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 2r0i_1_B DATA FIRST_RESID 48 DATA SEQUENCE PHIGNYRLLK TIGKGNFAKV KLARHILTGK EVAVKIIDKT QLNSSSLQKL DATA SEQUENCE FREVRIMKVL NHPNIVKLFE VIETEKTLYL VMEYASGGEV FDYLVAHGRM DATA SEQUENCE KEKEARAKFR QIVSAVQYCH QKFIVHRDLK AENLLLDADM NIKIADFXXX DATA SEQUENCE XXXXXXXXXX XXXGSPPYAA PELFQGKKYD GPEVDVWSLG VILYTLVSGS DATA SEQUENCE LPFDGQNLKE LRERVLRGKY RIPFYMSTDC ENLLKKFLIL NPSKRGTLEQ DATA SEQUENCE IMKDRWMNVG HEDDELKPYV APLPDYKDPR RTELMVSMGY TREEIQDSLV DATA SEQUENCE GQRYNEVMAT YLLLGY 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 48 P HA 0.000 nan 4.420 nan 0.000 0.216 48 P C 0.000 177.322 177.300 0.037 0.000 1.155 48 P CA 0.000 63.143 63.100 0.072 0.000 0.800 48 P CB 0.000 31.731 31.700 0.051 0.000 0.726 49 H N 0.740 119.819 119.070 0.015 0.000 2.782 49 H HA 0.630 5.186 4.556 -0.001 0.000 0.347 49 H C -1.293 174.026 175.328 -0.015 0.000 1.038 49 H CA -0.499 55.550 56.048 0.002 0.000 1.255 49 H CB 2.770 32.520 29.762 -0.019 0.000 1.623 49 H HN 0.380 nan 8.280 nan 0.000 0.525 50 I N 2.304 122.906 120.570 0.054 0.000 2.619 50 I HA 0.430 4.599 4.170 -0.001 0.000 0.292 50 I C 0.834 176.974 176.117 0.039 0.000 1.100 50 I CA 0.776 62.041 61.300 -0.058 0.000 1.043 50 I CB 1.439 39.210 38.000 -0.381 0.000 1.239 50 I HN 0.881 nan 8.210 nan 0.000 0.420 51 G N 6.236 115.044 108.800 0.014 0.000 2.652 51 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.318 51 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.318 51 G C 0.521 175.401 174.900 -0.034 0.000 1.295 51 G CA 0.711 45.836 45.100 0.043 0.000 0.999 51 G HN 0.731 nan 8.290 nan 0.000 0.548 52 N N 0.793 119.323 118.700 -0.283 0.000 2.295 52 N HA 0.226 4.966 4.740 -0.001 0.000 0.221 52 N C -0.741 174.328 175.510 -0.736 0.000 1.129 52 N CA 0.330 53.089 53.050 -0.485 0.000 0.836 52 N CB 0.223 38.348 38.487 -0.602 0.000 1.040 52 N HN 0.418 nan 8.380 nan 0.000 0.494 53 Y N 0.326 120.584 120.300 -0.070 0.000 2.328 53 Y HA 0.361 4.911 4.550 -0.001 0.000 0.337 53 Y C 0.565 176.264 175.900 -0.334 0.000 0.966 53 Y CA -1.136 56.888 58.100 -0.126 0.000 1.136 53 Y CB 0.989 39.423 38.460 -0.044 0.000 1.170 53 Y HN -0.237 nan 8.280 nan 0.000 0.470 54 R N 3.785 124.121 120.500 -0.273 0.000 2.248 54 R HA 0.336 4.676 4.340 -0.001 0.000 0.337 54 R C -1.262 174.968 176.300 -0.116 0.000 1.085 54 R CA -0.221 55.678 56.100 -0.335 0.000 0.934 54 R CB -0.460 29.691 30.300 -0.247 0.000 1.034 54 R HN 0.775 nan 8.270 nan 0.000 0.465 55 L N 6.520 127.691 121.223 -0.087 0.000 2.410 55 L HA 0.125 4.465 4.340 -0.001 0.000 0.273 55 L C 0.962 177.812 176.870 -0.033 0.000 1.144 55 L CA -0.070 54.754 54.840 -0.027 0.000 0.863 55 L CB 0.664 42.725 42.059 0.005 0.000 1.140 55 L HN 0.650 nan 8.230 nan 0.000 0.463 56 L N 3.331 124.532 121.223 -0.038 0.000 2.362 56 L HA 0.213 4.552 4.340 -0.001 0.000 0.204 56 L C 0.347 177.197 176.870 -0.033 0.000 1.060 56 L CA 0.356 55.171 54.840 -0.041 0.000 0.827 56 L CB 0.166 42.190 42.059 -0.059 0.000 1.027 56 L HN 0.660 nan 8.230 nan 0.000 0.474 57 K N -1.242 119.135 120.400 -0.038 0.000 2.639 57 K HA 0.252 4.572 4.320 -0.001 0.000 0.279 57 K C -1.275 175.310 176.600 -0.025 0.000 0.976 57 K CA -0.642 55.629 56.287 -0.025 0.000 0.861 57 K CB 0.979 33.464 32.500 -0.026 0.000 1.436 57 K HN -0.327 nan 8.250 nan 0.000 0.400 58 T N 2.738 117.288 114.554 -0.007 0.000 2.794 58 T HA 0.280 4.629 4.350 -0.001 0.000 0.296 58 T C 1.096 175.799 174.700 0.005 0.000 0.949 58 T CA -0.528 61.573 62.100 0.001 0.000 1.101 58 T CB 0.100 68.973 68.868 0.010 0.000 0.905 58 T HN 0.599 nan 8.240 nan 0.000 0.516 59 I N -0.010 120.565 120.570 0.009 0.000 4.082 59 I HA 0.564 4.734 4.170 -0.001 0.000 0.337 59 I C 0.803 176.945 176.117 0.043 0.000 1.352 59 I CA -0.524 60.796 61.300 0.034 0.000 1.097 59 I CB 0.480 38.513 38.000 0.055 0.000 1.048 59 I HN 0.611 nan 8.210 nan 0.000 0.393 60 G N 0.787 109.605 108.800 0.031 0.000 2.752 60 G HA2 0.453 4.412 3.960 -0.001 0.000 0.298 60 G HA3 0.453 4.412 3.960 -0.001 0.000 0.298 60 G C -1.861 173.051 174.900 0.020 0.000 1.434 60 G CA -0.501 44.616 45.100 0.029 0.000 1.004 60 G HN -0.048 nan 8.290 nan 0.000 0.560 61 K N 0.740 121.150 120.400 0.017 0.000 2.687 61 K HA 0.766 5.085 4.320 -0.001 0.000 0.249 61 K C 0.341 176.948 176.600 0.011 0.000 0.994 61 K CA 0.114 56.409 56.287 0.013 0.000 0.913 61 K CB 0.978 33.486 32.500 0.013 0.000 1.202 61 K HN 1.577 nan 8.250 nan 0.000 0.460 62 G N 0.710 109.514 108.800 0.008 0.000 2.990 62 G HA2 0.418 4.378 3.960 -0.001 0.000 0.208 62 G HA3 0.418 4.378 3.960 -0.001 0.000 0.208 62 G C 1.009 175.911 174.900 0.003 0.000 1.334 62 G CA 0.244 45.348 45.100 0.007 0.000 1.024 62 G HN 0.739 nan 8.290 nan 0.000 0.574 63 N N -1.898 116.803 118.700 0.002 0.000 2.336 63 N HA 0.206 4.945 4.740 -0.001 0.000 0.177 63 N C 2.375 177.882 175.510 -0.004 0.000 1.018 63 N CA 1.657 54.707 53.050 -0.000 0.000 0.878 63 N CB -0.768 37.719 38.487 0.000 0.000 0.997 63 N HN 0.779 nan 8.380 nan 0.000 0.433 64 F N 0.187 120.135 119.950 -0.005 0.000 2.098 64 F HA 0.662 5.188 4.527 -0.001 0.000 0.294 64 F C 1.540 177.330 175.800 -0.017 0.000 1.107 64 F CA 0.988 58.983 58.000 -0.009 0.000 1.234 64 F CB -0.870 38.128 39.000 -0.004 0.000 1.002 64 F HN 0.737 nan 8.300 nan 0.000 0.472 65 A N -0.665 122.147 122.820 -0.014 0.000 2.469 65 A HA 0.640 4.959 4.320 -0.001 0.000 0.299 65 A C -0.655 176.922 177.584 -0.011 0.000 1.098 65 A CA -0.717 51.308 52.037 -0.020 0.000 0.737 65 A CB 1.399 20.389 19.000 -0.016 0.000 1.312 65 A HN 0.445 nan 8.150 nan 0.000 0.414 66 K N 0.563 120.954 120.400 -0.014 0.000 2.270 66 K HA 0.666 4.985 4.320 -0.001 0.000 0.255 66 K C -1.607 174.994 176.600 0.003 0.000 0.936 66 K CA -0.388 55.898 56.287 -0.001 0.000 0.809 66 K CB 1.897 34.398 32.500 0.002 0.000 1.131 66 K HN 0.442 nan 8.250 nan 0.000 0.427 67 V N 4.798 124.719 119.914 0.012 0.000 2.448 67 V HA 0.409 4.528 4.120 -0.001 0.000 0.295 67 V C -0.579 175.521 176.094 0.010 0.000 1.025 67 V CA -0.914 61.396 62.300 0.016 0.000 0.859 67 V CB 1.488 33.328 31.823 0.028 0.000 0.988 67 V HN 0.662 nan 8.190 nan 0.000 0.431 68 K N 3.568 123.969 120.400 0.002 0.000 2.182 68 K HA 0.534 4.854 4.320 -0.001 0.000 0.262 68 K C -0.709 175.851 176.600 -0.067 0.000 0.957 68 K CA -0.982 55.293 56.287 -0.020 0.000 0.842 68 K CB 2.661 35.161 32.500 0.000 0.000 1.099 68 K HN 0.478 nan 8.250 nan 0.000 0.438 69 L N 2.151 123.298 121.223 -0.126 0.000 2.416 69 L HA 0.290 4.629 4.340 -0.001 0.000 0.272 69 L C -0.421 176.371 176.870 -0.129 0.000 1.161 69 L CA 0.590 55.291 54.840 -0.231 0.000 0.845 69 L CB 0.472 42.331 42.059 -0.334 0.000 1.119 69 L HN 0.815 nan 8.230 nan 0.000 0.464 70 A N 5.658 128.416 122.820 -0.103 0.000 2.566 70 A HA 0.794 5.114 4.320 -0.001 0.000 0.292 70 A C -1.017 176.580 177.584 0.022 0.000 1.112 70 A CA -0.839 51.189 52.037 -0.015 0.000 0.707 70 A CB 1.218 20.245 19.000 0.046 0.000 1.302 70 A HN 0.714 nan 8.150 nan 0.000 0.409 71 R N 0.872 121.401 120.500 0.048 0.000 2.445 71 R HA 0.346 4.686 4.340 -0.001 0.000 0.308 71 R C -0.840 175.531 176.300 0.119 0.000 0.961 71 R CA -0.494 55.643 56.100 0.061 0.000 0.862 71 R CB 0.776 31.073 30.300 -0.005 0.000 1.144 71 R HN 0.947 nan 8.270 nan 0.000 0.447 72 H N 5.497 124.598 119.070 0.051 0.000 2.944 72 H HA 0.036 4.592 4.556 -0.001 0.000 0.278 72 H C 0.893 176.151 175.328 -0.117 0.000 1.083 72 H CA 0.105 56.099 56.048 -0.091 0.000 1.479 72 H CB 0.909 30.653 29.762 -0.030 0.000 1.486 72 H HN 0.678 nan 8.280 nan 0.000 0.493 73 I N 5.006 125.291 120.570 -0.475 0.000 2.286 73 I HA -0.315 3.854 4.170 -0.001 0.000 0.248 73 I C 2.250 178.201 176.117 -0.277 0.000 1.115 73 I CA 1.099 62.222 61.300 -0.295 0.000 1.392 73 I CB 0.045 37.912 38.000 -0.222 0.000 1.065 73 I HN 0.673 nan 8.210 nan 0.000 0.418 74 L N -0.781 120.152 121.223 -0.484 0.000 2.179 74 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 74 L C 2.208 179.071 176.870 -0.012 0.000 1.096 74 L CA 1.631 56.353 54.840 -0.196 0.000 0.779 74 L CB -0.834 41.158 42.059 -0.112 0.000 0.922 74 L HN 0.381 nan 8.230 nan 0.000 0.443 75 T N -5.145 109.473 114.554 0.107 0.000 3.001 75 T HA 0.281 4.630 4.350 -0.001 0.000 0.251 75 T C 1.531 176.276 174.700 0.075 0.000 1.040 75 T CA 0.453 62.639 62.100 0.145 0.000 0.985 75 T CB 0.855 69.850 68.868 0.212 0.000 1.011 75 T HN 0.367 nan 8.240 nan 0.000 0.509 76 G N 1.964 110.791 108.800 0.045 0.000 2.189 76 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.267 76 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.267 76 G C 0.131 175.053 174.900 0.036 0.000 0.975 76 G CA 0.199 45.315 45.100 0.025 0.000 0.644 76 G HN 0.577 nan 8.290 nan 0.000 0.537 77 K N 1.399 121.833 120.400 0.056 0.000 2.350 77 K HA 0.314 4.633 4.320 -0.001 0.000 0.279 77 K C 0.632 177.242 176.600 0.017 0.000 1.027 77 K CA -0.102 56.187 56.287 0.003 0.000 0.969 77 K CB 0.769 33.217 32.500 -0.086 0.000 0.954 77 K HN 0.553 nan 8.250 nan 0.000 0.474 78 E N 1.370 121.566 120.200 -0.007 0.000 2.313 78 E HA 0.248 4.597 4.350 -0.001 0.000 0.276 78 E C -0.224 176.385 176.600 0.014 0.000 1.031 78 E CA -0.518 55.882 56.400 -0.001 0.000 0.857 78 E CB 1.137 30.834 29.700 -0.004 0.000 1.040 78 E HN 0.374 nan 8.360 nan 0.000 0.408 79 V N -1.275 118.651 119.914 0.020 0.000 3.188 79 V HA 0.853 4.973 4.120 -0.001 0.000 0.305 79 V C -1.106 174.991 176.094 0.006 0.000 1.232 79 V CA -1.136 61.216 62.300 0.086 0.000 1.043 79 V CB 1.709 33.601 31.823 0.114 0.000 1.068 79 V HN 0.660 nan 8.190 nan 0.000 0.439 80 A N 1.310 124.171 122.820 0.068 0.000 2.304 80 A HA 0.857 5.177 4.320 -0.001 0.000 0.323 80 A C -0.657 176.923 177.584 -0.007 0.000 1.195 80 A CA -0.680 51.371 52.037 0.023 0.000 0.826 80 A CB 1.433 20.512 19.000 0.131 0.000 1.184 80 A HN 1.449 nan 8.150 nan 0.000 0.496 81 V N 3.497 123.391 119.914 -0.034 0.000 2.334 81 V HA 0.275 4.394 4.120 -0.001 0.000 0.281 81 V C 0.289 176.389 176.094 0.011 0.000 1.016 81 V CA -0.604 61.675 62.300 -0.036 0.000 0.832 81 V CB 1.276 33.067 31.823 -0.053 0.000 0.999 81 V HN 0.892 nan 8.190 nan 0.000 0.439 82 K N 5.578 125.984 120.400 0.009 0.000 2.316 82 K HA 0.503 4.823 4.320 -0.001 0.000 0.289 82 K C -0.812 175.773 176.600 -0.026 0.000 1.070 82 K CA -0.320 55.966 56.287 -0.001 0.000 0.928 82 K CB 0.508 33.004 32.500 -0.006 0.000 1.039 82 K HN 0.617 nan 8.250 nan 0.000 0.480 83 I N 6.887 127.424 120.570 -0.054 0.000 2.328 83 I HA 0.269 4.438 4.170 -0.001 0.000 0.287 83 I C -0.417 175.592 176.117 -0.179 0.000 1.012 83 I CA -0.682 60.507 61.300 -0.185 0.000 1.195 83 I CB 1.091 39.034 38.000 -0.095 0.000 1.350 83 I HN 0.433 nan 8.210 nan 0.000 0.464 84 I N 5.212 125.646 120.570 -0.227 0.000 2.355 84 I HA 0.178 4.348 4.170 -0.001 0.000 0.288 84 I C -0.046 175.988 176.117 -0.138 0.000 0.999 84 I CA -0.487 60.734 61.300 -0.132 0.000 1.163 84 I CB 1.425 39.376 38.000 -0.082 0.000 1.316 84 I HN 0.449 nan 8.210 nan 0.000 0.454 85 D N 6.649 126.996 120.400 -0.088 0.000 2.383 85 D HA 0.055 4.694 4.640 -0.001 0.000 0.245 85 D C 0.983 177.265 176.300 -0.029 0.000 1.263 85 D CA 0.226 54.191 54.000 -0.059 0.000 0.936 85 D CB 0.730 41.508 40.800 -0.037 0.000 1.053 85 D HN 0.410 nan 8.370 nan 0.000 0.507 86 K N 0.971 121.361 120.400 -0.017 0.000 2.280 86 K HA -0.112 4.207 4.320 -0.001 0.000 0.202 86 K C 1.861 178.464 176.600 0.004 0.000 1.047 86 K CA 1.348 57.642 56.287 0.012 0.000 0.942 86 K CB 0.022 32.553 32.500 0.051 0.000 0.739 86 K HN 0.486 nan 8.250 nan 0.000 0.457 87 T N -0.903 113.651 114.554 0.000 0.000 3.007 87 T HA -0.083 4.267 4.350 -0.001 0.000 0.270 87 T C 1.641 176.338 174.700 -0.006 0.000 1.107 87 T CA 0.700 62.800 62.100 -0.001 0.000 1.118 87 T CB 0.052 68.922 68.868 0.002 0.000 0.889 87 T HN 0.032 nan 8.240 nan 0.000 0.506 88 Q N 0.366 120.161 119.800 -0.008 0.000 2.424 88 Q HA 0.353 4.693 4.340 -0.001 0.000 0.204 88 Q C 0.648 176.642 176.000 -0.011 0.000 0.933 88 Q CA 0.166 55.964 55.803 -0.009 0.000 0.929 88 Q CB 0.060 28.793 28.738 -0.009 0.000 1.037 88 Q HN 0.577 nan 8.270 nan 0.000 0.511 89 L N 2.885 124.100 121.223 -0.013 0.000 2.350 89 L HA 0.154 4.494 4.340 -0.001 0.000 0.275 89 L C 0.597 177.451 176.870 -0.027 0.000 1.099 89 L CA -0.792 54.038 54.840 -0.017 0.000 0.808 89 L CB 0.413 42.463 42.059 -0.014 0.000 1.149 89 L HN 0.089 nan 8.230 nan 0.000 0.442 90 N N 0.796 119.479 118.700 -0.028 0.000 2.327 90 N HA 0.088 4.828 4.740 -0.001 0.000 0.257 90 N C 0.673 176.151 175.510 -0.053 0.000 1.281 90 N CA -0.483 52.545 53.050 -0.036 0.000 0.942 90 N CB 0.357 38.826 38.487 -0.029 0.000 1.199 90 N HN 0.476 nan 8.380 nan 0.000 0.532 91 S N -0.407 115.257 115.700 -0.060 0.000 2.359 91 S HA -0.215 4.254 4.470 -0.001 0.000 0.223 91 S C 1.817 176.370 174.600 -0.080 0.000 1.039 91 S CA 2.058 60.209 58.200 -0.081 0.000 1.042 91 S CB -0.798 62.361 63.200 -0.068 0.000 0.915 91 S HN 0.798 nan 8.310 nan 0.000 0.439 92 S N 1.435 117.103 115.700 -0.055 0.000 2.423 92 S HA -0.006 4.463 4.470 -0.001 0.000 0.231 92 S C 1.883 176.460 174.600 -0.037 0.000 1.014 92 S CA 1.054 59.227 58.200 -0.044 0.000 0.965 92 S CB -0.455 62.726 63.200 -0.031 0.000 0.785 92 S HN 0.396 nan 8.310 nan 0.000 0.495 93 S N 2.248 117.928 115.700 -0.035 0.000 2.383 93 S HA 0.156 4.625 4.470 -0.001 0.000 0.227 93 S C 1.747 176.335 174.600 -0.020 0.000 1.026 93 S CA 0.893 59.082 58.200 -0.019 0.000 0.981 93 S CB -0.496 62.697 63.200 -0.013 0.000 0.818 93 S HN 0.392 nan 8.310 nan 0.000 0.472 94 L N 1.408 122.591 121.223 -0.068 0.000 2.056 94 L HA -0.134 4.205 4.340 -0.001 0.000 0.207 94 L C 3.055 179.818 176.870 -0.179 0.000 1.078 94 L CA 1.261 56.017 54.840 -0.140 0.000 0.749 94 L CB -0.702 41.196 42.059 -0.269 0.000 0.901 94 L HN 0.332 nan 8.230 nan 0.000 0.433 95 Q N 0.615 120.326 119.800 -0.147 0.000 2.061 95 Q HA -0.281 4.059 4.340 -0.001 0.000 0.204 95 Q C 2.603 178.614 176.000 0.019 0.000 0.984 95 Q CA 2.423 58.176 55.803 -0.084 0.000 0.846 95 Q CB -0.399 28.300 28.738 -0.066 0.000 0.902 95 Q HN 0.633 nan 8.270 nan 0.000 0.421 96 K N 0.308 120.720 120.400 0.020 0.000 2.097 96 K HA 0.067 4.386 4.320 -0.001 0.000 0.205 96 K C 2.080 178.731 176.600 0.085 0.000 1.050 96 K CA 1.396 57.710 56.287 0.045 0.000 0.938 96 K CB -1.073 31.441 32.500 0.024 0.000 0.718 96 K HN 0.469 nan 8.250 nan 0.000 0.442 97 L N -0.420 120.875 121.223 0.120 0.000 2.046 97 L HA 0.070 4.409 4.340 -0.001 0.000 0.208 97 L C 2.259 179.271 176.870 0.237 0.000 1.077 97 L CA 1.828 56.767 54.840 0.165 0.000 0.747 97 L CB -0.556 41.630 42.059 0.210 0.000 0.896 97 L HN 0.331 nan 8.230 nan 0.000 0.432 98 F N 0.262 120.200 119.950 -0.021 0.000 2.113 98 F HA -0.117 4.409 4.527 -0.001 0.000 0.297 98 F C 2.822 178.605 175.800 -0.028 0.000 1.103 98 F CA 1.673 59.659 58.000 -0.023 0.000 1.248 98 F CB -0.916 38.074 39.000 -0.016 0.000 0.999 98 F HN 0.141 nan 8.300 nan 0.000 0.475 99 R N 0.769 121.369 120.500 0.166 0.000 2.096 99 R HA -0.253 4.086 4.340 -0.001 0.000 0.240 99 R C 2.225 178.538 176.300 0.022 0.000 1.139 99 R CA 2.111 58.254 56.100 0.071 0.000 0.952 99 R CB -0.505 29.831 30.300 0.059 0.000 0.854 99 R HN 0.439 nan 8.270 nan 0.000 0.436 100 E N -0.157 120.062 120.200 0.033 0.000 2.077 100 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 100 E C 1.896 178.456 176.600 -0.067 0.000 0.989 100 E CA 1.619 58.022 56.400 0.004 0.000 0.800 100 E CB -0.020 29.703 29.700 0.037 0.000 0.746 100 E HN 0.233 nan 8.360 nan 0.000 0.452 101 V N 1.136 121.003 119.914 -0.078 0.000 2.287 101 V HA -0.287 3.833 4.120 -0.001 0.000 0.248 101 V C 2.672 178.661 176.094 -0.175 0.000 1.053 101 V CA 2.316 64.521 62.300 -0.158 0.000 1.027 101 V CB -0.648 31.044 31.823 -0.218 0.000 0.646 101 V HN 0.319 nan 8.190 nan 0.000 0.447 102 R N -0.373 120.055 120.500 -0.120 0.000 2.096 102 R HA -0.122 4.218 4.340 -0.001 0.000 0.235 102 R C 2.197 178.423 176.300 -0.125 0.000 1.127 102 R CA 1.673 57.711 56.100 -0.102 0.000 0.968 102 R CB -0.270 30.004 30.300 -0.043 0.000 0.861 102 R HN 0.496 nan 8.270 nan 0.000 0.440 103 I N 0.056 120.537 120.570 -0.148 0.000 2.202 103 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 103 I C 2.351 178.290 176.117 -0.297 0.000 1.091 103 I CA 1.191 62.351 61.300 -0.233 0.000 1.368 103 I CB -0.150 37.673 38.000 -0.295 0.000 1.058 103 I HN 0.261 nan 8.210 nan 0.000 0.410 104 M N 0.192 119.620 119.600 -0.287 0.000 2.213 104 M HA -0.206 4.274 4.480 -0.001 0.000 0.263 104 M C 2.146 178.291 176.300 -0.260 0.000 1.062 104 M CA 1.678 56.812 55.300 -0.277 0.000 1.105 104 M CB -0.448 32.011 32.600 -0.235 0.000 1.385 104 M HN 0.146 nan 8.290 nan 0.000 0.417 105 K N -0.409 119.812 120.400 -0.300 0.000 2.211 105 K HA -0.065 4.254 4.320 -0.001 0.000 0.203 105 K C 1.746 178.338 176.600 -0.012 0.000 1.050 105 K CA 0.829 56.934 56.287 -0.304 0.000 0.945 105 K CB 0.071 32.398 32.500 -0.288 0.000 0.732 105 K HN 0.165 nan 8.250 nan 0.000 0.451 106 V N 1.217 121.106 119.914 -0.042 0.000 3.354 106 V HA 0.043 4.163 4.120 -0.001 0.000 0.258 106 V C 0.609 176.741 176.094 0.064 0.000 1.159 106 V CA 0.379 62.691 62.300 0.019 0.000 1.125 106 V CB 0.036 31.843 31.823 -0.027 0.000 0.774 106 V HN 0.157 nan 8.190 nan 0.000 0.464 107 L N 1.614 122.860 121.223 0.038 0.000 2.276 107 L HA 0.430 4.770 4.340 -0.001 0.000 0.286 107 L C -0.096 176.895 176.870 0.202 0.000 1.061 107 L CA -0.016 54.927 54.840 0.171 0.000 0.807 107 L CB 0.721 42.788 42.059 0.013 0.000 1.177 107 L HN 0.136 nan 8.230 nan 0.000 0.429 108 N N 2.645 121.527 118.700 0.303 0.000 2.675 108 N HA 0.223 4.963 4.740 -0.001 0.000 0.254 108 N C -1.399 174.074 175.510 -0.062 0.000 1.224 108 N CA -0.365 52.766 53.050 0.135 0.000 0.777 108 N CB 0.480 39.075 38.487 0.179 0.000 1.256 108 N HN 0.528 nan 8.380 nan 0.000 0.531 109 H N 3.164 122.057 119.070 -0.294 0.000 2.865 109 H HA 0.388 4.944 4.556 -0.001 0.000 0.362 109 H C -2.189 172.897 175.328 -0.404 0.000 1.114 109 H CA -1.556 54.098 56.048 -0.657 0.000 1.208 109 H CB 2.670 31.914 29.762 -0.862 0.000 1.727 109 H HN 0.267 nan 8.280 nan 0.000 0.534 110 P HA -0.063 nan 4.420 nan 0.000 0.225 110 P C -0.155 177.113 177.300 -0.053 0.000 1.148 110 P CA 0.999 63.953 63.100 -0.245 0.000 0.779 110 P CB 0.386 31.913 31.700 -0.287 0.000 0.780 111 N N -0.683 118.099 118.700 0.138 0.000 2.328 111 N HA 0.265 5.004 4.740 -0.001 0.000 0.247 111 N C -0.170 175.360 175.510 0.032 0.000 1.165 111 N CA -0.138 52.959 53.050 0.078 0.000 0.873 111 N CB 0.358 38.882 38.487 0.061 0.000 1.125 111 N HN 0.132 nan 8.380 nan 0.000 0.513 112 I N 0.921 121.521 120.570 0.051 0.000 2.447 112 I HA 0.236 4.405 4.170 -0.001 0.000 0.287 112 I C -0.080 176.062 176.117 0.042 0.000 1.023 112 I CA -1.177 60.158 61.300 0.058 0.000 1.083 112 I CB 2.165 40.211 38.000 0.077 0.000 1.245 112 I HN -0.209 nan 8.210 nan 0.000 0.434 113 V N 5.746 125.687 119.914 0.045 0.000 2.621 113 V HA -0.158 3.962 4.120 -0.001 0.000 0.300 113 V C 0.610 176.666 176.094 -0.063 0.000 1.031 113 V CA 0.569 62.866 62.300 -0.005 0.000 1.210 113 V CB -0.223 31.605 31.823 0.009 0.000 0.864 113 V HN 0.598 nan 8.190 nan 0.000 0.477 114 K N 4.920 125.233 120.400 -0.144 0.000 2.322 114 K HA 0.309 4.629 4.320 -0.001 0.000 0.283 114 K C -0.646 175.637 176.600 -0.528 0.000 1.042 114 K CA -0.336 55.786 56.287 -0.275 0.000 0.958 114 K CB 0.803 33.165 32.500 -0.230 0.000 0.984 114 K HN 0.509 nan 8.250 nan 0.000 0.473 115 L N 5.517 126.536 121.223 -0.340 0.000 2.331 115 L HA 0.272 4.612 4.340 -0.001 0.000 0.278 115 L C -0.364 176.416 176.870 -0.150 0.000 1.106 115 L CA 0.608 55.273 54.840 -0.292 0.000 0.824 115 L CB 0.234 42.130 42.059 -0.270 0.000 1.142 115 L HN 0.770 nan 8.230 nan 0.000 0.443 116 F N 1.707 121.773 119.950 0.195 0.000 2.553 116 F HA 0.378 4.904 4.527 -0.000 0.000 0.282 116 F C 0.715 176.705 175.800 0.317 0.000 1.089 116 F CA -0.172 57.971 58.000 0.240 0.000 1.411 116 F CB 0.123 39.199 39.000 0.126 0.000 1.125 116 F HN 0.535 nan 8.300 nan 0.000 0.610 117 E N -0.176 120.262 120.200 0.396 0.000 2.375 117 E HA 0.531 4.881 4.350 -0.001 0.000 0.280 117 E C -1.925 174.785 176.600 0.184 0.000 0.972 117 E CA -0.503 56.097 56.400 0.333 0.000 0.782 117 E CB 2.559 32.452 29.700 0.322 0.000 1.229 117 E HN -0.223 nan 8.360 nan 0.000 0.439 118 V N 4.934 124.951 119.914 0.172 0.000 2.407 118 V HA 0.442 4.562 4.120 -0.001 0.000 0.291 118 V C -0.266 175.904 176.094 0.128 0.000 1.018 118 V CA -0.554 61.799 62.300 0.088 0.000 0.842 118 V CB 1.220 33.042 31.823 -0.002 0.000 0.996 118 V HN 0.566 nan 8.190 nan 0.000 0.426 119 I N 4.463 125.133 120.570 0.167 0.000 2.330 119 I HA 0.458 4.628 4.170 -0.001 0.000 0.289 119 I C 0.037 176.294 176.117 0.233 0.000 1.001 119 I CA -0.344 61.070 61.300 0.190 0.000 1.193 119 I CB 1.404 39.504 38.000 0.167 0.000 1.345 119 I HN 0.598 nan 8.210 nan 0.000 0.461 120 E N 5.365 125.653 120.200 0.146 0.000 2.145 120 E HA 0.428 4.778 4.350 -0.001 0.000 0.270 120 E C -0.419 176.258 176.600 0.128 0.000 0.906 120 E CA -0.548 55.917 56.400 0.107 0.000 0.761 120 E CB 2.241 31.960 29.700 0.033 0.000 1.116 120 E HN 0.672 nan 8.360 nan 0.000 0.408 121 T N -0.945 113.693 114.554 0.141 0.000 2.883 121 T HA 0.262 4.612 4.350 -0.001 0.000 0.284 121 T C 0.953 175.707 174.700 0.090 0.000 1.041 121 T CA -0.746 61.426 62.100 0.120 0.000 1.007 121 T CB 1.449 70.411 68.868 0.157 0.000 1.220 121 T HN 0.340 nan 8.240 nan 0.000 0.552 122 E N 0.238 120.484 120.200 0.078 0.000 2.058 122 E HA -0.135 4.215 4.350 -0.001 0.000 0.194 122 E C 1.871 178.507 176.600 0.060 0.000 0.997 122 E CA 1.252 57.693 56.400 0.068 0.000 0.801 122 E CB -0.015 29.718 29.700 0.056 0.000 0.746 122 E HN 0.552 nan 8.360 nan 0.000 0.450 123 K N -0.362 120.069 120.400 0.052 0.000 2.284 123 K HA 0.073 4.393 4.320 -0.001 0.000 0.198 123 K C 0.248 176.850 176.600 0.004 0.000 1.048 123 K CA 0.579 56.885 56.287 0.031 0.000 0.987 123 K CB 0.851 33.368 32.500 0.029 0.000 0.800 123 K HN -0.046 nan 8.250 nan 0.000 0.486 124 T N 1.076 115.626 114.554 -0.007 0.000 2.886 124 T HA 0.401 4.751 4.350 -0.001 0.000 0.292 124 T C -1.411 173.195 174.700 -0.157 0.000 1.012 124 T CA -0.684 61.335 62.100 -0.135 0.000 0.982 124 T CB 2.165 70.906 68.868 -0.212 0.000 1.018 124 T HN -0.116 nan 8.240 nan 0.000 0.451 125 L N 3.247 124.327 121.223 -0.238 0.000 2.322 125 L HA 0.634 4.974 4.340 -0.001 0.000 0.281 125 L C -1.721 174.954 176.870 -0.325 0.000 1.014 125 L CA -0.603 54.137 54.840 -0.167 0.000 0.815 125 L CB 0.799 42.815 42.059 -0.071 0.000 1.247 125 L HN 0.625 nan 8.230 nan 0.000 0.421 126 Y N 5.369 125.668 120.300 -0.002 0.000 2.341 126 Y HA 0.607 5.157 4.550 -0.001 0.000 0.338 126 Y C -0.597 175.281 175.900 -0.036 0.000 0.965 126 Y CA -0.721 57.369 58.100 -0.016 0.000 1.108 126 Y CB 1.393 39.851 38.460 -0.003 0.000 1.180 126 Y HN 0.316 nan 8.280 nan 0.000 0.458 127 L N 4.751 126.014 121.223 0.067 0.000 2.342 127 L HA 0.566 4.906 4.340 -0.001 0.000 0.276 127 L C -1.009 175.856 176.870 -0.009 0.000 0.997 127 L CA -0.926 53.918 54.840 0.006 0.000 0.838 127 L CB 1.431 43.471 42.059 -0.031 0.000 1.224 127 L HN 0.371 nan 8.230 nan 0.000 0.416 128 V N 5.385 125.288 119.914 -0.019 0.000 2.370 128 V HA 0.553 4.673 4.120 -0.001 0.000 0.279 128 V C 0.259 176.379 176.094 0.045 0.000 1.029 128 V CA -0.307 61.957 62.300 -0.061 0.000 0.870 128 V CB 1.405 33.113 31.823 -0.191 0.000 0.984 128 V HN 0.818 nan 8.190 nan 0.000 0.451 129 M N 1.942 121.577 119.600 0.058 0.000 2.755 129 M HA 0.654 5.134 4.480 -0.001 0.000 0.273 129 M C -0.561 175.762 176.300 0.038 0.000 1.278 129 M CA -0.864 54.374 55.300 -0.104 0.000 0.819 129 M CB 2.092 34.625 32.600 -0.111 0.000 1.694 129 M HN 0.474 nan 8.290 nan 0.000 0.460 130 E N 1.356 121.448 120.200 -0.179 0.000 2.465 130 E HA -0.002 4.348 4.350 -0.001 0.000 0.260 130 E C -1.791 174.901 176.600 0.154 0.000 0.980 130 E CA -0.060 56.401 56.400 0.101 0.000 0.927 130 E CB 0.547 30.217 29.700 -0.050 0.000 0.934 130 E HN 0.535 nan 8.360 nan 0.000 0.459 131 Y N 3.703 124.033 120.300 0.051 0.000 2.365 131 Y HA 0.393 4.942 4.550 -0.001 0.000 0.340 131 Y C -0.659 175.244 175.900 0.004 0.000 1.016 131 Y CA -0.985 57.126 58.100 0.018 0.000 1.196 131 Y CB 0.900 39.369 38.460 0.015 0.000 1.167 131 Y HN 0.485 nan 8.280 nan 0.000 0.509 132 A N 4.572 127.135 122.820 -0.429 0.000 2.341 132 A HA 0.388 4.708 4.320 -0.001 0.000 0.326 132 A C 0.716 177.854 177.584 -0.745 0.000 1.402 132 A CA -0.009 51.767 52.037 -0.436 0.000 0.957 132 A CB -0.306 18.572 19.000 -0.203 0.000 1.151 132 A HN 0.926 nan 8.150 nan 0.000 0.533 133 S N 1.689 116.917 115.700 -0.786 0.000 2.562 133 S HA 0.042 4.512 4.470 -0.001 0.000 0.221 133 S C 1.314 175.754 174.600 -0.267 0.000 0.975 133 S CA 0.750 58.541 58.200 -0.681 0.000 0.918 133 S CB 0.095 63.083 63.200 -0.353 0.000 0.772 133 S HN 0.922 nan 8.310 nan 0.000 0.531 134 G N 0.556 109.228 108.800 -0.214 0.000 3.141 134 G HA2 0.511 4.470 3.960 -0.001 0.000 0.218 134 G HA3 0.511 4.470 3.960 -0.001 0.000 0.218 134 G C 0.855 175.708 174.900 -0.078 0.000 1.170 134 G CA 0.009 45.038 45.100 -0.119 0.000 0.769 134 G HN 1.048 nan 8.290 nan 0.000 0.546 135 G N 0.107 108.856 108.800 -0.086 0.000 2.632 135 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.224 135 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.224 135 G C -0.397 174.481 174.900 -0.036 0.000 1.341 135 G CA -0.400 44.682 45.100 -0.031 0.000 0.880 135 G HN 0.460 nan 8.290 nan 0.000 0.566 136 E N -0.686 119.516 120.200 0.004 0.000 2.242 136 E HA 0.467 4.816 4.350 -0.001 0.000 0.275 136 E C 1.427 178.047 176.600 0.033 0.000 1.002 136 E CA -0.456 55.945 56.400 0.002 0.000 0.841 136 E CB 2.061 31.770 29.700 0.016 0.000 1.109 136 E HN 0.356 nan 8.360 nan 0.000 0.394 137 V N 2.223 122.140 119.914 0.006 0.000 2.332 137 V HA -0.344 3.775 4.120 -0.001 0.000 0.248 137 V C 2.460 178.638 176.094 0.140 0.000 1.055 137 V CA 2.639 64.968 62.300 0.049 0.000 1.038 137 V CB -1.124 30.704 31.823 0.010 0.000 0.651 137 V HN 0.811 nan 8.190 nan 0.000 0.450 138 F N 0.848 120.853 119.950 0.092 0.000 2.032 138 F HA -0.359 4.167 4.527 -0.001 0.000 0.297 138 F C 2.390 178.258 175.800 0.113 0.000 1.125 138 F CA 2.637 60.697 58.000 0.099 0.000 1.202 138 F CB -1.544 37.497 39.000 0.069 0.000 0.958 138 F HN 0.378 nan 8.300 nan 0.000 0.491 139 D N -1.919 118.544 120.400 0.105 0.000 2.182 139 D HA -0.170 4.469 4.640 -0.001 0.000 0.201 139 D C 1.776 178.158 176.300 0.137 0.000 0.986 139 D CA 1.861 55.921 54.000 0.100 0.000 0.847 139 D CB -0.972 39.880 40.800 0.086 0.000 0.942 139 D HN 0.727 nan 8.370 nan 0.000 0.467 140 Y N 0.927 121.249 120.300 0.036 0.000 2.373 140 Y HA -0.010 4.539 4.550 -0.001 0.000 0.293 140 Y C 1.992 177.980 175.900 0.148 0.000 1.129 140 Y CA 0.795 58.919 58.100 0.041 0.000 1.226 140 Y CB -0.063 38.388 38.460 -0.015 0.000 1.000 140 Y HN -0.111 nan 8.280 nan 0.000 0.549 141 L N -1.680 119.674 121.223 0.218 0.000 2.102 141 L HA -0.120 4.220 4.340 -0.001 0.000 0.202 141 L C 2.337 179.228 176.870 0.035 0.000 1.076 141 L CA 0.630 55.560 54.840 0.150 0.000 0.761 141 L CB -0.740 41.398 42.059 0.133 0.000 0.921 141 L HN -0.020 nan 8.230 nan 0.000 0.444 142 V N 0.469 120.409 119.914 0.043 0.000 2.324 142 V HA -0.364 3.756 4.120 -0.001 0.000 0.250 142 V C 2.689 178.778 176.094 -0.009 0.000 1.060 142 V CA 2.134 64.444 62.300 0.016 0.000 1.042 142 V CB -0.914 30.929 31.823 0.033 0.000 0.650 142 V HN 0.510 nan 8.190 nan 0.000 0.450 143 A N -0.142 122.671 122.820 -0.012 0.000 1.898 143 A HA -0.155 4.164 4.320 -0.001 0.000 0.214 143 A C 2.050 179.605 177.584 -0.049 0.000 1.183 143 A CA 1.698 53.714 52.037 -0.035 0.000 0.622 143 A CB -0.570 18.406 19.000 -0.040 0.000 0.824 143 A HN 0.896 nan 8.150 nan 0.000 0.444 144 H N -2.872 116.044 119.070 -0.257 0.000 2.705 144 H HA 0.466 5.022 4.556 -0.001 0.000 0.269 144 H C 0.775 175.991 175.328 -0.187 0.000 0.998 144 H CA 0.642 56.530 56.048 -0.267 0.000 1.193 144 H CB 0.176 29.673 29.762 -0.443 0.000 1.485 144 H HN 0.801 nan 8.280 nan 0.000 0.521 145 G N 1.449 110.018 108.800 -0.386 0.000 2.627 145 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.214 145 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.214 145 G C -0.681 173.964 174.900 -0.425 0.000 1.331 145 G CA -0.558 44.322 45.100 -0.367 0.000 0.891 145 G HN 0.780 nan 8.290 nan 0.000 0.539 146 R N -0.356 119.957 120.500 -0.312 0.000 2.638 146 R HA 0.359 4.698 4.340 -0.001 0.000 0.268 146 R C 0.741 176.883 176.300 -0.264 0.000 1.006 146 R CA 0.223 56.178 56.100 -0.243 0.000 1.088 146 R CB 0.111 30.248 30.300 -0.271 0.000 0.950 146 R HN 0.538 nan 8.270 nan 0.000 0.419 147 M N 2.471 122.038 119.600 -0.055 0.000 2.242 147 M HA 0.218 4.698 4.480 -0.001 0.000 0.344 147 M C 0.210 176.512 176.300 0.003 0.000 1.140 147 M CA -0.329 55.014 55.300 0.072 0.000 1.160 147 M CB 0.954 33.683 32.600 0.215 0.000 1.491 147 M HN 0.434 nan 8.290 nan 0.000 0.459 148 K N 2.042 122.458 120.400 0.026 0.000 2.258 148 K HA 0.058 4.377 4.320 -0.001 0.000 0.264 148 K C 0.756 177.405 176.600 0.082 0.000 1.007 148 K CA 0.069 56.363 56.287 0.012 0.000 0.941 148 K CB 0.490 32.993 32.500 0.005 0.000 0.966 148 K HN 0.668 nan 8.250 nan 0.000 0.480 149 E N 2.172 122.444 120.200 0.120 0.000 2.130 149 E HA -0.293 4.056 4.350 -0.001 0.000 0.196 149 E C 2.136 178.784 176.600 0.080 0.000 0.998 149 E CA 2.273 58.825 56.400 0.253 0.000 0.806 149 E CB -0.042 29.873 29.700 0.358 0.000 0.738 149 E HN 0.653 nan 8.360 nan 0.000 0.459 150 K N 1.546 121.945 120.400 -0.002 0.000 2.032 150 K HA -0.235 4.084 4.320 -0.001 0.000 0.209 150 K C 1.774 178.369 176.600 -0.009 0.000 1.048 150 K CA 1.811 58.061 56.287 -0.061 0.000 0.927 150 K CB -0.812 31.663 32.500 -0.041 0.000 0.712 150 K HN 0.228 nan 8.250 nan 0.000 0.441 151 E N -0.556 119.674 120.200 0.050 0.000 2.072 151 E HA -0.043 4.307 4.350 -0.001 0.000 0.191 151 E C 2.402 179.076 176.600 0.124 0.000 0.985 151 E CA 0.825 57.275 56.400 0.085 0.000 0.801 151 E CB -0.174 29.601 29.700 0.125 0.000 0.750 151 E HN 0.533 nan 8.360 nan 0.000 0.452 152 A N 1.734 124.657 122.820 0.172 0.000 1.908 152 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 152 A C 2.168 179.947 177.584 0.325 0.000 1.181 152 A CA 1.753 53.936 52.037 0.243 0.000 0.627 152 A CB -0.630 18.530 19.000 0.266 0.000 0.818 152 A HN 0.216 nan 8.150 nan 0.000 0.445 153 R N -0.371 120.246 120.500 0.195 0.000 2.081 153 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 153 R C 2.316 178.675 176.300 0.099 0.000 1.131 153 R CA 1.544 57.645 56.100 0.002 0.000 0.960 153 R CB -0.476 29.480 30.300 -0.574 0.000 0.856 153 R HN 0.434 nan 8.270 nan 0.000 0.436 154 A N 1.807 124.673 122.820 0.077 0.000 1.865 154 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 154 A C 1.991 179.620 177.584 0.074 0.000 1.191 154 A CA 1.775 53.857 52.037 0.076 0.000 0.623 154 A CB -0.407 18.628 19.000 0.057 0.000 0.826 154 A HN 0.289 nan 8.150 nan 0.000 0.444 155 K N -1.330 119.128 120.400 0.097 0.000 2.026 155 K HA -0.116 4.204 4.320 -0.001 0.000 0.208 155 K C 1.815 178.503 176.600 0.147 0.000 1.048 155 K CA 1.322 57.663 56.287 0.090 0.000 0.929 155 K CB -0.761 31.788 32.500 0.082 0.000 0.713 155 K HN 0.471 nan 8.250 nan 0.000 0.439 156 F N 2.667 122.666 119.950 0.081 0.000 2.171 156 F HA -0.126 4.401 4.527 -0.001 0.000 0.300 156 F C 2.354 178.207 175.800 0.088 0.000 1.090 156 F CA 1.176 59.237 58.000 0.102 0.000 1.293 156 F CB -0.130 39.013 39.000 0.237 0.000 1.013 156 F HN -0.053 nan 8.300 nan 0.000 0.486 157 R N -0.247 120.301 120.500 0.080 0.000 2.091 157 R HA -0.216 4.123 4.340 -0.001 0.000 0.238 157 R C 2.209 178.456 176.300 -0.089 0.000 1.136 157 R CA 1.982 58.053 56.100 -0.048 0.000 0.959 157 R CB -0.503 29.744 30.300 -0.090 0.000 0.856 157 R HN 0.432 nan 8.270 nan 0.000 0.437 158 Q N 0.188 119.954 119.800 -0.056 0.000 2.046 158 Q HA -0.105 4.235 4.340 -0.001 0.000 0.200 158 Q C 2.207 178.139 176.000 -0.114 0.000 0.975 158 Q CA 1.289 57.063 55.803 -0.048 0.000 0.836 158 Q CB -0.079 28.643 28.738 -0.027 0.000 0.896 158 Q HN 0.369 nan 8.270 nan 0.000 0.428 159 I N -0.017 120.457 120.570 -0.160 0.000 2.127 159 I HA -0.278 3.892 4.170 -0.001 0.000 0.241 159 I C 2.230 178.159 176.117 -0.313 0.000 1.075 159 I CA 0.988 62.151 61.300 -0.227 0.000 1.334 159 I CB -0.358 37.525 38.000 -0.195 0.000 1.040 159 I HN 0.037 nan 8.210 nan 0.000 0.405 160 V N -0.102 119.555 119.914 -0.429 0.000 2.358 160 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 160 V C 2.632 178.614 176.094 -0.187 0.000 1.047 160 V CA 2.108 64.199 62.300 -0.348 0.000 1.035 160 V CB -0.417 31.170 31.823 -0.393 0.000 0.658 160 V HN 0.474 nan 8.190 nan 0.000 0.452 161 S N -0.016 115.605 115.700 -0.131 0.000 2.359 161 S HA -0.234 4.235 4.470 -0.001 0.000 0.224 161 S C 2.142 176.639 174.600 -0.171 0.000 1.035 161 S CA 1.887 60.081 58.200 -0.011 0.000 1.018 161 S CB -0.335 62.924 63.200 0.098 0.000 0.876 161 S HN 0.621 nan 8.310 nan 0.000 0.448 162 A N 0.605 123.152 122.820 -0.455 0.000 1.877 162 A HA 0.004 4.324 4.320 -0.001 0.000 0.216 162 A C 2.359 179.750 177.584 -0.322 0.000 1.186 162 A CA 1.848 53.404 52.037 -0.803 0.000 0.620 162 A CB -0.997 17.680 19.000 -0.538 0.000 0.822 162 A HN 0.475 nan 8.150 nan 0.000 0.443 163 V N 0.075 119.836 119.914 -0.254 0.000 2.453 163 V HA -0.208 3.911 4.120 -0.001 0.000 0.247 163 V C 2.714 178.550 176.094 -0.431 0.000 1.048 163 V CA 1.927 64.058 62.300 -0.281 0.000 1.049 163 V CB -0.675 30.972 31.823 -0.292 0.000 0.672 163 V HN 0.662 nan 8.190 nan 0.000 0.457 164 Q N -0.273 119.369 119.800 -0.264 0.000 2.119 164 Q HA -0.245 4.095 4.340 -0.001 0.000 0.201 164 Q C 2.186 178.170 176.000 -0.027 0.000 0.972 164 Q CA 2.005 57.717 55.803 -0.153 0.000 0.847 164 Q CB -0.336 28.395 28.738 -0.012 0.000 0.903 164 Q HN 0.772 nan 8.270 nan 0.000 0.433 165 Y N 0.207 120.447 120.300 -0.100 0.000 2.224 165 Y HA -0.237 4.313 4.550 -0.000 0.000 0.289 165 Y C 2.370 178.245 175.900 -0.042 0.000 1.146 165 Y CA 1.750 59.844 58.100 -0.011 0.000 1.182 165 Y CB -0.435 38.077 38.460 0.087 0.000 0.983 165 Y HN 0.201 nan 8.280 nan 0.000 0.524 166 C N 0.183 119.446 119.300 -0.061 0.000 2.446 166 C HA -0.161 4.298 4.460 -0.001 0.000 0.277 166 C C 2.497 177.469 174.990 -0.029 0.000 1.275 166 C CA 1.531 60.500 59.018 -0.081 0.000 1.727 166 C CB -1.539 26.266 27.740 0.107 0.000 2.010 166 C HN 0.672 nan 8.230 nan 0.000 0.486 167 H N 0.311 119.336 119.070 -0.075 0.000 2.352 167 H HA -0.198 4.358 4.556 0.000 0.000 0.299 167 H C 2.366 177.519 175.328 -0.292 0.000 1.097 167 H CA 1.387 57.370 56.048 -0.107 0.000 1.311 167 H CB -0.176 29.563 29.762 -0.039 0.000 1.377 167 H HN 0.603 nan 8.280 nan 0.000 0.504 168 Q N 0.885 120.578 119.800 -0.179 0.000 2.197 168 Q HA -0.138 4.201 4.340 -0.001 0.000 0.207 168 Q C 1.357 176.958 176.000 -0.665 0.000 0.984 168 Q CA 1.226 56.803 55.803 -0.376 0.000 0.869 168 Q CB 0.048 28.640 28.738 -0.245 0.000 0.906 168 Q HN 0.420 nan 8.270 nan 0.000 0.426 169 K N -0.191 119.911 120.400 -0.497 0.000 2.437 169 K HA 0.048 4.368 4.320 -0.001 0.000 0.198 169 K C -0.654 175.840 176.600 -0.178 0.000 1.024 169 K CA -0.149 55.913 56.287 -0.376 0.000 1.148 169 K CB 0.240 32.560 32.500 -0.300 0.000 0.860 169 K HN 0.087 nan 8.250 nan 0.000 0.515 170 F N -0.385 119.560 119.950 -0.008 0.000 3.084 170 F HA -0.252 4.275 4.527 -0.000 0.000 0.286 170 F C -0.006 175.803 175.800 0.016 0.000 0.855 170 F CA 0.265 58.266 58.000 0.001 0.000 1.091 170 F CB -2.326 36.666 39.000 -0.013 0.000 1.177 170 F HN 0.046 nan 8.300 nan 0.000 0.542 171 I N 0.435 121.080 120.570 0.125 0.000 2.336 171 I HA 0.444 4.613 4.170 -0.001 0.000 0.292 171 I C 0.035 176.295 176.117 0.240 0.000 0.991 171 I CA -0.919 60.462 61.300 0.134 0.000 1.227 171 I CB 1.362 39.392 38.000 0.050 0.000 1.366 171 I HN -0.204 nan 8.210 nan 0.000 0.466 172 V N 5.888 125.928 119.914 0.210 0.000 2.417 172 V HA 0.168 4.287 4.120 -0.001 0.000 0.291 172 V C 0.951 177.202 176.094 0.260 0.000 1.024 172 V CA -0.523 61.925 62.300 0.245 0.000 0.861 172 V CB 1.343 33.227 31.823 0.103 0.000 0.985 172 V HN 0.744 nan 8.190 nan 0.000 0.436 173 H N 4.964 124.169 119.070 0.224 0.000 2.270 173 H HA -0.040 4.516 4.556 -0.001 0.000 0.299 173 H C 1.600 176.968 175.328 0.066 0.000 1.077 173 H CA 2.353 58.462 56.048 0.102 0.000 1.294 173 H CB 0.335 30.049 29.762 -0.081 0.000 1.371 173 H HN 0.719 nan 8.280 nan 0.000 0.491 174 R N -0.925 119.750 120.500 0.292 0.000 3.785 174 R HA -0.188 4.151 4.340 -0.001 0.000 0.476 174 R C -0.232 176.230 176.300 0.271 0.000 0.905 174 R CA 1.306 57.545 56.100 0.232 0.000 1.412 174 R CB -1.533 28.876 30.300 0.182 0.000 2.077 174 R HN 0.389 nan 8.270 nan 0.000 0.504 175 D N 0.284 120.894 120.400 0.349 0.000 2.785 175 D HA 0.231 4.871 4.640 -0.001 0.000 0.324 175 D C -0.328 175.976 176.300 0.007 0.000 1.523 175 D CA -0.183 53.938 54.000 0.201 0.000 0.789 175 D CB 0.361 41.258 40.800 0.163 0.000 1.171 175 D HN 0.109 nan 8.370 nan 0.000 0.447 176 L N 1.629 122.751 121.223 -0.169 0.000 2.490 176 L HA 0.205 4.544 4.340 -0.001 0.000 0.274 176 L C 0.786 177.359 176.870 -0.495 0.000 1.201 176 L CA 0.695 55.258 54.840 -0.460 0.000 0.869 176 L CB 0.377 42.215 42.059 -0.369 0.000 1.123 176 L HN 0.151 nan 8.230 nan 0.000 0.484 177 K N 1.619 121.620 120.400 -0.664 0.000 2.580 177 K HA 0.551 4.871 4.320 -0.001 0.000 0.288 177 K C 0.225 176.453 176.600 -0.620 0.000 1.041 177 K CA -0.340 55.280 56.287 -1.111 0.000 0.855 177 K CB 0.818 32.825 32.500 -0.822 0.000 1.543 177 K HN 0.223 nan 8.250 nan 0.000 0.388 178 A N 0.801 123.350 122.820 -0.451 0.000 1.883 178 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 178 A C 1.746 179.271 177.584 -0.099 0.000 1.186 178 A CA 2.215 54.182 52.037 -0.115 0.000 0.624 178 A CB -0.993 18.037 19.000 0.050 0.000 0.822 178 A HN 0.773 nan 8.150 nan 0.000 0.444 179 E N 0.260 120.399 120.200 -0.102 0.000 2.265 179 E HA -0.138 4.211 4.350 -0.001 0.000 0.196 179 E C 1.457 178.002 176.600 -0.091 0.000 0.996 179 E CA 1.364 57.723 56.400 -0.069 0.000 0.832 179 E CB -0.425 29.244 29.700 -0.052 0.000 0.756 179 E HN 0.808 nan 8.360 nan 0.000 0.491 180 N N -0.461 118.146 118.700 -0.155 0.000 2.467 180 N HA 0.059 4.798 4.740 -0.001 0.000 0.184 180 N C -0.477 174.941 175.510 -0.154 0.000 1.106 180 N CA 0.124 53.072 53.050 -0.171 0.000 0.892 180 N CB 0.293 38.602 38.487 -0.297 0.000 0.969 180 N HN 0.052 nan 8.380 nan 0.000 0.454 181 L N 2.030 123.174 121.223 -0.131 0.000 2.283 181 L HA 0.415 4.755 4.340 -0.001 0.000 0.281 181 L C -0.548 176.272 176.870 -0.082 0.000 1.033 181 L CA -0.368 54.407 54.840 -0.107 0.000 0.848 181 L CB 0.733 42.736 42.059 -0.092 0.000 1.226 181 L HN -0.020 nan 8.230 nan 0.000 0.429 182 L N 3.541 124.714 121.223 -0.083 0.000 2.397 182 L HA 0.658 4.998 4.340 -0.001 0.000 0.266 182 L C -0.464 176.338 176.870 -0.113 0.000 1.040 182 L CA -0.941 53.846 54.840 -0.087 0.000 0.800 182 L CB 1.571 43.582 42.059 -0.080 0.000 1.324 182 L HN 0.401 nan 8.230 nan 0.000 0.469 183 L N 0.627 121.768 121.223 -0.137 0.000 2.438 183 L HA 0.312 4.652 4.340 -0.001 0.000 0.270 183 L C -0.840 175.935 176.870 -0.159 0.000 0.972 183 L CA -0.856 53.884 54.840 -0.167 0.000 0.831 183 L CB 1.949 43.866 42.059 -0.236 0.000 1.273 183 L HN 0.634 nan 8.230 nan 0.000 0.405 184 D N 2.445 122.765 120.400 -0.134 0.000 2.356 184 D HA 0.136 4.776 4.640 -0.001 0.000 0.258 184 D C 1.131 177.362 176.300 -0.116 0.000 1.279 184 D CA 0.043 53.967 54.000 -0.128 0.000 1.016 184 D CB 0.781 41.535 40.800 -0.076 0.000 1.107 184 D HN 0.467 nan 8.370 nan 0.000 0.544 185 A N -0.835 121.933 122.820 -0.087 0.000 2.067 185 A HA -0.117 4.202 4.320 -0.001 0.000 0.219 185 A C 1.400 178.956 177.584 -0.045 0.000 1.158 185 A CA 1.213 53.215 52.037 -0.058 0.000 0.661 185 A CB -0.444 18.539 19.000 -0.028 0.000 0.801 185 A HN 0.554 nan 8.150 nan 0.000 0.452 186 D N -0.717 119.655 120.400 -0.046 0.000 2.342 186 D HA 0.152 4.792 4.640 -0.001 0.000 0.221 186 D C 0.247 176.507 176.300 -0.065 0.000 1.101 186 D CA 0.084 54.059 54.000 -0.040 0.000 0.837 186 D CB 0.328 41.114 40.800 -0.023 0.000 0.938 186 D HN 0.216 nan 8.370 nan 0.000 0.508 187 M N -0.012 119.527 119.600 -0.102 0.000 2.818 187 M HA -0.203 4.276 4.480 -0.001 0.000 0.194 187 M C -0.549 175.667 176.300 -0.140 0.000 0.586 187 M CA 0.549 55.751 55.300 -0.164 0.000 0.664 187 M CB -2.319 30.176 32.600 -0.175 0.000 2.418 187 M HN 0.037 nan 8.290 nan 0.000 0.517 188 N N 1.348 119.990 118.700 -0.096 0.000 2.530 188 N HA 0.337 5.077 4.740 -0.001 0.000 0.273 188 N C 0.448 175.905 175.510 -0.090 0.000 1.173 188 N CA -0.254 52.751 53.050 -0.076 0.000 0.967 188 N CB 0.975 39.433 38.487 -0.048 0.000 1.109 188 N HN 0.257 nan 8.380 nan 0.000 0.453 189 I N 1.784 122.308 120.570 -0.078 0.000 2.692 189 I HA -0.007 4.162 4.170 -0.001 0.000 0.284 189 I C 0.652 176.732 176.117 -0.061 0.000 1.159 189 I CA 0.506 61.760 61.300 -0.078 0.000 1.423 189 I CB 0.044 38.006 38.000 -0.065 0.000 1.380 189 I HN 0.178 nan 8.210 nan 0.000 0.580 190 K N 7.383 127.744 120.400 -0.065 0.000 2.604 190 K HA 0.480 4.799 4.320 -0.001 0.000 0.247 190 K C -0.595 175.978 176.600 -0.044 0.000 0.956 190 K CA -0.580 55.682 56.287 -0.042 0.000 0.896 190 K CB 2.072 34.546 32.500 -0.043 0.000 1.131 190 K HN 0.449 nan 8.250 nan 0.000 0.440 191 I N 2.458 123.007 120.570 -0.034 0.000 2.533 191 I HA 0.070 4.239 4.170 -0.001 0.000 0.284 191 I C 0.729 176.864 176.117 0.030 0.000 1.109 191 I CA 0.011 61.284 61.300 -0.044 0.000 1.412 191 I CB 0.788 38.750 38.000 -0.064 0.000 1.396 191 I HN 0.520 nan 8.210 nan 0.000 0.543 192 A N 4.924 127.735 122.820 -0.016 0.000 2.299 192 A HA 0.544 4.864 4.320 -0.001 0.000 0.332 192 A C -0.528 177.073 177.584 0.028 0.000 1.131 192 A CA -0.498 51.559 52.037 0.034 0.000 0.844 192 A CB 0.672 19.673 19.000 0.001 0.000 1.251 192 A HN 0.791 nan 8.150 nan 0.000 0.486 193 D N -0.739 119.723 120.400 0.103 0.000 4.733 193 D HA -0.129 4.511 4.640 -0.001 0.000 0.239 193 D C -0.926 175.348 176.300 -0.042 0.000 1.075 193 D CA 1.288 55.330 54.000 0.071 0.000 1.258 193 D CB -0.833 39.977 40.800 0.017 0.000 0.761 193 D HN 0.312 nan 8.370 nan 0.000 0.378 212 S N 0.347 116.151 115.700 0.172 0.000 2.406 212 S HA 0.067 4.537 4.470 -0.001 0.000 0.224 212 S C 0.031 174.793 174.600 0.271 0.000 1.030 212 S CA 0.969 59.299 58.200 0.218 0.000 0.958 212 S CB -0.695 62.568 63.200 0.106 0.000 0.811 212 S HN 0.191 nan 8.310 nan 0.000 0.489 213 P HA -0.096 nan 4.420 nan 0.000 0.217 213 P C -1.487 175.952 177.300 0.233 0.000 1.158 213 P CA 1.864 65.087 63.100 0.204 0.000 0.887 213 P CB -1.290 30.517 31.700 0.178 0.000 0.792 214 P HA -0.126 nan 4.420 nan 0.000 0.225 214 P C 0.770 178.059 177.300 -0.018 0.000 1.148 214 P CA 1.268 64.396 63.100 0.047 0.000 0.779 214 P CB -0.491 31.134 31.700 -0.124 0.000 0.780 215 Y N -1.180 119.264 120.300 0.239 0.000 2.478 215 Y HA 0.349 4.899 4.550 -0.001 0.000 0.261 215 Y C 1.363 177.482 175.900 0.364 0.000 1.127 215 Y CA -0.490 57.779 58.100 0.280 0.000 1.288 215 Y CB -0.575 37.986 38.460 0.168 0.000 1.084 215 Y HN -0.205 nan 8.280 nan 0.000 0.530 216 A N 1.461 124.507 122.820 0.377 0.000 2.524 216 A HA 0.494 4.814 4.320 -0.001 0.000 0.250 216 A C 0.690 178.310 177.584 0.061 0.000 1.078 216 A CA -0.010 52.162 52.037 0.225 0.000 0.761 216 A CB -0.367 18.622 19.000 -0.018 0.000 1.012 216 A HN 0.342 nan 8.150 nan 0.000 0.500 217 A N 4.716 127.497 122.820 -0.066 0.000 2.406 217 A HA 0.527 4.847 4.320 -0.001 0.000 0.243 217 A C -0.954 176.277 177.584 -0.588 0.000 1.082 217 A CA -0.944 50.576 52.037 -0.861 0.000 0.786 217 A CB -0.206 18.479 19.000 -0.525 0.000 1.029 217 A HN 0.640 nan 8.150 nan 0.000 0.495 218 P HA -0.202 nan 4.420 nan 0.000 0.218 218 P C 1.054 178.264 177.300 -0.150 0.000 1.148 218 P CA 1.582 64.451 63.100 -0.385 0.000 0.822 218 P CB -0.038 31.393 31.700 -0.448 0.000 0.784 219 E N 0.082 120.193 120.200 -0.148 0.000 2.265 219 E HA -0.171 4.179 4.350 -0.001 0.000 0.196 219 E C 1.949 178.562 176.600 0.021 0.000 0.996 219 E CA 0.697 57.078 56.400 -0.032 0.000 0.832 219 E CB -1.275 28.404 29.700 -0.033 0.000 0.756 219 E HN 0.204 nan 8.360 nan 0.000 0.491 220 L N 0.422 121.627 121.223 -0.030 0.000 2.042 220 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 220 L C 1.931 178.526 176.870 -0.459 0.000 1.076 220 L CA 1.684 56.258 54.840 -0.442 0.000 0.749 220 L CB -0.442 41.069 42.059 -0.914 0.000 0.893 220 L HN -0.026 nan 8.230 nan 0.000 0.432 221 F N -1.221 118.666 119.950 -0.104 0.000 2.765 221 F HA 0.131 4.658 4.527 -0.001 0.000 0.302 221 F C 2.124 177.879 175.800 -0.075 0.000 1.111 221 F CA 0.200 58.144 58.000 -0.095 0.000 1.359 221 F CB -0.366 38.571 39.000 -0.104 0.000 1.097 221 F HN 0.183 nan 8.300 nan 0.000 0.577 222 Q N -0.239 119.598 119.800 0.061 0.000 2.356 222 Q HA 0.215 4.555 4.340 -0.001 0.000 0.205 222 Q C 1.643 177.647 176.000 0.008 0.000 0.901 222 Q CA 0.512 56.333 55.803 0.029 0.000 0.938 222 Q CB 0.402 29.143 28.738 0.005 0.000 1.081 222 Q HN 0.421 nan 8.270 nan 0.000 0.517 223 G N 1.471 110.264 108.800 -0.011 0.000 2.160 223 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.251 223 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.251 223 G C 0.074 174.967 174.900 -0.010 0.000 1.008 223 G CA 0.481 45.569 45.100 -0.020 0.000 0.724 223 G HN 0.106 nan 8.290 nan 0.000 0.514 224 K N -0.573 119.826 120.400 -0.001 0.000 2.109 224 K HA 0.587 4.906 4.320 -0.001 0.000 0.243 224 K C 0.735 177.355 176.600 0.033 0.000 1.006 224 K CA -0.575 55.717 56.287 0.008 0.000 0.917 224 K CB 0.706 33.205 32.500 -0.001 0.000 1.081 224 K HN 0.465 nan 8.250 nan 0.000 0.468 225 K N 0.616 121.031 120.400 0.024 0.000 2.485 225 K HA 0.050 4.370 4.320 -0.001 0.000 0.277 225 K C -0.338 176.304 176.600 0.070 0.000 0.990 225 K CA 0.419 56.729 56.287 0.038 0.000 0.994 225 K CB -0.180 32.325 32.500 0.008 0.000 0.906 225 K HN 0.638 nan 8.250 nan 0.000 0.488 226 Y N 1.813 122.082 120.300 -0.051 0.000 2.495 226 Y HA 0.187 4.737 4.550 -0.001 0.000 0.362 226 Y C -0.581 175.303 175.900 -0.027 0.000 0.956 226 Y CA -0.185 57.882 58.100 -0.055 0.000 1.127 226 Y CB 0.344 38.756 38.460 -0.080 0.000 1.173 226 Y HN 0.713 nan 8.280 nan 0.000 0.639 227 D N 0.042 120.394 120.400 -0.080 0.000 2.753 227 D HA 0.190 4.830 4.640 -0.001 0.000 0.291 227 D C 1.167 177.429 176.300 -0.064 0.000 1.075 227 D CA 0.703 54.684 54.000 -0.033 0.000 0.946 227 D CB 0.263 41.055 40.800 -0.014 0.000 1.376 227 D HN 0.484 nan 8.370 nan 0.000 0.482 228 G N 1.080 109.819 108.800 -0.101 0.000 2.547 228 G HA2 0.319 4.278 3.960 -0.001 0.000 0.291 228 G HA3 0.319 4.278 3.960 -0.001 0.000 0.291 228 G C -1.698 173.127 174.900 -0.125 0.000 1.211 228 G CA -0.811 44.235 45.100 -0.090 0.000 0.950 228 G HN -0.110 nan 8.290 nan 0.000 0.504 229 P HA -0.147 nan 4.420 nan 0.000 0.220 229 P C 1.434 178.653 177.300 -0.135 0.000 1.144 229 P CA 1.229 64.085 63.100 -0.406 0.000 0.800 229 P CB 0.143 31.362 31.700 -0.801 0.000 0.772 230 E N 0.266 120.427 120.200 -0.065 0.000 2.338 230 E HA -0.077 4.272 4.350 -0.001 0.000 0.197 230 E C 1.731 178.367 176.600 0.061 0.000 1.007 230 E CA 0.785 57.203 56.400 0.030 0.000 0.849 230 E CB -1.290 28.425 29.700 0.024 0.000 0.774 230 E HN 0.114 nan 8.360 nan 0.000 0.506 231 V N 2.169 122.052 119.914 -0.051 0.000 2.358 231 V HA -0.209 3.911 4.120 -0.001 0.000 0.246 231 V C 1.765 177.928 176.094 0.116 0.000 1.047 231 V CA 2.142 64.377 62.300 -0.108 0.000 1.035 231 V CB -0.487 31.094 31.823 -0.404 0.000 0.658 231 V HN 0.147 nan 8.190 nan 0.000 0.452 232 D N 0.008 120.502 120.400 0.156 0.000 2.144 232 D HA -0.117 4.522 4.640 -0.001 0.000 0.200 232 D C 2.162 178.626 176.300 0.273 0.000 0.978 232 D CA 1.080 55.223 54.000 0.237 0.000 0.833 232 D CB -0.295 40.728 40.800 0.372 0.000 0.961 232 D HN 0.298 nan 8.370 nan 0.000 0.470 233 V N 0.840 120.946 119.914 0.320 0.000 2.287 233 V HA -0.213 3.906 4.120 -0.001 0.000 0.248 233 V C 2.183 178.536 176.094 0.432 0.000 1.053 233 V CA 1.431 63.978 62.300 0.413 0.000 1.027 233 V CB -0.515 31.520 31.823 0.354 0.000 0.646 233 V HN 0.407 nan 8.190 nan 0.000 0.447 234 W N 1.232 122.650 121.300 0.198 0.000 2.354 234 W HA -0.204 4.456 4.660 -0.001 0.000 0.315 234 W C 2.545 179.151 176.519 0.145 0.000 1.206 234 W CA 2.143 59.593 57.345 0.174 0.000 1.290 234 W CB -0.512 29.017 29.460 0.114 0.000 1.152 234 W HN 0.357 nan 8.180 nan 0.000 0.489 235 S N 1.600 117.534 115.700 0.389 0.000 2.383 235 S HA -0.211 4.258 4.470 -0.001 0.000 0.229 235 S C 1.963 176.618 174.600 0.092 0.000 1.030 235 S CA 1.625 60.009 58.200 0.307 0.000 1.002 235 S CB -0.805 62.560 63.200 0.275 0.000 0.829 235 S HN 0.283 nan 8.310 nan 0.000 0.467 236 L N 1.059 122.275 121.223 -0.012 0.000 2.131 236 L HA -0.099 4.241 4.340 -0.001 0.000 0.210 236 L C 2.726 179.254 176.870 -0.570 0.000 1.092 236 L CA 1.166 55.884 54.840 -0.203 0.000 0.759 236 L CB -1.039 40.881 42.059 -0.232 0.000 0.903 236 L HN 0.445 nan 8.230 nan 0.000 0.435 237 G N -0.665 107.748 108.800 -0.645 0.000 2.402 237 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.216 237 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.216 237 G C 1.588 176.185 174.900 -0.506 0.000 1.162 237 G CA 0.745 45.458 45.100 -0.645 0.000 0.777 237 G HN 0.179 nan 8.290 nan 0.000 0.539 238 V N 1.215 120.900 119.914 -0.381 0.000 2.295 238 V HA -0.151 3.968 4.120 -0.001 0.000 0.246 238 V C 2.787 178.804 176.094 -0.129 0.000 1.049 238 V CA 1.517 63.647 62.300 -0.283 0.000 1.024 238 V CB -0.416 31.290 31.823 -0.196 0.000 0.648 238 V HN 0.384 nan 8.190 nan 0.000 0.447 239 I N -0.445 120.138 120.570 0.022 0.000 2.163 239 I HA -0.285 3.884 4.170 -0.001 0.000 0.243 239 I C 2.445 178.458 176.117 -0.172 0.000 1.085 239 I CA 1.580 62.918 61.300 0.062 0.000 1.347 239 I CB -0.432 37.639 38.000 0.118 0.000 1.044 239 I HN 0.323 nan 8.210 nan 0.000 0.408 240 L N 0.284 121.207 121.223 -0.501 0.000 2.012 240 L HA -0.296 4.043 4.340 -0.001 0.000 0.210 240 L C 2.503 179.074 176.870 -0.499 0.000 1.073 240 L CA 1.980 56.298 54.840 -0.870 0.000 0.748 240 L CB -1.045 40.175 42.059 -1.397 0.000 0.891 240 L HN 0.223 nan 8.230 nan 0.000 0.431 241 Y N 0.394 120.380 120.300 -0.524 0.000 2.151 241 Y HA -0.322 4.228 4.550 -0.001 0.000 0.284 241 Y C 2.747 178.477 175.900 -0.283 0.000 1.166 241 Y CA 2.715 60.554 58.100 -0.434 0.000 1.163 241 Y CB -0.613 37.530 38.460 -0.528 0.000 0.974 241 Y HN 0.515 nan 8.280 nan 0.000 0.511 242 T N -2.006 112.534 114.554 -0.023 0.000 2.904 242 T HA -0.142 4.208 4.350 -0.001 0.000 0.267 242 T C 1.970 176.643 174.700 -0.044 0.000 1.059 242 T CA 1.344 63.448 62.100 0.006 0.000 1.137 242 T CB -0.823 68.085 68.868 0.067 0.000 0.879 242 T HN 0.388 nan 8.240 nan 0.000 0.467 243 L N 1.703 122.886 121.223 -0.068 0.000 2.012 243 L HA -0.053 4.287 4.340 -0.001 0.000 0.210 243 L C 3.011 179.847 176.870 -0.057 0.000 1.073 243 L CA 1.678 56.503 54.840 -0.025 0.000 0.748 243 L CB -0.813 41.240 42.059 -0.010 0.000 0.891 243 L HN 0.347 nan 8.230 nan 0.000 0.431 244 V N -4.251 115.571 119.914 -0.153 0.000 3.041 244 V HA -0.011 4.108 4.120 -0.001 0.000 0.260 244 V C 1.934 177.949 176.094 -0.131 0.000 1.105 244 V CA 1.376 63.598 62.300 -0.129 0.000 1.125 244 V CB 0.023 31.739 31.823 -0.178 0.000 0.730 244 V HN 0.520 nan 8.190 nan 0.000 0.479 245 S N -1.190 114.387 115.700 -0.205 0.000 2.649 245 S HA 0.411 4.881 4.470 -0.001 0.000 0.246 245 S C 1.717 176.262 174.600 -0.092 0.000 1.057 245 S CA 0.769 58.882 58.200 -0.146 0.000 1.051 245 S CB 0.479 63.436 63.200 -0.404 0.000 1.018 245 S HN 1.711 nan 8.310 nan 0.000 0.569 246 G N 1.661 110.413 108.800 -0.079 0.000 2.233 246 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.270 246 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.270 246 G C 0.139 175.043 174.900 0.006 0.000 1.011 246 G CA 0.848 45.929 45.100 -0.031 0.000 0.762 246 G HN 1.707 nan 8.290 nan 0.000 0.511 247 S N -1.722 113.996 115.700 0.030 0.000 2.685 247 S HA 0.830 5.300 4.470 -0.001 0.000 0.282 247 S C -0.487 174.192 174.600 0.132 0.000 1.159 247 S CA -1.070 57.174 58.200 0.074 0.000 0.833 247 S CB 1.982 65.228 63.200 0.077 0.000 1.151 247 S HN 0.702 nan 8.310 nan 0.000 0.485 248 L N 1.868 123.115 121.223 0.040 0.000 2.325 248 L HA 0.487 4.826 4.340 -0.001 0.000 0.279 248 L C -1.329 175.340 176.870 -0.335 0.000 1.054 248 L CA -2.110 52.664 54.840 -0.111 0.000 0.804 248 L CB 1.527 43.502 42.059 -0.141 0.000 1.200 248 L HN 0.613 nan 8.230 nan 0.000 0.436 249 P HA -0.061 nan 4.420 nan 0.000 0.222 249 P C -0.237 176.455 177.300 -1.014 0.000 1.153 249 P CA 1.046 63.267 63.100 -1.464 0.000 0.798 249 P CB 0.221 30.579 31.700 -2.236 0.000 0.796 250 F N 0.205 120.019 119.950 -0.226 0.000 2.445 250 F HA 0.593 5.120 4.527 -0.000 0.000 0.348 250 F C 0.720 176.475 175.800 -0.075 0.000 1.125 250 F CA -0.743 57.204 58.000 -0.089 0.000 0.983 250 F CB 0.729 39.730 39.000 0.001 0.000 1.198 250 F HN -0.151 nan 8.300 nan 0.000 0.436 251 D N 0.150 120.601 120.400 0.085 0.000 2.636 251 D HA 0.918 5.558 4.640 -0.001 0.000 0.275 251 D C -0.549 175.774 176.300 0.040 0.000 1.130 251 D CA -0.584 53.443 54.000 0.045 0.000 1.031 251 D CB 1.958 42.764 40.800 0.010 0.000 1.451 251 D HN 0.929 nan 8.370 nan 0.000 0.505 252 G N -3.415 105.400 108.800 0.025 0.000 2.523 252 G HA2 0.607 4.566 3.960 -0.001 0.000 0.291 252 G HA3 0.607 4.566 3.960 -0.001 0.000 0.291 252 G C 0.321 175.229 174.900 0.012 0.000 1.450 252 G CA 1.177 46.284 45.100 0.012 0.000 0.790 252 G HN 1.091 nan 8.290 nan 0.000 0.496 253 Q N -0.902 118.901 119.800 0.006 0.000 2.302 253 Q HA 0.279 4.619 4.340 -0.001 0.000 0.202 253 Q C 1.064 177.069 176.000 0.008 0.000 0.936 253 Q CA 1.861 57.670 55.803 0.009 0.000 0.886 253 Q CB -0.359 nan 28.738 nan 0.000 0.986 253 Q HN 1.110 nan 8.270 nan 0.000 0.487 254 N N -2.343 116.358 118.700 0.001 0.000 3.038 254 N HA 0.365 5.104 4.740 -0.001 0.000 0.307 254 N C 0.196 175.701 175.510 -0.009 0.000 1.441 254 N CA -0.813 52.238 53.050 0.001 0.000 0.772 254 N CB 0.285 38.770 38.487 -0.002 0.000 1.651 254 N HN -0.049 nan 8.380 nan 0.000 0.593 255 L N 0.150 121.369 121.223 -0.005 0.000 2.093 255 L HA 0.078 4.418 4.340 -0.001 0.000 0.208 255 L C 2.239 179.048 176.870 -0.103 0.000 1.085 255 L CA 1.586 56.415 54.840 -0.019 0.000 0.755 255 L CB -1.176 40.901 42.059 0.029 0.000 0.904 255 L HN 0.783 nan 8.230 nan 0.000 0.435 256 K N -0.309 120.042 120.400 -0.082 0.000 2.057 256 K HA -0.175 4.145 4.320 -0.001 0.000 0.207 256 K C 2.019 178.540 176.600 -0.132 0.000 1.049 256 K CA 1.604 57.824 56.287 -0.111 0.000 0.931 256 K CB 0.240 32.702 32.500 -0.063 0.000 0.714 256 K HN 0.257 nan 8.250 nan 0.000 0.440 257 E N 1.324 121.471 120.200 -0.088 0.000 2.028 257 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 257 E C 1.962 178.508 176.600 -0.090 0.000 0.988 257 E CA 0.970 57.330 56.400 -0.068 0.000 0.799 257 E CB -0.697 28.983 29.700 -0.033 0.000 0.755 257 E HN 0.363 nan 8.360 nan 0.000 0.447 258 L N 0.855 122.023 121.223 -0.092 0.000 2.021 258 L HA -0.267 4.072 4.340 -0.001 0.000 0.215 258 L C 2.719 179.418 176.870 -0.284 0.000 1.074 258 L CA 2.347 57.126 54.840 -0.102 0.000 0.760 258 L CB -0.656 41.381 42.059 -0.037 0.000 0.889 258 L HN 0.223 nan 8.230 nan 0.000 0.433 259 R N -0.031 120.148 120.500 -0.534 0.000 2.081 259 R HA -0.196 4.143 4.340 -0.001 0.000 0.235 259 R C 2.244 178.266 176.300 -0.463 0.000 1.131 259 R CA 1.993 57.541 56.100 -0.920 0.000 0.960 259 R CB -0.258 29.432 30.300 -1.016 0.000 0.856 259 R HN 0.557 nan 8.270 nan 0.000 0.436 260 E N 1.197 121.235 120.200 -0.269 0.000 2.118 260 E HA -0.223 4.127 4.350 -0.001 0.000 0.195 260 E C 2.017 178.555 176.600 -0.104 0.000 0.992 260 E CA 1.653 57.963 56.400 -0.151 0.000 0.804 260 E CB -0.437 29.206 29.700 -0.095 0.000 0.741 260 E HN 0.584 nan 8.360 nan 0.000 0.458 261 R N -0.549 119.903 120.500 -0.080 0.000 2.062 261 R HA 0.035 4.375 4.340 -0.001 0.000 0.226 261 R C 2.658 178.915 176.300 -0.072 0.000 1.125 261 R CA 1.126 57.245 56.100 0.031 0.000 0.966 261 R CB -0.396 29.991 30.300 0.145 0.000 0.861 261 R HN 0.336 nan 8.270 nan 0.000 0.433 262 V N 1.792 121.544 119.914 -0.270 0.000 2.282 262 V HA -0.272 3.847 4.120 -0.001 0.000 0.249 262 V C 2.294 178.192 176.094 -0.327 0.000 1.057 262 V CA 1.796 63.767 62.300 -0.548 0.000 1.032 262 V CB -0.499 31.150 31.823 -0.290 0.000 0.645 262 V HN 0.303 nan 8.190 nan 0.000 0.447 263 L N -0.526 120.573 121.223 -0.207 0.000 2.093 263 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 263 L C 2.728 179.563 176.870 -0.058 0.000 1.085 263 L CA 1.717 56.483 54.840 -0.125 0.000 0.755 263 L CB -0.575 41.423 42.059 -0.102 0.000 0.904 263 L HN 0.277 nan 8.230 nan 0.000 0.435 264 R N 0.432 120.913 120.500 -0.033 0.000 2.115 264 R HA -0.089 4.250 4.340 -0.001 0.000 0.226 264 R C 1.487 177.841 176.300 0.090 0.000 1.100 264 R CA 1.010 57.124 56.100 0.022 0.000 0.980 264 R CB -0.072 30.242 30.300 0.024 0.000 0.875 264 R HN 0.409 nan 8.270 nan 0.000 0.445 265 G N 0.293 109.176 108.800 0.138 0.000 2.168 265 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.263 265 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.263 265 G C -0.224 174.937 174.900 0.435 0.000 0.977 265 G CA 0.644 45.950 45.100 0.343 0.000 0.659 265 G HN 0.288 nan 8.290 nan 0.000 0.533 266 K N -0.404 120.164 120.400 0.279 0.000 2.156 266 K HA 0.677 4.997 4.320 -0.001 0.000 0.271 266 K C -0.147 176.485 176.600 0.053 0.000 0.995 266 K CA -0.246 56.061 56.287 0.032 0.000 0.890 266 K CB 0.980 33.458 32.500 -0.036 0.000 1.073 266 K HN 0.737 nan 8.250 nan 0.000 0.454 267 Y N -2.132 118.138 120.300 -0.050 0.000 2.570 267 Y HA 0.674 5.223 4.550 -0.001 0.000 0.345 267 Y C 0.175 175.996 175.900 -0.132 0.000 1.014 267 Y CA -1.494 56.441 58.100 -0.276 0.000 1.063 267 Y CB 0.811 38.843 38.460 -0.712 0.000 1.272 267 Y HN 0.260 nan 8.280 nan 0.000 0.477 268 R N 1.721 122.240 120.500 0.032 0.000 2.442 268 R HA 0.413 4.753 4.340 -0.001 0.000 0.291 268 R C -0.298 176.119 176.300 0.197 0.000 1.069 268 R CA -0.521 55.617 56.100 0.063 0.000 1.022 268 R CB -0.142 30.195 30.300 0.062 0.000 0.976 268 R HN 0.744 nan 8.270 nan 0.000 0.443 269 I N 4.957 125.568 120.570 0.068 0.000 2.322 269 I HA 0.221 4.390 4.170 -0.001 0.000 0.292 269 I C -1.689 174.349 176.117 -0.131 0.000 1.060 269 I CA -2.031 59.282 61.300 0.023 0.000 1.309 269 I CB 0.951 38.942 38.000 -0.014 0.000 1.415 269 I HN 0.404 nan 8.210 nan 0.000 0.492 270 P HA 0.008 nan 4.420 nan 0.000 0.269 270 P C 0.666 177.514 177.300 -0.754 0.000 1.209 270 P CA -0.313 62.387 63.100 -0.666 0.000 0.776 270 P CB 0.323 31.314 31.700 -1.182 0.000 0.876 271 F N 1.167 120.827 119.950 -0.483 0.000 2.250 271 F HA -0.206 4.321 4.527 -0.001 0.000 0.301 271 F C 1.508 177.184 175.800 -0.206 0.000 1.077 271 F CA 0.850 58.698 58.000 -0.253 0.000 1.348 271 F CB -1.685 37.257 39.000 -0.096 0.000 1.040 271 F HN 0.326 nan 8.300 nan 0.000 0.509 272 Y N -0.723 119.185 120.300 -0.652 0.000 2.482 272 Y HA 0.354 4.903 4.550 -0.001 0.000 0.270 272 Y C 1.251 177.026 175.900 -0.208 0.000 1.152 272 Y CA -1.531 56.332 58.100 -0.395 0.000 1.292 272 Y CB -1.224 36.868 38.460 -0.613 0.000 1.070 272 Y HN 0.157 nan 8.280 nan 0.000 0.528 273 M N 2.830 122.236 119.600 -0.322 0.000 2.239 273 M HA 0.126 4.606 4.480 -0.001 0.000 0.348 273 M C 0.484 176.766 176.300 -0.029 0.000 1.239 273 M CA 0.075 55.295 55.300 -0.133 0.000 1.114 273 M CB 0.544 32.982 32.600 -0.270 0.000 1.641 273 M HN 0.460 nan 8.290 nan 0.000 0.453 274 S N 2.677 118.405 115.700 0.046 0.000 2.585 274 S HA 0.100 4.570 4.470 -0.001 0.000 0.273 274 S C 1.242 175.867 174.600 0.043 0.000 1.339 274 S CA -0.138 58.110 58.200 0.079 0.000 1.028 274 S CB 0.957 64.259 63.200 0.170 0.000 0.906 274 S HN 0.869 nan 8.310 nan 0.000 0.528 275 T N -0.485 114.101 114.554 0.053 0.000 2.720 275 T HA -0.185 4.164 4.350 -0.001 0.000 0.268 275 T C 1.073 175.807 174.700 0.056 0.000 1.037 275 T CA 1.635 63.761 62.100 0.043 0.000 1.144 275 T CB -0.851 68.044 68.868 0.045 0.000 0.864 275 T HN 0.637 nan 8.240 nan 0.000 0.444 276 D N 0.450 120.918 120.400 0.114 0.000 2.123 276 D HA -0.084 4.556 4.640 -0.001 0.000 0.196 276 D C 2.359 178.698 176.300 0.065 0.000 0.992 276 D CA 1.160 55.262 54.000 0.170 0.000 0.833 276 D CB -0.873 40.118 40.800 0.320 0.000 0.954 276 D HN 0.517 nan 8.370 nan 0.000 0.455 277 C N 1.042 120.299 119.300 -0.072 0.000 2.446 277 C HA -0.058 4.401 4.460 -0.001 0.000 0.277 277 C C 2.501 177.299 174.990 -0.319 0.000 1.275 277 C CA 0.624 59.304 59.018 -0.562 0.000 1.727 277 C CB -0.740 26.672 27.740 -0.545 0.000 2.010 277 C HN 0.259 nan 8.230 nan 0.000 0.486 278 E N 0.879 120.995 120.200 -0.140 0.000 2.077 278 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 278 E C 1.761 178.357 176.600 -0.007 0.000 0.989 278 E CA 1.262 57.635 56.400 -0.045 0.000 0.800 278 E CB -0.408 29.295 29.700 0.005 0.000 0.746 278 E HN 0.645 nan 8.360 nan 0.000 0.452 279 N N 0.968 119.665 118.700 -0.006 0.000 2.166 279 N HA -0.175 4.565 4.740 -0.001 0.000 0.186 279 N C 1.906 177.416 175.510 -0.001 0.000 1.019 279 N CA 0.664 53.724 53.050 0.015 0.000 0.856 279 N CB -0.503 38.005 38.487 0.034 0.000 0.993 279 N HN 0.174 nan 8.380 nan 0.000 0.426 280 L N 1.266 122.469 121.223 -0.033 0.000 2.046 280 L HA -0.001 4.338 4.340 -0.001 0.000 0.208 280 L C 2.019 178.901 176.870 0.020 0.000 1.077 280 L CA 1.220 56.043 54.840 -0.027 0.000 0.747 280 L CB -0.804 41.228 42.059 -0.045 0.000 0.896 280 L HN 0.098 nan 8.230 nan 0.000 0.432 281 L N -0.350 120.854 121.223 -0.032 0.000 2.043 281 L HA -0.259 4.081 4.340 -0.001 0.000 0.212 281 L C 2.549 179.461 176.870 0.070 0.000 1.075 281 L CA 1.325 56.163 54.840 -0.003 0.000 0.752 281 L CB -0.722 41.236 42.059 -0.169 0.000 0.891 281 L HN 0.258 nan 8.230 nan 0.000 0.432 282 K N 0.325 120.778 120.400 0.088 0.000 2.280 282 K HA -0.152 4.168 4.320 -0.001 0.000 0.202 282 K C 1.878 178.508 176.600 0.049 0.000 1.047 282 K CA 1.110 57.461 56.287 0.108 0.000 0.942 282 K CB -0.187 32.364 32.500 0.086 0.000 0.739 282 K HN 0.431 nan 8.250 nan 0.000 0.457 283 K N -0.437 119.944 120.400 -0.031 0.000 2.296 283 K HA 0.008 4.328 4.320 -0.001 0.000 0.200 283 K C 1.847 178.331 176.600 -0.193 0.000 1.048 283 K CA 0.814 57.011 56.287 -0.150 0.000 0.966 283 K CB -0.029 32.294 32.500 -0.294 0.000 0.754 283 K HN 0.029 nan 8.250 nan 0.000 0.466 284 F N 0.626 120.576 119.950 -0.001 0.000 2.274 284 F HA 0.091 4.617 4.527 -0.001 0.000 0.288 284 F C 1.235 177.007 175.800 -0.046 0.000 1.069 284 F CA 0.339 58.331 58.000 -0.013 0.000 1.343 284 F CB 0.040 38.997 39.000 -0.073 0.000 1.089 284 F HN -0.194 nan 8.300 nan 0.000 0.517 285 L N 2.073 123.321 121.223 0.043 0.000 2.727 285 L HA 0.239 4.579 4.340 -0.001 0.000 0.237 285 L C -0.724 176.262 176.870 0.194 0.000 1.370 285 L CA -0.042 54.659 54.840 -0.232 0.000 1.248 285 L CB -0.884 40.973 42.059 -0.337 0.000 1.556 285 L HN 0.048 nan 8.230 nan 0.000 0.420 286 I N 0.018 120.808 120.570 0.366 0.000 2.336 286 I HA 0.093 4.262 4.170 -0.001 0.000 0.292 286 I C 1.163 177.563 176.117 0.472 0.000 0.991 286 I CA -0.443 61.067 61.300 0.350 0.000 1.227 286 I CB 2.010 40.136 38.000 0.209 0.000 1.366 286 I HN 0.314 nan 8.210 nan 0.000 0.466 287 L N 4.163 125.593 121.223 0.344 0.000 2.017 287 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 287 L C 1.184 178.093 176.870 0.066 0.000 1.073 287 L CA 1.275 56.222 54.840 0.179 0.000 0.745 287 L CB -0.327 41.801 42.059 0.115 0.000 0.894 287 L HN 0.655 nan 8.230 nan 0.000 0.432 288 N N 0.837 119.585 118.700 0.080 0.000 2.406 288 N HA 0.011 4.751 4.740 -0.001 0.000 0.265 288 N C -1.551 173.991 175.510 0.053 0.000 1.203 288 N CA -1.083 51.993 53.050 0.044 0.000 0.945 288 N CB 1.000 39.514 38.487 0.044 0.000 1.165 288 N HN -0.051 nan 8.380 nan 0.000 0.485 289 P HA -0.193 nan 4.420 nan 0.000 0.216 289 P C 0.833 178.151 177.300 0.029 0.000 1.150 289 P CA 1.226 64.338 63.100 0.021 0.000 0.837 289 P CB 0.019 31.700 31.700 -0.032 0.000 0.786 290 S N -1.181 114.530 115.700 0.019 0.000 2.603 290 S HA 0.036 4.506 4.470 -0.001 0.000 0.229 290 S C 1.601 176.218 174.600 0.029 0.000 0.972 290 S CA 0.433 58.644 58.200 0.018 0.000 0.935 290 S CB -0.667 62.539 63.200 0.010 0.000 0.769 290 S HN 0.207 nan 8.310 nan 0.000 0.536 291 K N 0.620 121.046 120.400 0.043 0.000 2.353 291 K HA 0.202 4.522 4.320 -0.001 0.000 0.195 291 K C 0.107 176.742 176.600 0.059 0.000 1.031 291 K CA -0.195 56.120 56.287 0.047 0.000 1.079 291 K CB 0.391 32.922 32.500 0.051 0.000 0.857 291 K HN 0.360 nan 8.250 nan 0.000 0.535 292 R N 1.290 121.836 120.500 0.076 0.000 2.491 292 R HA 0.135 4.475 4.340 -0.001 0.000 0.283 292 R C 0.619 176.949 176.300 0.051 0.000 1.072 292 R CA -0.215 55.937 56.100 0.088 0.000 1.048 292 R CB 0.589 30.979 30.300 0.149 0.000 0.983 292 R HN 0.015 nan 8.270 nan 0.000 0.450 293 G N 1.220 110.031 108.800 0.018 0.000 2.606 293 G HA2 0.111 4.070 3.960 -0.001 0.000 0.252 293 G HA3 0.111 4.070 3.960 -0.001 0.000 0.252 293 G C 0.236 175.149 174.900 0.022 0.000 1.206 293 G CA -0.514 44.587 45.100 0.001 0.000 0.861 293 G HN 0.635 nan 8.290 nan 0.000 0.561 294 T N -0.855 113.717 114.554 0.029 0.000 2.860 294 T HA 0.160 4.510 4.350 -0.001 0.000 0.299 294 T C 1.663 176.401 174.700 0.062 0.000 1.045 294 T CA -0.617 61.520 62.100 0.061 0.000 1.071 294 T CB 0.840 69.741 68.868 0.055 0.000 0.985 294 T HN 0.254 nan 8.240 nan 0.000 0.537 295 L N 0.396 121.692 121.223 0.122 0.000 2.141 295 L HA -0.018 4.322 4.340 -0.001 0.000 0.209 295 L C 3.006 179.913 176.870 0.061 0.000 1.094 295 L CA 1.626 56.529 54.840 0.104 0.000 0.763 295 L CB -0.614 41.525 42.059 0.133 0.000 0.908 295 L HN 0.915 nan 8.230 nan 0.000 0.437 296 E N -0.172 120.065 120.200 0.062 0.000 2.118 296 E HA -0.263 4.086 4.350 -0.001 0.000 0.195 296 E C 2.190 178.808 176.600 0.029 0.000 0.992 296 E CA 1.160 57.587 56.400 0.045 0.000 0.804 296 E CB 0.206 29.931 29.700 0.043 0.000 0.741 296 E HN 0.399 nan 8.360 nan 0.000 0.458 297 Q N 0.179 119.991 119.800 0.020 0.000 2.079 297 Q HA -0.092 4.247 4.340 -0.001 0.000 0.200 297 Q C 2.324 178.317 176.000 -0.012 0.000 0.974 297 Q CA 1.020 56.826 55.803 0.005 0.000 0.840 297 Q CB -0.223 28.515 28.738 -0.000 0.000 0.898 297 Q HN 0.444 nan 8.270 nan 0.000 0.430 298 I N 0.334 120.880 120.570 -0.040 0.000 2.493 298 I HA -0.219 3.950 4.170 -0.001 0.000 0.254 298 I C 2.143 178.264 176.117 0.007 0.000 1.160 298 I CA 0.693 61.943 61.300 -0.083 0.000 1.445 298 I CB -0.196 37.642 38.000 -0.270 0.000 1.086 298 I HN 0.160 nan 8.210 nan 0.000 0.433 299 M N 0.011 119.631 119.600 0.033 0.000 2.446 299 M HA -0.195 4.284 4.480 -0.001 0.000 0.263 299 M C 1.640 177.973 176.300 0.055 0.000 1.066 299 M CA 1.552 56.884 55.300 0.054 0.000 1.087 299 M CB -0.283 32.342 32.600 0.040 0.000 1.406 299 M HN 0.103 nan 8.290 nan 0.000 0.459 300 K N -0.014 120.412 120.400 0.043 0.000 2.444 300 K HA 0.016 4.336 4.320 -0.001 0.000 0.193 300 K C 0.081 176.717 176.600 0.061 0.000 1.024 300 K CA -0.008 56.306 56.287 0.045 0.000 1.077 300 K CB -0.208 32.311 32.500 0.031 0.000 0.833 300 K HN 0.268 nan 8.250 nan 0.000 0.517 301 D N 0.888 121.337 120.400 0.080 0.000 2.399 301 D HA -0.029 4.611 4.640 -0.001 0.000 0.241 301 D C 1.208 177.597 176.300 0.148 0.000 1.133 301 D CA -0.050 54.014 54.000 0.107 0.000 0.890 301 D CB 0.954 41.831 40.800 0.128 0.000 1.201 301 D HN -0.094 nan 8.370 nan 0.000 0.432 302 R N 2.801 123.388 120.500 0.145 0.000 2.080 302 R HA -0.187 4.153 4.340 -0.001 0.000 0.236 302 R C 1.783 178.209 176.300 0.210 0.000 1.137 302 R CA 1.657 57.846 56.100 0.148 0.000 0.943 302 R CB -0.461 29.916 30.300 0.128 0.000 0.846 302 R HN 0.799 nan 8.270 nan 0.000 0.431 303 W N 1.015 122.358 121.300 0.071 0.000 2.358 303 W HA -0.213 4.446 4.660 -0.001 0.000 0.303 303 W C 1.958 178.545 176.519 0.113 0.000 1.208 303 W CA 1.255 58.651 57.345 0.085 0.000 1.274 303 W CB -0.064 29.445 29.460 0.081 0.000 1.138 303 W HN 0.058 nan 8.180 nan 0.000 0.515 304 M N 0.482 120.382 119.600 0.500 0.000 2.192 304 M HA -0.258 4.222 4.480 -0.001 0.000 0.259 304 M C 0.842 177.174 176.300 0.054 0.000 1.071 304 M CA 1.670 57.159 55.300 0.315 0.000 1.082 304 M CB -1.498 31.271 32.600 0.280 0.000 1.373 304 M HN 0.135 nan 8.290 nan 0.000 0.408 305 N N -0.068 118.671 118.700 0.065 0.000 2.204 305 N HA 0.117 4.856 4.740 -0.001 0.000 0.219 305 N C -0.421 175.146 175.510 0.095 0.000 1.151 305 N CA 0.025 53.121 53.050 0.076 0.000 0.867 305 N CB 1.273 39.804 38.487 0.075 0.000 1.043 305 N HN 0.103 nan 8.380 nan 0.000 0.516 306 V N 0.813 120.722 119.914 -0.008 0.000 2.529 306 V HA 0.216 4.336 4.120 -0.001 0.000 0.292 306 V C 1.433 177.491 176.094 -0.059 0.000 1.028 306 V CA 0.786 63.050 62.300 -0.060 0.000 1.074 306 V CB 0.447 32.176 31.823 -0.156 0.000 0.958 306 V HN 0.593 nan 8.190 nan 0.000 0.481 307 G N 4.054 112.797 108.800 -0.096 0.000 2.159 307 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.256 307 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.256 307 G C 0.283 174.914 174.900 -0.448 0.000 0.977 307 G CA 0.256 45.217 45.100 -0.232 0.000 0.652 307 G HN 0.875 nan 8.290 nan 0.000 0.531 308 H N -0.560 118.480 119.070 -0.050 0.000 2.767 308 H HA 0.259 4.815 4.556 -0.001 0.000 0.235 308 H C 1.282 176.600 175.328 -0.018 0.000 1.256 308 H CA 0.131 56.160 56.048 -0.031 0.000 0.957 308 H CB 0.607 30.353 29.762 -0.027 0.000 2.117 308 H HN 0.394 nan 8.280 nan 0.000 0.602 309 E N 0.764 120.991 120.200 0.046 0.000 2.209 309 E HA -0.158 4.191 4.350 -0.001 0.000 0.196 309 E C 1.183 177.802 176.600 0.033 0.000 0.993 309 E CA 1.599 58.020 56.400 0.035 0.000 0.819 309 E CB 0.116 29.822 29.700 0.010 0.000 0.745 309 E HN 0.635 nan 8.360 nan 0.000 0.477 310 D N 0.567 120.984 120.400 0.029 0.000 2.149 310 D HA -0.094 4.545 4.640 -0.001 0.000 0.201 310 D C 0.103 176.428 176.300 0.040 0.000 0.972 310 D CA 1.121 55.136 54.000 0.026 0.000 0.835 310 D CB -0.132 40.676 40.800 0.013 0.000 0.966 310 D HN 0.211 nan 8.370 nan 0.000 0.476 311 D N 0.401 120.843 120.400 0.071 0.000 2.375 311 D HA 0.118 4.758 4.640 -0.001 0.000 0.259 311 D C -0.693 175.645 176.300 0.063 0.000 1.235 311 D CA -0.595 53.443 54.000 0.063 0.000 0.924 311 D CB 0.429 41.265 40.800 0.059 0.000 1.143 311 D HN 0.125 nan 8.370 nan 0.000 0.529 312 E N 1.719 121.946 120.200 0.044 0.000 2.529 312 E HA -0.026 4.323 4.350 -0.001 0.000 0.259 312 E C -0.081 176.524 176.600 0.008 0.000 0.966 312 E CA -0.614 55.804 56.400 0.030 0.000 0.937 312 E CB 0.575 30.293 29.700 0.031 0.000 0.923 312 E HN 0.351 nan 8.360 nan 0.000 0.468 313 L N 4.207 125.420 121.223 -0.017 0.000 2.640 313 L HA -0.059 4.281 4.340 -0.001 0.000 0.280 313 L C -0.565 176.314 176.870 0.016 0.000 1.229 313 L CA 1.136 55.966 54.840 -0.017 0.000 0.919 313 L CB 0.163 42.206 42.059 -0.026 0.000 1.168 313 L HN 0.308 nan 8.230 nan 0.000 0.496 314 K N 3.860 124.278 120.400 0.029 0.000 2.482 314 K HA 0.599 4.918 4.320 -0.001 0.000 0.257 314 K C -2.534 174.106 176.600 0.067 0.000 0.969 314 K CA -1.557 54.753 56.287 0.038 0.000 0.842 314 K CB 1.742 34.256 32.500 0.023 0.000 1.359 314 K HN 0.509 nan 8.250 nan 0.000 0.441 315 P HA 0.002 nan 4.420 nan 0.000 0.261 315 P C -0.839 176.547 177.300 0.142 0.000 1.183 315 P CA 0.013 63.183 63.100 0.116 0.000 0.761 315 P CB -0.036 31.712 31.700 0.080 0.000 0.785 316 Y N 4.570 124.934 120.300 0.107 0.000 2.712 316 Y HA 0.198 4.747 4.550 -0.001 0.000 0.333 316 Y C 0.046 176.006 175.900 0.100 0.000 1.225 316 Y CA 0.237 58.379 58.100 0.071 0.000 1.499 316 Y CB 0.472 38.981 38.460 0.080 0.000 1.288 316 Y HN 0.170 nan 8.280 nan 0.000 0.575 317 V N 7.141 126.645 119.914 -0.683 0.000 2.407 317 V HA 0.782 4.902 4.120 -0.001 0.000 0.291 317 V C -0.500 175.156 176.094 -0.730 0.000 1.018 317 V CA -0.441 61.592 62.300 -0.446 0.000 0.842 317 V CB 0.542 32.230 31.823 -0.225 0.000 0.996 317 V HN 1.120 nan 8.190 nan 0.000 0.426 318 A N 8.936 131.555 122.820 -0.335 0.000 2.407 318 A HA 0.695 5.015 4.320 -0.001 0.000 0.248 318 A C -1.972 175.540 177.584 -0.121 0.000 1.082 318 A CA -0.999 50.948 52.037 -0.151 0.000 0.785 318 A CB -0.197 18.909 19.000 0.177 0.000 1.020 318 A HN 0.855 nan 8.150 nan 0.000 0.489 319 P HA 0.120 nan 4.420 nan 0.000 0.266 319 P C -0.422 176.853 177.300 -0.042 0.000 1.195 319 P CA 0.069 63.130 63.100 -0.065 0.000 0.768 319 P CB 0.202 31.877 31.700 -0.042 0.000 0.838 320 L N 4.026 125.214 121.223 -0.059 0.000 2.543 320 L HA 0.026 4.365 4.340 -0.001 0.000 0.285 320 L C -1.470 175.337 176.870 -0.105 0.000 1.236 320 L CA -1.270 53.525 54.840 -0.076 0.000 0.871 320 L CB -1.247 40.762 42.059 -0.083 0.000 1.121 320 L HN 0.323 nan 8.230 nan 0.000 0.501 321 P HA 0.039 nan 4.420 nan 0.000 0.266 321 P C -1.044 176.041 177.300 -0.357 0.000 1.195 321 P CA -0.016 62.899 63.100 -0.309 0.000 0.768 321 P CB 0.447 31.789 31.700 -0.596 0.000 0.838 322 D N 1.742 122.017 120.400 -0.208 0.000 2.454 322 D HA 0.158 4.798 4.640 -0.001 0.000 0.247 322 D C -0.630 175.735 176.300 0.107 0.000 1.129 322 D CA -0.455 53.494 54.000 -0.086 0.000 0.877 322 D CB 0.242 41.049 40.800 0.011 0.000 1.082 322 D HN 0.184 nan 8.370 nan 0.000 0.537 323 Y N 2.039 122.350 120.300 0.018 0.000 2.457 323 Y HA 0.276 4.825 4.550 -0.001 0.000 0.263 323 Y C 1.120 176.984 175.900 -0.061 0.000 1.164 323 Y CA -0.137 57.888 58.100 -0.126 0.000 1.274 323 Y CB 0.454 38.809 38.460 -0.175 0.000 1.097 323 Y HN 0.242 nan 8.280 nan 0.000 0.523 324 K N 0.388 120.899 120.400 0.184 0.000 2.646 324 K HA 0.091 4.411 4.320 -0.001 0.000 0.206 324 K C -0.526 176.164 176.600 0.150 0.000 1.069 324 K CA -0.081 56.285 56.287 0.132 0.000 1.067 324 K CB 0.535 33.078 32.500 0.072 0.000 0.807 324 K HN 0.089 nan 8.250 nan 0.000 0.482 325 D N 3.178 123.727 120.400 0.249 0.000 2.363 325 D HA 0.008 4.648 4.640 -0.001 0.000 0.263 325 D C -1.254 175.110 176.300 0.108 0.000 1.258 325 D CA -1.703 52.383 54.000 0.144 0.000 0.907 325 D CB 1.277 42.131 40.800 0.090 0.000 1.107 325 D HN -0.003 nan 8.370 nan 0.000 0.495 326 P HA -0.141 nan 4.420 nan 0.000 0.219 326 P C 1.407 178.727 177.300 0.032 0.000 1.150 326 P CA 0.666 63.796 63.100 0.049 0.000 0.814 326 P CB 0.335 32.053 31.700 0.031 0.000 0.787 327 R N 0.457 120.961 120.500 0.007 0.000 2.066 327 R HA -0.040 4.300 4.340 -0.001 0.000 0.232 327 R C 2.477 178.766 176.300 -0.018 0.000 1.131 327 R CA 1.161 57.255 56.100 -0.010 0.000 0.955 327 R CB -0.142 30.140 30.300 -0.030 0.000 0.851 327 R HN 0.052 nan 8.270 nan 0.000 0.432 328 R N -0.566 119.903 120.500 -0.052 0.000 2.062 328 R HA -0.021 4.319 4.340 -0.001 0.000 0.229 328 R C 2.309 178.630 176.300 0.036 0.000 1.128 328 R CA 1.821 57.863 56.100 -0.097 0.000 0.960 328 R CB -0.465 29.595 30.300 -0.400 0.000 0.855 328 R HN 0.253 nan 8.270 nan 0.000 0.432 329 T N 1.536 116.167 114.554 0.129 0.000 2.624 329 T HA -0.186 4.164 4.350 -0.001 0.000 0.268 329 T C 1.590 176.349 174.700 0.097 0.000 1.041 329 T CA 1.607 63.795 62.100 0.146 0.000 1.159 329 T CB -0.193 68.759 68.868 0.140 0.000 0.863 329 T HN 0.252 nan 8.240 nan 0.000 0.434 330 E N 1.088 121.328 120.200 0.067 0.000 2.106 330 E HA 0.022 4.371 4.350 -0.001 0.000 0.192 330 E C 2.399 179.033 176.600 0.056 0.000 0.984 330 E CA 0.591 57.023 56.400 0.054 0.000 0.806 330 E CB -0.574 29.148 29.700 0.037 0.000 0.750 330 E HN 0.484 nan 8.360 nan 0.000 0.458 331 L N 0.005 121.258 121.223 0.051 0.000 2.079 331 L HA -0.145 4.195 4.340 -0.001 0.000 0.210 331 L C 2.615 179.544 176.870 0.099 0.000 1.081 331 L CA 1.096 55.969 54.840 0.056 0.000 0.752 331 L CB -0.401 41.680 42.059 0.037 0.000 0.896 331 L HN 0.133 nan 8.230 nan 0.000 0.433 332 M N -1.304 118.377 119.600 0.134 0.000 2.254 332 M HA -0.128 4.351 4.480 -0.001 0.000 0.265 332 M C 2.238 178.689 176.300 0.253 0.000 1.066 332 M CA 1.001 56.447 55.300 0.244 0.000 1.123 332 M CB -0.067 32.650 32.600 0.196 0.000 1.388 332 M HN 0.059 nan 8.290 nan 0.000 0.425 333 V N -0.556 119.449 119.914 0.152 0.000 2.358 333 V HA -0.207 3.912 4.120 -0.001 0.000 0.246 333 V C 2.244 178.381 176.094 0.070 0.000 1.047 333 V CA 1.824 64.192 62.300 0.113 0.000 1.035 333 V CB -0.576 31.293 31.823 0.078 0.000 0.658 333 V HN 0.412 nan 8.190 nan 0.000 0.452 334 S N -0.249 115.486 115.700 0.059 0.000 2.420 334 S HA -0.198 4.271 4.470 -0.001 0.000 0.237 334 S C 1.777 176.383 174.600 0.010 0.000 1.023 334 S CA 1.682 59.900 58.200 0.030 0.000 0.991 334 S CB -0.360 62.856 63.200 0.028 0.000 0.792 334 S HN 0.526 nan 8.310 nan 0.000 0.488 335 M N -0.070 119.548 119.600 0.029 0.000 2.595 335 M HA 0.136 4.616 4.480 -0.001 0.000 0.248 335 M C 1.663 177.862 176.300 -0.169 0.000 1.119 335 M CA 0.708 55.983 55.300 -0.042 0.000 1.079 335 M CB 0.143 32.763 32.600 0.033 0.000 1.472 335 M HN 0.496 nan 8.290 nan 0.000 0.501 336 G N -0.722 108.009 108.800 -0.115 0.000 2.179 336 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.220 336 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.220 336 G C -0.246 174.564 174.900 -0.151 0.000 0.990 336 G CA -0.649 44.356 45.100 -0.158 0.000 0.646 336 G HN 0.354 nan 8.290 nan 0.000 0.517 337 Y N 2.087 122.392 120.300 0.008 0.000 2.326 337 Y HA 0.514 5.063 4.550 -0.001 0.000 0.333 337 Y C 1.468 177.372 175.900 0.008 0.000 1.240 337 Y CA 0.367 58.473 58.100 0.010 0.000 1.365 337 Y CB 0.895 39.369 38.460 0.023 0.000 1.289 337 Y HN 0.259 nan 8.280 nan 0.000 0.548 338 T N -1.195 113.468 114.554 0.181 0.000 2.922 338 T HA 0.387 4.736 4.350 -0.001 0.000 0.285 338 T C 0.919 175.663 174.700 0.073 0.000 1.005 338 T CA -0.900 61.256 62.100 0.095 0.000 1.061 338 T CB 1.304 70.207 68.868 0.058 0.000 1.007 338 T HN 0.665 nan 8.240 nan 0.000 0.502 339 R N 0.785 121.314 120.500 0.048 0.000 2.105 339 R HA -0.004 4.335 4.340 -0.001 0.000 0.239 339 R C 2.994 179.294 176.300 -0.000 0.000 1.135 339 R CA 1.896 58.012 56.100 0.027 0.000 0.967 339 R CB -1.022 29.294 30.300 0.026 0.000 0.861 339 R HN 0.921 nan 8.270 nan 0.000 0.442 340 E N 2.023 122.225 120.200 0.004 0.000 2.051 340 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 340 E C 1.739 178.323 176.600 -0.027 0.000 0.991 340 E CA 1.563 57.957 56.400 -0.010 0.000 0.799 340 E CB -0.670 29.030 29.700 -0.001 0.000 0.748 340 E HN 0.788 nan 8.360 nan 0.000 0.449 341 E N -0.037 120.156 120.200 -0.011 0.000 2.152 341 E HA -0.050 4.299 4.350 -0.001 0.000 0.192 341 E C 2.302 178.847 176.600 -0.090 0.000 0.983 341 E CA 0.975 57.358 56.400 -0.029 0.000 0.818 341 E CB -0.374 29.337 29.700 0.019 0.000 0.758 341 E HN 0.556 nan 8.360 nan 0.000 0.467 342 I N 1.239 121.750 120.570 -0.099 0.000 2.163 342 I HA -0.315 3.854 4.170 -0.001 0.000 0.243 342 I C 2.876 178.835 176.117 -0.263 0.000 1.085 342 I CA 1.777 62.961 61.300 -0.193 0.000 1.347 342 I CB -0.305 37.611 38.000 -0.139 0.000 1.044 342 I HN 0.199 nan 8.210 nan 0.000 0.408 343 Q N 1.137 120.826 119.800 -0.185 0.000 2.050 343 Q HA -0.232 4.108 4.340 -0.001 0.000 0.202 343 Q C 1.707 177.578 176.000 -0.215 0.000 0.980 343 Q CA 2.001 57.689 55.803 -0.191 0.000 0.840 343 Q CB -0.153 28.531 28.738 -0.090 0.000 0.898 343 Q HN 0.392 nan 8.270 nan 0.000 0.424 344 D N -0.678 119.633 120.400 -0.149 0.000 2.104 344 D HA -0.120 4.520 4.640 -0.001 0.000 0.194 344 D C 1.959 178.148 176.300 -0.186 0.000 0.994 344 D CA 1.590 55.510 54.000 -0.133 0.000 0.830 344 D CB -0.394 40.358 40.800 -0.080 0.000 0.959 344 D HN 0.203 nan 8.370 nan 0.000 0.452 345 S N 0.033 115.610 115.700 -0.205 0.000 2.383 345 S HA -0.082 4.387 4.470 -0.001 0.000 0.229 345 S C 2.132 176.516 174.600 -0.359 0.000 1.030 345 S CA 0.597 58.658 58.200 -0.231 0.000 1.002 345 S CB -0.130 62.942 63.200 -0.213 0.000 0.829 345 S HN 0.233 nan 8.310 nan 0.000 0.467 346 L N 0.502 121.408 121.223 -0.528 0.000 2.049 346 L HA 0.000 4.340 4.340 -0.001 0.000 0.203 346 L C 2.383 178.663 176.870 -0.982 0.000 1.074 346 L CA 0.643 54.965 54.840 -0.863 0.000 0.749 346 L CB -0.665 40.685 42.059 -1.181 0.000 0.907 346 L HN 0.149 nan 8.230 nan 0.000 0.439 347 V N 0.459 119.908 119.914 -0.775 0.000 2.324 347 V HA -0.276 3.844 4.120 -0.001 0.000 0.250 347 V C 2.321 178.298 176.094 -0.195 0.000 1.060 347 V CA 2.182 64.261 62.300 -0.369 0.000 1.042 347 V CB -1.063 30.672 31.823 -0.147 0.000 0.650 347 V HN 0.610 nan 8.190 nan 0.000 0.450 348 G N -1.641 107.044 108.800 -0.192 0.000 2.920 348 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.208 348 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.208 348 G C 0.536 175.383 174.900 -0.089 0.000 1.159 348 G CA -0.003 45.036 45.100 -0.102 0.000 0.784 348 G HN 0.487 nan 8.290 nan 0.000 0.535 349 Q N -0.539 119.159 119.800 -0.170 0.000 2.439 349 Q HA -0.199 4.141 4.340 -0.001 0.000 0.325 349 Q C 1.317 177.287 176.000 -0.049 0.000 1.372 349 Q CA 0.608 56.326 55.803 -0.142 0.000 0.909 349 Q CB -1.299 27.457 28.738 0.030 0.000 1.167 349 Q HN 0.652 nan 8.270 nan 0.000 0.418 350 R N -0.753 119.673 120.500 -0.124 0.000 2.153 350 R HA -0.052 4.288 4.340 -0.001 0.000 0.218 350 R C 0.230 176.601 176.300 0.118 0.000 1.072 350 R CA 0.638 56.735 56.100 -0.006 0.000 0.990 350 R CB 0.051 30.328 30.300 -0.039 0.000 0.889 350 R HN 0.400 nan 8.270 nan 0.000 0.452 351 Y N 1.286 121.580 120.300 -0.010 0.000 3.491 351 Y HA -0.299 4.250 4.550 -0.001 0.000 0.215 351 Y C 0.304 176.231 175.900 0.045 0.000 1.219 351 Y CA 0.402 58.518 58.100 0.028 0.000 1.485 351 Y CB -2.418 36.055 38.460 0.021 0.000 1.450 351 Y HN 0.409 nan 8.280 nan 0.000 0.603 352 N N 0.474 119.230 118.700 0.094 0.000 2.495 352 N HA 0.176 4.916 4.740 -0.001 0.000 0.294 352 N C 1.263 176.835 175.510 0.104 0.000 1.276 352 N CA -0.003 53.105 53.050 0.097 0.000 0.973 352 N CB 0.164 38.683 38.487 0.052 0.000 1.143 352 N HN 0.455 nan 8.380 nan 0.000 0.589 353 E N -0.811 119.463 120.200 0.123 0.000 2.204 353 E HA -0.119 4.230 4.350 -0.001 0.000 0.194 353 E C 1.077 177.718 176.600 0.069 0.000 0.989 353 E CA 0.978 57.473 56.400 0.159 0.000 0.824 353 E CB -0.261 29.555 29.700 0.192 0.000 0.756 353 E HN 0.294 nan 8.360 nan 0.000 0.477 354 V N 1.351 121.237 119.914 -0.048 0.000 2.270 354 V HA -0.270 3.849 4.120 -0.001 0.000 0.245 354 V C 2.622 178.571 176.094 -0.241 0.000 1.043 354 V CA 2.109 64.215 62.300 -0.324 0.000 1.014 354 V CB -0.598 31.068 31.823 -0.263 0.000 0.645 354 V HN 0.375 nan 8.190 nan 0.000 0.447 355 M N 0.523 120.027 119.600 -0.160 0.000 2.108 355 M HA -0.166 4.313 4.480 -0.001 0.000 0.261 355 M C 2.141 178.423 176.300 -0.030 0.000 1.066 355 M CA 2.303 57.509 55.300 -0.157 0.000 1.107 355 M CB -0.386 32.060 32.600 -0.257 0.000 1.356 355 M HN 0.300 nan 8.290 nan 0.000 0.406 356 A N -0.261 122.573 122.820 0.024 0.000 1.892 356 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 356 A C 2.137 179.677 177.584 -0.073 0.000 1.188 356 A CA 2.502 54.585 52.037 0.077 0.000 0.631 356 A CB -1.505 17.606 19.000 0.185 0.000 0.822 356 A HN 0.613 nan 8.150 nan 0.000 0.447 357 T N -1.700 112.817 114.554 -0.062 0.000 2.684 357 T HA -0.203 4.147 4.350 -0.001 0.000 0.267 357 T C 1.787 176.468 174.700 -0.033 0.000 1.036 357 T CA 1.770 63.837 62.100 -0.054 0.000 1.148 357 T CB -0.473 68.427 68.868 0.054 0.000 0.863 357 T HN 0.553 nan 8.240 nan 0.000 0.436 358 Y N 1.629 121.841 120.300 -0.146 0.000 2.128 358 Y HA -0.122 4.427 4.550 -0.001 0.000 0.284 358 Y C 2.087 177.956 175.900 -0.051 0.000 1.154 358 Y CA 1.223 59.264 58.100 -0.100 0.000 1.149 358 Y CB -0.462 37.928 38.460 -0.117 0.000 0.976 358 Y HN 0.122 nan 8.280 nan 0.000 0.505 359 L N -0.643 120.658 121.223 0.130 0.000 2.012 359 L HA -0.270 4.069 4.340 -0.001 0.000 0.210 359 L C 2.417 179.307 176.870 0.034 0.000 1.073 359 L CA 1.405 56.325 54.840 0.134 0.000 0.748 359 L CB -0.665 41.593 42.059 0.332 0.000 0.891 359 L HN 0.292 nan 8.230 nan 0.000 0.431 360 L N -0.672 120.476 121.223 -0.124 0.000 2.141 360 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 360 L C 2.388 179.251 176.870 -0.012 0.000 1.094 360 L CA 0.794 55.516 54.840 -0.197 0.000 0.763 360 L CB -0.269 41.493 42.059 -0.495 0.000 0.908 360 L HN 0.258 nan 8.230 nan 0.000 0.437 361 L N -0.435 120.738 121.223 -0.082 0.000 2.353 361 L HA -0.116 4.223 4.340 -0.001 0.000 0.220 361 L C 2.251 179.043 176.870 -0.130 0.000 1.133 361 L CA 0.855 55.641 54.840 -0.090 0.000 0.798 361 L CB -0.772 41.207 42.059 -0.133 0.000 0.922 361 L HN 0.300 nan 8.230 nan 0.000 0.445 362 G N -1.643 107.046 108.800 -0.185 0.000 2.848 362 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.208 362 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.208 362 G C 0.164 174.803 174.900 -0.435 0.000 1.152 362 G CA -0.083 44.835 45.100 -0.304 0.000 0.789 362 G HN 0.171 nan 8.290 nan 0.000 0.531 363 Y N 0.000 120.257 120.300 -0.072 0.000 2.660 363 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 363 Y CA 0.000 58.076 58.100 -0.040 0.000 1.940 363 Y CB 0.000 38.437 38.460 -0.038 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758