 -0.061 0.000 0.227 248 S C 1.862 176.534 174.600 0.120 0.000 1.026 248 S CA 1.530 59.908 58.200 0.296 0.000 0.981 248 S CB -0.652 62.695 63.200 0.245 0.000 0.818 248 S HN 0.099 nan 8.310 nan 0.000 0.472 249 V N 1.662 121.607 119.914 0.051 0.000 2.407 249 V HA -0.136 3.948 4.120 -0.061 0.000 0.248 249 V C 2.541 178.603 176.094 -0.053 0.000 1.055 249 V CA 1.911 64.201 62.300 -0.016 0.000 1.049 249 V CB -1.348 30.464 31.823 -0.020 0.000 0.662 249 V HN 0.595 nan 8.190 nan 0.000 0.455 250 G N -1.599 107.146 108.800 -0.092 0.000 2.421 250 G HA2 -0.206 3.718 3.960 -0.061 0.000 0.217 250 G HA3 -0.206 3.718 3.960 -0.061 0.000 0.217 250 G C 1.651 176.425 174.900 -0.209 0.000 1.143 250 G CA 1.095 46.088 45.100 -0.178 0.000 0.784 250 G HN 0.541 nan 8.290 nan 0.000 0.541 251 C N 0.193 119.380 119.300 -0.188 0.000 2.432 251 C HA 0.186 4.609 4.460 -0.061 0.000 0.280 251 C C 2.739 177.741 174.990 0.021 0.000 1.353 251 C CA 0.112 59.050 59.018 -0.133 0.000 1.766 251 C CB -0.797 26.966 27.740 0.039 0.000 1.924 251 C HN 0.454 nan 8.230 nan 0.000 0.509 252 I N 0.233 120.836 120.570 0.056 0.000 2.235 252 I HA -0.196 3.937 4.170 -0.061 0.000 0.241 252 I C 2.625 178.705 176.117 -0.062 0.000 1.085 252 I CA 1.361 62.678 61.300 0.028 0.000 1.378 252 I CB -0.437 37.540 38.000 -0.039 0.000 1.076 252 I HN 0.305 nan 8.210 nan 0.000 0.415 253 M N 0.881 120.421 119.600 -0.101 0.000 2.082 253 M HA -0.186 4.257 4.480 -0.061 0.000 0.258 253 M C 2.170 178.318 176.300 -0.252 0.000 1.069 253 M CA 2.452 57.667 55.300 -0.141 0.000 1.102 253 M CB -0.576 31.942 32.600 -0.138 0.000 1.336 253 M HN 0.265 nan 8.290 nan 0.000 0.404 254 G N -0.520 108.092 108.800 -0.314 0.000 2.462 254 G HA2 -0.268 3.655 3.960 -0.061 0.000 0.220 254 G HA3 -0.268 3.655 3.960 -0.061 0.000 0.220 254 G C 1.337 176.112 174.900 -0.209 0.000 1.121 254 G CA 1.178 46.017 45.100 -0.436 0.000 0.758 254 G HN 0.692 nan 8.290 nan 0.000 0.559 255 E N -0.596 119.516 120.200 -0.148 0.000 2.190 255 E HA 0.103 4.416 4.350 -0.061 0.000 0.191 255 E C 2.441 178.938 176.600 -0.172 0.000 0.978 255 E CA 0.001 56.338 56.400 -0.105 0.000 0.839 255 E CB -0.092 29.606 29.700 -0.003 0.000 0.787 255 E HN 0.411 nan 8.360 nan 0.000 0.473 256 M N -0.044 119.448 119.600 -0.180 0.000 2.296 256 M HA -0.122 4.321 4.480 -0.061 0.000 0.265 256 M C 1.882 177.945 176.300 -0.395 0.000 1.064 256 M CA 0.831 56.014 55.300 -0.194 0.000 1.109 256 M CB 0.330 32.862 32.600 -0.113 0.000 1.396 256 M HN 0.073 nan 8.290 nan 0.000 0.430 257 V N -0.833 118.809 119.914 -0.452 0.000 2.436 257 V HA -0.097 3.986 4.120 -0.061 0.000 0.240 257 V C 2.173 177.877 176.094 -0.650 0.000 1.040 257 V CA 1.336 63.272 62.300 -0.608 0.000 1.052 257 V CB -0.518 30.893 31.823 -0.687 0.000 0.707 257 V HN 0.383 nan 8.190 nan 0.000 0.469 258 R N -1.431 118.849 120.500 -0.366 0.000 2.193 258 R HA -0.084 4.220 4.340 -0.061 0.000 0.213 258 R C 0.760 176.964 176.300 -0.159 0.000 1.055 258 R CA 0.690 56.684 56.100 -0.178 0.000 0.995 258 R CB 0.034 30.343 30.300 0.015 0.000 0.893 258 R HN 0.645 nan 8.270 nan 0.000 0.459 259 H N -1.976 117.061 119.070 -0.056 0.000 2.992 259 H HA -0.167 4.353 4.556 -0.061 0.000 0.266 259 H C -0.687 174.618 175.328 -0.039 0.000 1.200 259 H CA 1.403 57.424 56.048 -0.046 0.000 1.135 259 H CB -1.352 28.381 29.762 -0.048 0.000 1.282 259 H HN 0.099 nan 8.280 nan 0.000 0.351 260 K N -0.091 120.318 120.400 0.015 0.000 2.568 260 K HA 0.480 4.764 4.320 -0.061 0.000 0.273 260 K C -0.527 176.033 176.600 -0.067 0.000 0.951 260 K CA -0.662 55.617 56.287 -0.014 0.000 0.854 260 K CB 1.578 34.064 32.500 -0.023 0.000 1.424 260 K HN 0.100 nan 8.250 nan 0.000 0.427 261 I N 5.173 125.686 120.570 -0.095 0.000 2.741 261 I HA -0.137 3.996 4.170 -0.061 0.000 0.288 261 I C 1.024 176.985 176.117 -0.259 0.000 1.192 261 I CA -0.091 61.099 61.300 -0.184 0.000 1.426 261 I CB 0.207 38.027 38.000 -0.300 0.000 1.367 261 I HN 0.550 nan 8.210 nan 0.000 0.563 262 L N 7.453 128.464 121.223 -0.352 0.000 1.973 262 L HA -0.089 4.214 4.340 -0.061 0.000 0.208 262 L C 0.650 177.218 176.870 -0.504 0.000 1.073 262 L CA 1.981 56.488 54.840 -0.554 0.000 0.746 262 L CB -0.368 41.137 42.059 -0.925 0.000 0.891 262 L HN 0.428 nan 8.230 nan 0.000 0.433 263 F N 0.556 120.426 119.950 -0.132 0.000 2.389 263 F HA 0.394 4.884 4.527 -0.062 0.000 0.327 263 F C -1.987 173.727 175.800 -0.143 0.000 1.204 263 F CA -3.471 54.482 58.000 -0.078 0.000 1.209 263 F CB -0.862 38.181 39.000 0.071 0.000 1.460 263 F HN 0.015 nan 8.300 nan 0.000 0.537 264 P HA 0.559 nan 4.420 nan 0.000 0.286 264 P C 0.061 177.371 177.300 0.016 0.000 1.293 264 P CA -0.083 62.776 63.100 -0.400 0.000 0.770 264 P CB 1.787 33.245 31.700 -0.403 0.000 1.206 265 G N -1.026 107.861 108.800 0.144 0.000 2.368 265 G HA2 0.093 4.016 3.960 -0.061 0.000 0.303 265 G HA3 0.093 4.016 3.960 -0.061 0.000 0.303 265 G C 0.291 175.339 174.900 0.246 0.000 1.590 265 G CA -0.682 44.544 45.100 0.209 0.000 0.938 265 G HN 0.346 nan 8.290 nan 0.000 0.675 266 R N -0.242 120.352 120.500 0.156 0.000 2.073 266 R HA 0.172 4.475 4.340 -0.061 0.000 0.229 266 R C 0.620 176.962 176.300 0.070 0.000 1.120 266 R CA 1.448 57.614 56.100 0.111 0.000 0.967 266 R CB 0.133 30.481 30.300 0.081 0.000 0.862 266 R HN 0.565 nan 8.270 nan 0.000 0.436 267 D N -2.951 117.500 120.400 0.084 0.000 2.714 267 D HA 0.135 4.739 4.640 -0.061 0.000 0.278 267 D C -0.172 176.209 176.300 0.135 0.000 1.102 267 D CA -0.707 53.313 54.000 0.033 0.000 1.108 267 D CB 0.752 41.580 40.800 0.046 0.000 1.444 267 D HN -0.179 nan 8.370 nan 0.000 0.568 268 Y N 0.282 120.636 120.300 0.090 0.000 2.571 268 Y HA 0.061 4.574 4.550 -0.061 0.000 0.294 268 Y C 1.633 177.631 175.900 0.163 0.000 1.141 268 Y CA 0.257 58.425 58.100 0.112 0.000 1.308 268 Y CB -0.146 38.338 38.460 0.041 0.000 1.002 268 Y HN 0.339 nan 8.280 nan 0.000 0.551 269 I N -0.374 120.368 120.570 0.288 0.000 2.277 269 I HA -0.194 3.939 4.170 -0.061 0.000 0.243 269 I C 1.461 177.763 176.117 0.309 0.000 1.094 269 I CA 1.299 62.777 61.300 0.297 0.000 1.393 269 I CB -1.154 36.969 38.000 0.204 0.000 1.078 269 I HN 0.110 nan 8.210 nan 0.000 0.417 270 D N 0.151 120.692 120.400 0.235 0.000 2.224 270 D HA -0.160 4.443 4.640 -0.061 0.000 0.205 270 D C 2.217 178.643 176.300 0.209 0.000 0.965 270 D CA 0.549 54.665 54.000 0.193 0.000 0.852 270 D CB 0.016 40.906 40.800 0.150 0.000 0.947 270 D HN 0.329 nan 8.370 nan 0.000 0.494 271 Q N -0.656 119.313 119.800 0.282 0.000 2.096 271 Q HA -0.104 4.199 4.340 -0.061 0.000 0.197 271 Q C 1.677 177.839 176.000 0.269 0.000 0.964 271 Q CA 0.674 56.659 55.803 0.303 0.000 0.838 271 Q CB -0.073 28.912 28.738 0.413 0.000 0.906 271 Q HN 0.523 nan 8.270 nan 0.000 0.444 272 W N 1.327 122.693 121.300 0.111 0.000 2.425 272 W HA -0.154 4.469 4.660 -0.062 0.000 0.277 272 W C 1.056 177.583 176.519 0.014 0.000 1.231 272 W CA 0.873 58.240 57.345 0.038 0.000 1.248 272 W CB 0.048 29.570 29.460 0.103 0.000 1.117 272 W HN 0.240 nan 8.180 nan 0.000 0.568 273 N N 0.947 119.706 118.700 0.099 0.000 2.120 273 N HA -0.176 4.528 4.740 -0.061 0.000 0.188 273 N C 1.569 176.983 175.510 -0.159 0.000 1.024 273 N CA 1.554 54.593 53.050 -0.018 0.000 0.852 273 N CB -0.592 37.947 38.487 0.087 0.000 1.003 273 N HN 0.001 nan 8.380 nan 0.000 0.424 274 K N 0.389 120.739 120.400 -0.084 0.000 2.365 274 K HA 0.089 4.372 4.320 -0.061 0.000 0.199 274 K C 1.836 178.314 176.600 -0.203 0.000 1.045 274 K CA 0.196 56.441 56.287 -0.071 0.000 0.962 274 K CB -0.224 32.334 32.500 0.097 0.000 0.759 274 K HN 0.085 nan 8.250 nan 0.000 0.469 275 V N 1.978 121.599 119.914 -0.489 0.000 2.407 275 V HA -0.149 3.934 4.120 -0.061 0.000 0.245 275 V C 2.228 177.926 176.094 -0.659 0.000 1.041 275 V CA 1.359 63.146 62.300 -0.854 0.000 1.040 275 V CB -0.468 30.813 31.823 -0.903 0.000 0.671 275 V HN 0.268 nan 8.190 nan 0.000 0.455 276 I N -1.782 118.353 120.570 -0.725 0.000 2.617 276 I HA -0.028 4.105 4.170 -0.061 0.000 0.256 276 I C 2.128 177.914 176.117 -0.551 0.000 1.167 276 I CA 1.343 62.304 61.300 -0.566 0.000 1.469 276 I CB -0.571 37.123 38.000 -0.511 0.000 1.098 276 I HN 0.222 nan 8.210 nan 0.000 0.436 277 E N 0.999 120.792 120.200 -0.678 0.000 2.268 277 E HA -0.186 4.127 4.350 -0.061 0.000 0.195 277 E C 2.003 178.269 176.600 -0.558 0.000 0.995 277 E CA 1.196 57.031 56.400 -0.942 0.000 0.836 277 E CB 0.081 29.407 29.700 -0.623 0.000 0.763 277 E HN 0.696 nan 8.360 nan 0.000 0.491 278 Q N -0.838 118.748 119.800 -0.357 0.000 2.462 278 Q HA 0.135 4.438 4.340 -0.061 0.000 0.224 278 Q C 1.966 177.815 176.000 -0.252 0.000 0.911 278 Q CA 0.255 55.904 55.803 -0.257 0.000 0.925 278 Q CB 0.506 29.165 28.738 -0.132 0.000 1.063 278 Q HN 0.224 nan 8.270 nan 0.000 0.572 279 L N -0.122 120.974 121.223 -0.211 0.000 2.477 279 L HA 0.310 4.613 4.340 -0.061 0.000 0.220 279 L C 0.799 177.593 176.870 -0.125 0.000 1.106 279 L CA 0.307 55.055 54.840 -0.154 0.000 0.851 279 L CB -0.053 41.978 42.059 -0.047 0.000 0.994 279 L HN 0.253 nan 8.230 nan 0.000 0.462 280 G N 0.403 109.104 108.800 -0.164 0.000 2.730 280 G HA2 -0.205 3.718 3.960 -0.061 0.000 0.686 280 G HA3 -0.205 3.718 3.960 -0.061 0.000 0.686 280 G C -0.232 174.619 174.900 -0.082 0.000 1.343 280 G CA -0.732 44.324 45.100 -0.074 0.000 0.826 280 G HN -0.046 nan 8.290 nan 0.000 0.582 281 T N 4.312 118.866 114.554 0.000 0.000 2.829 281 T HA 0.416 4.729 4.350 -0.061 0.000 0.293 281 T C -0.887 173.825 174.700 0.021 0.000 0.970 281 T CA 0.486 62.593 62.100 0.012 0.000 1.168 281 T CB 0.663 69.568 68.868 0.062 0.000 0.911 281 T HN 0.691 nan 8.240 nan 0.000 0.535 282 P HA 0.086 nan 4.420 nan 0.000 0.269 282 P C 0.536 177.903 177.300 0.112 0.000 1.217 282 P CA -0.576 62.533 63.100 0.015 0.000 0.783 282 P CB 0.246 31.892 31.700 -0.091 0.000 0.898 283 C N 0.807 120.169 119.300 0.103 0.000 2.703 283 C HA 0.176 4.599 4.460 -0.061 0.000 0.411 283 C C -1.386 173.708 174.990 0.172 0.000 1.290 283 C CA -1.201 57.890 59.018 0.121 0.000 2.054 283 C CB -1.040 26.761 27.740 0.102 0.000 2.732 283 C HN 0.391 nan 8.230 nan 0.000 0.650 284 P HA 0.195 nan 4.420 nan 0.000 0.269 284 P C 1.048 178.406 177.300 0.096 0.000 1.376 284 P CA 1.793 64.955 63.100 0.104 0.000 0.775 284 P CB -0.339 31.402 31.700 0.069 0.000 1.345 285 E N -1.439 118.839 120.200 0.130 0.000 2.434 285 E HA 0.065 4.378 4.350 -0.061 0.000 0.207 285 E C 1.284 177.965 176.600 0.135 0.000 0.929 285 E CA -0.191 56.273 56.400 0.106 0.000 1.001 285 E CB -1.200 28.561 29.700 0.102 0.000 1.016 285 E HN 0.262 nan 8.360 nan 0.000 0.502 286 F N 0.622 120.598 119.950 0.043 0.000 2.187 286 F HA 0.162 4.653 4.527 -0.060 0.000 0.295 286 F C 2.235 178.054 175.800 0.033 0.000 1.091 286 F CA 1.612 59.639 58.000 0.045 0.000 1.308 286 F CB -0.037 39.006 39.000 0.071 0.000 1.030 286 F HN 0.095 nan 8.300 nan 0.000 0.487 287 M N 0.015 119.611 119.600 -0.008 0.000 2.279 287 M HA -0.171 4.273 4.480 -0.061 0.000 0.264 287 M C 1.373 177.588 176.300 -0.143 0.000 1.062 287 M CA 1.360 56.594 55.300 -0.111 0.000 1.099 287 M CB -0.303 32.330 32.600 0.055 0.000 1.394 287 M HN -0.106 nan 8.290 nan 0.000 0.426 288 K N 0.181 120.529 120.400 -0.085 0.000 2.555 288 K HA -0.004 4.279 4.320 -0.061 0.000 0.193 288 K C 1.257 177.791 176.600 -0.111 0.000 1.032 288 K CA 0.688 56.931 56.287 -0.073 0.000 1.004 288 K CB 0.038 32.520 32.500 -0.030 0.000 0.804 288 K HN 0.074 nan 8.250 nan 0.000 0.496 289 K N -0.279 120.005 120.400 -0.194 0.000 2.355 289 K HA 0.218 4.501 4.320 -0.061 0.000 0.198 289 K C 0.277 176.727 176.600 -0.251 0.000 1.039 289 K CA 0.032 56.196 56.287 -0.206 0.000 1.075 289 K CB 0.465 32.830 32.500 -0.224 0.000 0.870 289 K HN 0.104 nan 8.250 nan 0.000 0.540 290 L N 1.452 122.501 121.223 -0.290 0.000 2.439 290 L HA 0.172 4.475 4.340 -0.061 0.000 0.261 290 L C 0.699 177.474 176.870 -0.159 0.000 1.153 290 L CA -0.551 54.133 54.840 -0.260 0.000 0.808 290 L CB 0.424 42.316 42.059 -0.277 0.000 1.126 290 L HN -0.033 nan 8.230 nan 0.000 0.460 291 Q N 3.510 123.228 119.800 -0.136 0.000 2.364 291 Q HA 0.059 4.362 4.340 -0.061 0.000 0.267 291 Q C -1.635 174.320 176.000 -0.076 0.000 0.999 291 Q CA -0.928 54.818 55.803 -0.095 0.000 0.886 291 Q CB 0.874 29.560 28.738 -0.087 0.000 1.243 291 Q HN 0.207 nan 8.270 nan 0.000 0.415 292 P HA -0.195 nan 4.420 nan 0.000 0.218 292 P C 0.176 177.460 177.300 -0.026 0.000 1.146 292 P CA 1.571 64.648 63.100 -0.039 0.000 0.820 292 P CB 0.253 31.933 31.700 -0.032 0.000 0.778 293 T N -1.648 112.888 114.554 -0.031 0.000 3.054 293 T HA 0.050 4.363 4.350 -0.061 0.000 0.259 293 T C 1.923 176.618 174.700 -0.009 0.000 1.092 293 T CA 0.450 62.539 62.100 -0.018 0.000 1.121 293 T CB -0.467 68.384 68.868 -0.030 0.000 0.912 293 T HN -0.048 nan 8.240 nan 0.000 0.489 294 V N 1.068 120.962 119.914 -0.034 0.000 2.599 294 V HA 0.088 4.171 4.120 -0.061 0.000 0.245 294 V C 2.640 178.736 176.094 0.005 0.000 1.046 294 V CA 0.856 63.136 62.300 -0.033 0.000 1.065 294 V CB -0.478 31.277 31.823 -0.113 0.000 0.703 294 V HN 0.269 nan 8.190 nan 0.000 0.464 295 R N 0.725 121.204 120.500 -0.034 0.000 2.091 295 R HA -0.253 4.050 4.340 -0.061 0.000 0.238 295 R C 2.207 178.513 176.300 0.011 0.000 1.136 295 R CA 2.330 58.410 56.100 -0.033 0.000 0.959 295 R CB -0.374 29.896 30.300 -0.050 0.000 0.856 295 R HN 0.655 nan 8.270 nan 0.000 0.437 296 N N -0.637 118.080 118.700 0.027 0.000 2.043 296 N HA -0.269 4.434 4.740 -0.061 0.000 0.193 296 N C 1.784 177.336 175.510 0.069 0.000 1.037 296 N CA 1.710 54.785 53.050 0.042 0.000 0.851 296 N CB -0.357 38.158 38.487 0.046 0.000 1.027 296 N HN 0.275 nan 8.380 nan 0.000 0.422 297 Y N 0.488 120.780 120.300 -0.014 0.000 2.128 297 Y HA -0.179 4.334 4.550 -0.062 0.000 0.284 297 Y C 2.002 177.927 175.900 0.042 0.000 1.154 297 Y CA 1.627 59.728 58.100 0.003 0.000 1.149 297 Y CB -0.516 37.928 38.460 -0.027 0.000 0.976 297 Y HN -0.010 nan 8.280 nan 0.000 0.505 298 V N 0.471 120.352 119.914 -0.056 0.000 2.323 298 V HA -0.238 3.845 4.120 -0.061 0.000 0.244 298 V C 2.124 178.230 176.094 0.020 0.000 1.041 298 V CA 2.190 64.481 62.300 -0.015 0.000 1.025 298 V CB -0.615 31.274 31.823 0.109 0.000 0.656 298 V HN 0.381 nan 8.190 nan 0.000 0.451 299 E N 0.815 121.027 120.200 0.021 0.000 2.110 299 E HA -0.175 4.138 4.350 -0.061 0.000 0.193 299 E C 1.405 178.001 176.600 -0.008 0.000 0.988 299 E CA 1.310 57.725 56.400 0.025 0.000 0.804 299 E CB -0.189 29.524 29.700 0.022 0.000 0.745 299 E HN 0.572 nan 8.360 nan 0.000 0.458 300 N N 0.879 119.556 118.700 -0.038 0.000 2.370 300 N HA 0.015 4.718 4.740 -0.061 0.000 0.198 300 N C -0.048 175.413 175.510 -0.082 0.000 1.156 300 N CA 0.185 53.208 53.050 -0.045 0.000 0.839 300 N CB 0.216 38.689 38.487 -0.023 0.000 0.989 300 N HN -0.072 nan 8.380 nan 0.000 0.468 301 R N 1.833 122.266 120.500 -0.112 0.000 2.404 301 R HA 0.304 4.607 4.340 -0.061 0.000 0.291 301 R C -2.211 174.053 176.300 -0.059 0.000 1.025 301 R CA -1.810 54.218 56.100 -0.121 0.000 0.991 301 R CB 0.337 30.546 30.300 -0.151 0.000 1.053 301 R HN -0.007 nan 8.270 nan 0.000 0.479 302 P HA -0.108 nan 4.420 nan 0.000 0.259 302 P C -0.998 176.193 177.300 -0.181 0.000 1.163 302 P CA 0.656 63.677 63.100 -0.130 0.000 0.760 302 P CB 0.266 31.884 31.700 -0.138 0.000 0.762 303 K N 2.716 122.990 120.400 -0.210 0.000 2.202 303 K HA 0.306 4.589 4.320 -0.061 0.000 0.264 303 K C -0.416 175.958 176.600 -0.378 0.000 1.010 303 K CA 0.035 56.215 56.287 -0.177 0.000 0.940 303 K CB 0.413 32.855 32.500 -0.097 0.000 0.983 303 K HN 0.403 nan 8.250 nan 0.000 0.475 304 Y N -0.930 119.337 120.300 -0.054 0.000 2.457 304 Y HA 0.245 4.758 4.550 -0.061 0.000 0.343 304 Y C 0.522 176.388 175.900 -0.057 0.000 0.994 304 Y CA -0.662 57.399 58.100 -0.065 0.000 1.031 304 Y CB 2.070 40.473 38.460 -0.096 0.000 1.246 304 Y HN 0.714 nan 8.280 nan 0.000 0.449 305 A N 2.243 125.132 122.820 0.115 0.000 1.935 305 A HA 0.477 4.760 4.320 -0.061 0.000 0.214 305 A C 1.057 178.663 177.584 0.037 0.000 1.178 305 A CA 1.062 53.131 52.037 0.053 0.000 0.640 305 A CB -0.736 18.282 19.000 0.031 0.000 0.825 305 A HN 1.595 nan 8.150 nan 0.000 0.447 306 G N -1.630 107.191 108.800 0.035 0.000 2.697 306 G HA2 0.016 3.939 3.960 -0.061 0.000 0.686 306 G HA3 0.016 3.939 3.960 -0.061 0.000 0.686 306 G C -0.552 174.302 174.900 -0.077 0.000 1.179 306 G CA -0.415 44.657 45.100 -0.047 0.000 0.765 306 G HN 0.622 nan 8.290 nan 0.000 0.649 307 L N 0.864 121.996 121.223 -0.151 0.000 2.439 307 L HA 0.654 4.958 4.340 -0.061 0.000 0.261 307 L C 1.512 178.252 176.870 -0.216 0.000 1.153 307 L CA -0.349 54.386 54.840 -0.175 0.000 0.808 307 L CB 1.067 42.985 42.059 -0.236 0.000 1.126 307 L HN 0.905 nan 8.230 nan 0.000 0.460 308 T N -3.104 111.354 114.554 -0.161 0.000 2.934 308 T HA 0.327 4.640 4.350 -0.061 0.000 0.283 308 T C 0.900 175.488 174.700 -0.187 0.000 1.005 308 T CA -0.566 61.474 62.100 -0.101 0.000 1.041 308 T CB 0.913 69.787 68.868 0.011 0.000 1.042 308 T HN 0.286 nan 8.240 nan 0.000 0.505 309 F N 1.501 121.465 119.950 0.023 0.000 2.161 309 F HA 0.056 4.550 4.527 -0.056 0.000 0.300 309 F C -0.228 175.627 175.800 0.092 0.000 1.089 309 F CA 0.765 58.813 58.000 0.079 0.000 1.282 309 F CB -1.372 37.714 39.000 0.143 0.000 1.010 309 F HN 0.508 nan 8.300 nan 0.000 0.485 310 P HA -0.148 nan 4.420 nan 0.000 0.223 310 P C 1.251 178.591 177.300 0.067 0.000 1.151 310 P CA 1.359 64.542 63.100 0.138 0.000 0.787 310 P CB 0.059 31.812 31.700 0.088 0.000 0.788 311 K N -0.236 120.153 120.400 -0.018 0.000 2.098 311 K HA 0.099 4.382 4.320 -0.061 0.000 0.203 311 K C 2.310 178.800 176.600 -0.183 0.000 1.051 311 K CA 0.650 56.886 56.287 -0.084 0.000 0.957 311 K CB -0.639 31.797 32.500 -0.106 0.000 0.738 311 K HN 0.229 nan 8.250 nan 0.000 0.447 312 L N -0.388 120.636 121.223 -0.331 0.000 2.056 312 L HA -0.079 4.224 4.340 -0.061 0.000 0.207 312 L C 0.375 176.763 176.870 -0.802 0.000 1.078 312 L CA 1.035 55.467 54.840 -0.680 0.000 0.749 312 L CB -0.040 41.400 42.059 -1.030 0.000 0.901 312 L HN -0.026 nan 8.230 nan 0.000 0.433 313 F N 0.191 120.169 119.950 0.046 0.000 2.550 313 F HA 0.367 4.858 4.527 -0.061 0.000 0.348 313 F C -2.094 173.856 175.800 0.251 0.000 1.219 313 F CA -3.057 55.025 58.000 0.137 0.000 1.203 313 F CB -0.028 39.139 39.000 0.278 0.000 1.436 313 F HN -0.168 nan 8.300 nan 0.000 0.541 314 P HA 0.074 nan 4.420 nan 0.000 0.274 314 P C -0.060 177.446 177.300 0.343 0.000 1.260 314 P CA -0.019 63.211 63.100 0.217 0.000 0.793 314 P CB 1.382 33.143 31.700 0.101 0.000 1.048 315 D N -0.970 119.582 120.400 0.254 0.000 2.348 315 D HA -0.081 4.522 4.640 -0.061 0.000 0.216 315 D C 1.737 178.182 176.300 0.241 0.000 0.970 315 D CA 1.017 55.184 54.000 0.279 0.000 0.889 315 D CB -0.303 40.586 40.800 0.148 0.000 0.912 315 D HN 0.220 nan 8.370 nan 0.000 0.524 316 S N 0.183 115.981 115.700 0.163 0.000 2.423 316 S HA -0.024 4.409 4.470 -0.061 0.000 0.231 316 S C 1.812 176.462 174.600 0.084 0.000 1.014 316 S CA 0.570 58.833 58.200 0.105 0.000 0.965 316 S CB -0.039 63.201 63.200 0.066 0.000 0.785 316 S HN 0.324 nan 8.310 nan 0.000 0.495 317 L N -0.601 120.655 121.223 0.055 0.000 2.446 317 L HA 0.267 4.570 4.340 -0.061 0.000 0.219 317 L C -0.243 176.496 176.870 -0.219 0.000 1.116 317 L CA 0.273 55.046 54.840 -0.112 0.000 0.844 317 L CB -0.128 41.770 42.059 -0.267 0.000 0.970 317 L HN 0.178 nan 8.230 nan 0.000 0.457 318 F N 0.817 120.814 119.950 0.078 0.000 2.450 318 F HA 0.389 4.884 4.527 -0.053 0.000 0.332 318 F C -1.944 173.912 175.800 0.094 0.000 1.093 318 F CA -2.802 55.252 58.000 0.091 0.000 1.003 318 F CB 0.674 39.765 39.000 0.152 0.000 1.151 318 F HN -0.260 nan 8.300 nan 0.000 0.474 319 P HA 0.206 nan 4.420 nan 0.000 0.279 319 P C -0.852 176.614 177.300 0.276 0.000 1.318 319 P CA 0.015 63.227 63.100 0.186 0.000 0.819 319 P CB 0.805 32.548 31.700 0.071 0.000 0.927 320 A N 3.653 126.596 122.820 0.204 0.000 3.201 320 A HA 0.260 4.543 4.320 -0.061 0.000 0.312 320 A C 0.954 178.606 177.584 0.112 0.000 1.011 320 A CA -0.448 51.685 52.037 0.161 0.000 0.987 320 A CB -0.120 18.961 19.000 0.136 0.000 1.060 320 A HN 0.422 nan 8.150 nan 0.000 0.505 321 D N -0.239 120.229 120.400 0.113 0.000 2.414 321 D HA 0.019 4.622 4.640 -0.061 0.000 0.237 321 D C 1.216 177.563 176.300 0.078 0.000 0.975 321 D CA 1.083 55.133 54.000 0.084 0.000 0.917 321 D CB -0.680 40.165 40.800 0.075 0.000 1.061 321 D HN 0.285 nan 8.370 nan 0.000 0.480 322 S N -0.541 115.219 115.700 0.099 0.000 2.634 322 S HA 0.131 4.564 4.470 -0.061 0.000 0.261 322 S C 0.995 175.650 174.600 0.092 0.000 1.271 322 S CA -0.271 57.986 58.200 0.096 0.000 0.985 322 S CB 1.564 64.839 63.200 0.124 0.000 0.968 322 S HN 0.041 nan 8.310 nan 0.000 0.568 323 E N 0.092 120.341 120.200 0.082 0.000 2.216 323 E HA -0.070 4.243 4.350 -0.061 0.000 0.192 323 E C 1.805 178.445 176.600 0.066 0.000 0.988 323 E CA 1.240 57.675 56.400 0.057 0.000 0.834 323 E CB -0.329 29.396 29.700 0.042 0.000 0.772 323 E HN 0.778 nan 8.360 nan 0.000 0.479 324 H N 0.011 119.089 119.070 0.013 0.000 2.357 324 H HA -0.032 4.489 4.556 -0.058 0.000 0.301 324 H C 1.050 176.388 175.328 0.016 0.000 1.082 324 H CA 1.560 57.612 56.048 0.007 0.000 1.342 324 H CB 0.284 30.057 29.762 0.019 0.000 1.389 324 H HN 0.117 nan 8.280 nan 0.000 0.511 325 N N 0.784 119.575 118.700 0.152 0.000 2.396 325 N HA -0.069 4.634 4.740 -0.061 0.000 0.180 325 N C 1.840 177.365 175.510 0.026 0.000 1.028 325 N CA 0.600 53.749 53.050 0.165 0.000 0.893 325 N CB -0.063 38.610 38.487 0.310 0.000 0.967 325 N HN 0.434 nan 8.380 nan 0.000 0.440 326 K N 0.051 120.448 120.400 -0.004 0.000 2.062 326 K HA -0.002 4.281 4.320 -0.061 0.000 0.205 326 K C 1.727 178.251 176.600 -0.126 0.000 1.051 326 K CA 0.516 56.779 56.287 -0.039 0.000 0.941 326 K CB -0.128 32.364 32.500 -0.013 0.000 0.719 326 K HN 0.017 nan 8.250 nan 0.000 0.440 327 L N 1.700 122.832 121.223 -0.152 0.000 2.027 327 L HA -0.121 4.183 4.340 -0.061 0.000 0.206 327 L C 1.808 178.516 176.870 -0.269 0.000 1.074 327 L CA 1.821 56.549 54.840 -0.187 0.000 0.745 327 L CB -0.211 41.745 42.059 -0.171 0.000 0.898 327 L HN -0.067 nan 8.230 nan 0.000 0.433 328 K N 0.020 120.194 120.400 -0.377 0.000 2.147 328 K HA 0.000 4.284 4.320 -0.061 0.000 0.205 328 K C 2.052 178.268 176.600 -0.639 0.000 1.049 328 K CA 1.269 57.275 56.287 -0.469 0.000 0.936 328 K CB -0.718 31.378 32.500 -0.674 0.000 0.722 328 K HN 0.465 nan 8.250 nan 0.000 0.446 329 A N 1.149 123.623 122.820 -0.577 0.000 2.067 329 A HA -0.125 4.158 4.320 -0.061 0.000 0.219 329 A C 2.297 179.457 177.584 -0.707 0.000 1.158 329 A CA 1.971 53.634 52.037 -0.623 0.000 0.661 329 A CB -0.371 18.457 19.000 -0.286 0.000 0.801 329 A HN 0.421 nan 8.150 nan 0.000 0.452 330 S N -0.723 114.718 115.700 -0.431 0.000 2.388 330 S HA -0.143 4.290 4.470 -0.061 0.000 0.223 330 S C 1.956 176.374 174.600 -0.302 0.000 1.034 330 S CA 0.969 58.979 58.200 -0.317 0.000 0.963 330 S CB -0.517 62.565 63.200 -0.196 0.000 0.827 330 S HN 0.629 nan 8.310 nan 0.000 0.481 331 Q N 1.243 120.869 119.800 -0.289 0.000 2.096 331 Q HA -0.025 4.278 4.340 -0.061 0.000 0.204 331 Q C 2.640 178.462 176.000 -0.297 0.000 0.982 331 Q CA 1.560 57.256 55.803 -0.178 0.000 0.850 331 Q CB -0.601 28.091 28.738 -0.077 0.000 0.901 331 Q HN 0.773 nan 8.270 nan 0.000 0.422 332 A N 1.452 123.819 122.820 -0.753 0.000 1.883 332 A HA -0.234 4.049 4.320 -0.061 0.000 0.217 332 A C 2.067 179.362 177.584 -0.481 0.000 1.186 332 A CA 1.642 53.102 52.037 -0.962 0.000 0.624 332 A CB -0.588 17.877 19.000 -0.893 0.000 0.822 332 A HN 0.239 nan 8.150 nan 0.000 0.444 333 R N -0.573 119.649 120.500 -0.463 0.000 2.120 333 R HA -0.190 4.114 4.340 -0.061 0.000 0.234 333 R C 1.774 177.952 176.300 -0.203 0.000 1.123 333 R CA 1.814 57.776 56.100 -0.230 0.000 0.975 333 R CB -0.324 29.843 30.300 -0.221 0.000 0.866 333 R HN 0.579 nan 8.270 nan 0.000 0.446 334 D N -0.098 120.188 120.400 -0.189 0.000 2.178 334 D HA -0.157 4.447 4.640 -0.061 0.000 0.202 334 D C 1.781 177.974 176.300 -0.178 0.000 0.974 334 D CA 0.606 54.535 54.000 -0.119 0.000 0.841 334 D CB 0.087 40.896 40.800 0.015 0.000 0.953 334 D HN 0.193 nan 8.370 nan 0.000 0.478 335 L N 0.084 121.128 121.223 -0.298 0.000 2.044 335 L HA 0.047 4.350 4.340 -0.061 0.000 0.205 335 L C 2.155 178.808 176.870 -0.361 0.000 1.075 335 L CA 1.339 55.868 54.840 -0.519 0.000 0.747 335 L CB -0.672 41.023 42.059 -0.607 0.000 0.903 335 L HN 0.138 nan 8.230 nan 0.000 0.435 336 L N -0.439 120.582 121.223 -0.336 0.000 2.013 336 L HA -0.290 4.013 4.340 -0.061 0.000 0.212 336 L C 2.746 179.311 176.870 -0.508 0.000 1.073 336 L CA 1.869 56.517 54.840 -0.319 0.000 0.753 336 L CB -0.775 41.123 42.059 -0.270 0.000 0.890 336 L HN 0.580 nan 8.230 nan 0.000 0.432 337 S N -0.671 114.516 115.700 -0.855 0.000 2.440 337 S HA -0.211 4.222 4.470 -0.061 0.000 0.238 337 S C 1.773 176.019 174.600 -0.590 0.000 1.010 337 S CA 1.147 58.503 58.200 -1.405 0.000 0.972 337 S CB -0.248 62.317 63.200 -1.059 0.000 0.774 337 S HN 0.435 nan 8.310 nan 0.000 0.501 338 K N -0.330 119.865 120.400 -0.343 0.000 2.367 338 K HA 0.358 4.641 4.320 -0.061 0.000 0.194 338 K C 1.712 178.261 176.600 -0.086 0.000 1.027 338 K CA 0.278 56.471 56.287 -0.157 0.000 1.075 338 K CB 0.025 32.461 32.500 -0.107 0.000 0.845 338 K HN 0.432 nan 8.250 nan 0.000 0.529 339 M N 0.014 119.539 119.600 -0.124 0.000 2.657 339 M HA 0.107 4.550 4.480 -0.061 0.000 0.262 339 M C 0.542 176.828 176.300 -0.024 0.000 1.213 339 M CA 0.588 55.858 55.300 -0.050 0.000 1.182 339 M CB 0.483 33.024 32.600 -0.098 0.000 1.303 339 M HN -0.039 nan 8.290 nan 0.000 0.501 340 L N 2.087 123.258 121.223 -0.087 0.000 2.583 340 L HA 0.222 4.525 4.340 -0.061 0.000 0.239 340 L C -0.951 176.045 176.870 0.210 0.000 1.347 340 L CA -0.546 54.221 54.840 -0.122 0.000 1.246 340 L CB -0.439 41.652 42.059 0.053 0.000 1.496 340 L HN -0.047 nan 8.230 nan 0.000 0.413 341 V N 1.182 121.297 119.914 0.334 0.000 2.495 341 V HA 0.259 4.342 4.120 -0.061 0.000 0.298 341 V C 1.217 177.584 176.094 0.454 0.000 1.031 341 V CA -0.468 62.027 62.300 0.326 0.000 0.871 341 V CB 2.347 34.282 31.823 0.186 0.000 0.988 341 V HN 0.397 nan 8.190 nan 0.000 0.432 342 I N 1.189 121.895 120.570 0.226 0.000 2.315 342 I HA -0.052 4.081 4.170 -0.061 0.000 0.248 342 I C 0.931 176.861 176.117 -0.311 0.000 1.117 342 I CA 1.095 62.331 61.300 -0.106 0.000 1.404 342 I CB 0.067 37.863 38.000 -0.340 0.000 1.071 342 I HN 0.663 nan 8.210 nan 0.000 0.419 343 D N 1.351 121.616 120.400 -0.225 0.000 2.325 343 D HA 0.107 4.710 4.640 -0.061 0.000 0.251 343 D C -1.707 174.666 176.300 0.122 0.000 1.196 343 D CA -2.183 51.792 54.000 -0.041 0.000 0.866 343 D CB 1.424 42.256 40.800 0.053 0.000 1.101 343 D HN -0.118 nan 8.370 nan 0.000 0.476 344 P HA -0.122 nan 4.420 nan 0.000 0.219 344 P C 0.739 178.125 177.300 0.144 0.000 1.146 344 P CA 1.060 64.261 63.100 0.169 0.000 0.808 344 P CB 0.230 32.034 31.700 0.173 0.000 0.779 345 A N -0.557 122.350 122.820 0.145 0.000 2.066 345 A HA -0.103 4.180 4.320 -0.061 0.000 0.218 345 A C 1.874 179.519 177.584 0.101 0.000 1.157 345 A CA 1.296 53.401 52.037 0.114 0.000 0.670 345 A CB -0.641 18.426 19.000 0.112 0.000 0.804 345 A HN 0.179 nan 8.150 nan 0.000 0.453 346 K N -1.044 119.420 120.400 0.107 0.000 2.358 346 K HA 0.141 4.424 4.320 -0.061 0.000 0.200 346 K C 0.713 177.370 176.600 0.094 0.000 1.030 346 K CA -0.279 56.062 56.287 0.090 0.000 1.097 346 K CB 0.505 33.054 32.500 0.083 0.000 0.862 346 K HN 0.283 nan 8.250 nan 0.000 0.534 347 R N 1.962 122.532 120.500 0.117 0.000 2.357 347 R HA 0.239 4.542 4.340 -0.061 0.000 0.296 347 R C -0.246 176.119 176.300 0.109 0.000 1.052 347 R CA -0.290 55.888 56.100 0.131 0.000 0.988 347 R CB 0.607 31.020 30.300 0.188 0.000 1.025 347 R HN 0.066 nan 8.270 nan 0.000 0.469 348 I N 3.247 123.870 120.570 0.088 0.000 2.752 348 I HA -0.065 4.068 4.170 -0.061 0.000 0.287 348 I C 0.338 176.512 176.117 0.095 0.000 1.188 348 I CA 0.436 61.782 61.300 0.076 0.000 1.427 348 I CB 0.828 38.855 38.000 0.044 0.000 1.365 348 I HN 0.822 nan 8.210 nan 0.000 0.585 349 S N 5.362 121.119 115.700 0.095 0.000 2.655 349 S HA 0.205 4.638 4.470 -0.061 0.000 0.265 349 S C 0.977 175.642 174.600 0.109 0.000 1.240 349 S CA -0.828 57.438 58.200 0.111 0.000 0.986 349 S CB 1.641 64.903 63.200 0.104 0.000 0.985 349 S HN 0.514 nan 8.310 nan 0.000 0.562 350 V N 1.059 121.048 119.914 0.124 0.000 2.358 350 V HA -0.117 3.966 4.120 -0.061 0.000 0.246 350 V C 2.045 178.203 176.094 0.107 0.000 1.047 350 V CA 2.098 64.457 62.300 0.099 0.000 1.035 350 V CB -1.117 30.758 31.823 0.086 0.000 0.658 350 V HN 0.810 nan 8.190 nan 0.000 0.452 351 D N 0.098 120.569 120.400 0.119 0.000 2.117 351 D HA -0.141 4.462 4.640 -0.061 0.000 0.197 351 D C 1.892 178.268 176.300 0.127 0.000 0.987 351 D CA 1.257 55.336 54.000 0.132 0.000 0.829 351 D CB -0.305 40.566 40.800 0.118 0.000 0.961 351 D HN 0.381 nan 8.370 nan 0.000 0.460 352 D N -0.108 120.357 120.400 0.108 0.000 2.194 352 D HA 0.021 4.625 4.640 -0.061 0.000 0.204 352 D C 1.909 178.288 176.300 0.131 0.000 0.964 352 D CA 0.753 54.816 54.000 0.104 0.000 0.846 352 D CB -0.108 40.745 40.800 0.089 0.000 0.962 352 D HN 0.130 nan 8.370 nan 0.000 0.490 353 A N 0.296 123.188 122.820 0.119 0.000 2.066 353 A HA -0.020 4.263 4.320 -0.061 0.000 0.218 353 A C 2.197 179.891 177.584 0.183 0.000 1.157 353 A CA 0.557 52.660 52.037 0.109 0.000 0.670 353 A CB -0.437 18.597 19.000 0.057 0.000 0.804 353 A HN 0.191 nan 8.150 nan 0.000 0.453 354 L N -0.995 120.350 121.223 0.205 0.000 2.418 354 L HA -0.030 4.273 4.340 -0.061 0.000 0.218 354 L C 1.987 179.030 176.870 0.288 0.000 1.125 354 L CA 0.466 55.489 54.840 0.305 0.000 0.835 354 L CB -0.013 42.252 42.059 0.342 0.000 0.953 354 L HN 0.304 nan 8.230 nan 0.000 0.454 355 Q N -1.368 118.538 119.800 0.177 0.000 2.319 355 Q HA 0.045 4.348 4.340 -0.061 0.000 0.202 355 Q C 0.074 176.135 176.000 0.102 0.000 0.896 355 Q CA 0.129 55.974 55.803 0.070 0.000 0.942 355 Q CB -0.095 28.647 28.738 0.006 0.000 1.083 355 Q HN 0.437 nan 8.270 nan 0.000 0.510 356 H N 2.469 121.583 119.070 0.074 0.000 2.732 356 H HA 0.022 4.560 4.556 -0.030 0.000 0.351 356 H C -1.243 174.130 175.328 0.075 0.000 1.090 356 H CA -1.041 55.047 56.048 0.067 0.000 1.431 356 H CB 1.135 30.952 29.762 0.091 0.000 1.447 356 H HN -0.122 nan 8.280 nan 0.000 0.582 357 P HA -0.249 nan 4.420 nan 0.000 0.218 357 P C 0.899 178.242 177.300 0.071 0.000 1.146 357 P CA 1.412 64.448 63.100 -0.106 0.000 0.813 357 P CB 0.023 31.588 31.700 -0.224 0.000 0.778 358 Y N 0.137 120.520 120.300 0.138 0.000 2.475 358 Y HA 0.002 4.509 4.550 -0.071 0.000 0.289 358 Y C 2.124 178.160 175.900 0.228 0.000 1.121 358 Y CA 0.858 59.063 58.100 0.176 0.000 1.257 358 Y CB -0.118 38.486 38.460 0.239 0.000 1.026 358 Y HN -0.213 nan 8.280 nan 0.000 0.555 359 I N -0.072 120.687 120.570 0.316 0.000 3.194 359 I HA -0.128 4.006 4.170 -0.061 0.000 0.271 359 I C 2.027 178.316 176.117 0.287 0.000 1.150 359 I CA 0.809 62.303 61.300 0.323 0.000 1.440 359 I CB -1.354 36.877 38.000 0.385 0.000 1.276 359 I HN 0.295 nan 8.210 nan 0.000 0.457 360 N N 3.071 121.902 118.700 0.218 0.000 2.513 360 N HA -0.139 4.564 4.740 -0.061 0.000 0.187 360 N C 1.429 176.952 175.510 0.023 0.000 1.056 360 N CA 1.497 54.644 53.050 0.163 0.000 0.907 360 N CB -0.534 37.995 38.487 0.070 0.000 0.954 360 N HN 0.356 nan 8.380 nan 0.000 0.445 361 V N -4.250 115.589 119.914 -0.125 0.000 3.383 361 V HA 0.015 4.099 4.120 -0.061 0.000 0.272 361 V C 0.680 176.466 176.094 -0.513 0.000 1.181 361 V CA 0.581 62.666 62.300 -0.359 0.000 1.171 361 V CB -1.404 30.098 31.823 -0.535 0.000 0.800 361 V HN 0.343 nan 8.190 nan 0.000 0.515 362 W N -2.538 118.603 121.300 -0.265 0.000 2.534 362 W HA 0.453 5.081 4.660 -0.053 0.000 0.339 362 W C 0.631 176.835 176.519 -0.525 0.000 0.961 362 W CA -1.103 55.959 57.345 -0.471 0.000 1.545 362 W CB -0.093 28.892 29.460 -0.791 0.000 1.104 362 W HN 0.097 nan 8.180 nan 0.000 0.538 363 Y N 3.551 123.772 120.300 -0.131 0.000 2.904 363 Y HA 0.026 4.545 4.550 -0.051 0.000 0.336 363 Y C 0.179 176.171 175.900 0.154 0.000 1.263 363 Y CA 1.002 59.173 58.100 0.119 0.000 1.547 363 Y CB 0.331 38.873 38.460 0.136 0.000 1.272 363 Y HN -0.151 nan 8.280 nan 0.000 0.596 364 D N 7.530 127.839 120.400 -0.152 0.000 2.763 364 D HA 0.245 4.848 4.640 -0.061 0.000 0.235 364 D C -2.302 173.875 176.300 -0.205 0.000 1.334 364 D CA -1.997 51.977 54.000 -0.044 0.000 0.950 364 D CB 2.201 43.053 40.800 0.087 0.000 1.433 364 D HN 0.199 nan 8.370 nan 0.000 0.580 365 P HA -0.148 nan 4.420 nan 0.000 0.217 365 P C 0.985 178.283 177.300 -0.003 0.000 1.151 365 P CA 1.832 64.921 63.100 -0.019 0.000 0.849 365 P CB 0.373 32.126 31.700 0.087 0.000 0.787 366 A N -0.574 122.255 122.820 0.016 0.000 1.968 366 A HA -0.180 4.103 4.320 -0.061 0.000 0.217 366 A C 2.052 179.662 177.584 0.044 0.000 1.169 366 A CA 1.448 53.506 52.037 0.034 0.000 0.638 366 A CB -0.869 18.148 19.000 0.029 0.000 0.812 366 A HN 0.205 nan 8.150 nan 0.000 0.446 367 E N -0.517 119.698 120.200 0.026 0.000 2.086 367 E HA -0.040 4.273 4.350 -0.061 0.000 0.190 367 E C 1.937 178.589 176.600 0.086 0.000 0.975 367 E CA 1.048 57.483 56.400 0.058 0.000 0.813 367 E CB -0.137 29.599 29.700 0.059 0.000 0.768 367 E HN 0.378 nan 8.360 nan 0.000 0.457 368 V N 2.235 122.110 119.914 -0.064 0.000 2.273 368 V HA -0.148 3.935 4.120 -0.061 0.000 0.242 368 V C 1.266 177.363 176.094 0.005 0.000 1.035 368 V CA 1.427 63.667 62.300 -0.100 0.000 1.013 368 V CB -0.348 31.305 31.823 -0.284 0.000 0.652 368 V HN 0.285 nan 8.190 nan 0.000 0.452 369 E N 1.406 121.621 120.200 0.025 0.000 2.201 369 E HA 0.522 4.835 4.350 -0.061 0.000 0.272 369 E C -0.128 176.534 176.600 0.103 0.000 1.228 369 E CA -0.132 56.313 56.400 0.075 0.000 1.305 369 E CB 0.583 30.338 29.700 0.092 0.000 1.381 369 E HN 0.409 nan 8.360 nan 0.000 0.475 370 A N 3.278 126.198 122.820 0.167 0.000 2.302 370 A HA 0.470 4.753 4.320 -0.061 0.000 0.285 370 A C -2.082 175.638 177.584 0.227 0.000 1.105 370 A CA -1.496 50.676 52.037 0.226 0.000 0.816 370 A CB 0.183 19.384 19.000 0.334 0.000 1.067 370 A HN 0.293 nan 8.150 nan 0.000 0.489 371 P HA 0.301 nan 4.420 nan 0.000 0.281 371 P C -2.731 174.651 177.300 0.136 0.000 1.252 371 P CA -0.862 62.313 63.100 0.125 0.000 0.778 371 P CB 0.748 32.507 31.700 0.098 0.000 0.895 372 P HA 0.353 nan 4.420 nan 0.000 0.282 372 P C -1.914 175.381 177.300 -0.008 0.000 1.259 372 P CA -1.518 61.509 63.100 -0.122 0.000 0.826 372 P CB -0.277 31.299 31.700 -0.208 0.000 1.064 380 L N 3.183 124.442 121.223 0.060 0.000 3.257 380 L HA -0.120 4.184 4.340 -0.061 0.000 0.317 380 L C -0.169 176.759 176.870 0.097 0.000 0.906 380 L CA 0.886 55.765 54.840 0.064 0.000 1.032 380 L CB -0.605 41.483 42.059 0.048 0.000 1.616 380 L HN 0.884 nan 8.230 nan 0.000 0.447 381 D N 3.819 124.286 120.400 0.111 0.000 2.505 381 D HA 0.249 4.852 4.640 -0.061 0.000 0.242 381 D C -0.028 176.369 176.300 0.161 0.000 1.136 381 D CA -0.411 53.692 54.000 0.172 0.000 0.954 381 D CB 0.835 41.763 40.800 0.214 0.000 1.002 381 D HN 0.378 nan 8.370 nan 0.000 0.512 382 E N 2.137 122.424 120.200 0.144 0.000 2.934 382 E HA 0.197 4.510 4.350 -0.061 0.000 0.343 382 E C -0.249 176.416 176.600 0.108 0.000 1.148 382 E CA -0.380 56.097 56.400 0.129 0.000 0.803 382 E CB 0.850 30.606 29.700 0.093 0.000 1.541 382 E HN 0.431 nan 8.360 nan 0.000 0.380 383 R N 0.074 120.659 120.500 0.142 0.000 3.307 383 R HA 0.709 5.012 4.340 -0.061 0.000 0.227 383 R C -0.297 176.001 176.300 -0.005 0.000 1.645 383 R CA -0.916 55.198 56.100 0.025 0.000 1.015 383 R CB 1.181 31.443 30.300 -0.062 0.000 1.832 383 R HN 0.052 nan 8.270 nan 0.000 0.533 384 E N 0.259 120.280 120.200 -0.299 0.000 2.304 384 E HA 0.353 4.666 4.350 -0.061 0.000 0.277 384 E C -1.512 174.631 176.600 -0.762 0.000 0.898 384 E CA -0.652 55.582 56.400 -0.277 0.000 0.764 384 E CB 1.147 30.756 29.700 -0.150 0.000 1.216 384 E HN 0.591 nan 8.360 nan 0.000 0.419 385 H N 0.343 119.222 119.070 -0.319 0.000 2.990 385 H HA 0.280 4.799 4.556 -0.061 0.000 0.336 385 H C -0.411 174.708 175.328 -0.349 0.000 1.306 385 H CA -0.481 55.200 56.048 -0.611 0.000 1.118 385 H CB 1.616 30.512 29.762 -1.443 0.000 1.856 385 H HN 0.648 nan 8.280 nan 0.000 0.538 386 T N -1.556 112.927 114.554 -0.118 0.000 2.881 386 T HA 0.302 4.616 4.350 -0.061 0.000 0.278 386 T C 1.856 176.641 174.700 0.141 0.000 0.982 386 T CA -0.748 61.374 62.100 0.037 0.000 0.989 386 T CB 0.454 69.331 68.868 0.015 0.000 1.058 386 T HN 0.613 nan 8.240 nan 0.000 0.529 387 I N -1.704 119.011 120.570 0.241 0.000 2.850 387 I HA 0.001 4.134 4.170 -0.061 0.000 0.266 387 I C 1.427 177.686 176.117 0.237 0.000 1.257 387 I CA 1.044 62.544 61.300 0.332 0.000 1.465 387 I CB -0.439 37.727 38.000 0.277 0.000 1.091 387 I HN 0.424 nan 8.210 nan 0.000 0.467 388 E N 1.246 121.501 120.200 0.092 0.000 2.431 388 E HA 0.026 4.339 4.350 -0.061 0.000 0.200 388 E C 1.750 178.314 176.600 -0.060 0.000 0.995 388 E CA 0.360 56.754 56.400 -0.010 0.000 0.915 388 E CB 0.129 29.811 29.700 -0.030 0.000 0.930 388 E HN 0.648 nan 8.360 nan 0.000 0.496 389 E N -0.294 119.854 120.200 -0.088 0.000 2.158 389 E HA -0.093 4.220 4.350 -0.061 0.000 0.191 389 E C 1.593 178.042 176.600 -0.252 0.000 0.982 389 E CA 0.469 56.728 56.400 -0.234 0.000 0.823 389 E CB -0.027 29.458 29.700 -0.358 0.000 0.766 389 E HN 0.298 nan 8.360 nan 0.000 0.468 390 W N 1.575 122.815 121.300 -0.100 0.000 2.418 390 W HA -0.073 4.550 4.660 -0.061 0.000 0.292 390 W C 2.473 178.989 176.519 -0.005 0.000 1.213 390 W CA 0.409 57.713 57.345 -0.068 0.000 1.283 390 W CB 0.194 29.698 29.460 0.073 0.000 1.119 390 W HN -0.031 nan 8.180 nan 0.000 0.542 391 K N 1.092 121.608 120.400 0.194 0.000 2.032 391 K HA -0.285 3.999 4.320 -0.061 0.000 0.209 391 K C 1.899 178.545 176.600 0.076 0.000 1.048 391 K CA 2.071 58.338 56.287 -0.033 0.000 0.927 391 K CB -0.220 31.943 32.500 -0.561 0.000 0.712 391 K HN 0.005 nan 8.250 nan 0.000 0.441 392 E N 0.868 121.052 120.200 -0.027 0.000 2.077 392 E HA -0.175 4.138 4.350 -0.061 0.000 0.193 392 E C 1.961 178.572 176.600 0.019 0.000 0.989 392 E CA 1.374 57.749 56.400 -0.042 0.000 0.800 392 E CB -0.240 29.397 29.700 -0.106 0.000 0.746 392 E HN 0.366 nan 8.360 nan 0.000 0.452 393 L N 0.116 121.328 121.223 -0.017 0.000 2.093 393 L HA -0.099 4.205 4.340 -0.061 0.000 0.208 393 L C 2.486 179.477 176.870 0.202 0.000 1.085 393 L CA 0.919 55.743 54.840 -0.028 0.000 0.755 393 L CB -0.290 41.566 42.059 -0.338 0.000 0.904 393 L HN 0.272 nan 8.230 nan 0.000 0.435 394 I N -1.763 118.984 120.570 0.295 0.000 2.286 394 I HA -0.307 3.827 4.170 -0.061 0.000 0.245 394 I C 2.474 178.723 176.117 0.221 0.000 1.104 394 I CA 1.157 62.697 61.300 0.399 0.000 1.397 394 I CB -0.251 38.058 38.000 0.515 0.000 1.072 394 I HN 0.172 nan 8.210 nan 0.000 0.417 395 Y N 2.708 122.953 120.300 -0.092 0.000 2.114 395 Y HA -0.299 4.215 4.550 -0.061 0.000 0.284 395 Y C 2.511 178.289 175.900 -0.203 0.000 1.143 395 Y CA 1.936 59.760 58.100 -0.459 0.000 1.135 395 Y CB -0.187 37.896 38.460 -0.629 0.000 0.980 395 Y HN 0.100 nan 8.280 nan 0.000 0.499 396 K N -0.508 119.925 120.400 0.055 0.000 2.515 396 K HA -0.164 4.119 4.320 -0.061 0.000 0.196 396 K C 1.521 178.121 176.600 0.000 0.000 1.038 396 K CA 1.613 57.907 56.287 0.012 0.000 0.967 396 K CB -0.019 32.519 32.500 0.063 0.000 0.780 396 K HN 0.296 nan 8.250 nan 0.000 0.483 397 E N 1.109 121.331 120.200 0.036 0.000 2.162 397 E HA -0.007 4.306 4.350 -0.061 0.000 0.193 397 E C 1.770 178.354 176.600 -0.028 0.000 0.953 397 E CA 0.413 56.840 56.400 0.046 0.000 0.849 397 E CB 0.128 29.906 29.700 0.129 0.000 0.810 397 E HN 0.092 nan 8.360 nan 0.000 0.470 398 V N 1.033 120.903 119.914 -0.072 0.000 2.407 398 V HA -0.099 3.984 4.120 -0.061 0.000 0.248 398 V C 1.235 177.238 176.094 -0.152 0.000 1.055 398 V CA 1.228 63.469 62.300 -0.099 0.000 1.049 398 V CB -0.380 31.355 31.823 -0.147 0.000 0.662 398 V HN 0.330 nan 8.190 nan 0.000 0.455 399 M N 1.341 120.779 119.600 -0.270 0.000 2.628 399 M HA 0.309 4.752 4.480 -0.061 0.000 0.327 399 M C -0.149 176.074 176.300 -0.128 0.000 1.223 399 M CA -0.197 54.956 55.300 -0.246 0.000 1.221 399 M CB -0.021 32.301 32.600 -0.463 0.000 1.202 399 M HN 0.242 nan 8.290 nan 0.000 0.473 400 N N 0.000 118.661 118.700 -0.066 0.000 1.763 400 N HA 0.000 4.703 4.740 -0.061 0.000 0.220 400 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 400 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 400 N HN 0.000 nan 8.380 nan 0.000 0.667