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 2o53_1_B DATA FIRST_RESID 9 DATA SEQUENCE EHIQKVAIFG GTHGNELTGV FLVKHWLENG AEIQRTGLEV KPFITNPRAV DATA SEQUENCE KKCTRYIDCD LNRIFDLENL GKKMSEDLPY EVRRAQEINH LFGPKDSEDS DATA SEQUENCE YDIIFDLHNT TSNMGCTLIL EDSRNNFLIQ MFHYIKTSLA PLPCYVYLIE DATA SEQUENCE HPSLKYATTR SIAKYPVGIE VGPQPQGVLR ADILDQMRKM IKHALDFIHH DATA SEQUENCE FNEGKEFPPC AIEVYKIIEK VDYPRDENGE IAAIIHPNLQ DQDWKPLHPG DATA SEQUENCE DPMFLTLDGK TIPLGGDCTV YPVFVNEAAY YEKKEAFAKT TKLTLNAKSI DATA SEQUENCE RC 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.648 176.600 0.079 0.000 1.382 9 E CA 0.000 56.417 56.400 0.029 0.000 0.976 9 E CB 0.000 29.702 29.700 0.004 0.000 0.812 10 H N 1.140 120.233 119.070 0.039 0.000 2.267 10 H HA -0.125 4.433 4.556 0.003 0.000 0.291 10 H C 0.704 176.071 175.328 0.066 0.000 1.094 10 H CA 1.815 57.909 56.048 0.077 0.000 1.227 10 H CB 0.262 30.116 29.762 0.153 0.000 1.351 10 H HN 0.023 nan 8.280 nan 0.000 0.483 11 I N 2.579 123.260 120.570 0.186 0.000 2.406 11 I HA -0.041 4.131 4.170 0.003 0.000 0.293 11 I C 1.212 177.334 176.117 0.007 0.000 1.101 11 I CA 0.485 61.818 61.300 0.055 0.000 1.334 11 I CB 0.643 38.685 38.000 0.071 0.000 1.421 11 I HN 0.648 nan 8.210 nan 0.000 0.513 12 Q N 5.832 125.588 119.800 -0.073 0.000 2.462 12 Q HA 0.161 4.503 4.340 0.003 0.000 0.224 12 Q C 0.062 175.974 176.000 -0.147 0.000 0.911 12 Q CA 0.037 55.785 55.803 -0.092 0.000 0.925 12 Q CB 0.390 29.057 28.738 -0.118 0.000 1.063 12 Q HN 0.426 nan 8.270 nan 0.000 0.572 13 K N 1.709 121.954 120.400 -0.258 0.000 2.263 13 K HA 0.519 4.841 4.320 0.003 0.000 0.272 13 K C -1.527 174.844 176.600 -0.383 0.000 1.033 13 K CA -0.343 55.604 56.287 -0.566 0.000 0.884 13 K CB 2.314 34.214 32.500 -1.000 0.000 1.107 13 K HN -0.065 nan 8.250 nan 0.000 0.460 14 V N 1.951 121.799 119.914 -0.109 0.000 2.638 14 V HA 0.671 4.793 4.120 0.003 0.000 0.306 14 V C -0.794 175.553 176.094 0.422 0.000 1.052 14 V CA -0.974 61.445 62.300 0.199 0.000 0.885 14 V CB 1.743 33.679 31.823 0.189 0.000 0.999 14 V HN 0.849 nan 8.190 nan 0.000 0.424 15 A N 5.329 128.347 122.820 0.330 0.000 2.371 15 A HA 0.923 5.245 4.320 0.003 0.000 0.311 15 A C -0.919 176.639 177.584 -0.043 0.000 1.068 15 A CA -0.548 51.530 52.037 0.068 0.000 0.744 15 A CB 1.158 19.873 19.000 -0.476 0.000 1.239 15 A HN 0.786 nan 8.150 nan 0.000 0.435 16 I N 3.138 123.775 120.570 0.112 0.000 2.359 16 I HA 0.294 4.466 4.170 0.003 0.000 0.284 16 I C -1.034 175.280 176.117 0.328 0.000 1.018 16 I CA -0.313 61.116 61.300 0.214 0.000 1.173 16 I CB 0.633 38.779 38.000 0.244 0.000 1.326 16 I HN 0.434 nan 8.210 nan 0.000 0.462 17 F N 3.821 123.829 119.950 0.097 0.000 2.384 17 F HA 0.623 5.152 4.527 0.003 0.000 0.338 17 F C 0.970 176.816 175.800 0.076 0.000 1.103 17 F CA -1.182 56.854 58.000 0.059 0.000 1.157 17 F CB 1.423 40.400 39.000 -0.038 0.000 1.167 17 F HN 0.353 nan 8.300 nan 0.000 0.529 18 G N -0.231 108.715 108.800 0.244 0.000 2.571 18 G HA2 0.495 4.457 3.960 0.003 0.000 0.304 18 G HA3 0.495 4.457 3.960 0.003 0.000 0.304 18 G C 0.143 175.048 174.900 0.008 0.000 1.314 18 G CA -0.395 44.768 45.100 0.105 0.000 0.975 18 G HN 1.076 nan 8.290 nan 0.000 0.485 19 G N 0.277 109.060 108.800 -0.027 0.000 2.272 19 G HA2 -0.229 3.732 3.960 0.003 0.000 0.280 19 G HA3 -0.229 3.732 3.960 0.003 0.000 0.280 19 G C 1.030 175.897 174.900 -0.055 0.000 1.067 19 G CA 0.937 46.020 45.100 -0.029 0.000 0.902 19 G HN 1.033 nan 8.290 nan 0.000 0.500 20 T N -0.521 113.947 114.554 -0.143 0.000 2.746 20 T HA -0.026 4.326 4.350 0.003 0.000 0.267 20 T C 1.039 175.628 174.700 -0.185 0.000 1.039 20 T CA 1.712 63.696 62.100 -0.192 0.000 1.142 20 T CB -0.038 68.655 68.868 -0.293 0.000 0.866 20 T HN 0.752 nan 8.240 nan 0.000 0.444 21 H N -0.616 118.496 119.070 0.071 0.000 2.504 21 H HA 0.472 5.030 4.556 0.003 0.000 0.322 21 H C 1.388 176.751 175.328 0.059 0.000 1.055 21 H CA -0.606 55.505 56.048 0.106 0.000 1.231 21 H CB 1.429 31.276 29.762 0.141 0.000 1.417 21 H HN 0.178 nan 8.280 nan 0.000 0.472 22 G N 2.379 111.284 108.800 0.175 0.000 2.432 22 G HA2 -0.300 3.662 3.960 0.003 0.000 0.219 22 G HA3 -0.300 3.662 3.960 0.003 0.000 0.219 22 G C 1.294 176.234 174.900 0.067 0.000 1.135 22 G CA 0.783 45.937 45.100 0.091 0.000 0.767 22 G HN 0.676 nan 8.290 nan 0.000 0.550 23 N N 0.472 119.213 118.700 0.068 0.000 2.398 23 N HA 0.044 4.786 4.740 0.003 0.000 0.188 23 N C 0.327 175.864 175.510 0.044 0.000 1.122 23 N CA -0.017 53.053 53.050 0.034 0.000 0.866 23 N CB 0.017 38.503 38.487 -0.002 0.000 0.970 23 N HN 0.279 nan 8.380 nan 0.000 0.462 24 E N 0.535 120.783 120.200 0.081 0.000 1.936 24 E HA 0.205 4.557 4.350 0.003 0.000 0.267 24 E C 0.552 177.188 176.600 0.060 0.000 1.076 24 E CA -0.187 56.260 56.400 0.079 0.000 0.870 24 E CB 0.553 30.331 29.700 0.131 0.000 1.093 24 E HN 0.240 nan 8.360 nan 0.000 0.411 25 L N 1.877 123.125 121.223 0.043 0.000 2.313 25 L HA -0.095 4.247 4.340 0.003 0.000 0.214 25 L C 1.818 178.729 176.870 0.070 0.000 1.119 25 L CA 0.750 55.623 54.840 0.054 0.000 0.809 25 L CB -0.191 41.885 42.059 0.029 0.000 0.933 25 L HN 0.528 nan 8.230 nan 0.000 0.449 26 T N -0.204 114.374 114.554 0.040 0.000 2.674 26 T HA -0.145 4.207 4.350 0.003 0.000 0.265 26 T C 1.931 176.668 174.700 0.062 0.000 1.039 26 T CA 1.460 63.582 62.100 0.036 0.000 1.150 26 T CB -0.656 68.227 68.868 0.025 0.000 0.864 26 T HN 0.511 nan 8.240 nan 0.000 0.427 27 G N 1.240 110.077 108.800 0.062 0.000 2.469 27 G HA2 -0.200 3.762 3.960 0.003 0.000 0.219 27 G HA3 -0.200 3.762 3.960 0.003 0.000 0.219 27 G C 1.708 176.641 174.900 0.055 0.000 1.150 27 G CA 1.034 46.174 45.100 0.067 0.000 0.763 27 G HN 0.448 nan 8.290 nan 0.000 0.561 28 V N -0.207 119.743 119.914 0.059 0.000 2.407 28 V HA -0.119 4.003 4.120 0.003 0.000 0.248 28 V C 2.317 178.427 176.094 0.027 0.000 1.055 28 V CA 1.690 64.016 62.300 0.044 0.000 1.049 28 V CB -0.520 31.340 31.823 0.061 0.000 0.662 28 V HN 0.349 nan 8.190 nan 0.000 0.455 29 F N -0.521 119.372 119.950 -0.094 0.000 2.234 29 F HA 0.042 4.571 4.527 0.003 0.000 0.296 29 F C 2.009 177.668 175.800 -0.236 0.000 1.089 29 F CA 1.221 59.142 58.000 -0.132 0.000 1.343 29 F CB 0.058 38.981 39.000 -0.128 0.000 1.040 29 F HN -0.007 nan 8.300 nan 0.000 0.498 30 L N -1.246 119.868 121.223 -0.182 0.000 2.044 30 L HA -0.165 4.177 4.340 0.003 0.000 0.205 30 L C 2.320 178.770 176.870 -0.699 0.000 1.075 30 L CA 0.708 55.122 54.840 -0.710 0.000 0.747 30 L CB -0.739 40.820 42.059 -0.833 0.000 0.903 30 L HN -0.104 nan 8.230 nan 0.000 0.435 31 V N 0.134 119.954 119.914 -0.157 0.000 2.332 31 V HA -0.334 3.788 4.120 0.003 0.000 0.248 31 V C 2.514 178.636 176.094 0.046 0.000 1.055 31 V CA 1.865 64.257 62.300 0.154 0.000 1.038 31 V CB -0.471 31.461 31.823 0.182 0.000 0.651 31 V HN 0.373 nan 8.190 nan 0.000 0.450 32 K N -0.745 119.596 120.400 -0.099 0.000 2.097 32 K HA -0.236 4.086 4.320 0.003 0.000 0.206 32 K C 2.186 178.700 176.600 -0.144 0.000 1.049 32 K CA 1.797 57.998 56.287 -0.143 0.000 0.933 32 K CB -0.282 32.062 32.500 -0.260 0.000 0.717 32 K HN 0.708 nan 8.250 nan 0.000 0.442 33 H N -1.047 117.829 119.070 -0.324 0.000 2.321 33 H HA -0.153 4.405 4.556 0.003 0.000 0.300 33 H C 1.426 176.717 175.328 -0.062 0.000 1.087 33 H CA 2.126 58.008 56.048 -0.277 0.000 1.319 33 H CB -0.094 29.410 29.762 -0.430 0.000 1.379 33 H HN 0.253 nan 8.280 nan 0.000 0.501 34 W N -0.036 121.233 121.300 -0.051 0.000 2.392 34 W HA -0.088 4.573 4.660 0.002 0.000 0.279 34 W C 1.879 178.359 176.519 -0.065 0.000 1.225 34 W CA 0.218 57.522 57.345 -0.069 0.000 1.233 34 W CB -0.731 28.770 29.460 0.069 0.000 1.122 34 W HN 0.323 nan 8.180 nan 0.000 0.561 35 L N 0.538 121.852 121.223 0.152 0.000 2.141 35 L HA -0.155 4.187 4.340 0.003 0.000 0.209 35 L C 2.259 179.145 176.870 0.027 0.000 1.094 35 L CA 1.773 56.668 54.840 0.093 0.000 0.763 35 L CB -1.202 40.891 42.059 0.058 0.000 0.908 35 L HN -0.099 nan 8.230 nan 0.000 0.437 36 E N -0.938 119.238 120.200 -0.040 0.000 2.060 36 E HA 0.006 4.358 4.350 0.003 0.000 0.189 36 E C 0.814 177.369 176.600 -0.075 0.000 0.974 36 E CA 0.426 56.785 56.400 -0.067 0.000 0.808 36 E CB 0.071 29.708 29.700 -0.106 0.000 0.768 36 E HN 0.273 nan 8.360 nan 0.000 0.453 37 N N -0.171 118.443 118.700 -0.143 0.000 2.609 37 N HA 0.142 4.884 4.740 0.003 0.000 0.268 37 N C 0.254 175.776 175.510 0.021 0.000 1.106 37 N CA 0.028 53.028 53.050 -0.083 0.000 0.823 37 N CB 1.447 39.871 38.487 -0.105 0.000 1.263 37 N HN 0.015 nan 8.380 nan 0.000 0.533 38 G N 1.371 110.204 108.800 0.054 0.000 2.920 38 G HA2 -0.023 3.939 3.960 0.003 0.000 0.208 38 G HA3 -0.023 3.939 3.960 0.003 0.000 0.208 38 G C 1.401 176.295 174.900 -0.011 0.000 1.159 38 G CA 0.685 45.816 45.100 0.053 0.000 0.784 38 G HN 0.613 nan 8.290 nan 0.000 0.535 39 A N 1.209 124.043 122.820 0.024 0.000 1.940 39 A HA -0.238 4.084 4.320 0.003 0.000 0.221 39 A C 2.058 179.629 177.584 -0.021 0.000 1.190 39 A CA 2.208 54.250 52.037 0.008 0.000 0.647 39 A CB -0.467 18.555 19.000 0.037 0.000 0.821 39 A HN 0.497 nan 8.150 nan 0.000 0.457 40 E N -0.106 120.105 120.200 0.018 0.000 2.110 40 E HA -0.162 4.190 4.350 0.003 0.000 0.193 40 E C 1.669 178.123 176.600 -0.244 0.000 0.988 40 E CA 1.509 57.895 56.400 -0.022 0.000 0.804 40 E CB -0.239 29.610 29.700 0.249 0.000 0.745 40 E HN 0.841 nan 8.360 nan 0.000 0.458 41 I N -1.061 119.244 120.570 -0.443 0.000 3.875 41 I HA 0.164 4.336 4.170 0.003 0.000 0.329 41 I C -0.118 175.854 176.117 -0.241 0.000 1.295 41 I CA -0.563 60.448 61.300 -0.481 0.000 1.129 41 I CB 0.274 37.787 38.000 -0.811 0.000 1.008 41 I HN -0.146 nan 8.210 nan 0.000 0.413 42 Q N 2.693 122.397 119.800 -0.161 0.000 2.299 42 Q HA 0.486 4.828 4.340 0.003 0.000 0.246 42 Q C -0.482 175.449 176.000 -0.115 0.000 0.935 42 Q CA 0.077 55.822 55.803 -0.097 0.000 0.887 42 Q CB 1.294 29.995 28.738 -0.062 0.000 1.223 42 Q HN 0.288 nan 8.270 nan 0.000 0.439 43 R N 0.599 121.041 120.500 -0.098 0.000 2.574 43 R HA 0.277 4.619 4.340 0.003 0.000 0.288 43 R C -0.533 175.707 176.300 -0.101 0.000 1.004 43 R CA -0.578 55.419 56.100 -0.171 0.000 0.895 43 R CB 1.466 31.654 30.300 -0.186 0.000 1.191 43 R HN 0.825 nan 8.270 nan 0.000 0.444 44 T N -1.101 113.371 114.554 -0.136 0.000 2.923 44 T HA 0.110 4.462 4.350 0.003 0.000 0.304 44 T C 1.233 175.983 174.700 0.083 0.000 1.044 44 T CA 1.186 63.276 62.100 -0.017 0.000 1.141 44 T CB 0.438 69.303 68.868 -0.005 0.000 1.023 44 T HN 0.862 nan 8.240 nan 0.000 0.533 45 G N 1.859 110.697 108.800 0.063 0.000 2.168 45 G HA2 -0.187 3.775 3.960 0.003 0.000 0.263 45 G HA3 -0.187 3.775 3.960 0.003 0.000 0.263 45 G C -0.166 174.773 174.900 0.065 0.000 0.977 45 G CA 0.393 45.534 45.100 0.067 0.000 0.659 45 G HN 1.272 nan 8.290 nan 0.000 0.533 46 L N 0.133 121.391 121.223 0.058 0.000 2.439 46 L HA 0.775 5.117 4.340 0.003 0.000 0.270 46 L C -0.502 176.386 176.870 0.030 0.000 0.972 46 L CA -1.182 53.688 54.840 0.051 0.000 0.836 46 L CB 2.003 44.111 42.059 0.082 0.000 1.255 46 L HN 0.216 nan 8.230 nan 0.000 0.404 47 E N 3.964 124.180 120.200 0.027 0.000 2.115 47 E HA 0.561 4.913 4.350 0.003 0.000 0.282 47 E C -1.719 174.921 176.600 0.067 0.000 0.987 47 E CA -0.398 56.024 56.400 0.037 0.000 0.797 47 E CB 1.219 30.936 29.700 0.028 0.000 1.086 47 E HN 0.386 nan 8.360 nan 0.000 0.397 48 V N 5.529 125.493 119.914 0.082 0.000 2.376 48 V HA 0.335 4.457 4.120 0.003 0.000 0.287 48 V C -0.194 176.004 176.094 0.174 0.000 1.015 48 V CA -0.932 61.442 62.300 0.123 0.000 0.834 48 V CB 1.253 33.102 31.823 0.042 0.000 1.001 48 V HN 0.626 nan 8.190 nan 0.000 0.428 49 K N 6.975 127.557 120.400 0.303 0.000 2.248 49 K HA 0.525 4.847 4.320 0.003 0.000 0.281 49 K C -2.607 174.205 176.600 0.352 0.000 1.054 49 K CA -1.692 54.808 56.287 0.354 0.000 0.903 49 K CB 1.548 34.348 32.500 0.500 0.000 1.077 49 K HN 0.396 nan 8.250 nan 0.000 0.474 50 P HA 0.369 nan 4.420 nan 0.000 0.285 50 P C -1.380 176.217 177.300 0.495 0.000 1.269 50 P CA -0.510 62.826 63.100 0.394 0.000 0.844 50 P CB 0.742 32.675 31.700 0.388 0.000 1.094 51 F N 1.264 121.367 119.950 0.255 0.000 2.651 51 F HA 0.313 4.842 4.527 0.003 0.000 0.327 51 F C -1.489 174.348 175.800 0.062 0.000 1.133 51 F CA -0.840 57.267 58.000 0.178 0.000 1.076 51 F CB 1.101 40.218 39.000 0.194 0.000 1.315 51 F HN 0.058 nan 8.300 nan 0.000 0.499 52 I N 5.543 125.818 120.570 -0.493 0.000 2.337 52 I HA 0.137 4.309 4.170 0.003 0.000 0.291 52 I C 1.333 177.112 176.117 -0.563 0.000 1.046 52 I CA 0.225 61.298 61.300 -0.377 0.000 1.324 52 I CB 1.108 38.946 38.000 -0.270 0.000 1.409 52 I HN 0.819 nan 8.210 nan 0.000 0.494 53 T N 1.931 116.333 114.554 -0.253 0.000 2.942 53 T HA -0.030 4.322 4.350 0.003 0.000 0.265 53 T C 0.976 175.643 174.700 -0.056 0.000 1.062 53 T CA 0.572 62.581 62.100 -0.151 0.000 1.139 53 T CB 0.030 68.763 68.868 -0.225 0.000 0.883 53 T HN 0.425 nan 8.240 nan 0.000 0.468 54 N N 2.148 120.829 118.700 -0.030 0.000 2.918 54 N HA 0.310 5.052 4.740 0.003 0.000 0.270 54 N C -2.118 173.436 175.510 0.075 0.000 1.536 54 N CA -2.335 50.766 53.050 0.085 0.000 0.877 54 N CB 1.519 40.083 38.487 0.127 0.000 1.190 54 N HN 0.113 nan 8.380 nan 0.000 0.492 55 P HA -0.141 nan 4.420 nan 0.000 0.216 55 P C 1.207 178.501 177.300 -0.011 0.000 1.150 55 P CA 1.015 64.109 63.100 -0.011 0.000 0.837 55 P CB 0.683 32.365 31.700 -0.029 0.000 0.786 56 R N -0.308 120.186 120.500 -0.011 0.000 2.092 56 R HA 0.005 4.347 4.340 0.003 0.000 0.231 56 R C 2.486 178.738 176.300 -0.079 0.000 1.119 56 R CA 1.480 57.483 56.100 -0.162 0.000 0.970 56 R CB -0.750 29.187 30.300 -0.605 0.000 0.864 56 R HN 0.144 nan 8.270 nan 0.000 0.440 57 A N 0.102 122.940 122.820 0.030 0.000 1.930 57 A HA -0.047 4.275 4.320 0.003 0.000 0.215 57 A C 2.219 179.819 177.584 0.026 0.000 1.176 57 A CA 0.848 52.916 52.037 0.052 0.000 0.632 57 A CB -0.297 18.785 19.000 0.137 0.000 0.819 57 A HN 0.107 nan 8.150 nan 0.000 0.445 58 V N 0.514 120.441 119.914 0.022 0.000 2.255 58 V HA -0.281 3.841 4.120 0.003 0.000 0.247 58 V C 2.616 178.706 176.094 -0.008 0.000 1.051 58 V CA 2.477 64.782 62.300 0.008 0.000 1.018 58 V CB -0.610 31.210 31.823 -0.005 0.000 0.641 58 V HN 0.546 nan 8.190 nan 0.000 0.445 59 K N 0.692 121.077 120.400 -0.025 0.000 2.074 59 K HA -0.187 4.135 4.320 0.003 0.000 0.209 59 K C 1.881 178.462 176.600 -0.031 0.000 1.048 59 K CA 1.652 57.919 56.287 -0.033 0.000 0.926 59 K CB -0.313 32.157 32.500 -0.051 0.000 0.713 59 K HN 0.284 nan 8.250 nan 0.000 0.444 60 K N -0.508 119.871 120.400 -0.035 0.000 2.444 60 K HA 0.047 4.369 4.320 0.003 0.000 0.193 60 K C 0.264 176.847 176.600 -0.028 0.000 1.024 60 K CA 0.508 56.773 56.287 -0.036 0.000 1.077 60 K CB -0.865 31.607 32.500 -0.046 0.000 0.833 60 K HN 0.339 nan 8.250 nan 0.000 0.517 61 C N 2.347 121.637 119.300 -0.016 0.000 3.563 61 C HA -0.170 4.291 4.460 0.003 0.000 0.284 61 C C 0.143 175.120 174.990 -0.021 0.000 1.356 61 C CA 0.717 59.729 59.018 -0.010 0.000 2.166 61 C CB -2.524 25.210 27.740 -0.010 0.000 1.399 61 C HN 0.452 nan 8.230 nan 0.000 0.583 62 T N 0.133 114.675 114.554 -0.019 0.000 2.906 62 T HA 0.494 4.846 4.350 0.003 0.000 0.295 62 T C 0.933 175.621 174.700 -0.020 0.000 1.075 62 T CA -0.027 62.044 62.100 -0.049 0.000 1.005 62 T CB 1.539 70.363 68.868 -0.074 0.000 1.136 62 T HN 0.670 nan 8.240 nan 0.000 0.498 63 R N 1.224 121.679 120.500 -0.074 0.000 2.082 63 R HA -0.043 4.299 4.340 0.003 0.000 0.234 63 R C -0.132 176.277 176.300 0.182 0.000 1.136 63 R CA 1.803 57.911 56.100 0.014 0.000 0.935 63 R CB -0.093 30.148 30.300 -0.098 0.000 0.842 63 R HN 0.684 nan 8.270 nan 0.000 0.430 64 Y N -3.858 116.510 120.300 0.112 0.000 2.615 64 Y HA 0.380 4.932 4.550 0.003 0.000 0.341 64 Y C 0.448 176.408 175.900 0.101 0.000 1.089 64 Y CA -1.410 56.771 58.100 0.135 0.000 1.049 64 Y CB 0.695 39.245 38.460 0.151 0.000 1.296 64 Y HN -0.275 nan 8.280 nan 0.000 0.470 65 I N 0.906 121.703 120.570 0.378 0.000 2.260 65 I HA -0.071 4.101 4.170 0.003 0.000 0.237 65 I C 0.903 177.224 176.117 0.340 0.000 1.075 65 I CA 1.237 62.684 61.300 0.245 0.000 1.376 65 I CB -0.624 37.477 38.000 0.168 0.000 1.107 65 I HN 0.772 nan 8.210 nan 0.000 0.420 66 D N -0.303 120.318 120.400 0.368 0.000 2.716 66 D HA 0.103 4.745 4.640 0.003 0.000 0.273 66 D C 0.681 177.069 176.300 0.147 0.000 1.024 66 D CA 0.608 54.761 54.000 0.256 0.000 0.944 66 D CB 0.764 41.660 40.800 0.160 0.000 1.186 66 D HN 0.393 nan 8.370 nan 0.000 0.485 67 C N -0.431 118.834 119.300 -0.058 0.000 3.285 67 C HA 0.592 5.054 4.460 0.003 0.000 0.320 67 C C -0.501 174.100 174.990 -0.648 0.000 1.411 67 C CA -1.113 57.602 59.018 -0.505 0.000 1.429 67 C CB 1.919 29.514 27.740 -0.242 0.000 1.812 67 C HN 0.020 nan 8.230 nan 0.000 0.454 68 D N 0.666 120.630 120.400 -0.727 0.000 2.339 68 D HA 0.177 4.819 4.640 0.003 0.000 0.256 68 D C 0.715 176.998 176.300 -0.028 0.000 1.214 68 D CA -0.262 53.569 54.000 -0.282 0.000 0.877 68 D CB 1.051 41.761 40.800 -0.150 0.000 1.111 68 D HN 0.647 nan 8.370 nan 0.000 0.478 69 L N 5.104 126.383 121.223 0.094 0.000 2.131 69 L HA -0.062 4.280 4.340 0.003 0.000 0.210 69 L C 1.311 178.305 176.870 0.207 0.000 1.092 69 L CA 1.472 56.383 54.840 0.118 0.000 0.759 69 L CB -0.612 41.522 42.059 0.124 0.000 0.903 69 L HN 0.335 nan 8.230 nan 0.000 0.435 70 N N 0.453 119.239 118.700 0.144 0.000 2.434 70 N HA -0.035 4.707 4.740 0.003 0.000 0.196 70 N C 0.557 176.109 175.510 0.070 0.000 1.183 70 N CA 0.299 53.408 53.050 0.099 0.000 0.849 70 N CB -0.075 38.422 38.487 0.018 0.000 0.992 70 N HN 0.596 nan 8.380 nan 0.000 0.460 71 R N -0.319 120.253 120.500 0.119 0.000 2.592 71 R HA 0.261 4.603 4.340 0.003 0.000 0.439 71 R C 0.381 176.768 176.300 0.144 0.000 0.995 71 R CA -0.025 56.157 56.100 0.137 0.000 1.141 71 R CB -0.702 29.647 30.300 0.081 0.000 1.495 71 R HN 0.205 nan 8.270 nan 0.000 0.579 72 I N -3.536 117.127 120.570 0.156 0.000 3.966 72 I HA 0.459 4.631 4.170 0.003 0.000 0.324 72 I C -0.723 175.347 176.117 -0.078 0.000 1.517 72 I CA -0.643 60.660 61.300 0.005 0.000 1.117 72 I CB 0.375 38.308 38.000 -0.112 0.000 1.190 72 I HN -0.150 nan 8.210 nan 0.000 0.466 73 F N 4.125 124.092 119.950 0.028 0.000 2.669 73 F HA 0.299 4.828 4.527 0.003 0.000 0.353 73 F C 0.115 175.936 175.800 0.036 0.000 1.192 73 F CA -0.620 57.398 58.000 0.029 0.000 1.317 73 F CB -0.431 38.597 39.000 0.048 0.000 1.652 73 F HN 0.343 nan 8.300 nan 0.000 0.608 74 D N -1.292 119.161 120.400 0.090 0.000 2.566 74 D HA 0.206 4.848 4.640 0.003 0.000 0.254 74 D C 0.873 177.191 176.300 0.029 0.000 1.090 74 D CA -0.791 53.254 54.000 0.075 0.000 1.034 74 D CB 0.609 41.450 40.800 0.068 0.000 1.434 74 D HN -0.050 nan 8.370 nan 0.000 0.509 75 L N 0.204 121.446 121.223 0.032 0.000 2.051 75 L HA -0.169 4.173 4.340 0.003 0.000 0.214 75 L C 1.954 178.825 176.870 0.002 0.000 1.076 75 L CA 2.095 56.947 54.840 0.019 0.000 0.758 75 L CB -0.858 41.214 42.059 0.021 0.000 0.890 75 L HN 0.753 nan 8.230 nan 0.000 0.433 76 E N -0.964 119.235 120.200 -0.001 0.000 2.023 76 E HA -0.233 4.119 4.350 0.003 0.000 0.196 76 E C 1.827 178.410 176.600 -0.029 0.000 1.003 76 E CA 1.553 57.947 56.400 -0.010 0.000 0.809 76 E CB -0.023 29.673 29.700 -0.007 0.000 0.755 76 E HN 0.623 nan 8.360 nan 0.000 0.449 77 N N 0.325 118.995 118.700 -0.051 0.000 2.207 77 N HA -0.066 4.675 4.740 0.003 0.000 0.182 77 N C 2.108 177.548 175.510 -0.115 0.000 1.020 77 N CA 0.599 53.594 53.050 -0.092 0.000 0.858 77 N CB -0.106 38.299 38.487 -0.136 0.000 0.991 77 N HN 0.220 nan 8.380 nan 0.000 0.427 78 L N 0.304 121.459 121.223 -0.114 0.000 2.362 78 L HA -0.006 4.336 4.340 0.003 0.000 0.219 78 L C 1.805 178.653 176.870 -0.037 0.000 1.134 78 L CA 0.775 55.549 54.840 -0.111 0.000 0.807 78 L CB -0.244 41.773 42.059 -0.071 0.000 0.927 78 L HN 0.187 nan 8.230 nan 0.000 0.447 79 G N -0.106 108.683 108.800 -0.018 0.000 3.453 79 G HA2 0.088 4.050 3.960 0.003 0.000 0.263 79 G HA3 0.088 4.050 3.960 0.003 0.000 0.263 79 G C 0.258 175.160 174.900 0.003 0.000 1.060 79 G CA -0.363 44.742 45.100 0.008 0.000 0.793 79 G HN 0.281 nan 8.290 nan 0.000 0.532 80 K N 0.494 120.887 120.400 -0.012 0.000 2.144 80 K HA 0.468 4.789 4.320 0.003 0.000 0.270 80 K C -0.071 176.529 176.600 -0.001 0.000 1.005 80 K CA -0.814 55.468 56.287 -0.009 0.000 0.932 80 K CB 1.724 34.212 32.500 -0.020 0.000 1.021 80 K HN -0.068 nan 8.250 nan 0.000 0.462 81 K N 2.286 122.687 120.400 0.003 0.000 2.484 81 K HA -0.055 4.267 4.320 0.003 0.000 0.280 81 K C -0.102 176.502 176.600 0.007 0.000 1.013 81 K CA -0.217 56.075 56.287 0.009 0.000 1.029 81 K CB 0.386 32.890 32.500 0.007 0.000 0.902 81 K HN 0.625 nan 8.250 nan 0.000 0.481 82 M N 3.639 123.249 119.600 0.017 0.000 2.238 82 M HA 0.041 4.523 4.480 0.003 0.000 0.350 82 M C -0.508 175.799 176.300 0.012 0.000 1.321 82 M CA 1.052 56.361 55.300 0.015 0.000 1.097 82 M CB 0.755 33.376 32.600 0.035 0.000 1.713 82 M HN 0.576 nan 8.290 nan 0.000 0.455 83 S N 2.125 117.830 115.700 0.009 0.000 2.688 83 S HA 0.516 4.988 4.470 0.003 0.000 0.275 83 S C -0.030 174.580 174.600 0.016 0.000 1.175 83 S CA -0.654 57.552 58.200 0.011 0.000 0.818 83 S CB 1.164 64.369 63.200 0.008 0.000 1.157 83 S HN 0.762 nan 8.310 nan 0.000 0.482 84 E N 0.736 120.948 120.200 0.019 0.000 2.364 84 E HA 0.104 4.456 4.350 0.003 0.000 0.196 84 E C 0.592 177.210 176.600 0.029 0.000 0.990 84 E CA 0.467 56.884 56.400 0.028 0.000 0.886 84 E CB -0.125 29.591 29.700 0.027 0.000 0.866 84 E HN 0.537 nan 8.360 nan 0.000 0.493 85 D N 0.762 121.175 120.400 0.021 0.000 2.178 85 D HA -0.048 4.594 4.640 0.003 0.000 0.202 85 D C 0.862 177.173 176.300 0.020 0.000 0.974 85 D CA 0.312 54.324 54.000 0.020 0.000 0.841 85 D CB 0.074 40.882 40.800 0.014 0.000 0.953 85 D HN 0.154 nan 8.370 nan 0.000 0.478 86 L N 2.234 123.464 121.223 0.012 0.000 2.559 86 L HA 0.034 4.376 4.340 0.003 0.000 0.282 86 L C -1.855 175.024 176.870 0.015 0.000 1.232 86 L CA -1.273 53.568 54.840 0.002 0.000 0.885 86 L CB -0.390 41.659 42.059 -0.016 0.000 1.131 86 L HN -0.185 nan 8.230 nan 0.000 0.498 87 P HA -0.148 nan 4.420 nan 0.000 0.267 87 P C 0.259 177.590 177.300 0.052 0.000 1.195 87 P CA 0.088 63.213 63.100 0.041 0.000 0.773 87 P CB 0.331 32.039 31.700 0.014 0.000 0.837 88 Y N 2.630 122.937 120.300 0.011 0.000 2.102 88 Y HA -0.311 4.241 4.550 0.003 0.000 0.280 88 Y C 1.940 177.841 175.900 0.002 0.000 1.178 88 Y CA 2.181 60.289 58.100 0.014 0.000 1.146 88 Y CB -0.622 37.857 38.460 0.032 0.000 0.968 88 Y HN 0.366 nan 8.280 nan 0.000 0.504 89 E N -0.346 119.705 120.200 -0.248 0.000 2.072 89 E HA -0.144 4.208 4.350 0.003 0.000 0.191 89 E C 2.391 178.801 176.600 -0.316 0.000 0.985 89 E CA 1.561 57.753 56.400 -0.346 0.000 0.801 89 E CB -0.602 29.035 29.700 -0.106 0.000 0.750 89 E HN 0.349 nan 8.360 nan 0.000 0.452 90 V N 1.223 121.008 119.914 -0.216 0.000 2.278 90 V HA -0.362 3.760 4.120 0.003 0.000 0.251 90 V C 2.469 178.419 176.094 -0.239 0.000 1.062 90 V CA 2.431 64.604 62.300 -0.212 0.000 1.038 90 V CB -0.548 31.195 31.823 -0.133 0.000 0.646 90 V HN 0.291 nan 8.190 nan 0.000 0.447 91 R N 0.205 120.578 120.500 -0.212 0.000 2.092 91 R HA -0.210 4.132 4.340 0.003 0.000 0.231 91 R C 2.334 178.495 176.300 -0.232 0.000 1.119 91 R CA 1.887 57.881 56.100 -0.177 0.000 0.970 91 R CB -0.366 29.878 30.300 -0.092 0.000 0.864 91 R HN 0.345 nan 8.270 nan 0.000 0.440 92 R N 0.816 121.088 120.500 -0.379 0.000 2.096 92 R HA 0.023 4.365 4.340 0.003 0.000 0.235 92 R C 2.058 178.226 176.300 -0.220 0.000 1.127 92 R CA 1.832 57.735 56.100 -0.330 0.000 0.968 92 R CB -0.778 29.196 30.300 -0.542 0.000 0.861 92 R HN 0.402 nan 8.270 nan 0.000 0.440 93 A N 0.418 123.046 122.820 -0.319 0.000 1.902 93 A HA -0.194 4.128 4.320 0.003 0.000 0.217 93 A C 2.030 179.374 177.584 -0.401 0.000 1.181 93 A CA 1.565 53.308 52.037 -0.490 0.000 0.623 93 A CB -0.519 17.916 19.000 -0.942 0.000 0.818 93 A HN 0.515 nan 8.150 nan 0.000 0.443 94 Q N -0.571 119.003 119.800 -0.377 0.000 2.170 94 Q HA -0.201 4.141 4.340 0.003 0.000 0.203 94 Q C 1.922 177.552 176.000 -0.617 0.000 0.976 94 Q CA 1.488 57.007 55.803 -0.472 0.000 0.858 94 Q CB -0.180 28.366 28.738 -0.319 0.000 0.907 94 Q HN 0.769 nan 8.270 nan 0.000 0.433 95 E N 0.680 120.717 120.200 -0.270 0.000 2.028 95 E HA -0.139 4.213 4.350 0.003 0.000 0.191 95 E C 2.046 178.624 176.600 -0.036 0.000 0.988 95 E CA 0.786 57.126 56.400 -0.101 0.000 0.799 95 E CB -0.059 29.645 29.700 0.008 0.000 0.755 95 E HN 0.323 nan 8.360 nan 0.000 0.447 96 I N 1.609 122.199 120.570 0.034 0.000 2.335 96 I HA -0.281 3.891 4.170 0.003 0.000 0.251 96 I C 2.317 178.549 176.117 0.192 0.000 1.129 96 I CA 0.918 62.306 61.300 0.146 0.000 1.402 96 I CB -0.304 37.815 38.000 0.197 0.000 1.069 96 I HN 0.118 nan 8.210 nan 0.000 0.424 97 N N 0.685 119.446 118.700 0.103 0.000 2.142 97 N HA -0.183 4.559 4.740 0.003 0.000 0.186 97 N C 1.867 177.433 175.510 0.094 0.000 1.023 97 N CA 1.636 54.755 53.050 0.114 0.000 0.852 97 N CB -0.206 38.286 38.487 0.008 0.000 0.998 97 N HN 0.441 nan 8.380 nan 0.000 0.424 98 H N -0.960 118.145 119.070 0.057 0.000 2.462 98 H HA 0.015 4.573 4.556 0.003 0.000 0.292 98 H C 1.379 176.683 175.328 -0.040 0.000 1.049 98 H CA 0.340 56.396 56.048 0.013 0.000 1.334 98 H CB 0.321 30.083 29.762 0.001 0.000 1.404 98 H HN 0.138 nan 8.280 nan 0.000 0.544 99 L N -0.455 120.771 121.223 0.006 0.000 2.023 99 L HA -0.098 4.244 4.340 0.003 0.000 0.205 99 L C 1.333 177.912 176.870 -0.485 0.000 1.073 99 L CA 1.791 56.462 54.840 -0.282 0.000 0.745 99 L CB -0.607 41.191 42.059 -0.434 0.000 0.900 99 L HN 0.300 nan 8.230 nan 0.000 0.435 100 F N -1.469 118.409 119.950 -0.119 0.000 2.706 100 F HA 0.275 4.804 4.527 0.003 0.000 0.308 100 F C 1.607 177.417 175.800 0.018 0.000 1.095 100 F CA 0.088 57.969 58.000 -0.199 0.000 1.244 100 F CB 0.039 38.866 39.000 -0.288 0.000 1.063 100 F HN -0.013 nan 8.300 nan 0.000 0.582 101 G N 0.418 109.338 108.800 0.200 0.000 3.227 101 G HA2 0.298 4.260 3.960 0.003 0.000 0.171 101 G HA3 0.298 4.260 3.960 0.003 0.000 0.171 101 G C -2.361 172.623 174.900 0.140 0.000 1.463 101 G CA -0.667 44.539 45.100 0.177 0.000 1.016 101 G HN -0.210 nan 8.290 nan 0.000 0.594 102 P HA 0.164 nan 4.420 nan 0.000 0.269 102 P C -0.536 176.834 177.300 0.117 0.000 1.215 102 P CA -0.185 62.998 63.100 0.139 0.000 0.780 102 P CB 0.864 32.637 31.700 0.122 0.000 0.898 103 K N 1.701 122.178 120.400 0.129 0.000 2.448 103 K HA -0.039 4.282 4.320 0.003 0.000 0.278 103 K C -0.007 176.634 176.600 0.068 0.000 1.009 103 K CA 0.352 56.702 56.287 0.106 0.000 0.995 103 K CB -0.270 32.314 32.500 0.141 0.000 0.917 103 K HN 0.385 nan 8.250 nan 0.000 0.481 104 D N 0.408 120.831 120.400 0.039 0.000 3.077 104 D HA -0.161 4.481 4.640 0.003 0.000 0.212 104 D C -0.737 175.569 176.300 0.010 0.000 1.125 104 D CA 1.132 55.140 54.000 0.014 0.000 0.970 104 D CB -1.204 39.608 40.800 0.020 0.000 1.110 104 D HN 0.386 nan 8.370 nan 0.000 0.419 105 S N -1.009 114.703 115.700 0.020 0.000 2.608 105 S HA 0.386 4.858 4.470 0.003 0.000 0.291 105 S C 1.218 175.819 174.600 0.001 0.000 1.146 105 S CA -0.445 57.764 58.200 0.015 0.000 1.043 105 S CB 1.524 64.743 63.200 0.032 0.000 1.037 105 S HN 0.003 nan 8.310 nan 0.000 0.520 106 E N 1.329 121.524 120.200 -0.007 0.000 2.209 106 E HA -0.127 4.225 4.350 0.003 0.000 0.196 106 E C 0.427 177.016 176.600 -0.018 0.000 0.993 106 E CA 1.489 57.877 56.400 -0.020 0.000 0.819 106 E CB -0.071 29.617 29.700 -0.020 0.000 0.745 106 E HN 0.754 nan 8.360 nan 0.000 0.477 107 D N -0.474 119.927 120.400 0.002 0.000 2.525 107 D HA 0.026 4.668 4.640 0.003 0.000 0.229 107 D C -0.146 176.185 176.300 0.051 0.000 1.202 107 D CA -0.328 53.676 54.000 0.008 0.000 0.828 107 D CB -0.097 40.704 40.800 0.002 0.000 1.008 107 D HN 0.009 nan 8.370 nan 0.000 0.493 108 S N -0.956 114.784 115.700 0.066 0.000 2.669 108 S HA 0.342 4.814 4.470 0.003 0.000 0.270 108 S C 0.073 174.783 174.600 0.182 0.000 1.225 108 S CA -0.838 57.448 58.200 0.144 0.000 0.991 108 S CB 0.504 63.768 63.200 0.106 0.000 0.987 108 S HN 0.068 nan 8.310 nan 0.000 0.552 109 Y N 1.672 122.002 120.300 0.050 0.000 2.683 109 Y HA 0.028 4.579 4.550 0.003 0.000 0.340 109 Y C 1.677 177.569 175.900 -0.015 0.000 1.245 109 Y CA 0.076 58.200 58.100 0.040 0.000 1.485 109 Y CB 0.173 38.684 38.460 0.085 0.000 1.328 109 Y HN 0.745 nan 8.280 nan 0.000 0.603 110 D N 2.059 122.450 120.400 -0.015 0.000 2.091 110 D HA -0.028 4.614 4.640 0.003 0.000 0.199 110 D C 0.169 176.511 176.300 0.070 0.000 0.980 110 D CA 1.599 55.601 54.000 0.004 0.000 0.831 110 D CB 0.291 41.082 40.800 -0.015 0.000 0.987 110 D HN 0.337 nan 8.370 nan 0.000 0.460 111 I N 0.799 121.399 120.570 0.051 0.000 2.545 111 I HA 0.361 4.533 4.170 0.003 0.000 0.292 111 I C -0.571 175.450 176.117 -0.160 0.000 1.040 111 I CA -0.620 60.654 61.300 -0.044 0.000 1.068 111 I CB 2.755 40.709 38.000 -0.076 0.000 1.251 111 I HN -0.250 nan 8.210 nan 0.000 0.424 112 I N 5.182 125.552 120.570 -0.333 0.000 2.466 112 I HA 0.380 4.552 4.170 0.003 0.000 0.289 112 I C -1.115 174.699 176.117 -0.505 0.000 1.026 112 I CA -0.437 60.586 61.300 -0.461 0.000 1.078 112 I CB 1.856 39.498 38.000 -0.597 0.000 1.249 112 I HN 0.311 nan 8.210 nan 0.000 0.429 113 F N 3.738 123.614 119.950 -0.123 0.000 2.415 113 F HA 0.351 4.880 4.527 0.004 0.000 0.348 113 F C 0.143 175.943 175.800 -0.000 0.000 1.119 113 F CA -0.546 57.456 58.000 0.004 0.000 1.069 113 F CB 0.978 40.014 39.000 0.061 0.000 1.124 113 F HN 0.331 nan 8.300 nan 0.000 0.472 114 D N 4.098 124.650 120.400 0.252 0.000 2.425 114 D HA 0.428 5.070 4.640 0.003 0.000 0.240 114 D C -1.058 175.411 176.300 0.283 0.000 1.080 114 D CA -0.285 53.865 54.000 0.250 0.000 0.836 114 D CB 0.927 41.891 40.800 0.273 0.000 1.125 114 D HN 0.372 nan 8.370 nan 0.000 0.525 115 L N 4.372 125.675 121.223 0.133 0.000 2.292 115 L HA 0.470 4.812 4.340 0.003 0.000 0.284 115 L C 0.373 177.183 176.870 -0.100 0.000 1.065 115 L CA -0.559 54.356 54.840 0.124 0.000 0.806 115 L CB 1.029 43.175 42.059 0.146 0.000 1.175 115 L HN 0.379 nan 8.230 nan 0.000 0.431 116 H N 1.864 121.042 119.070 0.181 0.000 2.946 116 H HA 0.480 5.038 4.556 0.003 0.000 0.365 116 H C -1.113 174.312 175.328 0.161 0.000 1.197 116 H CA -0.881 55.279 56.048 0.187 0.000 1.131 116 H CB 2.409 32.308 29.762 0.228 0.000 1.849 116 H HN 0.564 nan 8.280 nan 0.000 0.555 117 N N -0.527 118.334 118.700 0.268 0.000 2.265 117 N HA 0.358 5.100 4.740 0.003 0.000 0.300 117 N C -0.905 174.704 175.510 0.166 0.000 1.148 117 N CA -0.538 52.619 53.050 0.179 0.000 0.772 117 N CB 2.796 41.347 38.487 0.107 0.000 1.434 117 N HN 0.445 nan 8.380 nan 0.000 0.481 118 T N -1.954 112.682 114.554 0.136 0.000 2.907 118 T HA 0.324 4.676 4.350 0.003 0.000 0.292 118 T C 0.727 175.459 174.700 0.052 0.000 1.043 118 T CA -0.592 61.571 62.100 0.104 0.000 1.003 118 T CB 1.163 70.172 68.868 0.234 0.000 1.084 118 T HN 0.599 nan 8.240 nan 0.000 0.483 119 T N 0.566 115.128 114.554 0.014 0.000 3.129 119 T HA 0.258 4.610 4.350 0.003 0.000 0.251 119 T C 0.607 175.318 174.700 0.018 0.000 1.117 119 T CA -0.204 61.901 62.100 0.010 0.000 1.034 119 T CB -0.188 68.678 68.868 -0.004 0.000 0.968 119 T HN 0.390 nan 8.240 nan 0.000 0.526 120 S N 2.634 118.350 115.700 0.027 0.000 2.610 120 S HA 0.361 4.833 4.470 0.003 0.000 0.273 120 S C 0.149 174.728 174.600 -0.035 0.000 1.274 120 S CA -0.753 57.440 58.200 -0.012 0.000 1.023 120 S CB 0.812 63.993 63.200 -0.031 0.000 0.962 120 S HN 0.442 nan 8.310 nan 0.000 0.523 121 N N 1.581 120.244 118.700 -0.062 0.000 2.819 121 N HA 0.189 4.931 4.740 0.003 0.000 0.284 121 N C 0.166 175.649 175.510 -0.045 0.000 1.196 121 N CA 0.212 53.241 53.050 -0.036 0.000 1.114 121 N CB -0.412 38.056 38.487 -0.032 0.000 1.437 121 N HN 0.576 nan 8.380 nan 0.000 0.518 122 M N 0.400 120.007 119.600 0.011 0.000 2.379 122 M HA 0.256 4.737 4.480 0.003 0.000 0.265 122 M C 1.112 177.646 176.300 0.390 0.000 1.095 122 M CA 0.102 55.484 55.300 0.138 0.000 1.075 122 M CB 0.344 32.908 32.600 -0.060 0.000 1.443 122 M HN 0.505 nan 8.290 nan 0.000 0.519 123 G N 0.664 109.596 108.800 0.221 0.000 2.641 123 G HA2 -0.271 3.691 3.960 0.003 0.000 0.254 123 G HA3 -0.271 3.691 3.960 0.003 0.000 0.254 123 G C -0.358 174.647 174.900 0.174 0.000 1.315 123 G CA -0.606 44.608 45.100 0.190 0.000 0.907 123 G HN 0.437 nan 8.290 nan 0.000 0.572 124 C N 0.783 120.142 119.300 0.099 0.000 2.638 124 C HA 0.535 4.997 4.460 0.003 0.000 0.410 124 C C 1.028 176.056 174.990 0.063 0.000 1.404 124 C CA 0.777 59.826 59.018 0.052 0.000 1.651 124 C CB -1.194 26.531 27.740 -0.025 0.000 2.495 124 C HN 0.799 nan 8.230 nan 0.000 0.606 125 T N 5.457 120.067 114.554 0.093 0.000 2.841 125 T HA 0.528 4.880 4.350 0.003 0.000 0.285 125 T C -0.464 174.260 174.700 0.040 0.000 0.991 125 T CA -0.353 61.812 62.100 0.108 0.000 0.966 125 T CB 0.851 69.856 68.868 0.228 0.000 0.962 125 T HN 0.376 nan 8.240 nan 0.000 0.438 126 L N 3.605 124.770 121.223 -0.096 0.000 2.295 126 L HA 0.610 4.952 4.340 0.003 0.000 0.285 126 L C -0.304 176.539 176.870 -0.045 0.000 1.035 126 L CA -0.805 53.855 54.840 -0.301 0.000 0.806 126 L CB 1.232 42.659 42.059 -1.053 0.000 1.214 126 L HN 0.512 nan 8.230 nan 0.000 0.426 127 I N 4.354 125.011 120.570 0.145 0.000 2.355 127 I HA 0.275 4.447 4.170 0.003 0.000 0.288 127 I C -0.792 175.585 176.117 0.434 0.000 0.999 127 I CA -0.622 60.889 61.300 0.350 0.000 1.163 127 I CB 1.858 40.095 38.000 0.394 0.000 1.316 127 I HN 0.343 nan 8.210 nan 0.000 0.454 128 L N 6.932 128.408 121.223 0.423 0.000 2.296 128 L HA 0.353 4.695 4.340 0.003 0.000 0.286 128 L C 0.778 177.751 176.870 0.171 0.000 1.023 128 L CA 0.419 55.483 54.840 0.374 0.000 0.812 128 L CB 1.074 43.354 42.059 0.367 0.000 1.223 128 L HN 0.532 nan 8.230 nan 0.000 0.421 129 E N 1.723 121.998 120.200 0.126 0.000 2.340 129 E HA 0.044 4.396 4.350 0.003 0.000 0.194 129 E C -0.544 176.077 176.600 0.035 0.000 0.996 129 E CA 0.313 56.756 56.400 0.071 0.000 0.869 129 E CB 0.602 30.349 29.700 0.079 0.000 0.835 129 E HN 0.577 nan 8.360 nan 0.000 0.493 130 D N -0.105 120.314 120.400 0.032 0.000 2.476 130 D HA 0.038 4.680 4.640 0.003 0.000 0.251 130 D C 0.552 176.856 176.300 0.007 0.000 1.291 130 D CA -0.299 53.711 54.000 0.016 0.000 0.939 130 D CB 1.374 42.185 40.800 0.019 0.000 1.221 130 D HN -0.106 nan 8.370 nan 0.000 0.567 131 S N 3.386 119.089 115.700 0.006 0.000 2.515 131 S HA -0.052 4.420 4.470 0.003 0.000 0.231 131 S C 1.262 175.860 174.600 -0.004 0.000 0.987 131 S CA 0.333 58.535 58.200 0.002 0.000 0.936 131 S CB -0.024 63.178 63.200 0.003 0.000 0.766 131 S HN 0.512 nan 8.310 nan 0.000 0.528 132 R N 1.055 121.556 120.500 0.002 0.000 2.334 132 R HA 0.261 4.603 4.340 0.003 0.000 0.216 132 R C 0.185 176.495 176.300 0.017 0.000 0.905 132 R CA -0.132 55.971 56.100 0.006 0.000 1.064 132 R CB -0.188 30.117 30.300 0.008 0.000 1.046 132 R HN 0.278 nan 8.270 nan 0.000 0.508 133 N N 2.283 120.993 118.700 0.017 0.000 2.466 133 N HA -0.010 4.731 4.740 0.003 0.000 0.263 133 N C 0.167 175.687 175.510 0.016 0.000 1.178 133 N CA 0.115 53.196 53.050 0.052 0.000 0.983 133 N CB 0.364 38.890 38.487 0.066 0.000 1.331 133 N HN 0.136 nan 8.380 nan 0.000 0.500 134 N N 2.325 121.052 118.700 0.046 0.000 2.094 134 N HA -0.215 4.526 4.740 0.003 0.000 0.191 134 N C 1.355 176.858 175.510 -0.012 0.000 1.023 134 N CA 0.980 54.042 53.050 0.021 0.000 0.857 134 N CB -0.361 38.161 38.487 0.059 0.000 1.013 134 N HN 0.538 nan 8.380 nan 0.000 0.426 135 F N 1.772 121.624 119.950 -0.163 0.000 2.095 135 F HA -0.095 4.434 4.527 0.003 0.000 0.298 135 F C 2.209 177.773 175.800 -0.394 0.000 1.104 135 F CA 1.191 58.991 58.000 -0.333 0.000 1.232 135 F CB -0.406 38.173 39.000 -0.702 0.000 0.987 135 F HN -0.051 nan 8.300 nan 0.000 0.475 136 L N -0.365 120.624 121.223 -0.391 0.000 2.109 136 L HA -0.188 4.153 4.340 0.003 0.000 0.207 136 L C 2.411 178.760 176.870 -0.867 0.000 1.086 136 L CA 1.103 55.506 54.840 -0.729 0.000 0.760 136 L CB -0.603 41.089 42.059 -0.611 0.000 0.910 136 L HN 0.157 nan 8.230 nan 0.000 0.437 137 I N -0.702 119.578 120.570 -0.484 0.000 2.361 137 I HA -0.278 3.894 4.170 0.003 0.000 0.251 137 I C 2.649 178.613 176.117 -0.256 0.000 1.133 137 I CA 1.035 62.160 61.300 -0.292 0.000 1.413 137 I CB -0.270 37.644 38.000 -0.143 0.000 1.073 137 I HN 0.359 nan 8.210 nan 0.000 0.424 138 Q N -0.005 119.579 119.800 -0.359 0.000 2.083 138 Q HA -0.168 4.173 4.340 0.003 0.000 0.198 138 Q C 2.262 177.791 176.000 -0.785 0.000 0.969 138 Q CA 1.366 56.949 55.803 -0.367 0.000 0.838 138 Q CB -0.288 28.296 28.738 -0.258 0.000 0.900 138 Q HN 0.555 nan 8.270 nan 0.000 0.436 139 M N -0.064 118.736 119.600 -1.333 0.000 2.108 139 M HA -0.173 4.309 4.480 0.003 0.000 0.261 139 M C 1.571 177.603 176.300 -0.446 0.000 1.066 139 M CA 1.537 55.831 55.300 -1.676 0.000 1.107 139 M CB -0.063 31.816 32.600 -1.202 0.000 1.356 139 M HN 0.033 nan 8.290 nan 0.000 0.406 140 F N -0.354 119.351 119.950 -0.408 0.000 2.146 140 F HA -0.171 4.358 4.527 0.003 0.000 0.298 140 F C 2.445 178.152 175.800 -0.154 0.000 1.096 140 F CA 1.611 59.492 58.000 -0.198 0.000 1.275 140 F CB -1.820 37.113 39.000 -0.111 0.000 1.008 140 F HN 0.388 nan 8.300 nan 0.000 0.480 141 H N -1.344 117.707 119.070 -0.030 0.000 2.387 141 H HA -0.247 4.311 4.556 0.003 0.000 0.299 141 H C 2.193 177.493 175.328 -0.047 0.000 1.099 141 H CA 2.098 58.118 56.048 -0.047 0.000 1.315 141 H CB -0.501 29.239 29.762 -0.037 0.000 1.380 141 H HN 0.242 nan 8.280 nan 0.000 0.513 142 Y N 0.166 120.372 120.300 -0.156 0.000 2.163 142 Y HA -0.126 4.425 4.550 0.003 0.000 0.288 142 Y C 2.204 178.018 175.900 -0.144 0.000 1.136 142 Y CA 1.789 59.830 58.100 -0.099 0.000 1.147 142 Y CB -0.216 38.227 38.460 -0.029 0.000 0.987 142 Y HN 0.204 nan 8.280 nan 0.000 0.509 143 I N 0.044 120.603 120.570 -0.019 0.000 2.179 143 I HA -0.315 3.857 4.170 0.003 0.000 0.242 143 I C 2.327 178.273 176.117 -0.284 0.000 1.088 143 I CA 1.500 62.744 61.300 -0.093 0.000 1.357 143 I CB -0.486 37.515 38.000 0.002 0.000 1.051 143 I HN 0.161 nan 8.210 nan 0.000 0.409 144 K N 0.535 120.773 120.400 -0.269 0.000 2.015 144 K HA -0.204 4.118 4.320 0.003 0.000 0.216 144 K C 2.130 178.499 176.600 -0.386 0.000 1.052 144 K CA 2.419 58.514 56.287 -0.320 0.000 0.937 144 K CB -0.445 31.873 32.500 -0.302 0.000 0.719 144 K HN 0.297 nan 8.250 nan 0.000 0.446 145 T N 0.586 114.858 114.554 -0.470 0.000 2.684 145 T HA -0.139 4.213 4.350 0.003 0.000 0.267 145 T C 2.110 176.542 174.700 -0.447 0.000 1.036 145 T CA 1.683 63.514 62.100 -0.449 0.000 1.148 145 T CB -0.268 68.315 68.868 -0.475 0.000 0.863 145 T HN 0.151 nan 8.240 nan 0.000 0.436 146 S N 1.029 116.355 115.700 -0.624 0.000 2.382 146 S HA 0.055 4.526 4.470 0.003 0.000 0.228 146 S C 1.969 176.186 174.600 -0.640 0.000 1.027 146 S CA 0.794 58.555 58.200 -0.732 0.000 0.991 146 S CB -0.383 62.113 63.200 -1.173 0.000 0.823 146 S HN 0.353 nan 8.310 nan 0.000 0.469 147 L N 1.099 121.999 121.223 -0.538 0.000 2.217 147 L HA 0.109 4.451 4.340 0.003 0.000 0.211 147 L C 1.253 177.996 176.870 -0.211 0.000 1.107 147 L CA -0.082 54.572 54.840 -0.309 0.000 0.783 147 L CB -0.642 41.274 42.059 -0.238 0.000 0.919 147 L HN 0.202 nan 8.230 nan 0.000 0.442 148 A N 1.179 123.859 122.820 -0.233 0.000 2.603 148 A HA 0.003 4.325 4.320 0.003 0.000 0.235 148 A C -1.147 176.362 177.584 -0.125 0.000 1.035 148 A CA -0.464 51.466 52.037 -0.178 0.000 0.755 148 A CB -0.392 18.499 19.000 -0.183 0.000 0.954 148 A HN 0.179 nan 8.150 nan 0.000 0.511 149 P HA 0.129 nan 4.420 nan 0.000 0.255 149 P C 0.023 177.259 177.300 -0.106 0.000 1.248 149 P CA -0.200 62.842 63.100 -0.098 0.000 0.807 149 P CB -0.078 31.581 31.700 -0.067 0.000 1.150 150 L N 2.692 123.850 121.223 -0.108 0.000 2.462 150 L HA 0.282 4.624 4.340 0.003 0.000 0.272 150 L C -2.332 174.429 176.870 -0.181 0.000 1.166 150 L CA -1.822 52.952 54.840 -0.110 0.000 0.880 150 L CB -0.336 41.675 42.059 -0.080 0.000 1.142 150 L HN -0.149 nan 8.230 nan 0.000 0.473 151 P HA 0.176 nan 4.420 nan 0.000 0.271 151 P C -1.183 175.832 177.300 -0.476 0.000 1.218 151 P CA -0.438 62.411 63.100 -0.417 0.000 0.780 151 P CB 0.845 32.289 31.700 -0.427 0.000 0.901 152 C N 3.716 122.621 119.300 -0.658 0.000 2.783 152 C HA 0.644 5.106 4.460 0.003 0.000 0.312 152 C C -1.565 173.000 174.990 -0.707 0.000 1.182 152 C CA -0.445 58.265 59.018 -0.514 0.000 1.432 152 C CB -0.143 27.398 27.740 -0.332 0.000 1.933 152 C HN 0.558 nan 8.230 nan 0.000 0.473 153 Y N 3.229 123.276 120.300 -0.423 0.000 2.462 153 Y HA 0.641 5.193 4.550 0.003 0.000 0.346 153 Y C -0.046 175.620 175.900 -0.389 0.000 0.976 153 Y CA -0.887 56.823 58.100 -0.650 0.000 1.044 153 Y CB 2.033 39.522 38.460 -1.618 0.000 1.230 153 Y HN 0.441 nan 8.280 nan 0.000 0.455 154 V N 3.425 123.336 119.914 -0.005 0.000 2.417 154 V HA 0.229 4.351 4.120 0.003 0.000 0.291 154 V C -1.257 175.077 176.094 0.400 0.000 1.024 154 V CA -0.951 61.438 62.300 0.148 0.000 0.861 154 V CB 1.145 33.070 31.823 0.169 0.000 0.985 154 V HN 0.596 nan 8.190 nan 0.000 0.436 155 Y N 6.049 126.514 120.300 0.275 0.000 2.335 155 Y HA 0.717 5.269 4.550 0.003 0.000 0.338 155 Y C -0.809 175.263 175.900 0.287 0.000 0.977 155 Y CA -1.474 56.837 58.100 0.352 0.000 1.114 155 Y CB 1.744 40.410 38.460 0.343 0.000 1.182 155 Y HN 0.595 nan 8.280 nan 0.000 0.463 156 L N 8.865 130.061 121.223 -0.045 0.000 2.294 156 L HA 0.509 4.851 4.340 0.003 0.000 0.283 156 L C -0.874 175.817 176.870 -0.298 0.000 1.015 156 L CA -0.591 54.192 54.840 -0.095 0.000 0.831 156 L CB 0.564 42.641 42.059 0.029 0.000 1.217 156 L HN 0.615 nan 8.230 nan 0.000 0.420 157 I N 1.663 122.071 120.570 -0.271 0.000 2.317 157 I HA 0.541 4.713 4.170 0.003 0.000 0.286 157 I C -0.452 175.599 176.117 -0.110 0.000 1.119 157 I CA -0.199 60.953 61.300 -0.247 0.000 1.228 157 I CB 0.117 37.970 38.000 -0.245 0.000 1.476 157 I HN 0.572 nan 8.210 nan 0.000 0.514 158 E N 2.619 122.787 120.200 -0.053 0.000 2.266 158 E HA 0.389 4.741 4.350 0.003 0.000 0.268 158 E C -0.864 175.782 176.600 0.077 0.000 0.879 158 E CA -0.668 55.730 56.400 -0.002 0.000 0.762 158 E CB 2.415 32.113 29.700 -0.003 0.000 1.199 158 E HN 0.584 nan 8.360 nan 0.000 0.422 159 H N 2.129 121.163 119.070 -0.060 0.000 4.970 159 H HA 0.257 4.815 4.556 0.003 0.000 0.107 159 H C -1.021 174.289 175.328 -0.030 0.000 1.317 159 H CA 0.556 56.577 56.048 -0.046 0.000 0.821 159 H CB -0.679 29.051 29.762 -0.054 0.000 1.632 159 H HN 0.397 nan 8.280 nan 0.000 0.236 160 P HA -0.297 nan 4.420 nan 0.000 0.240 160 P C 1.346 178.751 177.300 0.175 0.000 0.765 160 P CA 2.109 65.240 63.100 0.052 0.000 1.100 160 P CB -0.699 31.007 31.700 0.009 0.000 0.753 161 S N -0.164 115.715 115.700 0.299 0.000 2.436 161 S HA -0.135 4.336 4.470 0.003 0.000 0.215 161 S C 1.523 176.090 174.600 -0.055 0.000 1.047 161 S CA 1.292 59.550 58.200 0.097 0.000 1.086 161 S CB -1.316 61.927 63.200 0.072 0.000 1.072 161 S HN 0.237 nan 8.310 nan 0.000 0.411 162 L N 2.000 123.074 121.223 -0.248 0.000 5.068 162 L HA 0.033 4.375 4.340 0.003 0.000 0.261 162 L C 0.479 177.159 176.870 -0.316 0.000 1.516 162 L CA 0.632 55.296 54.840 -0.293 0.000 0.918 162 L CB -1.188 40.625 42.059 -0.410 0.000 1.459 162 L HN 0.140 nan 8.230 nan 0.000 0.397 163 K N 0.906 121.147 120.400 -0.265 0.000 2.397 163 K HA 0.397 4.719 4.320 0.003 0.000 0.253 163 K C -1.049 175.395 176.600 -0.260 0.000 0.932 163 K CA -0.818 55.241 56.287 -0.380 0.000 0.795 163 K CB 1.581 33.964 32.500 -0.195 0.000 1.159 163 K HN 0.021 nan 8.250 nan 0.000 0.424 164 Y N 0.715 121.038 120.300 0.039 0.000 2.376 164 Y HA 0.613 5.165 4.550 0.003 0.000 0.325 164 Y C 0.656 176.599 175.900 0.071 0.000 1.199 164 Y CA -0.729 57.406 58.100 0.059 0.000 1.206 164 Y CB 1.290 39.792 38.460 0.071 0.000 1.229 164 Y HN 0.715 nan 8.280 nan 0.000 0.480 165 A N -0.414 122.565 122.820 0.265 0.000 3.300 165 A HA -0.142 4.179 4.320 0.003 0.000 0.234 165 A C 0.416 178.193 177.584 0.322 0.000 1.310 165 A CA 0.527 52.732 52.037 0.279 0.000 1.123 165 A CB -2.767 16.387 19.000 0.257 0.000 1.143 165 A HN 1.250 nan 8.150 nan 0.000 0.853 166 T N -1.895 112.811 114.554 0.253 0.000 2.882 166 T HA 0.499 4.851 4.350 0.003 0.000 0.287 166 T C 1.688 176.260 174.700 -0.214 0.000 1.014 166 T CA 0.528 62.698 62.100 0.116 0.000 1.049 166 T CB 1.173 70.127 68.868 0.144 0.000 1.001 166 T HN 1.481 nan 8.240 nan 0.000 0.525 167 T N -0.193 114.123 114.554 -0.397 0.000 2.720 167 T HA -0.252 4.099 4.350 0.003 0.000 0.268 167 T C 1.850 176.230 174.700 -0.533 0.000 1.037 167 T CA 1.253 62.764 62.100 -0.982 0.000 1.144 167 T CB -0.565 68.079 68.868 -0.374 0.000 0.864 167 T HN 0.823 nan 8.240 nan 0.000 0.444 168 R N 1.795 122.185 120.500 -0.183 0.000 2.189 168 R HA 0.061 4.403 4.340 0.003 0.000 0.218 168 R C 2.517 178.744 176.300 -0.122 0.000 1.074 168 R CA 1.367 57.386 56.100 -0.135 0.000 0.991 168 R CB -0.851 29.421 30.300 -0.045 0.000 0.883 168 R HN 0.589 nan 8.270 nan 0.000 0.457 169 S N 1.176 116.818 115.700 -0.097 0.000 2.500 169 S HA -0.067 4.405 4.470 0.003 0.000 0.239 169 S C 1.905 176.493 174.600 -0.020 0.000 0.989 169 S CA 0.583 58.768 58.200 -0.024 0.000 0.951 169 S CB -0.530 62.693 63.200 0.038 0.000 0.759 169 S HN 0.353 nan 8.310 nan 0.000 0.523 170 I N 1.905 122.443 120.570 -0.054 0.000 2.185 170 I HA -0.199 3.973 4.170 0.003 0.000 0.246 170 I C 1.833 177.959 176.117 0.015 0.000 1.088 170 I CA 0.988 62.300 61.300 0.020 0.000 1.347 170 I CB -0.845 37.177 38.000 0.037 0.000 1.041 170 I HN 0.459 nan 8.210 nan 0.000 0.415 171 A N 0.480 123.280 122.820 -0.033 0.000 2.332 171 A HA 0.116 4.438 4.320 0.003 0.000 0.258 171 A C 1.275 178.808 177.584 -0.086 0.000 1.087 171 A CA -0.304 51.714 52.037 -0.033 0.000 0.802 171 A CB 0.374 19.337 19.000 -0.061 0.000 1.042 171 A HN 0.199 nan 8.150 nan 0.000 0.489 172 K N -0.468 119.840 120.400 -0.154 0.000 2.057 172 K HA -0.109 4.213 4.320 0.003 0.000 0.207 172 K C -0.678 175.609 176.600 -0.521 0.000 1.049 172 K CA 1.565 57.625 56.287 -0.378 0.000 0.931 172 K CB -0.174 32.000 32.500 -0.545 0.000 0.714 172 K HN 0.661 nan 8.250 nan 0.000 0.440 173 Y N 0.665 120.927 120.300 -0.064 0.000 2.863 173 Y HA 0.287 4.839 4.550 0.003 0.000 0.348 173 Y C -2.567 173.278 175.900 -0.092 0.000 1.028 173 Y CA -3.492 54.578 58.100 -0.050 0.000 1.213 173 Y CB 0.594 39.056 38.460 0.004 0.000 1.120 173 Y HN -0.054 nan 8.280 nan 0.000 0.598 174 P HA 0.232 nan 4.420 nan 0.000 0.275 174 P C -0.675 176.647 177.300 0.037 0.000 1.227 174 P CA -0.113 62.981 63.100 -0.011 0.000 0.781 174 P CB 1.588 33.298 31.700 0.016 0.000 0.906 175 V N 2.378 122.293 119.914 0.002 0.000 2.686 175 V HA 0.689 4.811 4.120 0.003 0.000 0.306 175 V C 0.347 176.582 176.094 0.234 0.000 1.065 175 V CA -0.618 61.785 62.300 0.171 0.000 0.894 175 V CB 2.174 34.047 31.823 0.083 0.000 1.004 175 V HN 0.707 nan 8.190 nan 0.000 0.424 176 G N 4.029 113.013 108.800 0.308 0.000 2.417 176 G HA2 0.758 4.720 3.960 0.003 0.000 0.320 176 G HA3 0.758 4.720 3.960 0.003 0.000 0.320 176 G C -1.034 174.046 174.900 0.300 0.000 1.204 176 G CA -0.471 44.818 45.100 0.315 0.000 0.923 176 G HN 0.608 nan 8.290 nan 0.000 0.466 177 I N 1.506 122.277 120.570 0.334 0.000 2.362 177 I HA 0.321 4.493 4.170 0.003 0.000 0.289 177 I C -0.427 175.865 176.117 0.291 0.000 0.994 177 I CA -0.562 60.894 61.300 0.260 0.000 1.158 177 I CB 2.096 40.238 38.000 0.237 0.000 1.315 177 I HN 0.462 nan 8.210 nan 0.000 0.451 178 E N 6.200 126.546 120.200 0.243 0.000 2.216 178 E HA 0.559 4.911 4.350 0.003 0.000 0.260 178 E C -1.707 175.011 176.600 0.196 0.000 0.880 178 E CA -0.514 56.047 56.400 0.268 0.000 0.765 178 E CB 1.604 31.480 29.700 0.294 0.000 1.174 178 E HN 0.294 nan 8.360 nan 0.000 0.417 179 V N 3.507 123.528 119.914 0.178 0.000 2.540 179 V HA 0.932 5.054 4.120 0.003 0.000 0.302 179 V C 0.428 176.591 176.094 0.115 0.000 1.035 179 V CA -0.258 62.120 62.300 0.130 0.000 0.873 179 V CB 1.535 33.418 31.823 0.101 0.000 0.992 179 V HN 0.744 nan 8.190 nan 0.000 0.428 180 G N 4.182 113.041 108.800 0.099 0.000 2.727 180 G HA2 0.799 4.761 3.960 0.003 0.000 0.289 180 G HA3 0.799 4.761 3.960 0.003 0.000 0.289 180 G C -3.341 171.593 174.900 0.055 0.000 1.418 180 G CA -1.389 43.754 45.100 0.072 0.000 0.818 180 G HN 0.503 nan 8.290 nan 0.000 0.486 181 P HA 0.331 nan 4.420 nan 0.000 0.284 181 P C -1.097 176.213 177.300 0.017 0.000 1.253 181 P CA -0.166 62.948 63.100 0.023 0.000 0.800 181 P CB 1.962 33.668 31.700 0.010 0.000 0.961 182 Q N 3.149 122.957 119.800 0.014 0.000 2.309 182 Q HA 0.466 4.808 4.340 0.003 0.000 0.273 182 Q C -2.863 173.134 176.000 -0.006 0.000 1.040 182 Q CA -2.229 53.575 55.803 0.001 0.000 0.834 182 Q CB 2.437 31.178 28.738 0.005 0.000 1.345 182 Q HN 0.236 nan 8.270 nan 0.000 0.414 183 P HA 0.045 nan 4.420 nan 0.000 0.275 183 P C -1.032 176.253 177.300 -0.025 0.000 1.227 183 P CA -0.119 62.966 63.100 -0.025 0.000 0.781 183 P CB 0.635 32.316 31.700 -0.031 0.000 0.906 184 Q N 1.179 120.961 119.800 -0.030 0.000 2.354 184 Q HA 0.159 4.500 4.340 0.003 0.000 0.310 184 Q C 1.455 177.438 176.000 -0.029 0.000 1.104 184 Q CA 1.547 57.333 55.803 -0.027 0.000 0.968 184 Q CB -0.299 28.413 28.738 -0.043 0.000 1.251 184 Q HN 0.855 nan 8.270 nan 0.000 0.411 185 G N 0.671 109.459 108.800 -0.019 0.000 2.175 185 G HA2 -0.271 3.691 3.960 0.003 0.000 0.265 185 G HA3 -0.271 3.691 3.960 0.003 0.000 0.265 185 G C -0.001 174.881 174.900 -0.029 0.000 0.979 185 G CA 0.325 45.413 45.100 -0.021 0.000 0.663 185 G HN 0.429 nan 8.290 nan 0.000 0.533 186 V N -0.006 119.886 119.914 -0.035 0.000 2.881 186 V HA 0.762 4.884 4.120 0.003 0.000 0.316 186 V C 0.074 176.124 176.094 -0.073 0.000 1.070 186 V CA -0.762 61.507 62.300 -0.053 0.000 0.976 186 V CB 1.924 33.718 31.823 -0.048 0.000 1.038 186 V HN 0.297 nan 8.190 nan 0.000 0.446 187 L N 4.005 125.159 121.223 -0.115 0.000 2.495 187 L HA 0.485 4.827 4.340 0.003 0.000 0.248 187 L C 0.253 177.015 176.870 -0.181 0.000 1.229 187 L CA 0.022 54.753 54.840 -0.181 0.000 0.942 187 L CB 0.314 42.185 42.059 -0.314 0.000 1.242 187 L HN 0.527 nan 8.230 nan 0.000 0.484 188 R N 1.223 121.651 120.500 -0.119 0.000 2.537 188 R HA 0.335 4.677 4.340 0.003 0.000 0.280 188 R C 1.298 177.532 176.300 -0.111 0.000 1.058 188 R CA 0.514 56.556 56.100 -0.098 0.000 1.057 188 R CB 1.029 31.294 30.300 -0.059 0.000 0.973 188 R HN 0.684 nan 8.270 nan 0.000 0.438 189 A N 3.319 126.077 122.820 -0.103 0.000 1.855 189 A HA -0.218 4.103 4.320 0.003 0.000 0.215 189 A C 1.591 179.137 177.584 -0.062 0.000 1.191 189 A CA 1.751 53.730 52.037 -0.097 0.000 0.613 189 A CB -0.432 18.518 19.000 -0.083 0.000 0.829 189 A HN 0.912 nan 8.150 nan 0.000 0.442 190 D N 0.871 121.245 120.400 -0.043 0.000 2.133 190 D HA -0.227 4.415 4.640 0.003 0.000 0.192 190 D C 1.562 177.853 176.300 -0.014 0.000 1.001 190 D CA 1.688 55.674 54.000 -0.023 0.000 0.844 190 D CB -0.725 40.066 40.800 -0.016 0.000 0.944 190 D HN 0.337 nan 8.370 nan 0.000 0.447 191 I N 0.239 120.799 120.570 -0.017 0.000 2.264 191 I HA -0.139 4.033 4.170 0.003 0.000 0.248 191 I C 2.587 178.702 176.117 -0.004 0.000 1.111 191 I CA 0.615 61.914 61.300 -0.002 0.000 1.382 191 I CB -1.046 36.952 38.000 -0.004 0.000 1.060 191 I HN 0.143 nan 8.210 nan 0.000 0.418 192 L N 0.553 121.756 121.223 -0.033 0.000 2.217 192 L HA -0.182 4.160 4.340 0.003 0.000 0.211 192 L C 2.053 178.917 176.870 -0.010 0.000 1.107 192 L CA 1.404 56.222 54.840 -0.036 0.000 0.783 192 L CB -0.225 41.778 42.059 -0.092 0.000 0.919 192 L HN 0.128 nan 8.230 nan 0.000 0.442 193 D N -1.002 119.392 120.400 -0.010 0.000 2.144 193 D HA -0.220 4.422 4.640 0.003 0.000 0.200 193 D C 2.133 178.450 176.300 0.029 0.000 0.978 193 D CA 1.246 55.251 54.000 0.008 0.000 0.833 193 D CB 0.181 40.982 40.800 0.001 0.000 0.961 193 D HN 0.415 nan 8.370 nan 0.000 0.470 194 Q N -0.538 119.279 119.800 0.029 0.000 2.046 194 Q HA -0.100 4.242 4.340 0.003 0.000 0.200 194 Q C 2.223 178.259 176.000 0.060 0.000 0.975 194 Q CA 1.101 56.929 55.803 0.041 0.000 0.836 194 Q CB -0.152 28.607 28.738 0.035 0.000 0.896 194 Q HN 0.350 nan 8.270 nan 0.000 0.428 195 M N 0.280 119.920 119.600 0.067 0.000 2.108 195 M HA -0.236 4.246 4.480 0.003 0.000 0.261 195 M C 2.046 178.417 176.300 0.119 0.000 1.066 195 M CA 1.538 56.894 55.300 0.094 0.000 1.107 195 M CB 0.057 32.718 32.600 0.102 0.000 1.356 195 M HN 0.051 nan 8.290 nan 0.000 0.406 196 R N -0.021 120.553 120.500 0.123 0.000 2.097 196 R HA -0.195 4.147 4.340 0.003 0.000 0.236 196 R C 2.209 178.564 176.300 0.092 0.000 1.135 196 R CA 1.999 58.196 56.100 0.163 0.000 0.934 196 R CB -0.390 29.984 30.300 0.124 0.000 0.846 196 R HN 0.403 nan 8.270 nan 0.000 0.431 197 K N 0.085 120.524 120.400 0.064 0.000 2.097 197 K HA -0.158 4.164 4.320 0.003 0.000 0.206 197 K C 2.142 178.804 176.600 0.104 0.000 1.049 197 K CA 1.320 57.634 56.287 0.044 0.000 0.933 197 K CB -0.136 32.425 32.500 0.103 0.000 0.717 197 K HN 0.219 nan 8.250 nan 0.000 0.442 198 M N 0.643 120.310 119.600 0.111 0.000 2.065 198 M HA -0.189 4.293 4.480 0.003 0.000 0.259 198 M C 2.100 178.424 176.300 0.040 0.000 1.069 198 M CA 1.673 57.035 55.300 0.104 0.000 1.110 198 M CB -0.154 32.482 32.600 0.060 0.000 1.328 198 M HN 0.068 nan 8.290 nan 0.000 0.405 199 I N -0.274 120.284 120.570 -0.020 0.000 2.286 199 I HA -0.336 3.836 4.170 0.003 0.000 0.248 199 I C 2.444 178.467 176.117 -0.158 0.000 1.115 199 I CA 1.245 62.447 61.300 -0.164 0.000 1.392 199 I CB -0.580 37.349 38.000 -0.119 0.000 1.065 199 I HN 0.331 nan 8.210 nan 0.000 0.418 200 K N 0.501 120.830 120.400 -0.118 0.000 2.074 200 K HA -0.255 4.066 4.320 0.003 0.000 0.209 200 K C 2.154 178.679 176.600 -0.124 0.000 1.048 200 K CA 1.728 57.908 56.287 -0.178 0.000 0.926 200 K CB -0.184 32.152 32.500 -0.274 0.000 0.713 200 K HN 0.431 nan 8.250 nan 0.000 0.444 201 H N -0.475 118.656 119.070 0.102 0.000 2.436 201 H HA 0.040 4.598 4.556 0.003 0.000 0.294 201 H C 2.052 177.557 175.328 0.294 0.000 1.048 201 H CA 1.116 57.322 56.048 0.264 0.000 1.353 201 H CB -0.011 29.879 29.762 0.213 0.000 1.414 201 H HN 0.388 nan 8.280 nan 0.000 0.536 202 A N 1.335 124.289 122.820 0.223 0.000 1.873 202 A HA -0.087 4.235 4.320 0.003 0.000 0.215 202 A C 2.598 180.290 177.584 0.181 0.000 1.186 202 A CA 0.928 53.069 52.037 0.173 0.000 0.616 202 A CB -0.842 18.122 19.000 -0.059 0.000 0.823 202 A HN 0.261 nan 8.150 nan 0.000 0.442 203 L N -0.533 120.707 121.223 0.028 0.000 2.141 203 L HA -0.163 4.179 4.340 0.003 0.000 0.209 203 L C 1.947 178.871 176.870 0.091 0.000 1.094 203 L CA 1.135 56.004 54.840 0.048 0.000 0.763 203 L CB -0.672 41.343 42.059 -0.073 0.000 0.908 203 L HN 0.286 nan 8.230 nan 0.000 0.437 204 D N -0.013 120.455 120.400 0.114 0.000 2.097 204 D HA -0.204 4.438 4.640 0.003 0.000 0.197 204 D C 1.876 178.230 176.300 0.090 0.000 0.984 204 D CA 1.104 55.168 54.000 0.105 0.000 0.826 204 D CB -0.222 40.760 40.800 0.302 0.000 0.973 204 D HN 0.170 nan 8.370 nan 0.000 0.460 205 F N 1.693 121.559 119.950 -0.140 0.000 2.043 205 F HA -0.231 4.298 4.527 0.003 0.000 0.297 205 F C 2.213 178.016 175.800 0.005 0.000 1.121 205 F CA 1.459 59.274 58.000 -0.309 0.000 1.199 205 F CB -0.514 38.242 39.000 -0.406 0.000 0.968 205 F HN -0.118 nan 8.300 nan 0.000 0.478 206 I N -0.325 120.304 120.570 0.099 0.000 2.248 206 I HA -0.386 3.786 4.170 0.003 0.000 0.248 206 I C 2.684 178.868 176.117 0.113 0.000 1.107 206 I CA 1.909 63.270 61.300 0.102 0.000 1.373 206 I CB -0.929 37.214 38.000 0.237 0.000 1.055 206 I HN 0.364 nan 8.210 nan 0.000 0.418 207 H N 0.420 119.479 119.070 -0.017 0.000 2.357 207 H HA -0.171 4.386 4.556 0.003 0.000 0.301 207 H C 2.228 177.506 175.328 -0.084 0.000 1.082 207 H CA 1.658 57.663 56.048 -0.071 0.000 1.342 207 H CB 0.033 29.703 29.762 -0.153 0.000 1.389 207 H HN 0.413 nan 8.280 nan 0.000 0.511 208 H N -0.471 118.570 119.070 -0.048 0.000 2.353 208 H HA -0.149 4.409 4.556 0.003 0.000 0.300 208 H C 2.249 177.549 175.328 -0.048 0.000 1.090 208 H CA 1.385 57.387 56.048 -0.076 0.000 1.327 208 H CB -0.770 29.015 29.762 0.038 0.000 1.383 208 H HN 0.388 nan 8.280 nan 0.000 0.508 209 F N 2.179 122.094 119.950 -0.059 0.000 2.146 209 F HA -0.169 4.360 4.527 0.003 0.000 0.298 209 F C 2.075 177.854 175.800 -0.035 0.000 1.096 209 F CA 1.011 58.994 58.000 -0.029 0.000 1.275 209 F CB -0.125 38.723 39.000 -0.254 0.000 1.008 209 F HN -0.047 nan 8.300 nan 0.000 0.480 210 N N 0.784 119.550 118.700 0.110 0.000 2.289 210 N HA -0.149 4.593 4.740 0.003 0.000 0.184 210 N C 0.958 176.384 175.510 -0.139 0.000 1.016 210 N CA 1.253 54.305 53.050 0.002 0.000 0.872 210 N CB -0.355 38.162 38.487 0.050 0.000 0.973 210 N HN 0.499 nan 8.380 nan 0.000 0.433 211 E N -0.370 119.714 120.200 -0.193 0.000 2.368 211 E HA 0.161 4.512 4.350 0.003 0.000 0.188 211 E C 0.558 177.056 176.600 -0.171 0.000 1.061 211 E CA -0.055 56.229 56.400 -0.193 0.000 0.933 211 E CB -0.127 29.419 29.700 -0.257 0.000 1.091 211 E HN 0.326 nan 8.360 nan 0.000 0.458 212 G N 2.695 111.361 108.800 -0.222 0.000 2.166 212 G HA2 -0.322 3.640 3.960 0.003 0.000 0.260 212 G HA3 -0.322 3.640 3.960 0.003 0.000 0.260 212 G C 0.447 175.224 174.900 -0.205 0.000 0.986 212 G CA 0.345 45.306 45.100 -0.232 0.000 0.683 212 G HN 0.196 nan 8.290 nan 0.000 0.527 213 K N 1.077 121.356 120.400 -0.201 0.000 2.412 213 K HA 0.224 4.545 4.320 0.003 0.000 0.284 213 K C 0.449 176.846 176.600 -0.339 0.000 1.046 213 K CA -0.029 56.100 56.287 -0.264 0.000 0.999 213 K CB 0.396 32.725 32.500 -0.285 0.000 0.941 213 K HN 0.520 nan 8.250 nan 0.000 0.474 214 E N 3.597 123.620 120.200 -0.295 0.000 2.331 214 E HA 0.169 4.520 4.350 0.003 0.000 0.272 214 E C -1.198 175.226 176.600 -0.293 0.000 1.036 214 E CA -0.401 55.892 56.400 -0.178 0.000 0.864 214 E CB 0.474 30.117 29.700 -0.094 0.000 1.035 214 E HN 0.312 nan 8.360 nan 0.000 0.408 215 F N 5.566 125.546 119.950 0.049 0.000 2.444 215 F HA 0.373 4.902 4.527 0.003 0.000 0.342 215 F C -1.799 174.035 175.800 0.057 0.000 1.121 215 F CA -2.206 55.846 58.000 0.087 0.000 0.997 215 F CB 1.319 40.423 39.000 0.173 0.000 1.130 215 F HN 0.388 nan 8.300 nan 0.000 0.454 216 P HA 0.225 nan 4.420 nan 0.000 0.275 216 P C -2.694 174.657 177.300 0.084 0.000 1.266 216 P CA -1.465 61.692 63.100 0.094 0.000 0.793 216 P CB 0.065 31.797 31.700 0.053 0.000 1.074 217 P HA 0.023 nan 4.420 nan 0.000 0.270 217 P C -0.384 176.871 177.300 -0.075 0.000 1.227 217 P CA 0.298 63.394 63.100 -0.007 0.000 0.788 217 P CB 0.133 31.825 31.700 -0.013 0.000 0.926 218 C N -1.750 117.463 119.300 -0.146 0.000 3.318 218 C HA 0.928 5.390 4.460 0.003 0.000 0.322 218 C C -1.175 173.681 174.990 -0.224 0.000 1.398 218 C CA -1.013 57.811 59.018 -0.324 0.000 1.339 218 C CB 1.079 28.378 27.740 -0.736 0.000 1.668 218 C HN 0.666 nan 8.230 nan 0.000 0.462 219 A N 1.143 123.835 122.820 -0.212 0.000 2.393 219 A HA 0.912 5.234 4.320 0.003 0.000 0.306 219 A C -0.735 176.853 177.584 0.007 0.000 1.050 219 A CA -0.548 51.442 52.037 -0.077 0.000 0.724 219 A CB 0.900 19.874 19.000 -0.044 0.000 1.248 219 A HN 1.863 nan 8.150 nan 0.000 0.424 220 I N -1.430 119.157 120.570 0.029 0.000 2.689 220 I HA 0.622 4.794 4.170 0.003 0.000 0.299 220 I C -0.400 175.719 176.117 0.004 0.000 1.059 220 I CA -0.696 60.643 61.300 0.065 0.000 1.055 220 I CB 2.133 40.200 38.000 0.112 0.000 1.243 220 I HN 0.591 nan 8.210 nan 0.000 0.425 221 E N 4.173 124.357 120.200 -0.027 0.000 2.223 221 E HA 0.389 4.741 4.350 0.003 0.000 0.282 221 E C -0.390 176.161 176.600 -0.082 0.000 1.046 221 E CA -0.507 55.829 56.400 -0.107 0.000 0.857 221 E CB 1.900 31.503 29.700 -0.163 0.000 1.055 221 E HN 0.568 nan 8.360 nan 0.000 0.409 222 V N 1.250 121.096 119.914 -0.112 0.000 3.103 222 V HA 0.527 4.649 4.120 0.003 0.000 0.318 222 V C -1.183 174.824 176.094 -0.144 0.000 1.114 222 V CA -0.828 61.478 62.300 0.010 0.000 1.020 222 V CB 1.131 33.006 31.823 0.088 0.000 1.085 222 V HN 0.502 nan 8.190 nan 0.000 0.446 223 Y N 0.934 121.327 120.300 0.156 0.000 2.376 223 Y HA 0.550 5.102 4.550 0.003 0.000 0.326 223 Y C 0.267 176.292 175.900 0.208 0.000 0.970 223 Y CA -0.523 57.708 58.100 0.217 0.000 1.248 223 Y CB 1.668 40.394 38.460 0.444 0.000 1.117 223 Y HN 0.729 nan 8.280 nan 0.000 0.476 224 K N 4.207 124.737 120.400 0.218 0.000 2.276 224 K HA 0.339 4.661 4.320 0.003 0.000 0.285 224 K C -0.229 176.477 176.600 0.177 0.000 1.062 224 K CA -0.730 55.637 56.287 0.134 0.000 0.918 224 K CB 0.576 33.124 32.500 0.081 0.000 1.055 224 K HN 0.753 nan 8.250 nan 0.000 0.477 225 I N 6.702 127.337 120.570 0.108 0.000 2.828 225 I HA -0.128 4.044 4.170 0.003 0.000 0.292 225 I C 0.667 176.872 176.117 0.147 0.000 1.206 225 I CA 0.792 62.180 61.300 0.146 0.000 1.420 225 I CB 0.344 38.367 38.000 0.039 0.000 1.368 225 I HN 0.779 nan 8.210 nan 0.000 0.556 226 I N 3.233 123.895 120.570 0.153 0.000 4.471 226 I HA 0.524 4.696 4.170 0.003 0.000 0.326 226 I C 0.143 176.323 176.117 0.105 0.000 1.300 226 I CA -0.146 61.254 61.300 0.166 0.000 1.237 226 I CB 0.193 38.283 38.000 0.151 0.000 1.195 226 I HN 0.599 nan 8.210 nan 0.000 0.427 227 E N 1.342 121.566 120.200 0.040 0.000 2.478 227 E HA 0.362 4.714 4.350 0.003 0.000 0.293 227 E C -1.480 175.077 176.600 -0.072 0.000 1.011 227 E CA -0.664 55.719 56.400 -0.028 0.000 0.834 227 E CB 1.782 31.474 29.700 -0.014 0.000 1.226 227 E HN 0.112 nan 8.360 nan 0.000 0.419 228 K N 1.326 121.654 120.400 -0.120 0.000 2.144 228 K HA 0.526 4.848 4.320 0.003 0.000 0.270 228 K C -1.013 175.437 176.600 -0.249 0.000 1.005 228 K CA -0.551 55.630 56.287 -0.177 0.000 0.932 228 K CB 1.599 34.000 32.500 -0.164 0.000 1.021 228 K HN 0.141 nan 8.250 nan 0.000 0.462 229 V N 2.468 122.132 119.914 -0.415 0.000 2.409 229 V HA 0.140 4.262 4.120 0.003 0.000 0.291 229 V C -0.473 175.429 176.094 -0.320 0.000 1.020 229 V CA -0.900 61.135 62.300 -0.443 0.000 0.848 229 V CB 1.455 32.735 31.823 -0.905 0.000 0.990 229 V HN 0.743 nan 8.190 nan 0.000 0.430 230 D N 2.505 122.796 120.400 -0.183 0.000 2.283 230 D HA 0.324 4.966 4.640 0.003 0.000 0.248 230 D C -0.453 175.752 176.300 -0.158 0.000 1.072 230 D CA -0.159 53.755 54.000 -0.143 0.000 0.929 230 D CB 0.745 41.503 40.800 -0.070 0.000 1.182 230 D HN 0.405 nan 8.370 nan 0.000 0.433 231 Y N 1.683 121.883 120.300 -0.166 0.000 2.683 231 Y HA 0.144 4.695 4.550 0.003 0.000 0.340 231 Y C -1.327 174.321 175.900 -0.420 0.000 1.245 231 Y CA -1.291 56.549 58.100 -0.435 0.000 1.485 231 Y CB -0.132 38.152 38.460 -0.293 0.000 1.328 231 Y HN 0.287 nan 8.280 nan 0.000 0.603 232 P HA 0.005 nan 4.420 nan 0.000 0.262 232 P C -0.399 176.826 177.300 -0.125 0.000 1.182 232 P CA 0.387 63.345 63.100 -0.238 0.000 0.761 232 P CB 0.573 32.110 31.700 -0.271 0.000 0.795 233 R N 2.092 122.546 120.500 -0.076 0.000 2.758 233 R HA 0.415 4.757 4.340 0.003 0.000 0.265 233 R C 0.204 176.480 176.300 -0.040 0.000 1.016 233 R CA -0.835 55.235 56.100 -0.049 0.000 1.040 233 R CB 0.937 31.218 30.300 -0.031 0.000 1.152 233 R HN 0.427 nan 8.270 nan 0.000 0.503 234 D N 0.628 121.008 120.400 -0.033 0.000 2.440 234 D HA 0.030 4.672 4.640 0.003 0.000 0.269 234 D C 1.094 177.383 176.300 -0.018 0.000 1.249 234 D CA -0.159 53.826 54.000 -0.025 0.000 1.055 234 D CB 0.714 41.501 40.800 -0.023 0.000 1.104 234 D HN 0.300 nan 8.370 nan 0.000 0.561 235 E N -0.122 120.069 120.200 -0.014 0.000 2.051 235 E HA -0.106 4.246 4.350 0.003 0.000 0.192 235 E C 1.161 177.756 176.600 -0.009 0.000 0.991 235 E CA 1.157 57.551 56.400 -0.010 0.000 0.799 235 E CB -0.169 29.526 29.700 -0.008 0.000 0.748 235 E HN 0.362 nan 8.360 nan 0.000 0.449 236 N N -0.654 118.040 118.700 -0.009 0.000 2.398 236 N HA 0.080 4.822 4.740 0.003 0.000 0.188 236 N C 0.705 176.211 175.510 -0.007 0.000 1.122 236 N CA 0.834 53.879 53.050 -0.007 0.000 0.866 236 N CB 1.095 39.578 38.487 -0.007 0.000 0.970 236 N HN 0.231 nan 8.380 nan 0.000 0.462 237 G N 0.817 109.610 108.800 -0.010 0.000 2.131 237 G HA2 -0.216 3.746 3.960 0.003 0.000 0.223 237 G HA3 -0.216 3.746 3.960 0.003 0.000 0.223 237 G C -0.319 174.574 174.900 -0.012 0.000 0.990 237 G CA -0.314 44.780 45.100 -0.009 0.000 0.671 237 G HN 0.208 nan 8.290 nan 0.000 0.521 238 E N -0.196 119.992 120.200 -0.020 0.000 2.349 238 E HA 0.471 4.823 4.350 0.003 0.000 0.265 238 E C 1.050 177.619 176.600 -0.051 0.000 1.064 238 E CA -0.922 55.460 56.400 -0.029 0.000 0.886 238 E CB 0.846 30.529 29.700 -0.029 0.000 1.036 238 E HN 0.330 nan 8.360 nan 0.000 0.413 239 I N 1.730 122.251 120.570 -0.083 0.000 2.821 239 I HA -0.169 4.003 4.170 0.003 0.000 0.294 239 I C 1.208 177.258 176.117 -0.111 0.000 1.210 239 I CA 0.830 62.040 61.300 -0.150 0.000 1.430 239 I CB 0.515 38.326 38.000 -0.315 0.000 1.356 239 I HN 0.598 nan 8.210 nan 0.000 0.563 240 A N 5.341 128.100 122.820 -0.101 0.000 2.288 240 A HA 0.757 5.079 4.320 0.003 0.000 0.216 240 A C 0.750 178.301 177.584 -0.055 0.000 1.199 240 A CA 0.722 52.718 52.037 -0.068 0.000 0.891 240 A CB 0.187 19.153 19.000 -0.057 0.000 0.923 240 A HN 0.748 nan 8.150 nan 0.000 0.500 241 A N -0.277 122.500 122.820 -0.071 0.000 2.609 241 A HA 0.699 5.021 4.320 0.003 0.000 0.291 241 A C -0.693 176.949 177.584 0.097 0.000 1.096 241 A CA -0.478 51.564 52.037 0.009 0.000 0.684 241 A CB 0.634 19.653 19.000 0.031 0.000 1.282 241 A HN 0.755 nan 8.150 nan 0.000 0.412 242 I N -1.115 119.587 120.570 0.220 0.000 2.910 242 I HA 0.619 4.791 4.170 0.003 0.000 0.310 242 I C -0.310 176.134 176.117 0.545 0.000 1.043 242 I CA -1.182 60.322 61.300 0.340 0.000 1.053 242 I CB 1.118 39.220 38.000 0.171 0.000 1.242 242 I HN 0.430 nan 8.210 nan 0.000 0.452 243 I N 3.588 124.496 120.570 0.563 0.000 2.821 243 I HA -0.092 4.080 4.170 0.003 0.000 0.294 243 I C 0.886 177.102 176.117 0.166 0.000 1.210 243 I CA 0.791 62.268 61.300 0.295 0.000 1.430 243 I CB -0.815 37.291 38.000 0.176 0.000 1.356 243 I HN 0.686 nan 8.210 nan 0.000 0.563 244 H N 10.170 129.245 119.070 0.007 0.000 2.897 244 H HA 0.035 4.593 4.556 0.003 0.000 0.347 244 H C -1.409 173.902 175.328 -0.029 0.000 1.068 244 H CA -1.054 54.992 56.048 -0.003 0.000 1.426 244 H CB 1.298 31.030 29.762 -0.050 0.000 1.410 244 H HN 0.333 nan 8.280 nan 0.000 0.597 245 P HA -0.188 nan 4.420 nan 0.000 0.217 245 P C 0.975 178.344 177.300 0.116 0.000 1.151 245 P CA 1.517 64.633 63.100 0.027 0.000 0.849 245 P CB 0.407 32.079 31.700 -0.047 0.000 0.787 246 N N -0.867 118.009 118.700 0.293 0.000 2.166 246 N HA -0.127 4.615 4.740 0.003 0.000 0.186 246 N C 1.565 177.054 175.510 -0.036 0.000 1.019 246 N CA 0.690 53.787 53.050 0.079 0.000 0.856 246 N CB -0.783 37.685 38.487 -0.030 0.000 0.993 246 N HN 0.058 nan 8.380 nan 0.000 0.426 247 L N 0.514 121.703 121.223 -0.057 0.000 2.270 247 L HA 0.151 4.493 4.340 0.003 0.000 0.210 247 L C 0.247 177.019 176.870 -0.163 0.000 1.104 247 L CA 0.707 55.434 54.840 -0.188 0.000 0.804 247 L CB -0.657 41.220 42.059 -0.303 0.000 0.937 247 L HN 0.064 nan 8.230 nan 0.000 0.450 248 Q N 1.115 120.869 119.800 -0.076 0.000 2.283 248 Q HA -0.023 4.319 4.340 0.003 0.000 0.301 248 Q C 0.228 176.189 176.000 -0.066 0.000 1.063 248 Q CA 1.242 57.013 55.803 -0.052 0.000 0.952 248 Q CB -0.114 28.620 28.738 -0.007 0.000 1.166 248 Q HN 0.452 nan 8.270 nan 0.000 0.381 249 D N 2.532 122.886 120.400 -0.077 0.000 3.046 249 D HA -0.172 4.470 4.640 0.003 0.000 0.210 249 D C -0.471 175.772 176.300 -0.094 0.000 1.124 249 D CA 1.037 54.994 54.000 -0.071 0.000 0.986 249 D CB -0.467 40.311 40.800 -0.036 0.000 1.118 249 D HN 0.675 nan 8.370 nan 0.000 0.416 250 Q N 0.682 120.398 119.800 -0.140 0.000 2.225 250 Q HA 0.140 4.482 4.340 0.003 0.000 0.259 250 Q C -0.513 175.358 176.000 -0.216 0.000 0.872 250 Q CA -0.048 55.669 55.803 -0.144 0.000 1.042 250 Q CB 0.124 28.775 28.738 -0.146 0.000 1.142 250 Q HN 0.391 nan 8.270 nan 0.000 0.463 251 D N -0.171 120.046 120.400 -0.305 0.000 2.478 251 D HA -0.117 4.525 4.640 0.003 0.000 0.234 251 D C 0.258 176.279 176.300 -0.465 0.000 1.154 251 D CA 0.660 54.324 54.000 -0.560 0.000 0.874 251 D CB 0.209 40.509 40.800 -0.833 0.000 1.198 251 D HN 0.224 nan 8.370 nan 0.000 0.455 252 W N -1.472 119.591 121.300 -0.395 0.000 1.133 252 W HA -0.296 4.366 4.660 0.003 0.000 0.228 252 W C 0.429 176.911 176.519 -0.062 0.000 0.949 252 W CA 0.328 57.393 57.345 -0.467 0.000 0.374 252 W CB -1.128 27.743 29.460 -0.981 0.000 1.948 252 W HN 0.238 nan 8.180 nan 0.000 1.281 253 K N 1.574 122.035 120.400 0.101 0.000 2.154 253 K HA 0.315 4.637 4.320 0.003 0.000 0.264 253 K C -2.107 174.488 176.600 -0.009 0.000 1.008 253 K CA -1.486 54.862 56.287 0.101 0.000 0.937 253 K CB -0.005 32.493 32.500 -0.002 0.000 1.002 253 K HN -0.274 nan 8.250 nan 0.000 0.469 254 P HA 0.173 nan 4.420 nan 0.000 0.275 254 P C -0.772 176.151 177.300 -0.627 0.000 1.227 254 P CA -0.474 62.282 63.100 -0.572 0.000 0.781 254 P CB 0.519 31.961 31.700 -0.429 0.000 0.906 255 L N 4.134 124.949 121.223 -0.680 0.000 2.346 255 L HA 0.500 4.842 4.340 0.003 0.000 0.274 255 L C -0.669 175.891 176.870 -0.515 0.000 1.007 255 L CA -0.372 54.137 54.840 -0.553 0.000 0.818 255 L CB 1.024 42.853 42.059 -0.383 0.000 1.284 255 L HN 0.389 nan 8.230 nan 0.000 0.424 256 H N 4.333 123.316 119.070 -0.145 0.000 2.572 256 H HA 0.368 4.926 4.556 0.003 0.000 0.359 256 H C -2.006 173.276 175.328 -0.076 0.000 1.134 256 H CA -2.078 53.909 56.048 -0.102 0.000 1.187 256 H CB 1.613 31.325 29.762 -0.083 0.000 1.597 256 H HN 0.367 nan 8.280 nan 0.000 0.524 257 P HA -0.235 nan 4.420 nan 0.000 0.230 257 P C 1.324 178.635 177.300 0.020 0.000 1.150 257 P CA 2.501 65.624 63.100 0.037 0.000 0.933 257 P CB -0.023 31.694 31.700 0.029 0.000 0.785 258 G N -2.225 106.588 108.800 0.021 0.000 3.088 258 G HA2 -0.026 3.936 3.960 0.003 0.000 0.212 258 G HA3 -0.026 3.936 3.960 0.003 0.000 0.212 258 G C -0.029 174.856 174.900 -0.024 0.000 1.173 258 G CA -0.048 45.052 45.100 0.001 0.000 0.779 258 G HN 0.194 nan 8.290 nan 0.000 0.540 259 D N 1.453 121.831 120.400 -0.038 0.000 2.256 259 D HA 0.279 4.921 4.640 0.003 0.000 0.250 259 D C -2.138 174.067 176.300 -0.159 0.000 1.093 259 D CA -1.683 52.257 54.000 -0.100 0.000 0.882 259 D CB 1.785 42.511 40.800 -0.123 0.000 1.185 259 D HN 0.027 nan 8.370 nan 0.000 0.437 260 P HA -0.031 nan 4.420 nan 0.000 0.264 260 P C 0.034 177.128 177.300 -0.345 0.000 1.183 260 P CA 0.208 63.070 63.100 -0.397 0.000 0.763 260 P CB 1.060 32.230 31.700 -0.882 0.000 0.807 261 M N 2.308 121.778 119.600 -0.217 0.000 2.330 261 M HA 0.229 4.711 4.480 0.003 0.000 0.207 261 M C -0.651 175.439 176.300 -0.349 0.000 1.622 261 M CA 0.580 55.684 55.300 -0.326 0.000 1.045 261 M CB 0.785 33.191 32.600 -0.323 0.000 1.461 261 M HN 0.041 nan 8.290 nan 0.000 0.564 262 F N 1.100 121.145 119.950 0.158 0.000 2.561 262 F HA 0.640 5.169 4.527 0.003 0.000 0.321 262 F C -0.835 175.091 175.800 0.210 0.000 1.065 262 F CA -1.056 57.055 58.000 0.185 0.000 0.934 262 F CB 1.715 40.810 39.000 0.158 0.000 1.215 262 F HN -0.045 nan 8.300 nan 0.000 0.471 263 L N 2.074 123.503 121.223 0.344 0.000 2.362 263 L HA 0.671 5.012 4.340 0.003 0.000 0.275 263 L C -0.030 176.915 176.870 0.126 0.000 0.998 263 L CA -0.252 54.686 54.840 0.163 0.000 0.820 263 L CB 1.719 43.727 42.059 -0.085 0.000 1.270 263 L HN 0.747 nan 8.230 nan 0.000 0.415 264 T N 1.343 115.952 114.554 0.092 0.000 2.874 264 T HA 0.330 4.682 4.350 0.003 0.000 0.281 264 T C 1.305 176.021 174.700 0.026 0.000 0.994 264 T CA -0.597 61.535 62.100 0.052 0.000 1.015 264 T CB 0.628 69.521 68.868 0.042 0.000 1.028 264 T HN 0.592 nan 8.240 nan 0.000 0.523 265 L N 0.546 121.777 121.223 0.014 0.000 2.642 265 L HA -0.012 4.330 4.340 0.003 0.000 0.236 265 L C 1.707 178.580 176.870 0.004 0.000 1.169 265 L CA 0.970 55.813 54.840 0.004 0.000 0.851 265 L CB -0.801 41.258 42.059 -0.001 0.000 0.968 265 L HN 0.720 nan 8.230 nan 0.000 0.453 266 D N -0.261 120.145 120.400 0.011 0.000 2.137 266 D HA -0.005 4.636 4.640 0.003 0.000 0.202 266 D C 1.219 177.526 176.300 0.012 0.000 0.970 266 D CA 1.155 55.162 54.000 0.012 0.000 0.837 266 D CB 0.079 40.888 40.800 0.016 0.000 0.981 266 D HN 0.269 nan 8.370 nan 0.000 0.475 267 G N 0.308 109.117 108.800 0.014 0.000 2.502 267 G HA2 0.340 4.302 3.960 0.003 0.000 0.311 267 G HA3 0.340 4.302 3.960 0.003 0.000 0.311 267 G C -0.828 174.098 174.900 0.043 0.000 1.270 267 G CA -0.653 44.461 45.100 0.022 0.000 0.948 267 G HN -0.084 nan 8.290 nan 0.000 0.487 268 K N 1.746 122.178 120.400 0.053 0.000 2.326 268 K HA 0.319 4.641 4.320 0.003 0.000 0.275 268 K C -0.136 176.532 176.600 0.114 0.000 1.018 268 K CA -0.062 56.268 56.287 0.072 0.000 0.962 268 K CB 0.501 33.037 32.500 0.061 0.000 0.953 268 K HN 0.335 nan 8.250 nan 0.000 0.475 269 T N 5.003 119.637 114.554 0.133 0.000 2.744 269 T HA 0.334 4.686 4.350 0.003 0.000 0.291 269 T C -0.007 174.784 174.700 0.151 0.000 0.957 269 T CA -0.475 61.743 62.100 0.196 0.000 1.002 269 T CB 0.226 69.206 68.868 0.187 0.000 0.919 269 T HN 0.418 nan 8.240 nan 0.000 0.468 270 I N 7.558 128.247 120.570 0.199 0.000 2.312 270 I HA 0.270 4.442 4.170 0.003 0.000 0.291 270 I C -1.772 174.421 176.117 0.126 0.000 1.031 270 I CA -2.298 59.111 61.300 0.182 0.000 1.293 270 I CB 1.287 39.453 38.000 0.276 0.000 1.403 270 I HN 0.346 nan 8.210 nan 0.000 0.484 271 P HA 0.060 nan 4.420 nan 0.000 0.277 271 P C 0.532 177.850 177.300 0.030 0.000 1.271 271 P CA -0.535 62.573 63.100 0.013 0.000 0.795 271 P CB 1.429 33.134 31.700 0.009 0.000 1.101 272 L N 1.017 122.238 121.223 -0.004 0.000 1.961 272 L HA 0.138 4.480 4.340 0.003 0.000 0.210 272 L C 1.114 178.011 176.870 0.046 0.000 1.072 272 L CA 2.801 57.651 54.840 0.017 0.000 0.749 272 L CB -1.658 40.392 42.059 -0.014 0.000 0.889 272 L HN 0.838 nan 8.230 nan 0.000 0.432 273 G N -1.819 107.001 108.800 0.034 0.000 2.846 273 G HA2 0.364 4.325 3.960 0.003 0.000 0.660 273 G HA3 0.364 4.325 3.960 0.003 0.000 0.660 273 G C 0.416 175.338 174.900 0.038 0.000 1.464 273 G CA -0.238 44.884 45.100 0.036 0.000 0.891 273 G HN 1.819 nan 8.290 nan 0.000 0.552 274 G N -0.512 108.308 108.800 0.033 0.000 2.631 274 G HA2 0.424 4.386 3.960 0.003 0.000 0.504 274 G HA3 0.424 4.386 3.960 0.003 0.000 0.504 274 G C 0.035 174.952 174.900 0.029 0.000 1.306 274 G CA 0.720 45.840 45.100 0.033 0.000 0.897 274 G HN 2.511 nan 8.290 nan 0.000 0.520 275 D N -1.684 118.733 120.400 0.029 0.000 2.582 275 D HA 0.391 5.033 4.640 0.003 0.000 0.246 275 D C 0.839 177.156 176.300 0.028 0.000 1.334 275 D CA 0.714 54.729 54.000 0.024 0.000 0.805 275 D CB -0.741 40.069 40.800 0.018 0.000 1.087 275 D HN 1.349 nan 8.370 nan 0.000 0.499 276 C N -1.655 117.669 119.300 0.040 0.000 3.080 276 C HA 0.845 5.307 4.460 0.003 0.000 0.307 276 C C 0.195 175.222 174.990 0.063 0.000 1.311 276 C CA -0.635 58.414 59.018 0.051 0.000 1.533 276 C CB 1.200 28.973 27.740 0.056 0.000 1.970 276 C HN 0.074 nan 8.230 nan 0.000 0.467 277 T N 1.993 116.596 114.554 0.082 0.000 2.884 277 T HA 0.520 4.872 4.350 0.003 0.000 0.298 277 T C 0.333 175.012 174.700 -0.034 0.000 0.998 277 T CA 0.047 62.184 62.100 0.061 0.000 1.124 277 T CB 0.706 69.656 68.868 0.136 0.000 0.931 277 T HN 1.462 nan 8.240 nan 0.000 0.531 278 V N 1.382 121.194 119.914 -0.169 0.000 3.074 278 V HA 0.726 4.848 4.120 0.003 0.000 0.314 278 V C -1.830 174.026 176.094 -0.398 0.000 1.117 278 V CA -1.238 60.999 62.300 -0.105 0.000 1.014 278 V CB 1.689 33.541 31.823 0.048 0.000 1.057 278 V HN 0.741 nan 8.190 nan 0.000 0.438 279 Y N 2.643 123.008 120.300 0.107 0.000 2.464 279 Y HA 0.601 5.153 4.550 0.003 0.000 0.326 279 Y C -2.423 173.480 175.900 0.005 0.000 0.969 279 Y CA -2.765 55.389 58.100 0.090 0.000 1.270 279 Y CB 1.639 40.288 38.460 0.315 0.000 1.103 279 Y HN 0.500 nan 8.280 nan 0.000 0.491 280 P HA 0.130 nan 4.420 nan 0.000 0.271 280 P C -0.468 176.616 177.300 -0.360 0.000 1.216 280 P CA 0.159 63.149 63.100 -0.183 0.000 0.771 280 P CB 1.831 33.180 31.700 -0.586 0.000 0.864 281 V N 0.640 120.350 119.914 -0.339 0.000 3.160 281 V HA 0.551 4.673 4.120 0.003 0.000 0.310 281 V C -0.183 175.682 176.094 -0.381 0.000 1.181 281 V CA -0.958 60.873 62.300 -0.781 0.000 1.047 281 V CB 1.133 32.166 31.823 -1.317 0.000 1.068 281 V HN 0.344 nan 8.190 nan 0.000 0.441 282 F N 0.064 119.765 119.950 -0.413 0.000 3.097 282 F HA -0.172 4.357 4.527 0.003 0.000 0.278 282 F C 0.570 176.326 175.800 -0.075 0.000 0.917 282 F CA 0.954 58.843 58.000 -0.184 0.000 0.962 282 F CB -2.128 36.881 39.000 0.015 0.000 0.964 282 F HN 0.416 nan 8.300 nan 0.000 0.668 283 V N 1.486 121.381 119.914 -0.031 0.000 2.458 283 V HA 0.024 4.146 4.120 0.003 0.000 0.287 283 V C 1.413 177.523 176.094 0.027 0.000 1.009 283 V CA 0.497 62.776 62.300 -0.034 0.000 1.091 283 V CB 0.549 32.243 31.823 -0.215 0.000 0.960 283 V HN 0.640 nan 8.190 nan 0.000 0.476 284 N N 2.229 120.990 118.700 0.102 0.000 2.758 284 N HA -0.174 4.568 4.740 0.003 0.000 0.248 284 N C 0.104 175.728 175.510 0.189 0.000 1.076 284 N CA 1.054 54.213 53.050 0.182 0.000 0.696 284 N CB -0.601 37.991 38.487 0.175 0.000 0.979 284 N HN 0.984 nan 8.380 nan 0.000 0.550 285 E N 0.009 120.282 120.200 0.122 0.000 2.290 285 E HA 0.541 4.893 4.350 0.003 0.000 0.277 285 E C 1.174 177.808 176.600 0.058 0.000 1.035 285 E CA 0.416 56.798 56.400 -0.031 0.000 0.873 285 E CB 0.676 30.156 29.700 -0.367 0.000 1.029 285 E HN 0.257 nan 8.360 nan 0.000 0.419 286 A N 5.052 127.897 122.820 0.042 0.000 1.902 286 A HA -0.134 4.188 4.320 0.003 0.000 0.217 286 A C 2.090 179.728 177.584 0.090 0.000 1.181 286 A CA 1.847 53.943 52.037 0.098 0.000 0.623 286 A CB -0.950 18.018 19.000 -0.054 0.000 0.818 286 A HN 0.796 nan 8.150 nan 0.000 0.443 287 A N -1.709 121.031 122.820 -0.133 0.000 2.125 287 A HA -0.033 4.289 4.320 0.003 0.000 0.219 287 A C 1.535 179.239 177.584 0.199 0.000 1.156 287 A CA 1.249 53.231 52.037 -0.092 0.000 0.671 287 A CB -0.597 18.232 19.000 -0.285 0.000 0.794 287 A HN 0.590 nan 8.150 nan 0.000 0.459 288 Y N -2.557 117.802 120.300 0.098 0.000 2.468 288 Y HA 0.224 4.776 4.550 0.003 0.000 0.268 288 Y C 1.383 177.357 175.900 0.123 0.000 1.177 288 Y CA -1.217 56.922 58.100 0.064 0.000 1.265 288 Y CB -1.122 37.327 38.460 -0.019 0.000 1.103 288 Y HN 0.386 nan 8.280 nan 0.000 0.522 289 Y N 0.728 121.158 120.300 0.217 0.000 2.130 289 Y HA -0.187 4.365 4.550 0.003 0.000 0.287 289 Y C 2.545 178.526 175.900 0.135 0.000 1.124 289 Y CA 1.838 60.051 58.100 0.188 0.000 1.118 289 Y CB -0.417 38.102 38.460 0.098 0.000 0.994 289 Y HN 0.154 nan 8.280 nan 0.000 0.497 290 E N 0.860 121.226 120.200 0.278 0.000 2.086 290 E HA -0.353 3.999 4.350 0.003 0.000 0.205 290 E C 1.663 178.350 176.600 0.145 0.000 1.027 290 E CA 1.943 58.449 56.400 0.177 0.000 0.830 290 E CB -0.214 29.583 29.700 0.161 0.000 0.751 290 E HN 0.195 nan 8.360 nan 0.000 0.456 291 K N 0.971 121.465 120.400 0.156 0.000 2.611 291 K HA -0.055 4.267 4.320 0.003 0.000 0.193 291 K C -0.529 176.098 176.600 0.045 0.000 1.026 291 K CA 0.329 56.666 56.287 0.082 0.000 1.063 291 K CB -0.176 32.350 32.500 0.043 0.000 0.839 291 K HN 0.081 nan 8.250 nan 0.000 0.505 292 K N 1.151 121.598 120.400 0.079 0.000 3.653 292 K HA -0.224 4.098 4.320 0.003 0.000 0.275 292 K C -1.252 175.357 176.600 0.016 0.000 0.962 292 K CA 1.061 57.383 56.287 0.058 0.000 0.773 292 K CB -1.824 30.694 32.500 0.029 0.000 1.463 292 K HN 0.463 nan 8.250 nan 0.000 0.450 293 E N -1.422 118.793 120.200 0.026 0.000 2.363 293 E HA 0.437 4.789 4.350 0.003 0.000 0.281 293 E C 0.045 176.545 176.600 -0.168 0.000 0.953 293 E CA -0.046 56.307 56.400 -0.079 0.000 0.778 293 E CB 1.811 31.455 29.700 -0.094 0.000 1.220 293 E HN 0.260 nan 8.360 nan 0.000 0.431 294 A N 2.263 124.865 122.820 -0.363 0.000 1.984 294 A HA 0.465 4.786 4.320 0.003 0.000 0.203 294 A C 0.019 177.590 177.584 -0.021 0.000 1.292 294 A CA 0.664 52.380 52.037 -0.535 0.000 0.782 294 A CB 0.202 18.779 19.000 -0.705 0.000 0.924 294 A HN 0.484 nan 8.150 nan 0.000 0.475 295 F N -3.874 116.005 119.950 -0.118 0.000 2.773 295 F HA 0.754 5.283 4.527 0.003 0.000 0.314 295 F C -0.581 175.220 175.800 0.001 0.000 1.160 295 F CA -1.282 56.696 58.000 -0.037 0.000 0.920 295 F CB 0.747 39.675 39.000 -0.121 0.000 1.323 295 F HN 0.149 nan 8.300 nan 0.000 0.457 296 A N 1.723 124.659 122.820 0.194 0.000 2.306 296 A HA 0.666 4.988 4.320 0.003 0.000 0.314 296 A C -0.705 177.023 177.584 0.240 0.000 1.164 296 A CA -0.898 51.214 52.037 0.126 0.000 0.822 296 A CB 0.713 19.865 19.000 0.254 0.000 1.130 296 A HN 0.717 nan 8.150 nan 0.000 0.496 297 K N 1.227 121.713 120.400 0.144 0.000 2.201 297 K HA 0.499 4.821 4.320 0.003 0.000 0.278 297 K C -0.116 176.629 176.600 0.242 0.000 1.027 297 K CA -0.108 56.315 56.287 0.226 0.000 0.909 297 K CB 1.292 33.882 32.500 0.150 0.000 1.062 297 K HN 0.859 nan 8.250 nan 0.000 0.465 298 T N -1.329 113.410 114.554 0.308 0.000 2.916 298 T HA 0.459 4.811 4.350 0.003 0.000 0.292 298 T C -0.141 174.797 174.700 0.397 0.000 1.055 298 T CA -0.924 61.393 62.100 0.361 0.000 1.009 298 T CB 1.646 70.802 68.868 0.480 0.000 1.118 298 T HN 0.522 nan 8.240 nan 0.000 0.497 299 T N -0.657 114.073 114.554 0.293 0.000 2.855 299 T HA 0.559 4.911 4.350 0.003 0.000 0.281 299 T C -0.394 174.337 174.700 0.051 0.000 1.007 299 T CA -1.032 61.216 62.100 0.246 0.000 1.009 299 T CB 1.429 70.394 68.868 0.161 0.000 0.983 299 T HN 0.841 nan 8.240 nan 0.000 0.455 300 K N 3.607 123.914 120.400 -0.155 0.000 2.273 300 K HA 0.482 4.804 4.320 0.003 0.000 0.287 300 K C -0.262 176.171 176.600 -0.277 0.000 1.089 300 K CA -0.801 55.166 56.287 -0.534 0.000 0.909 300 K CB -0.057 31.895 32.500 -0.914 0.000 1.123 300 K HN 0.701 nan 8.250 nan 0.000 0.473 301 L N 0.923 122.006 121.223 -0.235 0.000 2.354 301 L HA 0.626 4.968 4.340 0.003 0.000 0.264 301 L C -0.881 175.915 176.870 -0.123 0.000 1.008 301 L CA -0.850 53.912 54.840 -0.130 0.000 0.819 301 L CB 2.028 44.052 42.059 -0.059 0.000 1.339 301 L HN 0.310 nan 8.230 nan 0.000 0.420 302 T N 3.521 118.025 114.554 -0.082 0.000 2.806 302 T HA 0.605 4.957 4.350 0.003 0.000 0.290 302 T C 0.039 174.715 174.700 -0.039 0.000 0.966 302 T CA -0.277 61.785 62.100 -0.062 0.000 1.060 302 T CB 1.174 70.013 68.868 -0.049 0.000 0.927 302 T HN 0.386 nan 8.240 nan 0.000 0.485 303 L N 3.558 124.764 121.223 -0.028 0.000 2.342 303 L HA 0.534 4.876 4.340 0.003 0.000 0.271 303 L C 0.290 177.144 176.870 -0.026 0.000 1.008 303 L CA -1.056 53.771 54.840 -0.020 0.000 0.818 303 L CB 1.590 43.644 42.059 -0.009 0.000 1.296 303 L HN 0.542 nan 8.230 nan 0.000 0.427 304 N N 1.036 119.720 118.700 -0.027 0.000 2.430 304 N HA 0.674 5.416 4.740 0.003 0.000 0.298 304 N C -0.939 174.550 175.510 -0.035 0.000 1.130 304 N CA -0.380 52.650 53.050 -0.034 0.000 0.894 304 N CB 2.490 40.962 38.487 -0.027 0.000 1.209 304 N HN 0.622 nan 8.380 nan 0.000 0.503 305 A N 1.629 124.421 122.820 -0.045 0.000 2.343 305 A HA 0.390 4.712 4.320 0.003 0.000 0.316 305 A C 0.039 177.616 177.584 -0.013 0.000 1.104 305 A CA -0.760 51.257 52.037 -0.033 0.000 0.768 305 A CB 1.152 20.119 19.000 -0.054 0.000 1.213 305 A HN 0.512 nan 8.150 nan 0.000 0.456 306 K N 1.070 121.475 120.400 0.008 0.000 2.187 306 K HA 0.288 4.609 4.320 0.003 0.000 0.247 306 K C 0.566 177.195 176.600 0.048 0.000 1.019 306 K CA 0.093 56.394 56.287 0.024 0.000 0.893 306 K CB 0.362 32.881 32.500 0.031 0.000 1.025 306 K HN 0.830 nan 8.250 nan 0.000 0.500 307 S N 0.540 116.278 115.700 0.063 0.000 2.600 307 S HA 0.420 4.892 4.470 0.003 0.000 0.265 307 S C 0.184 174.867 174.600 0.139 0.000 1.325 307 S CA -0.807 57.457 58.200 0.106 0.000 1.002 307 S CB 0.103 63.355 63.200 0.086 0.000 0.921 307 S HN 0.522 nan 8.310 nan 0.000 0.554 308 I N -2.238 118.462 120.570 0.217 0.000 2.722 308 I HA 0.773 4.945 4.170 0.003 0.000 0.295 308 I C -0.695 175.589 176.117 0.278 0.000 1.161 308 I CA -0.976 60.488 61.300 0.274 0.000 1.032 308 I CB 2.060 40.284 38.000 0.374 0.000 1.244 308 I HN 0.748 nan 8.210 nan 0.000 0.421 309 R N 3.580 124.158 120.500 0.130 0.000 2.774 309 R HA 0.946 5.288 4.340 0.003 0.000 0.272 309 R C -1.821 174.243 176.300 -0.395 0.000 1.000 309 R CA -0.264 55.772 56.100 -0.106 0.000 0.906 309 R CB 2.172 32.426 30.300 -0.076 0.000 1.227 309 R HN 0.996 nan 8.270 nan 0.000 0.468 310 C N 0.000 118.939 119.300 -0.602 0.000 2.653 310 C HA 0.000 4.462 4.460 0.003 0.000 0.325 310 C CA 0.000 58.743 59.018 -0.459 0.000 1.963 310 C CB 0.000 27.500 27.740 -0.400 0.000 2.134 310 C HN 0.000 nan 8.230 nan 0.000 0.568