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 1uei_1_A DATA FIRST_RESID 19 DATA SEQUENCE EPFLIGVSGG TASGKSSVCA KIVQLLXXXX XXXXQKQVVI LSQDSFYRVL DATA SEQUENCE TSEQKAKALK GQFNFDHPDA FDNELILKTL KEITEGKTVQ IPVYDFVSHS DATA SEQUENCE RKEETVTVYP ADVVLFEGIL AFYSQEVRDL FQMKLFVDTD ADTRLSRRVL DATA SEQUENCE RDISERGRDL EQILSQYITF VKPAFEEFCL PTKKYADVII PRGADNLVAI DATA SEQUENCE NLIVQHIQDI LN 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.656 176.600 0.093 0.000 1.382 19 E CA 0.000 56.436 56.400 0.060 0.000 0.976 19 E CB 0.000 29.728 29.700 0.047 0.000 0.812 20 P HA 0.505 nan 4.420 nan 0.000 0.270 20 P C -0.744 176.662 177.300 0.176 0.000 1.223 20 P CA -0.426 62.751 63.100 0.128 0.000 0.785 20 P CB 0.196 31.955 31.700 0.099 0.000 0.923 21 F N 2.691 122.677 119.950 0.061 0.000 2.371 21 F HA 0.257 4.783 4.527 -0.000 0.000 0.363 21 F C -0.514 175.344 175.800 0.097 0.000 1.122 21 F CA -0.592 57.451 58.000 0.071 0.000 1.129 21 F CB 0.255 39.296 39.000 0.067 0.000 1.173 21 F HN 0.029 nan 8.300 nan 0.000 0.489 22 L N 7.912 128.975 121.223 -0.267 0.000 2.290 22 L HA 0.382 4.722 4.340 -0.001 0.000 0.284 22 L C -0.278 176.491 176.870 -0.169 0.000 1.078 22 L CA -0.175 54.610 54.840 -0.092 0.000 0.815 22 L CB 1.051 43.134 42.059 0.040 0.000 1.162 22 L HN 0.563 nan 8.230 nan 0.000 0.435 23 I N 2.964 123.518 120.570 -0.027 0.000 2.410 23 I HA 0.335 4.505 4.170 -0.001 0.000 0.286 23 I C 0.588 176.575 176.117 -0.217 0.000 1.009 23 I CA -0.473 60.780 61.300 -0.078 0.000 1.111 23 I CB 2.053 40.078 38.000 0.043 0.000 1.262 23 I HN 0.574 nan 8.210 nan 0.000 0.443 24 G N 5.617 114.086 108.800 -0.552 0.000 2.356 24 G HA2 0.584 4.544 3.960 -0.001 0.000 0.298 24 G HA3 0.584 4.544 3.960 -0.001 0.000 0.298 24 G C -0.779 174.079 174.900 -0.070 0.000 1.145 24 G CA -0.271 44.319 45.100 -0.850 0.000 0.850 24 G HN 0.339 nan 8.290 nan 0.000 0.487 25 V N 1.404 121.246 119.914 -0.120 0.000 2.531 25 V HA 0.677 4.797 4.120 -0.001 0.000 0.301 25 V C 0.083 175.948 176.094 -0.380 0.000 1.034 25 V CA -0.571 61.664 62.300 -0.107 0.000 0.865 25 V CB 1.291 33.049 31.823 -0.109 0.000 0.995 25 V HN 0.834 nan 8.190 nan 0.000 0.424 26 S N 2.299 117.685 115.700 -0.522 0.000 2.851 26 S HA 1.029 5.499 4.470 -0.001 0.000 0.317 26 S C -0.211 173.889 174.600 -0.834 0.000 1.144 26 S CA 0.176 57.934 58.200 -0.738 0.000 0.862 26 S CB 2.044 64.546 63.200 -1.164 0.000 1.259 26 S HN 1.716 nan 8.310 nan 0.000 0.564 27 G N -0.646 107.564 108.800 -0.983 0.000 2.361 27 G HA2 0.417 4.377 3.960 -0.001 0.000 0.305 27 G HA3 0.417 4.377 3.960 -0.001 0.000 0.305 27 G C -0.196 174.544 174.900 -0.267 0.000 1.367 27 G CA -0.204 44.225 45.100 -1.119 0.000 0.951 27 G HN 1.033 nan 8.290 nan 0.000 0.615 28 G N -1.201 107.644 108.800 0.075 0.000 2.653 28 G HA2 0.559 4.519 3.960 -0.001 0.000 0.265 28 G HA3 0.559 4.519 3.960 -0.001 0.000 0.265 28 G C 0.668 175.575 174.900 0.011 0.000 1.237 28 G CA 0.802 46.009 45.100 0.180 0.000 0.946 28 G HN 1.422 nan 8.290 nan 0.000 0.522 29 T N -0.762 113.815 114.554 0.040 0.000 2.902 29 T HA 0.347 4.697 4.350 -0.001 0.000 0.301 29 T C 1.286 175.982 174.700 -0.007 0.000 1.012 29 T CA 1.401 63.531 62.100 0.051 0.000 1.151 29 T CB -0.176 68.770 68.868 0.130 0.000 0.946 29 T HN 2.109 nan 8.240 nan 0.000 0.542 30 A N 3.431 126.236 122.820 -0.025 0.000 2.832 30 A HA -0.185 4.134 4.320 -0.001 0.000 0.280 30 A C 1.692 179.241 177.584 -0.058 0.000 1.464 30 A CA 1.461 53.469 52.037 -0.049 0.000 0.804 30 A CB -2.507 16.461 19.000 -0.052 0.000 1.020 30 A HN 1.624 nan 8.150 nan 0.000 0.563 31 S N -1.703 113.957 115.700 -0.068 0.000 2.522 31 S HA 0.389 4.859 4.470 -0.001 0.000 0.227 31 S C 2.005 176.568 174.600 -0.063 0.000 0.986 31 S CA 1.149 59.306 58.200 -0.071 0.000 0.929 31 S CB 0.013 63.153 63.200 -0.100 0.000 0.769 31 S HN 2.534 nan 8.310 nan 0.000 0.529 32 G N 1.403 110.164 108.800 -0.065 0.000 2.141 32 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.195 32 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.195 32 G C 0.551 175.414 174.900 -0.061 0.000 1.012 32 G CA 0.179 45.247 45.100 -0.053 0.000 0.696 32 G HN 0.475 nan 8.290 nan 0.000 0.508 33 K N 0.356 120.703 120.400 -0.088 0.000 2.057 33 K HA -0.039 4.280 4.320 -0.001 0.000 0.207 33 K C 2.623 179.179 176.600 -0.073 0.000 1.049 33 K CA 1.662 57.887 56.287 -0.104 0.000 0.931 33 K CB -0.188 32.220 32.500 -0.154 0.000 0.714 33 K HN 0.359 nan 8.250 nan 0.000 0.440 34 S N 0.841 116.505 115.700 -0.060 0.000 2.355 34 S HA -0.112 4.358 4.470 -0.001 0.000 0.222 34 S C 2.144 176.730 174.600 -0.022 0.000 1.031 34 S CA 1.340 59.517 58.200 -0.038 0.000 0.993 34 S CB -0.195 62.989 63.200 -0.027 0.000 0.859 34 S HN 0.202 nan 8.310 nan 0.000 0.453 35 S N 1.269 116.955 115.700 -0.023 0.000 2.359 35 S HA -0.091 4.379 4.470 -0.001 0.000 0.224 35 S C 2.059 176.655 174.600 -0.006 0.000 1.035 35 S CA 1.167 59.360 58.200 -0.012 0.000 1.018 35 S CB -0.513 62.678 63.200 -0.014 0.000 0.876 35 S HN 0.314 nan 8.310 nan 0.000 0.448 36 V N 1.059 120.965 119.914 -0.012 0.000 2.332 36 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 36 V C 2.466 178.563 176.094 0.006 0.000 1.055 36 V CA 1.646 63.944 62.300 -0.003 0.000 1.038 36 V CB -0.920 30.897 31.823 -0.010 0.000 0.651 36 V HN 0.603 nan 8.190 nan 0.000 0.450 37 C N 0.017 119.316 119.300 -0.002 0.000 2.425 37 C HA -0.065 4.395 4.460 -0.001 0.000 0.277 37 C C 3.061 178.064 174.990 0.022 0.000 1.280 37 C CA 0.709 59.733 59.018 0.011 0.000 1.744 37 C CB -1.362 26.378 27.740 -0.000 0.000 1.989 37 C HN 0.644 nan 8.230 nan 0.000 0.491 38 A N 0.901 123.730 122.820 0.016 0.000 1.898 38 A HA -0.040 4.279 4.320 -0.001 0.000 0.216 38 A C 2.341 179.939 177.584 0.022 0.000 1.181 38 A CA 2.544 54.593 52.037 0.020 0.000 0.620 38 A CB -0.829 18.179 19.000 0.014 0.000 0.819 38 A HN 0.570 nan 8.150 nan 0.000 0.442 39 K N 0.087 120.499 120.400 0.019 0.000 2.097 39 K HA 0.045 4.365 4.320 -0.001 0.000 0.206 39 K C 1.831 178.448 176.600 0.028 0.000 1.049 39 K CA 1.514 57.813 56.287 0.021 0.000 0.933 39 K CB -0.997 31.514 32.500 0.018 0.000 0.717 39 K HN 0.574 nan 8.250 nan 0.000 0.442 40 I N 0.489 121.079 120.570 0.034 0.000 2.179 40 I HA -0.234 3.935 4.170 -0.001 0.000 0.242 40 I C 2.347 178.491 176.117 0.046 0.000 1.088 40 I CA 1.094 62.420 61.300 0.044 0.000 1.357 40 I CB -0.145 37.888 38.000 0.055 0.000 1.051 40 I HN 0.135 nan 8.210 nan 0.000 0.409 41 V N 0.409 120.350 119.914 0.045 0.000 2.343 41 V HA -0.320 3.800 4.120 -0.001 0.000 0.247 41 V C 2.457 178.573 176.094 0.037 0.000 1.051 41 V CA 1.902 64.229 62.300 0.046 0.000 1.036 41 V CB -0.752 31.099 31.823 0.047 0.000 0.654 41 V HN 0.512 nan 8.190 nan 0.000 0.451 42 Q N -0.293 119.526 119.800 0.031 0.000 2.096 42 Q HA -0.210 4.130 4.340 -0.001 0.000 0.204 42 Q C 2.165 178.179 176.000 0.024 0.000 0.982 42 Q CA 1.843 57.661 55.803 0.025 0.000 0.850 42 Q CB -0.106 28.645 28.738 0.022 0.000 0.901 42 Q HN 0.620 nan 8.270 nan 0.000 0.422 43 L N 0.302 121.541 121.223 0.026 0.000 2.341 43 L HA 0.049 4.388 4.340 -0.001 0.000 0.214 43 L C 1.403 178.288 176.870 0.024 0.000 1.115 43 L CA -0.092 54.763 54.840 0.024 0.000 0.820 43 L CB -0.093 41.982 42.059 0.027 0.000 0.944 43 L HN 0.215 nan 8.230 nan 0.000 0.452 54 K N 2.432 122.842 120.400 0.017 0.000 2.201 54 K HA 0.487 4.807 4.320 -0.001 0.000 0.278 54 K C -0.477 176.147 176.600 0.040 0.000 1.027 54 K CA -0.790 55.513 56.287 0.027 0.000 0.909 54 K CB 1.619 34.133 32.500 0.023 0.000 1.062 54 K HN 0.723 nan 8.250 nan 0.000 0.465 55 Q N 1.815 121.644 119.800 0.049 0.000 2.288 55 Q HA 0.305 4.644 4.340 -0.001 0.000 0.258 55 Q C -0.234 175.812 176.000 0.077 0.000 0.957 55 Q CA -0.415 55.425 55.803 0.060 0.000 0.919 55 Q CB 1.321 30.098 28.738 0.064 0.000 1.185 55 Q HN 0.221 nan 8.270 nan 0.000 0.408 56 V N 2.522 122.483 119.914 0.078 0.000 2.735 56 V HA 0.617 4.737 4.120 -0.001 0.000 0.310 56 V C -0.584 175.566 176.094 0.094 0.000 1.061 56 V CA -0.824 61.530 62.300 0.091 0.000 0.913 56 V CB 2.441 34.314 31.823 0.083 0.000 1.005 56 V HN 0.521 nan 8.190 nan 0.000 0.428 57 V N 5.560 125.537 119.914 0.106 0.000 2.841 57 V HA 0.627 4.747 4.120 -0.001 0.000 0.310 57 V C -1.132 175.030 176.094 0.112 0.000 1.090 57 V CA -0.444 61.920 62.300 0.107 0.000 0.930 57 V CB 2.203 34.096 31.823 0.116 0.000 1.014 57 V HN 0.755 nan 8.190 nan 0.000 0.425 58 I N 6.903 127.532 120.570 0.099 0.000 2.362 58 I HA 0.485 4.655 4.170 -0.001 0.000 0.289 58 I C -0.661 175.521 176.117 0.108 0.000 0.994 58 I CA -0.430 60.925 61.300 0.092 0.000 1.158 58 I CB 1.507 39.542 38.000 0.059 0.000 1.315 58 I HN 0.351 nan 8.210 nan 0.000 0.451 59 L N 5.304 126.611 121.223 0.140 0.000 2.342 59 L HA 0.600 4.940 4.340 -0.001 0.000 0.271 59 L C 0.030 176.902 176.870 0.003 0.000 1.008 59 L CA -0.585 54.368 54.840 0.188 0.000 0.818 59 L CB 2.185 44.482 42.059 0.397 0.000 1.296 59 L HN 0.631 nan 8.230 nan 0.000 0.427 60 S N 0.228 115.922 115.700 -0.011 0.000 2.532 60 S HA 0.246 4.716 4.470 -0.001 0.000 0.301 60 S C 0.305 174.757 174.600 -0.247 0.000 1.083 60 S CA -0.651 57.412 58.200 -0.228 0.000 1.025 60 S CB 2.139 65.325 63.200 -0.025 0.000 1.056 60 S HN 0.765 nan 8.310 nan 0.000 0.494 61 Q N 0.640 120.083 119.800 -0.594 0.000 2.226 61 Q HA -0.149 4.190 4.340 -0.001 0.000 0.204 61 Q C 0.529 176.655 176.000 0.209 0.000 0.975 61 Q CA 1.764 57.387 55.803 -0.300 0.000 0.866 61 Q CB -0.205 28.204 28.738 -0.548 0.000 0.915 61 Q HN 0.827 nan 8.270 nan 0.000 0.440 62 D N -0.206 120.345 120.400 0.253 0.000 2.182 62 D HA -0.120 4.520 4.640 -0.001 0.000 0.201 62 D C 1.725 178.218 176.300 0.323 0.000 0.986 62 D CA 1.062 55.341 54.000 0.465 0.000 0.847 62 D CB -0.164 41.009 40.800 0.623 0.000 0.942 62 D HN 0.118 nan 8.370 nan 0.000 0.467 63 S N -0.285 115.573 115.700 0.263 0.000 2.469 63 S HA -0.098 4.371 4.470 -0.001 0.000 0.238 63 S C 0.847 175.308 174.600 -0.232 0.000 0.998 63 S CA 0.458 58.654 58.200 -0.005 0.000 0.957 63 S CB -0.152 62.964 63.200 -0.141 0.000 0.764 63 S HN 0.238 nan 8.310 nan 0.000 0.514 64 F N -0.199 119.802 119.950 0.085 0.000 2.708 64 F HA 0.405 4.932 4.527 -0.000 0.000 0.300 64 F C 0.210 176.017 175.800 0.012 0.000 1.118 64 F CA -1.504 56.542 58.000 0.077 0.000 1.307 64 F CB -0.571 38.512 39.000 0.138 0.000 0.986 64 F HN 0.014 nan 8.300 nan 0.000 0.522 65 Y N 1.360 121.587 120.300 -0.121 0.000 2.550 65 Y HA 0.145 4.695 4.550 -0.001 0.000 0.343 65 Y C 1.315 177.088 175.900 -0.212 0.000 1.245 65 Y CA -0.242 57.618 58.100 -0.400 0.000 1.462 65 Y CB 0.464 38.233 38.460 -1.153 0.000 1.340 65 Y HN 0.007 nan 8.280 nan 0.000 0.604 66 R N 0.958 121.519 120.500 0.100 0.000 2.641 66 R HA 0.242 4.582 4.340 -0.001 0.000 0.269 66 R C -0.943 175.431 176.300 0.123 0.000 1.074 66 R CA -0.597 55.573 56.100 0.115 0.000 1.133 66 R CB 0.406 30.782 30.300 0.128 0.000 1.029 66 R HN 0.347 nan 8.270 nan 0.000 0.488 67 V N 4.853 124.825 119.914 0.097 0.000 2.479 67 V HA 0.073 4.193 4.120 -0.001 0.000 0.281 67 V C 0.540 176.664 176.094 0.050 0.000 1.031 67 V CA 0.135 62.486 62.300 0.084 0.000 1.038 67 V CB 0.422 32.277 31.823 0.054 0.000 0.981 67 V HN 0.464 nan 8.190 nan 0.000 0.478 68 L N 4.960 126.198 121.223 0.025 0.000 2.357 68 L HA 0.468 4.808 4.340 -0.001 0.000 0.273 68 L C 1.040 177.872 176.870 -0.063 0.000 1.080 68 L CA -0.457 54.343 54.840 -0.066 0.000 0.803 68 L CB 1.671 43.621 42.059 -0.182 0.000 1.174 68 L HN 0.794 nan 8.230 nan 0.000 0.443 69 T N -1.708 112.800 114.554 -0.077 0.000 2.698 69 T HA 0.077 4.427 4.350 -0.001 0.000 0.295 69 T C 1.127 175.784 174.700 -0.072 0.000 1.007 69 T CA -0.477 61.591 62.100 -0.054 0.000 0.980 69 T CB 0.970 69.815 68.868 -0.040 0.000 1.036 69 T HN 0.528 nan 8.240 nan 0.000 0.526 70 S N 0.277 115.947 115.700 -0.050 0.000 2.406 70 S HA 0.046 4.516 4.470 -0.001 0.000 0.228 70 S C 2.652 177.217 174.600 -0.059 0.000 1.020 70 S CA 1.189 59.359 58.200 -0.050 0.000 0.965 70 S CB -0.864 62.317 63.200 -0.032 0.000 0.798 70 S HN 0.885 nan 8.310 nan 0.000 0.488 71 E N 1.483 121.651 120.200 -0.053 0.000 2.072 71 E HA -0.171 4.179 4.350 -0.001 0.000 0.191 71 E C 1.769 178.322 176.600 -0.078 0.000 0.985 71 E CA 1.321 57.694 56.400 -0.046 0.000 0.801 71 E CB -0.874 28.811 29.700 -0.025 0.000 0.750 71 E HN 0.729 nan 8.360 nan 0.000 0.452 72 Q N -0.655 119.065 119.800 -0.133 0.000 2.083 72 Q HA -0.057 4.282 4.340 -0.001 0.000 0.198 72 Q C 2.418 178.162 176.000 -0.427 0.000 0.969 72 Q CA 1.498 57.129 55.803 -0.287 0.000 0.838 72 Q CB -0.099 28.392 28.738 -0.411 0.000 0.900 72 Q HN 0.486 nan 8.270 nan 0.000 0.436 73 K N 0.755 120.981 120.400 -0.290 0.000 2.097 73 K HA -0.142 4.178 4.320 -0.001 0.000 0.206 73 K C 2.023 178.537 176.600 -0.142 0.000 1.049 73 K CA 1.059 57.219 56.287 -0.211 0.000 0.933 73 K CB -0.102 32.339 32.500 -0.099 0.000 0.717 73 K HN 0.179 nan 8.250 nan 0.000 0.442 74 A N 1.601 124.360 122.820 -0.102 0.000 1.902 74 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 74 A C 1.856 179.410 177.584 -0.049 0.000 1.181 74 A CA 1.444 53.451 52.037 -0.051 0.000 0.623 74 A CB -0.323 18.657 19.000 -0.033 0.000 0.818 74 A HN 0.177 nan 8.150 nan 0.000 0.443 75 K N -0.036 120.321 120.400 -0.071 0.000 2.026 75 K HA -0.098 4.222 4.320 -0.001 0.000 0.208 75 K C 2.287 178.858 176.600 -0.049 0.000 1.048 75 K CA 1.389 57.660 56.287 -0.026 0.000 0.929 75 K CB -0.920 31.599 32.500 0.032 0.000 0.713 75 K HN 0.448 nan 8.250 nan 0.000 0.439 76 A N 1.624 124.338 122.820 -0.177 0.000 1.940 76 A HA -0.136 4.184 4.320 -0.001 0.000 0.219 76 A C 2.283 179.783 177.584 -0.141 0.000 1.176 76 A CA 1.289 53.179 52.037 -0.245 0.000 0.631 76 A CB -0.694 17.942 19.000 -0.608 0.000 0.814 76 A HN 0.213 nan 8.150 nan 0.000 0.446 77 L N -1.405 119.793 121.223 -0.041 0.000 2.362 77 L HA -0.106 4.234 4.340 -0.001 0.000 0.219 77 L C 1.727 178.647 176.870 0.084 0.000 1.134 77 L CA 1.203 56.093 54.840 0.083 0.000 0.807 77 L CB -0.184 41.914 42.059 0.064 0.000 0.927 77 L HN 0.349 nan 8.230 nan 0.000 0.447 78 K N -0.411 120.027 120.400 0.064 0.000 2.399 78 K HA 0.215 4.535 4.320 -0.001 0.000 0.204 78 K C 0.940 177.609 176.600 0.115 0.000 1.023 78 K CA 0.421 56.757 56.287 0.081 0.000 1.127 78 K CB 0.787 33.327 32.500 0.066 0.000 0.856 78 K HN 0.215 nan 8.250 nan 0.000 0.514 79 G N 2.462 111.339 108.800 0.129 0.000 2.305 79 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.287 79 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.287 79 G C 0.218 175.248 174.900 0.217 0.000 1.036 79 G CA 0.331 45.541 45.100 0.183 0.000 0.887 79 G HN 0.471 nan 8.290 nan 0.000 0.505 80 Q N -1.614 118.267 119.800 0.135 0.000 2.172 80 Q HA 0.423 4.763 4.340 -0.001 0.000 0.217 80 Q C -0.063 175.858 176.000 -0.132 0.000 0.832 80 Q CA -0.351 55.562 55.803 0.184 0.000 1.010 80 Q CB 0.885 29.717 28.738 0.157 0.000 1.133 80 Q HN 0.499 nan 8.270 nan 0.000 0.489 81 F N 1.032 120.623 119.950 -0.599 0.000 2.508 81 F HA 0.401 4.928 4.527 0.000 0.000 0.325 81 F C -0.295 174.689 175.800 -1.360 0.000 1.090 81 F CA -1.216 56.221 58.000 -0.939 0.000 0.945 81 F CB 1.234 39.664 39.000 -0.949 0.000 1.156 81 F HN -0.173 nan 8.300 nan 0.000 0.463 82 N N 5.262 122.820 118.700 -1.903 0.000 2.555 82 N HA 0.089 4.829 4.740 -0.001 0.000 0.244 82 N C -0.144 174.859 175.510 -0.845 0.000 1.114 82 N CA 0.122 52.411 53.050 -1.267 0.000 0.963 82 N CB -0.170 37.859 38.487 -0.763 0.000 1.276 82 N HN 0.518 nan 8.380 nan 0.000 0.510 83 F N 0.255 120.080 119.950 -0.208 0.000 2.773 83 F HA 0.193 4.720 4.527 -0.000 0.000 0.304 83 F C 1.297 177.180 175.800 0.138 0.000 1.129 83 F CA 0.028 58.041 58.000 0.023 0.000 1.378 83 F CB 0.467 39.461 39.000 -0.010 0.000 1.095 83 F HN 0.347 nan 8.300 nan 0.000 0.565 84 D N -1.926 118.610 120.400 0.226 0.000 2.431 84 D HA -0.004 4.636 4.640 -0.001 0.000 0.213 84 D C 0.073 176.462 176.300 0.148 0.000 1.130 84 D CA 0.147 54.310 54.000 0.272 0.000 0.834 84 D CB 0.103 41.077 40.800 0.290 0.000 0.985 84 D HN 0.305 nan 8.370 nan 0.000 0.504 85 H N 0.644 119.655 119.070 -0.099 0.000 2.467 85 H HA 0.173 4.728 4.556 -0.001 0.000 0.331 85 H C -1.697 173.396 175.328 -0.391 0.000 1.120 85 H CA -1.508 54.294 56.048 -0.411 0.000 1.270 85 H CB 2.054 31.593 29.762 -0.370 0.000 1.466 85 H HN -0.302 nan 8.280 nan 0.000 0.504 86 P HA -0.225 nan 4.420 nan 0.000 0.218 86 P C 0.488 177.756 177.300 -0.053 0.000 1.152 86 P CA 1.574 64.309 63.100 -0.608 0.000 0.857 86 P CB 0.248 31.203 31.700 -1.241 0.000 0.787 87 D N -1.660 118.849 120.400 0.181 0.000 2.363 87 D HA 0.028 4.667 4.640 -0.001 0.000 0.226 87 D C 1.727 178.075 176.300 0.080 0.000 1.020 87 D CA 0.624 54.706 54.000 0.137 0.000 0.892 87 D CB -0.331 40.512 40.800 0.072 0.000 0.900 87 D HN 0.136 nan 8.370 nan 0.000 0.531 88 A N -0.018 122.833 122.820 0.052 0.000 2.066 88 A HA 0.002 4.322 4.320 -0.001 0.000 0.218 88 A C 0.710 178.239 177.584 -0.092 0.000 1.157 88 A CA 0.367 52.417 52.037 0.020 0.000 0.670 88 A CB -0.226 18.797 19.000 0.039 0.000 0.804 88 A HN 0.040 nan 8.150 nan 0.000 0.453 89 F N -0.526 119.414 119.950 -0.016 0.000 2.399 89 F HA 0.307 4.833 4.527 -0.001 0.000 0.328 89 F C 0.702 176.501 175.800 -0.001 0.000 1.084 89 F CA -1.018 56.918 58.000 -0.108 0.000 1.053 89 F CB 0.714 39.590 39.000 -0.207 0.000 1.209 89 F HN -0.030 nan 8.300 nan 0.000 0.502 90 D N 2.160 122.703 120.400 0.237 0.000 2.845 90 D HA 0.003 4.643 4.640 -0.001 0.000 0.235 90 D C 0.810 177.202 176.300 0.153 0.000 1.158 90 D CA 0.178 54.287 54.000 0.182 0.000 0.990 90 D CB -0.313 40.609 40.800 0.202 0.000 1.094 90 D HN 0.430 nan 8.370 nan 0.000 0.486 91 N N 1.081 119.849 118.700 0.113 0.000 2.184 91 N HA -0.254 4.486 4.740 -0.001 0.000 0.190 91 N C 1.712 177.221 175.510 -0.002 0.000 1.011 91 N CA 1.597 54.668 53.050 0.036 0.000 0.867 91 N CB -0.013 38.496 38.487 0.037 0.000 0.993 91 N HN 0.666 nan 8.380 nan 0.000 0.433 92 E N 1.384 121.601 120.200 0.027 0.000 2.072 92 E HA -0.066 4.283 4.350 -0.001 0.000 0.191 92 E C 2.043 178.651 176.600 0.013 0.000 0.985 92 E CA 0.963 57.369 56.400 0.011 0.000 0.801 92 E CB -0.779 28.937 29.700 0.027 0.000 0.750 92 E HN 0.211 nan 8.360 nan 0.000 0.452 93 L N 0.177 121.440 121.223 0.068 0.000 2.083 93 L HA 0.006 4.346 4.340 -0.001 0.000 0.209 93 L C 2.476 179.384 176.870 0.064 0.000 1.083 93 L CA 1.597 56.512 54.840 0.124 0.000 0.752 93 L CB -0.299 41.907 42.059 0.245 0.000 0.899 93 L HN 0.437 nan 8.230 nan 0.000 0.433 94 I N -1.188 119.333 120.570 -0.082 0.000 2.142 94 I HA -0.336 3.834 4.170 -0.001 0.000 0.240 94 I C 2.501 178.407 176.117 -0.350 0.000 1.078 94 I CA 1.436 62.463 61.300 -0.455 0.000 1.343 94 I CB -0.377 37.345 38.000 -0.464 0.000 1.046 94 I HN 0.285 nan 8.210 nan 0.000 0.405 95 L N 0.895 121.980 121.223 -0.230 0.000 2.042 95 L HA -0.281 4.059 4.340 -0.001 0.000 0.210 95 L C 2.681 179.450 176.870 -0.169 0.000 1.076 95 L CA 1.772 56.483 54.840 -0.215 0.000 0.749 95 L CB -0.347 41.623 42.059 -0.148 0.000 0.893 95 L HN 0.274 nan 8.230 nan 0.000 0.432 96 K N -1.063 119.276 120.400 -0.103 0.000 2.057 96 K HA -0.153 4.167 4.320 -0.001 0.000 0.206 96 K C 1.854 178.423 176.600 -0.052 0.000 1.050 96 K CA 1.831 58.081 56.287 -0.060 0.000 0.935 96 K CB -0.001 32.489 32.500 -0.016 0.000 0.715 96 K HN 0.257 nan 8.250 nan 0.000 0.439 97 T N 1.742 116.275 114.554 -0.035 0.000 2.746 97 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 97 T C 1.638 176.301 174.700 -0.062 0.000 1.039 97 T CA 0.964 63.071 62.100 0.011 0.000 1.142 97 T CB -0.098 68.865 68.868 0.158 0.000 0.866 97 T HN 0.070 nan 8.240 nan 0.000 0.444 98 L N 0.739 121.852 121.223 -0.184 0.000 2.156 98 L HA 0.105 4.445 4.340 -0.001 0.000 0.208 98 L C 2.326 179.097 176.870 -0.164 0.000 1.095 98 L CA 1.465 56.170 54.840 -0.226 0.000 0.770 98 L CB -0.494 41.314 42.059 -0.419 0.000 0.914 98 L HN -0.029 nan 8.230 nan 0.000 0.439 99 K N -0.011 120.301 120.400 -0.147 0.000 2.057 99 K HA -0.138 4.182 4.320 -0.001 0.000 0.206 99 K C 2.013 178.572 176.600 -0.068 0.000 1.050 99 K CA 1.256 57.475 56.287 -0.113 0.000 0.935 99 K CB 0.030 32.469 32.500 -0.102 0.000 0.715 99 K HN 0.395 nan 8.250 nan 0.000 0.439 100 E N 0.112 120.284 120.200 -0.047 0.000 2.110 100 E HA -0.103 4.247 4.350 -0.001 0.000 0.193 100 E C 2.073 178.668 176.600 -0.009 0.000 0.988 100 E CA 0.902 57.290 56.400 -0.020 0.000 0.804 100 E CB -0.038 29.659 29.700 -0.006 0.000 0.745 100 E HN 0.240 nan 8.360 nan 0.000 0.458 101 I N 0.462 121.026 120.570 -0.011 0.000 2.252 101 I HA -0.248 3.922 4.170 -0.001 0.000 0.245 101 I C 2.353 178.473 176.117 0.006 0.000 1.102 101 I CA 1.004 62.310 61.300 0.010 0.000 1.385 101 I CB -0.243 37.768 38.000 0.017 0.000 1.064 101 I HN 0.085 nan 8.210 nan 0.000 0.414 102 T N 0.182 114.722 114.554 -0.023 0.000 2.803 102 T HA -0.199 4.151 4.350 -0.001 0.000 0.269 102 T C 1.518 176.213 174.700 -0.009 0.000 1.052 102 T CA 1.355 63.440 62.100 -0.025 0.000 1.136 102 T CB -0.240 68.589 68.868 -0.065 0.000 0.864 102 T HN 0.401 nan 8.240 nan 0.000 0.467 103 E N -0.423 119.772 120.200 -0.009 0.000 2.489 103 E HA 0.258 4.608 4.350 -0.001 0.000 0.193 103 E C 1.450 178.059 176.600 0.015 0.000 1.057 103 E CA 0.220 56.620 56.400 -0.000 0.000 0.866 103 E CB 0.139 29.835 29.700 -0.006 0.000 0.916 103 E HN 0.479 nan 8.360 nan 0.000 0.500 104 G N 1.831 110.646 108.800 0.024 0.000 2.157 104 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.248 104 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.248 104 G C 0.012 174.937 174.900 0.043 0.000 0.979 104 G CA 0.035 45.158 45.100 0.038 0.000 0.650 104 G HN 0.162 nan 8.290 nan 0.000 0.529 105 K N 0.874 121.294 120.400 0.033 0.000 2.174 105 K HA 0.507 4.826 4.320 -0.001 0.000 0.275 105 K C 0.688 177.311 176.600 0.037 0.000 1.015 105 K CA 0.167 56.475 56.287 0.034 0.000 0.933 105 K CB 1.276 33.788 32.500 0.021 0.000 1.025 105 K HN 0.200 nan 8.250 nan 0.000 0.463 106 T N 0.530 115.109 114.554 0.043 0.000 2.907 106 T HA 0.324 4.673 4.350 -0.001 0.000 0.298 106 T C -0.036 174.646 174.700 -0.029 0.000 1.017 106 T CA -0.756 61.350 62.100 0.010 0.000 1.118 106 T CB 0.391 69.275 68.868 0.027 0.000 0.948 106 T HN 0.402 nan 8.240 nan 0.000 0.531 107 V N 1.974 121.855 119.914 -0.055 0.000 3.126 107 V HA 0.789 4.909 4.120 -0.001 0.000 0.314 107 V C -0.932 175.126 176.094 -0.060 0.000 1.138 107 V CA -1.211 61.070 62.300 -0.031 0.000 1.034 107 V CB 1.843 33.679 31.823 0.022 0.000 1.075 107 V HN 0.803 nan 8.190 nan 0.000 0.442 108 Q N 0.786 120.570 119.800 -0.027 0.000 2.274 108 Q HA 0.761 5.101 4.340 -0.001 0.000 0.260 108 Q C -1.115 174.879 176.000 -0.010 0.000 0.974 108 Q CA -0.294 55.486 55.803 -0.038 0.000 0.876 108 Q CB 1.684 30.403 28.738 -0.031 0.000 1.297 108 Q HN 0.811 nan 8.270 nan 0.000 0.446 109 I N 4.840 125.385 120.570 -0.041 0.000 2.533 109 I HA 0.430 4.600 4.170 -0.001 0.000 0.290 109 I C -2.241 173.770 176.117 -0.178 0.000 1.056 109 I CA -2.386 58.860 61.300 -0.090 0.000 1.057 109 I CB 2.439 40.432 38.000 -0.013 0.000 1.240 109 I HN 0.518 nan 8.210 nan 0.000 0.423 110 P HA 0.105 nan 4.420 nan 0.000 0.272 110 P C -0.876 176.298 177.300 -0.210 0.000 1.230 110 P CA -0.135 62.809 63.100 -0.260 0.000 0.788 110 P CB 1.381 32.888 31.700 -0.322 0.000 0.949 111 V N 3.213 123.060 119.914 -0.111 0.000 2.409 111 V HA 0.212 4.331 4.120 -0.001 0.000 0.291 111 V C -0.415 175.658 176.094 -0.035 0.000 1.020 111 V CA -0.564 61.695 62.300 -0.067 0.000 0.848 111 V CB 0.853 32.640 31.823 -0.060 0.000 0.990 111 V HN 0.468 nan 8.190 nan 0.000 0.430 112 Y N 3.740 123.905 120.300 -0.223 0.000 2.334 112 Y HA 0.477 5.027 4.550 -0.000 0.000 0.328 112 Y C 0.085 175.717 175.900 -0.448 0.000 1.130 112 Y CA -0.990 56.907 58.100 -0.339 0.000 1.163 112 Y CB 1.495 39.706 38.460 -0.415 0.000 1.207 112 Y HN 0.668 nan 8.280 nan 0.000 0.471 113 D N 5.083 124.905 120.400 -0.965 0.000 2.414 113 D HA 0.095 4.734 4.640 -0.001 0.000 0.232 113 D C -0.061 175.612 176.300 -1.045 0.000 1.070 113 D CA -0.219 53.327 54.000 -0.757 0.000 0.839 113 D CB 0.574 41.096 40.800 -0.464 0.000 1.079 113 D HN 0.566 nan 8.370 nan 0.000 0.521 114 F N 2.207 121.821 119.950 -0.559 0.000 2.502 114 F HA -0.090 4.436 4.527 -0.001 0.000 0.298 114 F C 2.274 177.701 175.800 -0.621 0.000 1.111 114 F CA 0.252 57.917 58.000 -0.558 0.000 1.445 114 F CB 0.046 38.869 39.000 -0.295 0.000 1.081 114 F HN 0.315 nan 8.300 nan 0.000 0.558 115 V N -2.124 117.596 119.914 -0.323 0.000 2.951 115 V HA -0.103 4.017 4.120 -0.001 0.000 0.255 115 V C 1.676 177.539 176.094 -0.385 0.000 1.088 115 V CA 1.645 63.763 62.300 -0.303 0.000 1.109 115 V CB -0.279 31.439 31.823 -0.174 0.000 0.724 115 V HN 0.218 nan 8.190 nan 0.000 0.471 116 S N -2.204 113.232 115.700 -0.439 0.000 2.603 116 S HA 0.191 4.660 4.470 -0.001 0.000 0.232 116 S C 0.374 174.804 174.600 -0.284 0.000 1.016 116 S CA -0.322 57.693 58.200 -0.308 0.000 0.976 116 S CB 0.070 63.138 63.200 -0.220 0.000 0.921 116 S HN 0.667 nan 8.310 nan 0.000 0.516 117 H N 1.725 120.550 119.070 -0.409 0.000 2.770 117 H HA -0.128 4.428 4.556 -0.000 0.000 0.309 117 H C -0.296 174.828 175.328 -0.340 0.000 1.206 117 H CA 1.038 56.832 56.048 -0.422 0.000 1.147 117 H CB -2.310 27.373 29.762 -0.133 0.000 1.422 117 H HN 0.533 nan 8.280 nan 0.000 0.420 118 S N -0.794 114.607 115.700 -0.498 0.000 2.540 118 S HA 0.524 4.993 4.470 -0.001 0.000 0.275 118 S C -0.083 174.383 174.600 -0.223 0.000 1.123 118 S CA -1.244 56.831 58.200 -0.209 0.000 0.907 118 S CB 3.322 66.439 63.200 -0.138 0.000 1.081 118 S HN 0.431 nan 8.310 nan 0.000 0.476 119 R N 1.711 122.234 120.500 0.038 0.000 2.370 119 R HA 0.217 4.556 4.340 -0.001 0.000 0.309 119 R C -0.226 176.052 176.300 -0.036 0.000 1.059 119 R CA -0.136 56.003 56.100 0.065 0.000 0.981 119 R CB 0.329 30.685 30.300 0.093 0.000 0.972 119 R HN 0.629 nan 8.270 nan 0.000 0.437 120 K N 2.721 123.080 120.400 -0.068 0.000 2.219 120 K HA 0.014 4.333 4.320 -0.001 0.000 0.258 120 K C 1.371 177.941 176.600 -0.049 0.000 1.008 120 K CA 0.535 56.778 56.287 -0.073 0.000 0.928 120 K CB 0.791 33.240 32.500 -0.085 0.000 0.983 120 K HN 0.771 nan 8.250 nan 0.000 0.484 121 E N 2.072 122.246 120.200 -0.044 0.000 2.152 121 E HA -0.123 4.227 4.350 -0.001 0.000 0.192 121 E C 0.546 177.126 176.600 -0.033 0.000 0.983 121 E CA 1.178 57.558 56.400 -0.033 0.000 0.818 121 E CB -0.676 29.006 29.700 -0.029 0.000 0.758 121 E HN 0.733 nan 8.360 nan 0.000 0.467 122 E N 0.055 120.233 120.200 -0.037 0.000 2.398 122 E HA 0.334 4.684 4.350 -0.001 0.000 0.263 122 E C -0.354 176.222 176.600 -0.040 0.000 1.046 122 E CA 0.017 56.397 56.400 -0.034 0.000 0.908 122 E CB 0.937 30.618 29.700 -0.032 0.000 0.963 122 E HN 0.087 nan 8.360 nan 0.000 0.431 123 T N 1.402 115.934 114.554 -0.037 0.000 2.916 123 T HA 0.459 4.809 4.350 -0.001 0.000 0.292 123 T C -0.907 173.768 174.700 -0.042 0.000 1.064 123 T CA -0.749 61.323 62.100 -0.047 0.000 1.011 123 T CB 1.740 70.581 68.868 -0.045 0.000 1.152 123 T HN 0.360 nan 8.240 nan 0.000 0.510 124 V N 1.923 121.808 119.914 -0.049 0.000 2.487 124 V HA 0.409 4.529 4.120 -0.001 0.000 0.298 124 V C 0.090 176.144 176.094 -0.068 0.000 1.028 124 V CA -0.774 61.502 62.300 -0.041 0.000 0.860 124 V CB 1.961 33.770 31.823 -0.023 0.000 0.991 124 V HN 1.019 nan 8.190 nan 0.000 0.427 125 T N 4.505 118.996 114.554 -0.104 0.000 2.869 125 T HA 0.451 4.800 4.350 -0.001 0.000 0.295 125 T C -0.184 174.346 174.700 -0.284 0.000 0.987 125 T CA -0.153 61.804 62.100 -0.238 0.000 1.109 125 T CB 1.155 69.808 68.868 -0.358 0.000 0.932 125 T HN 0.383 nan 8.240 nan 0.000 0.518 126 V N 4.667 124.403 119.914 -0.298 0.000 2.357 126 V HA 0.301 4.421 4.120 -0.001 0.000 0.281 126 V C -0.817 175.162 176.094 -0.192 0.000 1.015 126 V CA -1.060 61.141 62.300 -0.164 0.000 0.827 126 V CB 0.020 31.836 31.823 -0.011 0.000 1.018 126 V HN 0.786 nan 8.190 nan 0.000 0.432 127 Y N 4.288 124.618 120.300 0.050 0.000 2.299 127 Y HA 0.375 4.925 4.550 -0.000 0.000 0.335 127 Y C -1.345 174.585 175.900 0.050 0.000 1.287 127 Y CA -2.013 56.114 58.100 0.044 0.000 1.424 127 Y CB -0.166 38.316 38.460 0.037 0.000 1.326 127 Y HN 0.429 nan 8.280 nan 0.000 0.567 128 P HA 0.172 nan 4.420 nan 0.000 0.271 128 P C -1.125 176.253 177.300 0.130 0.000 1.212 128 P CA 0.507 63.688 63.100 0.137 0.000 0.788 128 P CB 0.420 32.190 31.700 0.116 0.000 0.865 129 A N 0.724 123.608 122.820 0.107 0.000 2.601 129 A HA 0.376 4.696 4.320 -0.001 0.000 0.291 129 A C 0.096 177.741 177.584 0.101 0.000 1.075 129 A CA -0.510 51.590 52.037 0.104 0.000 0.671 129 A CB 0.667 19.735 19.000 0.113 0.000 1.277 129 A HN 0.425 nan 8.150 nan 0.000 0.417 130 D N -0.595 119.865 120.400 0.099 0.000 2.240 130 D HA 0.177 4.817 4.640 -0.001 0.000 0.206 130 D C 0.143 176.539 176.300 0.159 0.000 0.963 130 D CA 1.466 55.530 54.000 0.107 0.000 0.863 130 D CB 0.598 41.444 40.800 0.075 0.000 0.973 130 D HN 0.213 nan 8.370 nan 0.000 0.501 131 V N 1.236 121.246 119.914 0.159 0.000 2.638 131 V HA 0.342 4.461 4.120 -0.001 0.000 0.306 131 V C -0.426 175.773 176.094 0.174 0.000 1.052 131 V CA -0.750 61.678 62.300 0.214 0.000 0.885 131 V CB 2.927 34.873 31.823 0.204 0.000 0.999 131 V HN -0.264 nan 8.190 nan 0.000 0.424 132 V N 6.036 126.056 119.914 0.177 0.000 2.483 132 V HA 0.516 4.636 4.120 -0.001 0.000 0.297 132 V C -0.501 175.689 176.094 0.159 0.000 1.027 132 V CA -0.499 61.895 62.300 0.158 0.000 0.855 132 V CB 1.827 33.739 31.823 0.148 0.000 0.995 132 V HN 0.649 nan 8.190 nan 0.000 0.424 133 L N 5.107 126.420 121.223 0.150 0.000 2.282 133 L HA 0.582 4.922 4.340 -0.001 0.000 0.288 133 L C -0.960 176.009 176.870 0.166 0.000 1.033 133 L CA -0.285 54.626 54.840 0.119 0.000 0.807 133 L CB 1.440 43.547 42.059 0.079 0.000 1.209 133 L HN 0.569 nan 8.230 nan 0.000 0.423 134 F N 3.467 123.382 119.950 -0.058 0.000 2.445 134 F HA 0.416 4.943 4.527 -0.001 0.000 0.348 134 F C -0.271 175.443 175.800 -0.143 0.000 1.125 134 F CA -0.613 57.354 58.000 -0.055 0.000 0.983 134 F CB 1.258 40.270 39.000 0.021 0.000 1.198 134 F HN 0.497 nan 8.300 nan 0.000 0.436 135 E N 4.184 124.066 120.200 -0.530 0.000 2.222 135 E HA 0.862 5.212 4.350 -0.001 0.000 0.267 135 E C -0.712 175.571 176.600 -0.529 0.000 0.884 135 E CA -0.946 55.195 56.400 -0.432 0.000 0.764 135 E CB 1.863 31.416 29.700 -0.245 0.000 1.169 135 E HN 0.812 nan 8.360 nan 0.000 0.413 136 G N 1.605 110.146 108.800 -0.433 0.000 2.579 136 G HA2 0.303 4.263 3.960 -0.001 0.000 0.292 136 G HA3 0.303 4.263 3.960 -0.001 0.000 0.292 136 G C 0.375 175.102 174.900 -0.288 0.000 1.484 136 G CA -0.490 44.401 45.100 -0.349 0.000 0.813 136 G HN 0.823 nan 8.290 nan 0.000 0.515 137 I N -1.652 118.838 120.570 -0.134 0.000 2.530 137 I HA 0.147 4.317 4.170 -0.001 0.000 0.257 137 I C 0.701 176.771 176.117 -0.077 0.000 1.179 137 I CA 1.258 62.532 61.300 -0.043 0.000 1.440 137 I CB -0.138 37.958 38.000 0.160 0.000 1.087 137 I HN 0.187 nan 8.210 nan 0.000 0.440 138 L N 0.925 122.017 121.223 -0.218 0.000 3.291 138 L HA 0.452 4.792 4.340 -0.001 0.000 0.307 138 L C 1.791 178.580 176.870 -0.134 0.000 1.303 138 L CA -0.145 54.609 54.840 -0.144 0.000 0.949 138 L CB 0.792 42.746 42.059 -0.175 0.000 1.375 138 L HN 0.111 nan 8.230 nan 0.000 0.596 139 A N -0.169 122.540 122.820 -0.184 0.000 2.067 139 A HA -0.047 4.273 4.320 -0.001 0.000 0.219 139 A C 1.459 179.313 177.584 0.450 0.000 1.158 139 A CA 1.351 53.447 52.037 0.099 0.000 0.661 139 A CB -0.243 18.770 19.000 0.022 0.000 0.801 139 A HN 0.390 nan 8.150 nan 0.000 0.452 140 F N -2.922 117.149 119.950 0.202 0.000 2.695 140 F HA 0.218 4.745 4.527 -0.001 0.000 0.303 140 F C 1.520 177.330 175.800 0.016 0.000 1.091 140 F CA -1.304 56.784 58.000 0.147 0.000 1.300 140 F CB -1.274 37.847 39.000 0.201 0.000 1.071 140 F HN 0.359 nan 8.300 nan 0.000 0.578 141 Y N 1.436 121.824 120.300 0.147 0.000 2.036 141 Y HA -0.185 4.365 4.550 -0.001 0.000 0.273 141 Y C 1.788 177.678 175.900 -0.017 0.000 1.135 141 Y CA 1.627 59.766 58.100 0.066 0.000 1.106 141 Y CB -0.566 37.909 38.460 0.026 0.000 0.976 141 Y HN -0.049 nan 8.280 nan 0.000 0.483 142 S N 1.032 116.812 115.700 0.134 0.000 2.498 142 S HA -0.061 4.409 4.470 -0.001 0.000 0.281 142 S C 1.023 175.545 174.600 -0.130 0.000 1.265 142 S CA -0.026 58.174 58.200 0.000 0.000 1.071 142 S CB 0.839 64.055 63.200 0.027 0.000 0.894 142 S HN 0.627 nan 8.310 nan 0.000 0.491 143 Q N 3.586 123.274 119.800 -0.186 0.000 2.170 143 Q HA -0.117 4.222 4.340 -0.001 0.000 0.203 143 Q C 2.122 178.000 176.000 -0.203 0.000 0.976 143 Q CA 1.887 57.554 55.803 -0.226 0.000 0.858 143 Q CB -0.530 28.091 28.738 -0.194 0.000 0.907 143 Q HN 0.991 nan 8.270 nan 0.000 0.433 144 E N 0.022 120.121 120.200 -0.169 0.000 2.023 144 E HA -0.159 4.190 4.350 -0.001 0.000 0.196 144 E C 1.936 178.374 176.600 -0.270 0.000 1.003 144 E CA 1.712 58.001 56.400 -0.184 0.000 0.809 144 E CB -1.181 28.433 29.700 -0.144 0.000 0.755 144 E HN 0.306 nan 8.360 nan 0.000 0.449 145 V N 0.953 120.698 119.914 -0.283 0.000 2.295 145 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 145 V C 2.701 178.398 176.094 -0.661 0.000 1.049 145 V CA 2.193 64.227 62.300 -0.444 0.000 1.024 145 V CB -0.596 31.051 31.823 -0.293 0.000 0.648 145 V HN 0.570 nan 8.190 nan 0.000 0.447 146 R N 0.167 120.457 120.500 -0.349 0.000 2.103 146 R HA -0.214 4.126 4.340 -0.001 0.000 0.242 146 R C 1.867 177.967 176.300 -0.333 0.000 1.142 146 R CA 2.097 58.055 56.100 -0.236 0.000 0.960 146 R CB -0.388 29.765 30.300 -0.245 0.000 0.858 146 R HN 0.517 nan 8.270 nan 0.000 0.439 147 D N 0.285 120.488 120.400 -0.328 0.000 2.371 147 D HA -0.092 4.548 4.640 -0.001 0.000 0.221 147 D C 1.334 177.448 176.300 -0.309 0.000 0.986 147 D CA 0.446 54.292 54.000 -0.258 0.000 0.899 147 D CB 0.200 40.882 40.800 -0.197 0.000 0.902 147 D HN 0.178 nan 8.370 nan 0.000 0.530 148 L N -0.076 120.832 121.223 -0.525 0.000 2.492 148 L HA 0.077 4.416 4.340 -0.001 0.000 0.223 148 L C 0.022 176.628 176.870 -0.441 0.000 1.132 148 L CA 0.488 55.017 54.840 -0.520 0.000 0.850 148 L CB -0.282 41.381 42.059 -0.660 0.000 0.966 148 L HN -0.177 nan 8.230 nan 0.000 0.454 149 F N -0.885 118.961 119.950 -0.173 0.000 2.404 149 F HA 0.305 4.831 4.527 -0.001 0.000 0.345 149 F C 1.578 177.237 175.800 -0.235 0.000 1.110 149 F CA -0.649 57.234 58.000 -0.195 0.000 1.130 149 F CB 0.550 39.463 39.000 -0.146 0.000 1.129 149 F HN -0.066 nan 8.300 nan 0.000 0.500 150 Q N 2.309 122.008 119.800 -0.168 0.000 2.425 150 Q HA 0.169 4.509 4.340 -0.001 0.000 0.204 150 Q C -0.037 175.865 176.000 -0.163 0.000 0.933 150 Q CA 0.492 56.143 55.803 -0.254 0.000 0.939 150 Q CB 0.645 29.045 28.738 -0.563 0.000 1.044 150 Q HN 0.713 nan 8.270 nan 0.000 0.513 151 M N 0.315 119.828 119.600 -0.145 0.000 2.365 151 M HA 0.323 4.802 4.480 -0.001 0.000 0.288 151 M C -2.135 174.119 176.300 -0.077 0.000 1.152 151 M CA -0.416 54.854 55.300 -0.050 0.000 0.948 151 M CB 1.999 34.633 32.600 0.057 0.000 1.729 151 M HN -0.296 nan 8.290 nan 0.000 0.487 152 K N 5.292 125.631 120.400 -0.101 0.000 2.426 152 K HA 0.697 5.017 4.320 -0.001 0.000 0.254 152 K C -1.674 174.955 176.600 0.049 0.000 0.936 152 K CA -0.632 55.549 56.287 -0.177 0.000 0.801 152 K CB 2.341 34.442 32.500 -0.664 0.000 1.139 152 K HN 0.636 nan 8.250 nan 0.000 0.424 153 L N 3.022 124.406 121.223 0.268 0.000 2.346 153 L HA 0.584 4.924 4.340 -0.001 0.000 0.274 153 L C -0.908 176.211 176.870 0.415 0.000 1.007 153 L CA -1.045 53.955 54.840 0.266 0.000 0.818 153 L CB 1.098 43.239 42.059 0.137 0.000 1.284 153 L HN 0.512 nan 8.230 nan 0.000 0.424 154 F N 2.549 122.631 119.950 0.219 0.000 2.493 154 F HA 0.564 5.091 4.527 -0.000 0.000 0.329 154 F C -0.504 175.357 175.800 0.102 0.000 1.126 154 F CA -0.690 57.418 58.000 0.179 0.000 0.937 154 F CB 1.644 40.782 39.000 0.230 0.000 1.146 154 F HN 0.032 nan 8.300 nan 0.000 0.442 155 V N 5.215 124.984 119.914 -0.242 0.000 2.406 155 V HA 0.231 4.350 4.120 -0.001 0.000 0.272 155 V C -0.594 175.508 176.094 0.014 0.000 1.043 155 V CA -0.474 61.780 62.300 -0.076 0.000 0.915 155 V CB 1.095 32.834 31.823 -0.140 0.000 0.988 155 V HN 0.553 nan 8.190 nan 0.000 0.466 156 D N 3.258 123.782 120.400 0.208 0.000 2.427 156 D HA 0.461 5.101 4.640 -0.001 0.000 0.226 156 D C -0.229 176.156 176.300 0.142 0.000 1.076 156 D CA 0.091 54.258 54.000 0.278 0.000 0.849 156 D CB 1.680 42.661 40.800 0.302 0.000 1.052 156 D HN 0.555 nan 8.370 nan 0.000 0.515 157 T N 1.830 116.446 114.554 0.103 0.000 2.908 157 T HA 0.224 4.574 4.350 -0.001 0.000 0.290 157 T C -0.445 174.276 174.700 0.036 0.000 1.034 157 T CA -0.821 61.307 62.100 0.046 0.000 1.010 157 T CB 1.627 70.496 68.868 0.003 0.000 1.068 157 T HN 0.128 nan 8.240 nan 0.000 0.481 158 D N 1.359 121.772 120.400 0.023 0.000 2.488 158 D HA 0.210 4.850 4.640 -0.001 0.000 0.238 158 D C 1.201 177.492 176.300 -0.014 0.000 1.138 158 D CA 0.029 54.039 54.000 0.016 0.000 0.873 158 D CB 0.926 41.732 40.800 0.011 0.000 1.183 158 D HN 0.603 nan 8.370 nan 0.000 0.458 159 A N 3.401 126.214 122.820 -0.011 0.000 1.908 159 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 159 A C 1.619 179.178 177.584 -0.041 0.000 1.181 159 A CA 1.891 53.910 52.037 -0.031 0.000 0.627 159 A CB -0.319 18.688 19.000 0.012 0.000 0.818 159 A HN 0.674 nan 8.150 nan 0.000 0.445 160 D N -1.117 119.264 120.400 -0.032 0.000 2.219 160 D HA -0.088 4.552 4.640 -0.001 0.000 0.205 160 D C 1.574 177.832 176.300 -0.071 0.000 0.970 160 D CA 1.696 55.662 54.000 -0.055 0.000 0.851 160 D CB -1.252 39.528 40.800 -0.033 0.000 0.943 160 D HN 0.319 nan 8.370 nan 0.000 0.488 161 T N 0.320 114.843 114.554 -0.053 0.000 2.812 161 T HA -0.026 4.323 4.350 -0.001 0.000 0.264 161 T C 2.014 176.672 174.700 -0.071 0.000 1.042 161 T CA 0.949 63.018 62.100 -0.052 0.000 1.140 161 T CB -0.010 68.839 68.868 -0.032 0.000 0.870 161 T HN 0.134 nan 8.240 nan 0.000 0.445 162 R N 0.463 120.915 120.500 -0.079 0.000 2.073 162 R HA 0.105 4.445 4.340 -0.001 0.000 0.234 162 R C 2.461 178.679 176.300 -0.137 0.000 1.134 162 R CA 0.928 56.974 56.100 -0.091 0.000 0.952 162 R CB -0.497 29.748 30.300 -0.092 0.000 0.850 162 R HN 0.272 nan 8.270 nan 0.000 0.433 163 L N 0.160 121.253 121.223 -0.216 0.000 2.017 163 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 163 L C 2.353 179.079 176.870 -0.241 0.000 1.073 163 L CA 1.581 56.190 54.840 -0.386 0.000 0.745 163 L CB -0.442 41.305 42.059 -0.519 0.000 0.894 163 L HN 0.267 nan 8.230 nan 0.000 0.432 164 S N -0.264 115.338 115.700 -0.162 0.000 2.365 164 S HA -0.258 4.212 4.470 -0.001 0.000 0.225 164 S C 2.014 176.554 174.600 -0.099 0.000 1.039 164 S CA 1.560 59.691 58.200 -0.113 0.000 1.033 164 S CB -0.137 63.014 63.200 -0.081 0.000 0.887 164 S HN 0.429 nan 8.310 nan 0.000 0.447 165 R N 0.241 120.685 120.500 -0.092 0.000 2.073 165 R HA -0.073 4.267 4.340 -0.001 0.000 0.234 165 R C 2.609 178.858 176.300 -0.085 0.000 1.134 165 R CA 1.598 57.652 56.100 -0.078 0.000 0.952 165 R CB -0.491 29.768 30.300 -0.069 0.000 0.850 165 R HN 0.315 nan 8.270 nan 0.000 0.433 166 R N 1.258 121.699 120.500 -0.099 0.000 2.113 166 R HA -0.153 4.187 4.340 -0.001 0.000 0.244 166 R C 2.021 178.271 176.300 -0.083 0.000 1.142 166 R CA 1.828 57.876 56.100 -0.087 0.000 0.953 166 R CB -0.940 29.305 30.300 -0.091 0.000 0.860 166 R HN 0.064 nan 8.270 nan 0.000 0.438 167 V N 0.639 120.493 119.914 -0.100 0.000 2.295 167 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 167 V C 2.376 178.435 176.094 -0.059 0.000 1.049 167 V CA 2.055 64.309 62.300 -0.076 0.000 1.024 167 V CB -0.449 31.322 31.823 -0.086 0.000 0.648 167 V HN 0.326 nan 8.190 nan 0.000 0.447 168 L N -0.528 120.658 121.223 -0.062 0.000 2.109 168 L HA -0.115 4.225 4.340 -0.001 0.000 0.207 168 L C 2.726 179.563 176.870 -0.055 0.000 1.086 168 L CA 1.563 56.372 54.840 -0.052 0.000 0.760 168 L CB -0.589 41.440 42.059 -0.049 0.000 0.910 168 L HN 0.266 nan 8.230 nan 0.000 0.437 169 R N 0.279 120.739 120.500 -0.066 0.000 2.073 169 R HA -0.157 4.183 4.340 -0.001 0.000 0.229 169 R C 1.709 177.957 176.300 -0.088 0.000 1.120 169 R CA 1.689 57.742 56.100 -0.079 0.000 0.967 169 R CB -0.064 30.179 30.300 -0.096 0.000 0.862 169 R HN 0.265 nan 8.270 nan 0.000 0.436 170 D N 0.579 120.930 120.400 -0.081 0.000 2.117 170 D HA -0.110 4.530 4.640 -0.001 0.000 0.198 170 D C 1.925 178.194 176.300 -0.052 0.000 0.982 170 D CA 1.171 55.127 54.000 -0.074 0.000 0.828 170 D CB -0.082 40.692 40.800 -0.043 0.000 0.967 170 D HN 0.279 nan 8.370 nan 0.000 0.464 171 I N 0.109 120.655 120.570 -0.041 0.000 2.202 171 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 171 I C 2.437 178.533 176.117 -0.035 0.000 1.091 171 I CA 0.933 62.215 61.300 -0.031 0.000 1.368 171 I CB -0.164 37.820 38.000 -0.026 0.000 1.058 171 I HN -0.015 nan 8.210 nan 0.000 0.410 172 S N 0.587 116.263 115.700 -0.040 0.000 2.345 172 S HA -0.151 4.319 4.470 -0.001 0.000 0.219 172 S C 1.785 176.361 174.600 -0.040 0.000 1.031 172 S CA 1.385 59.562 58.200 -0.038 0.000 0.984 172 S CB -0.110 63.067 63.200 -0.037 0.000 0.874 172 S HN 0.453 nan 8.310 nan 0.000 0.451 173 E N -0.312 119.856 120.200 -0.052 0.000 2.415 173 E HA 0.190 4.540 4.350 -0.001 0.000 0.197 173 E C 1.383 177.952 176.600 -0.051 0.000 1.007 173 E CA 0.057 56.427 56.400 -0.050 0.000 0.890 173 E CB 0.304 29.969 29.700 -0.058 0.000 0.891 173 E HN 0.417 nan 8.360 nan 0.000 0.496 174 R N 0.251 120.711 120.500 -0.068 0.000 2.577 174 R HA 0.185 4.525 4.340 -0.001 0.000 0.344 174 R C 0.306 176.564 176.300 -0.070 0.000 1.037 174 R CA 0.184 56.242 56.100 -0.069 0.000 1.102 174 R CB 1.190 31.427 30.300 -0.104 0.000 1.313 174 R HN 0.058 nan 8.270 nan 0.000 0.561 175 G N 2.814 111.582 108.800 -0.053 0.000 2.334 175 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.279 175 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.279 175 G C -0.289 174.593 174.900 -0.029 0.000 0.918 175 G CA 0.460 45.535 45.100 -0.042 0.000 1.314 175 G HN 0.270 nan 8.290 nan 0.000 0.463 176 R N 0.093 120.583 120.500 -0.015 0.000 2.867 176 R HA 0.508 4.848 4.340 -0.001 0.000 0.268 176 R C -1.011 175.298 176.300 0.013 0.000 1.014 176 R CA -1.097 55.010 56.100 0.011 0.000 0.946 176 R CB 1.550 31.866 30.300 0.027 0.000 1.208 176 R HN 0.245 nan 8.270 nan 0.000 0.477 177 D N 1.526 121.944 120.400 0.029 0.000 2.168 177 D HA 0.073 4.713 4.640 -0.001 0.000 0.246 177 D C 1.122 177.439 176.300 0.029 0.000 1.050 177 D CA -0.523 53.492 54.000 0.024 0.000 0.857 177 D CB 2.245 43.062 40.800 0.028 0.000 1.169 177 D HN 0.204 nan 8.370 nan 0.000 0.453 178 L N 2.727 123.960 121.223 0.016 0.000 1.976 178 L HA -0.285 4.055 4.340 -0.001 0.000 0.223 178 L C 1.893 178.780 176.870 0.029 0.000 1.081 178 L CA 2.065 56.913 54.840 0.014 0.000 0.784 178 L CB -0.514 41.547 42.059 0.003 0.000 0.896 178 L HN 0.479 nan 8.230 nan 0.000 0.438 179 E N -1.389 118.830 120.200 0.031 0.000 2.130 179 E HA -0.330 4.020 4.350 -0.001 0.000 0.196 179 E C 2.193 178.831 176.600 0.063 0.000 0.998 179 E CA 1.565 57.989 56.400 0.042 0.000 0.806 179 E CB -0.225 29.497 29.700 0.035 0.000 0.738 179 E HN 0.816 nan 8.360 nan 0.000 0.459 180 Q N 0.781 120.622 119.800 0.069 0.000 2.172 180 Q HA -0.070 4.270 4.340 -0.001 0.000 0.200 180 Q C 1.929 178.003 176.000 0.123 0.000 0.964 180 Q CA 1.176 57.037 55.803 0.097 0.000 0.855 180 Q CB -0.653 28.143 28.738 0.096 0.000 0.918 180 Q HN 0.330 nan 8.270 nan 0.000 0.444 181 I N 0.190 120.821 120.570 0.101 0.000 2.110 181 I HA -0.227 3.943 4.170 -0.001 0.000 0.236 181 I C 2.526 178.732 176.117 0.148 0.000 1.068 181 I CA 1.292 62.661 61.300 0.115 0.000 1.333 181 I CB -0.374 37.661 38.000 0.058 0.000 1.054 181 I HN 0.303 nan 8.210 nan 0.000 0.402 182 L N 0.197 121.480 121.223 0.101 0.000 2.043 182 L HA -0.256 4.084 4.340 -0.001 0.000 0.212 182 L C 2.792 179.760 176.870 0.163 0.000 1.075 182 L CA 1.653 56.562 54.840 0.116 0.000 0.752 182 L CB -0.772 41.322 42.059 0.058 0.000 0.891 182 L HN 0.330 nan 8.230 nan 0.000 0.432 183 S N -0.525 115.255 115.700 0.134 0.000 2.356 183 S HA -0.284 4.185 4.470 -0.001 0.000 0.223 183 S C 2.042 176.745 174.600 0.172 0.000 1.032 183 S CA 1.732 60.008 58.200 0.126 0.000 1.005 183 S CB -0.174 63.092 63.200 0.110 0.000 0.867 183 S HN 0.503 nan 8.310 nan 0.000 0.449 184 Q N -1.283 118.660 119.800 0.238 0.000 2.119 184 Q HA -0.170 4.169 4.340 -0.001 0.000 0.201 184 Q C 1.948 178.142 176.000 0.323 0.000 0.972 184 Q CA 1.579 57.590 55.803 0.347 0.000 0.847 184 Q CB -0.353 28.583 28.738 0.330 0.000 0.903 184 Q HN 0.780 nan 8.270 nan 0.000 0.433 185 Y N 0.757 121.153 120.300 0.160 0.000 2.114 185 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 185 Y C 1.992 177.950 175.900 0.096 0.000 1.143 185 Y CA 1.633 59.809 58.100 0.126 0.000 1.135 185 Y CB -0.123 38.382 38.460 0.075 0.000 0.980 185 Y HN 0.145 nan 8.280 nan 0.000 0.499 186 I N -0.451 120.224 120.570 0.175 0.000 2.286 186 I HA -0.254 3.916 4.170 -0.001 0.000 0.248 186 I C 2.102 178.177 176.117 -0.070 0.000 1.115 186 I CA 1.825 63.160 61.300 0.058 0.000 1.392 186 I CB -1.673 36.383 38.000 0.092 0.000 1.065 186 I HN 0.288 nan 8.210 nan 0.000 0.418 187 T N 0.128 114.616 114.554 -0.111 0.000 2.937 187 T HA 0.017 4.367 4.350 -0.001 0.000 0.260 187 T C 1.497 175.818 174.700 -0.632 0.000 1.051 187 T CA 1.214 63.077 62.100 -0.395 0.000 1.141 187 T CB -0.006 68.550 68.868 -0.520 0.000 0.879 187 T HN 0.115 nan 8.240 nan 0.000 0.459 188 F N -0.294 119.654 119.950 -0.005 0.000 2.463 188 F HA 0.276 4.803 4.527 -0.001 0.000 0.271 188 F C 2.221 178.015 175.800 -0.010 0.000 0.888 188 F CA -0.267 57.734 58.000 0.003 0.000 1.149 188 F CB -0.691 38.317 39.000 0.013 0.000 1.071 188 F HN -0.195 nan 8.300 nan 0.000 0.802 189 V N 1.269 121.261 119.914 0.129 0.000 2.231 189 V HA -0.377 3.743 4.120 -0.001 0.000 0.248 189 V C 2.412 178.423 176.094 -0.139 0.000 1.054 189 V CA 2.541 64.822 62.300 -0.030 0.000 1.015 189 V CB -0.790 30.913 31.823 -0.200 0.000 0.638 189 V HN 0.272 nan 8.190 nan 0.000 0.444 190 K N 0.236 120.372 120.400 -0.441 0.000 2.009 190 K HA -0.186 4.134 4.320 -0.001 0.000 0.210 190 K C 0.024 176.642 176.600 0.030 0.000 1.049 190 K CA 2.037 58.185 56.287 -0.231 0.000 0.929 190 K CB -1.156 31.178 32.500 -0.276 0.000 0.714 190 K HN 0.394 nan 8.250 nan 0.000 0.440 191 P HA -0.141 nan 4.420 nan 0.000 0.215 191 P C 0.805 178.151 177.300 0.077 0.000 1.153 191 P CA 1.880 64.995 63.100 0.025 0.000 0.853 191 P CB -0.018 31.676 31.700 -0.010 0.000 0.788 192 A N -1.381 121.549 122.820 0.183 0.000 1.930 192 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 192 A C 2.078 179.837 177.584 0.291 0.000 1.175 192 A CA 1.170 53.408 52.037 0.335 0.000 0.627 192 A CB -1.782 17.461 19.000 0.406 0.000 0.815 192 A HN 0.147 nan 8.150 nan 0.000 0.443 193 F N 1.017 121.037 119.950 0.117 0.000 2.102 193 F HA -0.152 4.375 4.527 0.000 0.000 0.298 193 F C 2.120 177.975 175.800 0.093 0.000 1.105 193 F CA 2.249 60.321 58.000 0.121 0.000 1.239 193 F CB -0.340 38.708 39.000 0.081 0.000 0.991 193 F HN 0.345 nan 8.300 nan 0.000 0.474 194 E N -0.370 119.823 120.200 -0.011 0.000 2.150 194 E HA -0.246 4.104 4.350 -0.001 0.000 0.193 194 E C 2.065 178.546 176.600 -0.199 0.000 0.985 194 E CA 1.368 57.688 56.400 -0.133 0.000 0.814 194 E CB -0.182 29.521 29.700 0.006 0.000 0.752 194 E HN 0.647 nan 8.360 nan 0.000 0.466 195 E N -0.704 119.358 120.200 -0.229 0.000 2.166 195 E HA -0.070 4.280 4.350 -0.001 0.000 0.192 195 E C 1.167 177.467 176.600 -0.501 0.000 0.967 195 E CA 0.562 56.695 56.400 -0.444 0.000 0.840 195 E CB 0.222 29.502 29.700 -0.700 0.000 0.795 195 E HN 0.140 nan 8.360 nan 0.000 0.470 196 F N -0.623 119.334 119.950 0.010 0.000 2.557 196 F HA 0.148 4.674 4.527 -0.001 0.000 0.278 196 F C 2.223 178.095 175.800 0.121 0.000 1.051 196 F CA -0.073 57.980 58.000 0.088 0.000 1.357 196 F CB -0.680 38.276 39.000 -0.073 0.000 1.104 196 F HN 0.204 nan 8.300 nan 0.000 0.654 197 C N 0.866 120.278 119.300 0.187 0.000 2.762 197 C HA -0.027 4.433 4.460 -0.001 0.000 0.288 197 C C 2.715 177.706 174.990 0.001 0.000 1.272 197 C CA 0.586 59.680 59.018 0.126 0.000 1.729 197 C CB -1.144 26.685 27.740 0.147 0.000 2.135 197 C HN 0.497 nan 8.230 nan 0.000 0.482 198 L N 1.147 122.091 121.223 -0.466 0.000 2.085 198 L HA -0.175 4.165 4.340 -0.001 0.000 0.218 198 L C -0.516 176.200 176.870 -0.256 0.000 1.080 198 L CA 2.413 56.973 54.840 -0.466 0.000 0.776 198 L CB -1.676 39.990 42.059 -0.655 0.000 0.891 198 L HN 0.350 nan 8.230 nan 0.000 0.437 199 P HA -0.154 nan 4.420 nan 0.000 0.218 199 P C 1.519 178.787 177.300 -0.054 0.000 1.148 199 P CA 1.887 64.928 63.100 -0.098 0.000 0.822 199 P CB -0.184 31.497 31.700 -0.031 0.000 0.784 200 T N -2.919 111.720 114.554 0.141 0.000 3.051 200 T HA -0.119 4.231 4.350 -0.001 0.000 0.269 200 T C 1.740 176.610 174.700 0.283 0.000 1.127 200 T CA 0.749 63.101 62.100 0.419 0.000 1.107 200 T CB -0.710 68.535 68.868 0.627 0.000 0.898 200 T HN 0.107 nan 8.240 nan 0.000 0.517 201 K N 2.050 122.342 120.400 -0.180 0.000 2.211 201 K HA -0.171 4.149 4.320 -0.001 0.000 0.204 201 K C 2.277 178.730 176.600 -0.247 0.000 1.047 201 K CA 1.529 57.507 56.287 -0.514 0.000 0.935 201 K CB -0.209 31.643 32.500 -1.079 0.000 0.728 201 K HN 0.689 nan 8.250 nan 0.000 0.452 202 K N -0.822 119.388 120.400 -0.317 0.000 2.360 202 K HA -0.161 4.159 4.320 -0.001 0.000 0.201 202 K C 0.919 177.293 176.600 -0.377 0.000 1.046 202 K CA 1.342 57.401 56.287 -0.381 0.000 0.945 202 K CB -0.188 32.008 32.500 -0.507 0.000 0.750 202 K HN 0.158 nan 8.250 nan 0.000 0.464 203 Y N 1.250 121.526 120.300 -0.039 0.000 2.511 203 Y HA 0.312 4.862 4.550 -0.001 0.000 0.279 203 Y C 1.135 176.931 175.900 -0.174 0.000 1.157 203 Y CA -0.308 57.730 58.100 -0.104 0.000 1.300 203 Y CB -0.105 38.276 38.460 -0.131 0.000 1.052 203 Y HN 0.113 nan 8.280 nan 0.000 0.529 204 A N 0.568 123.412 122.820 0.040 0.000 2.445 204 A HA 0.085 4.404 4.320 -0.001 0.000 0.242 204 A C 0.835 178.417 177.584 -0.003 0.000 1.075 204 A CA -0.084 51.974 52.037 0.036 0.000 0.777 204 A CB 0.224 19.359 19.000 0.226 0.000 1.013 204 A HN 0.322 nan 8.150 nan 0.000 0.493 205 D N 0.152 120.541 120.400 -0.018 0.000 2.271 205 D HA 0.126 4.765 4.640 -0.001 0.000 0.206 205 D C -0.107 176.185 176.300 -0.014 0.000 0.967 205 D CA 1.183 55.166 54.000 -0.028 0.000 0.867 205 D CB 0.387 41.156 40.800 -0.052 0.000 0.960 205 D HN 0.220 nan 8.370 nan 0.000 0.509 206 V N 1.567 121.496 119.914 0.025 0.000 2.733 206 V HA 0.339 4.459 4.120 -0.001 0.000 0.306 206 V C -0.396 175.763 176.094 0.109 0.000 1.084 206 V CA -0.745 61.580 62.300 0.042 0.000 0.905 206 V CB 2.899 34.736 31.823 0.024 0.000 1.010 206 V HN -0.119 nan 8.190 nan 0.000 0.424 207 I N 5.119 125.751 120.570 0.104 0.000 2.377 207 I HA 0.505 4.675 4.170 -0.001 0.000 0.293 207 I C -0.623 175.575 176.117 0.136 0.000 0.987 207 I CA -0.458 60.938 61.300 0.161 0.000 1.185 207 I CB 1.734 39.801 38.000 0.112 0.000 1.341 207 I HN 0.458 nan 8.210 nan 0.000 0.455 208 I N 8.413 129.081 120.570 0.165 0.000 2.428 208 I HA 0.299 4.469 4.170 -0.001 0.000 0.279 208 I C -2.274 173.908 176.117 0.109 0.000 1.040 208 I CA -1.876 59.490 61.300 0.111 0.000 1.171 208 I CB 1.071 39.120 38.000 0.083 0.000 1.312 208 I HN 0.236 nan 8.210 nan 0.000 0.470 209 P HA 0.226 nan 4.420 nan 0.000 0.277 209 P C -0.054 177.281 177.300 0.058 0.000 1.240 209 P CA -0.083 63.067 63.100 0.083 0.000 0.798 209 P CB 0.926 32.668 31.700 0.070 0.000 0.979 210 R N -0.077 120.453 120.500 0.049 0.000 3.977 210 R HA -0.221 4.119 4.340 -0.001 0.000 0.428 210 R C 1.242 177.556 176.300 0.023 0.000 1.079 210 R CA 0.807 56.926 56.100 0.031 0.000 1.269 210 R CB -2.558 27.758 30.300 0.027 0.000 1.856 210 R HN 0.943 nan 8.270 nan 0.000 0.551 211 G N -0.300 108.517 108.800 0.029 0.000 2.594 211 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.297 211 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.297 211 G C 0.991 175.899 174.900 0.013 0.000 1.273 211 G CA 1.500 46.609 45.100 0.015 0.000 0.974 211 G HN 0.845 nan 8.290 nan 0.000 0.552 212 A N -1.101 121.721 122.820 0.003 0.000 2.054 212 A HA -0.124 4.195 4.320 -0.001 0.000 0.223 212 A C 1.949 179.539 177.584 0.010 0.000 1.169 212 A CA 2.686 54.727 52.037 0.005 0.000 0.655 212 A CB -0.519 18.480 19.000 -0.001 0.000 0.812 212 A HN 0.685 nan 8.150 nan 0.000 0.462 213 D N -0.403 120.003 120.400 0.009 0.000 2.348 213 D HA -0.071 4.569 4.640 -0.001 0.000 0.216 213 D C 0.552 176.861 176.300 0.015 0.000 0.970 213 D CA 0.359 54.366 54.000 0.011 0.000 0.889 213 D CB -0.266 40.539 40.800 0.008 0.000 0.912 213 D HN 0.375 nan 8.370 nan 0.000 0.524 214 N N 1.536 120.248 118.700 0.020 0.000 3.124 214 N HA 0.031 4.771 4.740 -0.001 0.000 0.284 214 N C 1.304 176.829 175.510 0.024 0.000 1.209 214 N CA -0.094 52.971 53.050 0.024 0.000 1.149 214 N CB -0.088 38.417 38.487 0.031 0.000 1.434 214 N HN 0.172 nan 8.380 nan 0.000 0.529 215 L N 0.540 121.776 121.223 0.021 0.000 2.127 215 L HA -0.180 4.160 4.340 -0.001 0.000 0.211 215 L C 2.015 178.899 176.870 0.024 0.000 1.089 215 L CA 0.808 55.661 54.840 0.021 0.000 0.757 215 L CB -0.224 41.845 42.059 0.018 0.000 0.899 215 L HN 0.228 nan 8.230 nan 0.000 0.434 216 V N 0.194 120.122 119.914 0.024 0.000 2.261 216 V HA -0.309 3.811 4.120 -0.001 0.000 0.246 216 V C 2.784 178.896 176.094 0.030 0.000 1.047 216 V CA 1.959 64.274 62.300 0.025 0.000 1.015 216 V CB -0.888 30.949 31.823 0.023 0.000 0.642 216 V HN 0.496 nan 8.190 nan 0.000 0.446 217 A N -0.176 122.663 122.820 0.032 0.000 1.902 217 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 217 A C 2.174 179.781 177.584 0.039 0.000 1.181 217 A CA 1.899 53.957 52.037 0.036 0.000 0.623 217 A CB -0.569 18.454 19.000 0.039 0.000 0.818 217 A HN 0.515 nan 8.150 nan 0.000 0.443 218 I N -0.048 120.544 120.570 0.037 0.000 2.286 218 I HA -0.253 3.916 4.170 -0.001 0.000 0.248 218 I C 2.223 178.366 176.117 0.043 0.000 1.115 218 I CA 1.063 62.387 61.300 0.040 0.000 1.392 218 I CB -0.478 37.542 38.000 0.034 0.000 1.065 218 I HN 0.349 nan 8.210 nan 0.000 0.418 219 N N 0.926 119.648 118.700 0.038 0.000 2.166 219 N HA -0.111 4.629 4.740 -0.001 0.000 0.186 219 N C 1.973 177.511 175.510 0.047 0.000 1.019 219 N CA 1.266 54.339 53.050 0.038 0.000 0.856 219 N CB -0.107 38.398 38.487 0.030 0.000 0.993 219 N HN 0.350 nan 8.380 nan 0.000 0.426 220 L N 0.584 121.837 121.223 0.050 0.000 2.093 220 L HA -0.061 4.279 4.340 -0.001 0.000 0.208 220 L C 2.212 179.137 176.870 0.091 0.000 1.085 220 L CA 0.668 55.547 54.840 0.064 0.000 0.755 220 L CB -0.322 41.770 42.059 0.054 0.000 0.904 220 L HN 0.098 nan 8.230 nan 0.000 0.435 221 I N 0.010 120.625 120.570 0.075 0.000 2.163 221 I HA -0.236 3.933 4.170 -0.001 0.000 0.240 221 I C 2.592 178.781 176.117 0.120 0.000 1.081 221 I CA 1.524 62.877 61.300 0.089 0.000 1.353 221 I CB -0.374 37.664 38.000 0.065 0.000 1.054 221 I HN 0.174 nan 8.210 nan 0.000 0.407 222 V N -0.602 119.363 119.914 0.085 0.000 2.594 222 V HA -0.265 3.855 4.120 -0.001 0.000 0.253 222 V C 2.539 178.668 176.094 0.058 0.000 1.069 222 V CA 2.072 64.414 62.300 0.070 0.000 1.082 222 V CB -1.715 30.137 31.823 0.049 0.000 0.680 222 V HN 0.546 nan 8.190 nan 0.000 0.469 223 Q N -0.273 119.566 119.800 0.066 0.000 2.123 223 Q HA -0.215 4.124 4.340 -0.001 0.000 0.199 223 Q C 2.326 178.355 176.000 0.048 0.000 0.966 223 Q CA 1.723 57.553 55.803 0.045 0.000 0.845 223 Q CB -1.262 27.504 28.738 0.048 0.000 0.907 223 Q HN 0.935 nan 8.270 nan 0.000 0.439 224 H N -0.224 118.847 119.070 0.002 0.000 2.395 224 H HA 0.099 4.655 4.556 -0.000 0.000 0.299 224 H C 2.028 177.330 175.328 -0.044 0.000 1.070 224 H CA 1.375 57.422 56.048 -0.001 0.000 1.356 224 H CB 0.092 29.874 29.762 0.034 0.000 1.401 224 H HN 0.519 nan 8.280 nan 0.000 0.524 225 I N 0.656 121.286 120.570 0.101 0.000 2.252 225 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 225 I C 2.667 178.672 176.117 -0.186 0.000 1.102 225 I CA 1.006 62.267 61.300 -0.065 0.000 1.385 225 I CB -0.270 37.746 38.000 0.027 0.000 1.064 225 I HN 0.265 nan 8.210 nan 0.000 0.414 226 Q N 0.643 120.385 119.800 -0.096 0.000 2.084 226 Q HA -0.233 4.107 4.340 -0.001 0.000 0.202 226 Q C 1.820 177.741 176.000 -0.132 0.000 0.978 226 Q CA 1.760 57.505 55.803 -0.097 0.000 0.844 226 Q CB -0.111 28.599 28.738 -0.047 0.000 0.898 226 Q HN 0.472 nan 8.270 nan 0.000 0.426 227 D N 0.516 120.826 120.400 -0.150 0.000 2.117 227 D HA -0.139 4.501 4.640 -0.001 0.000 0.197 227 D C 1.796 177.976 176.300 -0.201 0.000 0.987 227 D CA 1.005 54.905 54.000 -0.167 0.000 0.829 227 D CB -0.181 40.502 40.800 -0.196 0.000 0.961 227 D HN 0.262 nan 8.370 nan 0.000 0.460 228 I N 0.163 120.562 120.570 -0.284 0.000 2.315 228 I HA -0.212 3.958 4.170 -0.001 0.000 0.248 228 I C 1.442 177.415 176.117 -0.241 0.000 1.117 228 I CA 0.483 61.617 61.300 -0.278 0.000 1.404 228 I CB -0.057 37.714 38.000 -0.382 0.000 1.071 228 I HN -0.025 nan 8.210 nan 0.000 0.419 229 L N 0.795 121.857 121.223 -0.269 0.000 2.675 229 L HA 0.012 4.352 4.340 -0.001 0.000 0.238 229 L C 0.348 177.153 176.870 -0.108 0.000 1.155 229 L CA 0.994 55.723 54.840 -0.185 0.000 0.881 229 L CB -1.532 40.422 42.059 -0.176 0.000 1.008 229 L HN 0.279 nan 8.230 nan 0.000 0.443 230 N N 0.000 118.637 118.700 -0.105 0.000 1.763 230 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 230 N CA 0.000 53.008 53.050 -0.070 0.000 0.885 230 N CB 0.000 38.447 38.487 -0.066 0.000 1.341 230 N HN 0.000 nan 8.380 nan 0.000 0.667