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 3c5y_1_O DATA FIRST_RESID 0 DATA SEQUENCE GXKIALIIEN SQAAKNAVVH EALTTVAEPL GHKVFNYGXY TAEDKASLTY DATA SEQUENCE VXNGLLAGIL LNSGAADFVV TGXGTGXGSX LAANAXPGVF CGLVIDPTDA DATA SEQUENCE FLFGQINDGN AISXPYSKGF GWAAELNLQD VYRKLFDGER GLGYPRERAE DATA SEQUENCE IXRKNRGILR ELKDASCRDX LTVLKTVDQD LLRAAIAGEK FAELFYPNCK DATA SEQUENCE DDAIANYLRS L 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 175.063 174.900 0.271 0.000 0.946 0 G CA 0.000 45.184 45.100 0.140 0.000 0.502 3 I N 2.519 123.228 120.570 0.233 0.000 2.312 3 I HA 0.430 4.600 4.170 0.000 0.000 0.290 3 I C 0.223 176.513 176.117 0.288 0.000 1.008 3 I CA -0.673 60.706 61.300 0.130 0.000 1.226 3 I CB 1.547 39.411 38.000 -0.226 0.000 1.371 3 I HN 0.582 nan 8.210 nan 0.000 0.468 4 A N 7.104 130.096 122.820 0.287 0.000 2.301 4 A HA 0.727 5.047 4.320 0.000 0.000 0.312 4 A C -0.905 176.844 177.584 0.275 0.000 1.182 4 A CA -0.443 51.799 52.037 0.342 0.000 0.826 4 A CB 1.115 20.259 19.000 0.240 0.000 1.134 4 A HN 0.615 nan 8.150 nan 0.000 0.501 5 L N 3.148 124.551 121.223 0.299 0.000 2.341 5 L HA 0.786 5.126 4.340 0.000 0.000 0.278 5 L C -1.051 175.930 176.870 0.184 0.000 1.005 5 L CA -0.256 54.710 54.840 0.211 0.000 0.818 5 L CB 1.055 43.217 42.059 0.173 0.000 1.259 5 L HN 0.574 nan 8.230 nan 0.000 0.418 6 I N 6.165 126.810 120.570 0.125 0.000 2.534 6 I HA 0.471 4.641 4.170 0.000 0.000 0.288 6 I C -1.039 175.111 176.117 0.055 0.000 1.077 6 I CA -0.487 60.855 61.300 0.069 0.000 1.051 6 I CB 1.904 39.929 38.000 0.042 0.000 1.234 6 I HN 0.332 nan 8.210 nan 0.000 0.425 7 I N 4.904 125.470 120.570 -0.005 0.000 2.509 7 I HA 0.368 4.538 4.170 0.000 0.000 0.293 7 I C 0.035 176.146 176.117 -0.010 0.000 1.020 7 I CA -0.710 60.589 61.300 -0.001 0.000 1.088 7 I CB 1.846 39.799 38.000 -0.079 0.000 1.267 7 I HN 0.617 nan 8.210 nan 0.000 0.430 8 E N 4.129 124.350 120.200 0.036 0.000 2.330 8 E HA 0.219 4.569 4.350 0.000 0.000 0.256 8 E C 0.586 177.198 176.600 0.020 0.000 1.146 8 E CA -0.511 55.907 56.400 0.030 0.000 0.945 8 E CB 0.309 30.053 29.700 0.073 0.000 1.182 8 E HN 0.577 nan 8.360 nan 0.000 0.480 9 N N -0.011 118.700 118.700 0.018 0.000 2.309 9 N HA -0.231 4.509 4.740 0.000 0.000 0.182 9 N C 1.246 176.770 175.510 0.022 0.000 1.018 9 N CA 1.382 54.439 53.050 0.012 0.000 0.876 9 N CB -0.297 38.194 38.487 0.007 0.000 0.972 9 N HN 0.449 nan 8.380 nan 0.000 0.434 10 S N -1.353 114.371 115.700 0.039 0.000 2.447 10 S HA -0.070 4.400 4.470 0.000 0.000 0.233 10 S C 1.299 175.918 174.600 0.031 0.000 1.006 10 S CA 0.576 58.799 58.200 0.039 0.000 0.957 10 S CB -0.095 63.135 63.200 0.049 0.000 0.773 10 S HN 0.321 nan 8.310 nan 0.000 0.507 11 Q N -0.295 119.521 119.800 0.028 0.000 2.139 11 Q HA 0.496 4.836 4.340 0.000 0.000 0.219 11 Q C 1.706 177.687 176.000 -0.031 0.000 0.805 11 Q CA 0.551 56.357 55.803 0.006 0.000 1.024 11 Q CB 0.250 29.013 28.738 0.043 0.000 1.163 11 Q HN 0.577 nan 8.270 nan 0.000 0.485 12 A N 1.232 124.041 122.820 -0.018 0.000 1.997 12 A HA -0.168 4.152 4.320 0.000 0.000 0.221 12 A C 2.143 179.713 177.584 -0.023 0.000 1.172 12 A CA 1.948 53.967 52.037 -0.031 0.000 0.645 12 A CB -0.322 18.669 19.000 -0.016 0.000 0.813 12 A HN 0.339 nan 8.150 nan 0.000 0.454 13 A N -0.796 122.020 122.820 -0.007 0.000 2.119 13 A HA -0.041 4.279 4.320 0.000 0.000 0.217 13 A C 1.913 179.499 177.584 0.003 0.000 1.153 13 A CA 1.380 53.424 52.037 0.012 0.000 0.692 13 A CB -0.248 18.768 19.000 0.027 0.000 0.799 13 A HN 0.539 nan 8.150 nan 0.000 0.458 14 K N -0.049 120.324 120.400 -0.045 0.000 2.404 14 K HA 0.024 4.344 4.320 0.000 0.000 0.194 14 K C 1.438 177.971 176.600 -0.113 0.000 1.023 14 K CA 0.149 56.384 56.287 -0.087 0.000 1.094 14 K CB -0.058 32.305 32.500 -0.228 0.000 0.841 14 K HN 0.523 nan 8.250 nan 0.000 0.523 15 N N 1.934 120.584 118.700 -0.083 0.000 2.149 15 N HA -0.187 4.553 4.740 0.000 0.000 0.188 15 N C 1.613 177.136 175.510 0.023 0.000 1.019 15 N CA 1.416 54.423 53.050 -0.072 0.000 0.857 15 N CB 0.125 38.567 38.487 -0.075 0.000 0.997 15 N HN 0.170 nan 8.380 nan 0.000 0.426 16 A N 0.832 123.688 122.820 0.059 0.000 1.898 16 A HA -0.033 4.287 4.320 0.000 0.000 0.216 16 A C 2.575 180.232 177.584 0.121 0.000 1.181 16 A CA 1.243 53.352 52.037 0.119 0.000 0.620 16 A CB -0.804 18.257 19.000 0.100 0.000 0.819 16 A HN 0.183 nan 8.150 nan 0.000 0.442 17 V N -0.312 119.654 119.914 0.087 0.000 2.343 17 V HA -0.229 3.891 4.120 0.000 0.000 0.247 17 V C 2.590 178.755 176.094 0.119 0.000 1.051 17 V CA 2.066 64.428 62.300 0.104 0.000 1.036 17 V CB -0.611 31.294 31.823 0.137 0.000 0.654 17 V HN 0.381 nan 8.190 nan 0.000 0.451 18 V N -0.483 119.474 119.914 0.072 0.000 2.358 18 V HA -0.275 3.845 4.120 0.000 0.000 0.246 18 V C 2.363 178.557 176.094 0.168 0.000 1.047 18 V CA 2.294 64.651 62.300 0.095 0.000 1.035 18 V CB -0.929 30.801 31.823 -0.155 0.000 0.658 18 V HN 0.689 nan 8.190 nan 0.000 0.452 19 H N -0.019 119.072 119.070 0.035 0.000 2.387 19 H HA -0.204 4.352 4.556 0.000 0.000 0.299 19 H C 2.449 177.803 175.328 0.043 0.000 1.090 19 H CA 1.984 58.052 56.048 0.033 0.000 1.332 19 H CB 0.325 30.109 29.762 0.037 0.000 1.386 19 H HN 0.558 nan 8.280 nan 0.000 0.516 20 E N 0.158 120.361 120.200 0.004 0.000 2.047 20 E HA -0.132 4.218 4.350 0.000 0.000 0.191 20 E C 2.382 178.982 176.600 -0.001 0.000 0.987 20 E CA 0.822 57.191 56.400 -0.051 0.000 0.799 20 E CB -0.077 29.634 29.700 0.019 0.000 0.752 20 E HN 0.526 nan 8.360 nan 0.000 0.449 21 A N 1.060 123.944 122.820 0.106 0.000 1.940 21 A HA -0.182 4.138 4.320 0.000 0.000 0.219 21 A C 2.097 179.846 177.584 0.276 0.000 1.176 21 A CA 1.248 53.411 52.037 0.209 0.000 0.631 21 A CB -0.575 18.607 19.000 0.303 0.000 0.814 21 A HN 0.363 nan 8.150 nan 0.000 0.446 22 L N 0.439 121.753 121.223 0.152 0.000 2.005 22 L HA -0.107 4.233 4.340 0.000 0.000 0.207 22 L C 2.772 179.551 176.870 -0.152 0.000 1.072 22 L CA 3.062 57.801 54.840 -0.168 0.000 0.744 22 L CB -1.230 40.672 42.059 -0.261 0.000 0.895 22 L HN 0.561 nan 8.230 nan 0.000 0.433 23 T N -4.971 109.469 114.554 -0.189 0.000 2.821 23 T HA -0.169 4.181 4.350 0.000 0.000 0.267 23 T C 1.814 176.461 174.700 -0.088 0.000 1.046 23 T CA 1.670 63.656 62.100 -0.190 0.000 1.139 23 T CB -1.211 67.471 68.868 -0.309 0.000 0.871 23 T HN 0.319 nan 8.240 nan 0.000 0.454 24 T N 1.372 115.898 114.554 -0.046 0.000 2.803 24 T HA -0.040 4.310 4.350 0.000 0.000 0.269 24 T C 1.930 176.657 174.700 0.045 0.000 1.052 24 T CA 1.277 63.378 62.100 0.003 0.000 1.136 24 T CB -0.385 68.499 68.868 0.027 0.000 0.864 24 T HN 0.306 nan 8.240 nan 0.000 0.467 25 V N 0.313 120.283 119.914 0.093 0.000 2.672 25 V HA 0.217 4.337 4.120 0.000 0.000 0.242 25 V C 2.620 178.795 176.094 0.136 0.000 1.059 25 V CA 1.021 63.411 62.300 0.151 0.000 1.081 25 V CB -0.580 31.421 31.823 0.298 0.000 0.752 25 V HN 0.431 nan 8.190 nan 0.000 0.472 26 A N -0.043 122.820 122.820 0.071 0.000 1.898 26 A HA -0.146 4.174 4.320 0.000 0.000 0.214 26 A C 2.086 179.710 177.584 0.066 0.000 1.183 26 A CA 1.530 53.607 52.037 0.068 0.000 0.622 26 A CB -0.375 18.501 19.000 -0.207 0.000 0.824 26 A HN 0.559 nan 8.150 nan 0.000 0.444 27 E N -0.325 119.865 120.200 -0.016 0.000 2.038 27 E HA -0.156 4.194 4.350 0.000 0.000 0.195 27 E C -0.724 175.846 176.600 -0.050 0.000 1.000 27 E CA 1.547 57.919 56.400 -0.046 0.000 0.803 27 E CB -0.942 28.718 29.700 -0.068 0.000 0.750 27 E HN 0.441 nan 8.360 nan 0.000 0.448 28 P HA -0.117 nan 4.420 nan 0.000 0.228 28 P C 0.764 178.037 177.300 -0.044 0.000 1.151 28 P CA 1.039 64.122 63.100 -0.028 0.000 0.770 28 P CB 0.068 31.765 31.700 -0.005 0.000 0.786 29 L N -2.660 118.528 121.223 -0.058 0.000 2.592 29 L HA 0.281 4.621 4.340 0.000 0.000 0.227 29 L C 1.213 177.870 176.870 -0.355 0.000 1.127 29 L CA 0.483 55.247 54.840 -0.126 0.000 0.884 29 L CB -0.645 41.423 42.059 0.016 0.000 1.065 29 L HN 0.085 nan 8.230 nan 0.000 0.457 30 G N 0.047 108.684 108.800 -0.271 0.000 2.171 30 G HA2 -0.203 3.757 3.960 0.000 0.000 0.238 30 G HA3 -0.203 3.757 3.960 0.000 0.000 0.238 30 G C -0.023 174.680 174.900 -0.329 0.000 1.039 30 G CA -0.360 44.582 45.100 -0.264 0.000 0.759 30 G HN 0.385 nan 8.290 nan 0.000 0.501 31 H N -0.737 118.299 119.070 -0.058 0.000 2.595 31 H HA 0.689 5.245 4.556 0.000 0.000 0.346 31 H C -0.174 175.095 175.328 -0.099 0.000 1.181 31 H CA -0.471 55.529 56.048 -0.080 0.000 1.242 31 H CB 1.705 31.371 29.762 -0.160 0.000 1.652 31 H HN 0.025 nan 8.280 nan 0.000 0.548 32 K N 1.017 121.459 120.400 0.069 0.000 2.274 32 K HA 0.355 4.675 4.320 0.000 0.000 0.262 32 K C -0.949 175.579 176.600 -0.120 0.000 0.961 32 K CA -0.615 55.622 56.287 -0.084 0.000 0.833 32 K CB 1.618 34.078 32.500 -0.067 0.000 1.102 32 K HN 0.227 nan 8.250 nan 0.000 0.436 33 V N 5.163 124.919 119.914 -0.263 0.000 2.347 33 V HA 0.428 4.548 4.120 0.000 0.000 0.280 33 V C -0.921 175.035 176.094 -0.229 0.000 1.021 33 V CA -0.706 61.513 62.300 -0.136 0.000 0.847 33 V CB 0.320 32.095 31.823 -0.080 0.000 0.990 33 V HN 0.515 nan 8.190 nan 0.000 0.444 34 F N 3.499 123.491 119.950 0.070 0.000 2.361 34 F HA 0.429 4.956 4.527 0.000 0.000 0.364 34 F C 0.566 176.393 175.800 0.045 0.000 1.117 34 F CA -0.682 57.333 58.000 0.026 0.000 1.071 34 F CB 0.972 40.004 39.000 0.052 0.000 1.188 34 F HN 0.389 nan 8.300 nan 0.000 0.464 35 N N 3.055 121.796 118.700 0.069 0.000 2.469 35 N HA 0.076 4.816 4.740 0.000 0.000 0.239 35 N C -0.065 175.476 175.510 0.051 0.000 1.053 35 N CA -0.117 52.937 53.050 0.007 0.000 0.937 35 N CB 0.166 38.454 38.487 -0.331 0.000 1.163 35 N HN 0.474 nan 8.380 nan 0.000 0.509 36 Y N 2.313 122.651 120.300 0.064 0.000 2.490 36 Y HA 0.226 4.776 4.550 0.000 0.000 0.281 36 Y C 1.758 177.507 175.900 -0.251 0.000 1.174 36 Y CA 0.688 58.820 58.100 0.054 0.000 1.295 36 Y CB -0.221 38.292 38.460 0.089 0.000 1.062 36 Y HN 0.721 nan 8.280 nan 0.000 0.522 40 T N -2.193 112.438 114.554 0.128 0.000 2.838 40 T HA 0.771 5.121 4.350 0.000 0.000 0.292 40 T C 0.769 175.494 174.700 0.042 0.000 1.113 40 T CA -0.218 61.928 62.100 0.077 0.000 1.008 40 T CB 1.875 70.793 68.868 0.085 0.000 1.259 40 T HN 0.186 nan 8.240 nan 0.000 0.520 41 A N -0.331 122.510 122.820 0.035 0.000 2.123 41 A HA 0.226 4.546 4.320 0.000 0.000 0.214 41 A C 1.569 179.169 177.584 0.028 0.000 1.152 41 A CA 0.696 52.748 52.037 0.024 0.000 0.728 41 A CB -0.738 18.276 19.000 0.024 0.000 0.814 41 A HN 0.815 nan 8.150 nan 0.000 0.464 42 E N 0.879 121.101 120.200 0.037 0.000 2.479 42 E HA 0.077 4.427 4.350 0.000 0.000 0.193 42 E C -0.685 175.941 176.600 0.042 0.000 1.049 42 E CA -0.162 56.259 56.400 0.035 0.000 0.870 42 E CB -0.040 29.681 29.700 0.034 0.000 0.944 42 E HN 0.408 nan 8.360 nan 0.000 0.492 43 D N 0.847 121.280 120.400 0.055 0.000 2.531 43 D HA -0.073 4.567 4.640 0.000 0.000 0.239 43 D C 1.001 177.327 176.300 0.044 0.000 1.144 43 D CA 0.179 54.220 54.000 0.069 0.000 0.869 43 D CB 0.954 41.803 40.800 0.081 0.000 1.160 43 D HN -0.201 nan 8.370 nan 0.000 0.484 44 K N 1.434 121.860 120.400 0.044 0.000 2.147 44 K HA -0.015 4.305 4.320 0.000 0.000 0.205 44 K C 1.077 177.690 176.600 0.021 0.000 1.049 44 K CA 1.067 57.370 56.287 0.028 0.000 0.936 44 K CB -0.101 32.415 32.500 0.026 0.000 0.722 44 K HN 0.577 nan 8.250 nan 0.000 0.446 45 A N 1.489 124.328 122.820 0.032 0.000 2.650 45 A HA 0.446 4.766 4.320 0.000 0.000 0.320 45 A C 0.145 177.733 177.584 0.005 0.000 1.466 45 A CA -0.207 51.841 52.037 0.018 0.000 1.099 45 A CB 0.085 19.106 19.000 0.035 0.000 1.136 45 A HN 0.201 nan 8.150 nan 0.000 0.532 46 S N 2.308 118.002 115.700 -0.009 0.000 2.562 46 S HA 0.657 5.127 4.470 0.000 0.000 0.275 46 S C -0.250 174.330 174.600 -0.034 0.000 1.281 46 S CA -0.371 57.819 58.200 -0.017 0.000 1.045 46 S CB 0.158 63.350 63.200 -0.014 0.000 0.962 46 S HN 0.574 nan 8.310 nan 0.000 0.503 47 L N 3.662 124.864 121.223 -0.036 0.000 2.346 47 L HA 0.547 4.887 4.340 0.000 0.000 0.274 47 L C 0.490 177.337 176.870 -0.039 0.000 1.007 47 L CA -0.782 54.030 54.840 -0.046 0.000 0.818 47 L CB 2.295 44.327 42.059 -0.044 0.000 1.284 47 L HN 0.753 nan 8.230 nan 0.000 0.424 48 T N -2.549 111.965 114.554 -0.067 0.000 2.948 48 T HA 0.262 4.612 4.350 0.000 0.000 0.285 48 T C 0.906 175.567 174.700 -0.066 0.000 1.019 48 T CA -0.532 61.514 62.100 -0.091 0.000 1.013 48 T CB 1.015 69.760 68.868 -0.205 0.000 1.117 48 T HN 0.548 nan 8.240 nan 0.000 0.533 49 Y N 0.734 121.018 120.300 -0.027 0.000 2.421 49 Y HA 0.268 4.818 4.550 0.000 0.000 0.292 49 Y C 0.658 176.536 175.900 -0.037 0.000 1.136 49 Y CA -0.266 57.818 58.100 -0.028 0.000 1.255 49 Y CB -1.260 37.185 38.460 -0.026 0.000 0.991 49 Y HN 0.336 nan 8.280 nan 0.000 0.552 53 G N 0.867 109.652 108.800 -0.024 0.000 2.426 53 G HA2 -0.040 3.920 3.960 0.000 0.000 0.214 53 G HA3 -0.040 3.920 3.960 0.000 0.000 0.214 53 G C 1.439 176.301 174.900 -0.063 0.000 1.156 53 G CA 0.771 45.852 45.100 -0.033 0.000 0.802 53 G HN 0.169 nan 8.290 nan 0.000 0.534 54 L N 0.394 121.571 121.223 -0.076 0.000 2.056 54 L HA 0.155 4.495 4.340 0.000 0.000 0.207 54 L C 2.419 179.225 176.870 -0.106 0.000 1.078 54 L CA 1.333 56.119 54.840 -0.091 0.000 0.749 54 L CB -0.502 41.497 42.059 -0.100 0.000 0.901 54 L HN 0.167 nan 8.230 nan 0.000 0.433 55 L N -0.003 121.148 121.223 -0.120 0.000 2.093 55 L HA -0.015 4.325 4.340 0.000 0.000 0.208 55 L C 2.473 179.260 176.870 -0.138 0.000 1.085 55 L CA 1.979 56.729 54.840 -0.150 0.000 0.755 55 L CB -1.213 40.748 42.059 -0.164 0.000 0.904 55 L HN 0.279 nan 8.230 nan 0.000 0.435 56 A N -0.376 122.380 122.820 -0.107 0.000 1.877 56 A HA -0.079 4.241 4.320 0.000 0.000 0.216 56 A C 2.366 179.903 177.584 -0.078 0.000 1.186 56 A CA 1.606 53.588 52.037 -0.091 0.000 0.620 56 A CB -1.614 17.345 19.000 -0.070 0.000 0.822 56 A HN 0.514 nan 8.150 nan 0.000 0.443 57 G N -0.108 108.647 108.800 -0.076 0.000 2.440 57 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 57 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 57 G C 1.543 176.419 174.900 -0.040 0.000 1.154 57 G CA 1.131 46.192 45.100 -0.065 0.000 0.767 57 G HN 0.476 nan 8.290 nan 0.000 0.552 58 I N 0.304 120.846 120.570 -0.048 0.000 2.142 58 I HA -0.156 4.014 4.170 0.000 0.000 0.240 58 I C 2.789 178.944 176.117 0.063 0.000 1.078 58 I CA 0.823 62.116 61.300 -0.011 0.000 1.343 58 I CB -0.239 37.714 38.000 -0.078 0.000 1.046 58 I HN 0.137 nan 8.210 nan 0.000 0.405 59 L N 0.074 121.302 121.223 0.008 0.000 1.989 59 L HA -0.250 4.090 4.340 0.000 0.000 0.211 59 L C 2.563 179.446 176.870 0.021 0.000 1.071 59 L CA 1.545 56.401 54.840 0.027 0.000 0.749 59 L CB -0.636 41.355 42.059 -0.115 0.000 0.890 59 L HN 0.282 nan 8.230 nan 0.000 0.431 60 L N -0.430 120.790 121.223 -0.005 0.000 2.093 60 L HA -0.178 4.162 4.340 0.000 0.000 0.208 60 L C 2.343 179.224 176.870 0.018 0.000 1.085 60 L CA 0.968 55.810 54.840 0.003 0.000 0.755 60 L CB -0.520 41.532 42.059 -0.011 0.000 0.904 60 L HN 0.358 nan 8.230 nan 0.000 0.435 61 N N -0.556 118.157 118.700 0.021 0.000 2.331 61 N HA -0.105 4.635 4.740 0.000 0.000 0.180 61 N C 1.943 177.480 175.510 0.044 0.000 1.019 61 N CA 1.537 54.605 53.050 0.029 0.000 0.881 61 N CB 0.097 38.594 38.487 0.018 0.000 0.972 61 N HN 0.354 nan 8.380 nan 0.000 0.435 62 S N -1.147 114.594 115.700 0.068 0.000 2.524 62 S HA 0.234 4.705 4.470 0.000 0.000 0.216 62 S C 1.448 176.041 174.600 -0.011 0.000 0.987 62 S CA 0.610 58.851 58.200 0.069 0.000 0.909 62 S CB 0.505 63.819 63.200 0.190 0.000 0.781 62 S HN 0.332 nan 8.310 nan 0.000 0.521 63 G N 0.936 109.729 108.800 -0.012 0.000 2.159 63 G HA2 -0.238 3.723 3.960 0.000 0.000 0.256 63 G HA3 -0.238 3.723 3.960 0.000 0.000 0.256 63 G C 0.961 175.800 174.900 -0.101 0.000 0.977 63 G CA 0.104 45.180 45.100 -0.040 0.000 0.652 63 G HN 1.221 nan 8.290 nan 0.000 0.531 64 A N -0.766 121.977 122.820 -0.128 0.000 2.125 64 A HA 0.609 4.929 4.320 0.000 0.000 0.219 64 A C 1.476 178.916 177.584 -0.240 0.000 1.156 64 A CA 2.179 54.071 52.037 -0.242 0.000 0.671 64 A CB -0.135 18.750 19.000 -0.191 0.000 0.794 64 A HN 2.312 nan 8.150 nan 0.000 0.459 65 A N -1.537 121.211 122.820 -0.120 0.000 2.572 65 A HA 0.571 4.891 4.320 0.000 0.000 0.295 65 A C -0.457 177.134 177.584 0.011 0.000 1.072 65 A CA -0.297 51.696 52.037 -0.074 0.000 0.691 65 A CB 0.742 19.727 19.000 -0.026 0.000 1.291 65 A HN 0.036 nan 8.150 nan 0.000 0.404 66 D N -0.376 120.068 120.400 0.074 0.000 2.392 66 D HA 0.243 4.883 4.640 0.000 0.000 0.206 66 D C -0.907 175.527 176.300 0.223 0.000 1.046 66 D CA 1.244 55.319 54.000 0.125 0.000 0.865 66 D CB 0.646 41.529 40.800 0.137 0.000 0.969 66 D HN 0.329 nan 8.370 nan 0.000 0.509 67 F N 0.648 120.631 119.950 0.054 0.000 2.650 67 F HA 0.307 4.834 4.527 0.000 0.000 0.310 67 F C -1.582 174.272 175.800 0.090 0.000 1.112 67 F CA -0.850 57.208 58.000 0.097 0.000 0.986 67 F CB 1.682 40.751 39.000 0.116 0.000 1.285 67 F HN -0.432 nan 8.300 nan 0.000 0.440 68 V N 5.460 125.385 119.914 0.017 0.000 2.540 68 V HA 0.604 4.724 4.120 0.000 0.000 0.302 68 V C -1.022 175.199 176.094 0.212 0.000 1.035 68 V CA -0.839 61.528 62.300 0.112 0.000 0.873 68 V CB 1.854 33.673 31.823 -0.006 0.000 0.992 68 V HN 0.552 nan 8.190 nan 0.000 0.428 69 V N 4.292 124.391 119.914 0.308 0.000 2.384 69 V HA 0.727 4.847 4.120 0.000 0.000 0.287 69 V C 0.151 176.398 176.094 0.255 0.000 1.020 69 V CA 0.099 62.609 62.300 0.350 0.000 0.850 69 V CB 1.654 33.697 31.823 0.368 0.000 0.987 69 V HN 1.032 nan 8.190 nan 0.000 0.436 70 T N 2.728 117.426 114.554 0.240 0.000 2.618 70 T HA 0.922 5.272 4.350 0.000 0.000 0.293 70 T C -0.350 174.496 174.700 0.243 0.000 1.093 70 T CA 0.210 62.441 62.100 0.219 0.000 1.061 70 T CB 1.820 70.756 68.868 0.113 0.000 1.498 70 T HN 1.380 nan 8.240 nan 0.000 0.494 74 T N -1.562 112.913 114.554 -0.133 0.000 2.959 74 T HA 0.512 4.862 4.350 0.000 0.000 0.254 74 T C 1.380 175.969 174.700 -0.184 0.000 1.003 74 T CA 1.346 63.364 62.100 -0.136 0.000 0.950 74 T CB 1.311 70.110 68.868 -0.114 0.000 1.090 74 T HN 2.043 nan 8.240 nan 0.000 0.503 81 A N 0.643 123.494 122.820 0.051 0.000 1.930 81 A HA 0.085 4.405 4.320 0.000 0.000 0.217 81 A C 2.287 179.861 177.584 -0.017 0.000 1.175 81 A CA 2.028 54.088 52.037 0.038 0.000 0.627 81 A CB -0.438 18.613 19.000 0.085 0.000 0.815 81 A HN 0.406 nan 8.150 nan 0.000 0.443 82 A N 0.397 123.202 122.820 -0.024 0.000 1.873 82 A HA -0.171 4.149 4.320 0.000 0.000 0.215 82 A C 1.830 179.357 177.584 -0.093 0.000 1.186 82 A CA 1.582 53.584 52.037 -0.058 0.000 0.616 82 A CB -0.592 18.376 19.000 -0.054 0.000 0.823 82 A HN 0.529 nan 8.150 nan 0.000 0.442 83 N N 0.376 119.023 118.700 -0.088 0.000 2.550 83 N HA 0.079 4.819 4.740 0.000 0.000 0.186 83 N C 0.840 176.273 175.510 -0.129 0.000 1.110 83 N CA 0.780 53.753 53.050 -0.128 0.000 0.912 83 N CB -0.392 38.044 38.487 -0.085 0.000 0.968 83 N HN 0.542 nan 8.380 nan 0.000 0.448 87 G N 0.085 108.794 108.800 -0.152 0.000 2.189 87 G HA2 -0.207 3.753 3.960 0.000 0.000 0.267 87 G HA3 -0.207 3.753 3.960 0.000 0.000 0.267 87 G C -0.085 174.765 174.900 -0.084 0.000 0.975 87 G CA 0.284 45.368 45.100 -0.026 0.000 0.644 87 G HN 0.697 nan 8.290 nan 0.000 0.537 88 V N 0.676 120.399 119.914 -0.318 0.000 2.407 88 V HA 0.687 4.807 4.120 0.000 0.000 0.278 88 V C -0.248 175.518 176.094 -0.548 0.000 1.037 88 V CA -0.380 61.766 62.300 -0.257 0.000 0.900 88 V CB 1.128 32.843 31.823 -0.179 0.000 0.983 88 V HN 0.219 nan 8.190 nan 0.000 0.459 89 F N 3.601 123.548 119.950 -0.006 0.000 2.552 89 F HA 0.395 4.922 4.527 0.000 0.000 0.369 89 F C 0.113 175.970 175.800 0.095 0.000 1.112 89 F CA -0.349 57.677 58.000 0.043 0.000 1.129 89 F CB 1.308 40.332 39.000 0.040 0.000 1.360 89 F HN 0.465 nan 8.300 nan 0.000 0.473 90 C N 3.202 122.580 119.300 0.129 0.000 2.255 90 C HA 0.817 5.277 4.460 0.000 0.000 0.326 90 C C 0.864 175.836 174.990 -0.030 0.000 1.258 90 C CA -0.285 58.753 59.018 0.034 0.000 1.676 90 C CB -0.801 26.912 27.740 -0.045 0.000 2.314 90 C HN 0.954 nan 8.230 nan 0.000 0.509 91 G N 4.787 113.405 108.800 -0.304 0.000 2.448 91 G HA2 0.510 4.470 3.960 0.000 0.000 0.285 91 G HA3 0.510 4.470 3.960 0.000 0.000 0.285 91 G C -0.980 173.683 174.900 -0.395 0.000 1.176 91 G CA -0.458 44.280 45.100 -0.603 0.000 0.852 91 G HN 0.766 nan 8.290 nan 0.000 0.530 92 L N 2.561 123.622 121.223 -0.269 0.000 2.264 92 L HA 0.543 4.883 4.340 0.000 0.000 0.287 92 L C -0.401 176.357 176.870 -0.187 0.000 1.039 92 L CA -0.434 54.294 54.840 -0.187 0.000 0.829 92 L CB 1.269 43.253 42.059 -0.124 0.000 1.211 92 L HN 0.186 nan 8.230 nan 0.000 0.427 93 V N 6.597 126.404 119.914 -0.178 0.000 2.495 93 V HA 0.403 4.523 4.120 0.000 0.000 0.298 93 V C 0.558 176.604 176.094 -0.080 0.000 1.031 93 V CA -0.472 61.750 62.300 -0.130 0.000 0.871 93 V CB 1.682 33.426 31.823 -0.132 0.000 0.988 93 V HN 0.663 nan 8.190 nan 0.000 0.432 94 I N 2.259 122.794 120.570 -0.057 0.000 3.345 94 I HA 0.220 4.390 4.170 0.000 0.000 0.258 94 I C 0.651 176.747 176.117 -0.035 0.000 1.134 94 I CA 0.695 61.970 61.300 -0.042 0.000 1.457 94 I CB -0.078 37.900 38.000 -0.036 0.000 1.425 94 I HN 0.817 nan 8.210 nan 0.000 0.461 95 D N 0.641 121.021 120.400 -0.032 0.000 2.467 95 D HA 0.311 4.951 4.640 0.000 0.000 0.245 95 D C -2.413 173.870 176.300 -0.029 0.000 1.038 95 D CA -1.880 52.098 54.000 -0.036 0.000 1.038 95 D CB 0.813 41.593 40.800 -0.033 0.000 1.278 95 D HN -0.199 nan 8.370 nan 0.000 0.564 96 P HA -0.022 nan 4.420 nan 0.000 0.221 96 P C 0.981 178.291 177.300 0.016 0.000 1.150 96 P CA 1.316 64.402 63.100 -0.024 0.000 0.800 96 P CB 0.111 31.782 31.700 -0.049 0.000 0.787 97 T N -0.781 113.773 114.554 -0.000 0.000 2.857 97 T HA -0.098 4.252 4.350 0.000 0.000 0.266 97 T C 1.275 176.025 174.700 0.084 0.000 1.048 97 T CA 1.228 63.344 62.100 0.028 0.000 1.139 97 T CB -0.827 68.023 68.868 -0.030 0.000 0.874 97 T HN 0.127 nan 8.240 nan 0.000 0.455 98 D N 1.569 121.997 120.400 0.046 0.000 2.149 98 D HA -0.042 4.598 4.640 0.000 0.000 0.198 98 D C 2.346 178.705 176.300 0.098 0.000 0.990 98 D CA 1.231 55.263 54.000 0.053 0.000 0.839 98 D CB -0.336 40.469 40.800 0.009 0.000 0.948 98 D HN 0.412 nan 8.370 nan 0.000 0.460 99 A N 0.562 123.434 122.820 0.088 0.000 1.873 99 A HA -0.157 4.163 4.320 0.000 0.000 0.215 99 A C 2.125 179.802 177.584 0.156 0.000 1.186 99 A CA 1.056 53.158 52.037 0.109 0.000 0.616 99 A CB -1.027 17.999 19.000 0.044 0.000 0.823 99 A HN 0.264 nan 8.150 nan 0.000 0.442 100 F N 0.615 120.562 119.950 -0.005 0.000 2.134 100 F HA -0.102 4.425 4.527 0.000 0.000 0.299 100 F C 1.812 177.604 175.800 -0.013 0.000 1.097 100 F CA 1.676 59.659 58.000 -0.029 0.000 1.264 100 F CB -0.198 38.754 39.000 -0.080 0.000 1.001 100 F HN 0.123 nan 8.300 nan 0.000 0.479 101 L N -1.015 120.194 121.223 -0.023 0.000 2.156 101 L HA -0.151 4.189 4.340 0.000 0.000 0.208 101 L C 2.335 179.168 176.870 -0.062 0.000 1.095 101 L CA 0.884 55.655 54.840 -0.116 0.000 0.770 101 L CB -0.816 41.258 42.059 0.025 0.000 0.914 101 L HN 0.242 nan 8.230 nan 0.000 0.439 102 F N 1.046 120.941 119.950 -0.093 0.000 2.146 102 F HA -0.059 4.468 4.527 0.000 0.000 0.298 102 F C 2.183 177.944 175.800 -0.064 0.000 1.096 102 F CA 1.393 59.367 58.000 -0.044 0.000 1.275 102 F CB -0.589 38.417 39.000 0.010 0.000 1.008 102 F HN -0.048 nan 8.300 nan 0.000 0.480 103 G N -0.395 108.316 108.800 -0.149 0.000 2.404 103 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 103 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 103 G C 1.418 176.138 174.900 -0.301 0.000 1.174 103 G CA 0.646 45.604 45.100 -0.236 0.000 0.780 103 G HN 0.362 nan 8.290 nan 0.000 0.537 104 Q N -0.288 119.287 119.800 -0.374 0.000 2.331 104 Q HA 0.219 4.559 4.340 0.000 0.000 0.203 104 Q C 2.467 178.344 176.000 -0.205 0.000 0.944 104 Q CA 0.505 56.114 55.803 -0.323 0.000 0.892 104 Q CB 0.351 28.795 28.738 -0.490 0.000 0.983 104 Q HN 0.600 nan 8.270 nan 0.000 0.482 105 I N -0.692 119.761 120.570 -0.195 0.000 3.300 105 I HA -0.033 4.137 4.170 0.000 0.000 0.279 105 I C 0.921 176.942 176.117 -0.161 0.000 1.172 105 I CA 0.499 61.726 61.300 -0.122 0.000 1.431 105 I CB 0.176 38.147 38.000 -0.049 0.000 1.240 105 I HN 0.078 nan 8.210 nan 0.000 0.453 106 N N -0.103 118.442 118.700 -0.257 0.000 2.454 106 N HA -0.065 4.675 4.740 0.000 0.000 0.177 106 N C -0.026 175.214 175.510 -0.449 0.000 1.049 106 N CA 0.183 53.041 53.050 -0.319 0.000 0.887 106 N CB 0.337 38.646 38.487 -0.296 0.000 1.095 106 N HN 0.041 nan 8.380 nan 0.000 0.446 107 D N 0.502 120.571 120.400 -0.551 0.000 2.686 107 D HA -0.125 4.515 4.640 0.000 0.000 0.235 107 D C 0.302 176.362 176.300 -0.399 0.000 1.160 107 D CA 0.805 54.554 54.000 -0.419 0.000 0.645 107 D CB -1.269 39.386 40.800 -0.241 0.000 1.039 107 D HN 0.367 nan 8.370 nan 0.000 0.423 108 G N 0.506 108.876 108.800 -0.717 0.000 2.716 108 G HA2 0.229 4.189 3.960 0.000 0.000 0.251 108 G HA3 0.229 4.189 3.960 0.000 0.000 0.251 108 G C 1.012 175.930 174.900 0.030 0.000 1.224 108 G CA 0.090 45.078 45.100 -0.187 0.000 0.891 108 G HN 0.420 nan 8.290 nan 0.000 0.561 109 N N -1.280 117.434 118.700 0.022 0.000 2.235 109 N HA 0.464 5.204 4.740 0.000 0.000 0.231 109 N C -0.137 174.916 175.510 -0.761 0.000 1.177 109 N CA 0.241 53.161 53.050 -0.217 0.000 0.874 109 N CB 0.898 39.379 38.487 -0.009 0.000 1.097 109 N HN 0.768 nan 8.380 nan 0.000 0.518 110 A N 0.369 122.786 122.820 -0.672 0.000 2.599 110 A HA 0.655 4.975 4.320 0.000 0.000 0.294 110 A C -1.539 175.905 177.584 -0.233 0.000 1.055 110 A CA -1.018 50.635 52.037 -0.641 0.000 0.683 110 A CB 0.775 19.615 19.000 -0.267 0.000 1.278 110 A HN 0.354 nan 8.150 nan 0.000 0.412 111 I N -1.344 119.188 120.570 -0.063 0.000 2.686 111 I HA 0.886 5.056 4.170 0.000 0.000 0.295 111 I C -0.398 175.733 176.117 0.023 0.000 1.114 111 I CA -0.543 60.746 61.300 -0.019 0.000 1.038 111 I CB 2.084 40.165 38.000 0.134 0.000 1.238 111 I HN 0.619 nan 8.210 nan 0.000 0.420 115 Y N -0.582 119.608 120.300 -0.182 0.000 2.481 115 Y HA 0.336 4.886 4.550 0.000 0.000 0.247 115 Y C 1.997 177.660 175.900 -0.395 0.000 1.151 115 Y CA 0.470 58.218 58.100 -0.587 0.000 1.238 115 Y CB 0.720 38.836 38.460 -0.574 0.000 1.179 115 Y HN 0.465 nan 8.280 nan 0.000 0.524 116 S N -0.520 115.188 115.700 0.014 0.000 3.313 116 S HA 0.123 4.593 4.470 0.000 0.000 0.247 116 S C 0.487 175.170 174.600 0.138 0.000 1.058 116 S CA -0.373 57.888 58.200 0.101 0.000 0.794 116 S CB -0.092 63.140 63.200 0.052 0.000 0.842 116 S HN 0.143 nan 8.310 nan 0.000 0.526 117 K N 1.287 121.728 120.400 0.068 0.000 2.436 117 K HA 0.340 4.660 4.320 0.000 0.000 0.282 117 K C 0.860 177.519 176.600 0.098 0.000 1.044 117 K CA 1.052 57.376 56.287 0.061 0.000 1.028 117 K CB -0.218 32.289 32.500 0.012 0.000 0.919 117 K HN 0.606 nan 8.250 nan 0.000 0.474 118 G N 3.933 112.792 108.800 0.099 0.000 2.184 118 G HA2 -0.302 3.658 3.960 0.000 0.000 0.264 118 G HA3 -0.302 3.658 3.960 0.000 0.000 0.264 118 G C -0.176 174.801 174.900 0.127 0.000 0.975 118 G CA 0.256 45.409 45.100 0.088 0.000 0.642 118 G HN 0.631 nan 8.290 nan 0.000 0.536 119 F N 2.389 122.365 119.950 0.042 0.000 2.329 119 F HA 0.601 5.128 4.527 0.000 0.000 0.362 119 F C 0.942 176.794 175.800 0.087 0.000 1.113 119 F CA 0.240 58.281 58.000 0.068 0.000 1.212 119 F CB 0.242 39.305 39.000 0.105 0.000 1.509 119 F HN 0.230 nan 8.300 nan 0.000 0.546 120 G N 3.271 112.042 108.800 -0.047 0.000 3.302 120 G HA2 0.033 3.993 3.960 0.000 0.000 0.170 120 G HA3 0.033 3.993 3.960 0.000 0.000 0.170 120 G C -1.067 173.848 174.900 0.025 0.000 1.119 120 G CA -0.779 44.364 45.100 0.073 0.000 0.826 120 G HN 0.470 nan 8.290 nan 0.000 0.646 121 W N 1.240 122.488 121.300 -0.087 0.000 2.347 121 W HA 0.285 4.945 4.660 0.000 0.000 0.333 121 W C 0.940 177.381 176.519 -0.131 0.000 1.383 121 W CA 0.709 58.003 57.345 -0.086 0.000 1.283 121 W CB 0.161 29.593 29.460 -0.047 0.000 1.253 121 W HN 1.258 nan 8.180 nan 0.000 0.563 122 A N 3.349 125.610 122.820 -0.932 0.000 3.021 122 A HA -0.287 4.033 4.320 0.000 0.000 0.257 122 A C 1.321 178.601 177.584 -0.506 0.000 1.277 122 A CA 1.289 52.857 52.037 -0.781 0.000 1.012 122 A CB -2.127 16.461 19.000 -0.686 0.000 1.147 122 A HN 1.420 nan 8.150 nan 0.000 0.861 123 A N 0.275 122.746 122.820 -0.581 0.000 2.125 123 A HA 0.030 4.350 4.320 0.000 0.000 0.219 123 A C 1.792 179.062 177.584 -0.524 0.000 1.156 123 A CA 1.846 53.464 52.037 -0.700 0.000 0.671 123 A CB -0.387 17.762 19.000 -1.418 0.000 0.794 123 A HN 1.189 nan 8.150 nan 0.000 0.459 124 E N 0.812 120.780 120.200 -0.388 0.000 2.347 124 E HA -0.103 4.247 4.350 0.000 0.000 0.196 124 E C 1.628 178.148 176.600 -0.133 0.000 1.008 124 E CA 0.787 57.109 56.400 -0.129 0.000 0.852 124 E CB -0.599 29.076 29.700 -0.042 0.000 0.783 124 E HN 0.649 nan 8.360 nan 0.000 0.505 125 L N 0.627 121.729 121.223 -0.202 0.000 2.131 125 L HA -0.041 4.299 4.340 0.000 0.000 0.206 125 L C 2.494 179.274 176.870 -0.151 0.000 1.087 125 L CA 1.365 56.108 54.840 -0.162 0.000 0.767 125 L CB -0.626 41.323 42.059 -0.183 0.000 0.917 125 L HN 0.163 nan 8.230 nan 0.000 0.441 126 N N 0.563 119.160 118.700 -0.171 0.000 2.244 126 N HA -0.130 4.610 4.740 0.000 0.000 0.183 126 N C 1.895 177.288 175.510 -0.195 0.000 1.016 126 N CA 0.907 53.865 53.050 -0.153 0.000 0.866 126 N CB -0.037 38.370 38.487 -0.133 0.000 0.980 126 N HN 0.188 nan 8.380 nan 0.000 0.430 127 L N 0.187 121.285 121.223 -0.210 0.000 2.012 127 L HA -0.201 4.139 4.340 0.000 0.000 0.210 127 L C 2.397 178.820 176.870 -0.745 0.000 1.073 127 L CA 1.333 55.912 54.840 -0.435 0.000 0.748 127 L CB -0.545 41.402 42.059 -0.187 0.000 0.891 127 L HN 0.372 nan 8.230 nan 0.000 0.431 128 Q N -0.335 119.286 119.800 -0.299 0.000 2.124 128 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 128 Q C 1.798 177.744 176.000 -0.091 0.000 0.977 128 Q CA 1.417 57.164 55.803 -0.094 0.000 0.850 128 Q CB -0.123 28.622 28.738 0.012 0.000 0.901 128 Q HN 0.495 nan 8.270 nan 0.000 0.429 129 D N 0.094 120.419 120.400 -0.126 0.000 2.144 129 D HA -0.115 4.525 4.640 0.000 0.000 0.199 129 D C 1.951 178.194 176.300 -0.094 0.000 0.984 129 D CA 0.812 54.760 54.000 -0.087 0.000 0.834 129 D CB -0.066 40.681 40.800 -0.090 0.000 0.955 129 D HN 0.035 nan 8.370 nan 0.000 0.465 130 V N 0.646 120.453 119.914 -0.179 0.000 2.379 130 V HA -0.234 3.886 4.120 0.000 0.000 0.245 130 V C 2.049 178.077 176.094 -0.110 0.000 1.044 130 V CA 1.227 63.431 62.300 -0.161 0.000 1.036 130 V CB -0.539 31.157 31.823 -0.212 0.000 0.664 130 V HN 0.138 nan 8.190 nan 0.000 0.453 131 Y N 0.636 120.913 120.300 -0.038 0.000 2.224 131 Y HA -0.118 4.432 4.550 0.000 0.000 0.289 131 Y C 2.620 178.441 175.900 -0.132 0.000 1.146 131 Y CA 0.864 58.913 58.100 -0.086 0.000 1.182 131 Y CB -0.824 37.779 38.460 0.238 0.000 0.983 131 Y HN 0.159 nan 8.280 nan 0.000 0.524 132 R N 0.082 120.661 120.500 0.132 0.000 2.152 132 R HA -0.123 4.217 4.340 0.000 0.000 0.232 132 R C 1.916 178.235 176.300 0.032 0.000 1.117 132 R CA 1.005 57.162 56.100 0.095 0.000 0.981 132 R CB -0.007 30.334 30.300 0.069 0.000 0.870 132 R HN 0.168 nan 8.270 nan 0.000 0.451 133 K N 0.266 120.658 120.400 -0.013 0.000 2.305 133 K HA 0.014 4.334 4.320 0.000 0.000 0.199 133 K C 1.920 178.493 176.600 -0.045 0.000 1.047 133 K CA 0.699 57.003 56.287 0.029 0.000 0.976 133 K CB 0.191 32.731 32.500 0.068 0.000 0.765 133 K HN 0.244 nan 8.250 nan 0.000 0.474 134 L N -0.919 120.136 121.223 -0.280 0.000 2.221 134 L HA 0.060 4.400 4.340 0.000 0.000 0.202 134 L C 1.178 177.723 176.870 -0.541 0.000 1.074 134 L CA 0.662 55.161 54.840 -0.569 0.000 0.795 134 L CB -0.039 41.346 42.059 -1.123 0.000 0.960 134 L HN -0.028 nan 8.230 nan 0.000 0.458 135 F N -1.254 118.677 119.950 -0.032 0.000 2.664 135 F HA 0.207 4.734 4.527 0.000 0.000 0.303 135 F C 0.332 176.225 175.800 0.155 0.000 1.092 135 F CA -0.849 57.117 58.000 -0.056 0.000 1.305 135 F CB -0.170 38.731 39.000 -0.165 0.000 1.054 135 F HN -0.089 nan 8.300 nan 0.000 0.565 136 D N 0.485 121.009 120.400 0.206 0.000 2.440 136 D HA 0.500 5.140 4.640 0.000 0.000 0.239 136 D C 0.327 176.703 176.300 0.127 0.000 1.084 136 D CA 0.465 54.570 54.000 0.174 0.000 0.843 136 D CB 0.979 41.859 40.800 0.134 0.000 1.097 136 D HN 0.345 nan 8.370 nan 0.000 0.531 137 G N 1.835 110.710 108.800 0.124 0.000 2.566 137 G HA2 0.360 4.320 3.960 0.000 0.000 0.599 137 G HA3 0.360 4.320 3.960 0.000 0.000 0.599 137 G C -0.383 174.569 174.900 0.087 0.000 1.292 137 G CA -0.266 44.892 45.100 0.097 0.000 0.922 137 G HN 0.705 nan 8.290 nan 0.000 0.514 138 E N 0.544 120.783 120.200 0.066 0.000 2.249 138 E HA 0.684 5.035 4.350 0.000 0.000 0.280 138 E C 0.624 177.233 176.600 0.016 0.000 1.016 138 E CA -0.461 55.966 56.400 0.045 0.000 0.830 138 E CB 0.685 30.407 29.700 0.037 0.000 1.081 138 E HN 0.711 nan 8.360 nan 0.000 0.395 139 R N 0.317 120.817 120.500 -0.000 0.000 2.691 139 R HA 0.724 5.064 4.340 0.000 0.000 0.259 139 R C 1.243 177.503 176.300 -0.067 0.000 1.048 139 R CA -0.488 55.582 56.100 -0.050 0.000 1.086 139 R CB 0.952 31.226 30.300 -0.044 0.000 1.166 139 R HN 1.341 nan 8.270 nan 0.000 0.526 140 G N 0.528 109.258 108.800 -0.116 0.000 2.233 140 G HA2 -0.260 3.700 3.960 0.000 0.000 0.270 140 G HA3 -0.260 3.700 3.960 0.000 0.000 0.270 140 G C 0.525 175.378 174.900 -0.078 0.000 1.011 140 G CA 0.616 45.647 45.100 -0.115 0.000 0.762 140 G HN 0.483 nan 8.290 nan 0.000 0.511 141 L N 0.243 121.426 121.223 -0.066 0.000 2.599 141 L HA 0.350 4.690 4.340 0.000 0.000 0.230 141 L C 1.766 178.622 176.870 -0.023 0.000 1.141 141 L CA 0.430 55.252 54.840 -0.030 0.000 0.877 141 L CB -0.568 41.489 42.059 -0.003 0.000 1.009 141 L HN 0.939 nan 8.230 nan 0.000 0.447 142 G N 0.192 108.964 108.800 -0.046 0.000 2.880 142 G HA2 -0.328 3.632 3.960 0.000 0.000 0.686 142 G HA3 -0.328 3.632 3.960 0.000 0.000 0.686 142 G C -1.166 173.772 174.900 0.063 0.000 1.505 142 G CA -0.442 44.648 45.100 -0.016 0.000 1.057 142 G HN 0.196 nan 8.290 nan 0.000 0.599 143 Y N 3.339 123.613 120.300 -0.043 0.000 2.354 143 Y HA 0.616 5.166 4.550 0.000 0.000 0.330 143 Y C -2.099 173.821 175.900 0.032 0.000 1.011 143 Y CA -2.045 56.074 58.100 0.031 0.000 1.099 143 Y CB 1.863 40.388 38.460 0.108 0.000 1.179 143 Y HN 0.661 nan 8.280 nan 0.000 0.442 144 P HA 0.305 nan 4.420 nan 0.000 0.274 144 P C 0.273 177.478 177.300 -0.159 0.000 1.246 144 P CA -0.257 62.540 63.100 -0.506 0.000 0.795 144 P CB 0.653 32.069 31.700 -0.475 0.000 1.006 145 R N 0.118 120.557 120.500 -0.102 0.000 2.362 145 R HA 0.122 4.462 4.340 0.000 0.000 0.204 145 R C 1.576 177.846 176.300 -0.051 0.000 1.088 145 R CA 1.874 57.951 56.100 -0.038 0.000 1.121 145 R CB -1.995 28.300 30.300 -0.009 0.000 0.954 145 R HN 0.751 nan 8.270 nan 0.000 0.478 146 E N -0.738 119.414 120.200 -0.080 0.000 2.132 146 E HA 0.139 4.489 4.350 0.000 0.000 0.193 146 E C 2.105 178.676 176.600 -0.049 0.000 0.951 146 E CA 0.771 57.131 56.400 -0.066 0.000 0.843 146 E CB -0.404 29.244 29.700 -0.086 0.000 0.807 146 E HN 0.735 nan 8.360 nan 0.000 0.467 147 R N 0.523 120.992 120.500 -0.051 0.000 2.480 147 R HA 0.730 5.070 4.340 0.000 0.000 0.277 147 R C 2.223 178.507 176.300 -0.026 0.000 1.008 147 R CA 1.076 57.157 56.100 -0.032 0.000 1.090 147 R CB -1.265 29.021 30.300 -0.023 0.000 1.234 147 R HN 0.651 nan 8.270 nan 0.000 0.549 148 A N 0.673 123.475 122.820 -0.030 0.000 1.873 148 A HA -0.100 4.220 4.320 0.000 0.000 0.218 148 A C 2.506 180.073 177.584 -0.028 0.000 1.193 148 A CA 2.175 54.196 52.037 -0.027 0.000 0.629 148 A CB -0.681 18.305 19.000 -0.024 0.000 0.826 148 A HN 0.735 nan 8.150 nan 0.000 0.447 149 E N 0.151 120.336 120.200 -0.025 0.000 2.072 149 E HA 0.072 4.422 4.350 0.000 0.000 0.191 149 E C 1.217 177.802 176.600 -0.025 0.000 0.985 149 E CA 0.979 57.365 56.400 -0.024 0.000 0.801 149 E CB -0.788 28.900 29.700 -0.020 0.000 0.750 149 E HN 0.713 nan 8.360 nan 0.000 0.452 153 K N 1.324 121.699 120.400 -0.043 0.000 2.001 153 K HA -0.021 4.299 4.320 0.000 0.000 0.208 153 K C 1.429 178.005 176.600 -0.040 0.000 1.048 153 K CA 1.715 57.980 56.287 -0.036 0.000 0.932 153 K CB -1.167 31.318 32.500 -0.026 0.000 0.715 153 K HN 0.224 nan 8.250 nan 0.000 0.437 154 N N 0.315 118.992 118.700 -0.038 0.000 2.192 154 N HA -0.134 4.606 4.740 0.000 0.000 0.188 154 N C 1.933 177.410 175.510 -0.055 0.000 1.013 154 N CA 1.233 54.262 53.050 -0.035 0.000 0.863 154 N CB -0.177 38.294 38.487 -0.027 0.000 0.990 154 N HN 0.489 nan 8.380 nan 0.000 0.430 155 R N -0.221 120.228 120.500 -0.084 0.000 2.092 155 R HA -0.018 4.322 4.340 0.000 0.000 0.231 155 R C 2.212 178.425 176.300 -0.146 0.000 1.119 155 R CA 1.209 57.224 56.100 -0.141 0.000 0.970 155 R CB -0.452 29.743 30.300 -0.175 0.000 0.864 155 R HN 0.227 nan 8.270 nan 0.000 0.440 156 G N 1.116 109.857 108.800 -0.098 0.000 2.421 156 G HA2 -0.151 3.809 3.960 0.000 0.000 0.217 156 G HA3 -0.151 3.809 3.960 0.000 0.000 0.217 156 G C 1.393 176.266 174.900 -0.044 0.000 1.143 156 G CA 0.135 45.191 45.100 -0.074 0.000 0.784 156 G HN 0.064 nan 8.290 nan 0.000 0.541 157 I N 0.524 121.073 120.570 -0.035 0.000 2.315 157 I HA -0.053 4.117 4.170 0.000 0.000 0.248 157 I C 2.552 178.671 176.117 0.003 0.000 1.117 157 I CA 0.717 62.010 61.300 -0.012 0.000 1.404 157 I CB -0.823 37.171 38.000 -0.010 0.000 1.071 157 I HN 0.166 nan 8.210 nan 0.000 0.419 158 L N 1.229 122.446 121.223 -0.009 0.000 2.056 158 L HA -0.106 4.234 4.340 0.000 0.000 0.207 158 L C 2.642 179.565 176.870 0.088 0.000 1.078 158 L CA 1.713 56.572 54.840 0.032 0.000 0.749 158 L CB -0.630 41.426 42.059 -0.006 0.000 0.901 158 L HN 0.062 nan 8.230 nan 0.000 0.433 159 R N -0.331 120.173 120.500 0.007 0.000 2.115 159 R HA -0.104 4.236 4.340 0.000 0.000 0.230 159 R C 2.258 178.622 176.300 0.107 0.000 1.111 159 R CA 1.299 57.452 56.100 0.088 0.000 0.976 159 R CB -0.524 29.752 30.300 -0.041 0.000 0.870 159 R HN 0.640 nan 8.270 nan 0.000 0.445 160 E N 1.338 121.568 120.200 0.051 0.000 2.072 160 E HA -0.125 4.225 4.350 0.000 0.000 0.190 160 E C 1.833 178.463 176.600 0.050 0.000 0.982 160 E CA 1.119 57.543 56.400 0.041 0.000 0.803 160 E CB -0.634 29.078 29.700 0.019 0.000 0.755 160 E HN 0.208 nan 8.360 nan 0.000 0.453 161 L N 0.466 121.723 121.223 0.057 0.000 2.042 161 L HA -0.057 4.283 4.340 0.000 0.000 0.210 161 L C 2.462 179.368 176.870 0.060 0.000 1.076 161 L CA 2.776 57.648 54.840 0.053 0.000 0.749 161 L CB -0.242 41.850 42.059 0.056 0.000 0.893 161 L HN 0.321 nan 8.230 nan 0.000 0.432 162 K N -0.925 119.535 120.400 0.100 0.000 2.211 162 K HA -0.159 4.161 4.320 0.000 0.000 0.203 162 K C 1.600 178.225 176.600 0.041 0.000 1.050 162 K CA 1.269 57.600 56.287 0.074 0.000 0.945 162 K CB -0.059 32.508 32.500 0.111 0.000 0.732 162 K HN 0.387 nan 8.250 nan 0.000 0.451 163 D N 0.271 120.706 120.400 0.059 0.000 2.178 163 D HA -0.133 4.507 4.640 0.000 0.000 0.201 163 D C 1.567 177.878 176.300 0.018 0.000 0.980 163 D CA 1.174 55.196 54.000 0.037 0.000 0.842 163 D CB 0.048 40.873 40.800 0.041 0.000 0.948 163 D HN 0.331 nan 8.370 nan 0.000 0.472 164 A N 0.467 123.299 122.820 0.019 0.000 1.975 164 A HA -0.057 4.263 4.320 0.000 0.000 0.215 164 A C 2.311 179.896 177.584 0.002 0.000 1.170 164 A CA 1.507 53.550 52.037 0.010 0.000 0.656 164 A CB -0.183 18.825 19.000 0.012 0.000 0.821 164 A HN 0.282 nan 8.150 nan 0.000 0.449 165 S N -1.562 114.139 115.700 0.001 0.000 2.421 165 S HA 0.028 4.499 4.470 0.000 0.000 0.224 165 S C 0.736 175.324 174.600 -0.020 0.000 1.035 165 S CA 0.354 58.549 58.200 -0.009 0.000 0.953 165 S CB -0.735 62.460 63.200 -0.008 0.000 0.810 165 S HN 0.430 nan 8.310 nan 0.000 0.497 166 C N 3.222 122.507 119.300 -0.025 0.000 2.330 166 C HA 0.592 5.052 4.460 0.000 0.000 0.344 166 C C 0.748 175.719 174.990 -0.032 0.000 1.273 166 C CA -1.139 57.856 59.018 -0.039 0.000 1.879 166 C CB 0.168 27.872 27.740 -0.061 0.000 2.376 166 C HN 0.481 nan 8.230 nan 0.000 0.534 167 R N 2.468 122.946 120.500 -0.037 0.000 2.594 167 R HA 0.181 4.521 4.340 0.000 0.000 0.272 167 R C 0.742 177.018 176.300 -0.039 0.000 1.074 167 R CA -0.040 56.038 56.100 -0.036 0.000 1.105 167 R CB 0.530 30.805 30.300 -0.041 0.000 1.008 167 R HN 0.814 nan 8.270 nan 0.000 0.472 171 T N -0.183 114.293 114.554 -0.131 0.000 2.746 171 T HA -0.117 4.233 4.350 0.000 0.000 0.267 171 T C 1.736 176.354 174.700 -0.137 0.000 1.039 171 T CA 2.006 64.029 62.100 -0.128 0.000 1.142 171 T CB -0.291 68.529 68.868 -0.079 0.000 0.866 171 T HN 0.173 nan 8.240 nan 0.000 0.444 172 V N 1.495 121.340 119.914 -0.116 0.000 2.407 172 V HA -0.094 4.026 4.120 0.000 0.000 0.248 172 V C 2.421 178.441 176.094 -0.124 0.000 1.055 172 V CA 1.353 63.593 62.300 -0.100 0.000 1.049 172 V CB -0.639 31.135 31.823 -0.081 0.000 0.662 172 V HN 0.468 nan 8.190 nan 0.000 0.455 173 L N -0.593 120.524 121.223 -0.176 0.000 2.191 173 L HA -0.157 4.183 4.340 0.000 0.000 0.212 173 L C 2.396 179.102 176.870 -0.274 0.000 1.103 173 L CA 1.473 56.188 54.840 -0.208 0.000 0.769 173 L CB -0.478 41.427 42.059 -0.257 0.000 0.908 173 L HN 0.326 nan 8.230 nan 0.000 0.438 174 K N -0.886 119.308 120.400 -0.344 0.000 2.314 174 K HA -0.007 4.313 4.320 0.000 0.000 0.198 174 K C 1.883 178.437 176.600 -0.076 0.000 1.045 174 K CA 1.370 57.498 56.287 -0.265 0.000 0.988 174 K CB 0.178 32.503 32.500 -0.290 0.000 0.783 174 K HN 0.366 nan 8.250 nan 0.000 0.484 175 T N -2.229 112.277 114.554 -0.080 0.000 2.990 175 T HA 0.125 4.475 4.350 0.000 0.000 0.250 175 T C 0.796 175.474 174.700 -0.035 0.000 1.041 175 T CA -0.388 61.684 62.100 -0.046 0.000 1.010 175 T CB 0.071 68.908 68.868 -0.052 0.000 1.003 175 T HN -0.070 nan 8.240 nan 0.000 0.499 176 V N 2.533 122.423 119.914 -0.041 0.000 3.185 176 V HA 0.200 4.320 4.120 0.000 0.000 0.305 176 V C 0.202 176.282 176.094 -0.023 0.000 1.090 176 V CA -0.677 61.600 62.300 -0.037 0.000 1.107 176 V CB 0.903 32.698 31.823 -0.047 0.000 1.061 176 V HN 0.520 nan 8.190 nan 0.000 0.480 177 D N 3.761 124.142 120.400 -0.031 0.000 2.451 177 D HA -0.031 4.609 4.640 0.000 0.000 0.254 177 D C 0.752 177.038 176.300 -0.023 0.000 1.204 177 D CA 0.125 54.109 54.000 -0.028 0.000 0.896 177 D CB 1.198 41.975 40.800 -0.039 0.000 1.136 177 D HN 0.633 nan 8.370 nan 0.000 0.499 178 Q N 2.866 122.661 119.800 -0.008 0.000 2.369 178 Q HA -0.083 4.257 4.340 0.000 0.000 0.206 178 Q C 0.797 176.783 176.000 -0.024 0.000 0.963 178 Q CA 0.733 56.537 55.803 0.002 0.000 0.894 178 Q CB 0.261 29.010 28.738 0.019 0.000 0.965 178 Q HN 0.588 nan 8.270 nan 0.000 0.475 179 D N 0.189 120.570 120.400 -0.032 0.000 2.249 179 D HA -0.062 4.578 4.640 0.000 0.000 0.205 179 D C 1.851 178.117 176.300 -0.057 0.000 0.962 179 D CA 0.181 54.155 54.000 -0.042 0.000 0.860 179 D CB 0.177 40.955 40.800 -0.037 0.000 0.955 179 D HN 0.118 nan 8.370 nan 0.000 0.505 180 L N 0.638 121.825 121.223 -0.059 0.000 2.027 180 L HA -0.068 4.272 4.340 0.000 0.000 0.206 180 L C 2.017 178.832 176.870 -0.091 0.000 1.074 180 L CA 1.232 56.026 54.840 -0.076 0.000 0.745 180 L CB -0.649 41.365 42.059 -0.076 0.000 0.898 180 L HN -0.013 nan 8.230 nan 0.000 0.433 181 L N -0.222 120.954 121.223 -0.078 0.000 2.046 181 L HA -0.166 4.174 4.340 0.000 0.000 0.208 181 L C 2.629 179.420 176.870 -0.132 0.000 1.077 181 L CA 1.733 56.518 54.840 -0.093 0.000 0.747 181 L CB -0.707 41.329 42.059 -0.037 0.000 0.896 181 L HN 0.257 nan 8.230 nan 0.000 0.432 182 R N -0.713 119.724 120.500 -0.104 0.000 2.115 182 R HA -0.011 4.329 4.340 0.000 0.000 0.230 182 R C 2.162 178.381 176.300 -0.134 0.000 1.111 182 R CA 1.024 57.053 56.100 -0.119 0.000 0.976 182 R CB -0.470 29.783 30.300 -0.080 0.000 0.870 182 R HN 0.512 nan 8.270 nan 0.000 0.445 183 A N 1.089 123.840 122.820 -0.115 0.000 1.970 183 A HA 0.038 4.358 4.320 0.000 0.000 0.216 183 A C 2.295 179.798 177.584 -0.134 0.000 1.170 183 A CA 1.234 53.209 52.037 -0.104 0.000 0.645 183 A CB -0.329 18.620 19.000 -0.084 0.000 0.816 183 A HN 0.338 nan 8.150 nan 0.000 0.447 184 A N 0.396 123.116 122.820 -0.168 0.000 2.015 184 A HA 0.023 4.343 4.320 0.000 0.000 0.219 184 A C 1.857 179.256 177.584 -0.308 0.000 1.163 184 A CA 1.407 53.324 52.037 -0.200 0.000 0.646 184 A CB -0.610 18.273 19.000 -0.194 0.000 0.806 184 A HN 1.010 nan 8.150 nan 0.000 0.448 185 I N -5.012 115.292 120.570 -0.443 0.000 4.025 185 I HA 0.497 4.667 4.170 0.000 0.000 0.336 185 I C 1.560 177.396 176.117 -0.469 0.000 1.390 185 I CA 0.538 61.324 61.300 -0.858 0.000 1.099 185 I CB 0.209 37.335 38.000 -1.457 0.000 1.049 185 I HN 0.062 nan 8.210 nan 0.000 0.394 186 A N 1.657 124.345 122.820 -0.221 0.000 2.172 186 A HA 0.221 4.541 4.320 0.000 0.000 0.216 186 A C 1.606 179.200 177.584 0.016 0.000 1.154 186 A CA 0.702 52.690 52.037 -0.082 0.000 0.701 186 A CB -1.247 17.717 19.000 -0.059 0.000 0.789 186 A HN 0.580 nan 8.150 nan 0.000 0.465 187 G N -1.553 107.281 108.800 0.056 0.000 2.391 187 G HA2 0.325 4.285 3.960 0.000 0.000 0.234 187 G HA3 0.325 4.285 3.960 0.000 0.000 0.234 187 G C 0.834 175.865 174.900 0.218 0.000 1.284 187 G CA 0.439 45.645 45.100 0.177 0.000 0.873 187 G HN 0.652 nan 8.290 nan 0.000 0.549 188 E N 1.077 121.402 120.200 0.208 0.000 2.267 188 E HA -0.129 4.221 4.350 0.000 0.000 0.197 188 E C 1.797 178.480 176.600 0.139 0.000 0.998 188 E CA 1.561 58.048 56.400 0.145 0.000 0.830 188 E CB -0.182 29.571 29.700 0.089 0.000 0.751 188 E HN 0.475 nan 8.360 nan 0.000 0.491 189 K N -1.863 118.649 120.400 0.188 0.000 2.447 189 K HA 0.236 4.556 4.320 0.000 0.000 0.205 189 K C 1.252 177.939 176.600 0.144 0.000 1.059 189 K CA -0.185 56.172 56.287 0.116 0.000 1.065 189 K CB 0.072 32.589 32.500 0.027 0.000 0.885 189 K HN 0.387 nan 8.250 nan 0.000 0.545 190 F N 2.632 122.661 119.950 0.133 0.000 2.069 190 F HA -0.268 4.259 4.527 0.000 0.000 0.298 190 F C 2.073 177.989 175.800 0.192 0.000 1.113 190 F CA 2.076 60.196 58.000 0.199 0.000 1.214 190 F CB -0.138 38.952 39.000 0.150 0.000 0.978 190 F HN 0.055 nan 8.300 nan 0.000 0.474 191 A N -0.109 122.870 122.820 0.265 0.000 1.940 191 A HA -0.285 4.035 4.320 0.000 0.000 0.219 191 A C 2.253 179.955 177.584 0.197 0.000 1.176 191 A CA 1.947 54.181 52.037 0.329 0.000 0.631 191 A CB -1.138 18.163 19.000 0.500 0.000 0.814 191 A HN 0.661 nan 8.150 nan 0.000 0.446 192 E N -0.270 119.998 120.200 0.113 0.000 2.106 192 E HA -0.135 4.215 4.350 0.000 0.000 0.192 192 E C 1.802 178.411 176.600 0.014 0.000 0.984 192 E CA 1.155 57.596 56.400 0.067 0.000 0.806 192 E CB -0.168 29.557 29.700 0.042 0.000 0.750 192 E HN 0.643 nan 8.360 nan 0.000 0.458 193 L N -0.340 120.841 121.223 -0.069 0.000 2.307 193 L HA 0.038 4.378 4.340 0.000 0.000 0.211 193 L C 2.178 178.983 176.870 -0.109 0.000 1.099 193 L CA 0.162 54.956 54.840 -0.077 0.000 0.816 193 L CB -0.213 41.616 42.059 -0.384 0.000 0.952 193 L HN 0.171 nan 8.230 nan 0.000 0.455 194 F N -0.076 119.639 119.950 -0.392 0.000 2.104 194 F HA -0.103 4.424 4.527 0.000 0.000 0.288 194 F C 2.383 177.943 175.800 -0.400 0.000 1.107 194 F CA 1.148 58.813 58.000 -0.558 0.000 1.208 194 F CB -0.448 37.743 39.000 -1.349 0.000 1.033 194 F HN -0.143 nan 8.300 nan 0.000 0.478 195 Y N 0.878 121.018 120.300 -0.266 0.000 2.114 195 Y HA -0.129 4.421 4.550 0.000 0.000 0.282 195 Y C -0.421 175.326 175.900 -0.255 0.000 1.165 195 Y CA 1.672 59.617 58.100 -0.258 0.000 1.148 195 Y CB -2.627 35.844 38.460 0.018 0.000 0.972 195 Y HN 0.147 nan 8.280 nan 0.000 0.504 196 P HA -0.083 nan 4.420 nan 0.000 0.225 196 P C 0.760 177.997 177.300 -0.106 0.000 1.148 196 P CA 1.497 64.577 63.100 -0.034 0.000 0.779 196 P CB 0.147 31.850 31.700 0.005 0.000 0.780 197 N N -2.207 116.352 118.700 -0.237 0.000 2.294 197 N HA 0.010 4.750 4.740 0.000 0.000 0.186 197 N C 0.143 175.439 175.510 -0.357 0.000 1.107 197 N CA -0.024 52.860 53.050 -0.278 0.000 0.884 197 N CB -0.132 38.144 38.487 -0.352 0.000 1.030 197 N HN 0.118 nan 8.380 nan 0.000 0.482 198 C N 2.328 121.300 119.300 -0.547 0.000 2.632 198 C HA 0.187 4.647 4.460 0.000 0.000 0.415 198 C C 1.375 176.233 174.990 -0.220 0.000 1.332 198 C CA -0.038 58.665 59.018 -0.525 0.000 1.874 198 C CB -0.396 26.836 27.740 -0.848 0.000 2.596 198 C HN 0.307 nan 8.230 nan 0.000 0.590 199 K N 2.588 122.908 120.400 -0.133 0.000 2.358 199 K HA 0.159 4.479 4.320 0.000 0.000 0.200 199 K C -0.136 176.453 176.600 -0.018 0.000 1.030 199 K CA 0.023 56.275 56.287 -0.059 0.000 1.097 199 K CB 0.293 32.767 32.500 -0.043 0.000 0.862 199 K HN 0.649 nan 8.250 nan 0.000 0.534 200 D N 1.488 121.887 120.400 -0.002 0.000 2.446 200 D HA 0.060 4.700 4.640 0.000 0.000 0.251 200 D C -0.186 176.161 176.300 0.079 0.000 1.137 200 D CA -0.158 53.867 54.000 0.042 0.000 0.890 200 D CB 1.071 41.906 40.800 0.057 0.000 1.071 200 D HN -0.070 nan 8.370 nan 0.000 0.528 201 D N 2.528 122.969 120.400 0.068 0.000 2.144 201 D HA -0.140 4.500 4.640 0.000 0.000 0.199 201 D C 1.882 178.256 176.300 0.122 0.000 0.984 201 D CA 0.902 54.956 54.000 0.090 0.000 0.834 201 D CB 0.080 40.916 40.800 0.059 0.000 0.955 201 D HN 0.546 nan 8.370 nan 0.000 0.465 202 A N 0.747 123.629 122.820 0.104 0.000 1.940 202 A HA -0.151 4.169 4.320 0.000 0.000 0.219 202 A C 2.354 180.036 177.584 0.163 0.000 1.176 202 A CA 0.933 53.037 52.037 0.112 0.000 0.631 202 A CB -0.610 18.435 19.000 0.074 0.000 0.814 202 A HN 0.204 nan 8.150 nan 0.000 0.446 203 I N -0.770 119.906 120.570 0.177 0.000 2.333 203 I HA -0.176 3.994 4.170 0.000 0.000 0.246 203 I C 2.967 179.297 176.117 0.354 0.000 1.106 203 I CA 0.843 62.284 61.300 0.236 0.000 1.411 203 I CB -0.360 37.774 38.000 0.224 0.000 1.082 203 I HN 0.352 nan 8.210 nan 0.000 0.420 204 A N 1.159 124.215 122.820 0.393 0.000 1.877 204 A HA -0.215 4.105 4.320 0.000 0.000 0.216 204 A C 2.069 179.905 177.584 0.419 0.000 1.186 204 A CA 1.850 54.241 52.037 0.590 0.000 0.620 204 A CB -0.678 18.639 19.000 0.528 0.000 0.822 204 A HN 0.398 nan 8.150 nan 0.000 0.443 205 N N -1.456 117.398 118.700 0.257 0.000 2.120 205 N HA -0.176 4.564 4.740 0.000 0.000 0.188 205 N C 1.617 177.218 175.510 0.152 0.000 1.024 205 N CA 1.713 54.857 53.050 0.157 0.000 0.852 205 N CB -0.597 37.958 38.487 0.114 0.000 1.003 205 N HN 0.658 nan 8.380 nan 0.000 0.424 206 Y N 1.736 122.103 120.300 0.111 0.000 2.181 206 Y HA -0.070 4.480 4.550 0.000 0.000 0.288 206 Y C 2.258 178.212 175.900 0.091 0.000 1.146 206 Y CA 1.274 59.422 58.100 0.080 0.000 1.164 206 Y CB -0.347 38.151 38.460 0.063 0.000 0.982 206 Y HN -0.017 nan 8.280 nan 0.000 0.515 207 L N -0.390 120.971 121.223 0.229 0.000 2.056 207 L HA -0.218 4.122 4.340 0.000 0.000 0.207 207 L C 2.561 179.495 176.870 0.106 0.000 1.078 207 L CA 1.471 56.414 54.840 0.172 0.000 0.749 207 L CB -0.492 41.737 42.059 0.284 0.000 0.901 207 L HN 0.164 nan 8.230 nan 0.000 0.433 208 R N -0.056 120.538 120.500 0.157 0.000 2.096 208 R HA -0.129 4.211 4.340 0.000 0.000 0.235 208 R C 2.412 178.687 176.300 -0.042 0.000 1.127 208 R CA 1.582 57.716 56.100 0.058 0.000 0.968 208 R CB -0.464 29.817 30.300 -0.032 0.000 0.861 208 R HN 0.437 nan 8.270 nan 0.000 0.440 209 S N 0.493 116.126 115.700 -0.113 0.000 2.547 209 S HA -0.016 4.454 4.470 0.000 0.000 0.235 209 S C 1.095 175.567 174.600 -0.212 0.000 0.980 209 S CA 0.269 58.366 58.200 -0.171 0.000 0.941 209 S CB -0.320 62.745 63.200 -0.225 0.000 0.763 209 S HN 0.096 nan 8.310 nan 0.000 0.532 210 L N 0.000 121.094 121.223 -0.215 0.000 2.949 210 L HA 0.000 4.340 4.340 0.000 0.000 0.249 210 L CA 0.000 54.732 54.840 -0.180 0.000 0.813 210 L CB 0.000 41.964 42.059 -0.158 0.000 0.961 210 L HN 0.000 nan 8.230 nan 0.000 0.502