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 3lut_1_A DATA FIRST_RESID 36 DATA SEQUENCE LQFYRNLGKS GLRVSCLGLG TWVTFGGQIT DEMAEHLMTL AYDNGINLFD DATA SEQUENCE TAEVYAAGKA EVVLGNIIKK KGWRRSSLVI TTKIFWGGKA ETERGLSRKH DATA SEQUENCE IIEGLKASLE RLQLEYVDVV FANRPDPNTP MEETVRAMTH VINQGMAMYW DATA SEQUENCE GTSRWSSMEI MEAYSVARQF NLIPPICEQA EYHMFQREKV EVQLPELFHK DATA SEQUENCE IGVGAMTWSP LACGIVSGKY DSGIPPYSRA SLKGYQWLKD KILSEEGRRQ DATA SEQUENCE QAKLKELQAI AERLGCTLPQ LAIAWCLRNE GVSSVLLGAS NAEQLMENIG DATA SEQUENCE AIQVLPKLSS SIVHEIDSIL GNKPYS 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 36 L HA 0.000 nan 4.340 nan 0.000 0.249 36 L C 0.000 176.886 176.870 0.026 0.000 1.165 36 L CA 0.000 54.845 54.840 0.008 0.000 0.813 36 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 37 Q N 0.351 120.160 119.800 0.015 0.000 2.398 37 Q HA 0.308 4.648 4.340 -0.000 0.000 0.251 37 Q C 0.343 176.353 176.000 0.016 0.000 0.999 37 Q CA -0.199 55.626 55.803 0.037 0.000 0.874 37 Q CB 1.039 29.792 28.738 0.024 0.000 1.215 37 Q HN 0.225 nan 8.270 nan 0.000 0.470 38 F N 3.523 123.388 119.950 -0.141 0.000 2.171 38 F HA 0.004 4.531 4.527 -0.000 0.000 0.300 38 F C -0.423 175.101 175.800 -0.460 0.000 1.090 38 F CA 1.086 58.891 58.000 -0.325 0.000 1.293 38 F CB 0.336 39.071 39.000 -0.441 0.000 1.013 38 F HN 0.536 nan 8.300 nan 0.000 0.486 39 Y N 0.613 120.931 120.300 0.030 0.000 2.420 39 Y HA 0.579 5.129 4.550 -0.000 0.000 0.334 39 Y C -0.307 175.556 175.900 -0.060 0.000 1.094 39 Y CA -1.117 56.947 58.100 -0.060 0.000 1.126 39 Y CB 1.201 39.676 38.460 0.025 0.000 1.217 39 Y HN -0.160 nan 8.280 nan 0.000 0.462 40 R N 0.187 120.736 120.500 0.083 0.000 2.629 40 R HA 0.403 4.742 4.340 -0.000 0.000 0.266 40 R C -1.913 174.391 176.300 0.008 0.000 1.051 40 R CA -1.195 54.916 56.100 0.018 0.000 0.895 40 R CB 0.645 30.916 30.300 -0.049 0.000 1.246 40 R HN 0.453 nan 8.270 nan 0.000 0.459 41 N N 1.188 119.892 118.700 0.007 0.000 2.411 41 N HA 0.005 4.745 4.740 -0.000 0.000 0.261 41 N C -0.668 174.829 175.510 -0.021 0.000 1.248 41 N CA -0.214 52.832 53.050 -0.007 0.000 0.885 41 N CB 0.394 38.888 38.487 0.011 0.000 1.062 41 N HN 0.463 nan 8.380 nan 0.000 0.471 42 L N 3.379 124.565 121.223 -0.061 0.000 2.600 42 L HA 0.244 4.584 4.340 -0.000 0.000 0.278 42 L C 1.262 178.097 176.870 -0.059 0.000 1.139 42 L CA 0.946 55.742 54.840 -0.074 0.000 0.933 42 L CB -1.108 40.877 42.059 -0.123 0.000 1.266 42 L HN 0.816 nan 8.230 nan 0.000 0.471 43 G N 4.882 113.701 108.800 0.033 0.000 2.583 43 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.292 43 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.292 43 G C 0.734 175.699 174.900 0.109 0.000 1.203 43 G CA 0.548 45.733 45.100 0.143 0.000 0.987 43 G HN 0.637 nan 8.290 nan 0.000 0.554 44 K N 0.930 121.281 120.400 -0.083 0.000 2.358 44 K HA 0.362 4.682 4.320 -0.000 0.000 0.200 44 K C 1.518 178.066 176.600 -0.087 0.000 1.030 44 K CA 0.633 56.853 56.287 -0.112 0.000 1.097 44 K CB 0.575 32.930 32.500 -0.242 0.000 0.862 44 K HN 0.729 nan 8.250 nan 0.000 0.534 45 S N -0.410 115.224 115.700 -0.110 0.000 2.580 45 S HA 0.035 4.505 4.470 -0.000 0.000 0.266 45 S C 1.284 175.833 174.600 -0.084 0.000 1.354 45 S CA -0.021 58.106 58.200 -0.121 0.000 1.008 45 S CB 1.155 64.170 63.200 -0.308 0.000 0.898 45 S HN 0.271 nan 8.310 nan 0.000 0.555 46 G N 0.093 108.877 108.800 -0.027 0.000 2.920 46 G HA2 0.185 4.145 3.960 -0.000 0.000 0.208 46 G HA3 0.185 4.145 3.960 -0.000 0.000 0.208 46 G C 0.152 175.043 174.900 -0.014 0.000 1.159 46 G CA -0.240 44.864 45.100 0.006 0.000 0.784 46 G HN 0.644 nan 8.290 nan 0.000 0.535 47 L N 1.740 122.890 121.223 -0.123 0.000 2.360 47 L HA 0.407 4.747 4.340 -0.000 0.000 0.276 47 L C -0.147 176.678 176.870 -0.076 0.000 1.121 47 L CA -0.578 54.184 54.840 -0.129 0.000 0.845 47 L CB 0.522 42.350 42.059 -0.384 0.000 1.143 47 L HN -0.059 nan 8.230 nan 0.000 0.452 48 R N 5.282 125.768 120.500 -0.023 0.000 2.295 48 R HA 0.595 4.935 4.340 -0.000 0.000 0.324 48 R C -1.089 175.236 176.300 0.042 0.000 0.968 48 R CA -0.626 55.475 56.100 0.002 0.000 0.837 48 R CB 1.510 31.799 30.300 -0.019 0.000 1.133 48 R HN 0.551 nan 8.270 nan 0.000 0.450 49 V N -0.780 119.171 119.914 0.063 0.000 2.680 49 V HA 0.526 4.646 4.120 -0.000 0.000 0.309 49 V C 0.494 176.617 176.094 0.047 0.000 1.052 49 V CA -1.136 61.198 62.300 0.056 0.000 0.908 49 V CB 1.866 33.672 31.823 -0.029 0.000 1.001 49 V HN 0.798 nan 8.190 nan 0.000 0.431 50 S N 1.684 117.355 115.700 -0.048 0.000 2.563 50 S HA 0.009 4.479 4.470 -0.000 0.000 0.284 50 S C 1.352 175.596 174.600 -0.593 0.000 1.331 50 S CA 0.033 57.845 58.200 -0.647 0.000 1.047 50 S CB 0.410 63.214 63.200 -0.661 0.000 0.859 50 S HN 1.870 nan 8.310 nan 0.000 0.514 51 C N 2.124 120.948 119.300 -0.793 0.000 2.449 51 C HA 0.324 4.784 4.460 -0.000 0.000 0.283 51 C C 0.575 175.354 174.990 -0.353 0.000 1.453 51 C CA -0.653 58.091 59.018 -0.456 0.000 1.779 51 C CB -1.842 25.663 27.740 -0.391 0.000 1.779 51 C HN 0.708 nan 8.230 nan 0.000 0.546 52 L N 0.983 121.949 121.223 -0.428 0.000 2.365 52 L HA 0.722 5.062 4.340 -0.000 0.000 0.273 52 L C 0.474 177.194 176.870 -0.251 0.000 1.000 52 L CA -0.016 54.675 54.840 -0.248 0.000 0.819 52 L CB 1.690 43.651 42.059 -0.163 0.000 1.284 52 L HN 0.307 nan 8.230 nan 0.000 0.418 53 G N 1.795 110.481 108.800 -0.191 0.000 2.568 53 G HA2 0.659 4.619 3.960 -0.000 0.000 0.313 53 G HA3 0.659 4.619 3.960 -0.000 0.000 0.313 53 G C -1.852 172.934 174.900 -0.191 0.000 1.227 53 G CA -0.555 44.389 45.100 -0.260 0.000 0.979 53 G HN 0.352 nan 8.290 nan 0.000 0.486 54 L N 1.199 122.258 121.223 -0.274 0.000 2.305 54 L HA 0.754 5.094 4.340 -0.000 0.000 0.284 54 L C 0.649 177.535 176.870 0.027 0.000 1.013 54 L CA -0.315 54.501 54.840 -0.041 0.000 0.819 54 L CB 1.138 43.267 42.059 0.117 0.000 1.227 54 L HN 0.686 nan 8.230 nan 0.000 0.417 55 G N 1.837 110.670 108.800 0.056 0.000 2.557 55 G HA2 0.455 4.415 3.960 -0.000 0.000 0.292 55 G HA3 0.455 4.415 3.960 -0.000 0.000 0.292 55 G C 0.229 175.099 174.900 -0.050 0.000 1.237 55 G CA 0.260 45.398 45.100 0.063 0.000 0.978 55 G HN 0.769 nan 8.290 nan 0.000 0.498 56 T N -4.233 110.299 114.554 -0.037 0.000 3.144 56 T HA 0.087 4.437 4.350 -0.000 0.000 0.290 56 T C -0.029 174.686 174.700 0.025 0.000 0.966 56 T CA -0.493 61.499 62.100 -0.180 0.000 0.907 56 T CB -0.146 68.478 68.868 -0.407 0.000 1.152 56 T HN 0.426 nan 8.240 nan 0.000 0.532 57 W N 2.820 123.898 121.300 -0.370 0.000 2.210 57 W HA 0.409 5.069 4.660 -0.000 0.000 0.330 57 W C 0.975 177.344 176.519 -0.250 0.000 1.334 57 W CA -0.006 56.892 57.345 -0.746 0.000 1.227 57 W CB 0.161 29.140 29.460 -0.801 0.000 1.178 57 W HN 0.121 nan 8.180 nan 0.000 0.560 58 V N 2.324 121.920 119.914 -0.530 0.000 0.421 58 V HA -0.508 3.612 4.120 -0.000 0.000 0.092 58 V C 1.875 177.889 176.094 -0.132 0.000 2.633 58 V CA 3.191 65.221 62.300 -0.451 0.000 3.758 58 V CB -2.262 29.043 31.823 -0.864 0.000 1.024 58 V HN 0.843 nan 8.190 nan 0.000 1.077 59 T N -2.807 111.735 114.554 -0.021 0.000 2.837 59 T HA 0.188 4.538 4.350 -0.000 0.000 0.248 59 T C 0.464 175.295 174.700 0.218 0.000 1.033 59 T CA 0.842 63.005 62.100 0.105 0.000 1.150 59 T CB -0.238 68.745 68.868 0.191 0.000 0.865 59 T HN 0.245 nan 8.240 nan 0.000 0.425 60 F N 3.042 123.026 119.950 0.056 0.000 2.543 60 F HA 0.478 5.005 4.527 -0.000 0.000 0.375 60 F C 1.850 177.709 175.800 0.098 0.000 1.075 60 F CA 0.085 58.141 58.000 0.093 0.000 1.225 60 F CB -0.157 38.926 39.000 0.138 0.000 1.099 60 F HN 0.589 nan 8.300 nan 0.000 0.561 61 G N 2.356 111.249 108.800 0.155 0.000 2.186 61 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.266 61 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.266 61 G C 0.770 175.739 174.900 0.115 0.000 0.982 61 G CA 0.493 45.669 45.100 0.127 0.000 0.670 61 G HN 1.205 nan 8.290 nan 0.000 0.533 62 G N -1.398 107.467 108.800 0.107 0.000 2.665 62 G HA2 0.384 4.344 3.960 -0.000 0.000 0.204 62 G HA3 0.384 4.344 3.960 -0.000 0.000 0.204 62 G C 0.984 175.914 174.900 0.050 0.000 1.883 62 G CA 1.162 46.316 45.100 0.091 0.000 0.734 62 G HN 0.481 nan 8.290 nan 0.000 0.811 63 Q N 0.019 119.833 119.800 0.025 0.000 2.050 63 Q HA -0.021 4.319 4.340 -0.000 0.000 0.202 63 Q C 1.345 177.338 176.000 -0.012 0.000 0.980 63 Q CA 1.140 56.940 55.803 -0.006 0.000 0.840 63 Q CB -0.351 28.350 28.738 -0.062 0.000 0.898 63 Q HN 0.589 nan 8.270 nan 0.000 0.424 64 I N -1.220 119.339 120.570 -0.019 0.000 2.918 64 I HA 0.404 4.574 4.170 -0.000 0.000 0.316 64 I C 0.305 176.384 176.117 -0.063 0.000 1.001 64 I CA -0.870 60.404 61.300 -0.044 0.000 1.142 64 I CB 1.529 39.499 38.000 -0.050 0.000 1.356 64 I HN -0.041 nan 8.210 nan 0.000 0.524 65 T N -0.680 113.830 114.554 -0.074 0.000 2.816 65 T HA 0.199 4.549 4.350 -0.000 0.000 0.282 65 T C 0.546 175.171 174.700 -0.124 0.000 0.993 65 T CA -0.278 61.776 62.100 -0.077 0.000 0.994 65 T CB 1.025 69.854 68.868 -0.063 0.000 1.025 65 T HN 0.662 nan 8.240 nan 0.000 0.529 66 D N 0.410 120.746 120.400 -0.108 0.000 2.178 66 D HA -0.026 4.614 4.640 -0.000 0.000 0.202 66 D C 1.945 178.172 176.300 -0.121 0.000 0.974 66 D CA 1.044 54.964 54.000 -0.134 0.000 0.841 66 D CB -0.178 40.574 40.800 -0.081 0.000 0.953 66 D HN 0.692 nan 8.370 nan 0.000 0.478 67 E N -0.028 120.122 120.200 -0.083 0.000 2.077 67 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 67 E C 1.850 178.431 176.600 -0.033 0.000 0.989 67 E CA 0.646 57.011 56.400 -0.057 0.000 0.800 67 E CB -0.171 29.494 29.700 -0.057 0.000 0.746 67 E HN 0.159 nan 8.360 nan 0.000 0.452 68 M N 0.373 119.943 119.600 -0.051 0.000 2.099 68 M HA -0.017 4.463 4.480 -0.000 0.000 0.262 68 M C 1.993 178.271 176.300 -0.036 0.000 1.067 68 M CA 1.758 57.055 55.300 -0.004 0.000 1.124 68 M CB -0.481 32.101 32.600 -0.030 0.000 1.353 68 M HN 0.093 nan 8.290 nan 0.000 0.410 69 A N -0.289 122.391 122.820 -0.233 0.000 1.873 69 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 69 A C 2.179 179.652 177.584 -0.184 0.000 1.193 69 A CA 2.235 53.952 52.037 -0.533 0.000 0.629 69 A CB -1.171 17.183 19.000 -1.076 0.000 0.826 69 A HN 0.702 nan 8.150 nan 0.000 0.447 70 E N -1.269 118.878 120.200 -0.089 0.000 2.038 70 E HA -0.322 4.028 4.350 -0.000 0.000 0.195 70 E C 1.964 178.643 176.600 0.133 0.000 1.000 70 E CA 1.672 58.086 56.400 0.024 0.000 0.803 70 E CB -0.296 29.396 29.700 -0.013 0.000 0.750 70 E HN 0.794 nan 8.360 nan 0.000 0.448 71 H N 0.507 119.596 119.070 0.031 0.000 2.319 71 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 71 H C 2.115 177.520 175.328 0.129 0.000 1.092 71 H CA 1.919 58.009 56.048 0.070 0.000 1.302 71 H CB -0.345 29.436 29.762 0.031 0.000 1.373 71 H HN 0.154 nan 8.280 nan 0.000 0.497 72 L N -0.683 120.572 121.223 0.053 0.000 2.046 72 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 72 L C 2.740 179.738 176.870 0.214 0.000 1.077 72 L CA 1.562 56.452 54.840 0.082 0.000 0.747 72 L CB -0.385 41.788 42.059 0.189 0.000 0.896 72 L HN 0.415 nan 8.230 nan 0.000 0.432 73 M N -0.946 118.843 119.600 0.315 0.000 2.099 73 M HA -0.179 4.301 4.480 -0.000 0.000 0.262 73 M C 2.332 178.875 176.300 0.404 0.000 1.067 73 M CA 1.938 57.480 55.300 0.403 0.000 1.124 73 M CB -0.363 32.468 32.600 0.385 0.000 1.353 73 M HN 0.258 nan 8.290 nan 0.000 0.410 74 T N 1.463 116.266 114.554 0.414 0.000 2.699 74 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 74 T C 1.794 176.672 174.700 0.296 0.000 1.036 74 T CA 1.218 63.598 62.100 0.466 0.000 1.147 74 T CB -0.448 68.625 68.868 0.342 0.000 0.862 74 T HN 0.313 nan 8.240 nan 0.000 0.446 75 L N 0.634 121.937 121.223 0.133 0.000 1.970 75 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 75 L C 3.135 180.082 176.870 0.129 0.000 1.071 75 L CA 1.529 56.406 54.840 0.062 0.000 0.751 75 L CB -0.839 41.167 42.059 -0.088 0.000 0.889 75 L HN 0.275 nan 8.230 nan 0.000 0.432 76 A N -0.850 122.084 122.820 0.189 0.000 1.883 76 A HA -0.312 4.008 4.320 -0.000 0.000 0.217 76 A C 2.176 179.893 177.584 0.222 0.000 1.186 76 A CA 1.886 54.051 52.037 0.213 0.000 0.624 76 A CB -1.020 18.171 19.000 0.318 0.000 0.822 76 A HN 0.488 nan 8.150 nan 0.000 0.444 77 Y N 1.089 121.466 120.300 0.128 0.000 2.145 77 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 77 Y C 1.737 177.612 175.900 -0.042 0.000 1.145 77 Y CA 2.169 60.237 58.100 -0.054 0.000 1.148 77 Y CB -0.158 37.948 38.460 -0.589 0.000 0.981 77 Y HN 0.361 nan 8.280 nan 0.000 0.507 78 D N -0.382 120.104 120.400 0.143 0.000 2.310 78 D HA -0.147 4.493 4.640 -0.000 0.000 0.212 78 D C 1.036 177.324 176.300 -0.020 0.000 0.965 78 D CA 0.979 55.026 54.000 0.079 0.000 0.879 78 D CB -0.335 40.561 40.800 0.160 0.000 0.921 78 D HN 0.453 nan 8.370 nan 0.000 0.510 79 N N -0.359 118.329 118.700 -0.020 0.000 2.322 79 N HA 0.092 4.832 4.740 -0.000 0.000 0.194 79 N C 1.163 176.590 175.510 -0.138 0.000 1.126 79 N CA 0.613 53.619 53.050 -0.073 0.000 0.845 79 N CB 1.367 39.841 38.487 -0.022 0.000 0.976 79 N HN 0.227 nan 8.380 nan 0.000 0.475 80 G N 1.038 109.770 108.800 -0.113 0.000 2.194 80 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.236 80 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.236 80 G C 0.190 175.239 174.900 0.248 0.000 0.987 80 G CA -0.448 44.640 45.100 -0.021 0.000 0.635 80 G HN 0.300 nan 8.290 nan 0.000 0.520 81 I N 2.288 122.960 120.570 0.170 0.000 2.662 81 I HA 0.080 4.250 4.170 -0.000 0.000 0.285 81 I C 1.319 177.436 176.117 -0.000 0.000 1.161 81 I CA 0.563 61.888 61.300 0.042 0.000 1.415 81 I CB 0.616 38.568 38.000 -0.080 0.000 1.385 81 I HN 0.390 nan 8.210 nan 0.000 0.552 82 N N 6.400 125.104 118.700 0.007 0.000 2.184 82 N HA 0.053 4.793 4.740 -0.000 0.000 0.206 82 N C -0.326 175.205 175.510 0.036 0.000 1.151 82 N CA -0.245 52.890 53.050 0.142 0.000 0.878 82 N CB 0.366 38.954 38.487 0.168 0.000 1.014 82 N HN 0.386 nan 8.380 nan 0.000 0.512 83 L N 0.962 121.949 121.223 -0.395 0.000 2.280 83 L HA 0.594 4.934 4.340 -0.000 0.000 0.287 83 L C -1.732 174.719 176.870 -0.699 0.000 1.023 83 L CA -0.849 53.797 54.840 -0.323 0.000 0.819 83 L CB 0.189 42.130 42.059 -0.197 0.000 1.212 83 L HN -0.038 nan 8.230 nan 0.000 0.420 84 F N 3.308 123.304 119.950 0.076 0.000 2.536 84 F HA 0.410 4.937 4.527 -0.000 0.000 0.322 84 F C -0.235 175.599 175.800 0.057 0.000 1.144 84 F CA -0.881 57.152 58.000 0.054 0.000 0.924 84 F CB 1.685 40.722 39.000 0.061 0.000 1.181 84 F HN 0.416 nan 8.300 nan 0.000 0.438 85 D N 1.574 122.070 120.400 0.160 0.000 2.192 85 D HA 0.604 5.244 4.640 -0.000 0.000 0.246 85 D C -0.406 175.985 176.300 0.152 0.000 1.042 85 D CA 0.144 54.223 54.000 0.132 0.000 0.847 85 D CB 1.844 42.688 40.800 0.073 0.000 1.186 85 D HN 0.568 nan 8.370 nan 0.000 0.461 86 T N 1.145 115.782 114.554 0.137 0.000 2.618 86 T HA 0.874 5.224 4.350 -0.000 0.000 0.286 86 T C -1.862 172.760 174.700 -0.131 0.000 1.027 86 T CA -0.145 62.045 62.100 0.150 0.000 1.063 86 T CB 0.886 69.835 68.868 0.135 0.000 1.440 86 T HN 0.610 nan 8.240 nan 0.000 0.505 87 A N 0.258 122.888 122.820 -0.317 0.000 2.594 87 A HA 0.549 4.869 4.320 -0.000 0.000 0.296 87 A C 0.583 178.047 177.584 -0.200 0.000 1.056 87 A CA 0.274 52.039 52.037 -0.452 0.000 0.693 87 A CB 0.699 19.069 19.000 -1.050 0.000 1.278 87 A HN 0.941 nan 8.150 nan 0.000 0.408 88 E N 1.247 121.421 120.200 -0.044 0.000 2.118 88 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 88 E C 1.379 178.052 176.600 0.122 0.000 0.992 88 E CA 1.702 58.143 56.400 0.069 0.000 0.804 88 E CB -0.241 29.524 29.700 0.109 0.000 0.741 88 E HN 0.554 nan 8.360 nan 0.000 0.458 89 V N 0.642 120.630 119.914 0.123 0.000 2.515 89 V HA -0.153 3.967 4.120 -0.000 0.000 0.250 89 V C 0.272 176.539 176.094 0.288 0.000 1.058 89 V CA 0.936 63.366 62.300 0.217 0.000 1.064 89 V CB -0.561 31.444 31.823 0.303 0.000 0.675 89 V HN 0.223 nan 8.190 nan 0.000 0.461 90 Y N 0.534 120.950 120.300 0.193 0.000 2.650 90 Y HA 0.374 4.924 4.550 -0.000 0.000 0.331 90 Y C 1.155 177.179 175.900 0.207 0.000 1.165 90 Y CA -0.437 57.804 58.100 0.235 0.000 1.473 90 Y CB -0.966 37.647 38.460 0.256 0.000 1.224 90 Y HN 0.391 nan 8.280 nan 0.000 0.533 91 A N 3.147 126.183 122.820 0.359 0.000 2.748 91 A HA -0.034 4.286 4.320 -0.000 0.000 0.297 91 A C 1.251 178.954 177.584 0.198 0.000 1.508 91 A CA 0.918 53.102 52.037 0.244 0.000 0.799 91 A CB -1.976 17.163 19.000 0.231 0.000 1.011 91 A HN 2.166 nan 8.150 nan 0.000 0.500 92 A N -1.987 120.949 122.820 0.193 0.000 2.415 92 A HA 0.339 4.659 4.320 -0.000 0.000 0.292 92 A C 1.738 179.411 177.584 0.148 0.000 1.452 92 A CA 1.687 53.818 52.037 0.156 0.000 0.750 92 A CB -1.839 17.233 19.000 0.120 0.000 1.099 92 A HN 3.112 nan 8.150 nan 0.000 0.391 93 G N -1.170 107.731 108.800 0.168 0.000 2.241 93 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.244 93 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.244 93 G C 0.904 175.897 174.900 0.156 0.000 0.998 93 G CA 1.135 46.323 45.100 0.147 0.000 0.621 93 G HN 1.023 nan 8.290 nan 0.000 0.519 94 K N 0.723 121.224 120.400 0.168 0.000 2.148 94 K HA 0.354 4.674 4.320 -0.000 0.000 0.204 94 K C 2.941 179.667 176.600 0.210 0.000 1.050 94 K CA 1.217 57.601 56.287 0.162 0.000 0.942 94 K CB -0.203 32.383 32.500 0.143 0.000 0.724 94 K HN 0.533 nan 8.250 nan 0.000 0.446 95 A N 1.793 124.777 122.820 0.273 0.000 1.908 95 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 95 A C 1.927 179.690 177.584 0.298 0.000 1.181 95 A CA 1.611 53.861 52.037 0.356 0.000 0.627 95 A CB -0.391 18.859 19.000 0.415 0.000 0.818 95 A HN 0.288 nan 8.150 nan 0.000 0.445 96 E N -0.473 119.858 120.200 0.219 0.000 2.077 96 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 96 E C 2.004 178.691 176.600 0.145 0.000 0.989 96 E CA 1.281 57.777 56.400 0.161 0.000 0.800 96 E CB -0.252 29.520 29.700 0.120 0.000 0.746 96 E HN 0.410 nan 8.360 nan 0.000 0.452 97 V N 0.689 120.685 119.914 0.138 0.000 2.287 97 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 97 V C 2.297 178.460 176.094 0.115 0.000 1.053 97 V CA 1.444 63.808 62.300 0.106 0.000 1.027 97 V CB -0.477 31.400 31.823 0.091 0.000 0.646 97 V HN 0.143 nan 8.190 nan 0.000 0.447 98 V N -0.382 119.630 119.914 0.163 0.000 2.270 98 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 98 V C 2.380 178.612 176.094 0.230 0.000 1.043 98 V CA 2.082 64.481 62.300 0.165 0.000 1.014 98 V CB -0.622 31.299 31.823 0.164 0.000 0.645 98 V HN 0.511 nan 8.190 nan 0.000 0.447 99 L N 1.354 122.793 121.223 0.360 0.000 2.043 99 L HA -0.107 4.232 4.340 -0.000 0.000 0.212 99 L C 2.321 179.277 176.870 0.143 0.000 1.075 99 L CA 2.533 57.554 54.840 0.302 0.000 0.752 99 L CB -1.273 40.905 42.059 0.198 0.000 0.891 99 L HN 0.292 nan 8.230 nan 0.000 0.432 100 G N -0.914 107.950 108.800 0.107 0.000 2.446 100 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 100 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 100 G C 1.442 176.354 174.900 0.020 0.000 1.168 100 G CA 0.881 46.012 45.100 0.052 0.000 0.771 100 G HN 0.462 nan 8.290 nan 0.000 0.551 101 N N 0.730 119.444 118.700 0.025 0.000 2.120 101 N HA -0.060 4.680 4.740 -0.000 0.000 0.188 101 N C 2.242 177.715 175.510 -0.061 0.000 1.024 101 N CA 0.884 53.925 53.050 -0.016 0.000 0.852 101 N CB -0.331 38.152 38.487 -0.007 0.000 1.003 101 N HN 0.386 nan 8.380 nan 0.000 0.424 102 I N 1.095 121.641 120.570 -0.041 0.000 2.099 102 I HA -0.259 3.911 4.170 -0.000 0.000 0.239 102 I C 2.061 178.031 176.117 -0.245 0.000 1.066 102 I CA 1.007 62.239 61.300 -0.113 0.000 1.324 102 I CB -0.325 37.681 38.000 0.011 0.000 1.037 102 I HN 0.048 nan 8.210 nan 0.000 0.401 103 I N 0.587 121.090 120.570 -0.112 0.000 2.151 103 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 103 I C 2.583 178.588 176.117 -0.186 0.000 1.080 103 I CA 1.689 62.931 61.300 -0.096 0.000 1.339 103 I CB -0.418 37.594 38.000 0.020 0.000 1.039 103 I HN 0.209 nan 8.210 nan 0.000 0.409 104 K N 1.017 121.336 120.400 -0.135 0.000 2.155 104 K HA -0.178 4.142 4.320 -0.000 0.000 0.203 104 K C 2.140 178.633 176.600 -0.178 0.000 1.052 104 K CA 1.118 57.330 56.287 -0.125 0.000 0.948 104 K CB 0.059 32.515 32.500 -0.073 0.000 0.728 104 K HN 0.091 nan 8.250 nan 0.000 0.448 105 K N 0.304 120.569 120.400 -0.224 0.000 2.031 105 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 105 K C 1.505 177.895 176.600 -0.349 0.000 1.049 105 K CA 1.161 57.305 56.287 -0.238 0.000 0.939 105 K CB 0.193 32.567 32.500 -0.210 0.000 0.717 105 K HN -0.096 nan 8.250 nan 0.000 0.438 106 K N -0.387 119.649 120.400 -0.607 0.000 2.365 106 K HA 0.004 4.324 4.320 -0.000 0.000 0.199 106 K C 1.145 177.316 176.600 -0.715 0.000 1.045 106 K CA 1.037 56.778 56.287 -0.911 0.000 0.962 106 K CB -0.284 30.971 32.500 -2.075 0.000 0.759 106 K HN 0.514 nan 8.250 nan 0.000 0.469 107 G N 1.494 110.012 108.800 -0.470 0.000 2.203 107 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.263 107 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.263 107 G C -0.207 174.631 174.900 -0.103 0.000 1.012 107 G CA 0.056 45.024 45.100 -0.221 0.000 0.749 107 G HN 0.145 nan 8.290 nan 0.000 0.512 108 W N 0.598 121.817 121.300 -0.135 0.000 2.231 108 W HA 0.274 4.934 4.660 -0.000 0.000 0.341 108 W C 1.195 177.691 176.519 -0.039 0.000 1.298 108 W CA -0.521 56.739 57.345 -0.142 0.000 1.266 108 W CB 0.208 29.445 29.460 -0.372 0.000 1.172 108 W HN 0.188 nan 8.180 nan 0.000 0.568 109 R N 2.368 123.031 120.500 0.272 0.000 2.449 109 R HA -0.023 4.317 4.340 -0.000 0.000 0.296 109 R C 1.508 177.920 176.300 0.186 0.000 1.047 109 R CA -0.362 55.851 56.100 0.188 0.000 1.018 109 R CB 0.414 30.817 30.300 0.171 0.000 0.962 109 R HN 0.261 nan 8.270 nan 0.000 0.428 110 R N 2.274 122.857 120.500 0.137 0.000 2.139 110 R HA -0.158 4.182 4.340 -0.000 0.000 0.243 110 R C 1.639 178.030 176.300 0.151 0.000 1.145 110 R CA 2.327 58.496 56.100 0.115 0.000 0.976 110 R CB -0.296 30.040 30.300 0.059 0.000 0.866 110 R HN 0.731 nan 8.270 nan 0.000 0.449 111 S N -1.099 114.696 115.700 0.157 0.000 2.507 111 S HA -0.093 4.377 4.470 -0.000 0.000 0.235 111 S C 1.671 176.355 174.600 0.140 0.000 0.988 111 S CA 0.776 59.068 58.200 0.153 0.000 0.944 111 S CB -0.241 63.033 63.200 0.124 0.000 0.762 111 S HN 0.454 nan 8.310 nan 0.000 0.526 112 S N 0.309 116.106 115.700 0.163 0.000 2.535 112 S HA 0.382 4.852 4.470 -0.000 0.000 0.214 112 S C 0.272 174.996 174.600 0.207 0.000 0.980 112 S CA -0.638 57.659 58.200 0.161 0.000 0.907 112 S CB -0.407 62.920 63.200 0.212 0.000 0.790 112 S HN 0.434 nan 8.310 nan 0.000 0.510 113 L N 1.625 122.986 121.223 0.229 0.000 2.334 113 L HA 0.640 4.980 4.340 -0.000 0.000 0.273 113 L C -1.017 175.997 176.870 0.240 0.000 1.013 113 L CA -0.993 54.013 54.840 0.278 0.000 0.816 113 L CB 2.202 44.409 42.059 0.248 0.000 1.278 113 L HN -0.066 nan 8.230 nan 0.000 0.431 114 V N 4.258 124.336 119.914 0.273 0.000 2.304 114 V HA 0.352 4.472 4.120 -0.000 0.000 0.278 114 V C -0.154 176.096 176.094 0.261 0.000 1.018 114 V CA -0.419 62.016 62.300 0.224 0.000 0.814 114 V CB 1.219 33.136 31.823 0.158 0.000 1.021 114 V HN 0.391 nan 8.190 nan 0.000 0.440 115 I N 4.634 125.342 120.570 0.230 0.000 2.331 115 I HA 0.479 4.649 4.170 -0.000 0.000 0.292 115 I C 0.638 176.880 176.117 0.209 0.000 0.998 115 I CA 0.043 61.477 61.300 0.224 0.000 1.267 115 I CB 1.657 39.745 38.000 0.147 0.000 1.386 115 I HN 0.670 nan 8.210 nan 0.000 0.476 116 T N 1.583 116.274 114.554 0.229 0.000 2.856 116 T HA 0.658 5.008 4.350 -0.000 0.000 0.283 116 T C -0.221 174.615 174.700 0.228 0.000 1.008 116 T CA -0.681 61.584 62.100 0.275 0.000 0.997 116 T CB 2.323 71.445 68.868 0.424 0.000 0.992 116 T HN 0.578 nan 8.240 nan 0.000 0.454 117 T N 1.233 115.928 114.554 0.234 0.000 2.906 117 T HA 0.627 4.977 4.350 -0.000 0.000 0.295 117 T C -1.244 173.577 174.700 0.201 0.000 1.061 117 T CA -0.800 61.393 62.100 0.154 0.000 1.000 117 T CB 1.330 70.252 68.868 0.090 0.000 1.103 117 T HN 0.684 nan 8.240 nan 0.000 0.486 118 K N 2.844 123.290 120.400 0.077 0.000 2.164 118 K HA 0.684 5.004 4.320 -0.000 0.000 0.258 118 K C -0.707 175.929 176.600 0.060 0.000 0.951 118 K CA -0.656 55.688 56.287 0.095 0.000 0.844 118 K CB 1.133 33.610 32.500 -0.039 0.000 1.099 118 K HN 0.368 nan 8.250 nan 0.000 0.435 119 I N 3.864 124.495 120.570 0.101 0.000 2.465 119 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 119 I C -0.322 175.874 176.117 0.133 0.000 1.014 119 I CA -0.158 61.186 61.300 0.073 0.000 1.093 119 I CB 1.275 39.263 38.000 -0.021 0.000 1.267 119 I HN 0.805 nan 8.210 nan 0.000 0.431 120 F N 5.066 124.977 119.950 -0.064 0.000 1.693 120 F HA 0.127 4.654 4.527 -0.000 0.000 0.278 120 F C -0.877 174.773 175.800 -0.251 0.000 1.207 120 F CA -0.091 57.731 58.000 -0.296 0.000 1.296 120 F CB 0.368 38.819 39.000 -0.914 0.000 1.903 120 F HN 0.272 nan 8.300 nan 0.000 0.221 121 W N 2.696 124.232 121.300 0.395 0.000 2.317 121 W HA 0.560 5.220 4.660 -0.000 0.000 0.327 121 W C 0.721 177.331 176.519 0.152 0.000 1.036 121 W CA -0.270 57.201 57.345 0.210 0.000 1.419 121 W CB 0.676 30.253 29.460 0.195 0.000 1.253 121 W HN 0.377 nan 8.180 nan 0.000 0.392 122 G N 1.145 110.090 108.800 0.241 0.000 3.519 122 G HA2 0.450 4.410 3.960 -0.000 0.000 0.269 122 G HA3 0.450 4.410 3.960 -0.000 0.000 0.269 122 G C 0.314 175.302 174.900 0.147 0.000 1.028 122 G CA 0.158 45.415 45.100 0.261 0.000 0.809 122 G HN 0.645 nan 8.290 nan 0.000 0.521 123 G N -0.422 108.437 108.800 0.098 0.000 2.336 123 G HA2 0.144 4.104 3.960 -0.000 0.000 0.300 123 G HA3 0.144 4.104 3.960 -0.000 0.000 0.300 123 G C 0.089 175.015 174.900 0.044 0.000 1.375 123 G CA -0.595 44.547 45.100 0.068 0.000 0.885 123 G HN 0.010 nan 8.290 nan 0.000 0.599 124 K N -0.206 120.217 120.400 0.038 0.000 2.228 124 K HA 0.344 4.664 4.320 -0.000 0.000 0.202 124 K C 1.554 178.162 176.600 0.013 0.000 1.051 124 K CA 0.910 57.215 56.287 0.031 0.000 0.960 124 K CB 0.108 32.626 32.500 0.030 0.000 0.743 124 K HN 0.741 nan 8.250 nan 0.000 0.458 125 A N 1.380 124.201 122.820 0.001 0.000 2.386 125 A HA -0.012 4.308 4.320 -0.000 0.000 0.248 125 A C 1.067 178.631 177.584 -0.034 0.000 1.082 125 A CA -0.164 51.866 52.037 -0.012 0.000 0.789 125 A CB 0.582 19.576 19.000 -0.011 0.000 1.025 125 A HN 0.191 nan 8.150 nan 0.000 0.490 126 E N 0.456 120.636 120.200 -0.032 0.000 2.085 126 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 126 E C 1.685 178.235 176.600 -0.084 0.000 0.994 126 E CA 2.472 58.846 56.400 -0.045 0.000 0.801 126 E CB -0.296 29.385 29.700 -0.031 0.000 0.743 126 E HN 0.779 nan 8.360 nan 0.000 0.453 127 T N -2.227 112.279 114.554 -0.080 0.000 3.252 127 T HA 0.142 4.492 4.350 -0.000 0.000 0.250 127 T C 0.744 175.351 174.700 -0.156 0.000 1.123 127 T CA 0.183 62.225 62.100 -0.097 0.000 1.006 127 T CB -0.036 68.802 68.868 -0.051 0.000 0.992 127 T HN 0.121 nan 8.240 nan 0.000 0.547 128 E N 1.337 121.408 120.200 -0.215 0.000 2.437 128 E HA 0.187 4.537 4.350 -0.000 0.000 0.195 128 E C 0.465 176.605 176.600 -0.766 0.000 1.029 128 E CA -0.417 55.769 56.400 -0.357 0.000 0.948 128 E CB 0.364 29.990 29.700 -0.125 0.000 1.082 128 E HN 0.631 nan 8.360 nan 0.000 0.456 129 R N -1.427 118.630 120.500 -0.738 0.000 2.707 129 R HA 0.732 5.072 4.340 -0.000 0.000 0.272 129 R C -0.045 175.788 176.300 -0.780 0.000 1.011 129 R CA -0.398 55.252 56.100 -0.751 0.000 0.893 129 R CB 1.407 31.526 30.300 -0.302 0.000 1.233 129 R HN 0.061 nan 8.270 nan 0.000 0.464 130 G N 0.621 108.664 108.800 -1.262 0.000 2.526 130 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.250 130 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.250 130 G C -0.503 174.026 174.900 -0.620 0.000 1.289 130 G CA -0.336 43.976 45.100 -1.313 0.000 0.947 130 G HN 0.509 nan 8.290 nan 0.000 0.517 131 L N 1.395 122.424 121.223 -0.323 0.000 3.154 131 L HA 0.387 4.727 4.340 -0.000 0.000 0.266 131 L C 1.394 178.218 176.870 -0.077 0.000 1.300 131 L CA 0.234 55.015 54.840 -0.097 0.000 1.028 131 L CB 0.282 42.375 42.059 0.057 0.000 1.412 131 L HN 0.760 nan 8.230 nan 0.000 0.564 132 S N -0.968 114.678 115.700 -0.091 0.000 2.585 132 S HA 0.174 4.644 4.470 -0.000 0.000 0.273 132 S C 1.244 175.802 174.600 -0.069 0.000 1.339 132 S CA -0.505 57.650 58.200 -0.074 0.000 1.028 132 S CB 1.686 64.844 63.200 -0.071 0.000 0.906 132 S HN 0.452 nan 8.310 nan 0.000 0.528 133 R N 1.572 122.021 120.500 -0.084 0.000 2.113 133 R HA -0.209 4.131 4.340 -0.000 0.000 0.244 133 R C 2.291 178.544 176.300 -0.079 0.000 1.142 133 R CA 2.089 58.129 56.100 -0.100 0.000 0.953 133 R CB -0.434 29.791 30.300 -0.124 0.000 0.860 133 R HN 0.868 nan 8.270 nan 0.000 0.438 134 K N -0.930 119.436 120.400 -0.057 0.000 2.032 134 K HA -0.269 4.051 4.320 -0.000 0.000 0.209 134 K C 2.133 178.735 176.600 0.004 0.000 1.048 134 K CA 2.161 58.430 56.287 -0.030 0.000 0.927 134 K CB -0.293 32.194 32.500 -0.021 0.000 0.712 134 K HN 0.314 nan 8.250 nan 0.000 0.441 135 H N 0.425 119.438 119.070 -0.096 0.000 2.363 135 H HA 0.059 4.615 4.556 -0.000 0.000 0.301 135 H C 1.882 177.161 175.328 -0.081 0.000 1.074 135 H CA 1.692 57.681 56.048 -0.099 0.000 1.354 135 H CB -0.091 29.579 29.762 -0.154 0.000 1.397 135 H HN 0.183 nan 8.280 nan 0.000 0.516 136 I N -0.105 120.346 120.570 -0.198 0.000 2.151 136 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 136 I C 2.155 178.169 176.117 -0.171 0.000 1.080 136 I CA 1.541 62.717 61.300 -0.208 0.000 1.339 136 I CB -0.298 37.623 38.000 -0.132 0.000 1.039 136 I HN 0.274 nan 8.210 nan 0.000 0.409 137 I N 0.411 120.918 120.570 -0.105 0.000 2.133 137 I HA -0.271 3.899 4.170 -0.000 0.000 0.238 137 I C 2.514 178.590 176.117 -0.068 0.000 1.074 137 I CA 1.603 62.875 61.300 -0.047 0.000 1.342 137 I CB -0.426 37.573 38.000 -0.003 0.000 1.053 137 I HN 0.193 nan 8.210 nan 0.000 0.404 138 E N 0.750 120.907 120.200 -0.072 0.000 2.077 138 E HA -0.160 4.189 4.350 -0.000 0.000 0.193 138 E C 2.259 178.806 176.600 -0.088 0.000 0.989 138 E CA 1.174 57.549 56.400 -0.041 0.000 0.800 138 E CB -0.336 29.376 29.700 0.020 0.000 0.746 138 E HN 0.602 nan 8.360 nan 0.000 0.452 139 G N 1.472 110.105 108.800 -0.279 0.000 2.433 139 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 139 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 139 G C 1.522 176.328 174.900 -0.157 0.000 1.186 139 G CA 0.623 45.511 45.100 -0.353 0.000 0.779 139 G HN 0.151 nan 8.290 nan 0.000 0.543 140 L N 0.821 121.959 121.223 -0.142 0.000 2.083 140 L HA 0.081 4.421 4.340 -0.000 0.000 0.209 140 L C 2.590 179.446 176.870 -0.024 0.000 1.083 140 L CA 2.225 57.030 54.840 -0.058 0.000 0.752 140 L CB -0.577 41.455 42.059 -0.045 0.000 0.899 140 L HN 0.225 nan 8.230 nan 0.000 0.433 141 K N -0.762 119.622 120.400 -0.026 0.000 2.057 141 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 141 K C 1.962 178.566 176.600 0.007 0.000 1.049 141 K CA 1.343 57.628 56.287 -0.003 0.000 0.931 141 K CB -0.162 32.337 32.500 -0.001 0.000 0.714 141 K HN 0.442 nan 8.250 nan 0.000 0.440 142 A N 0.649 123.472 122.820 0.006 0.000 1.877 142 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 142 A C 2.223 179.826 177.584 0.031 0.000 1.186 142 A CA 2.007 54.058 52.037 0.024 0.000 0.620 142 A CB -0.667 18.355 19.000 0.037 0.000 0.822 142 A HN 0.342 nan 8.150 nan 0.000 0.443 143 S N -0.115 115.600 115.700 0.025 0.000 2.353 143 S HA -0.136 4.334 4.470 -0.000 0.000 0.222 143 S C 1.849 176.470 174.600 0.035 0.000 1.035 143 S CA 1.560 59.782 58.200 0.036 0.000 1.025 143 S CB -0.499 62.718 63.200 0.029 0.000 0.902 143 S HN 0.502 nan 8.310 nan 0.000 0.440 144 L N 1.046 122.284 121.223 0.026 0.000 2.083 144 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 144 L C 2.701 179.584 176.870 0.021 0.000 1.083 144 L CA 1.416 56.270 54.840 0.022 0.000 0.752 144 L CB -0.487 41.586 42.059 0.024 0.000 0.899 144 L HN 0.447 nan 8.230 nan 0.000 0.433 145 E N 0.342 120.556 120.200 0.024 0.000 2.047 145 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 145 E C 2.357 178.974 176.600 0.029 0.000 0.987 145 E CA 1.008 57.423 56.400 0.024 0.000 0.799 145 E CB 0.095 29.810 29.700 0.025 0.000 0.752 145 E HN 0.337 nan 8.360 nan 0.000 0.449 146 R N 0.060 120.583 120.500 0.038 0.000 2.091 146 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 146 R C 2.570 178.899 176.300 0.048 0.000 1.136 146 R CA 1.335 57.464 56.100 0.048 0.000 0.959 146 R CB -0.339 29.999 30.300 0.064 0.000 0.856 146 R HN 0.278 nan 8.270 nan 0.000 0.437 147 L N 0.754 122.004 121.223 0.044 0.000 2.275 147 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 147 L C 0.498 177.379 176.870 0.018 0.000 1.119 147 L CA 0.810 55.673 54.840 0.039 0.000 0.790 147 L CB -0.245 41.834 42.059 0.033 0.000 0.919 147 L HN 0.311 nan 8.230 nan 0.000 0.443 148 Q N -0.127 119.680 119.800 0.012 0.000 2.478 148 Q HA -0.187 4.153 4.340 -0.000 0.000 0.286 148 Q C -0.777 175.213 176.000 -0.017 0.000 1.299 148 Q CA 0.381 56.184 55.803 0.000 0.000 0.826 148 Q CB -1.822 26.916 28.738 -0.001 0.000 1.199 148 Q HN 0.442 nan 8.270 nan 0.000 0.451 149 L N -0.849 120.358 121.223 -0.027 0.000 2.354 149 L HA 0.336 4.676 4.340 -0.000 0.000 0.264 149 L C 1.449 178.292 176.870 -0.045 0.000 1.008 149 L CA -0.579 54.216 54.840 -0.075 0.000 0.819 149 L CB 1.428 43.410 42.059 -0.128 0.000 1.339 149 L HN 0.155 nan 8.230 nan 0.000 0.420 150 E N 1.399 121.571 120.200 -0.047 0.000 2.299 150 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 150 E C -0.917 175.797 176.600 0.191 0.000 0.998 150 E CA 0.610 57.064 56.400 0.090 0.000 0.851 150 E CB 0.433 30.244 29.700 0.186 0.000 0.795 150 E HN 0.540 nan 8.360 nan 0.000 0.492 151 Y N -2.267 118.044 120.300 0.019 0.000 2.641 151 Y HA 0.456 5.006 4.550 -0.000 0.000 0.333 151 Y C -0.820 175.106 175.900 0.043 0.000 1.174 151 Y CA -1.586 56.524 58.100 0.017 0.000 1.057 151 Y CB 0.755 39.216 38.460 0.001 0.000 1.322 151 Y HN -0.174 nan 8.280 nan 0.000 0.457 152 V N -1.204 118.798 119.914 0.147 0.000 2.973 152 V HA 0.461 4.581 4.120 -0.000 0.000 0.314 152 V C 0.088 176.343 176.094 0.268 0.000 1.066 152 V CA -0.360 62.017 62.300 0.128 0.000 1.021 152 V CB 1.870 33.764 31.823 0.118 0.000 1.076 152 V HN 1.006 nan 8.190 nan 0.000 0.462 153 D N 0.623 121.173 120.400 0.249 0.000 2.137 153 D HA 0.073 4.713 4.640 -0.000 0.000 0.202 153 D C 0.302 176.777 176.300 0.291 0.000 0.970 153 D CA 1.501 55.686 54.000 0.309 0.000 0.837 153 D CB 0.647 41.619 40.800 0.286 0.000 0.981 153 D HN 0.444 nan 8.370 nan 0.000 0.475 154 V N 1.458 121.484 119.914 0.187 0.000 2.638 154 V HA 0.300 4.420 4.120 -0.000 0.000 0.306 154 V C -0.278 175.806 176.094 -0.017 0.000 1.052 154 V CA -0.867 61.453 62.300 0.033 0.000 0.885 154 V CB 2.786 34.518 31.823 -0.151 0.000 0.999 154 V HN -0.180 nan 8.190 nan 0.000 0.424 155 V N 5.485 125.354 119.914 -0.074 0.000 2.435 155 V HA 0.676 4.796 4.120 -0.000 0.000 0.290 155 V C -1.168 174.855 176.094 -0.119 0.000 1.030 155 V CA -0.294 62.008 62.300 0.003 0.000 0.881 155 V CB 1.481 33.339 31.823 0.058 0.000 0.983 155 V HN 0.672 nan 8.190 nan 0.000 0.445 156 F N 4.550 124.563 119.950 0.105 0.000 2.469 156 F HA 0.722 5.249 4.527 -0.000 0.000 0.332 156 F C 0.710 176.581 175.800 0.118 0.000 1.103 156 F CA -0.527 57.527 58.000 0.091 0.000 0.979 156 F CB 1.811 40.821 39.000 0.017 0.000 1.137 156 F HN 0.623 nan 8.300 nan 0.000 0.463 157 A N 2.485 125.518 122.820 0.354 0.000 2.484 157 A HA 0.095 4.415 4.320 -0.000 0.000 0.268 157 A C 1.197 178.985 177.584 0.340 0.000 1.114 157 A CA -0.239 52.034 52.037 0.393 0.000 0.780 157 A CB -0.148 19.215 19.000 0.606 0.000 1.061 157 A HN 0.811 nan 8.150 nan 0.000 0.505 158 N N 1.622 120.456 118.700 0.223 0.000 2.396 158 N HA -0.060 4.680 4.740 -0.000 0.000 0.180 158 N C 0.467 175.942 175.510 -0.058 0.000 1.028 158 N CA 1.032 54.099 53.050 0.028 0.000 0.893 158 N CB -0.088 38.346 38.487 -0.089 0.000 0.967 158 N HN 0.880 nan 8.380 nan 0.000 0.440 159 R N -2.238 118.243 120.500 -0.032 0.000 2.741 159 R HA 0.490 4.830 4.340 -0.000 0.000 0.274 159 R C -3.089 173.285 176.300 0.123 0.000 1.029 159 R CA -1.403 54.682 56.100 -0.024 0.000 0.880 159 R CB 0.357 30.394 30.300 -0.439 0.000 1.264 159 R HN -0.208 nan 8.270 nan 0.000 0.465 160 P HA 0.162 nan 4.420 nan 0.000 0.276 160 P C -1.166 176.055 177.300 -0.131 0.000 1.244 160 P CA -0.106 62.677 63.100 -0.528 0.000 0.801 160 P CB 0.516 31.762 31.700 -0.757 0.000 1.006 161 D N 1.127 121.465 120.400 -0.104 0.000 2.454 161 D HA 0.268 4.908 4.640 -0.000 0.000 0.247 161 D C -1.899 174.371 176.300 -0.050 0.000 1.129 161 D CA -2.258 51.782 54.000 0.068 0.000 0.877 161 D CB 0.804 41.669 40.800 0.108 0.000 1.082 161 D HN 0.032 nan 8.370 nan 0.000 0.537 162 P HA 0.062 nan 4.420 nan 0.000 0.226 162 P C 0.279 177.562 177.300 -0.028 0.000 1.153 162 P CA 0.681 63.755 63.100 -0.044 0.000 0.777 162 P CB 0.260 31.945 31.700 -0.025 0.000 0.794 163 N N -1.488 117.201 118.700 -0.017 0.000 2.268 163 N HA 0.077 4.817 4.740 -0.000 0.000 0.204 163 N C -0.538 174.950 175.510 -0.038 0.000 1.124 163 N CA 0.168 53.204 53.050 -0.024 0.000 0.838 163 N CB 0.300 38.775 38.487 -0.020 0.000 0.994 163 N HN -0.012 nan 8.380 nan 0.000 0.489 164 T N 1.318 115.847 114.554 -0.041 0.000 2.928 164 T HA 0.313 4.663 4.350 -0.000 0.000 0.296 164 T C -2.701 171.979 174.700 -0.033 0.000 1.000 164 T CA -1.235 60.839 62.100 -0.044 0.000 0.989 164 T CB 2.323 71.160 68.868 -0.052 0.000 1.005 164 T HN -0.176 nan 8.240 nan 0.000 0.442 165 P HA 0.210 nan 4.420 nan 0.000 0.269 165 P C 0.993 178.297 177.300 0.006 0.000 1.209 165 P CA -0.551 62.543 63.100 -0.010 0.000 0.776 165 P CB 0.514 32.207 31.700 -0.012 0.000 0.876 166 M N 2.277 121.899 119.600 0.037 0.000 2.106 166 M HA -0.225 4.255 4.480 -0.000 0.000 0.259 166 M C 1.822 178.174 176.300 0.086 0.000 1.068 166 M CA 1.863 57.218 55.300 0.092 0.000 1.100 166 M CB -0.903 31.777 32.600 0.133 0.000 1.351 166 M HN 0.525 nan 8.290 nan 0.000 0.404 167 E N -0.547 119.692 120.200 0.065 0.000 2.058 167 E HA -0.299 4.051 4.350 -0.000 0.000 0.194 167 E C 1.982 178.535 176.600 -0.079 0.000 0.997 167 E CA 1.799 58.204 56.400 0.009 0.000 0.801 167 E CB -0.269 29.402 29.700 -0.049 0.000 0.746 167 E HN 0.744 nan 8.360 nan 0.000 0.450 168 E N -0.589 119.565 120.200 -0.077 0.000 2.077 168 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 168 E C 1.927 178.465 176.600 -0.105 0.000 0.989 168 E CA 1.770 58.109 56.400 -0.102 0.000 0.800 168 E CB 0.018 29.667 29.700 -0.085 0.000 0.746 168 E HN 0.194 nan 8.360 nan 0.000 0.452 169 T N 0.395 114.909 114.554 -0.067 0.000 2.674 169 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 169 T C 1.935 176.492 174.700 -0.239 0.000 1.039 169 T CA 1.421 63.466 62.100 -0.091 0.000 1.150 169 T CB -0.240 68.658 68.868 0.049 0.000 0.864 169 T HN 0.031 nan 8.240 nan 0.000 0.427 170 V N 1.534 121.349 119.914 -0.166 0.000 2.332 170 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 170 V C 2.642 178.589 176.094 -0.245 0.000 1.055 170 V CA 1.656 63.810 62.300 -0.243 0.000 1.038 170 V CB -0.603 31.253 31.823 0.055 0.000 0.651 170 V HN 0.383 nan 8.190 nan 0.000 0.450 171 R N -0.074 120.329 120.500 -0.162 0.000 2.091 171 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 171 R C 2.427 178.640 176.300 -0.145 0.000 1.136 171 R CA 1.582 57.594 56.100 -0.146 0.000 0.959 171 R CB -0.580 29.624 30.300 -0.161 0.000 0.856 171 R HN 0.558 nan 8.270 nan 0.000 0.437 172 A N 0.828 123.541 122.820 -0.179 0.000 1.898 172 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 172 A C 2.144 179.624 177.584 -0.174 0.000 1.181 172 A CA 1.124 53.077 52.037 -0.139 0.000 0.620 172 A CB -0.248 18.663 19.000 -0.148 0.000 0.819 172 A HN 0.096 nan 8.150 nan 0.000 0.442 173 M N -0.321 119.045 119.600 -0.389 0.000 2.086 173 M HA -0.108 4.372 4.480 -0.000 0.000 0.261 173 M C 2.217 178.301 176.300 -0.360 0.000 1.067 173 M CA 2.117 57.081 55.300 -0.560 0.000 1.116 173 M CB -2.066 29.659 32.600 -1.458 0.000 1.348 173 M HN 0.421 nan 8.290 nan 0.000 0.407 174 T N -0.923 113.450 114.554 -0.300 0.000 2.759 174 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 174 T C 1.718 176.377 174.700 -0.069 0.000 1.042 174 T CA 1.923 63.951 62.100 -0.119 0.000 1.140 174 T CB -0.514 68.318 68.868 -0.060 0.000 0.864 174 T HN 0.480 nan 8.240 nan 0.000 0.455 175 H N 1.414 120.399 119.070 -0.142 0.000 2.321 175 H HA -0.059 4.497 4.556 -0.000 0.000 0.300 175 H C 2.169 177.439 175.328 -0.096 0.000 1.087 175 H CA 1.990 57.972 56.048 -0.109 0.000 1.319 175 H CB -0.445 29.251 29.762 -0.110 0.000 1.379 175 H HN 0.241 nan 8.280 nan 0.000 0.501 176 V N -1.131 118.673 119.914 -0.183 0.000 2.515 176 V HA -0.107 4.013 4.120 -0.000 0.000 0.250 176 V C 2.392 178.379 176.094 -0.177 0.000 1.058 176 V CA 1.729 63.905 62.300 -0.208 0.000 1.064 176 V CB -0.796 30.973 31.823 -0.090 0.000 0.675 176 V HN 0.424 nan 8.190 nan 0.000 0.461 177 I N 1.230 121.715 120.570 -0.142 0.000 2.252 177 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 177 I C 2.584 178.605 176.117 -0.160 0.000 1.102 177 I CA 1.775 62.999 61.300 -0.127 0.000 1.385 177 I CB -0.621 37.329 38.000 -0.085 0.000 1.064 177 I HN 0.315 nan 8.210 nan 0.000 0.414 178 N N 0.412 119.009 118.700 -0.172 0.000 2.244 178 N HA -0.147 4.593 4.740 -0.000 0.000 0.183 178 N C 1.678 177.069 175.510 -0.199 0.000 1.016 178 N CA 0.909 53.860 53.050 -0.164 0.000 0.866 178 N CB -0.216 38.193 38.487 -0.131 0.000 0.980 178 N HN 0.365 nan 8.380 nan 0.000 0.430 179 Q N 0.091 119.718 119.800 -0.288 0.000 2.515 179 Q HA 0.077 4.417 4.340 -0.000 0.000 0.212 179 Q C 0.562 176.465 176.000 -0.161 0.000 0.970 179 Q CA 0.234 55.886 55.803 -0.251 0.000 0.941 179 Q CB -0.353 28.179 28.738 -0.344 0.000 0.998 179 Q HN 0.406 nan 8.270 nan 0.000 0.518 180 G N 1.393 110.095 108.800 -0.163 0.000 2.323 180 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.292 180 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.292 180 G C 0.572 175.426 174.900 -0.076 0.000 1.040 180 G CA 0.834 45.838 45.100 -0.160 0.000 0.942 180 G HN 0.376 nan 8.290 nan 0.000 0.506 181 M N -0.693 118.879 119.600 -0.046 0.000 2.461 181 M HA 0.463 4.943 4.480 -0.000 0.000 0.255 181 M C 1.178 177.536 176.300 0.096 0.000 1.137 181 M CA 1.285 56.611 55.300 0.043 0.000 1.086 181 M CB 0.626 33.221 32.600 -0.009 0.000 1.356 181 M HN 0.689 nan 8.290 nan 0.000 0.487 182 A N -0.492 122.348 122.820 0.033 0.000 2.556 182 A HA 0.645 4.965 4.320 -0.000 0.000 0.294 182 A C 0.168 177.728 177.584 -0.040 0.000 1.091 182 A CA -0.682 51.394 52.037 0.066 0.000 0.704 182 A CB 1.272 20.305 19.000 0.054 0.000 1.300 182 A HN 0.042 nan 8.150 nan 0.000 0.406 183 M N -0.420 119.163 119.600 -0.028 0.000 2.325 183 M HA 0.209 4.689 4.480 -0.000 0.000 0.265 183 M C -0.432 175.533 176.300 -0.558 0.000 1.094 183 M CA 1.651 56.757 55.300 -0.323 0.000 1.161 183 M CB -0.932 31.539 32.600 -0.215 0.000 1.358 183 M HN 0.696 nan 8.290 nan 0.000 0.446 184 Y N -1.566 118.747 120.300 0.022 0.000 2.689 184 Y HA 0.485 5.035 4.550 -0.000 0.000 0.333 184 Y C -0.646 175.273 175.900 0.033 0.000 1.190 184 Y CA -1.942 56.167 58.100 0.016 0.000 1.063 184 Y CB 0.775 39.198 38.460 -0.061 0.000 1.294 184 Y HN 0.245 nan 8.280 nan 0.000 0.466 185 W N 0.177 121.451 121.300 -0.043 0.000 2.962 185 W HA 0.899 5.559 4.660 -0.000 0.000 0.341 185 W C -1.256 175.039 176.519 -0.373 0.000 1.155 185 W CA -1.433 55.770 57.345 -0.236 0.000 1.165 185 W CB 1.599 30.967 29.460 -0.153 0.000 1.435 185 W HN 0.807 nan 8.180 nan 0.000 0.546 186 G N 0.813 109.228 108.800 -0.642 0.000 2.694 186 G HA2 0.610 4.570 3.960 -0.000 0.000 0.290 186 G HA3 0.610 4.570 3.960 -0.000 0.000 0.290 186 G C -1.234 173.447 174.900 -0.366 0.000 1.386 186 G CA -0.716 43.913 45.100 -0.786 0.000 0.872 186 G HN 0.677 nan 8.290 nan 0.000 0.475 187 T N -2.221 112.105 114.554 -0.380 0.000 2.945 187 T HA 0.739 5.089 4.350 -0.000 0.000 0.286 187 T C -0.275 174.341 174.700 -0.141 0.000 1.025 187 T CA -0.790 60.925 62.100 -0.641 0.000 1.039 187 T CB 1.865 69.941 68.868 -1.320 0.000 1.068 187 T HN 0.923 nan 8.240 nan 0.000 0.497 188 S N 0.702 116.347 115.700 -0.093 0.000 2.677 188 S HA 0.472 4.942 4.470 -0.000 0.000 0.283 188 S C -0.047 174.742 174.600 0.315 0.000 1.159 188 S CA -0.792 57.477 58.200 0.116 0.000 1.001 188 S CB 0.260 63.478 63.200 0.030 0.000 1.032 188 S HN 0.905 nan 8.310 nan 0.000 0.487 189 R N 0.969 121.668 120.500 0.332 0.000 3.872 189 R HA -0.141 4.199 4.340 -0.000 0.000 0.341 189 R C -1.205 175.341 176.300 0.409 0.000 1.172 189 R CA 1.034 57.340 56.100 0.343 0.000 0.901 189 R CB -1.923 28.548 30.300 0.285 0.000 1.422 189 R HN 0.522 nan 8.270 nan 0.000 0.523 190 W N 1.420 122.771 121.300 0.086 0.000 2.303 190 W HA 0.408 5.068 4.660 -0.000 0.000 0.334 190 W C 1.224 177.777 176.519 0.056 0.000 1.197 190 W CA -0.583 56.806 57.345 0.074 0.000 1.262 190 W CB 0.488 30.002 29.460 0.090 0.000 1.153 190 W HN 0.079 nan 8.180 nan 0.000 0.596 191 S N -0.079 115.774 115.700 0.255 0.000 2.645 191 S HA 0.208 4.678 4.470 -0.000 0.000 0.266 191 S C 1.028 175.732 174.600 0.174 0.000 1.258 191 S CA -0.247 58.049 58.200 0.161 0.000 0.990 191 S CB 1.128 64.386 63.200 0.097 0.000 0.967 191 S HN 0.368 nan 8.310 nan 0.000 0.556 192 S N 0.444 116.211 115.700 0.111 0.000 2.359 192 S HA -0.161 4.309 4.470 -0.000 0.000 0.224 192 S C 1.861 176.531 174.600 0.116 0.000 1.035 192 S CA 1.663 59.919 58.200 0.093 0.000 1.018 192 S CB -0.644 62.590 63.200 0.056 0.000 0.876 192 S HN 0.694 nan 8.310 nan 0.000 0.448 193 M N 1.021 120.682 119.600 0.103 0.000 2.108 193 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 193 M C 2.102 178.488 176.300 0.144 0.000 1.066 193 M CA 1.606 56.968 55.300 0.102 0.000 1.107 193 M CB -0.277 32.366 32.600 0.072 0.000 1.356 193 M HN 0.323 nan 8.290 nan 0.000 0.406 194 E N 0.088 120.388 120.200 0.167 0.000 2.077 194 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 194 E C 1.780 178.677 176.600 0.496 0.000 0.989 194 E CA 1.553 58.094 56.400 0.235 0.000 0.800 194 E CB -0.126 29.657 29.700 0.139 0.000 0.746 194 E HN 0.565 nan 8.360 nan 0.000 0.452 195 I N -0.015 120.814 120.570 0.431 0.000 2.233 195 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 195 I C 2.391 178.658 176.117 0.250 0.000 1.093 195 I CA 0.576 62.066 61.300 0.317 0.000 1.380 195 I CB -0.117 37.964 38.000 0.135 0.000 1.067 195 I HN 0.179 nan 8.210 nan 0.000 0.413 196 M N 0.869 120.588 119.600 0.198 0.000 2.106 196 M HA -0.261 4.219 4.480 -0.000 0.000 0.259 196 M C 2.180 178.647 176.300 0.279 0.000 1.068 196 M CA 1.825 57.250 55.300 0.207 0.000 1.100 196 M CB -0.604 32.078 32.600 0.136 0.000 1.351 196 M HN 0.167 nan 8.290 nan 0.000 0.404 197 E N -0.846 119.499 120.200 0.241 0.000 2.077 197 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 197 E C 1.864 178.623 176.600 0.266 0.000 0.989 197 E CA 1.334 57.864 56.400 0.216 0.000 0.800 197 E CB -0.138 29.666 29.700 0.174 0.000 0.746 197 E HN 0.579 nan 8.360 nan 0.000 0.452 198 A N 0.701 123.750 122.820 0.382 0.000 1.883 198 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 198 A C 2.083 179.875 177.584 0.348 0.000 1.186 198 A CA 1.719 54.030 52.037 0.456 0.000 0.624 198 A CB -1.117 18.278 19.000 0.658 0.000 0.822 198 A HN 0.588 nan 8.150 nan 0.000 0.444 199 Y N 0.979 121.386 120.300 0.179 0.000 2.097 199 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 199 Y C 2.837 178.799 175.900 0.102 0.000 1.152 199 Y CA 2.215 60.379 58.100 0.107 0.000 1.136 199 Y CB -0.760 37.723 38.460 0.039 0.000 0.975 199 Y HN 0.307 nan 8.280 nan 0.000 0.498 200 S N -0.578 115.069 115.700 -0.088 0.000 2.370 200 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 200 S C 2.050 176.554 174.600 -0.162 0.000 1.033 200 S CA 1.765 59.848 58.200 -0.195 0.000 1.011 200 S CB -0.971 62.261 63.200 0.052 0.000 0.852 200 S HN 0.362 nan 8.310 nan 0.000 0.457 201 V N 2.064 121.975 119.914 -0.005 0.000 2.343 201 V HA -0.113 4.007 4.120 -0.000 0.000 0.247 201 V C 2.923 179.069 176.094 0.086 0.000 1.051 201 V CA 1.711 64.055 62.300 0.073 0.000 1.036 201 V CB -1.406 30.544 31.823 0.211 0.000 0.654 201 V HN 0.644 nan 8.190 nan 0.000 0.451 202 A N -0.079 122.779 122.820 0.062 0.000 1.883 202 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 202 A C 2.321 179.874 177.584 -0.051 0.000 1.186 202 A CA 1.643 53.718 52.037 0.063 0.000 0.624 202 A CB -0.467 18.592 19.000 0.099 0.000 0.822 202 A HN 0.397 nan 8.150 nan 0.000 0.444 203 R N -0.766 119.595 120.500 -0.233 0.000 2.092 203 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 203 R C 2.233 178.418 176.300 -0.192 0.000 1.119 203 R CA 1.207 57.163 56.100 -0.239 0.000 0.970 203 R CB -0.801 29.266 30.300 -0.388 0.000 0.864 203 R HN 0.596 nan 8.270 nan 0.000 0.440 204 Q N -0.037 119.608 119.800 -0.257 0.000 2.061 204 Q HA -0.056 4.284 4.340 -0.000 0.000 0.204 204 Q C 1.211 176.934 176.000 -0.462 0.000 0.984 204 Q CA 1.605 57.150 55.803 -0.429 0.000 0.846 204 Q CB -0.080 28.251 28.738 -0.679 0.000 0.902 204 Q HN 0.342 nan 8.270 nan 0.000 0.421 205 F N -0.284 119.644 119.950 -0.037 0.000 2.639 205 F HA 0.219 4.746 4.527 -0.000 0.000 0.302 205 F C 0.546 176.331 175.800 -0.024 0.000 1.097 205 F CA -0.395 57.590 58.000 -0.026 0.000 1.294 205 F CB 0.231 39.218 39.000 -0.021 0.000 1.027 205 F HN 0.031 nan 8.300 nan 0.000 0.550 206 N N 1.970 120.722 118.700 0.086 0.000 2.727 206 N HA -0.197 4.543 4.740 -0.000 0.000 0.251 206 N C -0.850 174.704 175.510 0.074 0.000 1.040 206 N CA 0.506 53.590 53.050 0.056 0.000 0.712 206 N CB -1.199 37.315 38.487 0.045 0.000 0.912 206 N HN 0.335 nan 8.380 nan 0.000 0.545 207 L N -0.407 120.870 121.223 0.090 0.000 2.391 207 L HA 0.605 4.945 4.340 -0.000 0.000 0.266 207 L C 0.936 177.869 176.870 0.105 0.000 1.035 207 L CA -1.217 53.678 54.840 0.090 0.000 0.877 207 L CB 0.572 42.695 42.059 0.105 0.000 1.504 207 L HN -0.028 nan 8.230 nan 0.000 0.503 208 I N 1.454 122.114 120.570 0.149 0.000 2.304 208 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 208 I C -2.203 174.145 176.117 0.385 0.000 1.018 208 I CA -1.678 59.752 61.300 0.216 0.000 1.260 208 I CB 1.241 39.369 38.000 0.213 0.000 1.390 208 I HN 0.206 nan 8.210 nan 0.000 0.475 209 P HA 0.187 nan 4.420 nan 0.000 0.272 209 P C -2.517 174.759 177.300 -0.040 0.000 1.240 209 P CA -1.199 62.040 63.100 0.232 0.000 0.791 209 P CB -0.130 31.711 31.700 0.235 0.000 0.978 210 P HA 0.190 nan 4.420 nan 0.000 0.277 210 P C 0.246 177.201 177.300 -0.575 0.000 1.240 210 P CA -0.126 62.242 63.100 -1.219 0.000 0.798 210 P CB 0.654 31.332 31.700 -1.702 0.000 0.979 211 I N -1.492 118.771 120.570 -0.511 0.000 3.968 211 I HA 0.374 4.544 4.170 -0.000 0.000 0.328 211 I C 0.397 176.361 176.117 -0.255 0.000 1.290 211 I CA -0.072 61.045 61.300 -0.304 0.000 1.163 211 I CB 0.224 38.066 38.000 -0.264 0.000 1.024 211 I HN 0.165 nan 8.210 nan 0.000 0.413 212 C N 1.193 120.321 119.300 -0.287 0.000 3.090 212 C HA 0.615 5.075 4.460 -0.000 0.000 0.347 212 C C -1.377 173.579 174.990 -0.056 0.000 1.147 212 C CA -0.411 58.539 59.018 -0.112 0.000 1.305 212 C CB 1.583 29.323 27.740 0.000 0.000 1.692 212 C HN 0.516 nan 8.230 nan 0.000 0.506 213 E N 3.084 123.283 120.200 -0.001 0.000 2.176 213 E HA 0.408 4.758 4.350 -0.000 0.000 0.267 213 E C -0.939 175.697 176.600 0.060 0.000 0.893 213 E CA 0.048 56.456 56.400 0.012 0.000 0.761 213 E CB 1.331 31.012 29.700 -0.033 0.000 1.133 213 E HN 0.688 nan 8.360 nan 0.000 0.409 214 Q N 3.223 123.056 119.800 0.056 0.000 2.441 214 Q HA 0.546 4.886 4.340 -0.000 0.000 0.234 214 Q C -1.190 175.008 176.000 0.330 0.000 1.078 214 Q CA -0.506 55.322 55.803 0.043 0.000 0.907 214 Q CB 0.890 29.414 28.738 -0.358 0.000 1.269 214 Q HN 0.651 nan 8.270 nan 0.000 0.502 215 A N 3.301 126.206 122.820 0.140 0.000 2.337 215 A HA 0.378 4.698 4.320 -0.000 0.000 0.331 215 A C -0.600 176.528 177.584 -0.761 0.000 1.137 215 A CA -0.672 51.325 52.037 -0.066 0.000 0.807 215 A CB 1.181 20.121 19.000 -0.100 0.000 1.250 215 A HN 0.726 nan 8.150 nan 0.000 0.468 216 E N 0.123 119.622 120.200 -1.169 0.000 2.360 216 E HA 0.317 4.667 4.350 -0.000 0.000 0.269 216 E C -1.880 174.402 176.600 -0.530 0.000 1.022 216 E CA 0.145 55.666 56.400 -1.465 0.000 0.887 216 E CB 0.506 29.349 29.700 -1.428 0.000 0.990 216 E HN 0.516 nan 8.360 nan 0.000 0.426 217 Y N 4.289 124.283 120.300 -0.510 0.000 2.323 217 Y HA 0.240 4.790 4.550 -0.000 0.000 0.322 217 Y C -1.401 174.440 175.900 -0.099 0.000 1.133 217 Y CA -0.559 57.361 58.100 -0.299 0.000 1.093 217 Y CB 0.686 39.024 38.460 -0.204 0.000 1.203 217 Y HN 0.736 nan 8.280 nan 0.000 0.427 218 H N 1.779 120.687 119.070 -0.271 0.000 2.918 218 H HA 0.430 4.986 4.556 -0.000 0.000 0.303 218 H C 0.124 175.229 175.328 -0.371 0.000 1.380 218 H CA -1.073 54.802 56.048 -0.287 0.000 1.134 218 H CB 0.758 30.437 29.762 -0.138 0.000 1.842 218 H HN 0.460 nan 8.280 nan 0.000 0.533 219 M N -0.431 118.877 119.600 -0.488 0.000 2.346 219 M HA -0.012 4.468 4.480 -0.000 0.000 0.263 219 M C 0.149 176.036 176.300 -0.688 0.000 1.064 219 M CA 1.963 56.636 55.300 -1.044 0.000 1.083 219 M CB -0.251 31.483 32.600 -1.443 0.000 1.399 219 M HN 0.492 nan 8.290 nan 0.000 0.435 220 F N -1.627 118.389 119.950 0.111 0.000 2.639 220 F HA 0.249 4.776 4.527 -0.000 0.000 0.302 220 F C 0.503 176.298 175.800 -0.008 0.000 1.097 220 F CA -0.541 57.522 58.000 0.104 0.000 1.294 220 F CB 0.503 39.603 39.000 0.165 0.000 1.027 220 F HN -0.021 nan 8.300 nan 0.000 0.550 221 Q N 0.775 120.451 119.800 -0.207 0.000 2.961 221 Q HA 0.357 4.697 4.340 -0.000 0.000 0.223 221 Q C -0.029 175.906 176.000 -0.109 0.000 0.859 221 Q CA -0.064 55.567 55.803 -0.286 0.000 0.771 221 Q CB 0.733 29.071 28.738 -0.666 0.000 1.389 221 Q HN 0.309 nan 8.270 nan 0.000 0.460 222 R N 1.140 121.677 120.500 0.061 0.000 2.444 222 R HA 0.169 4.509 4.340 -0.000 0.000 0.201 222 R C 1.179 177.555 176.300 0.127 0.000 0.861 222 R CA -0.279 55.971 56.100 0.249 0.000 1.034 222 R CB 0.237 30.696 30.300 0.265 0.000 1.347 222 R HN 0.353 nan 8.270 nan 0.000 0.659 223 E N 2.354 122.589 120.200 0.058 0.000 2.119 223 E HA -0.319 4.031 4.350 -0.000 0.000 0.221 223 E C 1.619 178.216 176.600 -0.005 0.000 1.062 223 E CA 1.868 58.283 56.400 0.024 0.000 0.894 223 E CB -0.002 29.712 29.700 0.023 0.000 0.785 223 E HN 0.176 nan 8.360 nan 0.000 0.472 224 K N -0.095 120.291 120.400 -0.023 0.000 2.001 224 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 224 K C 2.247 178.779 176.600 -0.114 0.000 1.048 224 K CA 1.541 57.799 56.287 -0.049 0.000 0.932 224 K CB -0.072 32.402 32.500 -0.043 0.000 0.715 224 K HN 0.032 nan 8.250 nan 0.000 0.437 225 V N 1.505 121.297 119.914 -0.203 0.000 2.626 225 V HA -0.158 3.962 4.120 -0.000 0.000 0.252 225 V C 1.809 177.677 176.094 -0.377 0.000 1.067 225 V CA 1.715 63.775 62.300 -0.400 0.000 1.081 225 V CB -0.318 30.997 31.823 -0.847 0.000 0.686 225 V HN 0.361 nan 8.190 nan 0.000 0.468 226 E N -0.700 119.359 120.200 -0.236 0.000 2.276 226 E HA -0.019 4.331 4.350 -0.000 0.000 0.193 226 E C 2.029 178.574 176.600 -0.090 0.000 0.983 226 E CA 0.688 56.992 56.400 -0.160 0.000 0.861 226 E CB 0.470 30.141 29.700 -0.047 0.000 0.817 226 E HN 0.466 nan 8.360 nan 0.000 0.485 227 V N 0.709 120.588 119.914 -0.059 0.000 2.602 227 V HA -0.106 4.014 4.120 -0.000 0.000 0.235 227 V C 1.953 178.033 176.094 -0.024 0.000 1.087 227 V CA 0.982 63.268 62.300 -0.022 0.000 1.117 227 V CB -0.215 31.612 31.823 0.007 0.000 0.820 227 V HN 0.080 nan 8.190 nan 0.000 0.490 228 Q N -0.088 119.695 119.800 -0.029 0.000 2.137 228 Q HA 0.062 4.402 4.340 -0.000 0.000 0.198 228 Q C 2.230 178.212 176.000 -0.029 0.000 0.960 228 Q CA 1.157 56.951 55.803 -0.015 0.000 0.847 228 Q CB -0.027 28.710 28.738 -0.002 0.000 0.915 228 Q HN 0.494 nan 8.270 nan 0.000 0.448 229 L N 0.514 121.696 121.223 -0.068 0.000 2.109 229 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 229 L C -0.688 176.138 176.870 -0.073 0.000 1.086 229 L CA 0.766 55.558 54.840 -0.081 0.000 0.760 229 L CB -1.292 40.688 42.059 -0.132 0.000 0.910 229 L HN 0.138 nan 8.230 nan 0.000 0.437 230 P HA -0.188 nan 4.420 nan 0.000 0.218 230 P C 1.394 178.708 177.300 0.024 0.000 1.149 230 P CA 1.190 64.235 63.100 -0.091 0.000 0.817 230 P CB 0.047 31.709 31.700 -0.063 0.000 0.785 231 E N -0.115 120.115 120.200 0.050 0.000 2.072 231 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 231 E C 1.893 178.510 176.600 0.029 0.000 0.985 231 E CA 0.947 57.394 56.400 0.077 0.000 0.801 231 E CB -0.456 29.270 29.700 0.044 0.000 0.750 231 E HN 0.206 nan 8.360 nan 0.000 0.452 232 L N 0.158 121.374 121.223 -0.012 0.000 2.141 232 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 232 L C 2.468 179.281 176.870 -0.095 0.000 1.094 232 L CA 0.792 55.594 54.840 -0.063 0.000 0.763 232 L CB -0.401 41.622 42.059 -0.059 0.000 0.908 232 L HN 0.186 nan 8.230 nan 0.000 0.437 233 F N 0.112 119.929 119.950 -0.222 0.000 2.113 233 F HA -0.240 4.287 4.527 -0.000 0.000 0.297 233 F C 2.723 178.355 175.800 -0.280 0.000 1.103 233 F CA 1.655 59.478 58.000 -0.295 0.000 1.248 233 F CB -0.208 38.546 39.000 -0.411 0.000 0.999 233 F HN 0.124 nan 8.300 nan 0.000 0.475 234 H N 0.028 119.110 119.070 0.020 0.000 2.428 234 H HA -0.054 4.502 4.556 -0.000 0.000 0.296 234 H C 2.181 177.409 175.328 -0.167 0.000 1.062 234 H CA 1.330 57.336 56.048 -0.070 0.000 1.350 234 H CB -0.237 29.553 29.762 0.047 0.000 1.403 234 H HN 0.348 nan 8.280 nan 0.000 0.533 235 K N 0.817 121.179 120.400 -0.064 0.000 2.099 235 K HA 0.021 4.341 4.320 -0.000 0.000 0.203 235 K C 1.633 178.083 176.600 -0.251 0.000 1.047 235 K CA 1.051 57.263 56.287 -0.125 0.000 0.963 235 K CB 0.326 32.759 32.500 -0.111 0.000 0.759 235 K HN 0.314 nan 8.250 nan 0.000 0.451 236 I N -4.423 115.943 120.570 -0.339 0.000 4.102 236 I HA 0.401 4.571 4.170 -0.000 0.000 0.325 236 I C 0.493 176.388 176.117 -0.371 0.000 1.471 236 I CA 0.085 61.112 61.300 -0.455 0.000 1.133 236 I CB 1.221 38.738 38.000 -0.804 0.000 1.184 236 I HN 0.230 nan 8.210 nan 0.000 0.451 237 G N 2.048 110.582 108.800 -0.443 0.000 2.153 237 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.252 237 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.252 237 G C 0.187 174.866 174.900 -0.368 0.000 0.994 237 G CA 0.284 45.042 45.100 -0.570 0.000 0.698 237 G HN 0.334 nan 8.290 nan 0.000 0.521 238 V N 0.871 120.640 119.914 -0.243 0.000 2.521 238 V HA 0.539 4.659 4.120 -0.000 0.000 0.286 238 V C 1.345 177.461 176.094 0.035 0.000 1.034 238 V CA 0.494 62.717 62.300 -0.130 0.000 1.045 238 V CB 1.186 32.922 31.823 -0.145 0.000 0.974 238 V HN 0.688 nan 8.190 nan 0.000 0.480 239 G N 3.267 112.087 108.800 0.034 0.000 2.412 239 G HA2 0.623 4.583 3.960 -0.000 0.000 0.318 239 G HA3 0.623 4.583 3.960 -0.000 0.000 0.318 239 G C -0.316 174.567 174.900 -0.028 0.000 1.146 239 G CA -0.331 44.807 45.100 0.064 0.000 0.882 239 G HN 1.087 nan 8.290 nan 0.000 0.501 240 A N 1.930 124.698 122.820 -0.088 0.000 2.260 240 A HA 0.610 4.930 4.320 -0.000 0.000 0.308 240 A C 0.014 177.546 177.584 -0.086 0.000 1.254 240 A CA -0.481 51.491 52.037 -0.109 0.000 0.874 240 A CB 0.526 19.405 19.000 -0.201 0.000 1.153 240 A HN 0.717 nan 8.150 nan 0.000 0.527 241 M N 4.723 124.305 119.600 -0.030 0.000 2.047 241 M HA 0.325 4.805 4.480 -0.000 0.000 0.342 241 M C 0.119 176.430 176.300 0.018 0.000 1.058 241 M CA -0.265 55.029 55.300 -0.010 0.000 0.991 241 M CB 0.735 33.350 32.600 0.026 0.000 1.474 241 M HN 0.795 nan 8.290 nan 0.000 0.419 242 T N 2.724 117.284 114.554 0.011 0.000 2.922 242 T HA 0.621 4.971 4.350 -0.000 0.000 0.285 242 T C -0.559 174.229 174.700 0.147 0.000 1.005 242 T CA -0.723 61.386 62.100 0.015 0.000 1.061 242 T CB 0.921 69.802 68.868 0.021 0.000 1.007 242 T HN 0.789 nan 8.240 nan 0.000 0.502 243 W N -1.126 120.215 121.300 0.069 0.000 2.902 243 W HA 0.589 5.249 4.660 -0.000 0.000 0.346 243 W C -0.480 176.147 176.519 0.180 0.000 1.139 243 W CA -1.426 55.977 57.345 0.097 0.000 1.139 243 W CB 0.152 29.644 29.460 0.053 0.000 1.439 243 W HN 0.828 nan 8.180 nan 0.000 0.558 244 S N 1.741 117.747 115.700 0.509 0.000 3.711 244 S HA -0.156 4.314 4.470 -0.000 0.000 0.374 244 S C -1.097 173.678 174.600 0.292 0.000 0.969 244 S CA 0.723 59.186 58.200 0.439 0.000 1.198 244 S CB -1.183 62.370 63.200 0.589 0.000 0.903 244 S HN 0.518 nan 8.310 nan 0.000 0.493 245 P HA -0.040 nan 4.420 nan 0.000 0.222 245 P C 0.839 178.194 177.300 0.092 0.000 1.147 245 P CA 0.905 64.093 63.100 0.146 0.000 0.790 245 P CB 0.001 31.767 31.700 0.111 0.000 0.780 246 L N -1.093 120.177 121.223 0.078 0.000 2.791 246 L HA 0.396 4.736 4.340 -0.000 0.000 0.239 246 L C 0.735 177.585 176.870 -0.033 0.000 1.203 246 L CA -0.425 54.427 54.840 0.020 0.000 1.002 246 L CB -0.737 41.347 42.059 0.042 0.000 1.295 246 L HN -0.138 nan 8.230 nan 0.000 0.504 247 A N -0.914 121.825 122.820 -0.135 0.000 2.364 247 A HA -0.309 4.011 4.320 -0.000 0.000 0.288 247 A C 1.276 178.867 177.584 0.012 0.000 1.433 247 A CA 0.641 52.517 52.037 -0.267 0.000 0.757 247 A CB -2.067 16.467 19.000 -0.777 0.000 1.098 247 A HN 0.759 nan 8.150 nan 0.000 0.380 248 C N -3.369 116.020 119.300 0.148 0.000 4.392 248 C HA -0.018 4.442 4.460 -0.000 0.000 0.280 248 C C 2.522 177.556 174.990 0.074 0.000 1.381 248 C CA 1.453 60.553 59.018 0.136 0.000 1.871 248 C CB -1.953 25.872 27.740 0.141 0.000 1.323 248 C HN 2.938 nan 8.230 nan 0.000 0.772 249 G N -1.020 107.833 108.800 0.089 0.000 2.259 249 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 249 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 249 G C 0.577 175.596 174.900 0.198 0.000 1.001 249 G CA 0.390 45.563 45.100 0.122 0.000 0.627 249 G HN 0.569 nan 8.290 nan 0.000 0.501 250 I N 1.078 121.756 120.570 0.180 0.000 2.145 250 I HA -0.257 3.913 4.170 -0.000 0.000 0.244 250 I C 2.664 178.864 176.117 0.138 0.000 1.075 250 I CA 2.059 63.459 61.300 0.167 0.000 1.332 250 I CB -0.252 37.746 38.000 -0.003 0.000 1.033 250 I HN 0.199 nan 8.210 nan 0.000 0.410 251 V N 0.438 120.397 119.914 0.075 0.000 3.141 251 V HA -0.162 3.958 4.120 -0.000 0.000 0.265 251 V C 2.373 178.480 176.094 0.022 0.000 1.126 251 V CA 1.559 63.888 62.300 0.047 0.000 1.141 251 V CB -0.775 31.025 31.823 -0.039 0.000 0.743 251 V HN 0.597 nan 8.190 nan 0.000 0.492 252 S N 0.581 116.296 115.700 0.025 0.000 2.474 252 S HA 0.060 4.530 4.470 -0.000 0.000 0.235 252 S C 1.893 176.483 174.600 -0.017 0.000 0.997 252 S CA 1.105 59.300 58.200 -0.007 0.000 0.949 252 S CB -0.098 63.085 63.200 -0.028 0.000 0.766 252 S HN 1.125 nan 8.310 nan 0.000 0.517 253 G N 2.297 111.105 108.800 0.013 0.000 2.205 253 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.261 253 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.261 253 G C 0.797 175.676 174.900 -0.035 0.000 0.980 253 G CA 0.629 45.733 45.100 0.007 0.000 0.632 253 G HN 0.834 nan 8.290 nan 0.000 0.533 254 K N -0.390 119.937 120.400 -0.123 0.000 2.442 254 K HA 0.043 4.363 4.320 -0.000 0.000 0.199 254 K C 1.479 177.864 176.600 -0.358 0.000 1.044 254 K CA 1.513 57.639 56.287 -0.269 0.000 0.941 254 K CB -0.238 32.023 32.500 -0.399 0.000 0.759 254 K HN 0.465 nan 8.250 nan 0.000 0.472 255 Y N 0.953 121.224 120.300 -0.048 0.000 2.524 255 Y HA 0.052 4.602 4.550 -0.000 0.000 0.266 255 Y C 1.592 177.461 175.900 -0.052 0.000 1.180 255 Y CA -0.467 57.598 58.100 -0.057 0.000 1.244 255 Y CB 0.181 38.599 38.460 -0.070 0.000 1.125 255 Y HN 0.174 nan 8.280 nan 0.000 0.524 256 D N 0.309 120.740 120.400 0.053 0.000 2.126 256 D HA -0.180 4.460 4.640 -0.000 0.000 0.190 256 D C 1.447 177.757 176.300 0.017 0.000 1.001 256 D CA 1.714 55.729 54.000 0.024 0.000 0.841 256 D CB 0.188 40.986 40.800 -0.002 0.000 0.949 256 D HN 0.195 nan 8.370 nan 0.000 0.446 257 S N -0.873 114.831 115.700 0.006 0.000 2.557 257 S HA 0.481 4.951 4.470 -0.000 0.000 0.223 257 S C 0.699 175.305 174.600 0.010 0.000 0.969 257 S CA 0.264 58.464 58.200 -0.000 0.000 0.927 257 S CB 1.139 64.331 63.200 -0.014 0.000 0.806 257 S HN 0.665 nan 8.310 nan 0.000 0.489 258 G N 1.552 110.378 108.800 0.043 0.000 2.236 258 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.231 258 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.231 258 G C -1.589 173.392 174.900 0.136 0.000 1.334 258 G CA -0.975 44.160 45.100 0.058 0.000 1.137 258 G HN 0.111 nan 8.290 nan 0.000 0.482 259 I N 2.756 123.378 120.570 0.087 0.000 2.307 259 I HA 0.355 4.525 4.170 -0.000 0.000 0.287 259 I C -2.069 174.054 176.117 0.009 0.000 1.054 259 I CA -1.947 59.427 61.300 0.123 0.000 1.218 259 I CB -0.011 38.024 38.000 0.058 0.000 1.398 259 I HN 0.142 nan 8.210 nan 0.000 0.475 260 P HA 0.235 nan 4.420 nan 0.000 0.269 260 P C -2.491 174.732 177.300 -0.128 0.000 1.209 260 P CA -0.989 62.048 63.100 -0.106 0.000 0.776 260 P CB -0.195 31.406 31.700 -0.166 0.000 0.876 261 P HA 0.014 nan 4.420 nan 0.000 0.269 261 P C -0.537 176.553 177.300 -0.351 0.000 1.209 261 P CA 0.258 63.100 63.100 -0.429 0.000 0.776 261 P CB -0.084 31.259 31.700 -0.596 0.000 0.876 262 Y N -1.414 118.860 120.300 -0.044 0.000 4.798 262 Y HA -0.274 4.276 4.550 -0.000 0.000 0.237 262 Y C 0.785 176.639 175.900 -0.077 0.000 1.017 262 Y CA 0.500 58.567 58.100 -0.056 0.000 2.010 262 Y CB -2.603 35.825 38.460 -0.052 0.000 1.582 262 Y HN 0.377 nan 8.280 nan 0.000 0.621 263 S N 0.147 115.841 115.700 -0.010 0.000 2.632 263 S HA 0.428 4.898 4.470 -0.000 0.000 0.271 263 S C 1.151 175.733 174.600 -0.031 0.000 1.260 263 S CA -0.365 57.815 58.200 -0.033 0.000 1.010 263 S CB 2.192 65.345 63.200 -0.079 0.000 0.965 263 S HN 0.411 nan 8.310 nan 0.000 0.534 264 R N 0.925 121.389 120.500 -0.060 0.000 2.091 264 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 264 R C 2.268 178.433 176.300 -0.224 0.000 1.136 264 R CA 1.589 57.544 56.100 -0.242 0.000 0.959 264 R CB -1.105 28.990 30.300 -0.342 0.000 0.856 264 R HN 0.878 nan 8.270 nan 0.000 0.437 265 A N 0.226 122.987 122.820 -0.098 0.000 2.076 265 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 265 A C 2.052 179.584 177.584 -0.087 0.000 1.160 265 A CA 1.880 53.813 52.037 -0.174 0.000 0.653 265 A CB -0.511 18.329 19.000 -0.267 0.000 0.801 265 A HN 0.603 nan 8.150 nan 0.000 0.455 266 S N -1.010 114.668 115.700 -0.038 0.000 2.528 266 S HA 0.252 4.722 4.470 -0.000 0.000 0.219 266 S C 0.594 175.181 174.600 -0.022 0.000 0.985 266 S CA -0.346 57.828 58.200 -0.043 0.000 0.914 266 S CB -0.549 62.606 63.200 -0.075 0.000 0.776 266 S HN 0.367 nan 8.310 nan 0.000 0.526 267 L N 2.093 123.315 121.223 -0.001 0.000 2.452 267 L HA 0.311 4.651 4.340 -0.000 0.000 0.267 267 L C 0.862 177.837 176.870 0.174 0.000 1.188 267 L CA -0.584 54.303 54.840 0.078 0.000 0.821 267 L CB 0.347 42.428 42.059 0.037 0.000 1.102 267 L HN 0.083 nan 8.230 nan 0.000 0.470 268 K N 1.904 122.391 120.400 0.144 0.000 2.436 268 K HA 0.071 4.391 4.320 -0.000 0.000 0.282 268 K C 0.760 177.432 176.600 0.119 0.000 1.044 268 K CA 0.994 57.345 56.287 0.107 0.000 1.028 268 K CB 0.224 32.770 32.500 0.077 0.000 0.919 268 K HN 0.875 nan 8.250 nan 0.000 0.474 269 G N 4.180 113.000 108.800 0.033 0.000 2.132 269 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.234 269 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.234 269 G C -0.081 174.623 174.900 -0.327 0.000 0.989 269 G CA 0.057 45.090 45.100 -0.112 0.000 0.676 269 G HN 0.669 nan 8.290 nan 0.000 0.522 270 Y N -0.752 119.560 120.300 0.019 0.000 2.715 270 Y HA 0.364 4.914 4.550 -0.000 0.000 0.255 270 Y C 1.898 177.546 175.900 -0.420 0.000 1.139 270 Y CA 0.257 58.223 58.100 -0.223 0.000 1.151 270 Y CB 0.641 38.931 38.460 -0.283 0.000 1.201 270 Y HN 0.251 nan 8.280 nan 0.000 0.556 271 Q N 1.318 121.073 119.800 -0.074 0.000 2.152 271 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 271 Q C 2.133 178.090 176.000 -0.072 0.000 0.985 271 Q CA 2.640 58.407 55.803 -0.061 0.000 0.863 271 Q CB -0.374 28.375 28.738 0.018 0.000 0.904 271 Q HN 0.701 nan 8.270 nan 0.000 0.422 272 W N -0.208 121.101 121.300 0.015 0.000 2.325 272 W HA -0.234 4.426 4.660 -0.000 0.000 0.299 272 W C 1.373 177.912 176.519 0.033 0.000 1.215 272 W CA 0.990 58.349 57.345 0.023 0.000 1.244 272 W CB -1.129 28.349 29.460 0.030 0.000 1.140 272 W HN 0.315 nan 8.180 nan 0.000 0.523 273 L N 1.874 122.512 121.223 -0.974 0.000 2.068 273 L HA -0.010 4.330 4.340 -0.000 0.000 0.204 273 L C 2.925 179.498 176.870 -0.494 0.000 1.076 273 L CA 2.401 56.663 54.840 -0.964 0.000 0.753 273 L CB -1.040 40.176 42.059 -1.406 0.000 0.910 273 L HN -0.096 nan 8.230 nan 0.000 0.439 274 K N -0.435 119.719 120.400 -0.410 0.000 2.089 274 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 274 K C 1.691 178.176 176.600 -0.192 0.000 1.048 274 K CA 2.121 58.244 56.287 -0.273 0.000 0.926 274 K CB -0.187 32.206 32.500 -0.177 0.000 0.714 274 K HN 0.420 nan 8.250 nan 0.000 0.448 275 D N 0.424 120.746 120.400 -0.129 0.000 2.117 275 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 275 D C 1.788 178.050 176.300 -0.063 0.000 0.987 275 D CA 1.151 55.114 54.000 -0.062 0.000 0.829 275 D CB -0.036 40.766 40.800 0.003 0.000 0.961 275 D HN 0.301 nan 8.370 nan 0.000 0.460 276 K N 0.494 120.856 120.400 -0.064 0.000 2.009 276 K HA -0.101 4.219 4.320 -0.000 0.000 0.210 276 K C 2.412 178.935 176.600 -0.129 0.000 1.049 276 K CA 0.774 57.028 56.287 -0.055 0.000 0.929 276 K CB -0.288 32.209 32.500 -0.006 0.000 0.714 276 K HN 0.159 nan 8.250 nan 0.000 0.440 277 I N 1.292 121.729 120.570 -0.221 0.000 2.194 277 I HA -0.270 3.900 4.170 -0.000 0.000 0.246 277 I C 1.560 177.572 176.117 -0.176 0.000 1.093 277 I CA 1.332 62.467 61.300 -0.274 0.000 1.355 277 I CB -0.206 37.493 38.000 -0.501 0.000 1.046 277 I HN 0.107 nan 8.210 nan 0.000 0.413 278 L N 0.817 121.956 121.223 -0.140 0.000 2.851 278 L HA 0.166 4.506 4.340 -0.000 0.000 0.237 278 L C 0.757 177.585 176.870 -0.070 0.000 1.257 278 L CA -0.441 54.344 54.840 -0.091 0.000 1.061 278 L CB -0.622 41.391 42.059 -0.076 0.000 1.372 278 L HN 0.202 nan 8.230 nan 0.000 0.493 279 S N -2.607 113.049 115.700 -0.074 0.000 2.722 279 S HA 0.237 4.707 4.470 -0.000 0.000 0.292 279 S C 0.982 175.547 174.600 -0.058 0.000 1.135 279 S CA -0.705 57.462 58.200 -0.054 0.000 1.003 279 S CB 2.028 65.201 63.200 -0.044 0.000 1.067 279 S HN 0.305 nan 8.310 nan 0.000 0.546 280 E N 0.349 120.522 120.200 -0.045 0.000 2.070 280 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 280 E C 1.666 178.228 176.600 -0.064 0.000 1.004 280 E CA 1.729 58.101 56.400 -0.046 0.000 0.805 280 E CB -0.180 29.501 29.700 -0.032 0.000 0.744 280 E HN 0.770 nan 8.360 nan 0.000 0.451 281 E N -0.497 119.663 120.200 -0.067 0.000 2.107 281 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 281 E C 1.816 178.325 176.600 -0.151 0.000 0.982 281 E CA 1.284 57.627 56.400 -0.096 0.000 0.809 281 E CB -0.562 29.095 29.700 -0.072 0.000 0.756 281 E HN 0.360 nan 8.360 nan 0.000 0.459 282 G N -0.032 108.687 108.800 -0.134 0.000 2.418 282 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 282 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 282 G C 1.772 176.571 174.900 -0.170 0.000 1.158 282 G CA 0.849 45.848 45.100 -0.168 0.000 0.771 282 G HN 0.145 nan 8.290 nan 0.000 0.545 283 R N -0.207 120.219 120.500 -0.123 0.000 2.090 283 R HA 0.201 4.541 4.340 -0.000 0.000 0.228 283 R C 2.586 178.821 176.300 -0.108 0.000 1.110 283 R CA 0.810 56.851 56.100 -0.098 0.000 0.973 283 R CB -0.452 29.807 30.300 -0.068 0.000 0.869 283 R HN 0.284 nan 8.270 nan 0.000 0.440 284 R N 0.291 120.720 120.500 -0.118 0.000 2.117 284 R HA -0.228 4.112 4.340 -0.000 0.000 0.243 284 R C 1.973 178.174 176.300 -0.165 0.000 1.143 284 R CA 2.032 58.062 56.100 -0.117 0.000 0.968 284 R CB -0.043 30.191 30.300 -0.110 0.000 0.863 284 R HN 0.366 nan 8.270 nan 0.000 0.444 285 Q N -0.552 119.071 119.800 -0.295 0.000 2.016 285 Q HA -0.222 4.118 4.340 -0.000 0.000 0.200 285 Q C 2.161 178.037 176.000 -0.206 0.000 0.978 285 Q CA 1.568 57.068 55.803 -0.505 0.000 0.833 285 Q CB -0.070 28.099 28.738 -0.948 0.000 0.895 285 Q HN 0.273 nan 8.270 nan 0.000 0.427 286 Q N 0.371 120.088 119.800 -0.139 0.000 2.181 286 Q HA -0.163 4.177 4.340 -0.000 0.000 0.205 286 Q C 1.851 177.842 176.000 -0.015 0.000 0.980 286 Q CA 1.564 57.343 55.803 -0.039 0.000 0.862 286 Q CB -0.237 28.485 28.738 -0.028 0.000 0.905 286 Q HN 0.420 nan 8.270 nan 0.000 0.429 287 A N 0.245 123.045 122.820 -0.034 0.000 1.902 287 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 287 A C 1.934 179.518 177.584 0.000 0.000 1.181 287 A CA 1.753 53.779 52.037 -0.019 0.000 0.623 287 A CB -0.391 18.592 19.000 -0.028 0.000 0.818 287 A HN 0.299 nan 8.150 nan 0.000 0.443 288 K N -0.549 119.861 120.400 0.018 0.000 2.211 288 K HA 0.065 4.385 4.320 -0.000 0.000 0.203 288 K C 1.751 178.394 176.600 0.071 0.000 1.050 288 K CA 0.826 57.151 56.287 0.063 0.000 0.945 288 K CB -0.274 32.314 32.500 0.146 0.000 0.732 288 K HN 0.490 nan 8.250 nan 0.000 0.451 289 L N 0.835 122.112 121.223 0.089 0.000 2.046 289 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 289 L C 2.211 179.086 176.870 0.009 0.000 1.077 289 L CA 1.121 55.995 54.840 0.056 0.000 0.747 289 L CB -0.345 41.755 42.059 0.069 0.000 0.896 289 L HN 0.082 nan 8.230 nan 0.000 0.432 290 K N 0.295 120.699 120.400 0.007 0.000 2.063 290 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 290 K C 1.912 178.505 176.600 -0.011 0.000 1.048 290 K CA 1.478 57.762 56.287 -0.005 0.000 0.928 290 K CB -0.269 32.228 32.500 -0.006 0.000 0.713 290 K HN 0.475 nan 8.250 nan 0.000 0.442 291 E N 0.745 120.937 120.200 -0.012 0.000 2.051 291 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 291 E C 2.231 178.812 176.600 -0.032 0.000 0.991 291 E CA 0.774 57.162 56.400 -0.020 0.000 0.799 291 E CB -0.158 29.530 29.700 -0.020 0.000 0.748 291 E HN 0.185 nan 8.360 nan 0.000 0.449 292 L N 0.955 122.152 121.223 -0.044 0.000 2.127 292 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 292 L C 2.688 179.526 176.870 -0.052 0.000 1.089 292 L CA 0.909 55.706 54.840 -0.070 0.000 0.757 292 L CB -0.315 41.676 42.059 -0.113 0.000 0.899 292 L HN 0.135 nan 8.230 nan 0.000 0.434 293 Q N 0.443 120.221 119.800 -0.037 0.000 2.181 293 Q HA -0.203 4.137 4.340 -0.000 0.000 0.205 293 Q C 2.154 178.141 176.000 -0.023 0.000 0.980 293 Q CA 2.010 57.796 55.803 -0.028 0.000 0.862 293 Q CB -0.244 28.482 28.738 -0.020 0.000 0.905 293 Q HN 0.457 nan 8.270 nan 0.000 0.429 294 A N 0.318 123.125 122.820 -0.021 0.000 1.865 294 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 294 A C 2.155 179.730 177.584 -0.016 0.000 1.191 294 A CA 1.660 53.687 52.037 -0.016 0.000 0.623 294 A CB -0.846 18.145 19.000 -0.014 0.000 0.826 294 A HN 0.480 nan 8.150 nan 0.000 0.444 295 I N -0.181 120.376 120.570 -0.021 0.000 2.264 295 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 295 I C 2.949 179.057 176.117 -0.014 0.000 1.111 295 I CA 1.004 62.293 61.300 -0.017 0.000 1.382 295 I CB -0.407 37.577 38.000 -0.026 0.000 1.060 295 I HN 0.388 nan 8.210 nan 0.000 0.418 296 A N 1.436 124.244 122.820 -0.021 0.000 1.858 296 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 296 A C 2.301 179.879 177.584 -0.010 0.000 1.190 296 A CA 2.004 54.031 52.037 -0.016 0.000 0.617 296 A CB -0.786 18.201 19.000 -0.022 0.000 0.827 296 A HN 0.635 nan 8.150 nan 0.000 0.443 297 E N -0.434 119.760 120.200 -0.010 0.000 2.268 297 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 297 E C 2.098 178.696 176.600 -0.004 0.000 0.995 297 E CA 1.051 57.447 56.400 -0.007 0.000 0.836 297 E CB -0.355 29.340 29.700 -0.008 0.000 0.763 297 E HN 0.628 nan 8.360 nan 0.000 0.491 298 R N 0.899 121.397 120.500 -0.004 0.000 2.090 298 R HA 0.011 4.351 4.340 -0.000 0.000 0.228 298 R C 2.198 178.499 176.300 0.002 0.000 1.110 298 R CA 0.863 56.962 56.100 -0.001 0.000 0.973 298 R CB -0.063 30.237 30.300 0.000 0.000 0.869 298 R HN 0.263 nan 8.270 nan 0.000 0.440 299 L N -0.033 121.192 121.223 0.002 0.000 2.599 299 L HA 0.198 4.538 4.340 -0.000 0.000 0.230 299 L C 0.924 177.796 176.870 0.003 0.000 1.141 299 L CA 0.445 55.288 54.840 0.005 0.000 0.877 299 L CB 0.112 42.176 42.059 0.009 0.000 1.009 299 L HN 0.472 nan 8.230 nan 0.000 0.447 300 G N 1.064 109.865 108.800 0.001 0.000 2.273 300 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.280 300 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.280 300 G C 0.107 175.007 174.900 0.000 0.000 1.047 300 G CA 0.252 45.352 45.100 0.000 0.000 0.869 300 G HN 0.526 nan 8.290 nan 0.000 0.502 301 C N -1.563 117.737 119.300 -0.000 0.000 3.154 301 C HA 0.974 5.434 4.460 -0.000 0.000 0.312 301 C C 0.911 175.898 174.990 -0.004 0.000 1.349 301 C CA -0.014 59.004 59.018 0.000 0.000 1.518 301 C CB 1.440 29.183 27.740 0.004 0.000 1.934 301 C HN 1.460 nan 8.230 nan 0.000 0.462 302 T N -0.198 114.354 114.554 -0.004 0.000 2.813 302 T HA 0.280 4.630 4.350 -0.000 0.000 0.297 302 T C 0.841 175.534 174.700 -0.012 0.000 1.036 302 T CA 0.068 62.163 62.100 -0.008 0.000 1.044 302 T CB 0.578 69.442 68.868 -0.007 0.000 0.993 302 T HN 1.136 nan 8.240 nan 0.000 0.535 303 L N 2.185 123.397 121.223 -0.019 0.000 1.994 303 L HA 0.174 4.514 4.340 -0.000 0.000 0.208 303 L C -0.828 176.026 176.870 -0.028 0.000 1.071 303 L CA 1.662 56.484 54.840 -0.029 0.000 0.745 303 L CB -1.761 40.279 42.059 -0.033 0.000 0.892 303 L HN 0.550 nan 8.230 nan 0.000 0.431 304 P HA -0.222 nan 4.420 nan 0.000 0.216 304 P C 1.528 178.830 177.300 0.002 0.000 1.153 304 P CA 1.692 64.786 63.100 -0.009 0.000 0.858 304 P CB -0.085 31.614 31.700 -0.002 0.000 0.789 305 Q N -1.159 118.644 119.800 0.005 0.000 2.096 305 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 305 Q C 2.166 178.180 176.000 0.022 0.000 0.982 305 Q CA 1.112 56.923 55.803 0.015 0.000 0.850 305 Q CB -0.888 27.857 28.738 0.012 0.000 0.901 305 Q HN 0.180 nan 8.270 nan 0.000 0.422 306 L N 0.713 121.943 121.223 0.012 0.000 1.989 306 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 306 L C 2.222 179.122 176.870 0.051 0.000 1.071 306 L CA 2.178 57.032 54.840 0.023 0.000 0.749 306 L CB -0.732 41.319 42.059 -0.012 0.000 0.890 306 L HN 0.151 nan 8.230 nan 0.000 0.431 307 A N -0.301 122.518 122.820 -0.002 0.000 1.877 307 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 307 A C 2.250 179.895 177.584 0.102 0.000 1.186 307 A CA 2.253 54.285 52.037 -0.007 0.000 0.620 307 A CB -0.977 17.971 19.000 -0.087 0.000 0.822 307 A HN 0.539 nan 8.150 nan 0.000 0.443 308 I N -0.240 120.370 120.570 0.066 0.000 2.179 308 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 308 I C 2.968 179.128 176.117 0.072 0.000 1.088 308 I CA 1.111 62.451 61.300 0.067 0.000 1.357 308 I CB -0.365 37.661 38.000 0.043 0.000 1.051 308 I HN 0.338 nan 8.210 nan 0.000 0.409 309 A N -0.077 122.784 122.820 0.070 0.000 1.978 309 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 309 A C 2.117 179.749 177.584 0.080 0.000 1.170 309 A CA 1.590 53.661 52.037 0.056 0.000 0.636 309 A CB -1.254 17.777 19.000 0.052 0.000 0.810 309 A HN 0.697 nan 8.150 nan 0.000 0.448 310 W N 0.024 121.285 121.300 -0.064 0.000 2.363 310 W HA -0.216 4.443 4.660 -0.000 0.000 0.296 310 W C 2.165 178.649 176.519 -0.059 0.000 1.212 310 W CA 1.724 59.022 57.345 -0.078 0.000 1.260 310 W CB -0.500 28.884 29.460 -0.127 0.000 1.131 310 W HN 0.352 nan 8.180 nan 0.000 0.530 311 C N 0.129 119.454 119.300 0.041 0.000 2.422 311 C HA -0.125 4.335 4.460 -0.000 0.000 0.279 311 C C 2.586 177.559 174.990 -0.028 0.000 1.305 311 C CA 0.908 59.919 59.018 -0.011 0.000 1.757 311 C CB -1.474 26.328 27.740 0.104 0.000 1.962 311 C HN 0.301 nan 8.230 nan 0.000 0.499 312 L N 1.236 122.419 121.223 -0.067 0.000 2.554 312 L HA 0.002 4.342 4.340 -0.000 0.000 0.226 312 L C 2.745 179.528 176.870 -0.145 0.000 1.137 312 L CA 0.413 55.193 54.840 -0.101 0.000 0.863 312 L CB -0.588 41.421 42.059 -0.082 0.000 0.985 312 L HN 0.441 nan 8.230 nan 0.000 0.451 313 R N 0.665 121.050 120.500 -0.192 0.000 2.211 313 R HA -0.140 4.200 4.340 -0.000 0.000 0.240 313 R C -0.069 176.115 176.300 -0.194 0.000 1.144 313 R CA 1.094 57.075 56.100 -0.197 0.000 0.992 313 R CB -0.522 29.614 30.300 -0.272 0.000 0.869 313 R HN 0.379 nan 8.270 nan 0.000 0.462 314 N N 0.395 118.960 118.700 -0.225 0.000 2.342 314 N HA 0.087 4.827 4.740 -0.000 0.000 0.293 314 N C -0.630 174.738 175.510 -0.236 0.000 1.026 314 N CA -0.597 52.323 53.050 -0.218 0.000 0.857 314 N CB 1.947 40.291 38.487 -0.239 0.000 1.256 314 N HN 0.102 nan 8.380 nan 0.000 0.484 315 E N 0.889 120.957 120.200 -0.221 0.000 2.333 315 E HA -0.188 4.162 4.350 -0.000 0.000 0.200 315 E C 1.696 178.046 176.600 -0.417 0.000 1.010 315 E CA 0.756 57.001 56.400 -0.258 0.000 0.841 315 E CB -0.045 29.535 29.700 -0.201 0.000 0.757 315 E HN 0.806 nan 8.360 nan 0.000 0.508 316 G N 1.335 109.863 108.800 -0.453 0.000 2.432 316 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 316 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 316 G C 0.869 175.480 174.900 -0.481 0.000 1.135 316 G CA 0.234 44.978 45.100 -0.593 0.000 0.767 316 G HN 0.071 nan 8.290 nan 0.000 0.550 317 V N 1.338 121.032 119.914 -0.367 0.000 2.432 317 V HA 0.225 4.345 4.120 -0.000 0.000 0.271 317 V C 0.983 176.940 176.094 -0.228 0.000 1.046 317 V CA 0.051 62.181 62.300 -0.284 0.000 0.945 317 V CB 1.464 33.144 31.823 -0.239 0.000 0.992 317 V HN 0.231 nan 8.190 nan 0.000 0.471 318 S N 2.700 118.288 115.700 -0.187 0.000 2.421 318 S HA 0.079 4.549 4.470 -0.000 0.000 0.224 318 S C 0.739 175.258 174.600 -0.135 0.000 1.035 318 S CA 0.553 58.665 58.200 -0.147 0.000 0.953 318 S CB 0.279 63.417 63.200 -0.103 0.000 0.810 318 S HN 0.713 nan 8.310 nan 0.000 0.497 319 S N -0.071 115.560 115.700 -0.115 0.000 2.547 319 S HA 0.566 5.036 4.470 -0.000 0.000 0.270 319 S C -1.672 172.886 174.600 -0.070 0.000 1.150 319 S CA -0.586 57.545 58.200 -0.115 0.000 0.850 319 S CB 1.601 64.735 63.200 -0.111 0.000 1.118 319 S HN -0.050 nan 8.310 nan 0.000 0.461 320 V N 4.336 124.211 119.914 -0.064 0.000 2.384 320 V HA 0.482 4.602 4.120 -0.000 0.000 0.287 320 V C -0.458 175.637 176.094 0.002 0.000 1.020 320 V CA -0.607 61.691 62.300 -0.003 0.000 0.850 320 V CB 1.344 33.174 31.823 0.012 0.000 0.987 320 V HN 0.777 nan 8.190 nan 0.000 0.436 321 L N 6.338 127.596 121.223 0.059 0.000 2.283 321 L HA 0.412 4.752 4.340 -0.000 0.000 0.287 321 L C -0.081 176.850 176.870 0.102 0.000 1.073 321 L CA -0.045 54.834 54.840 0.066 0.000 0.822 321 L CB 0.572 42.697 42.059 0.109 0.000 1.186 321 L HN 0.427 nan 8.230 nan 0.000 0.436 322 L N 2.719 123.980 121.223 0.063 0.000 2.418 322 L HA 0.528 4.868 4.340 -0.000 0.000 0.265 322 L C 0.803 177.742 176.870 0.114 0.000 1.143 322 L CA -0.258 54.632 54.840 0.084 0.000 0.809 322 L CB 0.798 42.890 42.059 0.055 0.000 1.124 322 L HN 0.620 nan 8.230 nan 0.000 0.456 323 G N 0.686 109.560 108.800 0.122 0.000 2.448 323 G HA2 0.755 4.715 3.960 -0.000 0.000 0.324 323 G HA3 0.755 4.715 3.960 -0.000 0.000 0.324 323 G C -1.513 173.439 174.900 0.088 0.000 1.203 323 G CA -0.388 44.782 45.100 0.116 0.000 0.954 323 G HN 0.798 nan 8.290 nan 0.000 0.480 324 A N 0.728 123.604 122.820 0.093 0.000 2.513 324 A HA 0.640 4.960 4.320 -0.000 0.000 0.296 324 A C 0.528 178.156 177.584 0.074 0.000 1.052 324 A CA 0.196 52.279 52.037 0.077 0.000 0.714 324 A CB 1.282 20.337 19.000 0.092 0.000 1.279 324 A HN 1.571 nan 8.150 nan 0.000 0.397 325 S N 0.986 116.705 115.700 0.033 0.000 2.517 325 S HA 0.155 4.625 4.470 -0.000 0.000 0.214 325 S C 0.425 175.040 174.600 0.025 0.000 0.991 325 S CA 0.717 58.927 58.200 0.018 0.000 0.906 325 S CB -0.528 62.659 63.200 -0.021 0.000 0.789 325 S HN 0.952 nan 8.310 nan 0.000 0.513 326 N N -0.199 118.523 118.700 0.038 0.000 2.774 326 N HA 0.730 5.470 4.740 -0.000 0.000 0.264 326 N C 0.414 175.969 175.510 0.074 0.000 1.415 326 N CA -0.495 52.588 53.050 0.054 0.000 0.815 326 N CB 0.600 39.106 38.487 0.031 0.000 1.514 326 N HN -0.018 nan 8.380 nan 0.000 0.523 327 A N -0.362 122.525 122.820 0.110 0.000 1.968 327 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 327 A C 1.536 179.162 177.584 0.069 0.000 1.169 327 A CA 1.263 53.359 52.037 0.098 0.000 0.638 327 A CB -0.749 18.393 19.000 0.237 0.000 0.812 327 A HN 0.718 nan 8.150 nan 0.000 0.446 328 E N 0.161 120.398 120.200 0.062 0.000 2.031 328 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 328 E C 2.185 178.802 176.600 0.030 0.000 0.994 328 E CA 1.609 58.033 56.400 0.039 0.000 0.800 328 E CB -0.390 29.325 29.700 0.026 0.000 0.752 328 E HN 0.718 nan 8.360 nan 0.000 0.447 329 Q N -0.335 119.481 119.800 0.027 0.000 2.112 329 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 329 Q C 2.166 178.186 176.000 0.033 0.000 0.987 329 Q CA 1.231 57.047 55.803 0.023 0.000 0.858 329 Q CB -0.181 28.570 28.738 0.020 0.000 0.905 329 Q HN 0.185 nan 8.270 nan 0.000 0.420 330 L N -0.338 120.911 121.223 0.043 0.000 2.044 330 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 330 L C 2.045 178.938 176.870 0.039 0.000 1.075 330 L CA 1.509 56.378 54.840 0.048 0.000 0.747 330 L CB -0.295 41.800 42.059 0.060 0.000 0.903 330 L HN 0.206 nan 8.230 nan 0.000 0.435 331 M N -0.367 119.253 119.600 0.032 0.000 2.202 331 M HA -0.213 4.267 4.480 -0.000 0.000 0.262 331 M C 2.184 178.499 176.300 0.025 0.000 1.063 331 M CA 1.505 56.822 55.300 0.028 0.000 1.097 331 M CB -1.240 31.377 32.600 0.028 0.000 1.382 331 M HN 0.476 nan 8.290 nan 0.000 0.413 332 E N 0.291 120.505 120.200 0.023 0.000 2.028 332 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 332 E C 1.710 178.323 176.600 0.021 0.000 0.988 332 E CA 1.362 57.772 56.400 0.018 0.000 0.799 332 E CB -0.055 29.653 29.700 0.013 0.000 0.755 332 E HN 0.634 nan 8.360 nan 0.000 0.447 333 N N 0.187 118.902 118.700 0.026 0.000 2.166 333 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 333 N C 2.034 177.563 175.510 0.031 0.000 1.019 333 N CA 1.060 54.127 53.050 0.029 0.000 0.856 333 N CB -0.125 38.383 38.487 0.035 0.000 0.993 333 N HN 0.204 nan 8.380 nan 0.000 0.426 334 I N 0.805 121.396 120.570 0.036 0.000 2.423 334 I HA -0.170 4.000 4.170 -0.000 0.000 0.254 334 I C 2.398 178.539 176.117 0.039 0.000 1.151 334 I CA 0.815 62.142 61.300 0.045 0.000 1.421 334 I CB -0.443 37.585 38.000 0.047 0.000 1.079 334 I HN 0.209 nan 8.210 nan 0.000 0.431 335 G N 0.388 109.204 108.800 0.027 0.000 2.535 335 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 335 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 335 G C 1.837 176.749 174.900 0.021 0.000 1.122 335 G CA 0.659 45.770 45.100 0.020 0.000 0.769 335 G HN 0.490 nan 8.290 nan 0.000 0.549 336 A N 0.955 123.790 122.820 0.025 0.000 1.986 336 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 336 A C 2.304 179.903 177.584 0.024 0.000 1.171 336 A CA 1.319 53.371 52.037 0.025 0.000 0.640 336 A CB -0.328 18.687 19.000 0.026 0.000 0.811 336 A HN 0.417 nan 8.150 nan 0.000 0.451 337 I N -0.422 120.167 120.570 0.031 0.000 2.208 337 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 337 I C 2.478 178.609 176.117 0.024 0.000 1.097 337 I CA 1.276 62.599 61.300 0.037 0.000 1.363 337 I CB -0.272 37.776 38.000 0.081 0.000 1.051 337 I HN 0.299 nan 8.210 nan 0.000 0.413 338 Q N 0.108 119.918 119.800 0.017 0.000 2.226 338 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 338 Q C 2.397 178.403 176.000 0.010 0.000 0.975 338 Q CA 1.186 56.995 55.803 0.009 0.000 0.866 338 Q CB -0.677 28.064 28.738 0.005 0.000 0.915 338 Q HN 0.423 nan 8.270 nan 0.000 0.440 339 V N 0.708 120.630 119.914 0.014 0.000 2.809 339 V HA -0.162 3.958 4.120 -0.000 0.000 0.256 339 V C 2.152 178.256 176.094 0.017 0.000 1.080 339 V CA 0.660 62.969 62.300 0.017 0.000 1.102 339 V CB -0.557 31.280 31.823 0.022 0.000 0.705 339 V HN 0.190 nan 8.190 nan 0.000 0.475 340 L N 1.801 123.031 121.223 0.012 0.000 2.013 340 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 340 L C 0.242 177.112 176.870 0.001 0.000 1.073 340 L CA 2.529 57.371 54.840 0.004 0.000 0.753 340 L CB -1.702 40.353 42.059 -0.006 0.000 0.890 340 L HN 0.323 nan 8.230 nan 0.000 0.432 341 P HA -0.134 nan 4.420 nan 0.000 0.233 341 P C 0.982 178.285 177.300 0.005 0.000 1.167 341 P CA 1.109 64.210 63.100 0.000 0.000 0.770 341 P CB -0.081 31.619 31.700 0.000 0.000 0.837 342 K N -0.312 120.093 120.400 0.010 0.000 2.486 342 K HA 0.106 4.426 4.320 -0.000 0.000 0.194 342 K C 0.839 177.452 176.600 0.021 0.000 1.033 342 K CA 0.183 56.478 56.287 0.014 0.000 1.004 342 K CB -0.223 32.286 32.500 0.014 0.000 0.798 342 K HN 0.213 nan 8.250 nan 0.000 0.495 343 L N 2.891 124.127 121.223 0.022 0.000 2.423 343 L HA 0.066 4.406 4.340 -0.000 0.000 0.249 343 L C 0.351 177.236 176.870 0.026 0.000 1.276 343 L CA -0.658 54.202 54.840 0.033 0.000 1.199 343 L CB -0.141 41.940 42.059 0.036 0.000 1.407 343 L HN 0.112 nan 8.230 nan 0.000 0.410 344 S N -0.736 114.981 115.700 0.028 0.000 2.580 344 S HA -0.016 4.454 4.470 -0.000 0.000 0.266 344 S C 1.487 176.108 174.600 0.035 0.000 1.354 344 S CA -0.113 58.101 58.200 0.024 0.000 1.008 344 S CB 1.253 64.466 63.200 0.023 0.000 0.898 344 S HN 0.604 nan 8.310 nan 0.000 0.555 345 S N 0.616 116.333 115.700 0.027 0.000 2.442 345 S HA -0.145 4.325 4.470 -0.000 0.000 0.236 345 S C 1.864 176.505 174.600 0.069 0.000 1.007 345 S CA 1.060 59.283 58.200 0.039 0.000 0.965 345 S CB -1.072 62.139 63.200 0.018 0.000 0.773 345 S HN 1.093 nan 8.310 nan 0.000 0.504 346 S N 1.560 117.296 115.700 0.059 0.000 2.406 346 S HA 0.136 4.606 4.470 -0.000 0.000 0.224 346 S C 1.863 176.524 174.600 0.102 0.000 1.030 346 S CA 0.306 58.554 58.200 0.080 0.000 0.958 346 S CB -0.569 62.658 63.200 0.045 0.000 0.811 346 S HN 0.396 nan 8.310 nan 0.000 0.489 347 I N 2.073 122.688 120.570 0.074 0.000 2.286 347 I HA -0.079 4.091 4.170 -0.000 0.000 0.248 347 I C 2.454 178.627 176.117 0.093 0.000 1.115 347 I CA 0.832 62.173 61.300 0.070 0.000 1.392 347 I CB -1.248 36.786 38.000 0.056 0.000 1.065 347 I HN 0.244 nan 8.210 nan 0.000 0.418 348 V N 0.412 120.396 119.914 0.118 0.000 2.323 348 V HA -0.267 3.853 4.120 -0.000 0.000 0.244 348 V C 2.608 178.792 176.094 0.149 0.000 1.041 348 V CA 1.806 64.201 62.300 0.159 0.000 1.025 348 V CB -0.941 30.961 31.823 0.132 0.000 0.656 348 V HN 0.481 nan 8.190 nan 0.000 0.451 349 H N 0.035 119.140 119.070 0.058 0.000 2.457 349 H HA -0.181 4.375 4.556 -0.000 0.000 0.297 349 H C 2.316 177.664 175.328 0.033 0.000 1.092 349 H CA 1.955 58.030 56.048 0.044 0.000 1.309 349 H CB 0.278 30.059 29.762 0.031 0.000 1.382 349 H HN 0.576 nan 8.280 nan 0.000 0.535 350 E N 0.323 120.537 120.200 0.024 0.000 2.028 350 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 350 E C 2.553 179.103 176.600 -0.083 0.000 0.988 350 E CA 0.909 57.291 56.400 -0.030 0.000 0.799 350 E CB 0.073 29.790 29.700 0.029 0.000 0.755 350 E HN 0.480 nan 8.360 nan 0.000 0.447 351 I N 1.566 122.104 120.570 -0.052 0.000 2.208 351 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 351 I C 2.050 178.087 176.117 -0.133 0.000 1.097 351 I CA 1.091 62.327 61.300 -0.108 0.000 1.363 351 I CB -0.242 37.691 38.000 -0.112 0.000 1.051 351 I HN 0.112 nan 8.210 nan 0.000 0.413 352 D N 0.451 120.798 120.400 -0.089 0.000 2.123 352 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 352 D C 2.395 178.603 176.300 -0.154 0.000 0.992 352 D CA 1.416 55.357 54.000 -0.099 0.000 0.833 352 D CB -0.049 40.707 40.800 -0.074 0.000 0.954 352 D HN 0.231 nan 8.370 nan 0.000 0.455 353 S N 0.504 116.070 115.700 -0.223 0.000 2.355 353 S HA -0.149 4.321 4.470 -0.000 0.000 0.222 353 S C 2.131 176.670 174.600 -0.102 0.000 1.031 353 S CA 0.940 59.032 58.200 -0.180 0.000 0.993 353 S CB -0.207 62.870 63.200 -0.205 0.000 0.859 353 S HN 0.412 nan 8.310 nan 0.000 0.453 354 I N 0.800 121.312 120.570 -0.096 0.000 2.361 354 I HA -0.080 4.090 4.170 -0.000 0.000 0.251 354 I C 1.796 177.883 176.117 -0.050 0.000 1.133 354 I CA 1.516 62.777 61.300 -0.064 0.000 1.413 354 I CB -0.345 37.617 38.000 -0.064 0.000 1.073 354 I HN 0.179 nan 8.210 nan 0.000 0.424 355 L N 1.090 122.265 121.223 -0.079 0.000 2.095 355 L HA 0.162 4.502 4.340 -0.000 0.000 0.204 355 L C 2.108 178.971 176.870 -0.012 0.000 1.080 355 L CA 1.010 55.822 54.840 -0.047 0.000 0.759 355 L CB -1.105 40.860 42.059 -0.157 0.000 0.914 355 L HN 0.577 nan 8.230 nan 0.000 0.439 356 G N 0.867 109.641 108.800 -0.043 0.000 2.166 356 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 356 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 356 G C 0.343 175.221 174.900 -0.038 0.000 0.986 356 G CA 0.728 45.807 45.100 -0.036 0.000 0.683 356 G HN 0.593 nan 8.290 nan 0.000 0.527 357 N N -0.182 118.497 118.700 -0.035 0.000 2.338 357 N HA 0.130 4.870 4.740 -0.000 0.000 0.251 357 N C 0.271 175.748 175.510 -0.055 0.000 1.199 357 N CA -0.018 53.014 53.050 -0.030 0.000 0.879 357 N CB 0.340 38.847 38.487 0.033 0.000 1.159 357 N HN 0.522 nan 8.380 nan 0.000 0.514 358 K N 2.276 122.621 120.400 -0.092 0.000 2.412 358 K HA 0.150 4.470 4.320 -0.000 0.000 0.284 358 K C -2.140 174.325 176.600 -0.225 0.000 1.046 358 K CA -1.104 55.127 56.287 -0.093 0.000 0.999 358 K CB 0.437 32.892 32.500 -0.075 0.000 0.941 358 K HN 0.106 nan 8.250 nan 0.000 0.474 359 P HA 0.042 nan 4.420 nan 0.000 0.282 359 P C -1.123 176.091 177.300 -0.142 0.000 1.262 359 P CA -0.146 62.861 63.100 -0.155 0.000 0.773 359 P CB 0.259 31.943 31.700 -0.027 0.000 0.879 360 Y N 0.685 121.007 120.300 0.036 0.000 2.721 360 Y HA 0.042 4.592 4.550 -0.000 0.000 0.329 360 Y C 1.929 177.844 175.900 0.025 0.000 1.211 360 Y CA 0.319 58.437 58.100 0.030 0.000 1.512 360 Y CB 0.182 38.658 38.460 0.027 0.000 1.249 360 Y HN 0.359 nan 8.280 nan 0.000 0.549 361 S N 0.000 115.799 115.700 0.165 0.000 2.498 361 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 361 S CA 0.000 58.256 58.200 0.093 0.000 1.107 361 S CB 0.000 63.239 63.200 0.065 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517