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 2i5e_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXRAVIPYK KAGAKSRLSP VLSLQEREEF VELXLNQVIS SLKGAGIEQV DATA SEQUENCE DILSPSVYGL EEXTEARVLL DEKDLNEALN RYLKEAEEPV LIVXADLPLL DATA SEQUENCE SPEHIKEISS TEKDVCIVPG KGGGTNALFI KNPSKYRVKY YGSSFLTHCS DATA SEQUENCE IATDSGQDFE IYDSFXAGTD IDEPEDLVEL LIHGKGAAKD YIESKFRLEV DATA SEQUENCE KKGRVGLVPL 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.533 175.510 0.038 0.000 1.280 -1 N CA 0.000 53.068 53.050 0.029 0.000 0.885 -1 N CB 0.000 38.496 38.487 0.015 0.000 1.341 3 A N 1.535 124.431 122.820 0.127 0.000 2.393 3 A HA 0.722 5.060 4.320 0.030 0.000 0.306 3 A C -1.330 176.267 177.584 0.021 0.000 1.050 3 A CA -0.793 51.288 52.037 0.074 0.000 0.724 3 A CB 2.357 21.378 19.000 0.037 0.000 1.248 3 A HN 0.517 nan 8.150 nan 0.000 0.424 4 V N 3.456 123.313 119.914 -0.095 0.000 2.656 4 V HA 0.691 4.829 4.120 0.030 0.000 0.307 4 V C -1.222 174.752 176.094 -0.199 0.000 1.051 4 V CA -0.643 61.501 62.300 -0.260 0.000 0.893 4 V CB 1.645 33.005 31.823 -0.771 0.000 0.999 4 V HN 0.723 nan 8.190 nan 0.000 0.426 5 I N 8.410 128.879 120.570 -0.169 0.000 2.420 5 I HA 0.402 4.590 4.170 0.030 0.000 0.282 5 I C -2.397 173.659 176.117 -0.102 0.000 1.019 5 I CA -1.936 59.287 61.300 -0.128 0.000 1.130 5 I CB 2.253 40.187 38.000 -0.110 0.000 1.262 5 I HN 0.462 nan 8.210 nan 0.000 0.454 6 P HA 0.020 nan 4.420 nan 0.000 0.266 6 P C -1.368 175.963 177.300 0.051 0.000 1.215 6 P CA 0.315 63.364 63.100 -0.085 0.000 0.763 6 P CB 0.377 31.959 31.700 -0.197 0.000 0.806 7 Y N 2.731 122.982 120.300 -0.081 0.000 2.482 7 Y HA 0.500 5.071 4.550 0.036 0.000 0.334 7 Y C -1.118 174.771 175.900 -0.017 0.000 1.091 7 Y CA -1.091 56.977 58.100 -0.054 0.000 1.027 7 Y CB 2.251 40.676 38.460 -0.058 0.000 1.306 7 Y HN 0.305 nan 8.280 nan 0.000 0.446 8 K N 6.388 126.411 120.400 -0.629 0.000 2.637 8 K HA 0.302 4.640 4.320 0.030 0.000 0.248 8 K C -0.144 176.048 176.600 -0.680 0.000 0.971 8 K CA -0.610 55.370 56.287 -0.512 0.000 0.858 8 K CB 1.567 33.950 32.500 -0.195 0.000 1.170 8 K HN 0.782 nan 8.250 nan 0.000 0.443 9 K N 2.797 122.798 120.400 -0.664 0.000 2.097 9 K HA 0.030 4.368 4.320 0.030 0.000 0.206 9 K C 0.348 176.946 176.600 -0.003 0.000 1.049 9 K CA 1.287 57.392 56.287 -0.304 0.000 0.933 9 K CB 0.012 32.476 32.500 -0.061 0.000 0.717 9 K HN 0.610 nan 8.250 nan 0.000 0.442 10 A N 0.608 123.462 122.820 0.057 0.000 2.454 10 A HA 0.405 4.743 4.320 0.030 0.000 0.260 10 A C 0.821 178.383 177.584 -0.036 0.000 1.106 10 A CA 0.289 52.324 52.037 -0.003 0.000 0.780 10 A CB -0.323 18.559 19.000 -0.195 0.000 1.044 10 A HN 0.611 nan 8.150 nan 0.000 0.498 11 G N 1.242 110.036 108.800 -0.010 0.000 2.258 11 G HA2 -0.057 3.921 3.960 0.030 0.000 0.274 11 G HA3 -0.057 3.921 3.960 0.030 0.000 0.274 11 G C 1.090 175.994 174.900 0.006 0.000 1.021 11 G CA 1.034 46.132 45.100 -0.003 0.000 0.798 11 G HN 1.980 nan 8.290 nan 0.000 0.507 12 A N -0.764 122.062 122.820 0.010 0.000 1.917 12 A HA 0.072 4.410 4.320 0.030 0.000 0.219 12 A C 1.796 179.394 177.584 0.022 0.000 1.182 12 A CA 2.178 54.209 52.037 -0.010 0.000 0.633 12 A CB -0.059 18.930 19.000 -0.018 0.000 0.819 12 A HN 0.371 nan 8.150 nan 0.000 0.448 13 K N -0.424 120.010 120.400 0.056 0.000 3.207 13 K HA 0.162 4.500 4.320 0.030 0.000 0.166 13 K C 0.838 177.482 176.600 0.074 0.000 1.079 13 K CA 0.639 56.974 56.287 0.079 0.000 0.818 13 K CB 0.596 33.175 32.500 0.130 0.000 0.967 13 K HN 0.503 nan 8.250 nan 0.000 0.594 14 S N 0.189 115.919 115.700 0.050 0.000 2.419 14 S HA -0.190 4.298 4.470 0.030 0.000 0.235 14 S C 1.391 176.015 174.600 0.041 0.000 1.019 14 S CA 0.819 59.043 58.200 0.040 0.000 0.982 14 S CB -0.147 63.067 63.200 0.023 0.000 0.789 14 S HN 0.445 nan 8.310 nan 0.000 0.490 15 R N 0.102 120.628 120.500 0.044 0.000 2.323 15 R HA 0.241 4.598 4.340 0.030 0.000 0.198 15 R C 0.917 177.240 176.300 0.040 0.000 0.988 15 R CA 0.118 56.240 56.100 0.037 0.000 1.041 15 R CB -0.340 29.979 30.300 0.033 0.000 0.926 15 R HN 0.300 nan 8.270 nan 0.000 0.476 16 L N 0.295 121.551 121.223 0.056 0.000 2.446 16 L HA 0.098 4.456 4.340 0.030 0.000 0.219 16 L C 0.865 177.764 176.870 0.049 0.000 1.116 16 L CA 0.833 55.705 54.840 0.053 0.000 0.844 16 L CB -0.016 42.099 42.059 0.093 0.000 0.970 16 L HN -0.022 nan 8.230 nan 0.000 0.457 17 S N 1.021 116.752 115.700 0.051 0.000 2.499 17 S HA 0.305 4.793 4.470 0.030 0.000 0.275 17 S C -1.531 173.090 174.600 0.034 0.000 1.257 17 S CA -0.878 57.350 58.200 0.047 0.000 1.050 17 S CB 0.760 63.987 63.200 0.044 0.000 0.937 17 S HN 0.103 nan 8.310 nan 0.000 0.490 18 P HA 0.149 nan 4.420 nan 0.000 0.266 18 P C 1.132 178.469 177.300 0.062 0.000 1.381 18 P CA -0.170 62.956 63.100 0.044 0.000 0.940 18 P CB 0.056 31.777 31.700 0.036 0.000 1.435 19 V N -1.484 118.465 119.914 0.058 0.000 2.626 19 V HA -0.033 4.105 4.120 0.030 0.000 0.252 19 V C 0.504 176.707 176.094 0.182 0.000 1.067 19 V CA 1.366 63.728 62.300 0.104 0.000 1.081 19 V CB -0.504 31.337 31.823 0.030 0.000 0.686 19 V HN -0.062 nan 8.190 nan 0.000 0.468 20 L N 0.883 122.180 121.223 0.124 0.000 2.341 20 L HA 0.623 4.981 4.340 0.030 0.000 0.267 20 L C 0.483 177.416 176.870 0.106 0.000 1.009 20 L CA 0.180 55.104 54.840 0.140 0.000 0.819 20 L CB 1.837 43.976 42.059 0.134 0.000 1.323 20 L HN 0.444 nan 8.230 nan 0.000 0.425 21 S N 1.432 117.195 115.700 0.104 0.000 2.624 21 S HA 0.226 4.714 4.470 0.030 0.000 0.263 21 S C 1.345 176.003 174.600 0.096 0.000 1.287 21 S CA -0.267 57.986 58.200 0.087 0.000 0.990 21 S CB 0.361 63.606 63.200 0.075 0.000 0.950 21 S HN 0.689 nan 8.310 nan 0.000 0.561 22 L N 1.070 122.340 121.223 0.078 0.000 1.965 22 L HA -0.301 4.057 4.340 0.030 0.000 0.226 22 L C 2.915 179.847 176.870 0.102 0.000 1.083 22 L CA 2.188 57.075 54.840 0.079 0.000 0.790 22 L CB -0.784 41.310 42.059 0.059 0.000 0.898 22 L HN 0.881 nan 8.230 nan 0.000 0.439 23 Q N -0.614 119.246 119.800 0.100 0.000 2.152 23 Q HA -0.283 4.075 4.340 0.030 0.000 0.206 23 Q C 2.028 178.121 176.000 0.155 0.000 0.985 23 Q CA 2.175 58.048 55.803 0.118 0.000 0.863 23 Q CB -0.285 28.517 28.738 0.107 0.000 0.904 23 Q HN 0.656 nan 8.270 nan 0.000 0.422 24 E N 0.692 121.001 120.200 0.182 0.000 2.047 24 E HA -0.154 4.213 4.350 0.030 0.000 0.191 24 E C 2.070 178.830 176.600 0.267 0.000 0.987 24 E CA 0.726 57.299 56.400 0.288 0.000 0.799 24 E CB -0.014 29.851 29.700 0.275 0.000 0.752 24 E HN 0.231 nan 8.360 nan 0.000 0.449 25 R N 0.976 121.604 120.500 0.214 0.000 2.112 25 R HA -0.204 4.154 4.340 0.030 0.000 0.242 25 R C 2.283 178.695 176.300 0.187 0.000 1.137 25 R CA 1.856 58.088 56.100 0.220 0.000 0.944 25 R CB -0.215 30.180 30.300 0.158 0.000 0.857 25 R HN 0.249 nan 8.270 nan 0.000 0.435 26 E N -0.044 120.239 120.200 0.138 0.000 2.072 26 E HA -0.166 4.202 4.350 0.030 0.000 0.191 26 E C 2.027 178.667 176.600 0.067 0.000 0.985 26 E CA 0.597 57.063 56.400 0.109 0.000 0.801 26 E CB -0.000 29.779 29.700 0.132 0.000 0.750 26 E HN 0.323 nan 8.360 nan 0.000 0.452 27 E N 0.465 120.689 120.200 0.040 0.000 2.051 27 E HA -0.171 4.197 4.350 0.030 0.000 0.192 27 E C 1.907 178.371 176.600 -0.227 0.000 0.991 27 E CA 0.638 56.978 56.400 -0.099 0.000 0.799 27 E CB -0.207 29.417 29.700 -0.126 0.000 0.748 27 E HN 0.127 nan 8.360 nan 0.000 0.449 28 F N 1.669 121.361 119.950 -0.431 0.000 2.025 28 F HA -0.261 4.277 4.527 0.019 0.000 0.297 28 F C 2.420 178.142 175.800 -0.130 0.000 1.132 28 F CA 1.179 58.968 58.000 -0.352 0.000 1.191 28 F CB -0.984 37.971 39.000 -0.076 0.000 0.963 28 F HN -0.199 nan 8.300 nan 0.000 0.481 29 V N 0.567 120.407 119.914 -0.123 0.000 2.278 29 V HA -0.395 3.743 4.120 0.030 0.000 0.251 29 V C 2.513 178.589 176.094 -0.031 0.000 1.062 29 V CA 2.492 64.730 62.300 -0.104 0.000 1.038 29 V CB -0.730 31.133 31.823 0.067 0.000 0.646 29 V HN 0.533 nan 8.190 nan 0.000 0.447 30 E N -0.465 119.741 120.200 0.011 0.000 2.058 30 E HA -0.161 4.206 4.350 0.030 0.000 0.194 30 E C 1.099 177.615 176.600 -0.140 0.000 0.997 30 E CA 0.692 57.074 56.400 -0.030 0.000 0.801 30 E CB -0.059 29.628 29.700 -0.023 0.000 0.746 30 E HN 0.579 nan 8.360 nan 0.000 0.450 34 N N 0.497 119.070 118.700 -0.211 0.000 2.149 34 N HA -0.153 4.604 4.740 0.030 0.000 0.188 34 N C 1.448 176.895 175.510 -0.105 0.000 1.019 34 N CA 1.892 54.854 53.050 -0.147 0.000 0.857 34 N CB -0.148 38.270 38.487 -0.115 0.000 0.997 34 N HN 0.577 nan 8.380 nan 0.000 0.426 35 Q N 0.253 119.996 119.800 -0.095 0.000 2.079 35 Q HA -0.038 4.319 4.340 0.030 0.000 0.200 35 Q C 2.140 178.105 176.000 -0.058 0.000 0.974 35 Q CA 0.987 56.754 55.803 -0.060 0.000 0.840 35 Q CB -0.036 28.674 28.738 -0.046 0.000 0.898 35 Q HN 0.185 nan 8.270 nan 0.000 0.430 36 V N 1.325 121.191 119.914 -0.081 0.000 2.287 36 V HA -0.286 3.852 4.120 0.030 0.000 0.248 36 V C 2.212 178.262 176.094 -0.073 0.000 1.053 36 V CA 1.744 64.001 62.300 -0.072 0.000 1.027 36 V CB -0.583 31.186 31.823 -0.091 0.000 0.646 36 V HN 0.309 nan 8.190 nan 0.000 0.447 37 I N 0.115 120.628 120.570 -0.095 0.000 2.226 37 I HA -0.233 3.955 4.170 0.030 0.000 0.245 37 I C 2.724 178.806 176.117 -0.058 0.000 1.100 37 I CA 1.813 63.064 61.300 -0.082 0.000 1.374 37 I CB -0.486 37.455 38.000 -0.099 0.000 1.057 37 I HN 0.307 nan 8.210 nan 0.000 0.413 38 S N 0.036 115.703 115.700 -0.055 0.000 2.382 38 S HA -0.185 4.303 4.470 0.030 0.000 0.228 38 S C 2.224 176.805 174.600 -0.031 0.000 1.027 38 S CA 1.980 60.157 58.200 -0.039 0.000 0.991 38 S CB -0.180 62.999 63.200 -0.033 0.000 0.823 38 S HN 0.413 nan 8.310 nan 0.000 0.469 39 S N 1.299 116.982 115.700 -0.029 0.000 2.383 39 S HA 0.080 4.568 4.470 0.030 0.000 0.227 39 S C 1.717 176.300 174.600 -0.027 0.000 1.026 39 S CA 1.102 59.290 58.200 -0.020 0.000 0.981 39 S CB -0.384 62.814 63.200 -0.004 0.000 0.818 39 S HN 0.474 nan 8.310 nan 0.000 0.472 40 L N 0.858 122.061 121.223 -0.033 0.000 2.093 40 L HA -0.083 4.275 4.340 0.030 0.000 0.208 40 L C 2.511 179.363 176.870 -0.031 0.000 1.085 40 L CA 0.942 55.761 54.840 -0.034 0.000 0.755 40 L CB -0.387 41.651 42.059 -0.035 0.000 0.904 40 L HN 0.118 nan 8.230 nan 0.000 0.435 41 K N 0.335 120.717 120.400 -0.030 0.000 2.062 41 K HA -0.017 4.320 4.320 0.030 0.000 0.205 41 K C 2.102 178.687 176.600 -0.026 0.000 1.051 41 K CA 1.282 57.553 56.287 -0.026 0.000 0.941 41 K CB -0.834 31.650 32.500 -0.026 0.000 0.719 41 K HN 0.329 nan 8.250 nan 0.000 0.440 42 G N 0.841 109.625 108.800 -0.027 0.000 2.479 42 G HA2 -0.206 3.772 3.960 0.030 0.000 0.220 42 G HA3 -0.206 3.772 3.960 0.030 0.000 0.220 42 G C 1.327 176.208 174.900 -0.032 0.000 1.115 42 G CA 1.008 46.092 45.100 -0.027 0.000 0.757 42 G HN 0.364 nan 8.290 nan 0.000 0.560 43 A N -0.539 122.259 122.820 -0.036 0.000 2.345 43 A HA 0.515 4.853 4.320 0.030 0.000 0.225 43 A C 1.845 179.405 177.584 -0.041 0.000 1.243 43 A CA 1.073 53.083 52.037 -0.045 0.000 0.875 43 A CB -0.282 18.684 19.000 -0.057 0.000 0.929 43 A HN 1.506 nan 8.150 nan 0.000 0.502 44 G N -0.072 108.709 108.800 -0.031 0.000 2.147 44 G HA2 -0.223 3.755 3.960 0.030 0.000 0.244 44 G HA3 -0.223 3.755 3.960 0.030 0.000 0.244 44 G C 0.167 175.055 174.900 -0.021 0.000 1.005 44 G CA 0.313 45.399 45.100 -0.025 0.000 0.713 44 G HN 1.452 nan 8.290 nan 0.000 0.515 45 I N -1.000 119.557 120.570 -0.021 0.000 2.395 45 I HA 0.637 4.824 4.170 0.030 0.000 0.289 45 I C 1.184 177.299 176.117 -0.004 0.000 1.023 45 I CA 0.116 61.410 61.300 -0.011 0.000 1.350 45 I CB 1.223 39.218 38.000 -0.009 0.000 1.409 45 I HN 0.269 nan 8.210 nan 0.000 0.507 46 E N 5.051 125.253 120.200 0.004 0.000 2.015 46 E HA -0.150 4.218 4.350 0.030 0.000 0.191 46 E C 0.417 177.022 176.600 0.008 0.000 0.991 46 E CA 0.974 57.377 56.400 0.004 0.000 0.802 46 E CB 0.074 29.777 29.700 0.006 0.000 0.759 46 E HN 0.811 nan 8.360 nan 0.000 0.447 47 Q N 0.159 119.969 119.800 0.018 0.000 2.423 47 Q HA 0.426 4.784 4.340 0.030 0.000 0.278 47 Q C -1.709 174.310 176.000 0.032 0.000 1.097 47 Q CA -0.802 55.013 55.803 0.020 0.000 0.809 47 Q CB 2.432 31.181 28.738 0.019 0.000 1.391 47 Q HN 0.080 nan 8.270 nan 0.000 0.428 48 V N 2.937 122.863 119.914 0.020 0.000 2.448 48 V HA 0.367 4.505 4.120 0.030 0.000 0.295 48 V C -0.773 175.332 176.094 0.020 0.000 1.025 48 V CA -0.692 61.615 62.300 0.012 0.000 0.859 48 V CB 1.751 33.564 31.823 -0.017 0.000 0.988 48 V HN 0.791 nan 8.190 nan 0.000 0.431 49 D N 4.198 124.618 120.400 0.034 0.000 2.181 49 D HA 0.599 5.257 4.640 0.030 0.000 0.248 49 D C -0.477 175.805 176.300 -0.030 0.000 1.020 49 D CA -0.176 53.846 54.000 0.037 0.000 0.891 49 D CB 2.765 43.649 40.800 0.140 0.000 1.187 49 D HN 0.306 nan 8.370 nan 0.000 0.443 50 I N 1.519 122.079 120.570 -0.018 0.000 2.406 50 I HA 0.206 4.394 4.170 0.030 0.000 0.290 50 I C -0.747 175.368 176.117 -0.004 0.000 0.999 50 I CA -0.938 60.345 61.300 -0.029 0.000 1.124 50 I CB 1.892 39.878 38.000 -0.023 0.000 1.289 50 I HN 0.009 nan 8.210 nan 0.000 0.441 51 L N 6.778 127.984 121.223 -0.027 0.000 2.294 51 L HA 0.560 4.918 4.340 0.030 0.000 0.283 51 L C -0.377 176.506 176.870 0.022 0.000 1.015 51 L CA 0.390 55.221 54.840 -0.016 0.000 0.831 51 L CB 1.240 43.242 42.059 -0.097 0.000 1.217 51 L HN 0.582 nan 8.230 nan 0.000 0.420 52 S N 5.516 121.244 115.700 0.047 0.000 2.541 52 S HA 0.695 5.183 4.470 0.030 0.000 0.280 52 S C -2.298 172.325 174.600 0.037 0.000 1.112 52 S CA -1.197 57.036 58.200 0.054 0.000 0.925 52 S CB 1.895 65.160 63.200 0.107 0.000 1.067 52 S HN 0.536 nan 8.310 nan 0.000 0.479 53 P HA 0.132 nan 4.420 nan 0.000 0.240 53 P C 0.132 177.449 177.300 0.027 0.000 1.190 53 P CA 0.320 63.432 63.100 0.019 0.000 0.781 53 P CB 0.077 31.780 31.700 0.005 0.000 0.931 54 S N -1.342 114.384 115.700 0.044 0.000 2.570 54 S HA 0.271 4.758 4.470 0.030 0.000 0.270 54 S C 0.806 175.463 174.600 0.095 0.000 1.149 54 S CA -0.392 57.847 58.200 0.066 0.000 0.837 54 S CB 1.244 64.487 63.200 0.073 0.000 1.124 54 S HN -0.182 nan 8.310 nan 0.000 0.465 55 V N -0.139 119.832 119.914 0.094 0.000 2.867 55 V HA 0.054 4.192 4.120 0.030 0.000 0.260 55 V C 1.138 177.299 176.094 0.112 0.000 1.099 55 V CA 1.044 63.398 62.300 0.091 0.000 1.122 55 V CB -1.964 29.901 31.823 0.070 0.000 0.708 55 V HN 0.813 nan 8.190 nan 0.000 0.490 56 Y N 3.241 123.553 120.300 0.020 0.000 2.815 56 Y HA 0.364 4.935 4.550 0.034 0.000 0.346 56 Y C 1.354 177.279 175.900 0.043 0.000 1.267 56 Y CA 0.760 58.871 58.100 0.018 0.000 1.604 56 Y CB -0.297 38.160 38.460 -0.005 0.000 1.218 56 Y HN 0.409 nan 8.280 nan 0.000 0.527 57 G N 4.254 112.795 108.800 -0.431 0.000 2.175 57 G HA2 -0.261 3.717 3.960 0.030 0.000 0.244 57 G HA3 -0.261 3.717 3.960 0.030 0.000 0.244 57 G C 0.356 175.214 174.900 -0.069 0.000 0.982 57 G CA 0.271 45.184 45.100 -0.311 0.000 0.641 57 G HN 0.683 nan 8.290 nan 0.000 0.527 58 L N -0.147 121.059 121.223 -0.028 0.000 3.016 58 L HA 0.336 4.694 4.340 0.030 0.000 0.267 58 L C 1.960 178.826 176.870 -0.006 0.000 1.182 58 L CA 0.172 55.017 54.840 0.008 0.000 0.997 58 L CB 0.465 42.560 42.059 0.060 0.000 1.354 58 L HN 0.107 nan 8.230 nan 0.000 0.569 59 E N 1.130 121.318 120.200 -0.020 0.000 2.097 59 E HA -0.153 4.214 4.350 0.030 0.000 0.196 59 E C 0.386 176.981 176.600 -0.009 0.000 1.000 59 E CA 1.230 57.625 56.400 -0.008 0.000 0.804 59 E CB 0.093 29.786 29.700 -0.012 0.000 0.740 59 E HN 0.533 nan 8.360 nan 0.000 0.454 63 E N 2.073 122.255 120.200 -0.031 0.000 2.268 63 E HA 0.373 4.741 4.350 0.030 0.000 0.195 63 E C 0.853 177.434 176.600 -0.032 0.000 0.995 63 E CA 1.056 57.436 56.400 -0.034 0.000 0.836 63 E CB 0.245 29.917 29.700 -0.047 0.000 0.763 63 E HN 0.867 nan 8.360 nan 0.000 0.491 64 A N 0.386 123.188 122.820 -0.032 0.000 2.574 64 A HA 0.527 4.865 4.320 0.030 0.000 0.297 64 A C -0.626 176.951 177.584 -0.012 0.000 1.062 64 A CA -0.741 51.281 52.037 -0.025 0.000 0.686 64 A CB 1.342 20.314 19.000 -0.046 0.000 1.285 64 A HN 0.028 nan 8.150 nan 0.000 0.403 65 R N 1.321 121.824 120.500 0.005 0.000 2.442 65 R HA 0.453 4.811 4.340 0.030 0.000 0.291 65 R C -1.040 175.273 176.300 0.022 0.000 1.069 65 R CA -0.031 56.079 56.100 0.017 0.000 1.022 65 R CB 0.413 30.731 30.300 0.030 0.000 0.976 65 R HN 0.472 nan 8.270 nan 0.000 0.443 66 V N 6.674 126.602 119.914 0.024 0.000 2.407 66 V HA 0.296 4.434 4.120 0.030 0.000 0.278 66 V C -0.403 175.717 176.094 0.044 0.000 1.037 66 V CA -0.587 61.732 62.300 0.031 0.000 0.900 66 V CB 1.370 33.211 31.823 0.030 0.000 0.983 66 V HN 0.592 nan 8.190 nan 0.000 0.459 67 L N 6.267 127.522 121.223 0.053 0.000 2.356 67 L HA 0.579 4.937 4.340 0.030 0.000 0.277 67 L C -0.489 176.416 176.870 0.059 0.000 0.996 67 L CA 0.077 54.957 54.840 0.067 0.000 0.822 67 L CB 1.802 43.923 42.059 0.103 0.000 1.256 67 L HN 0.451 nan 8.230 nan 0.000 0.413 68 L N 3.211 124.466 121.223 0.054 0.000 2.307 68 L HA 0.638 4.995 4.340 0.030 0.000 0.284 68 L C -0.862 176.036 176.870 0.046 0.000 1.023 68 L CA -0.448 54.421 54.840 0.048 0.000 0.810 68 L CB 1.701 43.785 42.059 0.043 0.000 1.231 68 L HN 0.484 nan 8.230 nan 0.000 0.423 69 D N 1.826 122.250 120.400 0.041 0.000 2.470 69 D HA 0.113 4.771 4.640 0.030 0.000 0.233 69 D C 0.268 176.587 176.300 0.031 0.000 1.372 69 D CA -0.354 53.670 54.000 0.040 0.000 0.994 69 D CB 1.366 42.196 40.800 0.050 0.000 1.377 69 D HN 0.590 nan 8.370 nan 0.000 0.586 70 E N 1.671 121.887 120.200 0.027 0.000 2.478 70 E HA -0.035 4.332 4.350 0.030 0.000 0.198 70 E C 0.490 177.104 176.600 0.022 0.000 1.046 70 E CA 0.383 56.795 56.400 0.020 0.000 0.870 70 E CB 0.310 30.020 29.700 0.016 0.000 0.818 70 E HN 0.321 nan 8.360 nan 0.000 0.527 71 K N 2.259 122.676 120.400 0.029 0.000 2.149 71 K HA 0.020 4.358 4.320 0.030 0.000 0.245 71 K C 0.389 177.014 176.600 0.042 0.000 1.024 71 K CA -0.311 55.996 56.287 0.034 0.000 0.899 71 K CB 0.405 32.928 32.500 0.038 0.000 1.038 71 K HN 0.059 nan 8.250 nan 0.000 0.496 72 D N 0.913 121.345 120.400 0.053 0.000 2.419 72 D HA -0.126 4.532 4.640 0.030 0.000 0.236 72 D C 1.173 177.532 176.300 0.098 0.000 1.165 72 D CA -0.301 53.750 54.000 0.084 0.000 0.882 72 D CB 0.792 41.648 40.800 0.093 0.000 1.201 72 D HN 0.368 nan 8.370 nan 0.000 0.443 73 L N 3.727 125.030 121.223 0.134 0.000 2.010 73 L HA -0.305 4.053 4.340 0.030 0.000 0.219 73 L C 1.840 178.741 176.870 0.052 0.000 1.077 73 L CA 2.009 56.887 54.840 0.063 0.000 0.773 73 L CB -1.003 41.072 42.059 0.026 0.000 0.892 73 L HN 0.494 nan 8.230 nan 0.000 0.436 74 N N -0.562 118.205 118.700 0.113 0.000 2.244 74 N HA -0.181 4.576 4.740 0.030 0.000 0.183 74 N C 1.839 177.408 175.510 0.099 0.000 1.016 74 N CA 1.383 54.508 53.050 0.126 0.000 0.866 74 N CB -0.120 38.456 38.487 0.150 0.000 0.980 74 N HN 0.561 nan 8.380 nan 0.000 0.430 75 E N 0.846 121.098 120.200 0.086 0.000 2.028 75 E HA -0.049 4.319 4.350 0.030 0.000 0.191 75 E C 1.943 178.584 176.600 0.069 0.000 0.988 75 E CA 1.079 57.521 56.400 0.069 0.000 0.799 75 E CB -0.039 29.696 29.700 0.059 0.000 0.755 75 E HN 0.302 nan 8.360 nan 0.000 0.447 76 A N 0.843 123.700 122.820 0.062 0.000 1.873 76 A HA -0.223 4.115 4.320 0.030 0.000 0.218 76 A C 2.196 179.828 177.584 0.079 0.000 1.193 76 A CA 1.513 53.587 52.037 0.062 0.000 0.629 76 A CB -0.893 18.129 19.000 0.037 0.000 0.826 76 A HN 0.291 nan 8.150 nan 0.000 0.447 77 L N -0.509 120.746 121.223 0.054 0.000 2.131 77 L HA -0.176 4.181 4.340 0.030 0.000 0.210 77 L C 2.295 179.249 176.870 0.139 0.000 1.092 77 L CA 1.099 55.977 54.840 0.064 0.000 0.759 77 L CB -0.550 41.526 42.059 0.027 0.000 0.903 77 L HN 0.398 nan 8.230 nan 0.000 0.435 78 N N -0.071 118.701 118.700 0.119 0.000 2.270 78 N HA -0.135 4.623 4.740 0.030 0.000 0.181 78 N C 1.891 177.462 175.510 0.102 0.000 1.016 78 N CA 0.785 53.901 53.050 0.110 0.000 0.870 78 N CB -0.095 38.441 38.487 0.081 0.000 0.979 78 N HN 0.256 nan 8.380 nan 0.000 0.431 79 R N -0.167 120.391 120.500 0.098 0.000 2.083 79 R HA -0.182 4.176 4.340 0.030 0.000 0.237 79 R C 2.120 178.484 176.300 0.107 0.000 1.137 79 R CA 1.346 57.498 56.100 0.086 0.000 0.951 79 R CB -0.429 29.916 30.300 0.075 0.000 0.851 79 R HN 0.253 nan 8.270 nan 0.000 0.434 80 Y N 1.048 121.360 120.300 0.019 0.000 2.128 80 Y HA -0.257 4.311 4.550 0.031 0.000 0.284 80 Y C 1.995 177.904 175.900 0.015 0.000 1.154 80 Y CA 1.855 59.964 58.100 0.015 0.000 1.149 80 Y CB -0.231 38.236 38.460 0.013 0.000 0.976 80 Y HN 0.068 nan 8.280 nan 0.000 0.505 81 L N 0.178 121.553 121.223 0.252 0.000 2.012 81 L HA -0.310 4.047 4.340 0.030 0.000 0.210 81 L C 2.406 179.297 176.870 0.035 0.000 1.073 81 L CA 1.968 56.895 54.840 0.147 0.000 0.748 81 L CB -0.599 41.554 42.059 0.157 0.000 0.891 81 L HN 0.238 nan 8.230 nan 0.000 0.431 82 K N -0.166 120.252 120.400 0.031 0.000 2.160 82 K HA -0.220 4.117 4.320 0.030 0.000 0.206 82 K C 1.756 178.335 176.600 -0.036 0.000 1.047 82 K CA 1.545 57.833 56.287 0.002 0.000 0.930 82 K CB -0.063 32.443 32.500 0.010 0.000 0.720 82 K HN 0.433 nan 8.250 nan 0.000 0.450 83 E N -0.146 120.006 120.200 -0.079 0.000 2.415 83 E HA 0.101 4.469 4.350 0.030 0.000 0.197 83 E C -0.052 176.454 176.600 -0.155 0.000 1.007 83 E CA -0.287 56.046 56.400 -0.112 0.000 0.890 83 E CB 0.608 30.231 29.700 -0.128 0.000 0.891 83 E HN 0.209 nan 8.360 nan 0.000 0.496 84 A N 1.045 123.752 122.820 -0.187 0.000 2.371 84 A HA 0.147 4.485 4.320 0.030 0.000 0.257 84 A C 0.495 178.031 177.584 -0.081 0.000 1.089 84 A CA -0.120 51.822 52.037 -0.159 0.000 0.794 84 A CB 0.621 19.525 19.000 -0.160 0.000 1.029 84 A HN 0.080 nan 8.150 nan 0.000 0.488 85 E N -0.112 120.049 120.200 -0.065 0.000 2.306 85 E HA 0.016 4.384 4.350 0.030 0.000 0.201 85 E C 0.610 177.189 176.600 -0.036 0.000 0.874 85 E CA 0.349 56.723 56.400 -0.042 0.000 0.972 85 E CB 0.152 29.831 29.700 -0.035 0.000 0.957 85 E HN 0.914 nan 8.360 nan 0.000 0.492 86 E N 1.616 121.796 120.200 -0.033 0.000 2.359 86 E HA 0.259 4.627 4.350 0.030 0.000 0.255 86 E C -2.490 174.086 176.600 -0.040 0.000 1.191 86 E CA -2.226 54.162 56.400 -0.020 0.000 0.952 86 E CB 0.124 29.824 29.700 0.000 0.000 1.152 86 E HN -0.252 nan 8.360 nan 0.000 0.496 87 P HA 0.000 nan 4.420 nan 0.000 0.266 87 P C -0.969 176.292 177.300 -0.064 0.000 1.195 87 P CA 0.023 63.023 63.100 -0.167 0.000 0.768 87 P CB 0.589 32.240 31.700 -0.083 0.000 0.838 88 V N 4.663 124.477 119.914 -0.166 0.000 2.444 88 V HA 0.263 4.401 4.120 0.030 0.000 0.294 88 V C -0.161 175.950 176.094 0.029 0.000 1.022 88 V CA -0.665 61.648 62.300 0.021 0.000 0.850 88 V CB 1.572 33.451 31.823 0.093 0.000 0.992 88 V HN 0.343 nan 8.190 nan 0.000 0.426 89 L N 7.146 128.495 121.223 0.209 0.000 2.257 89 L HA 0.583 4.941 4.340 0.030 0.000 0.290 89 L C -0.337 176.575 176.870 0.069 0.000 1.044 89 L CA 0.277 55.249 54.840 0.220 0.000 0.810 89 L CB 0.758 42.951 42.059 0.224 0.000 1.193 89 L HN 0.529 nan 8.230 nan 0.000 0.425 90 I N 6.414 127.001 120.570 0.028 0.000 2.297 90 I HA 0.394 4.582 4.170 0.030 0.000 0.291 90 I C -0.261 175.844 176.117 -0.021 0.000 1.033 90 I CA -0.421 60.859 61.300 -0.033 0.000 1.253 90 I CB 0.939 38.933 38.000 -0.011 0.000 1.396 90 I HN 0.362 nan 8.210 nan 0.000 0.476 94 D N 0.644 121.016 120.400 -0.046 0.000 2.755 94 D HA 0.348 5.005 4.640 0.030 0.000 0.257 94 D C -0.087 176.186 176.300 -0.045 0.000 1.291 94 D CA -0.140 53.823 54.000 -0.062 0.000 0.836 94 D CB -0.375 40.409 40.800 -0.028 0.000 1.059 94 D HN 0.352 nan 8.370 nan 0.000 0.486 95 L N 1.378 122.575 121.223 -0.044 0.000 2.599 95 L HA 0.312 4.670 4.340 0.030 0.000 0.241 95 L C -1.638 175.229 176.870 -0.006 0.000 1.207 95 L CA -1.342 53.487 54.840 -0.018 0.000 0.987 95 L CB 1.491 43.542 42.059 -0.014 0.000 1.318 95 L HN -0.152 nan 8.230 nan 0.000 0.458 96 P HA -0.048 nan 4.420 nan 0.000 0.242 96 P C 1.000 178.341 177.300 0.068 0.000 1.197 96 P CA 0.713 63.825 63.100 0.020 0.000 0.765 96 P CB 0.527 32.240 31.700 0.022 0.000 0.936 97 L N -1.338 119.936 121.223 0.085 0.000 2.640 97 L HA 0.209 4.566 4.340 0.030 0.000 0.230 97 L C 1.000 177.975 176.870 0.175 0.000 1.123 97 L CA -0.475 54.442 54.840 0.130 0.000 0.900 97 L CB -0.007 42.135 42.059 0.137 0.000 1.146 97 L HN -0.009 nan 8.230 nan 0.000 0.484 98 L N 1.077 122.385 121.223 0.141 0.000 2.331 98 L HA 0.278 4.636 4.340 0.030 0.000 0.278 98 L C 0.463 177.469 176.870 0.227 0.000 1.106 98 L CA 0.256 55.230 54.840 0.223 0.000 0.824 98 L CB 1.189 43.301 42.059 0.088 0.000 1.142 98 L HN 0.088 nan 8.230 nan 0.000 0.443 99 S N 3.667 119.565 115.700 0.330 0.000 2.607 99 S HA 0.659 5.147 4.470 0.030 0.000 0.303 99 S C -2.193 172.402 174.600 -0.009 0.000 1.086 99 S CA -1.309 56.917 58.200 0.042 0.000 0.995 99 S CB 1.590 64.666 63.200 -0.207 0.000 1.084 99 S HN 0.511 nan 8.310 nan 0.000 0.507 100 P HA -0.059 nan 4.420 nan 0.000 0.218 100 P C 1.280 178.535 177.300 -0.075 0.000 1.149 100 P CA 0.994 64.065 63.100 -0.049 0.000 0.817 100 P CB 0.108 31.781 31.700 -0.046 0.000 0.785 101 E N -1.218 118.904 120.200 -0.129 0.000 2.110 101 E HA -0.242 4.126 4.350 0.030 0.000 0.193 101 E C 1.821 178.361 176.600 -0.101 0.000 0.988 101 E CA 0.985 57.304 56.400 -0.135 0.000 0.804 101 E CB -0.186 29.411 29.700 -0.173 0.000 0.745 101 E HN 0.348 nan 8.360 nan 0.000 0.458 102 H N 0.364 119.450 119.070 0.026 0.000 2.321 102 H HA -0.144 4.427 4.556 0.026 0.000 0.300 102 H C 2.466 177.697 175.328 -0.161 0.000 1.087 102 H CA 1.532 57.592 56.048 0.020 0.000 1.319 102 H CB -0.579 29.226 29.762 0.071 0.000 1.379 102 H HN 0.389 nan 8.280 nan 0.000 0.501 103 I N 0.941 121.509 120.570 -0.003 0.000 2.286 103 I HA -0.213 3.975 4.170 0.030 0.000 0.248 103 I C 2.060 178.075 176.117 -0.171 0.000 1.115 103 I CA 1.505 62.740 61.300 -0.109 0.000 1.392 103 I CB -0.091 37.865 38.000 -0.073 0.000 1.065 103 I HN -0.048 nan 8.210 nan 0.000 0.418 104 K N 0.959 121.286 120.400 -0.122 0.000 2.032 104 K HA -0.208 4.130 4.320 0.030 0.000 0.209 104 K C 2.061 178.571 176.600 -0.150 0.000 1.048 104 K CA 2.394 58.605 56.287 -0.126 0.000 0.927 104 K CB -0.302 32.150 32.500 -0.080 0.000 0.712 104 K HN 0.552 nan 8.250 nan 0.000 0.441 105 E N 0.556 120.689 120.200 -0.112 0.000 2.072 105 E HA -0.153 4.215 4.350 0.030 0.000 0.191 105 E C 2.122 178.589 176.600 -0.222 0.000 0.985 105 E CA 0.983 57.335 56.400 -0.079 0.000 0.801 105 E CB -0.181 29.599 29.700 0.132 0.000 0.750 105 E HN 0.264 nan 8.360 nan 0.000 0.452 106 I N 1.690 121.990 120.570 -0.450 0.000 2.163 106 I HA -0.265 3.923 4.170 0.030 0.000 0.243 106 I C 2.441 178.275 176.117 -0.471 0.000 1.085 106 I CA 1.553 62.555 61.300 -0.497 0.000 1.347 106 I CB -0.285 37.396 38.000 -0.530 0.000 1.044 106 I HN 0.078 nan 8.210 nan 0.000 0.408 107 S N -1.155 114.163 115.700 -0.638 0.000 2.607 107 S HA 0.060 4.547 4.470 0.030 0.000 0.224 107 S C 1.445 175.590 174.600 -0.758 0.000 0.969 107 S CA 0.313 57.765 58.200 -1.247 0.000 0.927 107 S CB -0.099 62.490 63.200 -1.019 0.000 0.772 107 S HN 0.255 nan 8.310 nan 0.000 0.533 108 S N 1.446 116.931 115.700 -0.358 0.000 2.572 108 S HA 0.201 4.689 4.470 0.030 0.000 0.228 108 S C 0.656 175.219 174.600 -0.062 0.000 0.963 108 S CA -0.252 57.854 58.200 -0.157 0.000 0.939 108 S CB 0.125 63.267 63.200 -0.098 0.000 0.804 108 S HN 0.662 nan 8.310 nan 0.000 0.480 109 T N 1.621 116.145 114.554 -0.050 0.000 2.855 109 T HA 0.033 4.401 4.350 0.030 0.000 0.322 109 T C 0.956 175.702 174.700 0.077 0.000 1.088 109 T CA 0.415 62.548 62.100 0.054 0.000 1.104 109 T CB 0.556 69.498 68.868 0.123 0.000 0.996 109 T HN 0.333 nan 8.240 nan 0.000 0.549 110 E N 0.948 121.189 120.200 0.068 0.000 2.452 110 E HA 0.100 4.468 4.350 0.030 0.000 0.197 110 E C 0.515 177.149 176.600 0.057 0.000 1.022 110 E CA -0.065 56.368 56.400 0.055 0.000 0.890 110 E CB 0.352 30.074 29.700 0.036 0.000 0.918 110 E HN 0.353 nan 8.360 nan 0.000 0.496 111 K N 0.859 121.301 120.400 0.071 0.000 2.117 111 K HA 0.072 4.410 4.320 0.030 0.000 0.240 111 K C 0.519 177.162 176.600 0.071 0.000 1.031 111 K CA -0.132 56.190 56.287 0.058 0.000 0.909 111 K CB 0.429 32.963 32.500 0.057 0.000 1.097 111 K HN -0.124 nan 8.250 nan 0.000 0.492 112 D N 0.023 120.448 120.400 0.042 0.000 2.144 112 D HA -0.096 4.561 4.640 0.030 0.000 0.200 112 D C 0.566 176.840 176.300 -0.042 0.000 0.978 112 D CA 1.020 55.025 54.000 0.008 0.000 0.833 112 D CB 0.217 41.026 40.800 0.014 0.000 0.961 112 D HN 0.216 nan 8.370 nan 0.000 0.470 113 V N -0.646 119.273 119.914 0.008 0.000 2.789 113 V HA 0.495 4.633 4.120 0.030 0.000 0.311 113 V C -1.321 174.829 176.094 0.093 0.000 1.073 113 V CA -1.005 61.261 62.300 -0.057 0.000 0.921 113 V CB 2.201 33.844 31.823 -0.300 0.000 1.009 113 V HN 0.132 nan 8.190 nan 0.000 0.426 114 C N 7.539 126.911 119.300 0.121 0.000 2.379 114 C HA 0.791 5.269 4.460 0.030 0.000 0.323 114 C C -0.436 174.627 174.990 0.121 0.000 1.262 114 C CA -0.620 58.500 59.018 0.171 0.000 1.581 114 C CB 0.031 27.878 27.740 0.179 0.000 2.221 114 C HN 1.073 nan 8.230 nan 0.000 0.497 115 I N 6.564 127.238 120.570 0.174 0.000 2.466 115 I HA 0.631 4.819 4.170 0.030 0.000 0.289 115 I C -1.115 175.177 176.117 0.292 0.000 1.026 115 I CA -0.413 60.992 61.300 0.176 0.000 1.078 115 I CB 1.824 39.874 38.000 0.084 0.000 1.249 115 I HN 0.468 nan 8.210 nan 0.000 0.429 116 V N 9.118 129.172 119.914 0.234 0.000 2.333 116 V HA 0.414 4.552 4.120 0.030 0.000 0.274 116 V C -2.090 174.095 176.094 0.152 0.000 1.028 116 V CA -1.573 60.852 62.300 0.208 0.000 0.851 116 V CB 0.749 32.662 31.823 0.150 0.000 1.000 116 V HN 0.628 nan 8.190 nan 0.000 0.456 117 P HA 0.312 nan 4.420 nan 0.000 0.275 117 P C 0.183 177.416 177.300 -0.112 0.000 1.228 117 P CA 0.300 63.281 63.100 -0.199 0.000 0.786 117 P CB 1.350 32.646 31.700 -0.672 0.000 0.927 118 G N 1.593 110.350 108.800 -0.073 0.000 2.887 118 G HA2 0.550 4.528 3.960 0.030 0.000 0.277 118 G HA3 0.550 4.528 3.960 0.030 0.000 0.277 118 G C -0.579 174.257 174.900 -0.107 0.000 1.346 118 G CA -0.965 44.091 45.100 -0.073 0.000 1.058 118 G HN 0.570 nan 8.290 nan 0.000 0.535 119 K N -1.573 118.772 120.400 -0.092 0.000 2.149 119 K HA 0.468 4.806 4.320 0.030 0.000 0.245 119 K C 0.882 177.454 176.600 -0.047 0.000 1.024 119 K CA 0.268 56.501 56.287 -0.090 0.000 0.899 119 K CB 0.345 32.792 32.500 -0.089 0.000 1.038 119 K HN 1.429 nan 8.250 nan 0.000 0.496 120 G N 0.162 108.935 108.800 -0.044 0.000 2.390 120 G HA2 -0.150 3.828 3.960 0.030 0.000 0.299 120 G HA3 -0.150 3.828 3.960 0.030 0.000 0.299 120 G C 0.888 175.788 174.900 -0.000 0.000 1.002 120 G CA 0.778 45.868 45.100 -0.017 0.000 0.979 120 G HN 1.672 nan 8.290 nan 0.000 0.513 121 G N -2.159 106.629 108.800 -0.020 0.000 2.168 121 G HA2 0.119 4.097 3.960 0.030 0.000 0.257 121 G HA3 0.119 4.097 3.960 0.030 0.000 0.257 121 G C 1.390 176.347 174.900 0.094 0.000 0.997 121 G CA 1.025 46.150 45.100 0.043 0.000 0.708 121 G HN 2.066 nan 8.290 nan 0.000 0.520 122 G N -1.379 107.459 108.800 0.063 0.000 2.611 122 G HA2 0.558 4.536 3.960 0.030 0.000 0.273 122 G HA3 0.558 4.536 3.960 0.030 0.000 0.273 122 G C -0.110 174.882 174.900 0.153 0.000 1.305 122 G CA 0.629 45.791 45.100 0.103 0.000 1.010 122 G HN 0.730 nan 8.290 nan 0.000 0.509 123 T N 0.541 115.214 114.554 0.198 0.000 2.890 123 T HA 0.279 4.647 4.350 0.030 0.000 0.295 123 T C 0.507 175.362 174.700 0.257 0.000 0.993 123 T CA -0.599 61.650 62.100 0.248 0.000 0.979 123 T CB 1.611 70.610 68.868 0.218 0.000 0.967 123 T HN 0.365 nan 8.240 nan 0.000 0.441 124 N N 1.603 120.404 118.700 0.168 0.000 2.415 124 N HA 0.366 5.123 4.740 0.030 0.000 0.174 124 N C 0.165 175.734 175.510 0.098 0.000 1.048 124 N CA 0.168 53.284 53.050 0.110 0.000 0.895 124 N CB 0.569 39.083 38.487 0.046 0.000 1.036 124 N HN 0.783 nan 8.380 nan 0.000 0.449 125 A N 0.112 122.999 122.820 0.111 0.000 2.566 125 A HA 0.623 4.961 4.320 0.030 0.000 0.297 125 A C -2.082 175.548 177.584 0.076 0.000 1.059 125 A CA -0.477 51.604 52.037 0.072 0.000 0.691 125 A CB 1.269 20.281 19.000 0.021 0.000 1.282 125 A HN 0.030 nan 8.150 nan 0.000 0.401 126 L N 1.797 123.053 121.223 0.054 0.000 2.476 126 L HA 0.734 5.092 4.340 0.030 0.000 0.269 126 L C -1.835 175.049 176.870 0.023 0.000 0.965 126 L CA -0.443 54.386 54.840 -0.018 0.000 0.845 126 L CB 1.439 43.431 42.059 -0.111 0.000 1.259 126 L HN 0.667 nan 8.230 nan 0.000 0.403 127 F N 6.387 126.257 119.950 -0.133 0.000 2.388 127 F HA 0.675 5.220 4.527 0.030 0.000 0.358 127 F C -0.670 175.023 175.800 -0.178 0.000 1.122 127 F CA -0.677 57.249 58.000 -0.123 0.000 1.056 127 F CB 0.842 39.786 39.000 -0.094 0.000 1.155 127 F HN 0.331 nan 8.300 nan 0.000 0.461 128 I N 7.629 127.738 120.570 -0.767 0.000 2.390 128 I HA 0.273 4.461 4.170 0.030 0.000 0.283 128 I C 0.799 176.461 176.117 -0.759 0.000 1.016 128 I CA -0.319 60.573 61.300 -0.679 0.000 1.151 128 I CB 1.639 39.338 38.000 -0.501 0.000 1.293 128 I HN 0.594 nan 8.210 nan 0.000 0.458 129 K N 3.285 123.312 120.400 -0.621 0.000 2.155 129 K HA 0.059 4.396 4.320 0.030 0.000 0.203 129 K C 0.099 176.567 176.600 -0.220 0.000 1.052 129 K CA 0.964 57.005 56.287 -0.410 0.000 0.948 129 K CB 0.075 32.463 32.500 -0.186 0.000 0.728 129 K HN 0.546 nan 8.250 nan 0.000 0.448 130 N N 1.330 119.932 118.700 -0.164 0.000 2.898 130 N HA 0.125 4.883 4.740 0.030 0.000 0.245 130 N C -2.405 173.084 175.510 -0.035 0.000 1.185 130 N CA -1.210 51.796 53.050 -0.074 0.000 0.879 130 N CB 1.334 39.803 38.487 -0.030 0.000 1.157 130 N HN -0.049 nan 8.380 nan 0.000 0.503 131 P HA -0.121 nan 4.420 nan 0.000 0.223 131 P C 1.255 178.584 177.300 0.047 0.000 1.144 131 P CA 1.117 64.224 63.100 0.012 0.000 0.783 131 P CB 0.263 31.959 31.700 -0.007 0.000 0.771 132 S N -0.842 114.873 115.700 0.024 0.000 2.461 132 S HA 0.022 4.510 4.470 0.030 0.000 0.228 132 S C 1.666 176.286 174.600 0.033 0.000 1.005 132 S CA 0.597 58.809 58.200 0.020 0.000 0.942 132 S CB -0.480 62.723 63.200 0.006 0.000 0.776 132 S HN 0.171 nan 8.310 nan 0.000 0.514 133 K N -0.439 119.994 120.400 0.055 0.000 2.373 133 K HA 0.295 4.633 4.320 0.030 0.000 0.202 133 K C -1.083 175.588 176.600 0.119 0.000 1.025 133 K CA -0.150 56.177 56.287 0.066 0.000 1.115 133 K CB 0.432 32.970 32.500 0.063 0.000 0.858 133 K HN 0.403 nan 8.250 nan 0.000 0.525 134 Y N 0.825 121.112 120.300 -0.021 0.000 2.446 134 Y HA 0.342 4.910 4.550 0.030 0.000 0.345 134 Y C -0.873 175.024 175.900 -0.006 0.000 0.984 134 Y CA -1.214 56.874 58.100 -0.021 0.000 1.058 134 Y CB 1.394 39.828 38.460 -0.044 0.000 1.220 134 Y HN -0.200 nan 8.280 nan 0.000 0.455 135 R N 4.958 125.149 120.500 -0.515 0.000 2.621 135 R HA 0.719 5.076 4.340 0.030 0.000 0.292 135 R C -1.730 174.403 176.300 -0.279 0.000 0.969 135 R CA -0.828 55.122 56.100 -0.251 0.000 0.887 135 R CB 1.454 31.637 30.300 -0.194 0.000 1.180 135 R HN 0.594 nan 8.270 nan 0.000 0.450 136 V N 0.703 120.633 119.914 0.025 0.000 2.837 136 V HA 0.615 4.753 4.120 0.030 0.000 0.310 136 V C -0.460 175.716 176.094 0.138 0.000 1.059 136 V CA -0.656 61.753 62.300 0.182 0.000 1.004 136 V CB 1.583 33.605 31.823 0.332 0.000 1.045 136 V HN 0.921 nan 8.190 nan 0.000 0.465 137 K N 2.506 122.983 120.400 0.128 0.000 2.896 137 K HA 0.385 4.723 4.320 0.030 0.000 0.228 137 K C -1.631 174.844 176.600 -0.207 0.000 1.151 137 K CA -0.478 55.781 56.287 -0.048 0.000 1.035 137 K CB 0.696 33.108 32.500 -0.146 0.000 1.263 137 K HN 0.815 nan 8.250 nan 0.000 0.574 138 Y N 1.380 121.650 120.300 -0.049 0.000 2.281 138 Y HA 0.257 4.825 4.550 0.031 0.000 0.337 138 Y C -0.029 175.699 175.900 -0.286 0.000 1.304 138 Y CA 0.764 58.752 58.100 -0.187 0.000 1.465 138 Y CB 0.408 38.656 38.460 -0.353 0.000 1.350 138 Y HN 0.340 nan 8.280 nan 0.000 0.575 139 Y N -1.909 118.497 120.300 0.177 0.000 2.513 139 Y HA 0.085 4.652 4.550 0.029 0.000 0.022 139 Y C 0.810 176.720 175.900 0.017 0.000 1.710 139 Y CA 0.129 58.278 58.100 0.082 0.000 1.414 139 Y CB -1.527 36.971 38.460 0.063 0.000 2.060 139 Y HN 1.080 nan 8.280 nan 0.000 0.255 140 G N 0.106 109.031 108.800 0.207 0.000 2.566 140 G HA2 -0.236 3.742 3.960 0.030 0.000 0.280 140 G HA3 -0.236 3.742 3.960 0.030 0.000 0.280 140 G C 0.371 175.300 174.900 0.048 0.000 1.225 140 G CA 0.291 45.446 45.100 0.091 0.000 0.966 140 G HN 1.851 nan 8.290 nan 0.000 0.560 141 S N 0.858 116.562 115.700 0.007 0.000 4.069 141 S HA 0.426 4.914 4.470 0.030 0.000 0.192 141 S C 1.822 176.378 174.600 -0.072 0.000 1.441 141 S CA 0.858 59.053 58.200 -0.007 0.000 0.994 141 S CB -0.803 62.391 63.200 -0.010 0.000 1.456 141 S HN 1.630 nan 8.310 nan 0.000 0.458 142 S N 2.218 117.863 115.700 -0.091 0.000 2.436 142 S HA -0.048 4.439 4.470 0.030 0.000 0.228 142 S C 1.484 175.889 174.600 -0.324 0.000 1.014 142 S CA 0.048 58.051 58.200 -0.328 0.000 0.950 142 S CB -0.590 62.411 63.200 -0.331 0.000 0.784 142 S HN 0.693 nan 8.310 nan 0.000 0.504 143 F N 2.933 122.785 119.950 -0.164 0.000 2.046 143 F HA 0.017 4.562 4.527 0.030 0.000 0.297 143 F C 1.935 177.650 175.800 -0.142 0.000 1.123 143 F CA 1.401 59.347 58.000 -0.090 0.000 1.199 143 F CB -0.592 38.379 39.000 -0.047 0.000 0.972 143 F HN 0.120 nan 8.300 nan 0.000 0.474 144 L N -0.268 120.819 121.223 -0.228 0.000 2.042 144 L HA -0.262 4.096 4.340 0.030 0.000 0.210 144 L C 2.364 179.036 176.870 -0.330 0.000 1.076 144 L CA 1.929 56.592 54.840 -0.294 0.000 0.749 144 L CB -1.248 40.770 42.059 -0.068 0.000 0.893 144 L HN 0.230 nan 8.230 nan 0.000 0.432 145 T N -1.971 112.397 114.554 -0.310 0.000 2.720 145 T HA -0.233 4.134 4.350 0.030 0.000 0.268 145 T C 1.670 176.164 174.700 -0.343 0.000 1.037 145 T CA 1.606 63.510 62.100 -0.328 0.000 1.144 145 T CB -0.418 68.228 68.868 -0.370 0.000 0.864 145 T HN 0.498 nan 8.240 nan 0.000 0.444 146 H N -0.586 118.308 119.070 -0.293 0.000 2.423 146 H HA 0.015 4.589 4.556 0.030 0.000 0.297 146 H C 2.477 177.621 175.328 -0.308 0.000 1.075 146 H CA 0.921 56.840 56.048 -0.214 0.000 1.342 146 H CB -0.202 29.451 29.762 -0.182 0.000 1.395 146 H HN 0.345 nan 8.280 nan 0.000 0.530 147 C N -0.056 118.919 119.300 -0.541 0.000 2.440 147 C HA -0.123 4.355 4.460 0.030 0.000 0.278 147 C C 3.064 177.807 174.990 -0.411 0.000 1.295 147 C CA 1.382 59.814 59.018 -0.977 0.000 1.738 147 C CB -0.616 26.332 27.740 -1.319 0.000 1.987 147 C HN 0.686 nan 8.230 nan 0.000 0.492 148 S N 0.454 116.000 115.700 -0.257 0.000 2.446 148 S HA 0.052 4.540 4.470 0.030 0.000 0.225 148 S C 1.622 176.179 174.600 -0.073 0.000 1.016 148 S CA 0.766 58.903 58.200 -0.105 0.000 0.943 148 S CB -0.578 62.561 63.200 -0.100 0.000 0.786 148 S HN 0.590 nan 8.310 nan 0.000 0.508 149 I N 2.358 122.856 120.570 -0.120 0.000 2.208 149 I HA -0.174 4.014 4.170 0.030 0.000 0.245 149 I C 3.035 179.135 176.117 -0.030 0.000 1.097 149 I CA 1.340 62.543 61.300 -0.162 0.000 1.363 149 I CB -0.558 37.214 38.000 -0.382 0.000 1.051 149 I HN 0.470 nan 8.210 nan 0.000 0.413 150 A N 0.456 123.369 122.820 0.154 0.000 1.930 150 A HA -0.203 4.135 4.320 0.030 0.000 0.217 150 A C 2.451 180.164 177.584 0.215 0.000 1.175 150 A CA 2.323 54.544 52.037 0.307 0.000 0.627 150 A CB -1.013 18.208 19.000 0.368 0.000 0.815 150 A HN 0.529 nan 8.150 nan 0.000 0.443 151 T N -2.787 111.877 114.554 0.183 0.000 2.901 151 T HA -0.069 4.299 4.350 0.030 0.000 0.252 151 T C 1.276 176.026 174.700 0.083 0.000 1.035 151 T CA 1.199 63.399 62.100 0.166 0.000 1.142 151 T CB -0.571 68.418 68.868 0.202 0.000 0.869 151 T HN 0.260 nan 8.240 nan 0.000 0.442 152 D N 2.086 122.514 120.400 0.047 0.000 2.332 152 D HA -0.099 4.558 4.640 0.030 0.000 0.209 152 D C 1.887 178.196 176.300 0.015 0.000 0.988 152 D CA 1.615 55.624 54.000 0.015 0.000 0.912 152 D CB -0.331 40.460 40.800 -0.015 0.000 0.899 152 D HN 0.669 nan 8.370 nan 0.000 0.477 153 S N -2.024 113.697 115.700 0.036 0.000 2.578 153 S HA 0.409 4.897 4.470 0.030 0.000 0.231 153 S C 1.503 176.136 174.600 0.055 0.000 0.994 153 S CA 0.590 58.813 58.200 0.039 0.000 0.956 153 S CB 0.685 63.911 63.200 0.044 0.000 0.870 153 S HN 0.287 nan 8.310 nan 0.000 0.494 154 G N 0.828 109.662 108.800 0.057 0.000 2.213 154 G HA2 -0.217 3.761 3.960 0.030 0.000 0.236 154 G HA3 -0.217 3.761 3.960 0.030 0.000 0.236 154 G C -0.135 174.796 174.900 0.053 0.000 0.991 154 G CA 0.045 45.172 45.100 0.045 0.000 0.629 154 G HN 0.601 nan 8.290 nan 0.000 0.517 155 Q N 1.612 121.463 119.800 0.085 0.000 2.243 155 Q HA 0.471 4.828 4.340 0.030 0.000 0.252 155 Q C -0.370 175.696 176.000 0.109 0.000 0.909 155 Q CA -0.216 55.641 55.803 0.091 0.000 0.922 155 Q CB 1.317 30.125 28.738 0.118 0.000 1.215 155 Q HN 0.612 nan 8.270 nan 0.000 0.427 156 D N 1.215 121.644 120.400 0.048 0.000 2.348 156 D HA 0.441 5.099 4.640 0.030 0.000 0.249 156 D C -0.599 175.730 176.300 0.049 0.000 1.110 156 D CA -0.441 53.540 54.000 -0.032 0.000 0.967 156 D CB 0.565 41.310 40.800 -0.092 0.000 1.139 156 D HN 0.349 nan 8.370 nan 0.000 0.466 157 F N -2.768 117.193 119.950 0.018 0.000 2.591 157 F HA 0.533 5.078 4.527 0.029 0.000 0.309 157 F C -0.568 175.258 175.800 0.045 0.000 1.098 157 F CA -1.296 56.714 58.000 0.018 0.000 0.937 157 F CB 1.480 40.480 39.000 0.000 0.000 1.250 157 F HN 0.330 nan 8.300 nan 0.000 0.447 158 E N 3.001 123.356 120.200 0.258 0.000 2.197 158 E HA 0.404 4.772 4.350 0.030 0.000 0.281 158 E C -0.948 175.875 176.600 0.372 0.000 0.995 158 E CA -0.898 55.645 56.400 0.239 0.000 0.808 158 E CB 1.191 31.005 29.700 0.190 0.000 1.093 158 E HN 0.578 nan 8.360 nan 0.000 0.394 159 I N 4.957 125.754 120.570 0.379 0.000 2.337 159 I HA 0.037 4.225 4.170 0.030 0.000 0.291 159 I C -0.257 176.029 176.117 0.282 0.000 1.046 159 I CA -0.321 61.205 61.300 0.377 0.000 1.324 159 I CB -0.327 37.904 38.000 0.385 0.000 1.409 159 I HN 0.540 nan 8.210 nan 0.000 0.494 160 Y N 5.948 126.337 120.300 0.148 0.000 2.436 160 Y HA 0.175 4.741 4.550 0.028 0.000 0.343 160 Y C 0.242 176.171 175.900 0.050 0.000 1.008 160 Y CA -0.597 57.555 58.100 0.087 0.000 1.241 160 Y CB 0.532 39.033 38.460 0.067 0.000 1.153 160 Y HN 0.534 nan 8.280 nan 0.000 0.521 161 D N 4.206 124.391 120.400 -0.359 0.000 2.485 161 D HA 0.211 4.869 4.640 0.030 0.000 0.221 161 D C -1.261 174.835 176.300 -0.340 0.000 1.112 161 D CA 0.024 53.878 54.000 -0.244 0.000 0.911 161 D CB 0.343 41.061 40.800 -0.137 0.000 1.019 161 D HN 0.341 nan 8.370 nan 0.000 0.516 162 S N 3.986 119.524 115.700 -0.271 0.000 2.614 162 S HA 0.408 4.896 4.470 0.030 0.000 0.288 162 S C -0.602 173.953 174.600 -0.076 0.000 1.137 162 S CA -0.847 57.234 58.200 -0.198 0.000 0.992 162 S CB 0.217 63.279 63.200 -0.231 0.000 1.026 162 S HN 0.334 nan 8.310 nan 0.000 0.486 166 G N 0.148 108.876 108.800 -0.120 0.000 3.042 166 G HA2 0.338 4.315 3.960 0.030 0.000 0.212 166 G HA3 0.338 4.315 3.960 0.030 0.000 0.212 166 G C 0.392 175.187 174.900 -0.175 0.000 1.166 166 G CA 1.173 46.188 45.100 -0.142 0.000 0.767 166 G HN 0.345 nan 8.290 nan 0.000 0.546 167 T N 3.013 117.472 114.554 -0.159 0.000 2.997 167 T HA 0.265 4.633 4.350 0.030 0.000 0.311 167 T C -0.334 174.342 174.700 -0.041 0.000 1.079 167 T CA -0.485 61.543 62.100 -0.120 0.000 0.982 167 T CB 0.459 69.279 68.868 -0.079 0.000 1.032 167 T HN 0.412 nan 8.240 nan 0.000 0.581 168 D N 2.309 122.688 120.400 -0.036 0.000 2.283 168 D HA 0.286 4.944 4.640 0.030 0.000 0.248 168 D C -0.346 175.967 176.300 0.022 0.000 1.072 168 D CA -0.765 53.234 54.000 -0.003 0.000 0.929 168 D CB 1.550 42.352 40.800 0.004 0.000 1.182 168 D HN 0.211 nan 8.370 nan 0.000 0.433 169 I N 1.272 121.870 120.570 0.046 0.000 2.371 169 I HA 0.097 4.285 4.170 0.030 0.000 0.282 169 I C 0.209 176.392 176.117 0.109 0.000 1.031 169 I CA -0.032 61.328 61.300 0.101 0.000 1.180 169 I CB 1.392 39.493 38.000 0.169 0.000 1.336 169 I HN 0.385 nan 8.210 nan 0.000 0.467 170 D N 3.220 123.672 120.400 0.088 0.000 2.348 170 D HA 0.099 4.757 4.640 0.030 0.000 0.283 170 D C 0.192 176.535 176.300 0.070 0.000 1.096 170 D CA 0.385 54.434 54.000 0.081 0.000 0.863 170 D CB 0.833 41.669 40.800 0.059 0.000 1.465 170 D HN 0.592 nan 8.370 nan 0.000 0.515 171 E N -0.824 119.406 120.200 0.050 0.000 2.378 171 E HA 0.385 4.753 4.350 0.030 0.000 0.265 171 E C -2.264 174.335 176.600 -0.002 0.000 0.932 171 E CA -1.777 54.638 56.400 0.026 0.000 0.795 171 E CB 1.967 31.676 29.700 0.014 0.000 1.296 171 E HN -0.301 nan 8.360 nan 0.000 0.438 172 P HA -0.285 nan 4.420 nan 0.000 0.216 172 P C 1.294 178.537 177.300 -0.094 0.000 1.157 172 P CA 2.009 65.047 63.100 -0.103 0.000 0.880 172 P CB 0.063 31.703 31.700 -0.100 0.000 0.791 173 E N -0.183 119.988 120.200 -0.050 0.000 2.209 173 E HA -0.238 4.130 4.350 0.030 0.000 0.196 173 E C 0.938 177.533 176.600 -0.009 0.000 0.993 173 E CA 1.272 57.653 56.400 -0.031 0.000 0.819 173 E CB -0.575 29.116 29.700 -0.014 0.000 0.745 173 E HN 0.192 nan 8.360 nan 0.000 0.477 174 D N 0.723 121.125 120.400 0.002 0.000 2.269 174 D HA -0.082 4.576 4.640 0.030 0.000 0.208 174 D C 2.027 178.358 176.300 0.053 0.000 0.963 174 D CA 0.593 54.614 54.000 0.035 0.000 0.864 174 D CB -0.049 40.781 40.800 0.051 0.000 0.936 174 D HN 0.330 nan 8.370 nan 0.000 0.505 175 L N 0.230 121.452 121.223 -0.002 0.000 2.217 175 L HA -0.086 4.272 4.340 0.030 0.000 0.211 175 L C 2.384 179.241 176.870 -0.021 0.000 1.107 175 L CA 0.280 55.102 54.840 -0.029 0.000 0.783 175 L CB -0.289 41.648 42.059 -0.203 0.000 0.919 175 L HN -0.072 nan 8.230 nan 0.000 0.442 176 V N -0.068 119.828 119.914 -0.030 0.000 2.282 176 V HA -0.288 3.850 4.120 0.030 0.000 0.249 176 V C 2.554 178.685 176.094 0.061 0.000 1.057 176 V CA 1.828 64.129 62.300 0.003 0.000 1.032 176 V CB -0.498 31.328 31.823 0.005 0.000 0.645 176 V HN 0.466 nan 8.190 nan 0.000 0.447 177 E N -0.315 119.958 120.200 0.122 0.000 2.106 177 E HA -0.158 4.210 4.350 0.030 0.000 0.192 177 E C 2.122 178.867 176.600 0.241 0.000 0.984 177 E CA 0.864 57.416 56.400 0.253 0.000 0.806 177 E CB -0.478 29.387 29.700 0.275 0.000 0.750 177 E HN 0.450 nan 8.360 nan 0.000 0.458 178 L N 1.145 122.473 121.223 0.174 0.000 2.012 178 L HA -0.143 4.215 4.340 0.030 0.000 0.210 178 L C 2.276 179.222 176.870 0.126 0.000 1.073 178 L CA 1.464 56.408 54.840 0.174 0.000 0.748 178 L CB -0.772 41.405 42.059 0.196 0.000 0.891 178 L HN 0.072 nan 8.230 nan 0.000 0.431 179 L N -1.161 120.111 121.223 0.081 0.000 2.012 179 L HA -0.261 4.097 4.340 0.030 0.000 0.210 179 L C 2.522 179.390 176.870 -0.004 0.000 1.073 179 L CA 1.163 56.031 54.840 0.045 0.000 0.748 179 L CB -0.550 41.527 42.059 0.030 0.000 0.891 179 L HN 0.284 nan 8.230 nan 0.000 0.431 180 I N -0.680 119.854 120.570 -0.059 0.000 2.202 180 I HA -0.281 3.907 4.170 0.030 0.000 0.242 180 I C 2.020 177.957 176.117 -0.301 0.000 1.091 180 I CA 1.957 63.114 61.300 -0.237 0.000 1.368 180 I CB -0.930 36.810 38.000 -0.433 0.000 1.058 180 I HN 0.386 nan 8.210 nan 0.000 0.410 181 H N -0.679 118.431 119.070 0.067 0.000 2.740 181 H HA 0.294 4.866 4.556 0.026 0.000 0.265 181 H C 1.167 176.540 175.328 0.075 0.000 0.978 181 H CA 0.202 56.288 56.048 0.063 0.000 1.198 181 H CB 0.300 30.118 29.762 0.094 0.000 1.467 181 H HN 0.257 nan 8.280 nan 0.000 0.511 182 G N 0.062 108.963 108.800 0.168 0.000 2.511 182 G HA2 0.557 4.534 3.960 0.030 0.000 0.316 182 G HA3 0.557 4.534 3.960 0.030 0.000 0.316 182 G C -0.781 174.181 174.900 0.104 0.000 1.210 182 G CA -0.577 44.610 45.100 0.145 0.000 0.969 182 G HN 0.090 nan 8.290 nan 0.000 0.492 183 K N -1.085 119.373 120.400 0.096 0.000 2.469 183 K HA 0.666 5.003 4.320 0.030 0.000 0.254 183 K C 0.050 176.697 176.600 0.077 0.000 0.939 183 K CA 0.329 56.661 56.287 0.075 0.000 0.812 183 K CB 2.406 34.943 32.500 0.061 0.000 1.301 183 K HN 1.351 nan 8.250 nan 0.000 0.433 184 G N 0.395 109.238 108.800 0.073 0.000 2.483 184 G HA2 -0.015 3.963 3.960 0.030 0.000 0.521 184 G HA3 -0.015 3.963 3.960 0.030 0.000 0.521 184 G C 0.326 175.282 174.900 0.094 0.000 1.278 184 G CA -0.270 44.871 45.100 0.069 0.000 0.965 184 G HN 0.630 nan 8.290 nan 0.000 0.504 185 A N -0.750 122.121 122.820 0.085 0.000 1.930 185 A HA 0.426 4.764 4.320 0.030 0.000 0.217 185 A C 2.891 180.584 177.584 0.182 0.000 1.175 185 A CA 3.258 55.361 52.037 0.110 0.000 0.627 185 A CB -0.915 18.127 19.000 0.071 0.000 0.815 185 A HN 2.393 nan 8.150 nan 0.000 0.443 186 A N -0.137 122.785 122.820 0.170 0.000 1.873 186 A HA -0.125 4.213 4.320 0.030 0.000 0.215 186 A C 2.174 180.006 177.584 0.413 0.000 1.186 186 A CA 1.817 54.032 52.037 0.295 0.000 0.616 186 A CB -0.428 18.648 19.000 0.125 0.000 0.823 186 A HN 0.399 nan 8.150 nan 0.000 0.442 187 K N 0.028 120.590 120.400 0.270 0.000 2.032 187 K HA -0.210 4.128 4.320 0.030 0.000 0.209 187 K C 1.210 177.927 176.600 0.194 0.000 1.048 187 K CA 1.935 58.355 56.287 0.221 0.000 0.927 187 K CB -0.447 32.146 32.500 0.155 0.000 0.712 187 K HN 0.420 nan 8.250 nan 0.000 0.441 188 D N -0.382 120.125 120.400 0.178 0.000 2.178 188 D HA -0.176 4.481 4.640 0.030 0.000 0.201 188 D C 1.764 178.160 176.300 0.159 0.000 0.980 188 D CA 0.846 54.929 54.000 0.138 0.000 0.842 188 D CB -0.404 40.465 40.800 0.116 0.000 0.948 188 D HN 0.308 nan 8.370 nan 0.000 0.472 189 Y N 1.475 121.843 120.300 0.113 0.000 2.114 189 Y HA -0.195 4.366 4.550 0.018 0.000 0.284 189 Y C 2.157 178.102 175.900 0.075 0.000 1.143 189 Y CA 1.272 59.435 58.100 0.105 0.000 1.135 189 Y CB -0.138 38.431 38.460 0.181 0.000 0.980 189 Y HN -0.167 nan 8.280 nan 0.000 0.499 190 I N 0.743 121.418 120.570 0.175 0.000 2.179 190 I HA -0.283 3.905 4.170 0.030 0.000 0.242 190 I C 2.412 178.605 176.117 0.126 0.000 1.088 190 I CA 1.710 63.080 61.300 0.116 0.000 1.357 190 I CB -1.420 36.627 38.000 0.078 0.000 1.051 190 I HN 0.400 nan 8.210 nan 0.000 0.409 191 E N 0.889 121.147 120.200 0.097 0.000 2.209 191 E HA -0.215 4.153 4.350 0.030 0.000 0.196 191 E C 2.159 178.761 176.600 0.004 0.000 0.993 191 E CA 1.530 57.970 56.400 0.067 0.000 0.819 191 E CB 0.137 29.872 29.700 0.059 0.000 0.745 191 E HN 0.534 nan 8.360 nan 0.000 0.477 192 S N -0.409 115.260 115.700 -0.052 0.000 2.515 192 S HA -0.038 4.450 4.470 0.030 0.000 0.231 192 S C 1.451 175.924 174.600 -0.211 0.000 0.987 192 S CA 0.581 58.708 58.200 -0.121 0.000 0.936 192 S CB 0.142 63.260 63.200 -0.137 0.000 0.766 192 S HN 0.160 nan 8.310 nan 0.000 0.528 193 K N -0.888 119.352 120.400 -0.265 0.000 2.474 193 K HA 0.376 4.714 4.320 0.030 0.000 0.204 193 K C -0.696 175.441 176.600 -0.771 0.000 1.220 193 K CA 0.104 56.061 56.287 -0.550 0.000 0.966 193 K CB 0.617 32.684 32.500 -0.722 0.000 1.049 193 K HN 0.342 nan 8.250 nan 0.000 0.554 194 F N 0.973 120.868 119.950 -0.092 0.000 2.629 194 F HA 0.471 5.012 4.527 0.023 0.000 0.316 194 F C -0.390 175.383 175.800 -0.046 0.000 1.081 194 F CA -1.308 56.654 58.000 -0.064 0.000 0.954 194 F CB 1.472 40.435 39.000 -0.062 0.000 1.337 194 F HN -0.293 nan 8.300 nan 0.000 0.474 195 R N 0.636 121.247 120.500 0.185 0.000 2.888 195 R HA 0.791 5.149 4.340 0.030 0.000 0.266 195 R C -1.752 174.599 176.300 0.085 0.000 1.020 195 R CA -1.087 55.072 56.100 0.097 0.000 0.963 195 R CB 1.551 31.881 30.300 0.049 0.000 1.197 195 R HN 0.529 nan 8.270 nan 0.000 0.481 196 L N 1.014 122.264 121.223 0.045 0.000 2.349 196 L HA 0.365 4.723 4.340 0.030 0.000 0.275 196 L C 0.134 177.016 176.870 0.021 0.000 1.115 196 L CA -0.139 54.715 54.840 0.024 0.000 0.820 196 L CB 0.857 42.921 42.059 0.007 0.000 1.135 196 L HN 0.733 nan 8.230 nan 0.000 0.445 197 E N 2.105 122.316 120.200 0.018 0.000 2.293 197 E HA 0.446 4.814 4.350 0.030 0.000 0.270 197 E C -1.659 174.947 176.600 0.010 0.000 0.879 197 E CA -0.766 55.643 56.400 0.015 0.000 0.756 197 E CB 2.335 32.047 29.700 0.020 0.000 1.208 197 E HN 0.276 nan 8.360 nan 0.000 0.428 198 V N 5.642 125.560 119.914 0.007 0.000 2.385 198 V HA 0.190 4.328 4.120 0.030 0.000 0.269 198 V C 0.684 176.782 176.094 0.006 0.000 1.043 198 V CA 0.191 62.494 62.300 0.006 0.000 0.906 198 V CB 0.802 32.627 31.823 0.004 0.000 0.995 198 V HN 0.817 nan 8.190 nan 0.000 0.467 199 K N 3.647 124.051 120.400 0.007 0.000 2.412 199 K HA 0.331 4.669 4.320 0.030 0.000 0.201 199 K C 0.711 177.315 176.600 0.006 0.000 1.275 199 K CA -0.323 55.968 56.287 0.006 0.000 0.910 199 K CB 0.386 32.890 32.500 0.007 0.000 1.346 199 K HN 0.221 nan 8.250 nan 0.000 0.490 200 K N 1.569 121.973 120.400 0.006 0.000 3.129 200 K HA 0.206 4.544 4.320 0.030 0.000 0.224 200 K C 0.038 176.642 176.600 0.006 0.000 1.249 200 K CA 0.286 56.577 56.287 0.006 0.000 1.177 200 K CB 0.568 33.071 32.500 0.006 0.000 1.393 200 K HN 0.638 nan 8.250 nan 0.000 0.459 201 G N 2.695 111.498 108.800 0.006 0.000 2.233 201 G HA2 -0.337 3.641 3.960 0.030 0.000 0.270 201 G HA3 -0.337 3.641 3.960 0.030 0.000 0.270 201 G C 0.026 174.930 174.900 0.008 0.000 1.011 201 G CA 0.715 45.819 45.100 0.006 0.000 0.762 201 G HN 0.520 nan 8.290 nan 0.000 0.511 202 R N -1.295 119.210 120.500 0.008 0.000 2.854 202 R HA 0.728 5.086 4.340 0.030 0.000 0.271 202 R C -0.477 175.828 176.300 0.008 0.000 0.994 202 R CA -0.996 55.110 56.100 0.010 0.000 0.945 202 R CB 1.672 31.980 30.300 0.012 0.000 1.194 202 R HN 0.141 nan 8.270 nan 0.000 0.476 203 V N 0.955 120.874 119.914 0.009 0.000 2.530 203 V HA 0.530 4.667 4.120 0.030 0.000 0.282 203 V C 0.658 176.755 176.094 0.004 0.000 1.048 203 V CA 0.142 62.446 62.300 0.006 0.000 0.997 203 V CB 1.108 32.935 31.823 0.006 0.000 0.987 203 V HN 0.955 nan 8.190 nan 0.000 0.477 204 G N 3.239 112.041 108.800 0.003 0.000 2.612 204 G HA2 0.618 4.596 3.960 0.030 0.000 0.298 204 G HA3 0.618 4.596 3.960 0.030 0.000 0.298 204 G C -1.663 173.234 174.900 -0.005 0.000 1.336 204 G CA -0.856 44.242 45.100 -0.003 0.000 0.953 204 G HN 0.648 nan 8.290 nan 0.000 0.482 205 L N 1.842 123.048 121.223 -0.030 0.000 2.290 205 L HA 0.695 5.053 4.340 0.030 0.000 0.284 205 L C 0.065 176.961 176.870 0.044 0.000 1.078 205 L CA -0.397 54.417 54.840 -0.043 0.000 0.815 205 L CB 1.284 43.221 42.059 -0.204 0.000 1.162 205 L HN 0.533 nan 8.230 nan 0.000 0.435 206 V N 3.211 123.216 119.914 0.152 0.000 2.789 206 V HA 0.756 4.894 4.120 0.030 0.000 0.311 206 V C -2.710 173.565 176.094 0.302 0.000 1.073 206 V CA -2.210 60.203 62.300 0.187 0.000 0.921 206 V CB 1.539 33.415 31.823 0.089 0.000 1.009 206 V HN 0.623 nan 8.190 nan 0.000 0.426 207 P HA 0.437 nan 4.420 nan 0.000 0.274 207 P C -0.350 176.893 177.300 -0.094 0.000 1.237 207 P CA -0.306 62.748 63.100 -0.077 0.000 0.793 207 P CB 0.660 32.283 31.700 -0.128 0.000 0.977 208 L N 0.000 121.109 121.223 -0.190 0.000 2.949 208 L HA 0.000 4.358 4.340 0.030 0.000 0.249 208 L CA 0.000 54.767 54.840 -0.121 0.000 0.813 208 L CB 0.000 41.977 42.059 -0.137 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502