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 1prx_1_B DATA FIRST_RESID 2 DATA SEQUENCE PGGLLLGDVA PNFEANTTVG RIRFHDFLGD SWGILFSHPR DFTPVXTTEL DATA SEQUENCE GRAAKLAPEF AKRNVKLIAL SIDSVEDHLA WSKDINAYNS EEPTEKLPFP DATA SEQUENCE IIDDRNRELA ILLGMLDPAE XXXXXMPVTA RVVFVFGPDK KLKLSILYPA DATA SEQUENCE TTGRNFDEIL RVVISLQLTA EKRVATPVDW KDGDSVMVLP TIPEEEAKKL DATA SEQUENCE FPKGVFTKEL PSGKKYLRYT PQP 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.277 177.300 -0.038 0.000 1.155 2 P CA 0.000 63.063 63.100 -0.061 0.000 0.800 2 P CB 0.000 31.652 31.700 -0.080 0.000 0.726 3 G N -1.099 107.683 108.800 -0.030 0.000 2.553 3 G HA2 0.419 4.377 3.960 -0.005 0.000 0.278 3 G HA3 0.419 4.377 3.960 -0.005 0.000 0.278 3 G C 0.765 175.752 174.900 0.146 0.000 1.349 3 G CA 0.023 45.200 45.100 0.128 0.000 1.037 3 G HN 0.598 nan 8.290 nan 0.000 0.508 4 G N -1.549 107.357 108.800 0.177 0.000 2.920 4 G HA2 0.286 4.243 3.960 -0.005 0.000 0.208 4 G HA3 0.286 4.243 3.960 -0.005 0.000 0.208 4 G C 0.289 175.258 174.900 0.116 0.000 1.159 4 G CA 0.104 45.272 45.100 0.112 0.000 0.784 4 G HN 0.241 nan 8.290 nan 0.000 0.535 5 L N 0.359 121.685 121.223 0.172 0.000 2.343 5 L HA 0.541 4.878 4.340 -0.005 0.000 0.275 5 L C 0.259 177.205 176.870 0.128 0.000 1.056 5 L CA -0.609 54.324 54.840 0.156 0.000 0.804 5 L CB 1.654 43.843 42.059 0.216 0.000 1.203 5 L HN -0.111 nan 8.230 nan 0.000 0.440 6 L N 1.548 122.829 121.223 0.096 0.000 2.376 6 L HA 0.504 4.841 4.340 -0.005 0.000 0.267 6 L C -0.229 176.682 176.870 0.068 0.000 1.035 6 L CA -1.039 53.841 54.840 0.066 0.000 0.800 6 L CB 0.940 43.027 42.059 0.048 0.000 1.290 6 L HN 0.344 nan 8.230 nan 0.000 0.462 7 L N 0.965 122.214 121.223 0.043 0.000 2.455 7 L HA 0.177 4.514 4.340 -0.005 0.000 0.272 7 L C 1.104 177.998 176.870 0.040 0.000 1.174 7 L CA 0.830 55.692 54.840 0.037 0.000 0.869 7 L CB 0.374 42.444 42.059 0.019 0.000 1.130 7 L HN 0.995 nan 8.230 nan 0.000 0.474 8 G N 1.800 110.628 108.800 0.047 0.000 2.213 8 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.236 8 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.236 8 G C 0.057 174.990 174.900 0.055 0.000 0.991 8 G CA -0.380 44.744 45.100 0.039 0.000 0.629 8 G HN 0.591 nan 8.290 nan 0.000 0.517 9 D N 0.588 121.038 120.400 0.083 0.000 2.390 9 D HA 0.408 5.045 4.640 -0.005 0.000 0.249 9 D C 0.642 177.020 176.300 0.130 0.000 1.144 9 D CA 0.117 54.176 54.000 0.099 0.000 0.880 9 D CB 1.878 42.748 40.800 0.116 0.000 1.182 9 D HN 0.471 nan 8.370 nan 0.000 0.451 10 V N 2.244 122.213 119.914 0.092 0.000 2.530 10 V HA 0.458 4.575 4.120 -0.005 0.000 0.282 10 V C 0.133 176.293 176.094 0.109 0.000 1.048 10 V CA -0.680 61.665 62.300 0.076 0.000 0.997 10 V CB 0.655 32.501 31.823 0.040 0.000 0.987 10 V HN 0.648 nan 8.190 nan 0.000 0.477 11 A N 8.162 131.018 122.820 0.059 0.000 2.531 11 A HA 0.475 4.792 4.320 -0.005 0.000 0.236 11 A C -2.304 175.394 177.584 0.189 0.000 1.062 11 A CA -0.860 51.185 52.037 0.012 0.000 0.760 11 A CB -0.461 18.244 19.000 -0.491 0.000 0.995 11 A HN 0.853 nan 8.150 nan 0.000 0.501 12 P HA 0.062 nan 4.420 nan 0.000 0.271 12 P C -0.351 177.005 177.300 0.093 0.000 1.226 12 P CA -0.011 63.169 63.100 0.134 0.000 0.765 12 P CB 0.367 32.169 31.700 0.169 0.000 0.835 13 N N 4.007 122.593 118.700 -0.189 0.000 3.245 13 N HA 0.081 4.818 4.740 -0.005 0.000 0.296 13 N C -0.779 174.592 175.510 -0.233 0.000 1.254 13 N CA -0.412 52.345 53.050 -0.488 0.000 1.190 13 N CB -0.967 36.993 38.487 -0.877 0.000 1.460 13 N HN 0.185 nan 8.380 nan 0.000 0.538 14 F N -0.573 119.344 119.950 -0.055 0.000 2.380 14 F HA 0.561 5.085 4.527 -0.005 0.000 0.325 14 F C 0.601 176.388 175.800 -0.021 0.000 1.136 14 F CA -0.890 57.068 58.000 -0.069 0.000 1.171 14 F CB 0.672 39.595 39.000 -0.128 0.000 1.230 14 F HN -0.041 nan 8.300 nan 0.000 0.554 15 E N 1.252 121.571 120.200 0.199 0.000 2.166 15 E HA 0.682 5.029 4.350 -0.005 0.000 0.275 15 E C -1.254 175.471 176.600 0.208 0.000 0.941 15 E CA -0.703 55.774 56.400 0.129 0.000 0.784 15 E CB 1.770 31.509 29.700 0.066 0.000 1.115 15 E HN 0.987 nan 8.360 nan 0.000 0.399 16 A N 4.119 127.054 122.820 0.191 0.000 2.609 16 A HA 0.407 4.725 4.320 -0.005 0.000 0.291 16 A C -1.108 176.545 177.584 0.115 0.000 1.096 16 A CA -0.790 51.344 52.037 0.163 0.000 0.684 16 A CB 1.416 20.550 19.000 0.223 0.000 1.282 16 A HN 0.671 nan 8.150 nan 0.000 0.412 17 N N 0.152 118.906 118.700 0.091 0.000 2.430 17 N HA 0.638 5.375 4.740 -0.005 0.000 0.292 17 N C -0.195 175.376 175.510 0.102 0.000 1.051 17 N CA 0.462 53.562 53.050 0.083 0.000 0.917 17 N CB 1.368 39.892 38.487 0.062 0.000 1.164 17 N HN 0.909 nan 8.380 nan 0.000 0.484 18 T N -1.181 113.434 114.554 0.101 0.000 2.773 18 T HA 0.227 4.574 4.350 -0.005 0.000 0.278 18 T C 1.435 176.205 174.700 0.118 0.000 1.011 18 T CA -0.352 61.821 62.100 0.122 0.000 1.014 18 T CB 0.798 69.719 68.868 0.088 0.000 1.293 18 T HN 0.497 nan 8.240 nan 0.000 0.554 19 T N -0.738 113.891 114.554 0.126 0.000 2.929 19 T HA -0.078 4.269 4.350 -0.005 0.000 0.271 19 T C 1.809 176.552 174.700 0.070 0.000 1.085 19 T CA 1.417 63.577 62.100 0.100 0.000 1.125 19 T CB -0.852 68.061 68.868 0.075 0.000 0.874 19 T HN 0.969 nan 8.240 nan 0.000 0.494 20 V N -2.487 117.472 119.914 0.075 0.000 3.621 20 V HA 0.720 4.837 4.120 -0.005 0.000 0.285 20 V C 0.953 177.092 176.094 0.075 0.000 1.346 20 V CA -0.009 62.335 62.300 0.073 0.000 1.104 20 V CB -0.774 31.104 31.823 0.092 0.000 0.913 20 V HN 0.890 nan 8.190 nan 0.000 0.432 21 G N 0.710 109.555 108.800 0.076 0.000 2.353 21 G HA2 0.068 4.025 3.960 -0.005 0.000 0.615 21 G HA3 0.068 4.025 3.960 -0.005 0.000 0.615 21 G C -0.947 173.999 174.900 0.076 0.000 1.280 21 G CA -0.782 44.360 45.100 0.070 0.000 1.000 21 G HN 0.528 nan 8.290 nan 0.000 0.516 22 R N -0.536 120.005 120.500 0.069 0.000 2.643 22 R HA 0.627 4.964 4.340 -0.005 0.000 0.270 22 R C 0.786 177.135 176.300 0.081 0.000 1.061 22 R CA 0.617 56.759 56.100 0.070 0.000 1.107 22 R CB 0.300 30.634 30.300 0.057 0.000 0.999 22 R HN 1.047 nan 8.270 nan 0.000 0.460 23 I N -2.682 117.939 120.570 0.085 0.000 2.913 23 I HA 0.551 4.718 4.170 -0.005 0.000 0.302 23 I C -0.949 175.206 176.117 0.062 0.000 1.246 23 I CA -1.281 60.075 61.300 0.093 0.000 1.010 23 I CB 2.662 40.721 38.000 0.099 0.000 1.259 23 I HN 0.369 nan 8.210 nan 0.000 0.434 24 R N 3.071 123.597 120.500 0.044 0.000 2.343 24 R HA 0.361 4.698 4.340 -0.005 0.000 0.320 24 R C 0.045 176.326 176.300 -0.032 0.000 0.956 24 R CA -0.776 55.307 56.100 -0.028 0.000 0.836 24 R CB 1.602 31.886 30.300 -0.027 0.000 1.151 24 R HN 0.707 nan 8.270 nan 0.000 0.450 25 F N 2.793 122.460 119.950 -0.473 0.000 2.063 25 F HA -0.289 4.235 4.527 -0.005 0.000 0.298 25 F C 1.868 177.607 175.800 -0.101 0.000 1.109 25 F CA 2.019 59.708 58.000 -0.519 0.000 1.212 25 F CB -0.116 38.143 39.000 -1.235 0.000 0.973 25 F HN 0.650 nan 8.300 nan 0.000 0.480 26 H N -1.328 117.546 119.070 -0.326 0.000 2.389 26 H HA -0.135 4.419 4.556 -0.004 0.000 0.299 26 H C 1.732 176.924 175.328 -0.227 0.000 1.081 26 H CA 0.812 56.658 56.048 -0.336 0.000 1.345 26 H CB -0.030 29.596 29.762 -0.228 0.000 1.393 26 H HN 0.251 nan 8.280 nan 0.000 0.520 27 D N 0.759 121.160 120.400 0.001 0.000 2.097 27 D HA -0.165 4.472 4.640 -0.005 0.000 0.195 27 D C 1.906 178.196 176.300 -0.017 0.000 0.989 27 D CA 0.745 54.740 54.000 -0.008 0.000 0.827 27 D CB -0.699 40.112 40.800 0.018 0.000 0.966 27 D HN 0.252 nan 8.370 nan 0.000 0.456 28 F N 1.321 121.212 119.950 -0.098 0.000 2.120 28 F HA -0.174 4.350 4.527 -0.005 0.000 0.300 28 F C 1.992 177.720 175.800 -0.120 0.000 1.095 28 F CA 1.327 59.286 58.000 -0.069 0.000 1.249 28 F CB -0.251 38.742 39.000 -0.011 0.000 0.995 28 F HN -0.093 nan 8.300 nan 0.000 0.480 29 L N -0.247 120.814 121.223 -0.271 0.000 2.056 29 L HA 0.038 4.375 4.340 -0.005 0.000 0.207 29 L C 2.270 178.951 176.870 -0.315 0.000 1.078 29 L CA 0.750 55.364 54.840 -0.376 0.000 0.749 29 L CB -1.574 40.215 42.059 -0.450 0.000 0.901 29 L HN 0.512 nan 8.230 nan 0.000 0.433 30 G N 0.649 109.300 108.800 -0.249 0.000 2.660 30 G HA2 -0.383 3.574 3.960 -0.005 0.000 0.321 30 G HA3 -0.383 3.574 3.960 -0.005 0.000 0.321 30 G C 0.297 175.085 174.900 -0.185 0.000 1.246 30 G CA 0.669 45.657 45.100 -0.186 0.000 1.000 30 G HN 0.380 nan 8.290 nan 0.000 0.550 31 D N 1.455 121.768 120.400 -0.144 0.000 2.388 31 D HA 0.414 5.051 4.640 -0.005 0.000 0.221 31 D C 0.614 176.857 176.300 -0.094 0.000 1.133 31 D CA 0.618 54.545 54.000 -0.121 0.000 0.831 31 D CB 0.470 41.224 40.800 -0.076 0.000 0.962 31 D HN 0.308 nan 8.370 nan 0.000 0.502 32 S N -0.127 115.509 115.700 -0.107 0.000 2.681 32 S HA 0.434 4.901 4.470 -0.005 0.000 0.299 32 S C -0.119 174.478 174.600 -0.005 0.000 1.113 32 S CA -0.827 57.369 58.200 -0.005 0.000 1.013 32 S CB 1.394 64.581 63.200 -0.023 0.000 1.076 32 S HN 0.103 nan 8.310 nan 0.000 0.534 33 W N 0.877 122.168 121.300 -0.016 0.000 2.129 33 W HA 0.556 5.212 4.660 -0.007 0.000 0.349 33 W C 0.809 177.352 176.519 0.039 0.000 1.279 33 W CA 0.231 57.588 57.345 0.021 0.000 1.306 33 W CB 0.325 29.812 29.460 0.045 0.000 1.140 33 W HN 0.769 nan 8.180 nan 0.000 0.613 34 G N 1.136 110.131 108.800 0.325 0.000 2.719 34 G HA2 0.694 4.651 3.960 -0.005 0.000 0.298 34 G HA3 0.694 4.651 3.960 -0.005 0.000 0.298 34 G C -1.978 173.099 174.900 0.295 0.000 1.411 34 G CA -0.867 44.418 45.100 0.307 0.000 0.991 34 G HN 0.362 nan 8.290 nan 0.000 0.509 35 I N 2.024 122.693 120.570 0.165 0.000 2.410 35 I HA 0.288 4.455 4.170 -0.005 0.000 0.286 35 I C -0.937 175.119 176.117 -0.100 0.000 1.009 35 I CA -0.779 60.451 61.300 -0.117 0.000 1.111 35 I CB 2.042 39.769 38.000 -0.455 0.000 1.262 35 I HN 0.279 nan 8.210 nan 0.000 0.443 36 L N 7.825 129.046 121.223 -0.002 0.000 2.262 36 L HA 0.535 4.872 4.340 -0.005 0.000 0.288 36 L C -1.269 175.568 176.870 -0.056 0.000 1.035 36 L CA 0.196 55.124 54.840 0.146 0.000 0.820 36 L CB 0.376 42.685 42.059 0.417 0.000 1.204 36 L HN 0.222 nan 8.230 nan 0.000 0.424 37 F N 3.046 123.033 119.950 0.062 0.000 2.410 37 F HA 0.516 5.041 4.527 -0.004 0.000 0.349 37 F C 0.784 176.551 175.800 -0.054 0.000 1.117 37 F CA -0.213 57.763 58.000 -0.040 0.000 1.104 37 F CB 1.519 40.526 39.000 0.010 0.000 1.122 37 F HN 0.420 nan 8.300 nan 0.000 0.483 38 S N 3.008 118.685 115.700 -0.038 0.000 2.525 38 S HA 0.521 4.988 4.470 -0.005 0.000 0.290 38 S C -0.855 173.534 174.600 -0.351 0.000 1.152 38 S CA -0.707 57.457 58.200 -0.060 0.000 1.072 38 S CB 0.762 63.967 63.200 0.009 0.000 1.027 38 S HN 0.489 nan 8.310 nan 0.000 0.500 39 H N 1.130 120.286 119.070 0.143 0.000 2.806 39 H HA 0.253 4.806 4.556 -0.005 0.000 0.367 39 H C -2.309 173.081 175.328 0.103 0.000 1.136 39 H CA -1.706 54.430 56.048 0.147 0.000 1.178 39 H CB 1.848 31.751 29.762 0.236 0.000 1.718 39 H HN 0.267 nan 8.280 nan 0.000 0.540 40 P HA -0.037 nan 4.420 nan 0.000 0.215 40 P C 0.208 177.548 177.300 0.067 0.000 1.157 40 P CA 1.238 64.395 63.100 0.095 0.000 0.859 40 P CB 0.645 32.386 31.700 0.068 0.000 0.786 41 R N -1.621 118.895 120.500 0.026 0.000 2.752 41 R HA 0.302 4.639 4.340 -0.005 0.000 0.271 41 R C -0.957 175.116 176.300 -0.378 0.000 1.026 41 R CA -0.715 55.333 56.100 -0.086 0.000 0.901 41 R CB 0.307 30.559 30.300 -0.079 0.000 1.243 41 R HN -0.119 nan 8.270 nan 0.000 0.463 42 D N 0.057 120.094 120.400 -0.604 0.000 2.411 42 D HA 0.322 4.959 4.640 -0.005 0.000 0.251 42 D C 0.043 175.539 176.300 -1.341 0.000 1.201 42 D CA 0.022 53.021 54.000 -1.668 0.000 0.996 42 D CB 0.134 40.280 40.800 -1.090 0.000 1.101 42 D HN 0.376 nan 8.370 nan 0.000 0.504 43 F N -1.247 117.547 119.950 -1.927 0.000 2.943 43 F HA -0.229 4.295 4.527 -0.004 0.000 0.258 43 F C 0.586 176.171 175.800 -0.358 0.000 0.995 43 F CA 0.484 58.032 58.000 -0.754 0.000 0.896 43 F CB -2.056 36.708 39.000 -0.394 0.000 0.821 43 F HN 0.059 nan 8.300 nan 0.000 0.828 44 T N 0.246 114.699 114.554 -0.169 0.000 2.861 44 T HA 0.487 4.834 4.350 -0.005 0.000 0.287 44 T C -1.036 173.734 174.700 0.116 0.000 1.003 44 T CA -1.654 60.444 62.100 -0.003 0.000 0.977 44 T CB 1.835 70.681 68.868 -0.038 0.000 0.996 44 T HN -0.077 nan 8.240 nan 0.000 0.448 45 P HA -0.140 nan 4.420 nan 0.000 0.203 45 P C 1.011 178.348 177.300 0.063 0.000 1.087 45 P CA 1.019 64.164 63.100 0.075 0.000 0.952 45 P CB -0.415 31.323 31.700 0.063 0.000 0.758 49 T N 1.307 115.608 114.554 -0.423 0.000 2.867 49 T HA -0.010 4.337 4.350 -0.005 0.000 0.268 49 T C 1.517 176.087 174.700 -0.217 0.000 1.057 49 T CA 1.725 63.524 62.100 -0.501 0.000 1.136 49 T CB -0.258 68.497 68.868 -0.188 0.000 0.874 49 T HN 0.465 nan 8.240 nan 0.000 0.466 50 E N 0.501 120.637 120.200 -0.105 0.000 2.072 50 E HA 0.032 4.379 4.350 -0.005 0.000 0.190 50 E C 1.991 178.441 176.600 -0.251 0.000 0.982 50 E CA 0.616 57.004 56.400 -0.021 0.000 0.803 50 E CB -0.137 29.708 29.700 0.241 0.000 0.755 50 E HN 0.256 nan 8.360 nan 0.000 0.453 51 L N 0.248 121.291 121.223 -0.300 0.000 2.156 51 L HA 0.007 4.345 4.340 -0.005 0.000 0.208 51 L C 2.265 178.999 176.870 -0.228 0.000 1.095 51 L CA 1.552 56.201 54.840 -0.319 0.000 0.770 51 L CB -0.999 40.756 42.059 -0.506 0.000 0.914 51 L HN 0.134 nan 8.230 nan 0.000 0.439 52 G N -1.221 107.438 108.800 -0.235 0.000 2.408 52 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.217 52 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.217 52 G C 1.832 176.693 174.900 -0.066 0.000 1.150 52 G CA 0.690 45.758 45.100 -0.054 0.000 0.776 52 G HN 0.239 nan 8.290 nan 0.000 0.542 53 R N 1.170 121.554 120.500 -0.194 0.000 2.075 53 R HA 0.181 4.518 4.340 -0.005 0.000 0.232 53 R C 2.718 178.713 176.300 -0.509 0.000 1.126 53 R CA 1.720 57.618 56.100 -0.338 0.000 0.963 53 R CB -0.930 29.081 30.300 -0.482 0.000 0.858 53 R HN 0.203 nan 8.270 nan 0.000 0.435 54 A N 0.287 122.666 122.820 -0.734 0.000 1.933 54 A HA -0.042 4.275 4.320 -0.005 0.000 0.218 54 A C 2.347 179.934 177.584 0.006 0.000 1.175 54 A CA 1.782 53.519 52.037 -0.499 0.000 0.628 54 A CB -0.989 17.612 19.000 -0.665 0.000 0.814 54 A HN 0.482 nan 8.150 nan 0.000 0.444 55 A N -0.377 122.510 122.820 0.111 0.000 1.898 55 A HA -0.118 4.199 4.320 -0.005 0.000 0.216 55 A C 2.110 179.745 177.584 0.086 0.000 1.181 55 A CA 1.640 53.789 52.037 0.187 0.000 0.620 55 A CB -0.324 18.683 19.000 0.011 0.000 0.819 55 A HN 0.361 nan 8.150 nan 0.000 0.442 56 K N -0.904 119.504 120.400 0.015 0.000 2.097 56 K HA -0.015 4.302 4.320 -0.005 0.000 0.205 56 K C 1.431 178.056 176.600 0.042 0.000 1.050 56 K CA 0.804 57.096 56.287 0.009 0.000 0.938 56 K CB -0.358 32.127 32.500 -0.025 0.000 0.718 56 K HN 0.380 nan 8.250 nan 0.000 0.442 57 L N 0.664 121.928 121.223 0.069 0.000 2.558 57 L HA 0.131 4.468 4.340 -0.005 0.000 0.225 57 L C 1.968 179.006 176.870 0.280 0.000 1.128 57 L CA 0.494 55.418 54.840 0.140 0.000 0.868 57 L CB -0.633 41.553 42.059 0.211 0.000 1.006 57 L HN 0.026 nan 8.230 nan 0.000 0.454 58 A N 0.798 123.796 122.820 0.297 0.000 1.915 58 A HA -0.203 4.114 4.320 -0.005 0.000 0.220 58 A C -0.038 177.714 177.584 0.280 0.000 1.198 58 A CA 2.179 54.431 52.037 0.357 0.000 0.647 58 A CB -1.864 17.323 19.000 0.312 0.000 0.825 58 A HN 0.345 nan 8.150 nan 0.000 0.456 59 P HA -0.132 nan 4.420 nan 0.000 0.216 59 P C 1.261 178.596 177.300 0.058 0.000 1.150 59 P CA 1.211 64.370 63.100 0.099 0.000 0.837 59 P CB -0.010 31.724 31.700 0.057 0.000 0.786 60 E N -1.480 118.716 120.200 -0.006 0.000 2.150 60 E HA -0.119 4.229 4.350 -0.005 0.000 0.193 60 E C 1.817 178.308 176.600 -0.181 0.000 0.985 60 E CA 1.113 57.425 56.400 -0.147 0.000 0.814 60 E CB -0.699 28.824 29.700 -0.296 0.000 0.752 60 E HN 0.334 nan 8.360 nan 0.000 0.466 61 F N 0.766 120.764 119.950 0.080 0.000 2.149 61 F HA 0.022 4.546 4.527 -0.006 0.000 0.294 61 F C 2.430 178.273 175.800 0.071 0.000 1.095 61 F CA 0.828 58.876 58.000 0.081 0.000 1.276 61 F CB -0.864 38.214 39.000 0.130 0.000 1.023 61 F HN -0.031 nan 8.300 nan 0.000 0.480 62 A N 1.028 124.002 122.820 0.258 0.000 1.908 62 A HA -0.274 4.043 4.320 -0.005 0.000 0.218 62 A C 2.143 179.792 177.584 0.108 0.000 1.181 62 A CA 2.192 54.331 52.037 0.170 0.000 0.627 62 A CB -0.954 18.134 19.000 0.147 0.000 0.818 62 A HN 0.514 nan 8.150 nan 0.000 0.445 63 K N -0.764 119.681 120.400 0.075 0.000 2.515 63 K HA -0.018 4.299 4.320 -0.005 0.000 0.196 63 K C 1.287 177.908 176.600 0.035 0.000 1.038 63 K CA 1.111 57.424 56.287 0.043 0.000 0.967 63 K CB -0.092 32.419 32.500 0.020 0.000 0.780 63 K HN 0.365 nan 8.250 nan 0.000 0.483 64 R N 0.816 121.343 120.500 0.045 0.000 2.466 64 R HA 0.086 4.423 4.340 -0.005 0.000 0.279 64 R C -0.370 175.960 176.300 0.050 0.000 0.976 64 R CA -0.028 56.083 56.100 0.018 0.000 1.081 64 R CB -0.120 30.166 30.300 -0.024 0.000 1.215 64 R HN 0.275 nan 8.270 nan 0.000 0.546 65 N N 0.250 119.009 118.700 0.098 0.000 2.758 65 N HA -0.156 4.581 4.740 -0.005 0.000 0.248 65 N C -1.642 173.995 175.510 0.212 0.000 1.076 65 N CA 0.479 53.615 53.050 0.142 0.000 0.696 65 N CB -0.775 37.813 38.487 0.169 0.000 0.979 65 N HN -0.013 nan 8.380 nan 0.000 0.550 66 V N 0.967 121.003 119.914 0.204 0.000 2.444 66 V HA 0.370 4.487 4.120 -0.005 0.000 0.294 66 V C 0.450 176.671 176.094 0.211 0.000 1.022 66 V CA -0.768 61.682 62.300 0.251 0.000 0.850 66 V CB 1.812 33.805 31.823 0.283 0.000 0.992 66 V HN 0.115 nan 8.190 nan 0.000 0.426 67 K N 4.035 124.540 120.400 0.174 0.000 2.130 67 K HA 0.666 4.983 4.320 -0.005 0.000 0.268 67 K C -1.230 175.531 176.600 0.268 0.000 0.983 67 K CA -0.756 55.636 56.287 0.176 0.000 0.893 67 K CB 1.599 34.082 32.500 -0.028 0.000 1.066 67 K HN 0.279 nan 8.250 nan 0.000 0.450 68 L N 3.126 124.536 121.223 0.311 0.000 2.334 68 L HA 0.600 4.937 4.340 -0.005 0.000 0.273 68 L C -0.575 176.492 176.870 0.329 0.000 1.013 68 L CA -0.521 54.453 54.840 0.224 0.000 0.816 68 L CB 1.439 43.505 42.059 0.012 0.000 1.278 68 L HN 0.621 nan 8.230 nan 0.000 0.431 69 I N 1.405 122.120 120.570 0.242 0.000 2.710 69 I HA 0.689 4.856 4.170 -0.005 0.000 0.290 69 I C -1.322 174.939 176.117 0.239 0.000 1.318 69 I CA -0.312 61.114 61.300 0.210 0.000 1.045 69 I CB 1.783 39.799 38.000 0.026 0.000 1.307 69 I HN 0.687 nan 8.210 nan 0.000 0.424 70 A N 7.260 130.226 122.820 0.243 0.000 2.320 70 A HA 0.873 5.190 4.320 -0.005 0.000 0.334 70 A C -1.692 176.004 177.584 0.188 0.000 1.147 70 A CA -0.612 51.588 52.037 0.271 0.000 0.820 70 A CB 1.670 20.828 19.000 0.264 0.000 1.218 70 A HN 0.756 nan 8.150 nan 0.000 0.482 71 L N 1.055 122.407 121.223 0.215 0.000 2.408 71 L HA 0.800 5.137 4.340 -0.005 0.000 0.268 71 L C -0.549 176.443 176.870 0.205 0.000 0.986 71 L CA -0.134 54.790 54.840 0.140 0.000 0.820 71 L CB 2.076 44.179 42.059 0.073 0.000 1.303 71 L HN 0.738 nan 8.230 nan 0.000 0.411 72 S N 3.791 119.602 115.700 0.185 0.000 2.536 72 S HA 0.552 5.019 4.470 -0.005 0.000 0.271 72 S C -0.670 174.090 174.600 0.267 0.000 1.134 72 S CA -0.605 57.748 58.200 0.256 0.000 0.897 72 S CB 1.441 64.819 63.200 0.296 0.000 1.094 72 S HN 0.577 nan 8.310 nan 0.000 0.473 73 I N 4.140 124.814 120.570 0.173 0.000 2.213 73 I HA 0.350 4.517 4.170 -0.005 0.000 0.295 73 I C -0.261 175.905 176.117 0.082 0.000 1.172 73 I CA 0.350 61.714 61.300 0.106 0.000 1.443 73 I CB -0.339 37.696 38.000 0.058 0.000 1.491 73 I HN 0.455 nan 8.210 nan 0.000 0.652 74 D N 1.179 121.634 120.400 0.091 0.000 2.692 74 D HA 0.248 4.885 4.640 -0.005 0.000 0.290 74 D C -0.626 175.525 176.300 -0.248 0.000 1.281 74 D CA -0.313 53.668 54.000 -0.032 0.000 0.804 74 D CB 1.805 42.608 40.800 0.005 0.000 1.331 74 D HN 0.240 nan 8.370 nan 0.000 0.432 75 S N -0.916 114.625 115.700 -0.266 0.000 2.645 75 S HA 0.304 4.771 4.470 -0.005 0.000 0.266 75 S C 1.377 175.658 174.600 -0.533 0.000 1.258 75 S CA -0.552 57.468 58.200 -0.300 0.000 0.990 75 S CB 0.983 64.106 63.200 -0.128 0.000 0.967 75 S HN 0.223 nan 8.310 nan 0.000 0.556 76 V N 1.225 120.972 119.914 -0.279 0.000 2.407 76 V HA -0.111 4.007 4.120 -0.005 0.000 0.248 76 V C 2.718 178.801 176.094 -0.019 0.000 1.055 76 V CA 1.911 64.137 62.300 -0.123 0.000 1.049 76 V CB -1.054 30.776 31.823 0.013 0.000 0.662 76 V HN 0.811 nan 8.190 nan 0.000 0.455 77 E N 0.013 120.204 120.200 -0.015 0.000 2.110 77 E HA -0.195 4.152 4.350 -0.005 0.000 0.193 77 E C 2.006 178.667 176.600 0.102 0.000 0.988 77 E CA 1.198 57.626 56.400 0.046 0.000 0.804 77 E CB -0.362 29.359 29.700 0.035 0.000 0.745 77 E HN 0.614 nan 8.360 nan 0.000 0.458 78 D N -0.108 120.339 120.400 0.078 0.000 2.117 78 D HA -0.124 4.514 4.640 -0.005 0.000 0.198 78 D C 1.829 178.272 176.300 0.238 0.000 0.982 78 D CA 0.799 54.929 54.000 0.216 0.000 0.828 78 D CB -0.124 40.774 40.800 0.162 0.000 0.967 78 D HN 0.262 nan 8.370 nan 0.000 0.464 79 H N 0.857 120.000 119.070 0.123 0.000 2.319 79 H HA -0.046 4.507 4.556 -0.005 0.000 0.299 79 H C 2.461 177.847 175.328 0.096 0.000 1.092 79 H CA 0.593 56.723 56.048 0.136 0.000 1.302 79 H CB -0.664 29.164 29.762 0.110 0.000 1.373 79 H HN 0.159 nan 8.280 nan 0.000 0.497 80 L N -0.257 121.096 121.223 0.217 0.000 2.046 80 L HA -0.156 4.181 4.340 -0.005 0.000 0.208 80 L C 2.771 179.727 176.870 0.142 0.000 1.077 80 L CA 1.101 56.020 54.840 0.131 0.000 0.747 80 L CB -0.550 41.570 42.059 0.103 0.000 0.896 80 L HN 0.252 nan 8.230 nan 0.000 0.432 81 A N -0.836 122.115 122.820 0.218 0.000 1.898 81 A HA -0.258 4.059 4.320 -0.005 0.000 0.216 81 A C 2.019 179.811 177.584 0.347 0.000 1.181 81 A CA 1.282 53.503 52.037 0.306 0.000 0.620 81 A CB -1.011 18.253 19.000 0.439 0.000 0.819 81 A HN 0.613 nan 8.150 nan 0.000 0.442 82 W N 1.649 122.881 121.300 -0.114 0.000 2.374 82 W HA -0.116 4.541 4.660 -0.005 0.000 0.288 82 W C 2.201 178.595 176.519 -0.208 0.000 1.218 82 W CA 1.190 58.230 57.345 -0.509 0.000 1.245 82 W CB -0.700 28.231 29.460 -0.882 0.000 1.126 82 W HN 0.322 nan 8.180 nan 0.000 0.545 83 S N 0.154 115.819 115.700 -0.059 0.000 2.399 83 S HA -0.173 4.294 4.470 -0.005 0.000 0.231 83 S C 1.767 176.313 174.600 -0.091 0.000 1.022 83 S CA 1.483 59.578 58.200 -0.176 0.000 0.983 83 S CB -0.216 62.901 63.200 -0.138 0.000 0.803 83 S HN 0.329 nan 8.310 nan 0.000 0.480 84 K N 1.008 121.419 120.400 0.018 0.000 2.097 84 K HA -0.061 4.256 4.320 -0.005 0.000 0.205 84 K C 1.405 178.041 176.600 0.061 0.000 1.050 84 K CA 1.247 57.560 56.287 0.043 0.000 0.938 84 K CB -0.240 32.312 32.500 0.087 0.000 0.718 84 K HN 0.217 nan 8.250 nan 0.000 0.442 85 D N 1.328 121.796 120.400 0.113 0.000 2.097 85 D HA -0.087 4.550 4.640 -0.005 0.000 0.197 85 D C 1.933 178.269 176.300 0.060 0.000 0.984 85 D CA 0.929 55.020 54.000 0.151 0.000 0.826 85 D CB -0.227 40.765 40.800 0.320 0.000 0.973 85 D HN 0.111 nan 8.370 nan 0.000 0.460 86 I N 0.729 121.234 120.570 -0.108 0.000 2.163 86 I HA -0.303 3.864 4.170 -0.005 0.000 0.243 86 I C 1.908 178.007 176.117 -0.030 0.000 1.085 86 I CA 1.156 62.350 61.300 -0.177 0.000 1.347 86 I CB -0.383 37.361 38.000 -0.426 0.000 1.044 86 I HN 0.017 nan 8.210 nan 0.000 0.408 87 N N 0.623 119.290 118.700 -0.056 0.000 2.084 87 N HA -0.166 4.571 4.740 -0.005 0.000 0.190 87 N C 1.958 177.474 175.510 0.010 0.000 1.030 87 N CA 1.313 54.344 53.050 -0.032 0.000 0.849 87 N CB -0.195 38.267 38.487 -0.042 0.000 1.012 87 N HN 0.349 nan 8.380 nan 0.000 0.423 88 A N 0.247 123.091 122.820 0.040 0.000 1.933 88 A HA -0.190 4.127 4.320 -0.005 0.000 0.218 88 A C 1.983 179.608 177.584 0.069 0.000 1.175 88 A CA 1.070 53.137 52.037 0.051 0.000 0.628 88 A CB -0.919 18.125 19.000 0.072 0.000 0.814 88 A HN 0.563 nan 8.150 nan 0.000 0.444 89 Y N 1.023 121.312 120.300 -0.018 0.000 2.224 89 Y HA -0.160 4.387 4.550 -0.005 0.000 0.289 89 Y C 1.722 177.604 175.900 -0.031 0.000 1.146 89 Y CA 2.041 60.131 58.100 -0.017 0.000 1.182 89 Y CB -0.541 37.906 38.460 -0.023 0.000 0.983 89 Y HN 0.412 nan 8.280 nan 0.000 0.524 90 N N -0.278 118.384 118.700 -0.063 0.000 2.521 90 N HA -0.037 4.700 4.740 -0.005 0.000 0.188 90 N C -0.099 175.332 175.510 -0.132 0.000 1.146 90 N CA 0.660 53.623 53.050 -0.145 0.000 0.893 90 N CB 0.013 38.479 38.487 -0.036 0.000 0.975 90 N HN 0.138 nan 8.380 nan 0.000 0.451 91 S N 0.082 115.717 115.700 -0.107 0.000 3.812 91 S HA -0.159 4.308 4.470 -0.005 0.000 0.341 91 S C -0.244 174.327 174.600 -0.048 0.000 1.057 91 S CA 0.728 58.883 58.200 -0.075 0.000 1.015 91 S CB -1.187 61.958 63.200 -0.091 0.000 0.893 91 S HN 0.509 nan 8.310 nan 0.000 0.476 92 E N 0.698 120.877 120.200 -0.036 0.000 2.316 92 E HA 0.510 4.858 4.350 -0.005 0.000 0.258 92 E C 0.009 176.599 176.600 -0.017 0.000 0.952 92 E CA -0.849 55.534 56.400 -0.028 0.000 0.818 92 E CB 0.674 30.355 29.700 -0.033 0.000 1.260 92 E HN 0.327 nan 8.360 nan 0.000 0.416 93 E N 2.427 122.618 120.200 -0.016 0.000 2.493 93 E HA 0.013 4.360 4.350 -0.005 0.000 0.255 93 E C -1.860 174.736 176.600 -0.007 0.000 0.999 93 E CA -1.312 55.083 56.400 -0.009 0.000 0.934 93 E CB 0.471 30.166 29.700 -0.009 0.000 0.940 93 E HN 0.136 nan 8.360 nan 0.000 0.473 94 P HA 0.000 nan 4.420 nan 0.000 0.244 94 P C -0.818 176.488 177.300 0.010 0.000 1.723 94 P CA 0.082 63.189 63.100 0.012 0.000 1.110 94 P CB 0.039 31.756 31.700 0.029 0.000 1.972 95 T N 0.745 115.296 114.554 -0.006 0.000 2.912 95 T HA 0.203 4.550 4.350 -0.005 0.000 0.280 95 T C 1.208 175.899 174.700 -0.015 0.000 0.989 95 T CA -0.517 61.578 62.100 -0.008 0.000 0.995 95 T CB 1.426 70.283 68.868 -0.018 0.000 1.077 95 T HN 0.238 nan 8.240 nan 0.000 0.531 96 E N -0.080 120.115 120.200 -0.008 0.000 2.465 96 E HA 0.090 4.437 4.350 -0.005 0.000 0.191 96 E C 0.218 176.792 176.600 -0.043 0.000 1.053 96 E CA 0.081 56.475 56.400 -0.011 0.000 0.869 96 E CB 0.391 30.101 29.700 0.017 0.000 0.977 96 E HN 0.269 nan 8.360 nan 0.000 0.483 97 K N 1.468 121.834 120.400 -0.056 0.000 2.183 97 K HA 0.314 4.631 4.320 -0.005 0.000 0.274 97 K C -1.108 175.406 176.600 -0.144 0.000 1.009 97 K CA -0.472 55.768 56.287 -0.079 0.000 0.888 97 K CB 0.689 33.160 32.500 -0.048 0.000 1.078 97 K HN -0.109 nan 8.250 nan 0.000 0.459 98 L N 5.452 126.545 121.223 -0.217 0.000 2.323 98 L HA 0.509 4.846 4.340 -0.005 0.000 0.265 98 L C -1.818 174.842 176.870 -0.350 0.000 1.012 98 L CA -1.983 52.625 54.840 -0.387 0.000 0.820 98 L CB 1.894 43.559 42.059 -0.657 0.000 1.334 98 L HN 0.615 nan 8.230 nan 0.000 0.427 99 P HA 0.059 nan 4.420 nan 0.000 0.245 99 P C -0.955 176.378 177.300 0.055 0.000 1.212 99 P CA 0.622 63.664 63.100 -0.097 0.000 0.774 99 P CB -0.191 31.534 31.700 0.043 0.000 0.999 100 F N -2.617 117.372 119.950 0.065 0.000 2.668 100 F HA 0.763 5.287 4.527 -0.004 0.000 0.309 100 F C -3.301 172.539 175.800 0.067 0.000 1.117 100 F CA -3.413 54.658 58.000 0.118 0.000 0.951 100 F CB -0.051 39.035 39.000 0.145 0.000 1.323 100 F HN -0.411 nan 8.300 nan 0.000 0.451 101 P HA 0.547 nan 4.420 nan 0.000 0.276 101 P C -0.942 176.471 177.300 0.189 0.000 1.252 101 P CA -0.398 62.792 63.100 0.150 0.000 0.802 101 P CB 1.214 32.967 31.700 0.089 0.000 1.035 102 I N 1.198 121.816 120.570 0.079 0.000 2.468 102 I HA 0.342 4.509 4.170 -0.005 0.000 0.285 102 I C 0.015 176.159 176.117 0.045 0.000 1.039 102 I CA -0.773 60.525 61.300 -0.002 0.000 1.074 102 I CB 1.269 39.129 38.000 -0.234 0.000 1.228 102 I HN 0.140 nan 8.210 nan 0.000 0.436 103 I N 4.543 125.157 120.570 0.073 0.000 2.529 103 I HA 0.051 4.218 4.170 -0.005 0.000 0.284 103 I C 0.434 176.723 176.117 0.287 0.000 1.082 103 I CA 0.067 61.452 61.300 0.140 0.000 1.406 103 I CB 0.448 38.496 38.000 0.081 0.000 1.405 103 I HN 0.538 nan 8.210 nan 0.000 0.548 104 D N 5.595 126.156 120.400 0.268 0.000 2.325 104 D HA 0.060 4.697 4.640 -0.005 0.000 0.251 104 D C -0.516 175.847 176.300 0.106 0.000 1.196 104 D CA 0.064 54.188 54.000 0.207 0.000 0.866 104 D CB 0.897 41.733 40.800 0.060 0.000 1.101 104 D HN 0.468 nan 8.370 nan 0.000 0.476 105 D N 2.635 123.098 120.400 0.105 0.000 2.908 105 D HA 0.012 4.649 4.640 -0.005 0.000 0.361 105 D C 1.433 177.745 176.300 0.021 0.000 1.416 105 D CA -0.276 53.742 54.000 0.029 0.000 0.796 105 D CB 0.208 41.011 40.800 0.004 0.000 1.185 105 D HN 0.360 nan 8.370 nan 0.000 0.451 106 R N 0.242 120.745 120.500 0.006 0.000 2.193 106 R HA -0.047 4.290 4.340 -0.005 0.000 0.229 106 R C 0.173 176.467 176.300 -0.009 0.000 1.110 106 R CA 0.858 56.953 56.100 -0.008 0.000 0.988 106 R CB -0.286 29.994 30.300 -0.033 0.000 0.871 106 R HN 0.081 nan 8.270 nan 0.000 0.458 107 N N 1.186 119.879 118.700 -0.012 0.000 2.422 107 N HA 0.002 4.739 4.740 -0.005 0.000 0.181 107 N C 0.099 175.599 175.510 -0.017 0.000 1.080 107 N CA 0.440 53.481 53.050 -0.014 0.000 0.893 107 N CB -0.035 38.443 38.487 -0.016 0.000 0.973 107 N HN 0.250 nan 8.380 nan 0.000 0.456 108 R N -0.156 120.333 120.500 -0.019 0.000 3.951 108 R HA -0.185 4.152 4.340 -0.005 0.000 0.352 108 R C 0.497 176.772 176.300 -0.041 0.000 1.178 108 R CA 0.939 57.025 56.100 -0.023 0.000 0.949 108 R CB -1.824 28.469 30.300 -0.013 0.000 1.452 108 R HN 0.411 nan 8.270 nan 0.000 0.540 109 E N 0.198 120.366 120.200 -0.053 0.000 2.152 109 E HA -0.105 4.242 4.350 -0.005 0.000 0.192 109 E C 1.367 177.899 176.600 -0.113 0.000 0.983 109 E CA 0.909 57.270 56.400 -0.066 0.000 0.818 109 E CB 0.042 29.709 29.700 -0.054 0.000 0.758 109 E HN 0.142 nan 8.360 nan 0.000 0.467 110 L N 0.551 121.674 121.223 -0.166 0.000 2.131 110 L HA -0.007 4.330 4.340 -0.005 0.000 0.206 110 L C 2.287 179.024 176.870 -0.221 0.000 1.087 110 L CA 1.387 56.047 54.840 -0.300 0.000 0.767 110 L CB -0.884 40.908 42.059 -0.446 0.000 0.917 110 L HN 0.031 nan 8.230 nan 0.000 0.441 111 A N -0.627 122.119 122.820 -0.123 0.000 1.972 111 A HA -0.154 4.164 4.320 -0.005 0.000 0.219 111 A C 2.292 179.854 177.584 -0.037 0.000 1.169 111 A CA 1.562 53.566 52.037 -0.055 0.000 0.635 111 A CB -0.590 18.398 19.000 -0.019 0.000 0.810 111 A HN 0.391 nan 8.150 nan 0.000 0.446 112 I N -1.196 119.344 120.570 -0.050 0.000 2.333 112 I HA -0.135 4.032 4.170 -0.005 0.000 0.246 112 I C 2.367 178.460 176.117 -0.038 0.000 1.106 112 I CA 0.773 62.054 61.300 -0.032 0.000 1.411 112 I CB -0.247 37.735 38.000 -0.030 0.000 1.082 112 I HN 0.380 nan 8.210 nan 0.000 0.420 113 L N 1.148 122.325 121.223 -0.076 0.000 2.012 113 L HA -0.153 4.184 4.340 -0.005 0.000 0.210 113 L C 2.049 178.877 176.870 -0.070 0.000 1.073 113 L CA 1.959 56.751 54.840 -0.081 0.000 0.748 113 L CB -0.493 41.485 42.059 -0.136 0.000 0.891 113 L HN 0.151 nan 8.230 nan 0.000 0.431 114 L N -0.006 121.155 121.223 -0.102 0.000 2.650 114 L HA 0.169 4.506 4.340 -0.005 0.000 0.235 114 L C 1.286 178.210 176.870 0.091 0.000 1.149 114 L CA 0.460 55.264 54.840 -0.061 0.000 0.887 114 L CB -1.061 40.907 42.059 -0.153 0.000 1.021 114 L HN 0.601 nan 8.230 nan 0.000 0.441 115 G N 1.738 110.570 108.800 0.053 0.000 2.273 115 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.280 115 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.280 115 G C 0.527 175.475 174.900 0.080 0.000 1.047 115 G CA 0.679 45.820 45.100 0.068 0.000 0.869 115 G HN 0.579 nan 8.290 nan 0.000 0.502 116 M N -2.017 117.627 119.600 0.073 0.000 2.785 116 M HA 0.797 5.274 4.480 -0.005 0.000 0.374 116 M C -0.224 176.094 176.300 0.029 0.000 1.221 116 M CA -0.375 54.958 55.300 0.055 0.000 0.912 116 M CB 0.724 33.369 32.600 0.075 0.000 1.355 116 M HN 0.258 nan 8.290 nan 0.000 0.513 117 L N 0.652 121.887 121.223 0.021 0.000 2.549 117 L HA 0.556 4.893 4.340 -0.005 0.000 0.259 117 L C -2.107 174.768 176.870 0.008 0.000 0.934 117 L CA -0.320 54.527 54.840 0.012 0.000 0.865 117 L CB 2.384 44.447 42.059 0.006 0.000 1.352 117 L HN 0.128 nan 8.230 nan 0.000 0.410 118 D N 4.975 125.379 120.400 0.006 0.000 2.414 118 D HA 0.426 5.063 4.640 -0.005 0.000 0.232 118 D C -2.022 174.280 176.300 0.002 0.000 1.070 118 D CA -1.981 52.022 54.000 0.005 0.000 0.839 118 D CB 2.378 43.181 40.800 0.005 0.000 1.079 118 D HN 0.262 nan 8.370 nan 0.000 0.521 119 P HA -0.015 nan 4.420 nan 0.000 0.222 119 P C 0.719 178.018 177.300 -0.000 0.000 1.147 119 P CA 0.670 63.769 63.100 -0.001 0.000 0.790 119 P CB 0.307 32.005 31.700 -0.002 0.000 0.780 120 A N -1.340 121.480 122.820 0.000 0.000 2.252 120 A HA 0.019 4.336 4.320 -0.005 0.000 0.207 120 A C 0.980 178.565 177.584 0.001 0.000 1.194 120 A CA 0.594 52.632 52.037 0.000 0.000 0.809 120 A CB -0.714 18.286 19.000 0.001 0.000 0.814 120 A HN 0.156 nan 8.150 nan 0.000 0.482 128 P HA 0.130 nan 4.420 nan 0.000 0.259 128 P C 1.254 178.568 177.300 0.022 0.000 1.635 128 P CA -0.358 62.753 63.100 0.017 0.000 1.199 128 P CB 0.132 31.843 31.700 0.019 0.000 1.850 129 V N 1.254 121.180 119.914 0.020 0.000 2.794 129 V HA -0.257 3.860 4.120 -0.005 0.000 0.260 129 V C 1.652 177.758 176.094 0.019 0.000 1.103 129 V CA 2.429 64.743 62.300 0.023 0.000 1.125 129 V CB -1.979 29.856 31.823 0.019 0.000 0.702 129 V HN 0.446 nan 8.190 nan 0.000 0.494 130 T N -1.055 113.508 114.554 0.015 0.000 3.023 130 T HA 0.278 4.626 4.350 -0.005 0.000 0.266 130 T C 1.273 175.977 174.700 0.007 0.000 1.093 130 T CA 0.686 62.791 62.100 0.009 0.000 1.129 130 T CB -0.466 68.407 68.868 0.009 0.000 0.899 130 T HN 1.013 nan 8.240 nan 0.000 0.491 131 A N 1.812 124.642 122.820 0.016 0.000 3.026 131 A HA 0.407 4.724 4.320 -0.005 0.000 0.272 131 A C 1.232 178.815 177.584 -0.002 0.000 1.782 131 A CA -0.496 51.553 52.037 0.020 0.000 1.451 131 A CB -0.383 18.640 19.000 0.038 0.000 1.081 131 A HN 0.218 nan 8.150 nan 0.000 0.611 132 R N 0.580 121.057 120.500 -0.038 0.000 2.549 132 R HA 0.146 4.483 4.340 -0.005 0.000 0.361 132 R C -0.241 175.963 176.300 -0.160 0.000 0.969 132 R CA 0.068 56.122 56.100 -0.078 0.000 1.158 132 R CB 0.344 30.630 30.300 -0.024 0.000 1.456 132 R HN 0.445 nan 8.270 nan 0.000 0.540 133 V N 1.887 121.663 119.914 -0.230 0.000 2.740 133 V HA 0.083 4.200 4.120 -0.005 0.000 0.303 133 V C 0.638 176.404 176.094 -0.547 0.000 1.054 133 V CA -0.048 61.957 62.300 -0.493 0.000 1.106 133 V CB 1.676 32.966 31.823 -0.888 0.000 0.957 133 V HN -0.203 nan 8.190 nan 0.000 0.486 134 V N 5.586 125.145 119.914 -0.591 0.000 2.357 134 V HA 0.468 4.585 4.120 -0.005 0.000 0.284 134 V C -0.473 175.271 176.094 -0.582 0.000 1.018 134 V CA -0.312 61.679 62.300 -0.516 0.000 0.841 134 V CB 1.013 32.535 31.823 -0.502 0.000 0.991 134 V HN 0.632 nan 8.190 nan 0.000 0.437 135 F N 3.696 123.433 119.950 -0.356 0.000 2.443 135 F HA 0.673 5.196 4.527 -0.006 0.000 0.335 135 F C 0.073 175.528 175.800 -0.576 0.000 1.104 135 F CA -0.917 56.802 58.000 -0.469 0.000 1.013 135 F CB 1.956 40.680 39.000 -0.459 0.000 1.136 135 F HN 0.148 nan 8.300 nan 0.000 0.470 136 V N 4.128 123.784 119.914 -0.430 0.000 2.407 136 V HA 0.431 4.548 4.120 -0.005 0.000 0.291 136 V C -0.738 175.144 176.094 -0.353 0.000 1.018 136 V CA -0.857 61.282 62.300 -0.268 0.000 0.842 136 V CB 1.037 32.806 31.823 -0.090 0.000 0.996 136 V HN 0.486 nan 8.190 nan 0.000 0.426 137 F N 2.011 122.044 119.950 0.138 0.000 2.492 137 F HA 0.824 5.347 4.527 -0.006 0.000 0.327 137 F C 0.973 176.697 175.800 -0.127 0.000 1.079 137 F CA -0.517 57.492 58.000 0.015 0.000 0.967 137 F CB 1.744 40.734 39.000 -0.017 0.000 1.169 137 F HN 0.583 nan 8.300 nan 0.000 0.472 138 G N 0.772 109.421 108.800 -0.252 0.000 2.537 138 G HA2 0.424 4.381 3.960 -0.005 0.000 0.297 138 G HA3 0.424 4.381 3.960 -0.005 0.000 0.297 138 G C -2.249 172.222 174.900 -0.715 0.000 1.310 138 G CA -1.499 42.984 45.100 -1.029 0.000 1.027 138 G HN 0.404 nan 8.290 nan 0.000 0.505 139 P HA -0.005 nan 4.420 nan 0.000 0.225 139 P C 0.811 177.893 177.300 -0.364 0.000 1.148 139 P CA 1.131 63.946 63.100 -0.475 0.000 0.779 139 P CB 0.176 31.642 31.700 -0.391 0.000 0.780 140 D N -1.401 118.782 120.400 -0.361 0.000 2.328 140 D HA -0.046 4.591 4.640 -0.005 0.000 0.226 140 D C 0.630 176.768 176.300 -0.269 0.000 1.066 140 D CA 0.095 53.936 54.000 -0.265 0.000 0.861 140 D CB -0.429 40.247 40.800 -0.206 0.000 0.912 140 D HN -0.107 nan 8.370 nan 0.000 0.521 141 K N -0.903 119.302 120.400 -0.325 0.000 3.547 141 K HA -0.190 4.127 4.320 -0.005 0.000 0.309 141 K C -0.118 176.413 176.600 -0.115 0.000 1.324 141 K CA 0.790 56.855 56.287 -0.370 0.000 0.988 141 K CB -2.037 30.077 32.500 -0.643 0.000 1.261 141 K HN 0.435 nan 8.250 nan 0.000 0.444 142 K N 0.962 121.343 120.400 -0.031 0.000 2.118 142 K HA 0.308 4.625 4.320 -0.005 0.000 0.264 142 K C 0.464 177.207 176.600 0.239 0.000 1.000 142 K CA -0.835 55.506 56.287 0.091 0.000 0.929 142 K CB 0.925 33.429 32.500 0.007 0.000 1.021 142 K HN -0.042 nan 8.250 nan 0.000 0.463 143 L N 3.529 124.903 121.223 0.251 0.000 2.361 143 L HA 0.035 4.372 4.340 -0.005 0.000 0.278 143 L C 0.531 177.417 176.870 0.027 0.000 1.113 143 L CA 0.480 55.386 54.840 0.111 0.000 0.849 143 L CB 0.548 42.685 42.059 0.131 0.000 1.155 143 L HN 0.659 nan 8.230 nan 0.000 0.452 144 K N 4.993 125.381 120.400 -0.018 0.000 2.313 144 K HA 0.286 4.603 4.320 -0.005 0.000 0.197 144 K C -0.085 176.520 176.600 0.009 0.000 1.061 144 K CA 0.051 56.361 56.287 0.038 0.000 0.980 144 K CB 0.872 33.467 32.500 0.158 0.000 0.888 144 K HN 0.417 nan 8.250 nan 0.000 0.502 145 L N -0.317 120.874 121.223 -0.053 0.000 2.622 145 L HA 0.460 4.797 4.340 -0.005 0.000 0.258 145 L C -1.799 174.980 176.870 -0.152 0.000 0.996 145 L CA -0.292 54.500 54.840 -0.079 0.000 0.858 145 L CB 2.024 44.044 42.059 -0.064 0.000 1.449 145 L HN -0.037 nan 8.230 nan 0.000 0.411 146 S N 2.942 118.543 115.700 -0.165 0.000 2.536 146 S HA 0.858 5.325 4.470 -0.005 0.000 0.271 146 S C -1.468 172.986 174.600 -0.243 0.000 1.134 146 S CA -0.453 57.593 58.200 -0.257 0.000 0.897 146 S CB 1.472 64.540 63.200 -0.220 0.000 1.094 146 S HN 0.494 nan 8.310 nan 0.000 0.473 147 I N 3.725 124.099 120.570 -0.327 0.000 2.569 147 I HA 0.464 4.631 4.170 -0.005 0.000 0.290 147 I C -1.097 174.864 176.117 -0.261 0.000 1.088 147 I CA -0.583 60.549 61.300 -0.281 0.000 1.047 147 I CB 2.027 39.773 38.000 -0.424 0.000 1.237 147 I HN 0.503 nan 8.210 nan 0.000 0.421 148 L N 7.329 128.511 121.223 -0.069 0.000 2.457 148 L HA 0.450 4.787 4.340 -0.005 0.000 0.252 148 L C -1.391 175.610 176.870 0.218 0.000 1.132 148 L CA -0.490 54.344 54.840 -0.011 0.000 0.938 148 L CB 0.404 42.433 42.059 -0.051 0.000 1.246 148 L HN 0.449 nan 8.230 nan 0.000 0.476 149 Y N 3.384 123.633 120.300 -0.085 0.000 2.334 149 Y HA 0.480 5.027 4.550 -0.005 0.000 0.328 149 Y C -1.816 174.064 175.900 -0.033 0.000 1.130 149 Y CA -3.273 54.800 58.100 -0.046 0.000 1.163 149 Y CB 0.729 39.172 38.460 -0.029 0.000 1.207 149 Y HN 0.390 nan 8.280 nan 0.000 0.471 150 P HA 0.117 nan 4.420 nan 0.000 0.274 150 P C -0.090 177.261 177.300 0.085 0.000 1.246 150 P CA -0.112 63.023 63.100 0.058 0.000 0.795 150 P CB 1.041 32.751 31.700 0.017 0.000 1.006 151 A N 1.147 124.011 122.820 0.074 0.000 2.216 151 A HA -0.075 4.242 4.320 -0.005 0.000 0.214 151 A C 1.613 179.251 177.584 0.091 0.000 1.160 151 A CA 1.748 53.843 52.037 0.096 0.000 0.725 151 A CB -1.518 17.536 19.000 0.090 0.000 0.784 151 A HN 0.676 nan 8.150 nan 0.000 0.472 152 T N -4.287 110.306 114.554 0.065 0.000 3.060 152 T HA 0.167 4.514 4.350 -0.005 0.000 0.249 152 T C 0.457 175.188 174.700 0.051 0.000 1.079 152 T CA 0.597 62.728 62.100 0.052 0.000 1.013 152 T CB 0.043 68.929 68.868 0.030 0.000 0.975 152 T HN 0.113 nan 8.240 nan 0.000 0.518 153 T N 2.317 116.908 114.554 0.061 0.000 2.864 153 T HA 0.594 4.941 4.350 -0.005 0.000 0.310 153 T C 0.466 175.263 174.700 0.161 0.000 1.040 153 T CA -0.738 61.394 62.100 0.053 0.000 0.977 153 T CB 1.071 69.899 68.868 -0.066 0.000 0.976 153 T HN 0.413 nan 8.240 nan 0.000 0.459 154 G N 3.033 111.933 108.800 0.167 0.000 2.441 154 G HA2 0.329 4.286 3.960 -0.005 0.000 0.243 154 G HA3 0.329 4.286 3.960 -0.005 0.000 0.243 154 G C 0.119 175.208 174.900 0.315 0.000 1.281 154 G CA -0.520 44.714 45.100 0.224 0.000 0.854 154 G HN 0.632 nan 8.290 nan 0.000 0.560 155 R N 0.779 121.463 120.500 0.307 0.000 2.774 155 R HA 0.124 4.461 4.340 -0.005 0.000 0.269 155 R C 0.102 176.537 176.300 0.225 0.000 1.068 155 R CA -0.462 55.755 56.100 0.196 0.000 1.180 155 R CB 0.414 30.655 30.300 -0.099 0.000 1.077 155 R HN 0.528 nan 8.270 nan 0.000 0.513 156 N N 1.265 120.046 118.700 0.135 0.000 2.476 156 N HA 0.082 4.819 4.740 -0.005 0.000 0.257 156 N C -0.360 175.205 175.510 0.093 0.000 0.970 156 N CA -0.288 52.865 53.050 0.172 0.000 0.938 156 N CB 0.542 39.123 38.487 0.156 0.000 1.144 156 N HN 0.429 nan 8.380 nan 0.000 0.500 157 F N 1.148 121.168 119.950 0.117 0.000 2.407 157 F HA 0.016 4.540 4.527 -0.004 0.000 0.299 157 F C 1.518 177.407 175.800 0.148 0.000 1.097 157 F CA 0.567 58.662 58.000 0.158 0.000 1.422 157 F CB 0.314 39.417 39.000 0.173 0.000 1.067 157 F HN 0.451 nan 8.300 nan 0.000 0.539 158 D N -0.326 120.210 120.400 0.227 0.000 2.224 158 D HA -0.139 4.498 4.640 -0.005 0.000 0.205 158 D C 2.129 178.486 176.300 0.095 0.000 0.965 158 D CA 0.854 54.933 54.000 0.133 0.000 0.852 158 D CB -0.146 40.710 40.800 0.093 0.000 0.947 158 D HN 0.238 nan 8.370 nan 0.000 0.494 159 E N 0.605 120.855 120.200 0.083 0.000 2.112 159 E HA -0.008 4.339 4.350 -0.005 0.000 0.190 159 E C 2.024 178.644 176.600 0.034 0.000 0.979 159 E CA 0.513 56.946 56.400 0.055 0.000 0.814 159 E CB -0.236 29.492 29.700 0.046 0.000 0.762 159 E HN 0.222 nan 8.360 nan 0.000 0.460 160 I N 0.204 120.772 120.570 -0.003 0.000 2.286 160 I HA -0.204 3.963 4.170 -0.005 0.000 0.248 160 I C 2.113 178.335 176.117 0.176 0.000 1.115 160 I CA 0.520 61.813 61.300 -0.012 0.000 1.392 160 I CB -0.198 37.687 38.000 -0.192 0.000 1.065 160 I HN 0.228 nan 8.210 nan 0.000 0.418 161 L N 1.044 122.407 121.223 0.234 0.000 2.056 161 L HA -0.156 4.181 4.340 -0.005 0.000 0.207 161 L C 2.605 179.527 176.870 0.085 0.000 1.078 161 L CA 1.701 56.630 54.840 0.148 0.000 0.749 161 L CB -0.869 41.167 42.059 -0.039 0.000 0.901 161 L HN 0.119 nan 8.230 nan 0.000 0.433 162 R N -1.039 119.514 120.500 0.089 0.000 2.091 162 R HA -0.145 4.192 4.340 -0.005 0.000 0.238 162 R C 2.102 178.509 176.300 0.179 0.000 1.136 162 R CA 1.918 58.097 56.100 0.133 0.000 0.959 162 R CB -0.413 29.957 30.300 0.116 0.000 0.856 162 R HN 0.334 nan 8.270 nan 0.000 0.437 163 V N 0.341 120.318 119.914 0.105 0.000 2.515 163 V HA -0.163 3.954 4.120 -0.005 0.000 0.250 163 V C 2.261 178.356 176.094 0.001 0.000 1.058 163 V CA 1.240 63.572 62.300 0.053 0.000 1.064 163 V CB 0.267 32.098 31.823 0.013 0.000 0.675 163 V HN 0.208 nan 8.190 nan 0.000 0.461 164 V N -0.115 119.806 119.914 0.011 0.000 2.307 164 V HA -0.226 3.891 4.120 -0.005 0.000 0.245 164 V C 2.142 178.140 176.094 -0.161 0.000 1.045 164 V CA 2.183 64.433 62.300 -0.084 0.000 1.024 164 V CB -0.382 31.474 31.823 0.055 0.000 0.651 164 V HN 0.444 nan 8.190 nan 0.000 0.449 165 I N 0.075 120.624 120.570 -0.035 0.000 2.208 165 I HA -0.268 3.899 4.170 -0.005 0.000 0.245 165 I C 2.736 178.834 176.117 -0.031 0.000 1.097 165 I CA 1.892 63.195 61.300 0.005 0.000 1.363 165 I CB -0.542 37.552 38.000 0.157 0.000 1.051 165 I HN 0.358 nan 8.210 nan 0.000 0.413 166 S N 1.108 116.785 115.700 -0.038 0.000 2.353 166 S HA -0.176 4.291 4.470 -0.005 0.000 0.222 166 S C 2.054 176.536 174.600 -0.196 0.000 1.035 166 S CA 1.294 59.344 58.200 -0.250 0.000 1.025 166 S CB -0.237 62.830 63.200 -0.223 0.000 0.902 166 S HN 0.209 nan 8.310 nan 0.000 0.440 167 L N 1.841 122.973 121.223 -0.151 0.000 2.042 167 L HA -0.085 4.252 4.340 -0.005 0.000 0.210 167 L C 2.692 179.490 176.870 -0.120 0.000 1.076 167 L CA 1.862 56.641 54.840 -0.102 0.000 0.749 167 L CB -1.354 40.633 42.059 -0.120 0.000 0.893 167 L HN 0.479 nan 8.230 nan 0.000 0.432 168 Q N -1.361 118.252 119.800 -0.312 0.000 2.167 168 Q HA -0.158 4.179 4.340 -0.005 0.000 0.202 168 Q C 2.396 178.364 176.000 -0.052 0.000 0.970 168 Q CA 0.874 56.541 55.803 -0.227 0.000 0.855 168 Q CB -0.106 28.411 28.738 -0.368 0.000 0.911 168 Q HN 0.457 nan 8.270 nan 0.000 0.438 169 L N 0.138 121.313 121.223 -0.080 0.000 2.046 169 L HA -0.209 4.128 4.340 -0.005 0.000 0.208 169 L C 2.285 179.140 176.870 -0.026 0.000 1.077 169 L CA 1.312 56.121 54.840 -0.052 0.000 0.747 169 L CB -0.405 41.576 42.059 -0.129 0.000 0.896 169 L HN 0.292 nan 8.230 nan 0.000 0.432 170 T N -0.409 114.120 114.554 -0.043 0.000 2.708 170 T HA -0.173 4.174 4.350 -0.005 0.000 0.266 170 T C 1.891 176.624 174.700 0.055 0.000 1.037 170 T CA 1.287 63.384 62.100 -0.005 0.000 1.146 170 T CB -0.252 68.607 68.868 -0.014 0.000 0.865 170 T HN 0.473 nan 8.240 nan 0.000 0.435 171 A N 2.008 124.892 122.820 0.107 0.000 1.902 171 A HA -0.154 4.163 4.320 -0.005 0.000 0.217 171 A C 2.219 179.869 177.584 0.109 0.000 1.181 171 A CA 1.805 53.931 52.037 0.149 0.000 0.623 171 A CB -0.392 18.793 19.000 0.309 0.000 0.818 171 A HN 0.776 nan 8.150 nan 0.000 0.443 172 E N -1.786 118.471 120.200 0.096 0.000 2.251 172 E HA 0.029 4.376 4.350 -0.005 0.000 0.194 172 E C 0.972 177.609 176.600 0.063 0.000 0.964 172 E CA 0.339 56.784 56.400 0.075 0.000 0.868 172 E CB -0.040 29.705 29.700 0.075 0.000 0.828 172 E HN 0.291 nan 8.360 nan 0.000 0.481 173 K N 0.746 121.190 120.400 0.073 0.000 2.358 173 K HA 0.210 4.527 4.320 -0.005 0.000 0.200 173 K C 0.051 176.749 176.600 0.163 0.000 1.030 173 K CA -0.148 56.205 56.287 0.110 0.000 1.097 173 K CB 0.568 33.145 32.500 0.127 0.000 0.862 173 K HN 0.071 nan 8.250 nan 0.000 0.534 174 R N 0.629 121.197 120.500 0.113 0.000 3.336 174 R HA -0.122 4.215 4.340 -0.005 0.000 0.260 174 R C -0.033 176.364 176.300 0.161 0.000 1.032 174 R CA 0.767 56.944 56.100 0.128 0.000 0.693 174 R CB -2.634 27.741 30.300 0.126 0.000 1.134 174 R HN 0.164 nan 8.270 nan 0.000 0.433 175 V N -3.976 115.972 119.914 0.057 0.000 3.074 175 V HA 0.990 5.107 4.120 -0.005 0.000 0.314 175 V C -0.002 176.022 176.094 -0.117 0.000 1.117 175 V CA -0.619 61.651 62.300 -0.049 0.000 1.014 175 V CB 2.475 34.241 31.823 -0.094 0.000 1.057 175 V HN 0.272 nan 8.190 nan 0.000 0.438 176 A N 1.398 124.117 122.820 -0.168 0.000 2.355 176 A HA 0.904 5.222 4.320 -0.005 0.000 0.324 176 A C 0.113 177.521 177.584 -0.293 0.000 1.117 176 A CA -0.134 51.786 52.037 -0.195 0.000 0.785 176 A CB 1.517 20.433 19.000 -0.140 0.000 1.254 176 A HN 1.615 nan 8.150 nan 0.000 0.453 177 T N 1.135 115.463 114.554 -0.376 0.000 2.795 177 T HA 0.705 5.052 4.350 -0.005 0.000 0.282 177 T C -2.096 172.488 174.700 -0.194 0.000 0.980 177 T CA -1.424 60.362 62.100 -0.524 0.000 1.012 177 T CB 1.138 69.400 68.868 -1.010 0.000 0.936 177 T HN 0.527 nan 8.240 nan 0.000 0.457 178 P HA 0.292 nan 4.420 nan 0.000 0.279 178 P C 0.160 177.538 177.300 0.130 0.000 1.282 178 P CA -0.637 62.503 63.100 0.066 0.000 0.788 178 P CB 0.324 32.123 31.700 0.166 0.000 1.139 179 V N -2.627 117.357 119.914 0.117 0.000 3.061 179 V HA -0.019 4.098 4.120 -0.005 0.000 0.306 179 V C 0.502 176.689 176.094 0.156 0.000 1.118 179 V CA 0.147 62.517 62.300 0.116 0.000 1.231 179 V CB -1.217 30.660 31.823 0.090 0.000 0.956 179 V HN 0.667 nan 8.190 nan 0.000 0.499 180 D N -0.605 119.879 120.400 0.140 0.000 2.931 180 D HA -0.244 4.393 4.640 -0.005 0.000 0.228 180 D C -0.137 176.263 176.300 0.168 0.000 1.180 180 D CA 1.541 55.618 54.000 0.128 0.000 0.784 180 D CB -1.299 39.548 40.800 0.079 0.000 1.093 180 D HN 0.949 nan 8.370 nan 0.000 0.421 181 W N 1.637 122.953 121.300 0.026 0.000 2.223 181 W HA 0.161 4.820 4.660 -0.001 0.000 0.334 181 W C 0.288 176.815 176.519 0.014 0.000 1.334 181 W CA 0.187 57.547 57.345 0.025 0.000 1.246 181 W CB 0.576 30.052 29.460 0.027 0.000 1.184 181 W HN -0.260 nan 8.180 nan 0.000 0.563 182 K N 4.858 124.804 120.400 -0.757 0.000 2.259 182 K HA 0.115 4.432 4.320 -0.005 0.000 0.249 182 K C -1.074 174.620 176.600 -1.510 0.000 0.942 182 K CA -1.084 54.712 56.287 -0.817 0.000 0.816 182 K CB 1.369 33.617 32.500 -0.420 0.000 1.155 182 K HN 0.453 nan 8.250 nan 0.000 0.428 183 D N 0.497 120.177 120.400 -1.200 0.000 2.502 183 D HA 0.088 4.725 4.640 -0.005 0.000 0.249 183 D C 1.036 177.040 176.300 -0.492 0.000 1.188 183 D CA 2.032 55.486 54.000 -0.910 0.000 0.890 183 D CB 0.112 40.689 40.800 -0.371 0.000 1.140 183 D HN 0.757 nan 8.370 nan 0.000 0.505 184 G N 3.526 112.161 108.800 -0.276 0.000 2.253 184 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.209 184 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.209 184 G C 0.235 175.113 174.900 -0.036 0.000 0.997 184 G CA -0.018 45.029 45.100 -0.088 0.000 0.640 184 G HN 0.583 nan 8.290 nan 0.000 0.496 185 D N 1.133 121.447 120.400 -0.142 0.000 2.371 185 D HA 0.522 5.159 4.640 -0.005 0.000 0.242 185 D C 0.928 177.404 176.300 0.295 0.000 1.218 185 D CA 0.265 54.274 54.000 0.015 0.000 0.945 185 D CB 0.849 41.595 40.800 -0.091 0.000 1.137 185 D HN 0.128 nan 8.370 nan 0.000 0.464 186 S N -0.382 115.459 115.700 0.235 0.000 2.566 186 S HA 0.190 4.657 4.470 -0.005 0.000 0.280 186 S C 0.069 174.887 174.600 0.363 0.000 1.343 186 S CA -0.433 57.926 58.200 0.267 0.000 1.036 186 S CB 0.801 64.122 63.200 0.202 0.000 0.866 186 S HN 0.238 nan 8.310 nan 0.000 0.526 187 V N 3.403 123.454 119.914 0.228 0.000 3.204 187 V HA 0.624 4.742 4.120 -0.005 0.000 0.316 187 V C -0.844 175.226 176.094 -0.039 0.000 1.160 187 V CA -0.917 61.412 62.300 0.048 0.000 1.044 187 V CB 2.078 33.868 31.823 -0.054 0.000 1.136 187 V HN 0.872 nan 8.190 nan 0.000 0.455 188 M N 1.759 121.246 119.600 -0.187 0.000 2.528 188 M HA 0.509 4.986 4.480 -0.005 0.000 0.321 188 M C -0.953 175.188 176.300 -0.264 0.000 1.153 188 M CA -0.871 54.262 55.300 -0.277 0.000 0.951 188 M CB 1.906 34.313 32.600 -0.322 0.000 1.705 188 M HN 0.327 nan 8.290 nan 0.000 0.451 189 V N 3.347 123.099 119.914 -0.271 0.000 2.614 189 V HA 0.159 4.276 4.120 -0.005 0.000 0.291 189 V C 0.369 176.410 176.094 -0.089 0.000 1.049 189 V CA -0.514 61.658 62.300 -0.213 0.000 1.038 189 V CB 0.602 32.327 31.823 -0.163 0.000 0.980 189 V HN 0.662 nan 8.190 nan 0.000 0.481 190 L N 7.899 129.112 121.223 -0.017 0.000 2.499 190 L HA 0.121 4.458 4.340 -0.005 0.000 0.273 190 L C -0.678 176.197 176.870 0.008 0.000 1.195 190 L CA -1.066 53.772 54.840 -0.003 0.000 0.882 190 L CB 0.565 42.641 42.059 0.027 0.000 1.133 190 L HN 0.532 nan 8.230 nan 0.000 0.483 191 P HA -0.176 nan 4.420 nan 0.000 0.218 191 P C 1.148 178.458 177.300 0.016 0.000 1.146 191 P CA 1.381 64.489 63.100 0.012 0.000 0.813 191 P CB -0.112 31.587 31.700 -0.002 0.000 0.778 192 T N -3.428 111.134 114.554 0.014 0.000 3.148 192 T HA 0.119 4.466 4.350 -0.005 0.000 0.253 192 T C 0.952 175.667 174.700 0.025 0.000 1.134 192 T CA -0.054 62.055 62.100 0.015 0.000 1.051 192 T CB -0.767 68.107 68.868 0.009 0.000 0.959 192 T HN 0.033 nan 8.240 nan 0.000 0.525 193 I N 2.983 123.577 120.570 0.040 0.000 2.301 193 I HA 0.312 4.479 4.170 -0.005 0.000 0.292 193 I C -2.309 173.837 176.117 0.048 0.000 1.046 193 I CA -2.667 58.667 61.300 0.056 0.000 1.282 193 I CB 0.910 38.977 38.000 0.112 0.000 1.409 193 I HN -0.048 nan 8.210 nan 0.000 0.484 194 P HA -0.026 nan 4.420 nan 0.000 0.269 194 P C 0.753 178.071 177.300 0.031 0.000 1.217 194 P CA -0.052 63.063 63.100 0.025 0.000 0.783 194 P CB 0.786 32.494 31.700 0.014 0.000 0.898 195 E N 1.012 121.226 120.200 0.024 0.000 2.058 195 E HA -0.269 4.078 4.350 -0.005 0.000 0.194 195 E C 1.278 177.888 176.600 0.017 0.000 0.997 195 E CA 1.522 57.935 56.400 0.021 0.000 0.801 195 E CB 0.015 29.724 29.700 0.014 0.000 0.746 195 E HN 0.454 nan 8.360 nan 0.000 0.450 196 E N 0.675 120.881 120.200 0.010 0.000 2.085 196 E HA -0.225 4.122 4.350 -0.005 0.000 0.194 196 E C 1.923 178.522 176.600 -0.002 0.000 0.994 196 E CA 1.465 57.866 56.400 0.002 0.000 0.801 196 E CB -0.186 29.513 29.700 -0.001 0.000 0.743 196 E HN 0.362 nan 8.360 nan 0.000 0.453 197 E N 0.404 120.605 120.200 0.001 0.000 2.046 197 E HA -0.099 4.248 4.350 -0.005 0.000 0.190 197 E C 2.051 178.644 176.600 -0.012 0.000 0.982 197 E CA 0.837 57.228 56.400 -0.014 0.000 0.800 197 E CB -0.131 29.562 29.700 -0.011 0.000 0.756 197 E HN 0.256 nan 8.360 nan 0.000 0.449 198 A N 1.314 124.166 122.820 0.052 0.000 1.978 198 A HA -0.217 4.100 4.320 -0.005 0.000 0.220 198 A C 1.976 179.640 177.584 0.134 0.000 1.170 198 A CA 1.652 53.789 52.037 0.167 0.000 0.636 198 A CB -0.375 18.750 19.000 0.209 0.000 0.810 198 A HN 0.163 nan 8.150 nan 0.000 0.448 199 K N -0.146 120.284 120.400 0.050 0.000 2.063 199 K HA -0.162 4.155 4.320 -0.005 0.000 0.208 199 K C 1.977 178.577 176.600 0.000 0.000 1.048 199 K CA 1.849 58.149 56.287 0.021 0.000 0.928 199 K CB -0.138 32.362 32.500 0.000 0.000 0.713 199 K HN 0.496 nan 8.250 nan 0.000 0.442 200 K N 0.489 120.870 120.400 -0.032 0.000 2.128 200 K HA 0.045 4.362 4.320 -0.005 0.000 0.202 200 K C 2.100 178.625 176.600 -0.125 0.000 1.050 200 K CA 0.440 56.691 56.287 -0.061 0.000 0.966 200 K CB -0.001 32.464 32.500 -0.059 0.000 0.759 200 K HN 0.036 nan 8.250 nan 0.000 0.454 201 L N 0.359 121.446 121.223 -0.227 0.000 2.083 201 L HA -0.069 4.268 4.340 -0.005 0.000 0.209 201 L C 0.069 176.560 176.870 -0.631 0.000 1.083 201 L CA 1.183 55.721 54.840 -0.503 0.000 0.752 201 L CB 0.228 41.824 42.059 -0.772 0.000 0.899 201 L HN 0.070 nan 8.230 nan 0.000 0.433 202 F N -0.105 119.829 119.950 -0.025 0.000 2.371 202 F HA 0.310 4.833 4.527 -0.006 0.000 0.343 202 F C -1.357 174.420 175.800 -0.038 0.000 1.150 202 F CA -2.217 55.767 58.000 -0.027 0.000 1.220 202 F CB 0.061 39.040 39.000 -0.035 0.000 1.475 202 F HN -0.090 nan 8.300 nan 0.000 0.521 203 P HA -0.180 nan 4.420 nan 0.000 0.222 203 P C 1.049 178.384 177.300 0.059 0.000 1.147 203 P CA 1.213 64.341 63.100 0.048 0.000 0.790 203 P CB 0.340 32.055 31.700 0.025 0.000 0.780 204 K N -0.431 120.027 120.400 0.097 0.000 2.360 204 K HA 0.108 4.425 4.320 -0.005 0.000 0.201 204 K C 0.950 177.593 176.600 0.070 0.000 1.046 204 K CA 0.775 57.123 56.287 0.102 0.000 0.945 204 K CB -0.336 32.246 32.500 0.137 0.000 0.750 204 K HN 0.276 nan 8.250 nan 0.000 0.464 205 G N 0.086 108.865 108.800 -0.035 0.000 2.841 205 G HA2 -0.083 3.874 3.960 -0.005 0.000 0.684 205 G HA3 -0.083 3.874 3.960 -0.005 0.000 0.684 205 G C -1.230 173.278 174.900 -0.654 0.000 1.273 205 G CA -1.105 43.804 45.100 -0.318 0.000 0.811 205 G HN -0.055 nan 8.290 nan 0.000 0.631 206 V N 2.218 121.699 119.914 -0.722 0.000 2.409 206 V HA 0.706 4.823 4.120 -0.005 0.000 0.291 206 V C -0.447 175.215 176.094 -0.720 0.000 1.020 206 V CA -0.672 61.275 62.300 -0.588 0.000 0.848 206 V CB 1.227 32.919 31.823 -0.218 0.000 0.990 206 V HN 0.624 nan 8.190 nan 0.000 0.430 207 F N 1.994 121.975 119.950 0.051 0.000 2.388 207 F HA 0.519 5.045 4.527 -0.002 0.000 0.358 207 F C 0.777 176.626 175.800 0.082 0.000 1.122 207 F CA -0.635 57.401 58.000 0.061 0.000 1.056 207 F CB 1.433 40.469 39.000 0.060 0.000 1.155 207 F HN 0.300 nan 8.300 nan 0.000 0.461 208 T N 2.875 117.522 114.554 0.155 0.000 2.744 208 T HA 0.233 4.580 4.350 -0.005 0.000 0.291 208 T C -0.099 174.655 174.700 0.089 0.000 0.957 208 T CA -0.790 61.361 62.100 0.084 0.000 1.002 208 T CB 0.784 69.665 68.868 0.021 0.000 0.919 208 T HN 0.358 nan 8.240 nan 0.000 0.468 209 K N 3.337 123.786 120.400 0.082 0.000 2.339 209 K HA 0.116 4.433 4.320 -0.005 0.000 0.286 209 K C 0.133 176.717 176.600 -0.028 0.000 1.050 209 K CA -0.279 56.038 56.287 0.051 0.000 0.956 209 K CB 0.476 33.034 32.500 0.096 0.000 0.990 209 K HN 0.608 nan 8.250 nan 0.000 0.475 210 E N 4.662 124.853 120.200 -0.014 0.000 2.324 210 E HA 0.104 4.451 4.350 -0.005 0.000 0.271 210 E C -0.876 175.700 176.600 -0.041 0.000 1.028 210 E CA -0.495 55.889 56.400 -0.027 0.000 0.890 210 E CB 0.426 30.122 29.700 -0.006 0.000 1.004 210 E HN 0.368 nan 8.360 nan 0.000 0.431 211 L N 5.992 127.180 121.223 -0.058 0.000 2.319 211 L HA 0.346 4.683 4.340 -0.005 0.000 0.267 211 L C -1.584 175.283 176.870 -0.005 0.000 1.011 211 L CA -2.503 52.310 54.840 -0.044 0.000 0.818 211 L CB 0.814 42.816 42.059 -0.095 0.000 1.316 211 L HN 0.534 nan 8.230 nan 0.000 0.432 212 P HA -0.147 nan 4.420 nan 0.000 0.216 212 P C 1.552 178.872 177.300 0.032 0.000 1.153 212 P CA 1.468 64.582 63.100 0.022 0.000 0.858 212 P CB 0.320 32.036 31.700 0.028 0.000 0.789 213 S N -1.618 114.113 115.700 0.053 0.000 2.442 213 S HA 0.007 4.474 4.470 -0.005 0.000 0.236 213 S C 1.873 176.508 174.600 0.059 0.000 1.007 213 S CA 1.106 59.347 58.200 0.069 0.000 0.965 213 S CB -1.488 61.785 63.200 0.122 0.000 0.773 213 S HN 0.334 nan 8.310 nan 0.000 0.504 214 G N 0.840 109.664 108.800 0.041 0.000 2.179 214 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.260 214 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.260 214 G C 0.011 174.936 174.900 0.042 0.000 0.977 214 G CA 0.405 45.523 45.100 0.030 0.000 0.641 214 G HN 0.647 nan 8.290 nan 0.000 0.533 215 K N 0.266 120.715 120.400 0.083 0.000 2.202 215 K HA 0.463 4.781 4.320 -0.005 0.000 0.264 215 K C 0.382 177.011 176.600 0.049 0.000 1.010 215 K CA -0.078 56.292 56.287 0.140 0.000 0.940 215 K CB 0.606 33.307 32.500 0.334 0.000 0.983 215 K HN 0.141 nan 8.250 nan 0.000 0.475 216 K N 2.811 123.256 120.400 0.074 0.000 2.655 216 K HA 0.103 4.420 4.320 -0.005 0.000 0.213 216 K C -0.313 176.313 176.600 0.043 0.000 1.126 216 K CA -0.138 56.147 56.287 -0.003 0.000 1.076 216 K CB 0.307 32.815 32.500 0.013 0.000 1.644 216 K HN 0.627 nan 8.250 nan 0.000 0.523 217 Y N -1.892 118.400 120.300 -0.014 0.000 2.462 217 Y HA 0.312 4.858 4.550 -0.007 0.000 0.253 217 Y C 0.494 176.353 175.900 -0.068 0.000 1.095 217 Y CA -0.650 57.428 58.100 -0.036 0.000 1.283 217 Y CB 0.354 38.795 38.460 -0.032 0.000 1.138 217 Y HN 0.054 nan 8.280 nan 0.000 0.522 218 L N 3.786 124.784 121.223 -0.375 0.000 2.399 218 L HA 0.349 4.686 4.340 -0.005 0.000 0.257 218 L C -0.534 176.229 176.870 -0.179 0.000 1.236 218 L CA 0.111 54.780 54.840 -0.285 0.000 1.144 218 L CB -0.098 41.771 42.059 -0.316 0.000 1.379 218 L HN 0.207 nan 8.230 nan 0.000 0.414 219 R N 2.266 122.645 120.500 -0.202 0.000 2.343 219 R HA 0.441 4.778 4.340 -0.005 0.000 0.320 219 R C -1.372 174.804 176.300 -0.206 0.000 0.956 219 R CA -0.583 55.449 56.100 -0.114 0.000 0.836 219 R CB 1.511 31.758 30.300 -0.088 0.000 1.151 219 R HN 0.193 nan 8.270 nan 0.000 0.450 220 Y N 0.236 120.556 120.300 0.033 0.000 2.457 220 Y HA 0.491 5.039 4.550 -0.002 0.000 0.333 220 Y C 0.705 176.657 175.900 0.086 0.000 1.119 220 Y CA -0.453 57.688 58.100 0.067 0.000 1.143 220 Y CB 2.542 41.087 38.460 0.141 0.000 1.230 220 Y HN 0.403 nan 8.280 nan 0.000 0.469 221 T N 3.112 117.779 114.554 0.188 0.000 2.932 221 T HA 0.432 4.779 4.350 -0.005 0.000 0.318 221 T C -3.015 171.770 174.700 0.141 0.000 1.265 221 T CA -2.051 60.095 62.100 0.076 0.000 1.036 221 T CB 1.387 70.065 68.868 -0.318 0.000 1.209 221 T HN 0.198 nan 8.240 nan 0.000 0.484 222 P HA 0.093 nan 4.420 nan 0.000 0.268 222 P C -0.846 176.535 177.300 0.134 0.000 1.208 222 P CA -0.084 63.120 63.100 0.174 0.000 0.777 222 P CB 0.269 32.076 31.700 0.179 0.000 0.875 223 Q N 4.037 123.928 119.800 0.153 0.000 2.244 223 Q HA 0.061 4.398 4.340 -0.005 0.000 0.278 223 Q C -1.712 174.372 176.000 0.141 0.000 1.093 223 Q CA -1.301 54.600 55.803 0.164 0.000 0.916 223 Q CB -0.066 28.802 28.738 0.215 0.000 1.159 223 Q HN 0.307 nan 8.270 nan 0.000 0.384 224 P HA 0.000 nan 4.420 nan 0.000 0.216 224 P CA 0.000 63.197 63.100 0.161 0.000 0.800 224 P CB 0.000 31.846 31.700 0.243 0.000 0.726