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 2yvp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSPWERILLE EILSEPVRLV KERVRTHTGR ELTYVYRPGP VAASFVLPVT DATA SEQUENCE ERGTALLVRQ YRHPTGKFLL EVPAGKVDEG ETPEAAARRE LREEVGAEAE DATA SEQUENCE TLIPLPSFHP QPSFTAVVFH PFLALKARVV TPPTLEEGEL LESLELPLTE DATA SEQUENCE VYALLAKGEI QDASTALTLF YAEPHLKRLG LL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 S N 2.290 117.974 115.700 -0.026 0.000 2.565 2 S HA 0.522 4.992 4.470 -0.000 0.000 0.276 2 S C -0.721 173.875 174.600 -0.007 0.000 1.326 2 S CA -0.635 57.536 58.200 -0.049 0.000 1.045 2 S CB 0.968 64.145 63.200 -0.038 0.000 0.918 2 S HN 0.435 nan 8.310 nan 0.000 0.505 3 P HA 0.106 nan 4.420 nan 0.000 0.229 3 P C -0.607 176.897 177.300 0.340 0.000 1.160 3 P CA 0.496 63.636 63.100 0.066 0.000 0.777 3 P CB 0.126 31.787 31.700 -0.065 0.000 0.814 4 W N 1.285 122.573 121.300 -0.021 0.000 2.632 4 W HA 0.462 5.122 4.660 -0.000 0.000 0.328 4 W C 0.196 176.704 176.519 -0.019 0.000 1.044 4 W CA -1.634 55.702 57.345 -0.015 0.000 1.225 4 W CB 0.981 30.414 29.460 -0.045 0.000 1.396 4 W HN -0.118 nan 8.180 nan 0.000 0.499 5 E N 3.040 123.351 120.200 0.184 0.000 2.175 5 E HA 0.344 4.694 4.350 -0.000 0.000 0.278 5 E C -0.174 176.474 176.600 0.080 0.000 0.969 5 E CA -0.801 55.660 56.400 0.102 0.000 0.796 5 E CB 1.280 31.016 29.700 0.060 0.000 1.104 5 E HN 0.431 nan 8.360 nan 0.000 0.395 6 R N 4.765 125.312 120.500 0.077 0.000 2.442 6 R HA 0.133 4.473 4.340 -0.000 0.000 0.291 6 R C 0.406 176.732 176.300 0.043 0.000 1.069 6 R CA 0.111 56.254 56.100 0.070 0.000 1.022 6 R CB 0.461 30.804 30.300 0.072 0.000 0.976 6 R HN 0.730 nan 8.270 nan 0.000 0.443 7 I N 3.178 123.769 120.570 0.035 0.000 2.900 7 I HA 0.106 4.276 4.170 -0.000 0.000 0.251 7 I C -0.209 175.922 176.117 0.023 0.000 1.102 7 I CA 0.068 61.380 61.300 0.019 0.000 1.457 7 I CB 0.300 38.302 38.000 0.004 0.000 1.285 7 I HN 0.389 nan 8.210 nan 0.000 0.459 8 L N 0.546 121.787 121.223 0.030 0.000 2.513 8 L HA 0.492 4.831 4.340 -0.000 0.000 0.261 8 L C -1.444 175.449 176.870 0.039 0.000 0.945 8 L CA -0.442 54.415 54.840 0.028 0.000 0.848 8 L CB 2.080 44.150 42.059 0.017 0.000 1.334 8 L HN -0.091 nan 8.230 nan 0.000 0.407 9 L N 3.616 124.859 121.223 0.032 0.000 2.298 9 L HA 0.585 4.925 4.340 -0.000 0.000 0.284 9 L C -0.477 176.394 176.870 0.001 0.000 1.013 9 L CA 0.107 54.963 54.840 0.027 0.000 0.824 9 L CB 1.319 43.396 42.059 0.030 0.000 1.221 9 L HN 0.733 nan 8.230 nan 0.000 0.418 10 E N 3.902 124.097 120.200 -0.009 0.000 2.166 10 E HA 0.230 4.580 4.350 -0.000 0.000 0.275 10 E C -1.038 175.538 176.600 -0.040 0.000 0.941 10 E CA -0.616 55.774 56.400 -0.017 0.000 0.784 10 E CB 1.168 30.864 29.700 -0.007 0.000 1.115 10 E HN 0.688 nan 8.360 nan 0.000 0.399 11 E N 5.300 125.479 120.200 -0.035 0.000 2.152 11 E HA 0.065 4.414 4.350 -0.000 0.000 0.285 11 E C 0.589 177.172 176.600 -0.028 0.000 1.043 11 E CA -0.449 55.925 56.400 -0.044 0.000 0.839 11 E CB 0.583 30.264 29.700 -0.032 0.000 1.069 11 E HN 0.581 nan 8.360 nan 0.000 0.399 12 I N 4.329 124.880 120.570 -0.031 0.000 2.703 12 I HA 0.099 4.268 4.170 -0.000 0.000 0.259 12 I C 0.376 176.492 176.117 -0.000 0.000 1.151 12 I CA 0.567 61.860 61.300 -0.010 0.000 1.470 12 I CB -0.571 37.427 38.000 -0.002 0.000 1.112 12 I HN 0.497 nan 8.210 nan 0.000 0.437 13 L N -0.967 120.253 121.223 -0.004 0.000 2.545 13 L HA 0.260 4.600 4.340 -0.000 0.000 0.258 13 L C 0.747 177.618 176.870 0.002 0.000 0.942 13 L CA 0.072 54.917 54.840 0.007 0.000 0.855 13 L CB 1.875 43.947 42.059 0.022 0.000 1.374 13 L HN 0.007 nan 8.230 nan 0.000 0.411 14 S N 0.473 116.177 115.700 0.006 0.000 2.545 14 S HA 0.336 4.806 4.470 -0.000 0.000 0.232 14 S C 0.135 174.743 174.600 0.014 0.000 1.070 14 S CA 0.218 58.421 58.200 0.005 0.000 0.923 14 S CB 0.051 63.253 63.200 0.003 0.000 0.806 14 S HN 0.684 nan 8.310 nan 0.000 0.506 15 E N 1.384 121.594 120.200 0.017 0.000 2.383 15 E HA 0.362 4.712 4.350 -0.000 0.000 0.275 15 E C -2.774 173.841 176.600 0.025 0.000 0.918 15 E CA -1.647 54.766 56.400 0.022 0.000 0.764 15 E CB 1.137 30.847 29.700 0.017 0.000 1.252 15 E HN 0.074 nan 8.360 nan 0.000 0.449 16 P HA 0.104 nan 4.420 nan 0.000 0.241 16 P C 0.043 177.369 177.300 0.043 0.000 1.191 16 P CA 0.130 63.249 63.100 0.032 0.000 0.771 16 P CB 0.422 32.141 31.700 0.031 0.000 0.929 17 V N 0.496 120.439 119.914 0.049 0.000 2.709 17 V HA 0.327 4.447 4.120 -0.000 0.000 0.308 17 V C 0.149 176.272 176.094 0.048 0.000 1.062 17 V CA -1.072 61.266 62.300 0.063 0.000 0.901 17 V CB 2.845 34.721 31.823 0.089 0.000 1.003 17 V HN -0.076 nan 8.190 nan 0.000 0.425 18 R N 3.886 124.408 120.500 0.037 0.000 2.265 18 R HA 0.708 5.048 4.340 -0.000 0.000 0.314 18 R C -1.577 174.715 176.300 -0.014 0.000 1.053 18 R CA -0.312 55.792 56.100 0.007 0.000 0.931 18 R CB 0.591 30.889 30.300 -0.004 0.000 1.024 18 R HN 0.691 nan 8.270 nan 0.000 0.457 19 L N 5.295 126.497 121.223 -0.035 0.000 2.408 19 L HA 0.525 4.865 4.340 -0.000 0.000 0.268 19 L C -0.617 176.171 176.870 -0.136 0.000 0.986 19 L CA -1.125 53.671 54.840 -0.074 0.000 0.820 19 L CB 2.113 44.185 42.059 0.021 0.000 1.303 19 L HN 0.459 nan 8.230 nan 0.000 0.411 20 V N -0.107 119.643 119.914 -0.274 0.000 3.001 20 V HA 0.652 4.772 4.120 -0.000 0.000 0.314 20 V C -0.860 175.100 176.094 -0.223 0.000 1.099 20 V CA -0.876 61.256 62.300 -0.280 0.000 0.989 20 V CB 2.052 33.622 31.823 -0.421 0.000 1.040 20 V HN 0.783 nan 8.190 nan 0.000 0.434 21 K N 1.972 122.312 120.400 -0.100 0.000 2.535 21 K HA 0.492 4.812 4.320 -0.000 0.000 0.253 21 K C -0.871 175.753 176.600 0.039 0.000 0.953 21 K CA -0.316 55.969 56.287 -0.003 0.000 0.863 21 K CB 1.570 34.073 32.500 0.006 0.000 1.111 21 K HN 1.013 nan 8.250 nan 0.000 0.431 22 E N 3.747 124.034 120.200 0.144 0.000 2.171 22 E HA 0.233 4.583 4.350 -0.000 0.000 0.271 22 E C -1.164 175.524 176.600 0.147 0.000 0.916 22 E CA -1.002 55.500 56.400 0.169 0.000 0.774 22 E CB 1.168 31.056 29.700 0.314 0.000 1.128 22 E HN 0.328 nan 8.360 nan 0.000 0.403 23 R N 3.426 123.975 120.500 0.082 0.000 2.221 23 R HA 0.304 4.644 4.340 -0.000 0.000 0.327 23 R C -0.952 175.367 176.300 0.032 0.000 1.033 23 R CA -0.363 55.761 56.100 0.040 0.000 0.887 23 R CB 0.760 31.070 30.300 0.016 0.000 1.057 23 R HN 0.352 nan 8.270 nan 0.000 0.455 24 V N 1.208 121.113 119.914 -0.014 0.000 3.074 24 V HA 0.692 4.812 4.120 -0.000 0.000 0.314 24 V C -0.681 175.327 176.094 -0.143 0.000 1.117 24 V CA -1.220 61.053 62.300 -0.044 0.000 1.014 24 V CB 2.045 33.851 31.823 -0.029 0.000 1.057 24 V HN 0.760 nan 8.190 nan 0.000 0.438 25 R N 1.640 122.069 120.500 -0.119 0.000 2.295 25 R HA 0.596 4.936 4.340 -0.000 0.000 0.324 25 R C 0.376 176.531 176.300 -0.242 0.000 0.968 25 R CA 0.245 56.252 56.100 -0.155 0.000 0.837 25 R CB 1.329 31.586 30.300 -0.072 0.000 1.133 25 R HN 1.169 nan 8.270 nan 0.000 0.450 26 T N 0.336 114.634 114.554 -0.426 0.000 2.793 26 T HA 0.049 4.399 4.350 -0.000 0.000 0.299 26 T C 1.368 175.965 174.700 -0.170 0.000 1.038 26 T CA 0.071 61.812 62.100 -0.598 0.000 0.948 26 T CB 0.416 68.776 68.868 -0.847 0.000 1.231 26 T HN 0.831 nan 8.240 nan 0.000 0.538 27 H N -1.477 117.649 119.070 0.094 0.000 2.545 27 H HA 0.083 4.639 4.556 -0.000 0.000 0.282 27 H C 1.821 177.181 175.328 0.053 0.000 1.020 27 H CA 1.225 57.359 56.048 0.144 0.000 1.243 27 H CB -0.801 29.092 29.762 0.219 0.000 1.377 27 H HN 0.713 nan 8.280 nan 0.000 0.581 28 T N -3.968 110.340 114.554 -0.410 0.000 3.086 28 T HA 0.316 4.666 4.350 -0.000 0.000 0.250 28 T C 1.868 176.480 174.700 -0.148 0.000 1.074 28 T CA 0.192 62.148 62.100 -0.241 0.000 0.988 28 T CB -0.050 68.638 68.868 -0.299 0.000 0.988 28 T HN 0.702 nan 8.240 nan 0.000 0.530 29 G N 1.601 110.316 108.800 -0.143 0.000 2.179 29 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 29 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 29 G C 0.249 175.079 174.900 -0.116 0.000 0.977 29 G CA 0.098 45.140 45.100 -0.096 0.000 0.641 29 G HN 0.700 nan 8.290 nan 0.000 0.533 30 R N 0.504 120.907 120.500 -0.162 0.000 2.553 30 R HA 0.615 4.955 4.340 -0.000 0.000 0.263 30 R C 0.160 176.352 176.300 -0.179 0.000 1.066 30 R CA -0.569 55.443 56.100 -0.147 0.000 1.135 30 R CB 0.796 31.009 30.300 -0.146 0.000 1.148 30 R HN 0.405 nan 8.270 nan 0.000 0.558 31 E N 0.993 121.108 120.200 -0.142 0.000 2.248 31 E HA 0.417 4.767 4.350 -0.000 0.000 0.272 31 E C -0.906 175.598 176.600 -0.160 0.000 1.008 31 E CA -0.580 55.734 56.400 -0.144 0.000 0.856 31 E CB 1.726 31.373 29.700 -0.089 0.000 1.120 31 E HN 0.238 nan 8.360 nan 0.000 0.397 32 L N 0.492 121.610 121.223 -0.176 0.000 2.466 32 L HA 0.431 4.771 4.340 -0.000 0.000 0.258 32 L C -1.287 175.542 176.870 -0.068 0.000 0.973 32 L CA -0.407 54.343 54.840 -0.150 0.000 0.826 32 L CB 2.585 44.480 42.059 -0.274 0.000 1.372 32 L HN 0.431 nan 8.230 nan 0.000 0.409 33 T N 2.685 117.231 114.554 -0.012 0.000 2.749 33 T HA 0.397 4.747 4.350 -0.000 0.000 0.287 33 T C -1.412 173.348 174.700 0.101 0.000 0.970 33 T CA 0.069 62.196 62.100 0.045 0.000 0.980 33 T CB 0.523 69.403 68.868 0.021 0.000 0.924 33 T HN 0.399 nan 8.240 nan 0.000 0.456 34 Y N 3.102 123.458 120.300 0.094 0.000 2.341 34 Y HA 0.557 5.107 4.550 -0.000 0.000 0.338 34 Y C -0.637 175.415 175.900 0.253 0.000 0.965 34 Y CA -0.762 57.446 58.100 0.179 0.000 1.108 34 Y CB 1.108 39.708 38.460 0.232 0.000 1.180 34 Y HN 0.355 nan 8.280 nan 0.000 0.458 35 V N 7.525 127.457 119.914 0.030 0.000 2.435 35 V HA 0.467 4.587 4.120 -0.000 0.000 0.290 35 V C -1.084 175.028 176.094 0.031 0.000 1.030 35 V CA -0.644 61.709 62.300 0.087 0.000 0.881 35 V CB 0.647 32.513 31.823 0.072 0.000 0.983 35 V HN 0.711 nan 8.190 nan 0.000 0.445 36 Y N 2.348 122.456 120.300 -0.321 0.000 2.713 36 Y HA 0.668 5.217 4.550 -0.000 0.000 0.335 36 Y C -0.879 174.715 175.900 -0.510 0.000 1.222 36 Y CA -1.602 56.073 58.100 -0.709 0.000 1.061 36 Y CB 1.273 39.577 38.460 -0.260 0.000 1.314 36 Y HN 0.421 nan 8.280 nan 0.000 0.453 37 R N 3.617 123.875 120.500 -0.403 0.000 2.198 37 R HA 0.439 4.779 4.340 -0.000 0.000 0.339 37 R C -2.942 173.366 176.300 0.013 0.000 1.020 37 R CA -2.146 53.867 56.100 -0.144 0.000 0.864 37 R CB 0.922 31.236 30.300 0.023 0.000 1.105 37 R HN 0.656 nan 8.270 nan 0.000 0.463 38 P HA 0.174 nan 4.420 nan 0.000 0.274 38 P C -0.151 177.206 177.300 0.094 0.000 1.237 38 P CA -0.214 62.932 63.100 0.076 0.000 0.793 38 P CB 1.091 32.751 31.700 -0.068 0.000 0.977 39 G N 1.159 110.030 108.800 0.119 0.000 2.613 39 G HA2 0.628 4.588 3.960 -0.000 0.000 0.303 39 G HA3 0.628 4.588 3.960 -0.000 0.000 0.303 39 G C -2.452 172.493 174.900 0.075 0.000 1.312 39 G CA -1.196 43.961 45.100 0.095 0.000 1.036 39 G HN 0.387 nan 8.290 nan 0.000 0.513 40 P HA 0.550 nan 4.420 nan 0.000 0.285 40 P C -1.051 176.304 177.300 0.092 0.000 1.259 40 P CA -0.544 62.605 63.100 0.083 0.000 0.794 40 P CB 1.768 33.511 31.700 0.072 0.000 0.940 41 V N 1.023 121.006 119.914 0.116 0.000 3.048 41 V HA 0.843 4.962 4.120 -0.000 0.000 0.303 41 V C -1.640 174.560 176.094 0.177 0.000 1.214 41 V CA -0.475 61.904 62.300 0.132 0.000 0.984 41 V CB 1.963 33.862 31.823 0.128 0.000 1.054 41 V HN 0.899 nan 8.190 nan 0.000 0.430 42 A N 3.976 126.920 122.820 0.205 0.000 2.609 42 A HA 1.091 5.411 4.320 -0.000 0.000 0.291 42 A C -0.794 176.963 177.584 0.288 0.000 1.096 42 A CA -0.165 52.045 52.037 0.289 0.000 0.684 42 A CB 1.843 21.052 19.000 0.349 0.000 1.282 42 A HN 2.415 nan 8.150 nan 0.000 0.412 43 A N -0.043 122.992 122.820 0.359 0.000 2.539 43 A HA 0.855 5.175 4.320 -0.000 0.000 0.296 43 A C -0.493 177.210 177.584 0.197 0.000 1.073 43 A CA -0.342 51.791 52.037 0.161 0.000 0.700 43 A CB 1.475 20.462 19.000 -0.022 0.000 1.296 43 A HN 1.249 nan 8.150 nan 0.000 0.405 44 S N 0.012 115.751 115.700 0.065 0.000 2.503 44 S HA 0.814 5.284 4.470 -0.000 0.000 0.301 44 S C -1.379 173.207 174.600 -0.023 0.000 1.087 44 S CA -0.141 58.184 58.200 0.208 0.000 1.042 44 S CB 0.658 63.978 63.200 0.200 0.000 1.043 44 S HN 0.426 nan 8.310 nan 0.000 0.489 45 F N 1.406 121.408 119.950 0.086 0.000 2.507 45 F HA 0.630 5.157 4.527 -0.000 0.000 0.325 45 F C -0.151 175.761 175.800 0.188 0.000 1.116 45 F CA -0.779 57.256 58.000 0.059 0.000 0.930 45 F CB 1.826 40.848 39.000 0.037 0.000 1.146 45 F HN 0.298 nan 8.300 nan 0.000 0.447 46 V N 6.105 126.146 119.914 0.211 0.000 2.525 46 V HA 0.551 4.671 4.120 -0.000 0.000 0.299 46 V C -1.669 174.518 176.094 0.156 0.000 1.034 46 V CA -0.809 61.618 62.300 0.211 0.000 0.863 46 V CB 1.712 33.595 31.823 0.100 0.000 0.999 46 V HN 0.608 nan 8.190 nan 0.000 0.423 47 L N 10.412 131.740 121.223 0.176 0.000 2.295 47 L HA 0.689 5.028 4.340 -0.000 0.000 0.288 47 L C -2.485 174.448 176.870 0.104 0.000 1.079 47 L CA -1.428 53.491 54.840 0.133 0.000 0.830 47 L CB 1.124 43.272 42.059 0.150 0.000 1.200 47 L HN 0.471 nan 8.230 nan 0.000 0.438 48 P HA 0.282 nan 4.420 nan 0.000 0.295 48 P C -1.172 176.161 177.300 0.054 0.000 1.354 48 P CA -0.300 62.831 63.100 0.053 0.000 0.814 48 P CB 1.428 33.146 31.700 0.030 0.000 0.935 49 V N 3.741 123.690 119.914 0.058 0.000 2.513 49 V HA 0.463 4.583 4.120 -0.000 0.000 0.299 49 V C 0.952 177.071 176.094 0.043 0.000 1.035 49 V CA -0.363 61.972 62.300 0.059 0.000 0.889 49 V CB 1.770 33.639 31.823 0.076 0.000 0.988 49 V HN 0.594 nan 8.190 nan 0.000 0.440 50 T N 0.539 115.116 114.554 0.038 0.000 2.824 50 T HA 0.320 4.670 4.350 -0.000 0.000 0.277 50 T C 0.774 175.491 174.700 0.028 0.000 0.975 50 T CA -0.462 61.655 62.100 0.028 0.000 0.966 50 T CB 1.077 69.960 68.868 0.023 0.000 1.054 50 T HN 0.661 nan 8.240 nan 0.000 0.533 51 E N -0.397 119.815 120.200 0.022 0.000 2.418 51 E HA -0.005 4.345 4.350 -0.000 0.000 0.197 51 E C 1.707 178.319 176.600 0.020 0.000 1.026 51 E CA 0.342 56.754 56.400 0.020 0.000 0.862 51 E CB 0.032 29.741 29.700 0.016 0.000 0.799 51 E HN 0.483 nan 8.360 nan 0.000 0.518 52 R N -0.411 120.102 120.500 0.021 0.000 2.356 52 R HA 0.103 4.443 4.340 -0.000 0.000 0.234 52 R C 0.811 177.126 176.300 0.025 0.000 0.929 52 R CA 0.414 56.526 56.100 0.020 0.000 1.084 52 R CB 0.569 30.880 30.300 0.017 0.000 1.105 52 R HN 0.125 nan 8.270 nan 0.000 0.515 53 G N 1.447 110.265 108.800 0.030 0.000 2.221 53 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.265 53 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.265 53 G C 0.164 175.092 174.900 0.046 0.000 1.041 53 G CA 0.719 45.842 45.100 0.038 0.000 0.807 53 G HN 0.434 nan 8.290 nan 0.000 0.502 54 T N -2.976 111.604 114.554 0.044 0.000 2.940 54 T HA 0.914 5.264 4.350 -0.000 0.000 0.288 54 T C -0.027 174.703 174.700 0.050 0.000 1.045 54 T CA 0.102 62.229 62.100 0.044 0.000 1.018 54 T CB 2.570 71.457 68.868 0.031 0.000 1.151 54 T HN 1.735 nan 8.240 nan 0.000 0.529 55 A N 1.466 124.314 122.820 0.047 0.000 2.365 55 A HA 0.742 5.062 4.320 -0.000 0.000 0.318 55 A C -0.499 177.104 177.584 0.032 0.000 1.091 55 A CA -1.057 51.007 52.037 0.046 0.000 0.763 55 A CB 0.903 19.933 19.000 0.049 0.000 1.248 55 A HN 0.899 nan 8.150 nan 0.000 0.442 56 L N 3.348 124.589 121.223 0.030 0.000 2.259 56 L HA 0.428 4.767 4.340 -0.000 0.000 0.288 56 L C -0.563 176.321 176.870 0.024 0.000 1.051 56 L CA 0.018 54.872 54.840 0.023 0.000 0.824 56 L CB 0.133 42.203 42.059 0.018 0.000 1.206 56 L HN 0.599 nan 8.230 nan 0.000 0.429 57 L N 3.665 124.901 121.223 0.022 0.000 2.260 57 L HA 0.768 5.108 4.340 -0.000 0.000 0.265 57 L C -0.181 176.706 176.870 0.028 0.000 1.015 57 L CA -1.168 53.687 54.840 0.026 0.000 0.826 57 L CB 2.196 44.269 42.059 0.022 0.000 1.373 57 L HN 0.320 nan 8.230 nan 0.000 0.450 58 V N -0.939 118.998 119.914 0.038 0.000 2.823 58 V HA 0.714 4.834 4.120 -0.000 0.000 0.312 58 V C -0.857 175.283 176.094 0.076 0.000 1.072 58 V CA -0.893 61.437 62.300 0.050 0.000 0.937 58 V CB 1.857 33.705 31.823 0.042 0.000 1.013 58 V HN 0.744 nan 8.190 nan 0.000 0.430 59 R N 2.629 123.192 120.500 0.105 0.000 2.275 59 R HA 0.576 4.916 4.340 -0.000 0.000 0.326 59 R C -0.661 175.797 176.300 0.264 0.000 0.973 59 R CA -0.239 55.959 56.100 0.163 0.000 0.854 59 R CB 1.101 31.474 30.300 0.123 0.000 1.156 59 R HN 1.020 nan 8.270 nan 0.000 0.487 60 Q N 3.900 123.846 119.800 0.244 0.000 2.353 60 Q HA 0.242 4.582 4.340 -0.000 0.000 0.268 60 Q C -1.476 174.555 176.000 0.051 0.000 1.045 60 Q CA -1.072 54.846 55.803 0.191 0.000 0.811 60 Q CB 1.288 30.076 28.738 0.084 0.000 1.305 60 Q HN 0.667 nan 8.270 nan 0.000 0.447 61 Y N 3.825 123.942 120.300 -0.305 0.000 2.465 61 Y HA 0.196 4.746 4.550 -0.000 0.000 0.331 61 Y C -0.836 174.896 175.900 -0.280 0.000 1.102 61 Y CA 0.113 57.772 58.100 -0.734 0.000 1.358 61 Y CB 0.568 38.502 38.460 -0.876 0.000 1.213 61 Y HN 0.492 nan 8.280 nan 0.000 0.525 62 R N 6.244 126.249 120.500 -0.825 0.000 2.312 62 R HA 0.083 4.422 4.340 -0.000 0.000 0.310 62 R C 1.186 177.023 176.300 -0.773 0.000 1.064 62 R CA -0.322 55.446 56.100 -0.553 0.000 0.983 62 R CB -0.038 30.106 30.300 -0.260 0.000 1.139 62 R HN 0.978 nan 8.270 nan 0.000 0.536 63 H N 3.412 121.954 119.070 -0.879 0.000 2.357 63 H HA -0.103 4.453 4.556 -0.000 0.000 0.296 63 H C -0.962 174.200 175.328 -0.277 0.000 1.108 63 H CA 1.994 57.678 56.048 -0.607 0.000 1.273 63 H CB -0.022 29.636 29.762 -0.172 0.000 1.367 63 H HN 0.242 nan 8.280 nan 0.000 0.498 64 P HA -0.109 nan 4.420 nan 0.000 0.219 64 P C 1.471 178.628 177.300 -0.237 0.000 1.146 64 P CA 2.244 65.197 63.100 -0.246 0.000 0.808 64 P CB -0.216 31.409 31.700 -0.125 0.000 0.779 65 T N -6.059 108.353 114.554 -0.237 0.000 3.037 65 T HA 0.291 4.640 4.350 -0.000 0.000 0.251 65 T C 1.665 176.274 174.700 -0.152 0.000 1.079 65 T CA 0.617 62.618 62.100 -0.165 0.000 1.067 65 T CB -0.727 68.065 68.868 -0.126 0.000 0.948 65 T HN 0.197 nan 8.240 nan 0.000 0.496 66 G N 1.517 110.181 108.800 -0.228 0.000 2.189 66 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.267 66 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.267 66 G C -0.044 174.902 174.900 0.078 0.000 0.975 66 G CA 0.632 45.705 45.100 -0.045 0.000 0.644 66 G HN 0.720 nan 8.290 nan 0.000 0.537 67 K N -0.987 119.379 120.400 -0.057 0.000 2.238 67 K HA 0.717 5.037 4.320 -0.000 0.000 0.239 67 K C -0.808 175.792 176.600 -0.001 0.000 0.987 67 K CA -1.011 55.315 56.287 0.066 0.000 0.857 67 K CB 1.242 33.771 32.500 0.049 0.000 1.154 67 K HN -0.012 nan 8.250 nan 0.000 0.439 68 F N 1.838 121.870 119.950 0.137 0.000 2.410 68 F HA 0.340 4.867 4.527 -0.000 0.000 0.349 68 F C -0.069 175.769 175.800 0.065 0.000 1.117 68 F CA -0.580 57.499 58.000 0.131 0.000 1.104 68 F CB 0.661 39.741 39.000 0.133 0.000 1.122 68 F HN 0.054 nan 8.300 nan 0.000 0.483 69 L N 4.400 125.725 121.223 0.169 0.000 2.334 69 L HA 0.473 4.813 4.340 -0.000 0.000 0.273 69 L C -0.773 176.166 176.870 0.116 0.000 1.013 69 L CA -1.320 53.589 54.840 0.114 0.000 0.816 69 L CB 1.847 43.943 42.059 0.062 0.000 1.278 69 L HN 0.387 nan 8.230 nan 0.000 0.431 70 L N 2.631 123.905 121.223 0.085 0.000 2.315 70 L HA 0.339 4.679 4.340 -0.000 0.000 0.283 70 L C -0.397 176.509 176.870 0.060 0.000 1.089 70 L CA 0.628 55.507 54.840 0.064 0.000 0.833 70 L CB 0.263 42.343 42.059 0.035 0.000 1.170 70 L HN 0.572 nan 8.230 nan 0.000 0.442 71 E N 3.003 123.244 120.200 0.069 0.000 2.416 71 E HA 0.539 4.888 4.350 -0.000 0.000 0.273 71 E C -1.206 175.443 176.600 0.080 0.000 0.935 71 E CA -1.128 55.327 56.400 0.091 0.000 0.784 71 E CB 2.055 31.822 29.700 0.112 0.000 1.301 71 E HN 0.451 nan 8.360 nan 0.000 0.454 72 V N -1.360 118.626 119.914 0.121 0.000 2.834 72 V HA 0.416 4.536 4.120 -0.000 0.000 0.301 72 V C -2.455 173.662 176.094 0.038 0.000 1.066 72 V CA -2.084 60.275 62.300 0.098 0.000 1.052 72 V CB 0.147 32.067 31.823 0.162 0.000 1.021 72 V HN 0.480 nan 8.190 nan 0.000 0.480 73 P HA 0.500 nan 4.420 nan 0.000 0.267 73 P C -0.402 176.769 177.300 -0.215 0.000 1.200 73 P CA 0.467 63.516 63.100 -0.085 0.000 0.772 73 P CB 0.730 32.396 31.700 -0.056 0.000 0.855 74 A N 1.372 123.982 122.820 -0.351 0.000 2.597 74 A HA 0.813 5.132 4.320 -0.000 0.000 0.292 74 A C -0.800 176.483 177.584 -0.501 0.000 1.057 74 A CA 0.019 51.651 52.037 -0.675 0.000 0.674 74 A CB 1.394 19.375 19.000 -1.698 0.000 1.278 74 A HN 0.704 nan 8.150 nan 0.000 0.416 75 G N -0.025 108.492 108.800 -0.472 0.000 2.506 75 G HA2 0.519 4.479 3.960 -0.000 0.000 0.292 75 G HA3 0.519 4.479 3.960 -0.000 0.000 0.292 75 G C -1.209 173.587 174.900 -0.173 0.000 1.425 75 G CA -0.557 44.383 45.100 -0.267 0.000 0.788 75 G HN 0.797 nan 8.290 nan 0.000 0.490 76 K N 0.027 120.380 120.400 -0.077 0.000 2.382 76 K HA 0.404 4.724 4.320 -0.000 0.000 0.275 76 K C 0.057 176.658 176.600 0.003 0.000 1.009 76 K CA -0.349 55.938 56.287 0.000 0.000 0.970 76 K CB 0.763 33.282 32.500 0.031 0.000 0.934 76 K HN 0.195 nan 8.250 nan 0.000 0.479 77 V N 5.219 125.158 119.914 0.043 0.000 2.455 77 V HA 0.008 4.128 4.120 -0.000 0.000 0.273 77 V C 0.158 176.267 176.094 0.025 0.000 1.045 77 V CA -0.345 61.972 62.300 0.028 0.000 0.976 77 V CB 0.906 32.761 31.823 0.053 0.000 0.993 77 V HN 0.833 nan 8.190 nan 0.000 0.475 78 D N 3.275 123.677 120.400 0.004 0.000 2.371 78 D HA 0.138 4.778 4.640 -0.000 0.000 0.242 78 D C 0.480 176.786 176.300 0.010 0.000 1.218 78 D CA -0.264 53.741 54.000 0.007 0.000 0.945 78 D CB 0.718 41.516 40.800 -0.004 0.000 1.137 78 D HN 0.546 nan 8.370 nan 0.000 0.464 79 E N -0.153 120.054 120.200 0.012 0.000 2.465 79 E HA 0.195 4.545 4.350 -0.000 0.000 0.260 79 E C 0.952 177.554 176.600 0.004 0.000 0.980 79 E CA 0.414 56.821 56.400 0.012 0.000 0.927 79 E CB 0.322 30.029 29.700 0.012 0.000 0.934 79 E HN 0.709 nan 8.360 nan 0.000 0.459 80 G N 3.271 112.074 108.800 0.004 0.000 2.168 80 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.263 80 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.263 80 G C 0.204 175.097 174.900 -0.011 0.000 0.977 80 G CA 0.785 45.884 45.100 -0.002 0.000 0.659 80 G HN 0.592 nan 8.290 nan 0.000 0.533 81 E N 0.968 121.160 120.200 -0.013 0.000 2.242 81 E HA 0.573 4.923 4.350 -0.000 0.000 0.275 81 E C 0.989 177.568 176.600 -0.036 0.000 1.002 81 E CA -0.025 56.359 56.400 -0.027 0.000 0.841 81 E CB 0.779 30.462 29.700 -0.029 0.000 1.109 81 E HN 0.336 nan 8.360 nan 0.000 0.394 82 T N 1.080 115.604 114.554 -0.049 0.000 2.882 82 T HA 0.242 4.592 4.350 -0.000 0.000 0.287 82 T C -1.961 172.688 174.700 -0.084 0.000 1.014 82 T CA -1.515 60.547 62.100 -0.063 0.000 1.049 82 T CB 1.274 70.109 68.868 -0.056 0.000 1.001 82 T HN 0.274 nan 8.240 nan 0.000 0.525 83 P HA -0.066 nan 4.420 nan 0.000 0.216 83 P C 1.461 178.689 177.300 -0.120 0.000 1.150 83 P CA 0.921 63.981 63.100 -0.068 0.000 0.837 83 P CB 0.111 31.690 31.700 -0.201 0.000 0.786 84 E N -0.276 119.807 120.200 -0.196 0.000 2.072 84 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 84 E C 1.884 178.256 176.600 -0.380 0.000 0.985 84 E CA 1.158 57.222 56.400 -0.561 0.000 0.801 84 E CB -0.470 29.038 29.700 -0.320 0.000 0.750 84 E HN 0.056 nan 8.360 nan 0.000 0.452 85 A N 1.128 123.824 122.820 -0.208 0.000 1.930 85 A HA -0.053 4.266 4.320 -0.000 0.000 0.217 85 A C 2.369 179.865 177.584 -0.147 0.000 1.175 85 A CA 1.615 53.560 52.037 -0.153 0.000 0.627 85 A CB -0.650 18.291 19.000 -0.099 0.000 0.815 85 A HN 0.410 nan 8.150 nan 0.000 0.443 86 A N -0.100 122.638 122.820 -0.137 0.000 1.930 86 A HA 0.189 4.509 4.320 -0.000 0.000 0.217 86 A C 2.483 179.981 177.584 -0.145 0.000 1.175 86 A CA 1.942 53.914 52.037 -0.109 0.000 0.627 86 A CB -0.943 18.017 19.000 -0.067 0.000 0.815 86 A HN 0.990 nan 8.150 nan 0.000 0.443 87 A N -0.015 122.672 122.820 -0.222 0.000 1.877 87 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 87 A C 2.260 179.722 177.584 -0.204 0.000 1.186 87 A CA 1.583 53.472 52.037 -0.247 0.000 0.620 87 A CB -0.484 18.199 19.000 -0.529 0.000 0.822 87 A HN 0.545 nan 8.150 nan 0.000 0.443 88 R N -1.101 119.267 120.500 -0.221 0.000 2.081 88 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 88 R C 2.550 178.784 176.300 -0.109 0.000 1.131 88 R CA 1.483 57.492 56.100 -0.152 0.000 0.960 88 R CB -0.310 29.903 30.300 -0.145 0.000 0.856 88 R HN 0.595 nan 8.270 nan 0.000 0.436 89 R N 1.041 121.476 120.500 -0.107 0.000 2.073 89 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 89 R C 1.790 178.043 176.300 -0.078 0.000 1.134 89 R CA 1.399 57.450 56.100 -0.081 0.000 0.952 89 R CB 0.067 30.323 30.300 -0.073 0.000 0.850 89 R HN 0.144 nan 8.270 nan 0.000 0.433 90 E N 0.701 120.844 120.200 -0.095 0.000 2.150 90 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 90 E C 1.967 178.517 176.600 -0.084 0.000 0.985 90 E CA 0.704 57.046 56.400 -0.097 0.000 0.814 90 E CB -0.172 29.448 29.700 -0.134 0.000 0.752 90 E HN 0.259 nan 8.360 nan 0.000 0.466 91 L N 1.328 122.502 121.223 -0.083 0.000 2.046 91 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 91 L C 2.443 179.285 176.870 -0.047 0.000 1.077 91 L CA 1.740 56.543 54.840 -0.061 0.000 0.747 91 L CB -0.326 41.697 42.059 -0.060 0.000 0.896 91 L HN -0.080 nan 8.230 nan 0.000 0.432 92 R N -0.686 119.783 120.500 -0.050 0.000 2.075 92 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 92 R C 2.169 178.449 176.300 -0.033 0.000 1.126 92 R CA 1.573 57.649 56.100 -0.039 0.000 0.963 92 R CB -0.095 30.181 30.300 -0.040 0.000 0.858 92 R HN 0.525 nan 8.270 nan 0.000 0.435 93 E N -0.019 120.157 120.200 -0.039 0.000 2.047 93 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 93 E C 1.831 178.415 176.600 -0.027 0.000 0.987 93 E CA 1.394 57.775 56.400 -0.032 0.000 0.799 93 E CB 0.071 29.748 29.700 -0.038 0.000 0.752 93 E HN 0.474 nan 8.360 nan 0.000 0.449 94 E N 0.060 120.240 120.200 -0.033 0.000 2.170 94 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 94 E C 1.657 178.250 176.600 -0.012 0.000 0.981 94 E CA 0.754 57.140 56.400 -0.024 0.000 0.830 94 E CB 0.552 30.230 29.700 -0.037 0.000 0.775 94 E HN 0.075 nan 8.360 nan 0.000 0.470 95 V N -0.686 119.219 119.914 -0.016 0.000 3.556 95 V HA 0.215 4.335 4.120 -0.000 0.000 0.287 95 V C 1.145 177.234 176.094 -0.008 0.000 1.422 95 V CA 0.466 62.761 62.300 -0.008 0.000 1.038 95 V CB 0.834 32.653 31.823 -0.007 0.000 0.850 95 V HN 0.381 nan 8.190 nan 0.000 0.437 96 G N 1.149 109.941 108.800 -0.014 0.000 2.176 96 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.252 96 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.252 96 G C 0.165 175.057 174.900 -0.014 0.000 1.024 96 G CA 0.529 45.622 45.100 -0.013 0.000 0.755 96 G HN 1.088 nan 8.290 nan 0.000 0.507 97 A N -0.924 121.886 122.820 -0.017 0.000 2.330 97 A HA 0.916 5.235 4.320 -0.000 0.000 0.329 97 A C 0.029 177.599 177.584 -0.023 0.000 1.135 97 A CA -0.423 51.605 52.037 -0.016 0.000 0.817 97 A CB 1.371 20.365 19.000 -0.010 0.000 1.269 97 A HN 0.395 nan 8.150 nan 0.000 0.469 98 E N -0.894 119.294 120.200 -0.020 0.000 2.359 98 E HA 0.721 5.071 4.350 -0.000 0.000 0.266 98 E C -0.622 175.966 176.600 -0.021 0.000 0.920 98 E CA -0.827 55.557 56.400 -0.026 0.000 0.788 98 E CB 2.441 32.127 29.700 -0.024 0.000 1.279 98 E HN 0.952 nan 8.360 nan 0.000 0.438 99 A N 0.678 123.483 122.820 -0.026 0.000 2.583 99 A HA 0.436 4.756 4.320 -0.000 0.000 0.289 99 A C -0.279 177.293 177.584 -0.020 0.000 1.151 99 A CA -0.538 51.489 52.037 -0.017 0.000 0.695 99 A CB 1.754 20.745 19.000 -0.016 0.000 1.290 99 A HN 0.706 nan 8.150 nan 0.000 0.419 100 E N -0.318 119.876 120.200 -0.011 0.000 3.286 100 E HA 0.245 4.595 4.350 -0.000 0.000 0.370 100 E C -0.193 176.400 176.600 -0.011 0.000 0.516 100 E CA 0.222 56.616 56.400 -0.010 0.000 1.885 100 E CB 0.230 29.929 29.700 -0.002 0.000 2.150 100 E HN 0.652 nan 8.360 nan 0.000 0.509 101 T N 1.300 115.853 114.554 -0.000 0.000 2.916 101 T HA 0.256 4.606 4.350 -0.000 0.000 0.303 101 T C -0.618 174.088 174.700 0.010 0.000 1.025 101 T CA 0.024 62.126 62.100 0.004 0.000 1.142 101 T CB 0.445 69.321 68.868 0.013 0.000 0.947 101 T HN 0.067 nan 8.240 nan 0.000 0.544 102 L N 4.035 125.268 121.223 0.016 0.000 2.319 102 L HA 0.506 4.846 4.340 -0.000 0.000 0.281 102 L C -0.333 176.615 176.870 0.130 0.000 1.005 102 L CA -0.150 54.726 54.840 0.060 0.000 0.828 102 L CB 1.275 43.313 42.059 -0.034 0.000 1.227 102 L HN 0.605 nan 8.230 nan 0.000 0.415 103 I N 6.731 127.366 120.570 0.108 0.000 2.304 103 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 103 I C -1.937 174.216 176.117 0.060 0.000 1.018 103 I CA -1.739 59.570 61.300 0.016 0.000 1.260 103 I CB 1.351 39.233 38.000 -0.198 0.000 1.390 103 I HN 0.396 nan 8.210 nan 0.000 0.475 104 P HA 0.253 nan 4.420 nan 0.000 0.276 104 P C -0.914 176.247 177.300 -0.231 0.000 1.230 104 P CA -0.076 62.894 63.100 -0.218 0.000 0.776 104 P CB 1.276 32.902 31.700 -0.125 0.000 0.888 105 L N 4.156 125.193 121.223 -0.311 0.000 2.304 105 L HA 0.530 4.870 4.340 -0.000 0.000 0.268 105 L C -2.185 174.509 176.870 -0.292 0.000 1.010 105 L CA -2.939 51.775 54.840 -0.211 0.000 0.813 105 L CB 1.214 43.241 42.059 -0.053 0.000 1.315 105 L HN 0.138 nan 8.230 nan 0.000 0.445 106 P HA 0.045 nan 4.420 nan 0.000 0.263 106 P C -0.842 176.375 177.300 -0.137 0.000 1.195 106 P CA 0.224 63.086 63.100 -0.397 0.000 0.762 106 P CB 0.535 31.788 31.700 -0.745 0.000 0.799 107 S N 2.800 118.416 115.700 -0.140 0.000 2.600 107 S HA 0.641 5.111 4.470 -0.000 0.000 0.265 107 S C -0.034 174.529 174.600 -0.062 0.000 1.325 107 S CA -0.044 58.012 58.200 -0.240 0.000 1.002 107 S CB -0.126 62.843 63.200 -0.384 0.000 0.921 107 S HN 0.457 nan 8.310 nan 0.000 0.554 108 F N -1.377 118.444 119.950 -0.216 0.000 2.693 108 F HA 0.470 4.997 4.527 -0.000 0.000 0.309 108 F C -0.919 174.700 175.800 -0.302 0.000 1.129 108 F CA -1.163 56.723 58.000 -0.189 0.000 0.948 108 F CB 0.931 39.915 39.000 -0.027 0.000 1.315 108 F HN 0.406 nan 8.300 nan 0.000 0.447 109 H N 3.033 122.154 119.070 0.085 0.000 2.594 109 H HA 0.255 4.810 4.556 -0.000 0.000 0.304 109 H C -1.777 173.531 175.328 -0.033 0.000 1.068 109 H CA -1.627 54.374 56.048 -0.078 0.000 1.308 109 H CB 1.815 31.539 29.762 -0.063 0.000 1.409 109 H HN 0.492 nan 8.280 nan 0.000 0.460 110 P HA -0.126 nan 4.420 nan 0.000 0.217 110 P C 0.311 177.596 177.300 -0.025 0.000 1.150 110 P CA 1.012 64.059 63.100 -0.087 0.000 0.832 110 P CB 1.066 32.516 31.700 -0.416 0.000 0.787 111 Q N -0.424 119.365 119.800 -0.019 0.000 3.825 111 Q HA 0.184 4.524 4.340 -0.000 0.000 0.218 111 Q C -2.116 173.914 176.000 0.050 0.000 0.882 111 Q CA -1.395 54.432 55.803 0.040 0.000 0.766 111 Q CB 1.409 30.193 28.738 0.077 0.000 1.497 111 Q HN 0.006 nan 8.270 nan 0.000 0.428 112 P HA -0.173 nan 4.420 nan 0.000 0.223 112 P C 1.022 178.297 177.300 -0.040 0.000 1.144 112 P CA 1.273 64.308 63.100 -0.109 0.000 0.783 112 P CB 0.312 31.892 31.700 -0.199 0.000 0.771 113 S N -2.119 113.620 115.700 0.066 0.000 2.453 113 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 113 S C 1.594 176.377 174.600 0.305 0.000 1.005 113 S CA 0.394 58.698 58.200 0.173 0.000 0.949 113 S CB -1.057 62.248 63.200 0.175 0.000 0.774 113 S HN 0.137 nan 8.310 nan 0.000 0.510 114 F N 1.082 121.096 119.950 0.107 0.000 2.784 114 F HA 0.401 4.927 4.527 -0.000 0.000 0.316 114 F C 0.476 176.384 175.800 0.179 0.000 1.026 114 F CA 0.362 58.453 58.000 0.153 0.000 1.188 114 F CB 1.062 40.114 39.000 0.086 0.000 0.999 114 F HN 0.238 nan 8.300 nan 0.000 0.605 115 T N -0.475 114.156 114.554 0.129 0.000 2.912 115 T HA 0.587 4.937 4.350 -0.000 0.000 0.299 115 T C 0.604 175.323 174.700 0.031 0.000 1.052 115 T CA -0.015 62.133 62.100 0.080 0.000 0.996 115 T CB 1.729 70.712 68.868 0.191 0.000 1.070 115 T HN 0.108 nan 8.240 nan 0.000 0.465 116 A N 3.577 126.431 122.820 0.056 0.000 2.167 116 A HA 0.293 4.613 4.320 -0.000 0.000 0.214 116 A C 1.253 178.916 177.584 0.132 0.000 1.151 116 A CA 0.203 52.264 52.037 0.041 0.000 0.735 116 A CB -0.477 18.571 19.000 0.080 0.000 0.802 116 A HN 0.778 nan 8.150 nan 0.000 0.467 117 V N 0.967 120.953 119.914 0.120 0.000 2.720 117 V HA 0.124 4.244 4.120 -0.000 0.000 0.307 117 V C -0.124 176.011 176.094 0.068 0.000 1.071 117 V CA 0.555 62.927 62.300 0.119 0.000 1.199 117 V CB 1.036 32.934 31.823 0.125 0.000 0.900 117 V HN 0.187 nan 8.190 nan 0.000 0.494 118 V N 7.781 127.711 119.914 0.028 0.000 2.459 118 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 118 V C -0.351 175.674 176.094 -0.116 0.000 1.029 118 V CA -0.686 61.464 62.300 -0.249 0.000 0.874 118 V CB 1.526 33.154 31.823 -0.325 0.000 0.985 118 V HN 0.668 nan 8.190 nan 0.000 0.438 119 F N 2.927 122.505 119.950 -0.619 0.000 2.420 119 F HA 0.533 5.060 4.527 -0.000 0.000 0.342 119 F C 0.342 175.620 175.800 -0.869 0.000 1.113 119 F CA -1.244 56.377 58.000 -0.631 0.000 1.059 119 F CB 1.134 39.554 39.000 -0.967 0.000 1.128 119 F HN 0.522 nan 8.300 nan 0.000 0.475 120 H N 3.463 122.498 119.070 -0.059 0.000 2.638 120 H HA 0.317 4.873 4.556 -0.000 0.000 0.303 120 H C -2.388 172.877 175.328 -0.104 0.000 1.034 120 H CA -1.695 54.269 56.048 -0.141 0.000 1.225 120 H CB 1.086 30.855 29.762 0.012 0.000 1.394 120 H HN 0.240 nan 8.280 nan 0.000 0.477 121 P HA 0.253 nan 4.420 nan 0.000 0.286 121 P C -0.985 176.147 177.300 -0.280 0.000 1.261 121 P CA -0.369 62.769 63.100 0.062 0.000 0.821 121 P CB 1.450 33.313 31.700 0.273 0.000 1.013 122 F N 0.732 120.773 119.950 0.152 0.000 2.613 122 F HA 0.428 4.955 4.527 -0.000 0.000 0.310 122 F C -0.302 175.545 175.800 0.079 0.000 1.085 122 F CA -1.096 56.953 58.000 0.082 0.000 0.945 122 F CB 1.861 40.891 39.000 0.049 0.000 1.298 122 F HN 0.059 nan 8.300 nan 0.000 0.455 123 L N 2.741 124.098 121.223 0.223 0.000 2.298 123 L HA 0.868 5.208 4.340 -0.000 0.000 0.284 123 L C -0.731 176.210 176.870 0.119 0.000 1.013 123 L CA -0.538 54.388 54.840 0.143 0.000 0.824 123 L CB 0.733 42.832 42.059 0.067 0.000 1.221 123 L HN 0.634 nan 8.230 nan 0.000 0.418 124 A N 6.508 129.390 122.820 0.102 0.000 2.274 124 A HA 0.717 5.037 4.320 -0.000 0.000 0.309 124 A C -0.692 176.919 177.584 0.045 0.000 1.226 124 A CA -0.563 51.508 52.037 0.056 0.000 0.853 124 A CB 0.294 19.313 19.000 0.031 0.000 1.146 124 A HN 0.778 nan 8.150 nan 0.000 0.518 125 L N 1.724 122.966 121.223 0.032 0.000 2.352 125 L HA 0.465 4.805 4.340 -0.000 0.000 0.269 125 L C 0.404 177.286 176.870 0.020 0.000 1.034 125 L CA -1.026 53.832 54.840 0.030 0.000 0.806 125 L CB 1.113 43.190 42.059 0.029 0.000 1.244 125 L HN 0.908 nan 8.230 nan 0.000 0.447 126 K N -0.102 120.311 120.400 0.021 0.000 3.077 126 K HA -0.192 4.128 4.320 -0.000 0.000 0.264 126 K C -0.106 176.500 176.600 0.010 0.000 1.008 126 K CA 0.415 56.711 56.287 0.015 0.000 0.740 126 K CB -1.421 31.085 32.500 0.010 0.000 1.273 126 K HN 0.719 nan 8.250 nan 0.000 0.477 127 A N 1.813 124.642 122.820 0.014 0.000 2.407 127 A HA 0.466 4.786 4.320 -0.000 0.000 0.248 127 A C 0.547 178.135 177.584 0.008 0.000 1.082 127 A CA 0.131 52.174 52.037 0.009 0.000 0.785 127 A CB 0.321 19.330 19.000 0.016 0.000 1.020 127 A HN 0.514 nan 8.150 nan 0.000 0.489 128 R N 0.538 121.039 120.500 0.002 0.000 2.594 128 R HA 0.555 4.895 4.340 -0.000 0.000 0.265 128 R C -1.920 174.379 176.300 -0.002 0.000 1.070 128 R CA -0.880 55.221 56.100 0.002 0.000 0.909 128 R CB 0.917 31.217 30.300 0.001 0.000 1.243 128 R HN 0.306 nan 8.270 nan 0.000 0.455 129 V N 2.984 122.898 119.914 -0.001 0.000 2.555 129 V HA 0.141 4.261 4.120 -0.000 0.000 0.286 129 V C 1.008 177.099 176.094 -0.004 0.000 1.044 129 V CA 0.220 62.519 62.300 -0.003 0.000 1.026 129 V CB 1.367 33.190 31.823 -0.001 0.000 0.981 129 V HN 0.770 nan 8.190 nan 0.000 0.480 130 V N 1.178 121.088 119.914 -0.007 0.000 3.411 130 V HA 0.466 4.586 4.120 -0.000 0.000 0.287 130 V C 0.285 176.374 176.094 -0.008 0.000 1.543 130 V CA 0.484 62.779 62.300 -0.007 0.000 1.028 130 V CB 0.438 32.256 31.823 -0.010 0.000 0.840 130 V HN 0.808 nan 8.190 nan 0.000 0.435 131 T N 0.513 115.062 114.554 -0.008 0.000 2.769 131 T HA 0.599 4.949 4.350 -0.000 0.000 0.306 131 T C -3.131 171.565 174.700 -0.007 0.000 1.400 131 T CA -0.822 61.273 62.100 -0.008 0.000 1.007 131 T CB 2.061 70.923 68.868 -0.011 0.000 1.392 131 T HN 0.152 nan 8.240 nan 0.000 0.500 132 P HA 0.432 nan 4.420 nan 0.000 0.274 132 P C -2.563 174.733 177.300 -0.006 0.000 1.231 132 P CA -1.093 62.005 63.100 -0.005 0.000 0.790 132 P CB -0.053 31.645 31.700 -0.004 0.000 0.951 133 P HA 0.169 nan 4.420 nan 0.000 0.272 133 P C -0.600 176.696 177.300 -0.006 0.000 1.240 133 P CA 0.200 63.297 63.100 -0.005 0.000 0.791 133 P CB 0.406 32.105 31.700 -0.000 0.000 0.978 134 T N 1.861 116.410 114.554 -0.009 0.000 3.141 134 T HA 0.371 4.721 4.350 -0.000 0.000 0.377 134 T C -0.102 174.592 174.700 -0.009 0.000 1.258 134 T CA -0.387 61.708 62.100 -0.009 0.000 1.263 134 T CB -0.389 68.472 68.868 -0.012 0.000 1.066 134 T HN 0.133 nan 8.240 nan 0.000 0.546 135 L N 1.897 123.119 121.223 -0.003 0.000 2.375 135 L HA 0.454 4.793 4.340 -0.000 0.000 0.271 135 L C 1.004 177.874 176.870 -0.001 0.000 1.107 135 L CA -0.805 54.035 54.840 -0.000 0.000 0.806 135 L CB 0.850 42.915 42.059 0.010 0.000 1.146 135 L HN 0.428 nan 8.230 nan 0.000 0.447 136 E N 0.907 121.106 120.200 -0.002 0.000 2.371 136 E HA 0.095 4.445 4.350 -0.000 0.000 0.257 136 E C -0.724 175.878 176.600 0.004 0.000 1.134 136 E CA -0.685 55.714 56.400 -0.002 0.000 0.919 136 E CB 0.794 30.491 29.700 -0.004 0.000 1.025 136 E HN 0.385 nan 8.360 nan 0.000 0.438 137 E N -0.267 119.934 120.200 0.002 0.000 2.324 137 E HA 0.243 4.593 4.350 -0.000 0.000 0.271 137 E C 0.510 177.113 176.600 0.005 0.000 1.028 137 E CA 1.007 57.408 56.400 0.003 0.000 0.890 137 E CB 0.856 30.556 29.700 -0.000 0.000 1.004 137 E HN 0.726 nan 8.360 nan 0.000 0.431 138 G N 3.321 112.127 108.800 0.009 0.000 2.231 138 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.206 138 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.206 138 G C -0.083 174.834 174.900 0.027 0.000 0.996 138 G CA -0.378 44.730 45.100 0.013 0.000 0.645 138 G HN 0.461 nan 8.290 nan 0.000 0.498 139 E N 0.247 120.463 120.200 0.026 0.000 2.109 139 E HA 0.551 4.901 4.350 -0.000 0.000 0.278 139 E C -1.050 175.585 176.600 0.057 0.000 0.954 139 E CA -0.720 55.701 56.400 0.035 0.000 0.779 139 E CB 2.005 31.715 29.700 0.017 0.000 1.093 139 E HN 0.183 nan 8.360 nan 0.000 0.401 140 L N 6.396 127.673 121.223 0.091 0.000 2.324 140 L HA 0.428 4.768 4.340 -0.000 0.000 0.274 140 L C -1.594 175.385 176.870 0.183 0.000 1.012 140 L CA -0.599 54.320 54.840 0.130 0.000 0.859 140 L CB 0.520 42.663 42.059 0.139 0.000 1.224 140 L HN 0.460 nan 8.230 nan 0.000 0.429 141 L N 1.401 122.720 121.223 0.159 0.000 2.720 141 L HA 0.774 5.114 4.340 -0.000 0.000 0.261 141 L C -1.275 175.669 176.870 0.122 0.000 1.046 141 L CA -0.608 54.337 54.840 0.174 0.000 0.886 141 L CB 1.929 44.055 42.059 0.113 0.000 1.493 141 L HN 0.373 nan 8.230 nan 0.000 0.407 142 E N 0.339 120.604 120.200 0.109 0.000 2.340 142 E HA 0.610 4.960 4.350 -0.000 0.000 0.273 142 E C -1.365 175.264 176.600 0.048 0.000 0.891 142 E CA -0.702 55.734 56.400 0.061 0.000 0.757 142 E CB 2.415 32.138 29.700 0.039 0.000 1.231 142 E HN 0.857 nan 8.360 nan 0.000 0.439 143 S N 2.039 117.757 115.700 0.030 0.000 2.654 143 S HA 0.801 5.271 4.470 -0.000 0.000 0.283 143 S C 0.012 174.623 174.600 0.018 0.000 1.180 143 S CA -0.774 57.440 58.200 0.024 0.000 1.021 143 S CB 0.861 64.070 63.200 0.016 0.000 1.018 143 S HN 0.508 nan 8.310 nan 0.000 0.532 144 L N -1.865 119.369 121.223 0.018 0.000 2.502 144 L HA 0.812 5.151 4.340 -0.000 0.000 0.253 144 L C -1.030 175.848 176.870 0.013 0.000 1.070 144 L CA -1.048 53.800 54.840 0.013 0.000 0.871 144 L CB 1.902 43.968 42.059 0.012 0.000 1.487 144 L HN 0.777 nan 8.230 nan 0.000 0.408 145 E N 0.958 121.165 120.200 0.011 0.000 2.224 145 E HA 0.719 5.069 4.350 -0.000 0.000 0.265 145 E C -1.965 174.643 176.600 0.014 0.000 0.878 145 E CA -0.647 55.761 56.400 0.014 0.000 0.759 145 E CB 2.151 31.859 29.700 0.013 0.000 1.164 145 E HN 0.673 nan 8.360 nan 0.000 0.414 146 L N 4.866 126.099 121.223 0.017 0.000 2.401 146 L HA 0.536 4.876 4.340 -0.000 0.000 0.266 146 L C -2.405 174.482 176.870 0.028 0.000 0.991 146 L CA -2.524 52.326 54.840 0.017 0.000 0.818 146 L CB 2.310 44.375 42.059 0.010 0.000 1.321 146 L HN 0.484 nan 8.230 nan 0.000 0.413 147 P HA 0.115 nan 4.420 nan 0.000 0.268 147 P C 0.795 178.133 177.300 0.063 0.000 1.205 147 P CA -0.137 62.988 63.100 0.041 0.000 0.771 147 P CB 0.735 32.456 31.700 0.034 0.000 0.858 148 L N 1.607 122.883 121.223 0.089 0.000 2.079 148 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 148 L C 2.338 179.327 176.870 0.198 0.000 1.081 148 L CA 2.299 57.238 54.840 0.165 0.000 0.752 148 L CB -1.238 40.923 42.059 0.170 0.000 0.896 148 L HN 0.518 nan 8.230 nan 0.000 0.433 149 T N -3.357 111.265 114.554 0.113 0.000 2.759 149 T HA -0.231 4.119 4.350 -0.000 0.000 0.269 149 T C 1.594 176.351 174.700 0.095 0.000 1.042 149 T CA 1.413 63.572 62.100 0.098 0.000 1.140 149 T CB -0.299 68.600 68.868 0.051 0.000 0.864 149 T HN 0.404 nan 8.240 nan 0.000 0.455 150 E N 0.592 120.831 120.200 0.064 0.000 2.072 150 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 150 E C 2.435 179.044 176.600 0.016 0.000 0.982 150 E CA 0.936 57.357 56.400 0.036 0.000 0.803 150 E CB -0.220 29.493 29.700 0.022 0.000 0.755 150 E HN 0.352 nan 8.360 nan 0.000 0.453 151 V N 0.478 120.398 119.914 0.011 0.000 2.343 151 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 151 V C 1.766 177.743 176.094 -0.194 0.000 1.051 151 V CA 1.703 63.946 62.300 -0.095 0.000 1.036 151 V CB -0.544 31.203 31.823 -0.128 0.000 0.654 151 V HN 0.294 nan 8.190 nan 0.000 0.451 152 Y N 0.151 120.418 120.300 -0.055 0.000 2.439 152 Y HA 0.051 4.601 4.550 -0.000 0.000 0.292 152 Y C 2.384 178.243 175.900 -0.068 0.000 1.130 152 Y CA 0.864 58.913 58.100 -0.084 0.000 1.254 152 Y CB -0.448 37.971 38.460 -0.069 0.000 1.000 152 Y HN 0.191 nan 8.280 nan 0.000 0.554 153 A N -0.161 122.699 122.820 0.066 0.000 1.929 153 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 153 A C 2.131 179.712 177.584 -0.005 0.000 1.176 153 A CA 1.119 53.178 52.037 0.035 0.000 0.628 153 A CB -0.876 18.143 19.000 0.032 0.000 0.816 153 A HN 0.449 nan 8.150 nan 0.000 0.444 154 L N -0.987 120.214 121.223 -0.036 0.000 2.046 154 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 154 L C 2.553 179.376 176.870 -0.079 0.000 1.077 154 L CA 1.151 55.960 54.840 -0.052 0.000 0.747 154 L CB -0.504 41.516 42.059 -0.065 0.000 0.896 154 L HN 0.464 nan 8.230 nan 0.000 0.432 155 L N 0.164 121.298 121.223 -0.148 0.000 2.017 155 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 155 L C 2.641 179.458 176.870 -0.088 0.000 1.073 155 L CA 2.050 56.764 54.840 -0.210 0.000 0.745 155 L CB -0.652 41.136 42.059 -0.452 0.000 0.894 155 L HN 0.142 nan 8.230 nan 0.000 0.432 156 A N -0.877 121.924 122.820 -0.031 0.000 1.972 156 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 156 A C 2.245 179.850 177.584 0.036 0.000 1.169 156 A CA 1.781 53.843 52.037 0.041 0.000 0.635 156 A CB -0.533 18.501 19.000 0.057 0.000 0.810 156 A HN 0.515 nan 8.150 nan 0.000 0.446 157 K N -1.355 119.053 120.400 0.014 0.000 2.525 157 K HA 0.155 4.475 4.320 -0.000 0.000 0.192 157 K C 0.993 177.601 176.600 0.013 0.000 1.029 157 K CA 0.462 56.757 56.287 0.014 0.000 1.029 157 K CB -0.168 32.336 32.500 0.006 0.000 0.814 157 K HN 0.679 nan 8.250 nan 0.000 0.503 158 G N 1.884 110.692 108.800 0.013 0.000 2.147 158 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 158 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 158 G C 0.290 175.192 174.900 0.004 0.000 1.005 158 G CA 0.321 45.431 45.100 0.017 0.000 0.713 158 G HN 0.465 nan 8.290 nan 0.000 0.515 159 E N -0.725 119.469 120.200 -0.009 0.000 2.479 159 E HA 0.158 4.508 4.350 -0.000 0.000 0.193 159 E C 0.733 177.324 176.600 -0.015 0.000 1.049 159 E CA -0.200 56.194 56.400 -0.009 0.000 0.870 159 E CB 0.395 30.090 29.700 -0.009 0.000 0.944 159 E HN 0.449 nan 8.360 nan 0.000 0.492 160 I N 2.218 122.769 120.570 -0.031 0.000 2.291 160 I HA 0.029 4.198 4.170 -0.000 0.000 0.292 160 I C 1.109 177.221 176.117 -0.009 0.000 1.064 160 I CA 0.502 61.782 61.300 -0.034 0.000 1.269 160 I CB 0.887 38.836 38.000 -0.084 0.000 1.418 160 I HN 0.077 nan 8.210 nan 0.000 0.485 161 Q N 2.389 122.193 119.800 0.007 0.000 2.269 161 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 161 Q C 0.212 176.225 176.000 0.022 0.000 0.946 161 Q CA 0.493 56.305 55.803 0.014 0.000 0.877 161 Q CB 0.260 29.009 28.738 0.018 0.000 0.963 161 Q HN 0.590 nan 8.270 nan 0.000 0.472 162 D N 0.010 120.431 120.400 0.035 0.000 2.339 162 D HA 0.151 4.791 4.640 -0.000 0.000 0.256 162 D C 0.682 177.007 176.300 0.041 0.000 1.214 162 D CA 0.152 54.188 54.000 0.060 0.000 0.877 162 D CB 1.132 41.992 40.800 0.101 0.000 1.111 162 D HN 0.138 nan 8.370 nan 0.000 0.478 163 A N 3.150 125.990 122.820 0.033 0.000 1.883 163 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 163 A C 2.222 179.774 177.584 -0.054 0.000 1.186 163 A CA 1.751 53.779 52.037 -0.016 0.000 0.624 163 A CB -0.577 18.409 19.000 -0.023 0.000 0.822 163 A HN 0.591 nan 8.150 nan 0.000 0.444 164 S N -0.629 115.074 115.700 0.004 0.000 2.382 164 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 164 S C 2.024 176.630 174.600 0.010 0.000 1.027 164 S CA 1.718 59.897 58.200 -0.036 0.000 0.991 164 S CB -0.530 62.400 63.200 -0.449 0.000 0.823 164 S HN 0.704 nan 8.310 nan 0.000 0.469 165 T N 2.349 116.948 114.554 0.076 0.000 2.737 165 T HA -0.004 4.345 4.350 -0.000 0.000 0.265 165 T C 2.193 176.892 174.700 -0.001 0.000 1.038 165 T CA 1.194 63.353 62.100 0.099 0.000 1.144 165 T CB -0.499 68.429 68.868 0.099 0.000 0.866 165 T HN 0.459 nan 8.240 nan 0.000 0.434 166 A N 1.296 124.094 122.820 -0.036 0.000 1.883 166 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 166 A C 2.230 179.797 177.584 -0.029 0.000 1.186 166 A CA 1.336 53.325 52.037 -0.079 0.000 0.624 166 A CB -0.852 18.143 19.000 -0.009 0.000 0.822 166 A HN 0.391 nan 8.150 nan 0.000 0.444 167 L N -0.260 120.922 121.223 -0.067 0.000 2.056 167 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 167 L C 2.491 179.339 176.870 -0.037 0.000 1.078 167 L CA 2.687 57.420 54.840 -0.178 0.000 0.749 167 L CB -1.113 40.594 42.059 -0.588 0.000 0.901 167 L HN 0.389 nan 8.230 nan 0.000 0.433 168 T N -0.178 114.442 114.554 0.110 0.000 2.720 168 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 168 T C 1.977 176.791 174.700 0.191 0.000 1.037 168 T CA 1.853 64.109 62.100 0.260 0.000 1.144 168 T CB -0.331 68.700 68.868 0.272 0.000 0.864 168 T HN 0.284 nan 8.240 nan 0.000 0.444 169 L N -0.444 120.799 121.223 0.033 0.000 2.046 169 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 169 L C 2.327 179.248 176.870 0.086 0.000 1.077 169 L CA 1.321 56.126 54.840 -0.060 0.000 0.747 169 L CB -0.588 41.191 42.059 -0.466 0.000 0.896 169 L HN 0.187 nan 8.230 nan 0.000 0.432 170 F N -1.024 118.946 119.950 0.033 0.000 2.134 170 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 170 F C 2.379 178.230 175.800 0.086 0.000 1.097 170 F CA 1.361 59.370 58.000 0.016 0.000 1.264 170 F CB -0.742 38.142 39.000 -0.194 0.000 1.001 170 F HN -0.025 nan 8.300 nan 0.000 0.479 171 Y N -0.461 120.011 120.300 0.287 0.000 2.293 171 Y HA -0.051 4.499 4.550 -0.000 0.000 0.291 171 Y C 2.410 178.469 175.900 0.265 0.000 1.137 171 Y CA 0.538 58.772 58.100 0.224 0.000 1.202 171 Y CB -1.303 37.268 38.460 0.186 0.000 0.990 171 Y HN 0.016 nan 8.280 nan 0.000 0.537 172 A N -0.346 122.729 122.820 0.425 0.000 2.014 172 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 172 A C 2.173 179.945 177.584 0.313 0.000 1.163 172 A CA 1.250 53.512 52.037 0.374 0.000 0.652 172 A CB -0.609 18.578 19.000 0.311 0.000 0.808 172 A HN 0.477 nan 8.150 nan 0.000 0.449 173 E N 0.157 120.518 120.200 0.268 0.000 2.065 173 E HA -0.203 4.147 4.350 -0.000 0.000 0.201 173 E C -0.570 176.035 176.600 0.009 0.000 1.016 173 E CA 1.881 58.311 56.400 0.049 0.000 0.818 173 E CB -0.610 29.112 29.700 0.037 0.000 0.749 173 E HN 0.494 nan 8.360 nan 0.000 0.453 174 P HA -0.187 nan 4.420 nan 0.000 0.217 174 P C 0.970 178.226 177.300 -0.073 0.000 1.150 174 P CA 1.503 64.570 63.100 -0.055 0.000 0.832 174 P CB -0.208 31.430 31.700 -0.103 0.000 0.787 175 H N -0.128 118.971 119.070 0.049 0.000 2.353 175 H HA 0.012 4.568 4.556 -0.000 0.000 0.300 175 H C 2.298 177.642 175.328 0.027 0.000 1.090 175 H CA 1.035 57.110 56.048 0.044 0.000 1.327 175 H CB -0.706 29.096 29.762 0.067 0.000 1.383 175 H HN 0.142 nan 8.280 nan 0.000 0.508 176 L N 0.624 121.934 121.223 0.145 0.000 2.083 176 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 176 L C 2.535 179.408 176.870 0.006 0.000 1.083 176 L CA 1.239 56.116 54.840 0.061 0.000 0.752 176 L CB -0.245 41.822 42.059 0.014 0.000 0.899 176 L HN 0.170 nan 8.230 nan 0.000 0.433 177 K N -0.237 120.146 120.400 -0.028 0.000 2.097 177 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 177 K C 2.235 178.827 176.600 -0.012 0.000 1.050 177 K CA 1.067 57.330 56.287 -0.040 0.000 0.938 177 K CB -0.162 32.301 32.500 -0.060 0.000 0.718 177 K HN 0.188 nan 8.250 nan 0.000 0.442 178 R N 1.365 121.865 120.500 0.001 0.000 2.081 178 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 178 R C 1.908 178.224 176.300 0.027 0.000 1.131 178 R CA 1.197 57.303 56.100 0.010 0.000 0.960 178 R CB -0.170 30.138 30.300 0.013 0.000 0.856 178 R HN 0.127 nan 8.270 nan 0.000 0.436 179 L N -0.304 120.945 121.223 0.044 0.000 2.552 179 L HA 0.164 4.504 4.340 -0.000 0.000 0.227 179 L C 1.219 178.105 176.870 0.027 0.000 1.146 179 L CA 0.648 55.514 54.840 0.044 0.000 0.858 179 L CB 0.123 42.219 42.059 0.061 0.000 0.969 179 L HN 0.669 nan 8.230 nan 0.000 0.451 180 G N 0.001 108.811 108.800 0.016 0.000 2.136 180 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.242 180 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.242 180 G C 0.630 175.534 174.900 0.007 0.000 0.989 180 G CA 0.218 45.323 45.100 0.007 0.000 0.682 180 G HN 0.327 nan 8.290 nan 0.000 0.522 181 L N -1.382 119.848 121.223 0.011 0.000 2.567 181 L HA 0.580 4.920 4.340 -0.000 0.000 0.225 181 L C 1.008 177.877 176.870 -0.001 0.000 1.119 181 L CA 0.322 55.171 54.840 0.015 0.000 0.871 181 L CB 0.182 42.261 42.059 0.033 0.000 1.036 181 L HN 0.364 nan 8.230 nan 0.000 0.459 182 L N 0.000 121.206 121.223 -0.029 0.000 2.949 182 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 182 L CA 0.000 54.798 54.840 -0.070 0.000 0.813 182 L CB 0.000 41.958 42.059 -0.169 0.000 0.961 182 L HN 0.000 nan 8.230 nan 0.000 0.502