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 1zmu_1_B DATA FIRST_RESID 48 DATA SEQUENCE PHIGNYRLLK TIGKGXXAKV KLARHILTGK EVAVKIIDKT QLNSSSLQKL DATA SEQUENCE FREVRIMKVL NHPNIVKLFE VIETEKTLYL VMEYASGGEV FDYLVAHGRM DATA SEQUENCE KEKEARAKFR QIVSAVQYCH QKFIVHRDLK AENLLLDADM NIKIAXXXXX DATA SEQUENCE XXXXXXXXXX XXXGSPPYAA PELFQGKKYD GPEVDVWSLG VILYTLVSGS DATA SEQUENCE LPFDGQNLKE LRERVLRGKY RIPFYMSTDC ENLLKKFLIL NPSKRGTLEQ DATA SEQUENCE IMKDRWMNVG HEDDELKPYV EPLPDYKDPR 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 0.000 177.329 177.300 0.048 0.000 1.155 48 P CA 0.000 63.134 63.100 0.056 0.000 0.800 48 P CB 0.000 31.706 31.700 0.009 0.000 0.726 49 H N 0.852 119.940 119.070 0.029 0.000 2.848 49 H HA 0.310 4.866 4.556 -0.001 0.000 0.317 49 H C -0.206 175.131 175.328 0.015 0.000 1.046 49 H CA 0.401 56.461 56.048 0.021 0.000 1.470 49 H CB 1.803 31.561 29.762 -0.008 0.000 1.483 49 H HN 0.108 nan 8.280 nan 0.000 0.548 50 I N 1.215 121.845 120.570 0.100 0.000 2.892 50 I HA 0.303 4.473 4.170 -0.001 0.000 0.306 50 I C 1.188 177.333 176.117 0.048 0.000 1.078 50 I CA 0.296 61.595 61.300 -0.002 0.000 1.032 50 I CB 1.577 39.439 38.000 -0.229 0.000 1.229 50 I HN 0.819 nan 8.210 nan 0.000 0.435 51 G N 4.109 112.898 108.800 -0.020 0.000 2.668 51 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.429 51 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.429 51 G C 0.519 175.338 174.900 -0.134 0.000 1.182 51 G CA 1.051 46.122 45.100 -0.049 0.000 0.911 51 G HN 0.715 nan 8.290 nan 0.000 0.631 52 N N 0.682 119.102 118.700 -0.466 0.000 2.451 52 N HA 0.281 5.020 4.740 -0.001 0.000 0.264 52 N C -1.105 174.008 175.510 -0.661 0.000 1.167 52 N CA 0.226 52.955 53.050 -0.536 0.000 0.898 52 N CB 0.417 38.526 38.487 -0.630 0.000 1.176 52 N HN 0.397 nan 8.380 nan 0.000 0.507 53 Y N 0.148 120.425 120.300 -0.038 0.000 2.326 53 Y HA 0.344 4.893 4.550 -0.001 0.000 0.331 53 Y C 0.412 176.160 175.900 -0.254 0.000 0.962 53 Y CA -1.178 56.872 58.100 -0.083 0.000 1.167 53 Y CB 1.070 39.522 38.460 -0.014 0.000 1.148 53 Y HN -0.176 nan 8.280 nan 0.000 0.463 54 R N 3.724 124.136 120.500 -0.148 0.000 2.288 54 R HA 0.308 4.647 4.340 -0.001 0.000 0.330 54 R C -1.052 175.200 176.300 -0.080 0.000 1.069 54 R CA -0.198 55.756 56.100 -0.244 0.000 0.941 54 R CB -0.443 29.741 30.300 -0.193 0.000 0.998 54 R HN 0.783 nan 8.270 nan 0.000 0.452 55 L N 6.361 127.542 121.223 -0.070 0.000 2.416 55 L HA 0.167 4.506 4.340 -0.001 0.000 0.272 55 L C 0.466 177.315 176.870 -0.035 0.000 1.161 55 L CA 0.045 54.868 54.840 -0.028 0.000 0.845 55 L CB 0.236 42.294 42.059 -0.001 0.000 1.119 55 L HN 0.525 nan 8.230 nan 0.000 0.464 56 L N 2.301 123.500 121.223 -0.040 0.000 2.777 56 L HA 0.435 4.774 4.340 -0.001 0.000 0.241 56 L C 0.021 176.868 176.870 -0.038 0.000 1.854 56 L CA -1.162 53.655 54.840 -0.038 0.000 2.070 56 L CB 0.396 42.427 42.059 -0.047 0.000 2.441 56 L HN 0.494 nan 8.230 nan 0.000 0.587 57 K N 0.167 120.543 120.400 -0.040 0.000 2.527 57 K HA 0.113 4.433 4.320 -0.001 0.000 0.278 57 K C -0.409 176.166 176.600 -0.041 0.000 0.981 57 K CA -0.201 56.066 56.287 -0.032 0.000 1.009 57 K CB -0.291 32.194 32.500 -0.024 0.000 0.895 57 K HN 0.296 nan 8.250 nan 0.000 0.493 58 T N 2.075 116.614 114.554 -0.024 0.000 2.855 58 T HA 0.120 4.470 4.350 -0.001 0.000 0.314 58 T C 1.125 175.811 174.700 -0.024 0.000 1.077 58 T CA 0.010 62.097 62.100 -0.023 0.000 1.095 58 T CB 0.056 68.918 68.868 -0.011 0.000 0.987 58 T HN 0.786 nan 8.240 nan 0.000 0.546 59 I N -1.928 118.629 120.570 -0.021 0.000 4.453 59 I HA 0.579 4.749 4.170 -0.001 0.000 0.342 59 I C 0.442 176.565 176.117 0.009 0.000 1.341 59 I CA -0.666 60.633 61.300 -0.002 0.000 1.217 59 I CB 0.476 38.477 38.000 0.002 0.000 1.545 59 I HN 0.662 nan 8.210 nan 0.000 0.557 60 G N 1.032 109.831 108.800 -0.001 0.000 2.667 60 G HA2 0.693 4.652 3.960 -0.001 0.000 0.294 60 G HA3 0.693 4.652 3.960 -0.001 0.000 0.294 60 G C -1.614 173.281 174.900 -0.008 0.000 1.467 60 G CA 0.130 45.230 45.100 -0.001 0.000 0.852 60 G HN 0.343 nan 8.290 nan 0.000 0.521 61 K N -1.074 119.321 120.400 -0.010 0.000 2.499 61 K HA 1.125 5.445 4.320 -0.001 0.000 0.277 61 K C 0.368 176.959 176.600 -0.015 0.000 1.025 61 K CA 0.282 56.561 56.287 -0.013 0.000 0.900 61 K CB 1.330 33.825 32.500 -0.010 0.000 1.494 61 K HN 2.840 nan 8.250 nan 0.000 0.442 66 K N 1.059 121.431 120.400 -0.045 0.000 2.156 66 K HA 0.779 5.099 4.320 -0.001 0.000 0.250 66 K C -0.782 175.798 176.600 -0.033 0.000 0.955 66 K CA -0.951 55.316 56.287 -0.033 0.000 0.855 66 K CB 2.608 35.091 32.500 -0.029 0.000 1.101 66 K HN 0.332 nan 8.250 nan 0.000 0.434 67 V N 2.398 122.298 119.914 -0.024 0.000 2.407 67 V HA 0.293 4.413 4.120 -0.001 0.000 0.291 67 V C -0.585 175.489 176.094 -0.034 0.000 1.018 67 V CA -0.862 61.423 62.300 -0.025 0.000 0.842 67 V CB 1.220 33.035 31.823 -0.013 0.000 0.996 67 V HN 0.652 nan 8.190 nan 0.000 0.426 68 K N 3.345 123.719 120.400 -0.043 0.000 2.221 68 K HA 0.660 4.980 4.320 -0.001 0.000 0.258 68 K C -0.871 175.663 176.600 -0.110 0.000 0.944 68 K CA -0.809 55.443 56.287 -0.058 0.000 0.823 68 K CB 2.173 34.657 32.500 -0.027 0.000 1.113 68 K HN 0.537 nan 8.250 nan 0.000 0.431 69 L N 2.430 123.558 121.223 -0.158 0.000 2.350 69 L HA 0.691 5.030 4.340 -0.001 0.000 0.275 69 L C -0.968 175.801 176.870 -0.167 0.000 1.099 69 L CA 0.431 55.110 54.840 -0.269 0.000 0.808 69 L CB 1.176 43.009 42.059 -0.377 0.000 1.149 69 L HN 0.777 nan 8.230 nan 0.000 0.442 70 A N 4.619 127.349 122.820 -0.149 0.000 2.601 70 A HA 0.681 5.000 4.320 -0.001 0.000 0.291 70 A C -1.350 176.237 177.584 0.004 0.000 1.075 70 A CA -0.831 51.171 52.037 -0.058 0.000 0.671 70 A CB 1.044 20.020 19.000 -0.040 0.000 1.277 70 A HN 0.760 nan 8.150 nan 0.000 0.417 71 R N 0.935 121.471 120.500 0.060 0.000 2.445 71 R HA 0.407 4.746 4.340 -0.001 0.000 0.308 71 R C -0.749 175.681 176.300 0.217 0.000 0.961 71 R CA -0.477 55.682 56.100 0.098 0.000 0.862 71 R CB 0.774 31.095 30.300 0.035 0.000 1.144 71 R HN 0.927 nan 8.270 nan 0.000 0.447 72 H N 5.559 124.708 119.070 0.132 0.000 2.944 72 H HA 0.039 4.594 4.556 -0.001 0.000 0.278 72 H C 1.033 176.347 175.328 -0.023 0.000 1.083 72 H CA -0.189 55.915 56.048 0.092 0.000 1.479 72 H CB 0.845 30.652 29.762 0.075 0.000 1.486 72 H HN 0.662 nan 8.280 nan 0.000 0.493 73 I N 4.851 125.261 120.570 -0.267 0.000 2.181 73 I HA -0.385 3.785 4.170 -0.001 0.000 0.247 73 I C 2.231 178.217 176.117 -0.218 0.000 1.081 73 I CA 1.507 62.686 61.300 -0.203 0.000 1.340 73 I CB -0.102 37.805 38.000 -0.155 0.000 1.036 73 I HN 0.682 nan 8.210 nan 0.000 0.417 74 L N -0.968 119.998 121.223 -0.429 0.000 2.418 74 L HA -0.037 4.302 4.340 -0.001 0.000 0.218 74 L C 1.853 178.710 176.870 -0.021 0.000 1.125 74 L CA 1.361 56.073 54.840 -0.213 0.000 0.835 74 L CB -0.544 41.385 42.059 -0.218 0.000 0.953 74 L HN 0.410 nan 8.230 nan 0.000 0.454 75 T N -6.212 108.391 114.554 0.083 0.000 3.016 75 T HA 0.275 4.624 4.350 -0.001 0.000 0.271 75 T C 1.452 176.202 174.700 0.084 0.000 0.968 75 T CA 0.374 62.552 62.100 0.130 0.000 0.891 75 T CB 0.833 69.822 68.868 0.201 0.000 1.149 75 T HN 0.221 nan 8.240 nan 0.000 0.524 76 G N 2.502 111.345 108.800 0.071 0.000 2.180 76 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.263 76 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.263 76 G C 0.047 174.986 174.900 0.064 0.000 0.989 76 G CA 0.299 45.432 45.100 0.054 0.000 0.692 76 G HN 0.601 nan 8.290 nan 0.000 0.526 77 K N 0.911 121.356 120.400 0.076 0.000 2.270 77 K HA 0.315 4.634 4.320 -0.001 0.000 0.276 77 K C 0.562 177.184 176.600 0.037 0.000 1.023 77 K CA -0.252 56.047 56.287 0.020 0.000 0.955 77 K CB 1.003 33.447 32.500 -0.094 0.000 0.975 77 K HN 0.484 nan 8.250 nan 0.000 0.471 78 E N 1.462 121.688 120.200 0.044 0.000 2.331 78 E HA 0.262 4.612 4.350 -0.001 0.000 0.272 78 E C -0.228 176.414 176.600 0.070 0.000 1.036 78 E CA -0.528 55.908 56.400 0.059 0.000 0.864 78 E CB 1.343 31.103 29.700 0.100 0.000 1.035 78 E HN 0.382 nan 8.360 nan 0.000 0.408 79 V N -1.508 118.421 119.914 0.026 0.000 3.188 79 V HA 0.846 4.966 4.120 -0.001 0.000 0.305 79 V C -1.087 174.977 176.094 -0.051 0.000 1.232 79 V CA -1.110 61.232 62.300 0.070 0.000 1.043 79 V CB 1.680 33.541 31.823 0.063 0.000 1.068 79 V HN 0.674 nan 8.190 nan 0.000 0.439 80 A N 1.383 124.205 122.820 0.004 0.000 2.317 80 A HA 0.867 5.187 4.320 -0.001 0.000 0.327 80 A C -0.597 176.945 177.584 -0.070 0.000 1.178 80 A CA -0.683 51.313 52.037 -0.069 0.000 0.817 80 A CB 1.471 20.482 19.000 0.019 0.000 1.189 80 A HN 1.548 nan 8.150 nan 0.000 0.489 81 V N 3.610 123.469 119.914 -0.091 0.000 2.334 81 V HA 0.245 4.364 4.120 -0.001 0.000 0.281 81 V C 0.223 176.301 176.094 -0.027 0.000 1.016 81 V CA -0.728 61.528 62.300 -0.073 0.000 0.832 81 V CB 1.146 32.926 31.823 -0.072 0.000 0.999 81 V HN 0.869 nan 8.190 nan 0.000 0.439 82 K N 4.900 125.287 120.400 -0.022 0.000 2.379 82 K HA 0.451 4.771 4.320 -0.001 0.000 0.284 82 K C -0.626 175.940 176.600 -0.056 0.000 1.044 82 K CA -0.077 56.190 56.287 -0.034 0.000 0.974 82 K CB 0.799 33.277 32.500 -0.037 0.000 0.962 82 K HN 0.574 nan 8.250 nan 0.000 0.474 83 I N 5.943 126.455 120.570 -0.096 0.000 2.321 83 I HA 0.297 4.467 4.170 -0.001 0.000 0.291 83 I C -0.159 175.837 176.117 -0.202 0.000 0.998 83 I CA -0.602 60.559 61.300 -0.232 0.000 1.227 83 I CB 0.946 38.836 38.000 -0.185 0.000 1.368 83 I HN 0.360 nan 8.210 nan 0.000 0.466 84 I N 5.328 125.751 120.570 -0.246 0.000 2.447 84 I HA 0.206 4.375 4.170 -0.001 0.000 0.287 84 I C -0.418 175.620 176.117 -0.131 0.000 1.023 84 I CA -0.550 60.667 61.300 -0.138 0.000 1.083 84 I CB 1.827 39.779 38.000 -0.081 0.000 1.245 84 I HN 0.458 nan 8.210 nan 0.000 0.434 85 D N 6.646 126.992 120.400 -0.090 0.000 2.352 85 D HA 0.112 4.751 4.640 -0.001 0.000 0.245 85 D C 0.857 177.136 176.300 -0.036 0.000 1.224 85 D CA 0.073 54.034 54.000 -0.064 0.000 0.879 85 D CB 1.049 41.820 40.800 -0.049 0.000 1.057 85 D HN 0.450 nan 8.370 nan 0.000 0.491 86 K N 1.215 121.603 120.400 -0.020 0.000 2.211 86 K HA -0.089 4.231 4.320 -0.001 0.000 0.203 86 K C 1.828 178.422 176.600 -0.009 0.000 1.050 86 K CA 1.167 57.456 56.287 0.002 0.000 0.945 86 K CB 0.028 32.552 32.500 0.041 0.000 0.732 86 K HN 0.478 nan 8.250 nan 0.000 0.451 87 T N -0.700 113.849 114.554 -0.010 0.000 3.051 87 T HA -0.067 4.282 4.350 -0.001 0.000 0.269 87 T C 1.544 176.234 174.700 -0.017 0.000 1.127 87 T CA 0.696 62.789 62.100 -0.010 0.000 1.107 87 T CB 0.072 68.936 68.868 -0.005 0.000 0.898 87 T HN 0.039 nan 8.240 nan 0.000 0.517 88 Q N 0.276 120.064 119.800 -0.020 0.000 2.319 88 Q HA 0.399 4.738 4.340 -0.001 0.000 0.202 88 Q C 0.065 176.049 176.000 -0.026 0.000 0.896 88 Q CA 0.041 55.831 55.803 -0.022 0.000 0.942 88 Q CB 0.456 29.180 28.738 -0.023 0.000 1.083 88 Q HN 0.550 nan 8.270 nan 0.000 0.510 89 L N 2.585 123.790 121.223 -0.031 0.000 2.282 89 L HA 0.231 4.570 4.340 -0.001 0.000 0.288 89 L C 0.343 177.185 176.870 -0.047 0.000 1.033 89 L CA -0.897 53.920 54.840 -0.037 0.000 0.807 89 L CB 1.088 43.124 42.059 -0.038 0.000 1.209 89 L HN 0.131 nan 8.230 nan 0.000 0.423 90 N N 1.092 119.765 118.700 -0.045 0.000 2.297 90 N HA 0.010 4.750 4.740 -0.001 0.000 0.232 90 N C 0.819 176.289 175.510 -0.067 0.000 1.311 90 N CA -0.162 52.859 53.050 -0.049 0.000 0.897 90 N CB 0.590 39.053 38.487 -0.041 0.000 1.137 90 N HN 0.476 nan 8.380 nan 0.000 0.449 91 S N -0.137 115.522 115.700 -0.069 0.000 2.389 91 S HA -0.284 4.185 4.470 -0.001 0.000 0.229 91 S C 1.821 176.364 174.600 -0.094 0.000 1.048 91 S CA 2.080 60.228 58.200 -0.088 0.000 1.117 91 S CB -0.913 62.243 63.200 -0.073 0.000 1.020 91 S HN 0.824 nan 8.310 nan 0.000 0.430 92 S N 0.303 115.961 115.700 -0.071 0.000 2.515 92 S HA 0.084 4.553 4.470 -0.001 0.000 0.231 92 S C 1.770 176.333 174.600 -0.062 0.000 0.987 92 S CA 1.052 59.212 58.200 -0.065 0.000 0.936 92 S CB -0.213 62.957 63.200 -0.049 0.000 0.766 92 S HN 0.312 nan 8.310 nan 0.000 0.528 93 S N 1.681 117.344 115.700 -0.062 0.000 2.371 93 S HA 0.187 4.657 4.470 -0.001 0.000 0.224 93 S C 1.710 176.272 174.600 -0.064 0.000 1.029 93 S CA 0.959 59.128 58.200 -0.051 0.000 0.978 93 S CB -0.512 62.662 63.200 -0.043 0.000 0.833 93 S HN 0.477 nan 8.310 nan 0.000 0.466 94 L N 1.680 122.836 121.223 -0.112 0.000 2.012 94 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 94 L C 2.870 179.581 176.870 -0.265 0.000 1.073 94 L CA 1.249 55.960 54.840 -0.215 0.000 0.748 94 L CB -0.581 41.297 42.059 -0.301 0.000 0.891 94 L HN 0.353 nan 8.230 nan 0.000 0.431 95 Q N 0.124 119.807 119.800 -0.195 0.000 2.029 95 Q HA -0.317 4.023 4.340 -0.001 0.000 0.209 95 Q C 2.502 178.488 176.000 -0.022 0.000 0.999 95 Q CA 2.850 58.585 55.803 -0.113 0.000 0.857 95 Q CB -0.497 28.195 28.738 -0.077 0.000 0.926 95 Q HN 0.603 nan 8.270 nan 0.000 0.415 96 K N 0.840 121.227 120.400 -0.021 0.000 2.211 96 K HA -0.086 4.233 4.320 -0.001 0.000 0.203 96 K C 1.920 178.540 176.600 0.035 0.000 1.050 96 K CA 1.226 57.513 56.287 0.000 0.000 0.945 96 K CB -0.721 31.769 32.500 -0.017 0.000 0.732 96 K HN 0.163 nan 8.250 nan 0.000 0.451 97 L N -0.459 120.806 121.223 0.070 0.000 2.005 97 L HA 0.115 4.454 4.340 -0.001 0.000 0.207 97 L C 2.250 179.273 176.870 0.255 0.000 1.072 97 L CA 1.709 56.635 54.840 0.143 0.000 0.744 97 L CB -0.543 41.624 42.059 0.180 0.000 0.895 97 L HN 0.332 nan 8.230 nan 0.000 0.433 98 F N 0.307 120.236 119.950 -0.035 0.000 2.069 98 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 98 F C 2.819 178.597 175.800 -0.037 0.000 1.113 98 F CA 1.636 59.617 58.000 -0.032 0.000 1.214 98 F CB -1.193 37.794 39.000 -0.022 0.000 0.978 98 F HN 0.136 nan 8.300 nan 0.000 0.474 99 R N 0.772 121.369 120.500 0.161 0.000 2.136 99 R HA -0.301 4.038 4.340 -0.001 0.000 0.242 99 R C 2.238 178.547 176.300 0.014 0.000 1.131 99 R CA 2.399 58.535 56.100 0.060 0.000 0.937 99 R CB -0.826 29.494 30.300 0.034 0.000 0.863 99 R HN 0.454 nan 8.270 nan 0.000 0.435 100 E N -0.358 119.844 120.200 0.004 0.000 2.086 100 E HA -0.199 4.151 4.350 -0.001 0.000 0.200 100 E C 1.928 178.494 176.600 -0.057 0.000 1.012 100 E CA 2.159 58.536 56.400 -0.038 0.000 0.812 100 E CB -0.040 29.637 29.700 -0.039 0.000 0.743 100 E HN 0.283 nan 8.360 nan 0.000 0.453 101 V N 0.681 120.560 119.914 -0.057 0.000 2.343 101 V HA -0.261 3.859 4.120 -0.001 0.000 0.247 101 V C 2.589 178.605 176.094 -0.130 0.000 1.051 101 V CA 2.201 64.427 62.300 -0.124 0.000 1.036 101 V CB -0.678 31.037 31.823 -0.180 0.000 0.654 101 V HN 0.260 nan 8.190 nan 0.000 0.451 102 R N -0.126 120.328 120.500 -0.078 0.000 2.080 102 R HA -0.162 4.178 4.340 -0.001 0.000 0.236 102 R C 2.206 178.480 176.300 -0.045 0.000 1.137 102 R CA 2.024 58.093 56.100 -0.052 0.000 0.943 102 R CB -0.428 29.866 30.300 -0.010 0.000 0.846 102 R HN 0.490 nan 8.270 nan 0.000 0.431 103 I N 0.057 120.604 120.570 -0.038 0.000 2.142 103 I HA -0.349 3.820 4.170 -0.001 0.000 0.240 103 I C 2.278 178.374 176.117 -0.036 0.000 1.078 103 I CA 1.110 62.394 61.300 -0.028 0.000 1.343 103 I CB -0.295 37.684 38.000 -0.037 0.000 1.046 103 I HN 0.236 nan 8.210 nan 0.000 0.405 104 M N 0.575 120.128 119.600 -0.078 0.000 2.113 104 M HA -0.296 4.183 4.480 -0.001 0.000 0.255 104 M C 2.260 178.492 176.300 -0.113 0.000 1.073 104 M CA 1.966 57.202 55.300 -0.107 0.000 1.091 104 M CB -1.257 31.238 32.600 -0.176 0.000 1.309 104 M HN 0.170 nan 8.290 nan 0.000 0.407 105 K N -0.857 119.432 120.400 -0.185 0.000 2.281 105 K HA -0.092 4.228 4.320 -0.001 0.000 0.203 105 K C 1.943 178.624 176.600 0.135 0.000 1.046 105 K CA 0.774 56.946 56.287 -0.192 0.000 0.938 105 K CB 0.072 32.465 32.500 -0.178 0.000 0.737 105 K HN 0.146 nan 8.250 nan 0.000 0.458 106 V N 0.505 120.479 119.914 0.100 0.000 3.455 106 V HA 0.096 4.215 4.120 -0.001 0.000 0.250 106 V C 0.151 176.362 176.094 0.194 0.000 1.230 106 V CA 0.068 62.453 62.300 0.142 0.000 1.105 106 V CB 0.295 32.165 31.823 0.078 0.000 0.850 106 V HN 0.095 nan 8.190 nan 0.000 0.461 107 L N 1.671 123.013 121.223 0.198 0.000 2.331 107 L HA 0.402 4.742 4.340 -0.001 0.000 0.278 107 L C -0.009 177.068 176.870 0.346 0.000 1.106 107 L CA 0.266 55.327 54.840 0.369 0.000 0.824 107 L CB 0.143 42.394 42.059 0.320 0.000 1.142 107 L HN 0.103 nan 8.230 nan 0.000 0.443 108 N N 1.654 120.608 118.700 0.423 0.000 2.750 108 N HA 0.192 4.932 4.740 -0.001 0.000 0.253 108 N C -1.316 174.215 175.510 0.035 0.000 1.408 108 N CA -0.340 52.846 53.050 0.227 0.000 0.780 108 N CB 0.293 38.938 38.487 0.262 0.000 1.191 108 N HN 0.549 nan 8.380 nan 0.000 0.511 109 H N 2.030 120.967 119.070 -0.221 0.000 2.717 109 H HA 0.424 4.980 4.556 -0.001 0.000 0.366 109 H C -2.219 172.914 175.328 -0.325 0.000 1.132 109 H CA -1.774 53.937 56.048 -0.561 0.000 1.180 109 H CB 2.661 31.938 29.762 -0.809 0.000 1.678 109 H HN 0.238 nan 8.280 nan 0.000 0.537 110 P HA -0.018 nan 4.420 nan 0.000 0.234 110 P C -0.355 176.983 177.300 0.063 0.000 1.167 110 P CA 0.794 63.860 63.100 -0.057 0.000 0.763 110 P CB 0.396 32.009 31.700 -0.146 0.000 0.835 111 N N -0.707 118.124 118.700 0.218 0.000 2.238 111 N HA 0.253 4.992 4.740 -0.001 0.000 0.235 111 N C 0.018 175.448 175.510 -0.134 0.000 1.209 111 N CA -0.228 52.814 53.050 -0.012 0.000 0.879 111 N CB 0.483 38.925 38.487 -0.076 0.000 1.136 111 N HN 0.129 nan 8.380 nan 0.000 0.517 112 I N 1.105 121.616 120.570 -0.099 0.000 2.493 112 I HA 0.264 4.434 4.170 -0.001 0.000 0.298 112 I C 0.301 176.400 176.117 -0.029 0.000 0.998 112 I CA -1.523 59.731 61.300 -0.076 0.000 1.137 112 I CB 1.873 39.840 38.000 -0.054 0.000 1.310 112 I HN -0.160 nan 8.210 nan 0.000 0.445 113 V N 3.252 123.143 119.914 -0.040 0.000 2.529 113 V HA 0.208 4.328 4.120 -0.001 0.000 0.292 113 V C 0.230 176.258 176.094 -0.110 0.000 1.028 113 V CA -0.396 61.867 62.300 -0.061 0.000 1.074 113 V CB 0.750 32.536 31.823 -0.063 0.000 0.958 113 V HN 0.701 nan 8.190 nan 0.000 0.481 114 K N 4.784 125.090 120.400 -0.156 0.000 2.412 114 K HA 0.333 4.653 4.320 -0.001 0.000 0.281 114 K C -0.567 175.694 176.600 -0.565 0.000 1.027 114 K CA -0.150 55.988 56.287 -0.248 0.000 0.989 114 K CB 0.717 33.137 32.500 -0.133 0.000 0.935 114 K HN 0.916 nan 8.250 nan 0.000 0.475 115 L N 4.857 125.890 121.223 -0.317 0.000 2.350 115 L HA 0.312 4.652 4.340 -0.001 0.000 0.275 115 L C -0.210 176.593 176.870 -0.112 0.000 1.099 115 L CA 0.474 55.133 54.840 -0.301 0.000 0.808 115 L CB 0.422 42.356 42.059 -0.208 0.000 1.149 115 L HN 0.713 nan 8.230 nan 0.000 0.442 116 F N 1.243 121.298 119.950 0.175 0.000 2.557 116 F HA 0.407 4.933 4.527 -0.001 0.000 0.278 116 F C 0.577 176.549 175.800 0.287 0.000 1.051 116 F CA -0.132 57.986 58.000 0.196 0.000 1.357 116 F CB 0.021 39.050 39.000 0.048 0.000 1.104 116 F HN 0.560 nan 8.300 nan 0.000 0.654 117 E N -0.209 120.234 120.200 0.405 0.000 2.372 117 E HA 0.563 4.913 4.350 -0.001 0.000 0.279 117 E C -1.945 174.775 176.600 0.201 0.000 0.946 117 E CA -0.467 56.134 56.400 0.334 0.000 0.769 117 E CB 2.586 32.495 29.700 0.347 0.000 1.230 117 E HN -0.212 nan 8.360 nan 0.000 0.442 118 V N 5.026 125.046 119.914 0.176 0.000 2.483 118 V HA 0.463 4.583 4.120 -0.001 0.000 0.297 118 V C -0.440 175.728 176.094 0.123 0.000 1.027 118 V CA -0.555 61.803 62.300 0.097 0.000 0.855 118 V CB 1.479 33.306 31.823 0.007 0.000 0.995 118 V HN 0.586 nan 8.190 nan 0.000 0.424 119 I N 4.491 125.154 120.570 0.154 0.000 2.382 119 I HA 0.473 4.642 4.170 -0.001 0.000 0.285 119 I C -0.073 176.162 176.117 0.196 0.000 1.007 119 I CA -0.420 60.966 61.300 0.144 0.000 1.142 119 I CB 1.583 39.624 38.000 0.069 0.000 1.289 119 I HN 0.596 nan 8.210 nan 0.000 0.453 120 E N 5.068 125.342 120.200 0.123 0.000 2.166 120 E HA 0.514 4.864 4.350 -0.001 0.000 0.275 120 E C -0.396 176.278 176.600 0.123 0.000 0.941 120 E CA -0.568 55.898 56.400 0.110 0.000 0.784 120 E CB 2.318 32.041 29.700 0.039 0.000 1.115 120 E HN 0.656 nan 8.360 nan 0.000 0.399 121 T N -1.237 113.401 114.554 0.142 0.000 2.864 121 T HA 0.246 4.595 4.350 -0.001 0.000 0.289 121 T C 0.824 175.580 174.700 0.094 0.000 1.082 121 T CA -0.834 61.337 62.100 0.119 0.000 1.009 121 T CB 1.341 70.301 68.868 0.152 0.000 1.234 121 T HN 0.370 nan 8.240 nan 0.000 0.526 122 E N 0.211 120.458 120.200 0.078 0.000 2.110 122 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 122 E C 1.709 178.347 176.600 0.063 0.000 0.988 122 E CA 1.001 57.442 56.400 0.068 0.000 0.804 122 E CB 0.020 29.752 29.700 0.053 0.000 0.745 122 E HN 0.545 nan 8.360 nan 0.000 0.458 123 K N -0.040 120.394 120.400 0.057 0.000 2.244 123 K HA 0.102 4.422 4.320 -0.001 0.000 0.200 123 K C 0.514 177.124 176.600 0.016 0.000 1.052 123 K CA 0.611 56.919 56.287 0.035 0.000 0.980 123 K CB 0.807 33.323 32.500 0.027 0.000 0.838 123 K HN -0.079 nan 8.250 nan 0.000 0.481 124 T N 1.917 116.482 114.554 0.018 0.000 2.824 124 T HA 0.401 4.751 4.350 -0.001 0.000 0.282 124 T C -1.248 173.415 174.700 -0.060 0.000 0.993 124 T CA -0.633 61.420 62.100 -0.079 0.000 0.967 124 T CB 1.905 70.696 68.868 -0.128 0.000 0.960 124 T HN -0.098 nan 8.240 nan 0.000 0.441 125 L N 3.586 124.733 121.223 -0.127 0.000 2.329 125 L HA 0.648 4.987 4.340 -0.001 0.000 0.279 125 L C -1.724 175.046 176.870 -0.166 0.000 1.014 125 L CA -0.663 54.153 54.840 -0.039 0.000 0.814 125 L CB 0.792 42.852 42.059 0.003 0.000 1.257 125 L HN 0.587 nan 8.230 nan 0.000 0.424 126 Y N 5.108 125.414 120.300 0.010 0.000 2.352 126 Y HA 0.600 5.150 4.550 -0.001 0.000 0.339 126 Y C -0.571 175.317 175.900 -0.020 0.000 0.992 126 Y CA -0.718 57.381 58.100 -0.000 0.000 1.100 126 Y CB 1.544 40.017 38.460 0.022 0.000 1.192 126 Y HN 0.347 nan 8.280 nan 0.000 0.458 127 L N 4.561 125.834 121.223 0.083 0.000 2.316 127 L HA 0.523 4.862 4.340 -0.001 0.000 0.280 127 L C -0.959 175.909 176.870 -0.003 0.000 1.006 127 L CA -0.921 53.931 54.840 0.019 0.000 0.836 127 L CB 1.242 43.283 42.059 -0.031 0.000 1.221 127 L HN 0.364 nan 8.230 nan 0.000 0.418 128 V N 5.563 125.481 119.914 0.007 0.000 2.406 128 V HA 0.507 4.627 4.120 -0.001 0.000 0.272 128 V C 0.262 176.375 176.094 0.033 0.000 1.043 128 V CA -0.249 62.031 62.300 -0.033 0.000 0.915 128 V CB 1.277 33.024 31.823 -0.127 0.000 0.988 128 V HN 0.816 nan 8.190 nan 0.000 0.466 129 M N 2.609 122.212 119.600 0.006 0.000 2.644 129 M HA 0.640 5.119 4.480 -0.001 0.000 0.273 129 M C -0.548 175.704 176.300 -0.081 0.000 1.253 129 M CA -0.810 54.365 55.300 -0.209 0.000 0.852 129 M CB 2.210 34.694 32.600 -0.192 0.000 1.708 129 M HN 0.609 nan 8.290 nan 0.000 0.471 130 E N 1.749 121.740 120.200 -0.347 0.000 2.452 130 E HA 0.020 4.370 4.350 -0.001 0.000 0.261 130 E C -1.968 174.716 176.600 0.140 0.000 0.987 130 E CA -0.127 56.301 56.400 0.048 0.000 0.926 130 E CB 0.594 30.260 29.700 -0.057 0.000 0.934 130 E HN 0.605 nan 8.360 nan 0.000 0.452 131 Y N 3.553 123.890 120.300 0.062 0.000 2.331 131 Y HA 0.501 5.050 4.550 -0.001 0.000 0.338 131 Y C -0.967 174.958 175.900 0.043 0.000 0.976 131 Y CA -1.249 56.874 58.100 0.037 0.000 1.137 131 Y CB 1.205 39.690 38.460 0.042 0.000 1.172 131 Y HN 0.564 nan 8.280 nan 0.000 0.478 132 A N 4.586 127.256 122.820 -0.250 0.000 2.391 132 A HA 0.374 4.694 4.320 -0.001 0.000 0.316 132 A C 0.967 178.171 177.584 -0.634 0.000 1.381 132 A CA 0.097 51.929 52.037 -0.341 0.000 0.998 132 A CB -0.499 18.428 19.000 -0.122 0.000 1.147 132 A HN 0.995 nan 8.150 nan 0.000 0.545 133 S N 2.255 117.469 115.700 -0.810 0.000 2.419 133 S HA -0.086 4.384 4.470 -0.001 0.000 0.233 133 S C 1.574 176.055 174.600 -0.198 0.000 1.016 133 S CA 1.177 58.985 58.200 -0.653 0.000 0.974 133 S CB -0.224 62.746 63.200 -0.383 0.000 0.786 133 S HN 0.967 nan 8.310 nan 0.000 0.492 134 G N 1.002 109.727 108.800 -0.124 0.000 3.026 134 G HA2 0.459 4.418 3.960 -0.001 0.000 0.208 134 G HA3 0.459 4.418 3.960 -0.001 0.000 0.208 134 G C 0.882 175.802 174.900 0.033 0.000 1.169 134 G CA 0.030 45.128 45.100 -0.003 0.000 0.788 134 G HN 1.002 nan 8.290 nan 0.000 0.533 135 G N 0.320 109.123 108.800 0.006 0.000 2.641 135 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.254 135 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.254 135 G C 0.030 174.965 174.900 0.058 0.000 1.315 135 G CA -0.177 44.952 45.100 0.047 0.000 0.907 135 G HN 0.492 nan 8.290 nan 0.000 0.572 136 E N -0.820 119.430 120.200 0.082 0.000 2.392 136 E HA 0.317 4.667 4.350 -0.001 0.000 0.256 136 E C 1.487 178.157 176.600 0.117 0.000 1.145 136 E CA -0.137 56.319 56.400 0.093 0.000 0.929 136 E CB 1.302 31.079 29.700 0.128 0.000 0.998 136 E HN 0.321 nan 8.360 nan 0.000 0.442 137 V N 1.195 121.163 119.914 0.090 0.000 2.535 137 V HA -0.190 3.930 4.120 -0.001 0.000 0.246 137 V C 1.793 177.962 176.094 0.124 0.000 1.045 137 V CA 1.177 63.508 62.300 0.052 0.000 1.058 137 V CB -0.601 31.211 31.823 -0.019 0.000 0.689 137 V HN 0.675 nan 8.190 nan 0.000 0.461 138 F N 2.048 122.015 119.950 0.028 0.000 2.037 138 F HA -0.372 4.154 4.527 -0.001 0.000 0.296 138 F C 2.240 178.068 175.800 0.047 0.000 1.132 138 F CA 2.591 60.617 58.000 0.043 0.000 1.211 138 F CB -0.491 38.533 39.000 0.040 0.000 0.951 138 F HN 0.243 nan 8.300 nan 0.000 0.503 139 D N -0.953 119.649 120.400 0.337 0.000 2.170 139 D HA -0.294 4.346 4.640 -0.001 0.000 0.193 139 D C 1.945 178.252 176.300 0.011 0.000 1.004 139 D CA 1.979 56.095 54.000 0.194 0.000 0.860 139 D CB -0.895 40.006 40.800 0.169 0.000 0.931 139 D HN 0.519 nan 8.370 nan 0.000 0.448 140 Y N 0.640 120.864 120.300 -0.127 0.000 2.352 140 Y HA -0.033 4.517 4.550 -0.001 0.000 0.292 140 Y C 2.065 177.773 175.900 -0.321 0.000 1.136 140 Y CA 0.838 58.780 58.100 -0.263 0.000 1.227 140 Y CB -0.217 38.166 38.460 -0.129 0.000 0.991 140 Y HN -0.055 nan 8.280 nan 0.000 0.545 141 L N -1.941 119.288 121.223 0.010 0.000 2.034 141 L HA -0.159 4.180 4.340 -0.001 0.000 0.203 141 L C 2.450 179.202 176.870 -0.197 0.000 1.074 141 L CA 0.906 55.695 54.840 -0.084 0.000 0.748 141 L CB -0.993 40.973 42.059 -0.154 0.000 0.905 141 L HN -0.064 nan 8.230 nan 0.000 0.439 142 V N 0.244 119.961 119.914 -0.329 0.000 2.313 142 V HA -0.425 3.694 4.120 -0.001 0.000 0.253 142 V C 2.624 178.617 176.094 -0.169 0.000 1.070 142 V CA 2.173 64.316 62.300 -0.261 0.000 1.057 142 V CB -0.637 31.045 31.823 -0.236 0.000 0.653 142 V HN 0.539 nan 8.190 nan 0.000 0.450 143 A N -0.837 121.840 122.820 -0.238 0.000 1.826 143 A HA -0.160 4.159 4.320 -0.001 0.000 0.214 143 A C 1.826 179.296 177.584 -0.190 0.000 1.212 143 A CA 1.712 53.569 52.037 -0.301 0.000 0.605 143 A CB -0.621 18.010 19.000 -0.616 0.000 0.861 143 A HN 0.720 nan 8.150 nan 0.000 0.447 144 H N -0.247 118.746 119.070 -0.128 0.000 2.519 144 H HA 0.394 4.950 4.556 -0.001 0.000 0.289 144 H C 1.378 176.674 175.328 -0.053 0.000 1.040 144 H CA 0.051 56.036 56.048 -0.106 0.000 1.165 144 H CB -0.998 28.670 29.762 -0.158 0.000 1.462 144 H HN 0.752 nan 8.280 nan 0.000 0.555 145 G N 2.150 110.952 108.800 0.003 0.000 2.601 145 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.252 145 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.252 145 G C 0.275 175.167 174.900 -0.014 0.000 1.294 145 G CA -0.141 44.945 45.100 -0.025 0.000 0.912 145 G HN 0.646 nan 8.290 nan 0.000 0.574 146 R N -0.352 120.117 120.500 -0.051 0.000 2.811 146 R HA 0.402 4.741 4.340 -0.001 0.000 0.265 146 R C 0.592 176.885 176.300 -0.012 0.000 1.026 146 R CA 0.062 56.128 56.100 -0.057 0.000 1.142 146 R CB 0.172 30.399 30.300 -0.122 0.000 1.027 146 R HN 0.528 nan 8.270 nan 0.000 0.465 147 M N 1.812 121.414 119.600 0.003 0.000 2.274 147 M HA 0.252 4.731 4.480 -0.001 0.000 0.344 147 M C 0.166 176.472 176.300 0.011 0.000 1.161 147 M CA -0.585 54.736 55.300 0.035 0.000 1.126 147 M CB 1.225 33.846 32.600 0.036 0.000 1.522 147 M HN 0.400 nan 8.290 nan 0.000 0.461 148 K N 1.930 122.342 120.400 0.021 0.000 2.276 148 K HA 0.043 4.362 4.320 -0.001 0.000 0.259 148 K C 0.795 177.432 176.600 0.062 0.000 1.001 148 K CA 0.207 56.503 56.287 0.016 0.000 0.927 148 K CB 0.451 32.956 32.500 0.008 0.000 0.969 148 K HN 0.657 nan 8.250 nan 0.000 0.490 149 E N 2.125 122.386 120.200 0.102 0.000 2.097 149 E HA -0.286 4.064 4.350 -0.001 0.000 0.196 149 E C 2.126 178.766 176.600 0.067 0.000 1.000 149 E CA 2.294 58.818 56.400 0.206 0.000 0.804 149 E CB -0.005 29.885 29.700 0.317 0.000 0.740 149 E HN 0.645 nan 8.360 nan 0.000 0.454 150 K N 1.540 121.931 120.400 -0.016 0.000 2.089 150 K HA -0.272 4.047 4.320 -0.001 0.000 0.210 150 K C 1.793 178.384 176.600 -0.015 0.000 1.048 150 K CA 1.954 58.203 56.287 -0.063 0.000 0.926 150 K CB -0.796 31.676 32.500 -0.047 0.000 0.714 150 K HN 0.221 nan 8.250 nan 0.000 0.448 151 E N -0.782 119.434 120.200 0.026 0.000 2.033 151 E HA 0.002 4.351 4.350 -0.001 0.000 0.189 151 E C 2.480 179.119 176.600 0.065 0.000 0.979 151 E CA 0.785 57.208 56.400 0.038 0.000 0.802 151 E CB -0.174 29.553 29.700 0.044 0.000 0.763 151 E HN 0.518 nan 8.360 nan 0.000 0.449 152 A N 2.003 124.884 122.820 0.101 0.000 1.927 152 A HA -0.287 4.032 4.320 -0.001 0.000 0.220 152 A C 2.176 179.931 177.584 0.284 0.000 1.185 152 A CA 2.068 54.201 52.037 0.159 0.000 0.639 152 A CB -0.728 18.374 19.000 0.169 0.000 0.820 152 A HN 0.236 nan 8.150 nan 0.000 0.451 153 R N -0.503 120.150 120.500 0.255 0.000 2.073 153 R HA -0.083 4.257 4.340 -0.001 0.000 0.234 153 R C 2.355 178.752 176.300 0.161 0.000 1.134 153 R CA 1.573 57.779 56.100 0.176 0.000 0.952 153 R CB -0.515 29.560 30.300 -0.374 0.000 0.850 153 R HN 0.427 nan 8.270 nan 0.000 0.433 154 A N 1.376 124.253 122.820 0.095 0.000 1.873 154 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 154 A C 2.039 179.670 177.584 0.078 0.000 1.193 154 A CA 1.881 53.969 52.037 0.086 0.000 0.629 154 A CB -0.446 18.591 19.000 0.063 0.000 0.826 154 A HN 0.234 nan 8.150 nan 0.000 0.447 155 K N -1.020 119.427 120.400 0.078 0.000 2.032 155 K HA -0.065 4.254 4.320 -0.001 0.000 0.209 155 K C 1.555 178.221 176.600 0.110 0.000 1.048 155 K CA 1.326 57.646 56.287 0.054 0.000 0.927 155 K CB -0.810 31.700 32.500 0.017 0.000 0.712 155 K HN 0.475 nan 8.250 nan 0.000 0.441 156 F N 1.396 121.364 119.950 0.031 0.000 2.365 156 F HA -0.104 4.422 4.527 -0.001 0.000 0.300 156 F C 1.773 177.601 175.800 0.046 0.000 1.090 156 F CA 1.136 59.163 58.000 0.045 0.000 1.408 156 F CB 0.117 39.194 39.000 0.129 0.000 1.060 156 F HN -0.050 nan 8.300 nan 0.000 0.534 157 R N -0.353 120.183 120.500 0.061 0.000 2.073 157 R HA -0.122 4.218 4.340 -0.001 0.000 0.229 157 R C 2.185 178.422 176.300 -0.104 0.000 1.120 157 R CA 1.529 57.602 56.100 -0.045 0.000 0.967 157 R CB -0.483 29.779 30.300 -0.064 0.000 0.862 157 R HN 0.365 nan 8.270 nan 0.000 0.436 158 Q N 0.489 120.247 119.800 -0.070 0.000 2.096 158 Q HA -0.169 4.171 4.340 -0.001 0.000 0.204 158 Q C 2.149 178.045 176.000 -0.173 0.000 0.982 158 Q CA 1.503 57.260 55.803 -0.076 0.000 0.850 158 Q CB -0.178 28.532 28.738 -0.046 0.000 0.901 158 Q HN 0.376 nan 8.270 nan 0.000 0.422 159 I N -0.198 120.236 120.570 -0.227 0.000 2.163 159 I HA -0.250 3.919 4.170 -0.001 0.000 0.240 159 I C 2.232 178.119 176.117 -0.383 0.000 1.081 159 I CA 0.869 61.984 61.300 -0.307 0.000 1.353 159 I CB -0.296 37.534 38.000 -0.285 0.000 1.054 159 I HN 0.030 nan 8.210 nan 0.000 0.407 160 V N 0.013 119.628 119.914 -0.499 0.000 2.343 160 V HA -0.291 3.829 4.120 -0.001 0.000 0.247 160 V C 2.641 178.614 176.094 -0.203 0.000 1.051 160 V CA 2.153 64.225 62.300 -0.380 0.000 1.036 160 V CB -0.556 31.048 31.823 -0.366 0.000 0.654 160 V HN 0.496 nan 8.190 nan 0.000 0.451 161 S N 0.021 115.632 115.700 -0.148 0.000 2.374 161 S HA -0.244 4.225 4.470 -0.001 0.000 0.227 161 S C 2.081 176.627 174.600 -0.090 0.000 1.037 161 S CA 1.943 60.127 58.200 -0.027 0.000 1.024 161 S CB -0.299 62.945 63.200 0.073 0.000 0.861 161 S HN 0.625 nan 8.310 nan 0.000 0.456 162 A N 0.614 123.224 122.820 -0.350 0.000 1.854 162 A HA 0.064 4.384 4.320 -0.001 0.000 0.214 162 A C 2.370 179.790 177.584 -0.273 0.000 1.192 162 A CA 1.633 53.285 52.037 -0.641 0.000 0.611 162 A CB -1.010 17.598 19.000 -0.652 0.000 0.832 162 A HN 0.466 nan 8.150 nan 0.000 0.442 163 V N 0.311 120.064 119.914 -0.268 0.000 2.427 163 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 163 V C 2.735 178.568 176.094 -0.434 0.000 1.051 163 V CA 2.050 64.160 62.300 -0.316 0.000 1.048 163 V CB -0.756 30.869 31.823 -0.331 0.000 0.666 163 V HN 0.653 nan 8.190 nan 0.000 0.456 164 Q N -0.315 119.331 119.800 -0.256 0.000 2.061 164 Q HA -0.272 4.068 4.340 -0.001 0.000 0.204 164 Q C 2.261 178.264 176.000 0.006 0.000 0.984 164 Q CA 2.315 58.039 55.803 -0.133 0.000 0.846 164 Q CB -0.449 28.290 28.738 0.001 0.000 0.902 164 Q HN 0.726 nan 8.270 nan 0.000 0.421 165 Y N 0.729 121.005 120.300 -0.040 0.000 2.151 165 Y HA -0.310 4.240 4.550 -0.000 0.000 0.284 165 Y C 2.517 178.416 175.900 -0.001 0.000 1.166 165 Y CA 1.753 59.887 58.100 0.057 0.000 1.163 165 Y CB -0.741 37.815 38.460 0.161 0.000 0.974 165 Y HN 0.252 nan 8.280 nan 0.000 0.511 166 C N -0.035 119.237 119.300 -0.047 0.000 2.413 166 C HA -0.243 4.216 4.460 -0.001 0.000 0.276 166 C C 2.565 177.517 174.990 -0.064 0.000 1.236 166 C CA 1.728 60.679 59.018 -0.111 0.000 1.735 166 C CB -1.604 26.121 27.740 -0.024 0.000 2.031 166 C HN 0.675 nan 8.230 nan 0.000 0.474 167 H N -0.265 118.736 119.070 -0.115 0.000 2.387 167 H HA -0.200 4.357 4.556 0.000 0.000 0.299 167 H C 2.379 177.502 175.328 -0.342 0.000 1.099 167 H CA 1.317 57.272 56.048 -0.155 0.000 1.315 167 H CB -0.167 29.549 29.762 -0.077 0.000 1.380 167 H HN 0.608 nan 8.280 nan 0.000 0.513 168 Q N 0.831 120.509 119.800 -0.203 0.000 2.181 168 Q HA -0.121 4.219 4.340 -0.001 0.000 0.205 168 Q C 1.101 176.687 176.000 -0.691 0.000 0.980 168 Q CA 1.196 56.771 55.803 -0.380 0.000 0.862 168 Q CB 0.164 28.776 28.738 -0.210 0.000 0.905 168 Q HN 0.435 nan 8.270 nan 0.000 0.429 169 K N -0.138 119.957 120.400 -0.508 0.000 2.500 169 K HA 0.071 4.391 4.320 -0.001 0.000 0.206 169 K C -0.620 175.878 176.600 -0.169 0.000 1.034 169 K CA -0.147 55.930 56.287 -0.351 0.000 1.179 169 K CB 0.244 32.592 32.500 -0.254 0.000 0.884 169 K HN 0.108 nan 8.250 nan 0.000 0.493 170 F N 0.082 120.025 119.950 -0.013 0.000 3.093 170 F HA -0.265 4.262 4.527 -0.001 0.000 0.283 170 F C 0.202 176.000 175.800 -0.002 0.000 0.848 170 F CA 0.320 58.314 58.000 -0.010 0.000 1.059 170 F CB -2.210 36.779 39.000 -0.019 0.000 1.191 170 F HN 0.139 nan 8.300 nan 0.000 0.514 171 I N 1.226 121.843 120.570 0.078 0.000 2.325 171 I HA 0.379 4.549 4.170 -0.001 0.000 0.291 171 I C 0.283 176.490 176.117 0.150 0.000 1.019 171 I CA -1.027 60.322 61.300 0.082 0.000 1.302 171 I CB 1.175 39.193 38.000 0.029 0.000 1.401 171 I HN -0.000 nan 8.210 nan 0.000 0.485 172 V N 4.697 124.682 119.914 0.118 0.000 2.398 172 V HA 0.287 4.407 4.120 -0.001 0.000 0.286 172 V C 1.007 177.188 176.094 0.144 0.000 1.026 172 V CA -0.312 62.087 62.300 0.166 0.000 0.868 172 V CB 1.339 33.201 31.823 0.066 0.000 0.982 172 V HN 0.775 nan 8.190 nan 0.000 0.443 173 H N 5.144 124.277 119.070 0.105 0.000 2.457 173 H HA -0.026 4.530 4.556 -0.001 0.000 0.294 173 H C 2.046 177.410 175.328 0.060 0.000 1.064 173 H CA 2.332 58.413 56.048 0.055 0.000 1.330 173 H CB 0.320 30.096 29.762 0.024 0.000 1.395 173 H HN 1.236 nan 8.280 nan 0.000 0.541 174 R N 0.400 121.047 120.500 0.245 0.000 4.052 174 R HA -0.265 4.075 4.340 -0.001 0.000 0.436 174 R C 0.556 177.008 176.300 0.254 0.000 0.976 174 R CA 2.350 58.566 56.100 0.193 0.000 1.625 174 R CB -2.876 27.503 30.300 0.132 0.000 2.267 174 R HN 0.605 nan 8.270 nan 0.000 0.525 175 D N -1.003 119.604 120.400 0.344 0.000 2.527 175 D HA 0.459 5.098 4.640 -0.001 0.000 0.242 175 D C -0.788 175.604 176.300 0.152 0.000 1.285 175 D CA -0.592 53.558 54.000 0.250 0.000 0.886 175 D CB 0.186 41.092 40.800 0.177 0.000 1.402 175 D HN 0.228 nan 8.370 nan 0.000 0.528 176 L N 2.384 123.584 121.223 -0.038 0.000 2.357 176 L HA 0.646 4.985 4.340 -0.001 0.000 0.273 176 L C 0.478 177.090 176.870 -0.430 0.000 1.080 176 L CA -0.053 54.602 54.840 -0.308 0.000 0.803 176 L CB 1.131 43.031 42.059 -0.266 0.000 1.174 176 L HN 0.457 nan 8.230 nan 0.000 0.443 177 K N 0.621 120.696 120.400 -0.541 0.000 2.556 177 K HA 0.590 4.910 4.320 -0.001 0.000 0.289 177 K C 0.058 176.374 176.600 -0.474 0.000 1.040 177 K CA -0.453 55.286 56.287 -0.914 0.000 0.894 177 K CB 1.056 33.212 32.500 -0.573 0.000 1.547 177 K HN 0.334 nan 8.250 nan 0.000 0.417 178 A N 0.660 123.308 122.820 -0.288 0.000 2.123 178 A HA 0.015 4.335 4.320 -0.001 0.000 0.214 178 A C 1.966 179.563 177.584 0.020 0.000 1.152 178 A CA 1.546 53.588 52.037 0.008 0.000 0.728 178 A CB -0.828 18.326 19.000 0.257 0.000 0.814 178 A HN 0.786 nan 8.150 nan 0.000 0.464 179 E N 0.711 120.878 120.200 -0.054 0.000 2.208 179 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 179 E C 1.389 177.955 176.600 -0.056 0.000 0.988 179 E CA 1.343 57.706 56.400 -0.062 0.000 0.828 179 E CB -1.135 28.503 29.700 -0.102 0.000 0.763 179 E HN 0.879 nan 8.360 nan 0.000 0.478 180 N N -0.757 117.888 118.700 -0.091 0.000 2.461 180 N HA 0.197 4.937 4.740 -0.001 0.000 0.188 180 N C -0.231 175.234 175.510 -0.075 0.000 1.134 180 N CA -0.112 52.893 53.050 -0.075 0.000 0.878 180 N CB 0.248 38.664 38.487 -0.119 0.000 0.972 180 N HN 0.304 nan 8.380 nan 0.000 0.456 181 L N 1.672 122.856 121.223 -0.064 0.000 2.305 181 L HA 0.474 4.813 4.340 -0.001 0.000 0.284 181 L C -0.424 176.428 176.870 -0.030 0.000 1.013 181 L CA -0.445 54.359 54.840 -0.060 0.000 0.819 181 L CB 1.326 43.348 42.059 -0.062 0.000 1.227 181 L HN -0.060 nan 8.230 nan 0.000 0.417 182 L N 3.606 124.808 121.223 -0.035 0.000 2.260 182 L HA 0.682 5.022 4.340 -0.001 0.000 0.265 182 L C -0.651 176.198 176.870 -0.035 0.000 1.015 182 L CA -1.001 53.826 54.840 -0.022 0.000 0.826 182 L CB 2.159 44.206 42.059 -0.021 0.000 1.373 182 L HN 0.437 nan 8.230 nan 0.000 0.450 183 L N 0.208 121.412 121.223 -0.031 0.000 2.422 183 L HA 0.358 4.697 4.340 -0.001 0.000 0.264 183 L C -1.083 175.756 176.870 -0.051 0.000 0.984 183 L CA -0.749 54.073 54.840 -0.031 0.000 0.819 183 L CB 2.283 44.347 42.059 0.008 0.000 1.330 183 L HN 0.630 nan 8.230 nan 0.000 0.410 184 D N 1.595 121.970 120.400 -0.042 0.000 2.511 184 D HA 0.320 4.959 4.640 -0.001 0.000 0.276 184 D C 1.107 177.386 176.300 -0.036 0.000 1.220 184 D CA -0.097 53.867 54.000 -0.060 0.000 1.077 184 D CB 0.710 41.492 40.800 -0.030 0.000 1.126 184 D HN 0.477 nan 8.370 nan 0.000 0.583 185 A N -0.614 122.184 122.820 -0.036 0.000 1.997 185 A HA -0.197 4.123 4.320 -0.001 0.000 0.221 185 A C 1.225 178.820 177.584 0.020 0.000 1.172 185 A CA 1.820 53.855 52.037 -0.005 0.000 0.645 185 A CB -0.616 18.388 19.000 0.008 0.000 0.813 185 A HN 0.575 nan 8.150 nan 0.000 0.454 186 D N -1.140 119.271 120.400 0.019 0.000 2.463 186 D HA 0.231 4.870 4.640 -0.001 0.000 0.224 186 D C 0.204 176.521 176.300 0.028 0.000 1.174 186 D CA -0.013 54.002 54.000 0.026 0.000 0.829 186 D CB 0.463 41.275 40.800 0.020 0.000 0.993 186 D HN 0.230 nan 8.370 nan 0.000 0.497 187 M N -0.084 119.536 119.600 0.034 0.000 2.751 187 M HA -0.210 4.270 4.480 -0.001 0.000 0.199 187 M C -0.553 175.739 176.300 -0.012 0.000 0.550 187 M CA 0.599 55.915 55.300 0.027 0.000 0.640 187 M CB -2.433 30.206 32.600 0.066 0.000 2.351 187 M HN 0.042 nan 8.290 nan 0.000 0.613 188 N N 1.092 119.786 118.700 -0.010 0.000 2.529 188 N HA 0.407 5.146 4.740 -0.001 0.000 0.278 188 N C 0.467 175.955 175.510 -0.036 0.000 1.146 188 N CA -0.487 52.551 53.050 -0.020 0.000 0.980 188 N CB 1.059 39.541 38.487 -0.009 0.000 1.124 188 N HN 0.200 nan 8.380 nan 0.000 0.458 189 I N 1.635 122.176 120.570 -0.047 0.000 2.813 189 I HA -0.034 4.135 4.170 -0.001 0.000 0.287 189 I C 0.628 176.710 176.117 -0.057 0.000 1.196 189 I CA 0.668 61.932 61.300 -0.062 0.000 1.421 189 I CB -0.072 37.882 38.000 -0.077 0.000 1.365 189 I HN 0.183 nan 8.210 nan 0.000 0.591 190 K N 6.826 127.190 120.400 -0.059 0.000 2.578 190 K HA 0.507 4.826 4.320 -0.001 0.000 0.250 190 K C -0.668 175.895 176.600 -0.062 0.000 0.955 190 K CA -0.516 55.738 56.287 -0.056 0.000 0.825 190 K CB 2.145 34.622 32.500 -0.038 0.000 1.151 190 K HN 0.417 nan 8.250 nan 0.000 0.432 191 I N 2.150 122.672 120.570 -0.079 0.000 2.474 191 I HA 0.292 4.462 4.170 -0.001 0.000 0.287 191 I C 0.676 176.782 176.117 -0.019 0.000 1.048 191 I CA -0.338 60.922 61.300 -0.067 0.000 1.383 191 I CB 1.395 39.335 38.000 -0.100 0.000 1.412 191 I HN 0.587 nan 8.210 nan 0.000 0.531 212 S N 1.246 117.035 115.700 0.149 0.000 2.503 212 S HA 0.237 4.707 4.470 -0.001 0.000 0.215 212 S C -0.445 174.322 174.600 0.278 0.000 1.003 212 S CA 1.013 59.344 58.200 0.219 0.000 0.910 212 S CB 0.059 63.323 63.200 0.106 0.000 0.790 212 S HN 0.272 nan 8.310 nan 0.000 0.514 213 P HA -0.076 nan 4.420 nan 0.000 0.215 213 P C -1.535 175.906 177.300 0.235 0.000 1.163 213 P CA 1.879 65.095 63.100 0.194 0.000 0.894 213 P CB -1.284 30.518 31.700 0.170 0.000 0.791 214 P HA -0.092 nan 4.420 nan 0.000 0.230 214 P C 0.825 178.123 177.300 -0.002 0.000 1.158 214 P CA 1.128 64.276 63.100 0.080 0.000 0.769 214 P CB -0.548 31.112 31.700 -0.066 0.000 0.807 215 Y N -0.221 120.229 120.300 0.251 0.000 2.544 215 Y HA 0.242 4.791 4.550 -0.001 0.000 0.286 215 Y C 1.526 177.653 175.900 0.378 0.000 1.141 215 Y CA -0.254 58.017 58.100 0.285 0.000 1.299 215 Y CB -0.827 37.743 38.460 0.184 0.000 1.030 215 Y HN -0.145 nan 8.280 nan 0.000 0.543 216 A N 1.080 124.131 122.820 0.385 0.000 2.425 216 A HA 0.578 4.897 4.320 -0.001 0.000 0.249 216 A C 0.557 178.191 177.584 0.084 0.000 1.084 216 A CA -0.152 52.047 52.037 0.270 0.000 0.781 216 A CB -0.136 18.882 19.000 0.030 0.000 1.019 216 A HN 0.313 nan 8.150 nan 0.000 0.490 217 A N 3.646 126.432 122.820 -0.056 0.000 2.366 217 A HA 0.539 4.858 4.320 -0.001 0.000 0.249 217 A C -1.306 175.948 177.584 -0.550 0.000 1.084 217 A CA -1.080 50.466 52.037 -0.819 0.000 0.794 217 A CB -0.333 18.351 19.000 -0.527 0.000 1.034 217 A HN 0.603 nan 8.150 nan 0.000 0.491 218 P HA -0.249 nan 4.420 nan 0.000 0.215 218 P C 1.347 178.568 177.300 -0.133 0.000 1.163 218 P CA 1.844 64.705 63.100 -0.397 0.000 0.894 218 P CB -0.031 31.378 31.700 -0.486 0.000 0.791 219 E N -0.036 120.087 120.200 -0.128 0.000 2.233 219 E HA -0.234 4.115 4.350 -0.001 0.000 0.199 219 E C 1.920 178.562 176.600 0.070 0.000 1.004 219 E CA 1.225 57.625 56.400 -0.000 0.000 0.819 219 E CB -1.468 28.227 29.700 -0.009 0.000 0.738 219 E HN 0.225 nan 8.360 nan 0.000 0.478 220 L N 0.038 121.288 121.223 0.045 0.000 2.131 220 L HA -0.099 4.241 4.340 -0.001 0.000 0.210 220 L C 1.826 178.446 176.870 -0.418 0.000 1.092 220 L CA 1.486 56.077 54.840 -0.415 0.000 0.759 220 L CB -0.306 41.194 42.059 -0.931 0.000 0.903 220 L HN -0.024 nan 8.230 nan 0.000 0.435 221 F N -1.329 118.557 119.950 -0.108 0.000 2.693 221 F HA 0.198 4.724 4.527 -0.001 0.000 0.303 221 F C 1.804 177.557 175.800 -0.077 0.000 1.097 221 F CA 0.138 58.079 58.000 -0.099 0.000 1.330 221 F CB -0.162 38.773 39.000 -0.109 0.000 1.067 221 F HN 0.145 nan 8.300 nan 0.000 0.565 222 Q N -0.622 119.218 119.800 0.067 0.000 2.171 222 Q HA 0.262 4.601 4.340 -0.001 0.000 0.218 222 Q C 1.541 177.546 176.000 0.009 0.000 0.822 222 Q CA 0.260 56.083 55.803 0.033 0.000 0.987 222 Q CB 0.877 29.623 28.738 0.013 0.000 1.144 222 Q HN 0.341 nan 8.270 nan 0.000 0.494 223 G N 1.689 110.483 108.800 -0.010 0.000 2.233 223 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.270 223 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.270 223 G C 0.177 175.071 174.900 -0.010 0.000 1.011 223 G CA 0.424 45.510 45.100 -0.024 0.000 0.762 223 G HN 0.058 nan 8.290 nan 0.000 0.511 224 K N 0.097 120.499 120.400 0.004 0.000 2.187 224 K HA 0.252 4.571 4.320 -0.001 0.000 0.247 224 K C 1.054 177.674 176.600 0.033 0.000 1.019 224 K CA -0.257 56.038 56.287 0.013 0.000 0.893 224 K CB 0.378 32.884 32.500 0.009 0.000 1.025 224 K HN 0.354 nan 8.250 nan 0.000 0.500 225 K N 0.772 121.188 120.400 0.026 0.000 2.485 225 K HA -0.098 4.222 4.320 -0.001 0.000 0.277 225 K C -0.116 176.536 176.600 0.086 0.000 0.990 225 K CA 0.632 56.944 56.287 0.041 0.000 0.994 225 K CB 0.016 32.524 32.500 0.013 0.000 0.906 225 K HN 0.415 nan 8.250 nan 0.000 0.488 226 Y N 2.625 122.892 120.300 -0.055 0.000 2.516 226 Y HA 0.144 4.694 4.550 -0.001 0.000 0.341 226 Y C -0.388 175.490 175.900 -0.035 0.000 0.912 226 Y CA -0.144 57.921 58.100 -0.059 0.000 1.167 226 Y CB 0.235 38.645 38.460 -0.083 0.000 1.195 226 Y HN 0.733 nan 8.280 nan 0.000 0.610 227 D N -0.284 120.104 120.400 -0.021 0.000 2.463 227 D HA 0.137 4.776 4.640 -0.001 0.000 0.237 227 D C 1.235 177.504 176.300 -0.052 0.000 1.013 227 D CA 0.566 54.558 54.000 -0.012 0.000 0.910 227 D CB 0.402 41.200 40.800 -0.003 0.000 1.080 227 D HN 0.494 nan 8.370 nan 0.000 0.498 228 G N 1.113 109.858 108.800 -0.092 0.000 2.535 228 G HA2 0.286 4.245 3.960 -0.001 0.000 0.303 228 G HA3 0.286 4.245 3.960 -0.001 0.000 0.303 228 G C -1.846 172.979 174.900 -0.125 0.000 1.237 228 G CA -0.845 44.200 45.100 -0.092 0.000 0.986 228 G HN -0.166 nan 8.290 nan 0.000 0.494 229 P HA -0.127 nan 4.420 nan 0.000 0.217 229 P C 1.720 178.969 177.300 -0.084 0.000 1.148 229 P CA 1.384 64.290 63.100 -0.324 0.000 0.828 229 P CB 0.222 31.620 31.700 -0.504 0.000 0.783 230 E N -0.468 119.703 120.200 -0.049 0.000 2.338 230 E HA -0.082 4.268 4.350 -0.001 0.000 0.197 230 E C 1.858 178.488 176.600 0.050 0.000 1.007 230 E CA 0.755 57.175 56.400 0.035 0.000 0.849 230 E CB -1.495 28.221 29.700 0.026 0.000 0.774 230 E HN 0.114 nan 8.360 nan 0.000 0.506 231 V N 2.409 122.286 119.914 -0.061 0.000 2.287 231 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 231 V C 1.707 177.861 176.094 0.099 0.000 1.053 231 V CA 2.376 64.603 62.300 -0.122 0.000 1.027 231 V CB -0.542 31.063 31.823 -0.363 0.000 0.646 231 V HN 0.151 nan 8.190 nan 0.000 0.447 232 D N -0.356 120.133 120.400 0.148 0.000 2.178 232 D HA -0.118 4.522 4.640 -0.001 0.000 0.201 232 D C 2.088 178.528 176.300 0.233 0.000 0.980 232 D CA 1.027 55.153 54.000 0.210 0.000 0.842 232 D CB -0.284 40.703 40.800 0.312 0.000 0.948 232 D HN 0.320 nan 8.370 nan 0.000 0.472 233 V N 0.645 120.733 119.914 0.289 0.000 2.307 233 V HA -0.186 3.933 4.120 -0.001 0.000 0.245 233 V C 2.150 178.477 176.094 0.389 0.000 1.045 233 V CA 1.301 63.829 62.300 0.380 0.000 1.024 233 V CB -0.491 31.540 31.823 0.347 0.000 0.651 233 V HN 0.400 nan 8.190 nan 0.000 0.449 234 W N 1.063 122.463 121.300 0.166 0.000 2.332 234 W HA -0.253 4.407 4.660 -0.001 0.000 0.321 234 W C 2.626 179.211 176.519 0.110 0.000 1.219 234 W CA 2.301 59.731 57.345 0.141 0.000 1.277 234 W CB -0.724 28.786 29.460 0.083 0.000 1.161 234 W HN 0.305 nan 8.180 nan 0.000 0.476 235 S N 1.458 117.379 115.700 0.368 0.000 2.390 235 S HA -0.291 4.178 4.470 -0.001 0.000 0.234 235 S C 1.944 176.575 174.600 0.051 0.000 1.063 235 S CA 2.329 60.693 58.200 0.273 0.000 1.108 235 S CB -1.001 62.341 63.200 0.236 0.000 0.975 235 S HN 0.330 nan 8.310 nan 0.000 0.442 236 L N 0.672 121.861 121.223 -0.056 0.000 2.079 236 L HA -0.142 4.197 4.340 -0.001 0.000 0.210 236 L C 2.720 179.246 176.870 -0.573 0.000 1.081 236 L CA 1.179 55.865 54.840 -0.256 0.000 0.752 236 L CB -1.175 40.693 42.059 -0.319 0.000 0.896 236 L HN 0.464 nan 8.230 nan 0.000 0.433 237 G N -0.296 108.087 108.800 -0.694 0.000 2.491 237 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.218 237 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.218 237 G C 1.565 176.177 174.900 -0.481 0.000 1.180 237 G CA 1.106 45.830 45.100 -0.626 0.000 0.774 237 G HN 0.217 nan 8.290 nan 0.000 0.562 238 V N 1.074 120.760 119.914 -0.379 0.000 2.343 238 V HA -0.143 3.977 4.120 -0.001 0.000 0.247 238 V C 2.786 178.808 176.094 -0.120 0.000 1.051 238 V CA 1.529 63.662 62.300 -0.278 0.000 1.036 238 V CB -0.372 31.328 31.823 -0.205 0.000 0.654 238 V HN 0.400 nan 8.190 nan 0.000 0.451 239 I N -0.699 119.869 120.570 -0.004 0.000 2.226 239 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 239 I C 2.394 178.448 176.117 -0.104 0.000 1.100 239 I CA 1.443 62.789 61.300 0.077 0.000 1.374 239 I CB -0.235 37.844 38.000 0.132 0.000 1.057 239 I HN 0.288 nan 8.210 nan 0.000 0.413 240 L N -0.245 120.761 121.223 -0.362 0.000 1.994 240 L HA -0.295 4.044 4.340 -0.001 0.000 0.208 240 L C 2.724 179.321 176.870 -0.456 0.000 1.071 240 L CA 1.840 56.228 54.840 -0.753 0.000 0.745 240 L CB -0.487 40.867 42.059 -1.174 0.000 0.892 240 L HN 0.233 nan 8.230 nan 0.000 0.431 241 Y N 0.995 121.001 120.300 -0.490 0.000 2.165 241 Y HA -0.336 4.213 4.550 -0.001 0.000 0.286 241 Y C 2.834 178.565 175.900 -0.282 0.000 1.155 241 Y CA 2.535 60.386 58.100 -0.416 0.000 1.164 241 Y CB -0.499 37.668 38.460 -0.489 0.000 0.978 241 Y HN 0.412 nan 8.280 nan 0.000 0.513 242 T N -1.684 112.887 114.554 0.028 0.000 2.821 242 T HA -0.198 4.152 4.350 -0.001 0.000 0.267 242 T C 2.030 176.689 174.700 -0.067 0.000 1.046 242 T CA 1.526 63.640 62.100 0.023 0.000 1.139 242 T CB -0.912 67.996 68.868 0.068 0.000 0.871 242 T HN 0.404 nan 8.240 nan 0.000 0.454 243 L N 1.433 122.595 121.223 -0.102 0.000 2.131 243 L HA -0.028 4.311 4.340 -0.001 0.000 0.210 243 L C 2.800 179.604 176.870 -0.109 0.000 1.092 243 L CA 1.346 56.129 54.840 -0.096 0.000 0.759 243 L CB -0.405 41.593 42.059 -0.102 0.000 0.903 243 L HN 0.396 nan 8.230 nan 0.000 0.435 244 V N -5.716 114.088 119.914 -0.184 0.000 3.644 244 V HA 0.096 4.216 4.120 -0.001 0.000 0.267 244 V C 1.917 177.941 176.094 -0.117 0.000 1.277 244 V CA 0.857 63.072 62.300 -0.141 0.000 1.096 244 V CB 0.449 32.157 31.823 -0.190 0.000 0.828 244 V HN 0.397 nan 8.190 nan 0.000 0.446 245 S N -0.290 115.276 115.700 -0.223 0.000 2.520 245 S HA 0.396 4.865 4.470 -0.001 0.000 0.219 245 S C 1.841 176.403 174.600 -0.064 0.000 1.028 245 S CA 0.893 58.999 58.200 -0.157 0.000 0.921 245 S CB 0.416 63.320 63.200 -0.493 0.000 0.844 245 S HN 1.725 nan 8.310 nan 0.000 0.495 246 G N 1.354 110.107 108.800 -0.078 0.000 2.180 246 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.263 246 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.263 246 G C 0.180 175.061 174.900 -0.032 0.000 0.989 246 G CA 0.705 45.768 45.100 -0.062 0.000 0.692 246 G HN 1.650 nan 8.290 nan 0.000 0.526 247 S N -1.620 114.095 115.700 0.024 0.000 2.671 247 S HA 0.800 5.269 4.470 -0.001 0.000 0.277 247 S C -0.465 174.216 174.600 0.135 0.000 1.165 247 S CA -1.169 57.071 58.200 0.067 0.000 0.822 247 S CB 1.959 65.205 63.200 0.076 0.000 1.150 247 S HN 0.658 nan 8.310 nan 0.000 0.479 248 L N 1.922 123.160 121.223 0.026 0.000 2.371 248 L HA 0.400 4.739 4.340 -0.001 0.000 0.272 248 L C -1.268 175.370 176.870 -0.386 0.000 1.124 248 L CA -1.878 52.881 54.840 -0.135 0.000 0.816 248 L CB 0.679 42.663 42.059 -0.126 0.000 1.129 248 L HN 0.580 nan 8.230 nan 0.000 0.448 249 P HA -0.075 nan 4.420 nan 0.000 0.225 249 P C -0.222 176.381 177.300 -1.161 0.000 1.156 249 P CA 1.045 63.197 63.100 -1.581 0.000 0.787 249 P CB 0.193 30.488 31.700 -2.343 0.000 0.802 250 F N -0.055 119.754 119.950 -0.235 0.000 2.434 250 F HA 0.439 4.965 4.527 -0.000 0.000 0.355 250 F C 0.561 176.324 175.800 -0.063 0.000 1.115 250 F CA -0.847 57.099 58.000 -0.090 0.000 1.010 250 F CB 1.082 40.077 39.000 -0.009 0.000 1.234 250 F HN -0.253 nan 8.300 nan 0.000 0.439 251 D N 0.655 121.105 120.400 0.084 0.000 2.723 251 D HA 0.846 5.485 4.640 -0.001 0.000 0.205 251 D C 0.047 176.384 176.300 0.061 0.000 1.295 251 D CA 0.132 54.171 54.000 0.066 0.000 1.112 251 D CB 1.596 42.418 40.800 0.037 0.000 1.193 251 D HN 0.765 nan 8.370 nan 0.000 0.610 252 G N -0.813 108.014 108.800 0.044 0.000 2.362 252 G HA2 0.005 3.965 3.960 -0.001 0.000 0.656 252 G HA3 0.005 3.965 3.960 -0.001 0.000 0.656 252 G C -0.487 174.432 174.900 0.033 0.000 1.376 252 G CA -0.208 44.911 45.100 0.032 0.000 0.971 252 G HN 0.285 nan 8.290 nan 0.000 0.636 253 Q N -0.612 119.204 119.800 0.025 0.000 2.360 253 Q HA 0.104 4.443 4.340 -0.001 0.000 0.202 253 Q C 0.801 176.816 176.000 0.025 0.000 0.915 253 Q CA 1.102 56.921 55.803 0.027 0.000 0.943 253 Q CB 0.349 29.100 28.738 0.023 0.000 1.064 253 Q HN 0.849 nan 8.270 nan 0.000 0.511 254 N N -2.276 116.436 118.700 0.020 0.000 2.823 254 N HA 0.156 4.895 4.740 -0.001 0.000 0.251 254 N C -0.116 175.400 175.510 0.010 0.000 1.392 254 N CA -0.683 52.377 53.050 0.017 0.000 0.864 254 N CB 0.507 38.999 38.487 0.009 0.000 1.481 254 N HN -0.292 nan 8.380 nan 0.000 0.508 255 L N 0.226 121.460 121.223 0.019 0.000 2.089 255 L HA -0.155 4.185 4.340 -0.001 0.000 0.213 255 L C 2.879 179.710 176.870 -0.064 0.000 1.079 255 L CA 2.602 57.452 54.840 0.016 0.000 0.758 255 L CB -1.572 40.523 42.059 0.061 0.000 0.891 255 L HN 0.954 nan 8.230 nan 0.000 0.433 256 K N -0.460 119.905 120.400 -0.057 0.000 2.155 256 K HA -0.013 4.307 4.320 -0.001 0.000 0.203 256 K C 2.135 178.668 176.600 -0.112 0.000 1.052 256 K CA 1.429 57.660 56.287 -0.093 0.000 0.948 256 K CB -1.235 31.233 32.500 -0.053 0.000 0.728 256 K HN 0.506 nan 8.250 nan 0.000 0.448 257 E N 1.254 121.411 120.200 -0.072 0.000 2.001 257 E HA -0.028 4.321 4.350 -0.001 0.000 0.193 257 E C 1.950 178.500 176.600 -0.083 0.000 0.994 257 E CA 1.160 57.526 56.400 -0.056 0.000 0.815 257 E CB -0.832 28.857 29.700 -0.019 0.000 0.770 257 E HN 0.318 nan 8.360 nan 0.000 0.453 258 L N 0.790 121.971 121.223 -0.069 0.000 2.058 258 L HA -0.334 4.005 4.340 -0.001 0.000 0.226 258 L C 2.718 179.432 176.870 -0.260 0.000 1.089 258 L CA 3.163 57.958 54.840 -0.076 0.000 0.799 258 L CB -0.661 41.385 42.059 -0.021 0.000 0.900 258 L HN 0.577 nan 8.230 nan 0.000 0.442 259 R N -0.293 119.899 120.500 -0.512 0.000 2.075 259 R HA -0.159 4.181 4.340 -0.001 0.000 0.232 259 R C 2.256 178.260 176.300 -0.493 0.000 1.126 259 R CA 1.764 57.285 56.100 -0.965 0.000 0.963 259 R CB -0.185 29.384 30.300 -1.219 0.000 0.858 259 R HN 0.580 nan 8.270 nan 0.000 0.435 260 E N 1.240 121.271 120.200 -0.282 0.000 2.077 260 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 260 E C 2.023 178.556 176.600 -0.112 0.000 0.989 260 E CA 1.605 57.908 56.400 -0.161 0.000 0.800 260 E CB -0.438 29.204 29.700 -0.097 0.000 0.746 260 E HN 0.546 nan 8.360 nan 0.000 0.452 261 R N -0.511 119.941 120.500 -0.080 0.000 2.062 261 R HA 0.006 4.345 4.340 -0.001 0.000 0.229 261 R C 2.651 178.924 176.300 -0.045 0.000 1.128 261 R CA 1.248 57.368 56.100 0.032 0.000 0.960 261 R CB -0.484 29.896 30.300 0.134 0.000 0.855 261 R HN 0.339 nan 8.270 nan 0.000 0.432 262 V N 1.539 121.306 119.914 -0.245 0.000 2.255 262 V HA -0.277 3.842 4.120 -0.001 0.000 0.247 262 V C 2.327 178.235 176.094 -0.309 0.000 1.051 262 V CA 1.807 63.797 62.300 -0.517 0.000 1.018 262 V CB -0.521 31.100 31.823 -0.336 0.000 0.641 262 V HN 0.312 nan 8.190 nan 0.000 0.445 263 L N -0.158 120.933 121.223 -0.219 0.000 2.012 263 L HA -0.272 4.068 4.340 -0.001 0.000 0.210 263 L C 3.133 179.969 176.870 -0.058 0.000 1.073 263 L CA 2.376 57.136 54.840 -0.133 0.000 0.748 263 L CB -0.854 41.133 42.059 -0.120 0.000 0.891 263 L HN 0.442 nan 8.230 nan 0.000 0.431 264 R N 0.063 120.547 120.500 -0.026 0.000 2.092 264 R HA 0.008 4.348 4.340 -0.001 0.000 0.231 264 R C 1.976 178.335 176.300 0.099 0.000 1.119 264 R CA 1.545 57.663 56.100 0.031 0.000 0.970 264 R CB -1.490 28.831 30.300 0.035 0.000 0.864 264 R HN 0.592 nan 8.270 nan 0.000 0.440 265 G N -2.716 106.170 108.800 0.143 0.000 2.176 265 G HA2 0.072 4.031 3.960 -0.001 0.000 0.253 265 G HA3 0.072 4.031 3.960 -0.001 0.000 0.253 265 G C 0.565 175.768 174.900 0.505 0.000 0.979 265 G CA 1.204 46.500 45.100 0.327 0.000 0.641 265 G HN 1.275 nan 8.290 nan 0.000 0.530 266 K N -0.377 120.219 120.400 0.327 0.000 2.154 266 K HA 0.766 5.086 4.320 -0.001 0.000 0.264 266 K C -0.195 176.549 176.600 0.239 0.000 1.008 266 K CA 0.307 56.694 56.287 0.167 0.000 0.937 266 K CB 0.437 32.958 32.500 0.035 0.000 1.002 266 K HN 1.671 nan 8.250 nan 0.000 0.469 267 Y N -3.035 117.255 120.300 -0.016 0.000 2.562 267 Y HA 0.732 5.281 4.550 -0.001 0.000 0.345 267 Y C 0.247 176.076 175.900 -0.119 0.000 1.045 267 Y CA -1.447 56.509 58.100 -0.239 0.000 1.028 267 Y CB 0.804 38.896 38.460 -0.614 0.000 1.297 267 Y HN 0.778 nan 8.280 nan 0.000 0.463 268 R N 2.040 122.560 120.500 0.033 0.000 2.401 268 R HA 0.544 4.884 4.340 -0.001 0.000 0.299 268 R C -0.760 175.618 176.300 0.130 0.000 1.064 268 R CA -0.327 55.798 56.100 0.042 0.000 1.000 268 R CB -0.696 29.634 30.300 0.051 0.000 0.973 268 R HN 0.791 nan 8.270 nan 0.000 0.438 269 I N 5.254 125.818 120.570 -0.011 0.000 2.322 269 I HA 0.214 4.384 4.170 -0.001 0.000 0.292 269 I C -1.731 174.285 176.117 -0.169 0.000 1.060 269 I CA -1.741 59.528 61.300 -0.051 0.000 1.309 269 I CB 1.538 39.486 38.000 -0.086 0.000 1.415 269 I HN 0.578 nan 8.210 nan 0.000 0.492 270 P HA 0.018 nan 4.420 nan 0.000 0.271 270 P C 0.601 177.450 177.300 -0.751 0.000 1.216 270 P CA -0.301 62.404 63.100 -0.659 0.000 0.776 270 P CB 0.328 31.295 31.700 -1.221 0.000 0.881 271 F N 1.136 120.876 119.950 -0.350 0.000 2.269 271 F HA -0.156 4.371 4.527 -0.001 0.000 0.301 271 F C 1.717 177.434 175.800 -0.139 0.000 1.082 271 F CA 0.635 58.538 58.000 -0.162 0.000 1.360 271 F CB -1.847 37.136 39.000 -0.028 0.000 1.041 271 F HN 0.325 nan 8.300 nan 0.000 0.512 272 Y N -0.425 119.336 120.300 -0.899 0.000 2.519 272 Y HA 0.260 4.810 4.550 -0.001 0.000 0.287 272 Y C 1.426 177.203 175.900 -0.205 0.000 1.128 272 Y CA -0.972 56.868 58.100 -0.433 0.000 1.282 272 Y CB -1.111 36.991 38.460 -0.597 0.000 1.027 272 Y HN 0.151 nan 8.280 nan 0.000 0.551 273 M N 3.115 122.409 119.600 -0.509 0.000 2.303 273 M HA 0.057 4.537 4.480 -0.001 0.000 0.350 273 M C 0.538 176.792 176.300 -0.076 0.000 1.518 273 M CA 0.136 55.279 55.300 -0.262 0.000 1.070 273 M CB 0.378 32.745 32.600 -0.388 0.000 1.910 273 M HN 0.468 nan 8.290 nan 0.000 0.458 274 S N 3.109 118.826 115.700 0.029 0.000 2.568 274 S HA 0.019 4.489 4.470 -0.001 0.000 0.282 274 S C 1.316 175.942 174.600 0.044 0.000 1.338 274 S CA -0.015 58.231 58.200 0.077 0.000 1.045 274 S CB 0.831 64.137 63.200 0.177 0.000 0.873 274 S HN 0.883 nan 8.310 nan 0.000 0.516 275 T N -0.305 114.279 114.554 0.051 0.000 2.849 275 T HA -0.160 4.190 4.350 -0.001 0.000 0.270 275 T C 1.032 175.767 174.700 0.059 0.000 1.066 275 T CA 1.557 63.680 62.100 0.038 0.000 1.130 275 T CB -0.651 68.241 68.868 0.040 0.000 0.864 275 T HN 0.657 nan 8.240 nan 0.000 0.481 276 D N 0.477 120.955 120.400 0.130 0.000 2.097 276 D HA -0.055 4.585 4.640 -0.001 0.000 0.197 276 D C 2.384 178.724 176.300 0.068 0.000 0.984 276 D CA 1.012 55.128 54.000 0.193 0.000 0.826 276 D CB -0.968 40.066 40.800 0.391 0.000 0.973 276 D HN 0.477 nan 8.370 nan 0.000 0.460 277 C N 1.397 120.672 119.300 -0.042 0.000 2.413 277 C HA -0.135 4.324 4.460 -0.001 0.000 0.276 277 C C 2.503 177.292 174.990 -0.335 0.000 1.236 277 C CA 1.018 59.688 59.018 -0.579 0.000 1.735 277 C CB -0.815 26.662 27.740 -0.438 0.000 2.031 277 C HN 0.315 nan 8.230 nan 0.000 0.474 278 E N 0.188 120.304 120.200 -0.140 0.000 2.204 278 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 278 E C 1.703 178.296 176.600 -0.012 0.000 0.989 278 E CA 0.945 57.315 56.400 -0.050 0.000 0.824 278 E CB -0.418 29.281 29.700 -0.001 0.000 0.756 278 E HN 0.630 nan 8.360 nan 0.000 0.477 279 N N 0.794 119.483 118.700 -0.020 0.000 2.216 279 N HA -0.128 4.612 4.740 -0.001 0.000 0.183 279 N C 1.884 177.385 175.510 -0.016 0.000 1.017 279 N CA 0.492 53.545 53.050 0.005 0.000 0.861 279 N CB -0.281 38.222 38.487 0.027 0.000 0.986 279 N HN 0.196 nan 8.380 nan 0.000 0.428 280 L N 1.392 122.581 121.223 -0.057 0.000 2.056 280 L HA 0.011 4.351 4.340 -0.001 0.000 0.207 280 L C 2.033 178.901 176.870 -0.003 0.000 1.078 280 L CA 1.224 56.028 54.840 -0.060 0.000 0.749 280 L CB -0.919 41.091 42.059 -0.081 0.000 0.901 280 L HN 0.088 nan 8.230 nan 0.000 0.433 281 L N -0.314 120.878 121.223 -0.053 0.000 2.021 281 L HA -0.318 4.021 4.340 -0.001 0.000 0.215 281 L C 2.561 179.458 176.870 0.045 0.000 1.074 281 L CA 1.920 56.749 54.840 -0.019 0.000 0.760 281 L CB -0.592 41.357 42.059 -0.183 0.000 0.889 281 L HN 0.255 nan 8.230 nan 0.000 0.433 282 K N -0.192 120.250 120.400 0.070 0.000 2.281 282 K HA -0.194 4.125 4.320 -0.001 0.000 0.203 282 K C 1.931 178.553 176.600 0.036 0.000 1.046 282 K CA 1.144 57.487 56.287 0.093 0.000 0.938 282 K CB -0.039 32.516 32.500 0.092 0.000 0.737 282 K HN 0.300 nan 8.250 nan 0.000 0.458 283 K N -0.773 119.599 120.400 -0.046 0.000 2.365 283 K HA -0.000 4.319 4.320 -0.001 0.000 0.197 283 K C 1.275 177.754 176.600 -0.200 0.000 1.042 283 K CA 0.720 56.913 56.287 -0.157 0.000 0.987 283 K CB 0.171 32.499 32.500 -0.287 0.000 0.779 283 K HN 0.049 nan 8.250 nan 0.000 0.484 284 F N 0.466 120.403 119.950 -0.022 0.000 2.343 284 F HA 0.128 4.655 4.527 -0.001 0.000 0.286 284 F C 1.049 176.807 175.800 -0.070 0.000 1.057 284 F CA 0.257 58.238 58.000 -0.032 0.000 1.365 284 F CB 0.195 39.139 39.000 -0.093 0.000 1.114 284 F HN -0.208 nan 8.300 nan 0.000 0.545 285 L N 1.938 123.175 121.223 0.024 0.000 2.648 285 L HA 0.262 4.601 4.340 -0.001 0.000 0.238 285 L C -0.936 176.042 176.870 0.181 0.000 1.316 285 L CA -0.069 54.623 54.840 -0.248 0.000 1.241 285 L CB -0.629 41.133 42.059 -0.495 0.000 1.499 285 L HN 0.015 nan 8.230 nan 0.000 0.411 286 I N 0.538 121.311 120.570 0.339 0.000 2.312 286 I HA 0.078 4.248 4.170 -0.001 0.000 0.290 286 I C 1.335 177.700 176.117 0.414 0.000 1.008 286 I CA -0.272 61.222 61.300 0.323 0.000 1.226 286 I CB 1.628 39.741 38.000 0.190 0.000 1.371 286 I HN 0.380 nan 8.210 nan 0.000 0.468 287 L N 4.111 125.554 121.223 0.368 0.000 2.040 287 L HA -0.277 4.062 4.340 -0.001 0.000 0.228 287 L C 1.138 178.044 176.870 0.061 0.000 1.092 287 L CA 1.651 56.595 54.840 0.174 0.000 0.805 287 L CB -0.435 41.695 42.059 0.118 0.000 0.905 287 L HN 0.700 nan 8.230 nan 0.000 0.443 288 N N 0.028 118.774 118.700 0.077 0.000 2.406 288 N HA 0.042 4.781 4.740 -0.001 0.000 0.265 288 N C -1.729 173.807 175.510 0.044 0.000 1.203 288 N CA -1.061 52.014 53.050 0.041 0.000 0.945 288 N CB 1.161 39.673 38.487 0.042 0.000 1.165 288 N HN -0.113 nan 8.380 nan 0.000 0.485 289 P HA -0.203 nan 4.420 nan 0.000 0.216 289 P C 0.849 178.163 177.300 0.025 0.000 1.157 289 P CA 1.431 64.538 63.100 0.011 0.000 0.880 289 P CB 0.065 31.745 31.700 -0.034 0.000 0.791 290 S N -1.514 114.195 115.700 0.015 0.000 2.555 290 S HA -0.005 4.465 4.470 -0.001 0.000 0.230 290 S C 1.377 175.992 174.600 0.025 0.000 0.978 290 S CA 0.664 58.873 58.200 0.015 0.000 0.934 290 S CB -0.712 62.493 63.200 0.008 0.000 0.766 290 S HN 0.171 nan 8.310 nan 0.000 0.533 291 K N 0.954 121.377 120.400 0.037 0.000 2.500 291 K HA 0.241 4.560 4.320 -0.001 0.000 0.206 291 K C 0.028 176.660 176.600 0.053 0.000 1.034 291 K CA -0.175 56.137 56.287 0.042 0.000 1.179 291 K CB 0.317 32.844 32.500 0.045 0.000 0.884 291 K HN 0.272 nan 8.250 nan 0.000 0.493 292 R N 0.512 121.047 120.500 0.059 0.000 2.368 292 R HA 0.191 4.531 4.340 -0.001 0.000 0.302 292 R C 0.453 176.777 176.300 0.039 0.000 1.002 292 R CA -0.454 55.689 56.100 0.071 0.000 0.929 292 R CB 1.368 31.739 30.300 0.117 0.000 1.073 292 R HN 0.145 nan 8.270 nan 0.000 0.464 293 G N 1.441 110.245 108.800 0.006 0.000 2.670 293 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.233 293 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.233 293 G C 0.361 175.271 174.900 0.017 0.000 1.251 293 G CA -0.224 44.864 45.100 -0.019 0.000 0.849 293 G HN 0.625 nan 8.290 nan 0.000 0.588 294 T N -0.549 114.018 114.554 0.021 0.000 2.874 294 T HA 0.320 4.670 4.350 -0.001 0.000 0.281 294 T C 1.705 176.437 174.700 0.054 0.000 0.994 294 T CA -0.861 61.272 62.100 0.055 0.000 1.015 294 T CB 1.095 69.994 68.868 0.051 0.000 1.028 294 T HN 0.252 nan 8.240 nan 0.000 0.523 295 L N 0.084 121.373 121.223 0.109 0.000 2.093 295 L HA -0.016 4.324 4.340 -0.001 0.000 0.208 295 L C 2.977 179.879 176.870 0.054 0.000 1.085 295 L CA 1.668 56.565 54.840 0.095 0.000 0.755 295 L CB -0.635 41.494 42.059 0.116 0.000 0.904 295 L HN 0.920 nan 8.230 nan 0.000 0.435 296 E N 0.297 120.530 120.200 0.055 0.000 2.070 296 E HA -0.334 4.016 4.350 -0.001 0.000 0.197 296 E C 2.184 178.798 176.600 0.023 0.000 1.004 296 E CA 1.812 58.236 56.400 0.040 0.000 0.805 296 E CB 0.008 29.732 29.700 0.040 0.000 0.744 296 E HN 0.395 nan 8.360 nan 0.000 0.451 297 Q N -0.102 119.706 119.800 0.013 0.000 2.046 297 Q HA -0.106 4.233 4.340 -0.001 0.000 0.200 297 Q C 2.231 178.218 176.000 -0.021 0.000 0.975 297 Q CA 1.721 57.522 55.803 -0.003 0.000 0.836 297 Q CB -0.029 28.702 28.738 -0.011 0.000 0.896 297 Q HN 0.424 nan 8.270 nan 0.000 0.428 298 I N 0.040 120.580 120.570 -0.050 0.000 2.394 298 I HA -0.265 3.904 4.170 -0.001 0.000 0.251 298 I C 2.159 178.272 176.117 -0.006 0.000 1.136 298 I CA 0.816 62.055 61.300 -0.101 0.000 1.425 298 I CB -0.222 37.631 38.000 -0.245 0.000 1.079 298 I HN 0.377 nan 8.210 nan 0.000 0.425 299 M N 0.361 119.973 119.600 0.020 0.000 2.435 299 M HA -0.182 4.297 4.480 -0.001 0.000 0.262 299 M C 1.447 177.772 176.300 0.041 0.000 1.065 299 M CA 1.491 56.816 55.300 0.042 0.000 1.076 299 M CB -0.156 32.465 32.600 0.035 0.000 1.403 299 M HN 0.127 nan 8.290 nan 0.000 0.454 300 K N 0.018 120.436 120.400 0.030 0.000 2.437 300 K HA 0.033 4.353 4.320 -0.001 0.000 0.198 300 K C 0.198 176.825 176.600 0.045 0.000 1.024 300 K CA 0.039 56.346 56.287 0.032 0.000 1.148 300 K CB -0.128 32.385 32.500 0.022 0.000 0.860 300 K HN 0.332 nan 8.250 nan 0.000 0.515 301 D N 1.358 121.797 120.400 0.065 0.000 2.344 301 D HA 0.003 4.642 4.640 -0.001 0.000 0.244 301 D C 0.915 177.288 176.300 0.121 0.000 1.134 301 D CA -0.089 53.963 54.000 0.086 0.000 0.930 301 D CB 1.370 42.226 40.800 0.095 0.000 1.175 301 D HN -0.082 nan 8.370 nan 0.000 0.437 302 R N 2.000 122.576 120.500 0.126 0.000 2.073 302 R HA -0.161 4.178 4.340 -0.001 0.000 0.234 302 R C 2.215 178.620 176.300 0.174 0.000 1.134 302 R CA 1.480 57.655 56.100 0.124 0.000 0.952 302 R CB -0.407 29.957 30.300 0.107 0.000 0.850 302 R HN 0.701 nan 8.270 nan 0.000 0.433 303 W N 0.745 122.070 121.300 0.041 0.000 2.358 303 W HA -0.199 4.461 4.660 -0.001 0.000 0.303 303 W C 1.799 178.358 176.519 0.065 0.000 1.208 303 W CA 1.006 58.380 57.345 0.048 0.000 1.274 303 W CB 0.025 29.509 29.460 0.040 0.000 1.138 303 W HN 0.053 nan 8.180 nan 0.000 0.515 304 M N 0.572 120.475 119.600 0.505 0.000 2.192 304 M HA -0.258 4.221 4.480 -0.001 0.000 0.259 304 M C 1.002 177.313 176.300 0.018 0.000 1.071 304 M CA 1.615 57.105 55.300 0.316 0.000 1.082 304 M CB -1.481 31.276 32.600 0.262 0.000 1.373 304 M HN 0.149 nan 8.290 nan 0.000 0.408 305 N N -0.290 118.420 118.700 0.016 0.000 2.205 305 N HA 0.085 4.824 4.740 -0.001 0.000 0.201 305 N C -0.277 175.254 175.510 0.036 0.000 1.128 305 N CA 0.052 53.101 53.050 -0.002 0.000 0.867 305 N CB 1.109 39.615 38.487 0.031 0.000 0.996 305 N HN 0.110 nan 8.380 nan 0.000 0.503 306 V N 1.135 121.017 119.914 -0.052 0.000 2.458 306 V HA 0.186 4.306 4.120 -0.001 0.000 0.287 306 V C 1.386 177.479 176.094 -0.002 0.000 1.009 306 V CA 1.027 63.283 62.300 -0.072 0.000 1.091 306 V CB 0.135 31.835 31.823 -0.206 0.000 0.960 306 V HN 0.588 nan 8.190 nan 0.000 0.476 307 G N 4.137 112.938 108.800 0.001 0.000 2.163 307 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.213 307 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.213 307 G C 0.176 174.941 174.900 -0.226 0.000 0.991 307 G CA 0.006 45.054 45.100 -0.086 0.000 0.653 307 G HN 0.826 nan 8.290 nan 0.000 0.518 308 H N -0.375 118.663 119.070 -0.052 0.000 2.924 308 H HA 0.230 4.786 4.556 -0.001 0.000 0.229 308 H C 1.203 176.518 175.328 -0.021 0.000 1.345 308 H CA 0.017 56.046 56.048 -0.032 0.000 1.044 308 H CB 0.724 30.470 29.762 -0.026 0.000 2.221 308 H HN 0.317 nan 8.280 nan 0.000 0.574 309 E N 0.680 120.909 120.200 0.049 0.000 2.171 309 E HA -0.150 4.200 4.350 -0.001 0.000 0.197 309 E C 1.570 178.190 176.600 0.034 0.000 0.997 309 E CA 1.091 57.513 56.400 0.035 0.000 0.810 309 E CB 0.288 29.994 29.700 0.011 0.000 0.738 309 E HN 0.438 nan 8.360 nan 0.000 0.467 310 D N 0.160 120.577 120.400 0.028 0.000 2.240 310 D HA -0.080 4.560 4.640 -0.001 0.000 0.206 310 D C 0.112 176.435 176.300 0.040 0.000 0.963 310 D CA 0.787 54.802 54.000 0.026 0.000 0.863 310 D CB 0.137 40.943 40.800 0.010 0.000 0.973 310 D HN 0.238 nan 8.370 nan 0.000 0.501 311 D N 0.890 121.330 120.400 0.068 0.000 2.970 311 D HA 0.003 4.642 4.640 -0.001 0.000 0.282 311 D C 0.089 176.439 176.300 0.084 0.000 1.291 311 D CA -0.345 53.700 54.000 0.075 0.000 0.967 311 D CB -0.520 40.329 40.800 0.081 0.000 1.017 311 D HN 0.049 nan 8.370 nan 0.000 0.512 312 E N 0.692 120.927 120.200 0.059 0.000 2.696 312 E HA -0.142 4.208 4.350 -0.001 0.000 0.270 312 E C -0.428 176.183 176.600 0.017 0.000 0.958 312 E CA -0.398 56.023 56.400 0.034 0.000 0.964 312 E CB 0.561 30.279 29.700 0.031 0.000 0.948 312 E HN 0.268 nan 8.360 nan 0.000 0.472 313 L N 3.785 125.003 121.223 -0.009 0.000 2.530 313 L HA 0.197 4.537 4.340 -0.001 0.000 0.273 313 L C 0.122 177.005 176.870 0.022 0.000 1.141 313 L CA 1.117 55.955 54.840 -0.005 0.000 0.905 313 L CB -0.291 41.755 42.059 -0.022 0.000 1.202 313 L HN 0.559 nan 8.230 nan 0.000 0.473 314 K N 5.401 125.821 120.400 0.034 0.000 2.281 314 K HA 0.816 5.135 4.320 -0.001 0.000 0.242 314 K C -2.688 173.950 176.600 0.063 0.000 0.971 314 K CA -1.747 54.564 56.287 0.040 0.000 0.834 314 K CB 0.089 32.606 32.500 0.029 0.000 1.181 314 K HN 0.478 nan 8.250 nan 0.000 0.435 315 P HA -0.020 nan 4.420 nan 0.000 0.265 315 P C -0.759 176.628 177.300 0.145 0.000 1.187 315 P CA 0.034 63.199 63.100 0.109 0.000 0.766 315 P CB -0.026 31.724 31.700 0.083 0.000 0.820 316 Y N 3.989 124.327 120.300 0.063 0.000 2.497 316 Y HA 0.253 4.803 4.550 -0.001 0.000 0.334 316 Y C -0.178 175.748 175.900 0.043 0.000 1.199 316 Y CA -0.072 58.034 58.100 0.011 0.000 1.425 316 Y CB 0.464 38.905 38.460 -0.031 0.000 1.291 316 Y HN 0.129 nan 8.280 nan 0.000 0.562 317 V N 7.828 127.374 119.914 -0.614 0.000 2.409 317 V HA 0.320 4.440 4.120 -0.001 0.000 0.291 317 V C -0.733 174.802 176.094 -0.931 0.000 1.020 317 V CA -0.593 61.397 62.300 -0.517 0.000 0.848 317 V CB 1.015 32.685 31.823 -0.254 0.000 0.990 317 V HN 0.890 nan 8.190 nan 0.000 0.430 318 E N 8.329 128.176 120.200 -0.589 0.000 2.343 318 E HA 0.593 4.943 4.350 -0.001 0.000 0.269 318 E C -2.580 173.896 176.600 -0.207 0.000 1.047 318 E CA -1.768 54.371 56.400 -0.436 0.000 0.874 318 E CB 1.196 30.915 29.700 0.032 0.000 1.033 318 E HN 0.550 nan 8.360 nan 0.000 0.409 319 P HA 0.240 nan 4.420 nan 0.000 0.282 319 P C -0.733 176.539 177.300 -0.046 0.000 1.259 319 P CA -0.696 62.349 63.100 -0.092 0.000 0.826 319 P CB 0.757 32.414 31.700 -0.073 0.000 1.064 320 L N 2.287 123.477 121.223 -0.056 0.000 2.461 320 L HA 0.288 4.628 4.340 -0.001 0.000 0.272 320 L C -1.446 175.370 176.870 -0.091 0.000 1.197 320 L CA -1.492 53.309 54.840 -0.066 0.000 0.836 320 L CB -1.212 40.802 42.059 -0.075 0.000 1.105 320 L HN 0.350 nan 8.230 nan 0.000 0.477 321 P HA 0.043 nan 4.420 nan 0.000 0.269 321 P C -0.989 176.108 177.300 -0.338 0.000 1.217 321 P CA -0.102 62.835 63.100 -0.271 0.000 0.783 321 P CB 0.602 31.953 31.700 -0.581 0.000 0.898 322 D N 0.595 120.853 120.400 -0.236 0.000 2.429 322 D HA 0.126 4.766 4.640 -0.001 0.000 0.255 322 D C -0.676 175.700 176.300 0.127 0.000 1.257 322 D CA -0.461 53.486 54.000 -0.088 0.000 0.890 322 D CB -0.197 40.616 40.800 0.022 0.000 1.267 322 D HN 0.074 nan 8.370 nan 0.000 0.521 323 Y N 1.483 121.794 120.300 0.019 0.000 2.462 323 Y HA 0.282 4.832 4.550 -0.001 0.000 0.293 323 Y C 1.244 177.095 175.900 -0.083 0.000 1.195 323 Y CA -0.128 57.893 58.100 -0.131 0.000 1.276 323 Y CB 0.255 38.606 38.460 -0.183 0.000 1.082 323 Y HN 0.209 nan 8.280 nan 0.000 0.514 324 K N 0.032 120.546 120.400 0.189 0.000 2.536 324 K HA 0.062 4.381 4.320 -0.001 0.000 0.203 324 K C -0.466 176.237 176.600 0.171 0.000 1.063 324 K CA -0.100 56.272 56.287 0.141 0.000 1.063 324 K CB 0.620 33.165 32.500 0.075 0.000 0.843 324 K HN 0.102 nan 8.250 nan 0.000 0.521 325 D N 3.640 124.204 120.400 0.273 0.000 2.402 325 D HA -0.023 4.616 4.640 -0.001 0.000 0.268 325 D C -1.160 175.228 176.300 0.146 0.000 1.294 325 D CA -1.455 52.651 54.000 0.176 0.000 0.945 325 D CB 1.145 42.018 40.800 0.122 0.000 1.112 325 D HN 0.020 nan 8.370 nan 0.000 0.517 326 P HA -0.192 nan 4.420 nan 0.000 0.216 326 P C 1.506 178.838 177.300 0.054 0.000 1.150 326 P CA 0.767 63.908 63.100 0.069 0.000 0.837 326 P CB 0.294 32.022 31.700 0.045 0.000 0.786 327 R N 0.294 120.813 120.500 0.031 0.000 2.083 327 R HA -0.112 4.227 4.340 -0.001 0.000 0.237 327 R C 2.544 178.852 176.300 0.013 0.000 1.137 327 R CA 1.598 57.706 56.100 0.012 0.000 0.951 327 R CB -0.123 30.171 30.300 -0.010 0.000 0.851 327 R HN 0.126 nan 8.270 nan 0.000 0.434 328 R N -1.355 119.144 120.500 -0.002 0.000 2.100 328 R HA 0.031 4.370 4.340 -0.001 0.000 0.220 328 R C 2.281 178.640 176.300 0.098 0.000 1.091 328 R CA 1.320 57.406 56.100 -0.023 0.000 0.986 328 R CB -0.211 29.934 30.300 -0.258 0.000 0.888 328 R HN 0.178 nan 8.270 nan 0.000 0.444 329 T N 1.141 115.795 114.554 0.166 0.000 2.684 329 T HA -0.145 4.205 4.350 -0.001 0.000 0.267 329 T C 1.450 176.220 174.700 0.118 0.000 1.036 329 T CA 1.477 63.682 62.100 0.176 0.000 1.148 329 T CB -0.089 68.876 68.868 0.163 0.000 0.863 329 T HN 0.134 nan 8.240 nan 0.000 0.436 330 E N 0.969 121.220 120.200 0.085 0.000 2.038 330 E HA -0.033 4.316 4.350 -0.001 0.000 0.195 330 E C 2.177 178.818 176.600 0.069 0.000 1.000 330 E CA 0.879 57.319 56.400 0.065 0.000 0.803 330 E CB -0.638 29.090 29.700 0.046 0.000 0.750 330 E HN 0.416 nan 8.360 nan 0.000 0.448 331 L N -0.364 120.899 121.223 0.066 0.000 2.081 331 L HA -0.231 4.109 4.340 -0.001 0.000 0.212 331 L C 2.467 179.400 176.870 0.105 0.000 1.080 331 L CA 1.244 56.124 54.840 0.067 0.000 0.754 331 L CB -0.347 41.743 42.059 0.051 0.000 0.893 331 L HN 0.256 nan 8.230 nan 0.000 0.433 332 M N -1.492 118.201 119.600 0.154 0.000 2.254 332 M HA -0.152 4.328 4.480 -0.001 0.000 0.265 332 M C 2.222 178.659 176.300 0.227 0.000 1.066 332 M CA 1.066 56.526 55.300 0.267 0.000 1.123 332 M CB -0.167 32.601 32.600 0.280 0.000 1.388 332 M HN 0.064 nan 8.290 nan 0.000 0.425 333 V N -0.437 119.563 119.914 0.144 0.000 2.343 333 V HA -0.233 3.886 4.120 -0.001 0.000 0.247 333 V C 2.323 178.450 176.094 0.055 0.000 1.051 333 V CA 1.901 64.262 62.300 0.102 0.000 1.036 333 V CB -0.667 31.201 31.823 0.076 0.000 0.654 333 V HN 0.419 nan 8.190 nan 0.000 0.451 334 S N 0.019 115.745 115.700 0.045 0.000 2.359 334 S HA -0.284 4.185 4.470 -0.001 0.000 0.223 334 S C 1.886 176.474 174.600 -0.021 0.000 1.039 334 S CA 2.123 60.331 58.200 0.012 0.000 1.042 334 S CB -0.458 62.752 63.200 0.016 0.000 0.915 334 S HN 0.523 nan 8.310 nan 0.000 0.439 335 M N 0.360 119.951 119.600 -0.015 0.000 2.521 335 M HA -0.051 4.429 4.480 -0.001 0.000 0.260 335 M C 1.546 177.701 176.300 -0.242 0.000 1.068 335 M CA 1.104 56.338 55.300 -0.109 0.000 1.060 335 M CB -0.500 32.060 32.600 -0.066 0.000 1.398 335 M HN 0.575 nan 8.290 nan 0.000 0.473 336 G N -0.805 107.899 108.800 -0.160 0.000 2.134 336 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.209 336 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.209 336 G C -0.386 174.413 174.900 -0.169 0.000 0.993 336 G CA -0.670 44.328 45.100 -0.171 0.000 0.669 336 G HN 0.374 nan 8.290 nan 0.000 0.519 337 Y N 1.214 121.516 120.300 0.004 0.000 2.354 337 Y HA 0.612 5.161 4.550 -0.001 0.000 0.322 337 Y C 1.303 177.206 175.900 0.006 0.000 1.253 337 Y CA 0.048 58.152 58.100 0.006 0.000 1.272 337 Y CB 1.271 39.741 38.460 0.018 0.000 1.255 337 Y HN 0.276 nan 8.280 nan 0.000 0.500 338 T N -1.412 113.251 114.554 0.182 0.000 2.867 338 T HA 0.388 4.738 4.350 -0.001 0.000 0.282 338 T C 0.905 175.649 174.700 0.073 0.000 1.000 338 T CA -0.915 61.242 62.100 0.095 0.000 1.042 338 T CB 1.284 70.187 68.868 0.058 0.000 0.973 338 T HN 0.686 nan 8.240 nan 0.000 0.465 339 R N 0.823 121.355 120.500 0.053 0.000 2.133 339 R HA -0.211 4.129 4.340 -0.001 0.000 0.247 339 R C 2.267 178.570 176.300 0.005 0.000 1.151 339 R CA 2.044 58.163 56.100 0.031 0.000 0.971 339 R CB -0.457 29.862 30.300 0.031 0.000 0.866 339 R HN 0.909 nan 8.270 nan 0.000 0.447 340 E N 1.427 121.632 120.200 0.009 0.000 2.035 340 E HA -0.273 4.076 4.350 -0.001 0.000 0.204 340 E C 1.800 178.386 176.600 -0.022 0.000 1.025 340 E CA 2.368 58.767 56.400 -0.003 0.000 0.835 340 E CB -0.052 29.653 29.700 0.008 0.000 0.764 340 E HN 0.583 nan 8.360 nan 0.000 0.457 341 E N 0.398 120.590 120.200 -0.014 0.000 2.072 341 E HA -0.143 4.207 4.350 -0.001 0.000 0.190 341 E C 2.456 178.998 176.600 -0.096 0.000 0.982 341 E CA 1.228 57.606 56.400 -0.036 0.000 0.803 341 E CB -0.570 29.132 29.700 0.003 0.000 0.755 341 E HN 0.382 nan 8.360 nan 0.000 0.453 342 I N 1.253 121.761 120.570 -0.103 0.000 2.143 342 I HA -0.365 3.805 4.170 -0.001 0.000 0.245 342 I C 2.818 178.789 176.117 -0.243 0.000 1.068 342 I CA 1.841 63.029 61.300 -0.187 0.000 1.326 342 I CB -0.483 37.440 38.000 -0.128 0.000 1.028 342 I HN 0.194 nan 8.210 nan 0.000 0.412 343 Q N 1.181 120.885 119.800 -0.160 0.000 2.016 343 Q HA -0.205 4.135 4.340 -0.001 0.000 0.200 343 Q C 1.730 177.627 176.000 -0.172 0.000 0.978 343 Q CA 1.966 57.680 55.803 -0.148 0.000 0.833 343 Q CB -0.180 28.520 28.738 -0.064 0.000 0.895 343 Q HN 0.432 nan 8.270 nan 0.000 0.427 344 D N -0.692 119.632 120.400 -0.127 0.000 2.092 344 D HA -0.115 4.524 4.640 -0.001 0.000 0.193 344 D C 1.971 178.175 176.300 -0.159 0.000 0.994 344 D CA 1.710 55.644 54.000 -0.111 0.000 0.828 344 D CB -0.439 40.320 40.800 -0.069 0.000 0.963 344 D HN 0.220 nan 8.370 nan 0.000 0.450 345 S N 0.416 116.005 115.700 -0.184 0.000 2.383 345 S HA -0.102 4.368 4.470 -0.001 0.000 0.229 345 S C 2.223 176.621 174.600 -0.336 0.000 1.030 345 S CA 0.603 58.674 58.200 -0.214 0.000 1.002 345 S CB -0.260 62.817 63.200 -0.205 0.000 0.829 345 S HN 0.221 nan 8.310 nan 0.000 0.467 346 L N 0.971 121.906 121.223 -0.479 0.000 2.072 346 L HA -0.040 4.300 4.340 -0.001 0.000 0.205 346 L C 2.338 178.668 176.870 -0.900 0.000 1.079 346 L CA 0.786 55.129 54.840 -0.828 0.000 0.752 346 L CB -0.552 40.849 42.059 -1.097 0.000 0.906 346 L HN 0.199 nan 8.230 nan 0.000 0.436 347 V N -0.313 119.274 119.914 -0.544 0.000 2.427 347 V HA -0.131 3.989 4.120 -0.001 0.000 0.248 347 V C 2.374 178.379 176.094 -0.148 0.000 1.051 347 V CA 1.783 63.940 62.300 -0.238 0.000 1.048 347 V CB -1.189 30.606 31.823 -0.046 0.000 0.666 347 V HN 0.549 nan 8.190 nan 0.000 0.456 348 G N -1.311 107.392 108.800 -0.163 0.000 2.920 348 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.208 348 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.208 348 G C 0.671 175.524 174.900 -0.079 0.000 1.159 348 G CA -0.034 45.014 45.100 -0.086 0.000 0.784 348 G HN 0.475 nan 8.290 nan 0.000 0.535 349 Q N -0.933 118.769 119.800 -0.163 0.000 2.439 349 Q HA -0.218 4.122 4.340 -0.001 0.000 0.325 349 Q C 1.401 177.383 176.000 -0.030 0.000 1.372 349 Q CA 0.631 56.348 55.803 -0.142 0.000 0.909 349 Q CB -0.942 27.801 28.738 0.010 0.000 1.167 349 Q HN 0.437 nan 8.270 nan 0.000 0.418 350 R N -0.752 119.695 120.500 -0.088 0.000 2.235 350 R HA -0.019 4.320 4.340 -0.001 0.000 0.213 350 R C 0.116 176.496 176.300 0.133 0.000 1.059 350 R CA 0.668 56.776 56.100 0.014 0.000 0.997 350 R CB -0.003 30.275 30.300 -0.036 0.000 0.884 350 R HN 0.453 nan 8.270 nan 0.000 0.462 351 Y N 0.278 120.569 120.300 -0.015 0.000 3.225 351 Y HA -0.369 4.181 4.550 -0.001 0.000 0.211 351 Y C -0.023 175.897 175.900 0.033 0.000 1.223 351 Y CA 0.486 58.599 58.100 0.022 0.000 1.284 351 Y CB -2.310 36.168 38.460 0.029 0.000 1.367 351 Y HN 0.343 nan 8.280 nan 0.000 0.566 352 N N -0.205 118.542 118.700 0.078 0.000 2.681 352 N HA 0.239 4.979 4.740 -0.001 0.000 0.311 352 N C 1.234 176.785 175.510 0.069 0.000 1.303 352 N CA -0.109 52.987 53.050 0.077 0.000 0.926 352 N CB -0.045 38.460 38.487 0.030 0.000 1.136 352 N HN 0.381 nan 8.380 nan 0.000 0.592 353 E N -0.826 119.416 120.200 0.069 0.000 2.204 353 E HA -0.130 4.220 4.350 -0.001 0.000 0.195 353 E C 0.858 177.447 176.600 -0.018 0.000 0.990 353 E CA 1.006 57.459 56.400 0.088 0.000 0.821 353 E CB -0.194 29.576 29.700 0.118 0.000 0.750 353 E HN 0.291 nan 8.360 nan 0.000 0.477 354 V N 1.077 120.904 119.914 -0.146 0.000 2.331 354 V HA -0.192 3.928 4.120 -0.001 0.000 0.242 354 V C 2.519 178.459 176.094 -0.257 0.000 1.034 354 V CA 1.791 63.841 62.300 -0.416 0.000 1.027 354 V CB -0.427 31.178 31.823 -0.363 0.000 0.667 354 V HN 0.343 nan 8.190 nan 0.000 0.457 355 M N 0.604 120.100 119.600 -0.173 0.000 2.065 355 M HA -0.193 4.287 4.480 -0.001 0.000 0.259 355 M C 2.190 178.471 176.300 -0.032 0.000 1.069 355 M CA 2.454 57.664 55.300 -0.150 0.000 1.110 355 M CB -0.432 32.026 32.600 -0.236 0.000 1.328 355 M HN 0.296 nan 8.290 nan 0.000 0.405 356 A N -0.514 122.312 122.820 0.011 0.000 1.903 356 A HA -0.231 4.088 4.320 -0.001 0.000 0.219 356 A C 2.162 179.689 177.584 -0.094 0.000 1.191 356 A CA 2.641 54.703 52.037 0.042 0.000 0.638 356 A CB -1.548 17.528 19.000 0.127 0.000 0.823 356 A HN 0.630 nan 8.150 nan 0.000 0.451 357 T N -2.093 112.435 114.554 -0.042 0.000 2.737 357 T HA -0.132 4.218 4.350 -0.001 0.000 0.265 357 T C 1.766 176.469 174.700 0.005 0.000 1.038 357 T CA 1.568 63.672 62.100 0.006 0.000 1.144 357 T CB -0.428 68.513 68.868 0.122 0.000 0.866 357 T HN 0.545 nan 8.240 nan 0.000 0.434 358 Y N 1.657 121.893 120.300 -0.107 0.000 2.081 358 Y HA -0.176 4.373 4.550 -0.001 0.000 0.280 358 Y C 2.083 177.974 175.900 -0.014 0.000 1.163 358 Y CA 1.377 59.441 58.100 -0.061 0.000 1.135 358 Y CB -0.486 37.921 38.460 -0.088 0.000 0.970 358 Y HN 0.125 nan 8.280 nan 0.000 0.498 359 L N -0.620 120.685 121.223 0.137 0.000 2.046 359 L HA -0.269 4.071 4.340 -0.001 0.000 0.208 359 L C 2.500 179.381 176.870 0.019 0.000 1.077 359 L CA 1.307 56.232 54.840 0.142 0.000 0.747 359 L CB -0.626 41.588 42.059 0.259 0.000 0.896 359 L HN 0.327 nan 8.230 nan 0.000 0.432 360 L N -0.516 120.559 121.223 -0.248 0.000 2.131 360 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 360 L C 2.336 179.135 176.870 -0.118 0.000 1.092 360 L CA 0.997 55.568 54.840 -0.449 0.000 0.759 360 L CB -0.243 41.428 42.059 -0.647 0.000 0.903 360 L HN 0.316 nan 8.230 nan 0.000 0.435 361 L N -0.570 120.609 121.223 -0.074 0.000 2.551 361 L HA -0.054 4.286 4.340 -0.001 0.000 0.228 361 L C 2.080 178.943 176.870 -0.012 0.000 1.153 361 L CA 0.445 55.262 54.840 -0.038 0.000 0.851 361 L CB -0.630 41.376 42.059 -0.088 0.000 0.959 361 L HN 0.252 nan 8.230 nan 0.000 0.451 362 G N -1.366 107.468 108.800 0.057 0.000 3.094 362 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.208 362 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.208 362 G C -0.115 174.722 174.900 -0.104 0.000 1.189 362 G CA 0.082 45.168 45.100 -0.023 0.000 0.856 362 G HN 0.157 nan 8.290 nan 0.000 0.510 363 Y N 0.000 120.260 120.300 -0.066 0.000 2.660 363 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 363 Y CA 0.000 58.081 58.100 -0.031 0.000 1.940 363 Y CB 0.000 38.441 38.460 -0.032 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758