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 3bv7_1_A DATA FIRST_RESID 2 DATA SEQUENCE DLSAASHRIP LSDGNSIPII GLGTYSEPKS TPKGACATSV KVAIDTGYRH DATA SEQUENCE IDGAYIYQNE HEVGEAIREK IAEGKVRRED IFYCGKLWAT NHVPEMVRPT DATA SEQUENCE LERTLRVLQL DYVDLYIIEV PMAFKPGDEI YPRDENGKWL YHKSNLCATW DATA SEQUENCE EAMEACKDAG LVKSLGVSNF NRRQLELILN KPGLKHKPVS NQVECHPYFT DATA SEQUENCE QPKLLKFCQQ HDIVITAYSP LGTSRNPIWV NVSSPPLLKD ALLNSLGKRY DATA SEQUENCE NKTAAQIVLR FNIQRGVVVI PKSFNLERIK ENFQIFDFSL TEEEMKDIEA DATA SEQUENCE LNKNVRFVEL LMWRDHPEYP FHDEY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.278 176.300 -0.036 0.000 2.045 2 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 2 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 3 L N 2.046 123.254 121.223 -0.025 0.000 2.309 3 L HA 0.592 4.929 4.340 -0.006 0.000 0.282 3 L C 0.480 177.260 176.870 -0.150 0.000 1.036 3 L CA -0.497 54.313 54.840 -0.051 0.000 0.806 3 L CB 1.726 43.839 42.059 0.089 0.000 1.220 3 L HN 0.489 nan 8.230 nan 0.000 0.429 4 S N 1.136 116.617 115.700 -0.365 0.000 2.599 4 S HA 0.667 5.134 4.470 -0.006 0.000 0.287 4 S C 0.619 174.753 174.600 -0.777 0.000 1.105 4 S CA -0.165 57.787 58.200 -0.414 0.000 0.899 4 S CB 1.853 64.947 63.200 -0.176 0.000 1.100 4 S HN 0.658 nan 8.310 nan 0.000 0.482 5 A N 1.384 123.874 122.820 -0.551 0.000 1.940 5 A HA 0.166 4.482 4.320 -0.006 0.000 0.219 5 A C 2.151 179.757 177.584 0.037 0.000 1.176 5 A CA 1.977 53.823 52.037 -0.318 0.000 0.631 5 A CB -1.425 17.620 19.000 0.076 0.000 0.814 5 A HN 1.507 nan 8.150 nan 0.000 0.446 6 A N -1.876 120.921 122.820 -0.038 0.000 2.132 6 A HA 0.370 4.687 4.320 -0.006 0.000 0.213 6 A C 1.226 178.730 177.584 -0.134 0.000 1.154 6 A CA 1.136 53.157 52.037 -0.026 0.000 0.753 6 A CB -0.126 18.865 19.000 -0.015 0.000 0.826 6 A HN 0.686 nan 8.150 nan 0.000 0.469 7 S N 0.555 116.138 115.700 -0.196 0.000 2.620 7 S HA 0.433 4.899 4.470 -0.006 0.000 0.244 7 S C -0.452 174.001 174.600 -0.245 0.000 1.192 7 S CA -0.571 57.490 58.200 -0.231 0.000 1.148 7 S CB 0.024 63.142 63.200 -0.136 0.000 1.106 7 S HN 0.570 nan 8.310 nan 0.000 0.474 8 H N 2.639 121.585 119.070 -0.207 0.000 3.038 8 H HA 0.396 4.949 4.556 -0.006 0.000 0.238 8 H C -0.354 174.922 175.328 -0.086 0.000 1.246 8 H CA -0.716 55.208 56.048 -0.207 0.000 0.966 8 H CB -0.238 29.297 29.762 -0.378 0.000 2.394 8 H HN 0.375 nan 8.280 nan 0.000 0.633 9 R N 1.826 122.261 120.500 -0.109 0.000 2.410 9 R HA 0.530 4.866 4.340 -0.006 0.000 0.288 9 R C 0.313 176.589 176.300 -0.039 0.000 1.051 9 R CA -0.498 55.560 56.100 -0.069 0.000 1.021 9 R CB 1.642 31.887 30.300 -0.092 0.000 1.032 9 R HN 0.382 nan 8.270 nan 0.000 0.481 10 I N -0.742 119.805 120.570 -0.039 0.000 2.646 10 I HA 0.580 4.746 4.170 -0.006 0.000 0.299 10 I C -2.482 173.615 176.117 -0.034 0.000 1.036 10 I CA -3.277 58.005 61.300 -0.031 0.000 1.074 10 I CB 2.230 40.217 38.000 -0.022 0.000 1.258 10 I HN 0.357 nan 8.210 nan 0.000 0.430 11 P HA 0.290 nan 4.420 nan 0.000 0.271 11 P C -0.932 176.367 177.300 -0.002 0.000 1.216 11 P CA -0.045 63.049 63.100 -0.009 0.000 0.776 11 P CB 1.161 32.856 31.700 -0.009 0.000 0.881 12 L N 1.767 123.000 121.223 0.017 0.000 2.344 12 L HA 0.244 4.581 4.340 -0.006 0.000 0.272 12 L C 1.969 178.860 176.870 0.035 0.000 1.035 12 L CA -0.431 54.429 54.840 0.034 0.000 0.807 12 L CB 1.189 43.288 42.059 0.066 0.000 1.237 12 L HN 0.379 nan 8.230 nan 0.000 0.442 13 S N -0.978 114.746 115.700 0.039 0.000 2.469 13 S HA -0.149 4.317 4.470 -0.006 0.000 0.238 13 S C 0.953 175.582 174.600 0.048 0.000 0.998 13 S CA 1.016 59.238 58.200 0.037 0.000 0.957 13 S CB -0.387 62.836 63.200 0.039 0.000 0.764 13 S HN 0.823 nan 8.310 nan 0.000 0.514 14 D N -0.108 120.328 120.400 0.060 0.000 2.328 14 D HA 0.291 4.927 4.640 -0.006 0.000 0.221 14 D C 1.397 177.723 176.300 0.044 0.000 1.072 14 D CA 0.532 54.571 54.000 0.065 0.000 0.850 14 D CB -0.442 40.401 40.800 0.072 0.000 0.922 14 D HN 0.566 nan 8.370 nan 0.000 0.516 15 G N -0.023 108.799 108.800 0.036 0.000 2.213 15 G HA2 -0.299 3.658 3.960 -0.006 0.000 0.236 15 G HA3 -0.299 3.658 3.960 -0.006 0.000 0.236 15 G C 0.353 175.269 174.900 0.028 0.000 0.991 15 G CA 0.061 45.176 45.100 0.025 0.000 0.629 15 G HN 0.578 nan 8.290 nan 0.000 0.517 16 N N 0.978 119.704 118.700 0.043 0.000 2.366 16 N HA 0.697 5.434 4.740 -0.006 0.000 0.277 16 N C 0.475 176.025 175.510 0.066 0.000 1.275 16 N CA 0.597 53.687 53.050 0.065 0.000 0.964 16 N CB 1.246 39.791 38.487 0.097 0.000 1.167 16 N HN 0.935 nan 8.380 nan 0.000 0.568 17 S N -0.654 115.100 115.700 0.090 0.000 2.618 17 S HA 0.657 5.124 4.470 -0.006 0.000 0.277 17 S C -0.879 173.701 174.600 -0.034 0.000 1.138 17 S CA -0.904 57.312 58.200 0.026 0.000 0.844 17 S CB 1.095 64.294 63.200 -0.001 0.000 1.127 17 S HN 0.548 nan 8.310 nan 0.000 0.474 18 I N 1.080 121.524 120.570 -0.212 0.000 2.569 18 I HA 0.527 4.693 4.170 -0.006 0.000 0.290 18 I C -2.985 172.920 176.117 -0.352 0.000 1.088 18 I CA -2.736 58.183 61.300 -0.636 0.000 1.047 18 I CB 2.541 40.077 38.000 -0.774 0.000 1.237 18 I HN 0.438 nan 8.210 nan 0.000 0.421 19 P HA 0.152 nan 4.420 nan 0.000 0.267 19 P C 0.512 177.941 177.300 0.216 0.000 1.205 19 P CA 0.234 63.376 63.100 0.071 0.000 0.765 19 P CB 0.723 32.541 31.700 0.198 0.000 0.828 20 I N 3.437 124.182 120.570 0.292 0.000 3.001 20 I HA 0.023 4.190 4.170 -0.006 0.000 0.268 20 I C 0.745 176.957 176.117 0.159 0.000 1.267 20 I CA 0.531 61.935 61.300 0.175 0.000 1.472 20 I CB 0.115 38.194 38.000 0.132 0.000 1.089 20 I HN 0.282 nan 8.210 nan 0.000 0.468 21 I N -0.064 120.627 120.570 0.202 0.000 2.569 21 I HA 0.631 4.798 4.170 -0.006 0.000 0.296 21 I C -0.089 176.156 176.117 0.213 0.000 1.028 21 I CA -0.503 60.868 61.300 0.119 0.000 1.082 21 I CB 1.568 39.551 38.000 -0.029 0.000 1.264 21 I HN -0.069 nan 8.210 nan 0.000 0.429 22 G N 6.048 114.888 108.800 0.068 0.000 2.642 22 G HA2 0.532 4.489 3.960 -0.006 0.000 0.293 22 G HA3 0.532 4.489 3.960 -0.006 0.000 0.293 22 G C -2.048 172.969 174.900 0.195 0.000 1.341 22 G CA -0.763 44.297 45.100 -0.067 0.000 0.916 22 G HN 0.568 nan 8.290 nan 0.000 0.474 23 L N 1.750 123.077 121.223 0.174 0.000 2.260 23 L HA 0.671 5.008 4.340 -0.006 0.000 0.289 23 L C 0.887 177.802 176.870 0.075 0.000 1.057 23 L CA -0.204 54.663 54.840 0.045 0.000 0.811 23 L CB 0.644 42.579 42.059 -0.206 0.000 1.184 23 L HN 0.621 nan 8.230 nan 0.000 0.429 24 G N 2.264 111.116 108.800 0.087 0.000 2.483 24 G HA2 0.404 4.361 3.960 -0.006 0.000 0.248 24 G HA3 0.404 4.361 3.960 -0.006 0.000 0.248 24 G C 0.396 175.374 174.900 0.130 0.000 1.248 24 G CA 0.292 45.454 45.100 0.104 0.000 0.838 24 G HN 0.806 nan 8.290 nan 0.000 0.566 25 T N -1.378 113.288 114.554 0.187 0.000 3.275 25 T HA 0.150 4.496 4.350 -0.006 0.000 0.298 25 T C 0.089 174.817 174.700 0.046 0.000 0.988 25 T CA -0.502 61.742 62.100 0.240 0.000 0.936 25 T CB -0.477 68.618 68.868 0.378 0.000 1.159 25 T HN 0.467 nan 8.240 nan 0.000 0.519 26 Y N 2.428 122.492 120.300 -0.393 0.000 2.610 26 Y HA 0.503 5.049 4.550 -0.006 0.000 0.332 26 Y C -0.030 175.575 175.900 -0.493 0.000 1.201 26 Y CA -0.035 57.590 58.100 -0.792 0.000 1.465 26 Y CB 0.514 38.386 38.460 -0.981 0.000 1.283 26 Y HN 0.269 nan 8.280 nan 0.000 0.563 27 S N 4.782 119.732 115.700 -1.250 0.000 2.543 27 S HA 0.174 4.641 4.470 -0.006 0.000 0.271 27 S C -1.426 172.602 174.600 -0.952 0.000 1.148 27 S CA -0.962 56.590 58.200 -1.080 0.000 0.914 27 S CB 0.665 63.503 63.200 -0.603 0.000 1.096 27 S HN 0.836 nan 8.310 nan 0.000 0.471 28 E N 5.341 125.114 120.200 -0.712 0.000 2.491 28 E HA 0.114 4.461 4.350 -0.006 0.000 0.250 28 E C -1.804 174.722 176.600 -0.123 0.000 1.061 28 E CA -1.013 55.225 56.400 -0.270 0.000 0.942 28 E CB 0.605 30.274 29.700 -0.051 0.000 0.957 28 E HN 0.250 nan 8.360 nan 0.000 0.480 29 P HA -0.230 nan 4.420 nan 0.000 0.214 29 P C 0.910 178.221 177.300 0.019 0.000 1.163 29 P CA 1.355 64.458 63.100 0.005 0.000 0.889 29 P CB 0.134 31.868 31.700 0.056 0.000 0.790 30 K N 0.167 120.590 120.400 0.037 0.000 2.281 30 K HA -0.091 4.226 4.320 -0.006 0.000 0.203 30 K C 1.558 178.169 176.600 0.019 0.000 1.046 30 K CA 1.824 58.132 56.287 0.035 0.000 0.938 30 K CB -0.845 31.683 32.500 0.046 0.000 0.737 30 K HN 0.207 nan 8.250 nan 0.000 0.458 31 S N -2.093 113.611 115.700 0.006 0.000 2.578 31 S HA 0.199 4.665 4.470 -0.006 0.000 0.231 31 S C -0.126 174.472 174.600 -0.003 0.000 0.994 31 S CA -0.691 57.509 58.200 0.000 0.000 0.956 31 S CB 0.325 63.522 63.200 -0.005 0.000 0.870 31 S HN -0.002 nan 8.310 nan 0.000 0.494 32 T N 5.325 119.878 114.554 -0.000 0.000 2.792 32 T HA 0.537 4.883 4.350 -0.006 0.000 0.280 32 T C -2.844 171.874 174.700 0.031 0.000 0.990 32 T CA -1.289 60.824 62.100 0.021 0.000 0.960 32 T CB 1.613 70.495 68.868 0.023 0.000 0.939 32 T HN 0.191 nan 8.240 nan 0.000 0.439 33 P HA 0.219 nan 4.420 nan 0.000 0.268 33 P C -0.455 176.850 177.300 0.008 0.000 1.205 33 P CA -0.649 62.461 63.100 0.016 0.000 0.771 33 P CB 0.580 32.286 31.700 0.009 0.000 0.858 34 K N 1.527 121.932 120.400 0.009 0.000 2.489 34 K HA 0.261 4.578 4.320 -0.006 0.000 0.278 34 K C 1.643 178.227 176.600 -0.027 0.000 1.000 34 K CA 1.062 57.354 56.287 0.007 0.000 1.012 34 K CB -0.895 31.620 32.500 0.026 0.000 0.903 34 K HN 0.863 nan 8.250 nan 0.000 0.485 35 G N 0.904 109.669 108.800 -0.060 0.000 2.268 35 G HA2 -0.359 3.598 3.960 -0.006 0.000 0.240 35 G HA3 -0.359 3.598 3.960 -0.006 0.000 0.240 35 G C 1.177 175.970 174.900 -0.178 0.000 1.010 35 G CA 0.816 45.857 45.100 -0.099 0.000 0.618 35 G HN 0.659 nan 8.290 nan 0.000 0.516 36 A N -0.157 122.549 122.820 -0.190 0.000 1.902 36 A HA 0.062 4.379 4.320 -0.006 0.000 0.217 36 A C 2.724 179.857 177.584 -0.750 0.000 1.181 36 A CA 2.696 54.545 52.037 -0.313 0.000 0.623 36 A CB -1.176 17.747 19.000 -0.127 0.000 0.818 36 A HN 1.571 nan 8.150 nan 0.000 0.443 37 C N -0.767 118.076 119.300 -0.763 0.000 2.446 37 C HA 0.151 4.607 4.460 -0.006 0.000 0.277 37 C C 3.143 177.811 174.990 -0.536 0.000 1.275 37 C CA 1.172 59.616 59.018 -0.957 0.000 1.727 37 C CB -1.307 26.201 27.740 -0.386 0.000 2.010 37 C HN 0.673 nan 8.230 nan 0.000 0.486 38 A N -0.169 122.444 122.820 -0.344 0.000 1.902 38 A HA -0.121 4.195 4.320 -0.006 0.000 0.217 38 A C 2.308 179.760 177.584 -0.220 0.000 1.181 38 A CA 2.586 54.484 52.037 -0.232 0.000 0.623 38 A CB -1.333 17.569 19.000 -0.164 0.000 0.818 38 A HN 0.626 nan 8.150 nan 0.000 0.443 39 T N 0.073 114.482 114.554 -0.241 0.000 2.746 39 T HA -0.109 4.237 4.350 -0.006 0.000 0.267 39 T C 2.278 176.853 174.700 -0.208 0.000 1.039 39 T CA 1.719 63.705 62.100 -0.190 0.000 1.142 39 T CB -0.316 68.451 68.868 -0.169 0.000 0.866 39 T HN 0.497 nan 8.240 nan 0.000 0.444 40 S N 0.923 116.430 115.700 -0.322 0.000 2.368 40 S HA -0.087 4.380 4.470 -0.006 0.000 0.225 40 S C 2.334 176.802 174.600 -0.220 0.000 1.030 40 S CA 0.904 58.935 58.200 -0.281 0.000 0.999 40 S CB -0.515 62.418 63.200 -0.445 0.000 0.844 40 S HN 0.287 nan 8.310 nan 0.000 0.459 41 V N 2.054 121.836 119.914 -0.220 0.000 2.343 41 V HA -0.185 3.932 4.120 -0.006 0.000 0.247 41 V C 2.274 178.295 176.094 -0.122 0.000 1.051 41 V CA 1.569 63.781 62.300 -0.147 0.000 1.036 41 V CB -0.573 31.189 31.823 -0.101 0.000 0.654 41 V HN 0.426 nan 8.190 nan 0.000 0.451 42 K N -0.249 120.081 120.400 -0.116 0.000 2.057 42 K HA -0.133 4.184 4.320 -0.006 0.000 0.207 42 K C 2.121 178.675 176.600 -0.076 0.000 1.049 42 K CA 1.384 57.621 56.287 -0.082 0.000 0.931 42 K CB -0.430 32.024 32.500 -0.077 0.000 0.714 42 K HN 0.328 nan 8.250 nan 0.000 0.440 43 V N 1.527 121.385 119.914 -0.093 0.000 2.287 43 V HA -0.295 3.821 4.120 -0.006 0.000 0.248 43 V C 2.398 178.443 176.094 -0.083 0.000 1.053 43 V CA 2.089 64.345 62.300 -0.074 0.000 1.027 43 V CB -0.735 31.044 31.823 -0.072 0.000 0.646 43 V HN 0.380 nan 8.190 nan 0.000 0.447 44 A N -0.073 122.645 122.820 -0.170 0.000 1.892 44 A HA -0.238 4.079 4.320 -0.006 0.000 0.218 44 A C 2.180 179.731 177.584 -0.055 0.000 1.188 44 A CA 2.306 54.171 52.037 -0.288 0.000 0.631 44 A CB -0.622 18.000 19.000 -0.630 0.000 0.822 44 A HN 0.519 nan 8.150 nan 0.000 0.447 45 I N -0.404 120.140 120.570 -0.042 0.000 2.226 45 I HA -0.231 3.936 4.170 -0.006 0.000 0.245 45 I C 1.897 178.011 176.117 -0.006 0.000 1.100 45 I CA 1.515 62.822 61.300 0.011 0.000 1.374 45 I CB -0.539 37.467 38.000 0.009 0.000 1.057 45 I HN 0.243 nan 8.210 nan 0.000 0.413 46 D N 0.489 120.878 120.400 -0.019 0.000 2.149 46 D HA -0.151 4.486 4.640 -0.006 0.000 0.198 46 D C 2.174 178.462 176.300 -0.020 0.000 0.990 46 D CA 1.478 55.470 54.000 -0.013 0.000 0.839 46 D CB -0.261 40.532 40.800 -0.012 0.000 0.948 46 D HN 0.252 nan 8.370 nan 0.000 0.460 47 T N -1.430 113.100 114.554 -0.040 0.000 2.951 47 T HA 0.165 4.512 4.350 -0.006 0.000 0.268 47 T C 1.524 176.036 174.700 -0.313 0.000 1.073 47 T CA 1.349 63.398 62.100 -0.085 0.000 1.134 47 T CB 0.278 69.141 68.868 -0.009 0.000 0.884 47 T HN 0.357 nan 8.240 nan 0.000 0.479 48 G N -0.421 108.170 108.800 -0.348 0.000 2.273 48 G HA2 -0.127 3.829 3.960 -0.006 0.000 0.162 48 G HA3 -0.127 3.829 3.960 -0.006 0.000 0.162 48 G C -0.172 174.529 174.900 -0.332 0.000 1.006 48 G CA -0.794 44.084 45.100 -0.370 0.000 0.704 48 G HN 0.407 nan 8.290 nan 0.000 0.487 49 Y N 1.071 121.071 120.300 -0.501 0.000 2.497 49 Y HA 0.540 5.086 4.550 -0.005 0.000 0.334 49 Y C 1.663 177.617 175.900 0.090 0.000 1.199 49 Y CA -0.062 58.009 58.100 -0.049 0.000 1.425 49 Y CB 0.627 39.084 38.460 -0.006 0.000 1.291 49 Y HN -0.018 nan 8.280 nan 0.000 0.562 50 R N 0.914 121.638 120.500 0.373 0.000 2.549 50 R HA 0.090 4.426 4.340 -0.006 0.000 0.344 50 R C -0.682 175.854 176.300 0.393 0.000 0.979 50 R CA -0.096 56.178 56.100 0.290 0.000 1.140 50 R CB -0.029 30.383 30.300 0.187 0.000 1.377 50 R HN 0.808 nan 8.270 nan 0.000 0.541 51 H N -0.262 119.008 119.070 0.332 0.000 2.589 51 H HA 0.544 5.097 4.556 -0.006 0.000 0.351 51 H C -1.175 174.356 175.328 0.338 0.000 1.074 51 H CA -0.823 55.433 56.048 0.346 0.000 1.203 51 H CB 1.390 31.297 29.762 0.242 0.000 1.558 51 H HN -0.171 nan 8.280 nan 0.000 0.522 52 I N 3.855 124.770 120.570 0.575 0.000 2.533 52 I HA 0.123 4.290 4.170 -0.006 0.000 0.290 52 I C -0.821 175.519 176.117 0.371 0.000 1.056 52 I CA -0.378 61.143 61.300 0.369 0.000 1.057 52 I CB 2.119 40.334 38.000 0.358 0.000 1.240 52 I HN 0.634 nan 8.210 nan 0.000 0.423 53 D N 3.906 124.431 120.400 0.209 0.000 2.344 53 D HA 0.748 5.385 4.640 -0.006 0.000 0.239 53 D C -0.154 176.279 176.300 0.222 0.000 1.064 53 D CA -0.205 53.889 54.000 0.157 0.000 0.829 53 D CB 1.196 42.086 40.800 0.149 0.000 1.129 53 D HN 0.718 nan 8.370 nan 0.000 0.506 54 G N 1.466 110.333 108.800 0.113 0.000 2.827 54 G HA2 0.819 4.776 3.960 -0.006 0.000 0.296 54 G HA3 0.819 4.776 3.960 -0.006 0.000 0.296 54 G C -1.595 173.257 174.900 -0.080 0.000 1.362 54 G CA -0.565 44.688 45.100 0.255 0.000 0.809 54 G HN 0.766 nan 8.290 nan 0.000 0.522 55 A N -1.773 120.869 122.820 -0.296 0.000 2.555 55 A HA 0.537 4.854 4.320 -0.006 0.000 0.297 55 A C -0.162 177.286 177.584 -0.226 0.000 1.060 55 A CA -0.344 51.403 52.037 -0.483 0.000 0.710 55 A CB 0.624 18.848 19.000 -1.293 0.000 1.282 55 A HN 1.388 nan 8.150 nan 0.000 0.399 56 Y N 2.929 123.176 120.300 -0.087 0.000 2.151 56 Y HA -0.234 4.313 4.550 -0.006 0.000 0.284 56 Y C 1.859 177.739 175.900 -0.033 0.000 1.166 56 Y CA 2.860 60.958 58.100 -0.003 0.000 1.163 56 Y CB -0.070 38.423 38.460 0.056 0.000 0.974 56 Y HN 0.696 nan 8.280 nan 0.000 0.511 57 I N -2.889 117.626 120.570 -0.092 0.000 3.444 57 I HA -0.145 4.022 4.170 -0.006 0.000 0.287 57 I C 0.858 176.981 176.117 0.010 0.000 1.302 57 I CA 0.677 61.890 61.300 -0.145 0.000 1.368 57 I CB -0.697 37.110 38.000 -0.321 0.000 1.048 57 I HN 0.031 nan 8.210 nan 0.000 0.487 58 Y N 1.849 122.119 120.300 -0.051 0.000 2.561 58 Y HA 0.091 4.639 4.550 -0.005 0.000 0.291 58 Y C 1.437 177.315 175.900 -0.037 0.000 1.141 58 Y CA -0.384 57.726 58.100 0.017 0.000 1.303 58 Y CB -0.856 37.648 38.460 0.072 0.000 1.015 58 Y HN 0.454 nan 8.280 nan 0.000 0.547 59 Q N -0.456 119.349 119.800 0.007 0.000 2.424 59 Q HA -0.253 4.083 4.340 -0.006 0.000 0.234 59 Q C -0.091 175.930 176.000 0.034 0.000 0.748 59 Q CA 0.944 56.719 55.803 -0.046 0.000 1.286 59 Q CB -2.011 26.733 28.738 0.010 0.000 1.494 59 Q HN 0.660 nan 8.270 nan 0.000 0.683 60 N N -1.029 117.676 118.700 0.008 0.000 2.240 60 N HA 0.111 4.847 4.740 -0.006 0.000 0.240 60 N C 0.646 176.021 175.510 -0.225 0.000 1.277 60 N CA 0.168 53.124 53.050 -0.158 0.000 0.873 60 N CB 0.259 38.708 38.487 -0.062 0.000 1.222 60 N HN 0.256 nan 8.380 nan 0.000 0.507 61 E N 0.713 120.874 120.200 -0.064 0.000 2.153 61 E HA -0.262 4.085 4.350 -0.006 0.000 0.194 61 E C 1.253 177.802 176.600 -0.085 0.000 0.988 61 E CA 1.414 57.800 56.400 -0.023 0.000 0.811 61 E CB -0.131 29.621 29.700 0.087 0.000 0.746 61 E HN 0.778 nan 8.360 nan 0.000 0.466 62 H N -0.718 118.332 119.070 -0.033 0.000 2.387 62 H HA 0.004 4.556 4.556 -0.005 0.000 0.299 62 H C 1.726 177.018 175.328 -0.060 0.000 1.090 62 H CA 1.305 57.327 56.048 -0.044 0.000 1.332 62 H CB -0.229 29.517 29.762 -0.028 0.000 1.386 62 H HN 0.186 nan 8.280 nan 0.000 0.516 63 E N 0.867 120.660 120.200 -0.679 0.000 2.077 63 E HA -0.127 4.220 4.350 -0.006 0.000 0.193 63 E C 2.421 178.888 176.600 -0.220 0.000 0.989 63 E CA 1.298 57.467 56.400 -0.384 0.000 0.800 63 E CB -0.008 29.432 29.700 -0.435 0.000 0.746 63 E HN 0.385 nan 8.360 nan 0.000 0.452 64 V N 1.046 120.842 119.914 -0.197 0.000 2.332 64 V HA -0.226 3.891 4.120 -0.006 0.000 0.248 64 V C 2.408 178.399 176.094 -0.173 0.000 1.055 64 V CA 2.057 64.270 62.300 -0.145 0.000 1.038 64 V CB -1.027 30.727 31.823 -0.114 0.000 0.651 64 V HN 0.395 nan 8.190 nan 0.000 0.450 65 G N -0.731 107.954 108.800 -0.192 0.000 2.422 65 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.218 65 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.218 65 G C 1.435 176.271 174.900 -0.107 0.000 1.146 65 G CA 0.859 45.858 45.100 -0.168 0.000 0.769 65 G HN 0.569 nan 8.290 nan 0.000 0.547 66 E N 0.517 120.667 120.200 -0.084 0.000 2.058 66 E HA -0.113 4.234 4.350 -0.006 0.000 0.194 66 E C 2.924 179.483 176.600 -0.069 0.000 0.997 66 E CA 1.052 57.416 56.400 -0.060 0.000 0.801 66 E CB -0.214 29.458 29.700 -0.046 0.000 0.746 66 E HN 0.412 nan 8.360 nan 0.000 0.450 67 A N 0.961 123.729 122.820 -0.087 0.000 1.877 67 A HA -0.172 4.145 4.320 -0.006 0.000 0.216 67 A C 2.205 179.752 177.584 -0.062 0.000 1.186 67 A CA 1.193 53.182 52.037 -0.079 0.000 0.620 67 A CB -0.601 18.341 19.000 -0.096 0.000 0.822 67 A HN 0.145 nan 8.150 nan 0.000 0.443 68 I N -0.961 119.568 120.570 -0.068 0.000 2.179 68 I HA -0.258 3.909 4.170 -0.006 0.000 0.242 68 I C 2.787 178.873 176.117 -0.051 0.000 1.088 68 I CA 1.422 62.690 61.300 -0.053 0.000 1.357 68 I CB -0.347 37.609 38.000 -0.073 0.000 1.051 68 I HN 0.280 nan 8.210 nan 0.000 0.409 69 R N 0.470 120.932 120.500 -0.063 0.000 2.115 69 R HA -0.201 4.135 4.340 -0.006 0.000 0.230 69 R C 2.198 178.475 176.300 -0.038 0.000 1.111 69 R CA 1.482 57.551 56.100 -0.052 0.000 0.976 69 R CB -0.293 29.974 30.300 -0.055 0.000 0.870 69 R HN 0.445 nan 8.270 nan 0.000 0.445 70 E N 1.103 121.280 120.200 -0.038 0.000 2.077 70 E HA -0.179 4.168 4.350 -0.006 0.000 0.193 70 E C 1.499 178.084 176.600 -0.025 0.000 0.989 70 E CA 1.134 57.516 56.400 -0.031 0.000 0.800 70 E CB 0.225 29.904 29.700 -0.035 0.000 0.746 70 E HN -0.021 nan 8.360 nan 0.000 0.452 71 K N 0.394 120.779 120.400 -0.025 0.000 2.217 71 K HA -0.033 4.283 4.320 -0.006 0.000 0.202 71 K C 2.131 178.726 176.600 -0.009 0.000 1.051 71 K CA 0.741 57.019 56.287 -0.015 0.000 0.952 71 K CB -0.161 32.332 32.500 -0.012 0.000 0.736 71 K HN 0.358 nan 8.250 nan 0.000 0.453 72 I N 0.807 121.370 120.570 -0.012 0.000 2.202 72 I HA -0.239 3.927 4.170 -0.006 0.000 0.242 72 I C 2.328 178.440 176.117 -0.008 0.000 1.091 72 I CA 1.079 62.374 61.300 -0.008 0.000 1.368 72 I CB -0.359 37.633 38.000 -0.014 0.000 1.058 72 I HN 0.019 nan 8.210 nan 0.000 0.410 73 A N 1.105 123.917 122.820 -0.013 0.000 1.978 73 A HA -0.219 4.098 4.320 -0.006 0.000 0.220 73 A C 1.868 179.447 177.584 -0.008 0.000 1.170 73 A CA 1.785 53.815 52.037 -0.011 0.000 0.636 73 A CB -0.731 18.261 19.000 -0.015 0.000 0.810 73 A HN 0.671 nan 8.150 nan 0.000 0.448 74 E N -0.842 119.353 120.200 -0.008 0.000 2.403 74 E HA 0.372 4.719 4.350 -0.006 0.000 0.187 74 E C 0.900 177.499 176.600 -0.002 0.000 1.073 74 E CA 0.157 56.553 56.400 -0.006 0.000 0.888 74 E CB -0.619 29.076 29.700 -0.007 0.000 1.035 74 E HN 0.595 nan 8.360 nan 0.000 0.471 75 G N 2.513 111.312 108.800 -0.001 0.000 2.296 75 G HA2 -0.404 3.553 3.960 -0.006 0.000 0.282 75 G HA3 -0.404 3.553 3.960 -0.006 0.000 0.282 75 G C 1.027 175.930 174.900 0.006 0.000 1.014 75 G CA 1.020 46.122 45.100 0.003 0.000 0.812 75 G HN 0.306 nan 8.290 nan 0.000 0.508 76 K N -0.157 120.246 120.400 0.005 0.000 2.103 76 K HA 0.232 4.548 4.320 -0.006 0.000 0.204 76 K C 1.267 177.876 176.600 0.014 0.000 1.052 76 K CA 1.924 58.216 56.287 0.008 0.000 0.945 76 K CB 0.002 32.505 32.500 0.005 0.000 0.722 76 K HN 1.210 nan 8.250 nan 0.000 0.443 77 V N -2.282 117.641 119.914 0.015 0.000 3.159 77 V HA 0.598 4.714 4.120 -0.006 0.000 0.308 77 V C -0.902 175.204 176.094 0.021 0.000 1.190 77 V CA -1.388 60.926 62.300 0.023 0.000 1.037 77 V CB 1.925 33.769 31.823 0.034 0.000 1.060 77 V HN 0.005 nan 8.190 nan 0.000 0.437 78 R N 0.128 120.644 120.500 0.028 0.000 2.643 78 R HA 0.583 4.920 4.340 -0.006 0.000 0.272 78 R C 0.978 177.301 176.300 0.039 0.000 0.995 78 R CA -0.836 55.282 56.100 0.029 0.000 1.032 78 R CB 1.258 31.576 30.300 0.031 0.000 1.126 78 R HN 0.846 nan 8.270 nan 0.000 0.505 79 R N 1.645 122.166 120.500 0.036 0.000 2.117 79 R HA -0.208 4.128 4.340 -0.006 0.000 0.243 79 R C 0.872 177.224 176.300 0.086 0.000 1.143 79 R CA 2.071 58.191 56.100 0.034 0.000 0.968 79 R CB -0.145 30.170 30.300 0.025 0.000 0.863 79 R HN 0.681 nan 8.270 nan 0.000 0.444 80 E N 0.274 120.537 120.200 0.105 0.000 2.265 80 E HA -0.131 4.215 4.350 -0.006 0.000 0.196 80 E C 1.149 177.814 176.600 0.108 0.000 0.996 80 E CA 1.388 57.861 56.400 0.122 0.000 0.832 80 E CB -0.089 29.661 29.700 0.083 0.000 0.756 80 E HN 0.465 nan 8.360 nan 0.000 0.491 81 D N -0.143 120.309 120.400 0.087 0.000 2.323 81 D HA -0.007 4.629 4.640 -0.006 0.000 0.209 81 D C 0.208 176.581 176.300 0.121 0.000 0.973 81 D CA 0.445 54.495 54.000 0.083 0.000 0.874 81 D CB 0.408 41.244 40.800 0.059 0.000 0.930 81 D HN 0.121 nan 8.370 nan 0.000 0.521 82 I N 0.836 121.485 120.570 0.132 0.000 2.377 82 I HA 0.219 4.385 4.170 -0.006 0.000 0.293 82 I C -0.422 175.831 176.117 0.226 0.000 0.987 82 I CA -0.976 60.427 61.300 0.172 0.000 1.185 82 I CB 1.035 39.103 38.000 0.114 0.000 1.341 82 I HN -0.233 nan 8.210 nan 0.000 0.455 83 F N 8.074 128.104 119.950 0.133 0.000 2.347 83 F HA 0.360 4.884 4.527 -0.004 0.000 0.366 83 F C -0.876 175.034 175.800 0.185 0.000 1.107 83 F CA -0.701 57.358 58.000 0.099 0.000 1.058 83 F CB 0.675 39.658 39.000 -0.027 0.000 1.236 83 F HN 0.365 nan 8.300 nan 0.000 0.456 84 Y N 6.672 126.914 120.300 -0.095 0.000 2.341 84 Y HA 0.488 5.035 4.550 -0.004 0.000 0.337 84 Y C -0.926 174.946 175.900 -0.047 0.000 1.014 84 Y CA -1.347 56.772 58.100 0.032 0.000 1.111 84 Y CB 1.003 39.449 38.460 -0.024 0.000 1.194 84 Y HN 0.722 nan 8.280 nan 0.000 0.462 85 C N 6.532 125.428 119.300 -0.673 0.000 2.281 85 C HA 0.916 5.373 4.460 -0.006 0.000 0.325 85 C C 0.482 174.977 174.990 -0.825 0.000 1.282 85 C CA 0.121 58.864 59.018 -0.459 0.000 1.640 85 C CB -1.012 26.754 27.740 0.043 0.000 2.288 85 C HN 1.095 nan 8.230 nan 0.000 0.507 86 G N 4.470 113.085 108.800 -0.309 0.000 2.537 86 G HA2 0.717 4.674 3.960 -0.006 0.000 0.323 86 G HA3 0.717 4.674 3.960 -0.006 0.000 0.323 86 G C -1.622 173.316 174.900 0.063 0.000 1.207 86 G CA -0.553 44.576 45.100 0.048 0.000 0.976 86 G HN 0.815 nan 8.290 nan 0.000 0.487 87 K N -0.139 120.269 120.400 0.013 0.000 2.468 87 K HA 0.362 4.679 4.320 -0.006 0.000 0.252 87 K C -1.591 174.883 176.600 -0.210 0.000 0.932 87 K CA -0.882 55.272 56.287 -0.223 0.000 0.794 87 K CB 2.961 35.407 32.500 -0.090 0.000 1.241 87 K HN 0.301 nan 8.250 nan 0.000 0.428 88 L N 3.704 124.673 121.223 -0.424 0.000 2.295 88 L HA 0.250 4.586 4.340 -0.006 0.000 0.288 88 L C -0.327 176.638 176.870 0.157 0.000 1.079 88 L CA -0.186 54.582 54.840 -0.121 0.000 0.830 88 L CB 0.194 42.084 42.059 -0.281 0.000 1.200 88 L HN 0.632 nan 8.230 nan 0.000 0.438 89 W N 5.072 126.388 121.300 0.026 0.000 2.126 89 W HA 0.214 4.870 4.660 -0.007 0.000 0.346 89 W C 0.986 177.464 176.519 -0.067 0.000 1.279 89 W CA -0.245 57.094 57.345 -0.010 0.000 1.259 89 W CB 1.262 30.713 29.460 -0.016 0.000 1.133 89 W HN 0.802 nan 8.180 nan 0.000 0.592 90 A N 1.853 123.697 122.820 -1.626 0.000 1.958 90 A HA -0.312 4.005 4.320 -0.006 0.000 0.221 90 A C 1.861 178.736 177.584 -1.181 0.000 1.178 90 A CA 2.848 53.678 52.037 -2.012 0.000 0.642 90 A CB -1.499 15.746 19.000 -2.924 0.000 0.816 90 A HN 0.752 nan 8.150 nan 0.000 0.453 91 T N -3.027 111.114 114.554 -0.688 0.000 3.163 91 T HA 0.018 4.364 4.350 -0.006 0.000 0.260 91 T C 0.520 175.179 174.700 -0.070 0.000 1.156 91 T CA 1.240 63.244 62.100 -0.160 0.000 1.072 91 T CB -0.487 68.458 68.868 0.127 0.000 0.937 91 T HN 0.490 nan 8.240 nan 0.000 0.528 92 N N 0.206 118.889 118.700 -0.029 0.000 2.351 92 N HA 0.239 4.976 4.740 -0.006 0.000 0.254 92 N C 0.160 175.799 175.510 0.215 0.000 1.241 92 N CA -0.252 52.859 53.050 0.102 0.000 0.883 92 N CB 0.350 38.920 38.487 0.138 0.000 1.202 92 N HN 0.286 nan 8.380 nan 0.000 0.512 93 H N -0.658 118.371 119.070 -0.069 0.000 2.551 93 H HA 0.212 4.765 4.556 -0.006 0.000 0.266 93 H C 0.249 175.585 175.328 0.013 0.000 0.964 93 H CA -0.167 55.860 56.048 -0.034 0.000 1.180 93 H CB 0.161 29.887 29.762 -0.060 0.000 1.408 93 H HN -0.040 nan 8.280 nan 0.000 0.563 94 V N 3.289 123.285 119.914 0.135 0.000 2.557 94 V HA -0.061 4.056 4.120 -0.006 0.000 0.301 94 V C -1.087 175.052 176.094 0.074 0.000 1.026 94 V CA -0.563 61.799 62.300 0.104 0.000 1.137 94 V CB 1.222 33.093 31.823 0.079 0.000 0.917 94 V HN 0.225 nan 8.190 nan 0.000 0.484 95 P HA -0.165 nan 4.420 nan 0.000 0.215 95 P C 1.324 178.642 177.300 0.030 0.000 1.163 95 P CA 1.205 64.331 63.100 0.042 0.000 0.894 95 P CB 0.216 31.942 31.700 0.043 0.000 0.791 96 E N -1.526 118.693 120.200 0.032 0.000 2.401 96 E HA -0.096 4.250 4.350 -0.006 0.000 0.199 96 E C 1.745 178.356 176.600 0.019 0.000 1.023 96 E CA 1.003 57.416 56.400 0.022 0.000 0.859 96 E CB -0.731 28.983 29.700 0.024 0.000 0.780 96 E HN 0.346 nan 8.360 nan 0.000 0.523 97 M N -0.743 118.874 119.600 0.028 0.000 2.510 97 M HA 0.006 4.483 4.480 -0.006 0.000 0.256 97 M C 1.702 178.021 176.300 0.032 0.000 1.132 97 M CA 0.180 55.495 55.300 0.026 0.000 1.105 97 M CB 0.419 33.040 32.600 0.034 0.000 1.375 97 M HN -0.008 nan 8.290 nan 0.000 0.477 98 V N 0.898 120.833 119.914 0.036 0.000 2.233 98 V HA -0.311 3.806 4.120 -0.006 0.000 0.247 98 V C 2.456 178.572 176.094 0.037 0.000 1.050 98 V CA 2.172 64.503 62.300 0.053 0.000 1.010 98 V CB -0.730 31.111 31.823 0.029 0.000 0.637 98 V HN 0.495 nan 8.190 nan 0.000 0.444 99 R N 0.292 120.790 120.500 -0.003 0.000 2.073 99 R HA -0.145 4.192 4.340 -0.006 0.000 0.234 99 R C 0.005 176.277 176.300 -0.047 0.000 1.134 99 R CA 2.016 58.093 56.100 -0.037 0.000 0.952 99 R CB -1.373 28.903 30.300 -0.040 0.000 0.850 99 R HN 0.431 nan 8.270 nan 0.000 0.433 100 P HA -0.097 nan 4.420 nan 0.000 0.218 100 P C 0.841 178.107 177.300 -0.057 0.000 1.148 100 P CA 1.594 64.670 63.100 -0.041 0.000 0.822 100 P CB -0.042 31.642 31.700 -0.026 0.000 0.784 101 T N -0.172 114.362 114.554 -0.033 0.000 2.737 101 T HA -0.125 4.222 4.350 -0.006 0.000 0.265 101 T C 1.655 176.320 174.700 -0.059 0.000 1.038 101 T CA 0.964 63.044 62.100 -0.034 0.000 1.144 101 T CB -0.903 68.000 68.868 0.058 0.000 0.866 101 T HN 0.015 nan 8.240 nan 0.000 0.434 102 L N 1.568 122.737 121.223 -0.090 0.000 2.046 102 L HA -0.033 4.304 4.340 -0.006 0.000 0.208 102 L C 2.226 178.962 176.870 -0.223 0.000 1.077 102 L CA 1.815 56.462 54.840 -0.322 0.000 0.747 102 L CB -0.736 40.990 42.059 -0.554 0.000 0.896 102 L HN 0.252 nan 8.230 nan 0.000 0.432 103 E N -0.679 119.430 120.200 -0.152 0.000 2.118 103 E HA -0.276 4.070 4.350 -0.006 0.000 0.195 103 E C 2.285 178.825 176.600 -0.100 0.000 0.992 103 E CA 1.155 57.487 56.400 -0.113 0.000 0.804 103 E CB -0.234 29.417 29.700 -0.082 0.000 0.741 103 E HN 0.451 nan 8.360 nan 0.000 0.458 104 R N 0.429 120.858 120.500 -0.118 0.000 2.091 104 R HA -0.139 4.198 4.340 -0.006 0.000 0.238 104 R C 2.122 178.364 176.300 -0.097 0.000 1.136 104 R CA 1.771 57.791 56.100 -0.133 0.000 0.959 104 R CB -0.236 29.917 30.300 -0.245 0.000 0.856 104 R HN 0.069 nan 8.270 nan 0.000 0.437 105 T N 1.322 115.819 114.554 -0.095 0.000 2.867 105 T HA -0.039 4.307 4.350 -0.006 0.000 0.268 105 T C 1.727 176.412 174.700 -0.025 0.000 1.057 105 T CA 1.093 63.198 62.100 0.009 0.000 1.136 105 T CB -0.032 68.873 68.868 0.061 0.000 0.874 105 T HN 0.185 nan 8.240 nan 0.000 0.466 106 L N 0.274 121.450 121.223 -0.077 0.000 2.083 106 L HA -0.051 4.286 4.340 -0.006 0.000 0.209 106 L C 2.858 179.692 176.870 -0.060 0.000 1.083 106 L CA 1.267 56.057 54.840 -0.084 0.000 0.752 106 L CB -0.475 41.529 42.059 -0.093 0.000 0.899 106 L HN 0.138 nan 8.230 nan 0.000 0.433 107 R N -0.412 120.062 120.500 -0.043 0.000 2.073 107 R HA -0.120 4.217 4.340 -0.006 0.000 0.234 107 R C 2.303 178.601 176.300 -0.003 0.000 1.134 107 R CA 1.261 57.346 56.100 -0.024 0.000 0.952 107 R CB -0.530 29.759 30.300 -0.018 0.000 0.850 107 R HN 0.173 nan 8.270 nan 0.000 0.433 108 V N 1.639 121.570 119.914 0.029 0.000 2.287 108 V HA -0.238 3.879 4.120 -0.006 0.000 0.248 108 V C 2.277 178.389 176.094 0.029 0.000 1.053 108 V CA 1.690 64.037 62.300 0.079 0.000 1.027 108 V CB -0.363 31.574 31.823 0.191 0.000 0.646 108 V HN 0.304 nan 8.190 nan 0.000 0.447 109 L N -0.976 120.225 121.223 -0.036 0.000 2.291 109 L HA -0.078 4.258 4.340 -0.006 0.000 0.214 109 L C 1.266 178.077 176.870 -0.098 0.000 1.120 109 L CA 0.677 55.448 54.840 -0.115 0.000 0.799 109 L CB -0.490 41.446 42.059 -0.206 0.000 0.925 109 L HN 0.451 nan 8.230 nan 0.000 0.446 110 Q N 0.298 120.058 119.800 -0.067 0.000 2.453 110 Q HA -0.196 4.140 4.340 -0.006 0.000 0.294 110 Q C -0.731 175.217 176.000 -0.087 0.000 1.295 110 Q CA 0.423 56.188 55.803 -0.062 0.000 0.853 110 Q CB -1.626 27.084 28.738 -0.046 0.000 1.193 110 Q HN 0.461 nan 8.270 nan 0.000 0.461 111 L N -1.169 119.986 121.223 -0.114 0.000 2.301 111 L HA 0.386 4.722 4.340 -0.006 0.000 0.264 111 L C 0.846 177.643 176.870 -0.121 0.000 1.016 111 L CA -1.014 53.736 54.840 -0.150 0.000 0.821 111 L CB 1.237 43.150 42.059 -0.243 0.000 1.346 111 L HN -0.067 nan 8.230 nan 0.000 0.429 112 D N -0.479 119.859 120.400 -0.103 0.000 2.305 112 D HA 0.044 4.681 4.640 -0.006 0.000 0.206 112 D C -0.574 175.776 176.300 0.083 0.000 0.974 112 D CA 1.245 55.252 54.000 0.012 0.000 0.871 112 D CB 0.418 41.285 40.800 0.112 0.000 0.947 112 D HN 0.413 nan 8.370 nan 0.000 0.516 113 Y N -1.531 118.726 120.300 -0.072 0.000 2.638 113 Y HA 0.502 5.048 4.550 -0.007 0.000 0.335 113 Y C -0.842 175.014 175.900 -0.073 0.000 1.155 113 Y CA -1.738 56.309 58.100 -0.088 0.000 1.046 113 Y CB 0.840 39.248 38.460 -0.087 0.000 1.303 113 Y HN -0.239 nan 8.280 nan 0.000 0.460 114 V N -1.386 118.539 119.914 0.019 0.000 2.881 114 V HA 0.521 4.638 4.120 -0.006 0.000 0.316 114 V C -0.381 175.745 176.094 0.054 0.000 1.070 114 V CA -0.448 61.850 62.300 -0.003 0.000 0.976 114 V CB 1.867 33.745 31.823 0.091 0.000 1.038 114 V HN 0.940 nan 8.190 nan 0.000 0.446 115 D N 1.295 121.609 120.400 -0.144 0.000 2.162 115 D HA 0.157 4.794 4.640 -0.006 0.000 0.203 115 D C 0.097 176.141 176.300 -0.427 0.000 0.967 115 D CA 1.270 55.047 54.000 -0.370 0.000 0.840 115 D CB 0.171 40.384 40.800 -0.977 0.000 0.972 115 D HN 0.445 nan 8.370 nan 0.000 0.482 116 L N -0.258 120.738 121.223 -0.377 0.000 2.470 116 L HA 0.417 4.754 4.340 -0.006 0.000 0.268 116 L C -2.121 174.775 176.870 0.043 0.000 0.964 116 L CA -1.070 53.700 54.840 -0.117 0.000 0.839 116 L CB 1.673 43.730 42.059 -0.003 0.000 1.276 116 L HN -0.153 nan 8.230 nan 0.000 0.403 117 Y N 5.896 126.149 120.300 -0.079 0.000 2.331 117 Y HA 0.740 5.288 4.550 -0.003 0.000 0.334 117 Y C -0.555 175.326 175.900 -0.032 0.000 0.960 117 Y CA -1.229 56.836 58.100 -0.059 0.000 1.130 117 Y CB 1.397 39.814 38.460 -0.071 0.000 1.164 117 Y HN 0.585 nan 8.280 nan 0.000 0.458 118 I N 3.635 124.009 120.570 -0.327 0.000 2.785 118 I HA 0.577 4.743 4.170 -0.006 0.000 0.302 118 I C -0.935 175.007 176.117 -0.291 0.000 1.069 118 I CA -1.218 59.959 61.300 -0.204 0.000 1.045 118 I CB 2.479 40.435 38.000 -0.073 0.000 1.236 118 I HN 0.422 nan 8.210 nan 0.000 0.429 119 I N 3.398 123.870 120.570 -0.164 0.000 2.505 119 I HA 0.049 4.216 4.170 -0.006 0.000 0.287 119 I C 1.293 177.424 176.117 0.022 0.000 1.104 119 I CA 0.334 61.566 61.300 -0.113 0.000 1.387 119 I CB 0.813 38.790 38.000 -0.038 0.000 1.404 119 I HN 0.850 nan 8.210 nan 0.000 0.528 120 E N 5.421 125.665 120.200 0.074 0.000 2.106 120 E HA -0.098 4.249 4.350 -0.006 0.000 0.192 120 E C 0.121 176.841 176.600 0.201 0.000 0.984 120 E CA 0.856 57.355 56.400 0.166 0.000 0.806 120 E CB 0.471 30.364 29.700 0.322 0.000 0.750 120 E HN 0.586 nan 8.360 nan 0.000 0.458 121 V N -3.661 116.322 119.914 0.114 0.000 3.114 121 V HA 0.349 4.465 4.120 -0.006 0.000 0.308 121 V C -2.396 173.697 176.094 -0.002 0.000 1.168 121 V CA -1.581 60.714 62.300 -0.010 0.000 1.015 121 V CB 1.759 33.385 31.823 -0.328 0.000 1.050 121 V HN -0.141 nan 8.190 nan 0.000 0.433 122 P HA 0.120 nan 4.420 nan 0.000 0.241 122 P C 0.354 177.418 177.300 -0.392 0.000 1.191 122 P CA 0.498 63.306 63.100 -0.487 0.000 0.771 122 P CB 0.239 31.348 31.700 -0.986 0.000 0.929 123 M N 0.414 119.650 119.600 -0.608 0.000 2.146 123 M HA 0.423 4.900 4.480 -0.006 0.000 0.357 123 M C 0.321 176.080 176.300 -0.901 0.000 1.261 123 M CA -0.619 54.093 55.300 -0.979 0.000 1.106 123 M CB 1.485 33.177 32.600 -1.514 0.000 1.612 123 M HN -0.150 nan 8.290 nan 0.000 0.470 124 A N 4.865 127.458 122.820 -0.378 0.000 2.331 124 A HA 0.728 5.044 4.320 -0.006 0.000 0.283 124 A C -0.892 176.754 177.584 0.103 0.000 1.142 124 A CA -0.379 51.471 52.037 -0.311 0.000 0.812 124 A CB 0.331 19.362 19.000 0.051 0.000 1.074 124 A HN 0.838 nan 8.150 nan 0.000 0.497 125 F N 0.876 120.646 119.950 -0.299 0.000 2.523 125 F HA 0.380 4.904 4.527 -0.006 0.000 0.329 125 F C 0.857 176.611 175.800 -0.078 0.000 1.061 125 F CA -1.191 56.763 58.000 -0.077 0.000 0.967 125 F CB 1.629 40.516 39.000 -0.189 0.000 1.218 125 F HN 0.552 nan 8.300 nan 0.000 0.480 126 K N 2.957 123.483 120.400 0.209 0.000 2.484 126 K HA 0.106 4.423 4.320 -0.006 0.000 0.280 126 K C -2.517 174.021 176.600 -0.104 0.000 1.013 126 K CA -1.207 55.038 56.287 -0.071 0.000 1.029 126 K CB 0.492 33.053 32.500 0.101 0.000 0.902 126 K HN 0.104 nan 8.250 nan 0.000 0.481 127 P HA 0.115 nan 4.420 nan 0.000 0.267 127 P C -0.518 176.778 177.300 -0.006 0.000 1.200 127 P CA 0.026 63.067 63.100 -0.098 0.000 0.772 127 P CB 0.919 32.544 31.700 -0.125 0.000 0.855 128 G N 1.357 110.183 108.800 0.043 0.000 2.350 128 G HA2 0.006 3.962 3.960 -0.006 0.000 0.304 128 G HA3 0.006 3.962 3.960 -0.006 0.000 0.304 128 G C -0.166 174.793 174.900 0.099 0.000 1.421 128 G CA -0.565 44.575 45.100 0.065 0.000 0.934 128 G HN 0.280 nan 8.290 nan 0.000 0.632 129 D N -0.266 120.190 120.400 0.094 0.000 2.144 129 D HA -0.018 4.619 4.640 -0.006 0.000 0.199 129 D C 1.237 177.617 176.300 0.133 0.000 0.984 129 D CA 1.521 55.588 54.000 0.112 0.000 0.834 129 D CB 0.163 41.018 40.800 0.092 0.000 0.955 129 D HN 0.539 nan 8.370 nan 0.000 0.465 130 E N 0.377 120.656 120.200 0.132 0.000 2.351 130 E HA 0.025 4.372 4.350 -0.006 0.000 0.266 130 E C 0.850 177.570 176.600 0.200 0.000 1.031 130 E CA 0.064 56.554 56.400 0.150 0.000 0.911 130 E CB 0.336 30.126 29.700 0.150 0.000 0.986 130 E HN 0.113 nan 8.360 nan 0.000 0.446 131 I N 4.022 124.659 120.570 0.112 0.000 2.546 131 I HA -0.150 4.017 4.170 -0.006 0.000 0.255 131 I C 0.185 176.484 176.117 0.303 0.000 1.163 131 I CA 0.694 62.047 61.300 0.090 0.000 1.457 131 I CB -0.039 37.714 38.000 -0.413 0.000 1.092 131 I HN 0.535 nan 8.210 nan 0.000 0.434 132 Y N 2.019 122.697 120.300 0.630 0.000 2.747 132 Y HA 0.330 4.877 4.550 -0.004 0.000 0.362 132 Y C -2.274 173.954 175.900 0.547 0.000 1.026 132 Y CA -2.756 55.852 58.100 0.845 0.000 1.135 132 Y CB 0.065 39.086 38.460 0.935 0.000 1.175 132 Y HN -0.058 nan 8.280 nan 0.000 0.643 133 P HA 0.230 nan 4.420 nan 0.000 0.276 133 P C -0.510 176.813 177.300 0.037 0.000 1.243 133 P CA -0.068 63.164 63.100 0.220 0.000 0.768 133 P CB 1.179 32.993 31.700 0.189 0.000 0.856 134 R N 1.935 122.343 120.500 -0.154 0.000 2.795 134 R HA 0.345 4.681 4.340 -0.006 0.000 0.275 134 R C 0.054 176.239 176.300 -0.192 0.000 0.981 134 R CA -0.776 55.119 56.100 -0.343 0.000 0.917 134 R CB 1.526 31.426 30.300 -0.667 0.000 1.202 134 R HN 0.463 nan 8.270 nan 0.000 0.469 135 D N 0.368 120.663 120.400 -0.176 0.000 2.425 135 D HA -0.079 4.558 4.640 -0.006 0.000 0.274 135 D C 0.958 177.192 176.300 -0.109 0.000 1.242 135 D CA -0.393 53.542 54.000 -0.108 0.000 1.060 135 D CB 0.303 41.053 40.800 -0.083 0.000 1.112 135 D HN 0.585 nan 8.370 nan 0.000 0.561 136 E N -0.526 119.630 120.200 -0.074 0.000 2.333 136 E HA -0.205 4.142 4.350 -0.006 0.000 0.198 136 E C -0.087 176.469 176.600 -0.074 0.000 1.007 136 E CA 0.751 57.112 56.400 -0.064 0.000 0.845 136 E CB -0.497 29.178 29.700 -0.042 0.000 0.766 136 E HN 0.353 nan 8.360 nan 0.000 0.507 137 N N 0.625 119.274 118.700 -0.086 0.000 2.321 137 N HA 0.131 4.868 4.740 -0.006 0.000 0.242 137 N C 0.663 176.100 175.510 -0.120 0.000 1.141 137 N CA 0.563 53.562 53.050 -0.085 0.000 0.864 137 N CB 0.964 39.413 38.487 -0.064 0.000 1.100 137 N HN 0.366 nan 8.380 nan 0.000 0.510 138 G N 1.290 109.988 108.800 -0.170 0.000 2.200 138 G HA2 -0.353 3.604 3.960 -0.006 0.000 0.267 138 G HA3 -0.353 3.604 3.960 -0.006 0.000 0.267 138 G C 0.264 174.953 174.900 -0.352 0.000 0.993 138 G CA 0.558 45.499 45.100 -0.265 0.000 0.701 138 G HN 0.436 nan 8.290 nan 0.000 0.524 139 K N -0.114 120.128 120.400 -0.263 0.000 2.322 139 K HA 0.313 4.630 4.320 -0.006 0.000 0.283 139 K C 0.180 176.574 176.600 -0.343 0.000 1.042 139 K CA -0.918 55.227 56.287 -0.237 0.000 0.958 139 K CB 0.264 32.683 32.500 -0.135 0.000 0.984 139 K HN 0.208 nan 8.250 nan 0.000 0.473 140 W N 4.811 125.951 121.300 -0.266 0.000 2.251 140 W HA 0.101 4.757 4.660 -0.006 0.000 0.327 140 W C -0.037 176.087 176.519 -0.657 0.000 1.361 140 W CA -0.477 56.590 57.345 -0.464 0.000 1.234 140 W CB 0.343 29.435 29.460 -0.612 0.000 1.212 140 W HN 0.323 nan 8.180 nan 0.000 0.557 141 L N 5.720 126.828 121.223 -0.192 0.000 2.288 141 L HA 0.293 4.630 4.340 -0.006 0.000 0.283 141 L C -0.197 176.680 176.870 0.011 0.000 1.072 141 L CA -0.600 54.178 54.840 -0.103 0.000 0.862 141 L CB -0.570 41.488 42.059 -0.001 0.000 1.245 141 L HN 0.454 nan 8.230 nan 0.000 0.432 142 Y N 0.776 121.135 120.300 0.098 0.000 2.340 142 Y HA 0.347 4.894 4.550 -0.006 0.000 0.327 142 Y C 0.302 176.375 175.900 0.287 0.000 1.321 142 Y CA -0.864 57.337 58.100 0.168 0.000 1.433 142 Y CB 1.182 39.692 38.460 0.083 0.000 1.373 142 Y HN 0.396 nan 8.280 nan 0.000 0.538 143 H N -0.126 119.134 119.070 0.317 0.000 2.797 143 H HA 0.267 4.820 4.556 -0.005 0.000 0.372 143 H C -1.023 174.375 175.328 0.117 0.000 1.168 143 H CA -1.302 54.847 56.048 0.168 0.000 1.163 143 H CB 1.584 31.425 29.762 0.131 0.000 1.778 143 H HN 0.390 nan 8.280 nan 0.000 0.551 144 K N 1.594 121.980 120.400 -0.024 0.000 2.383 144 K HA 0.186 4.502 4.320 -0.006 0.000 0.286 144 K C -0.455 176.196 176.600 0.084 0.000 1.051 144 K CA -0.071 56.215 56.287 -0.002 0.000 0.974 144 K CB 0.339 32.810 32.500 -0.048 0.000 0.968 144 K HN 0.543 nan 8.250 nan 0.000 0.475 145 S N 3.157 118.916 115.700 0.099 0.000 2.572 145 S HA 0.044 4.511 4.470 -0.006 0.000 0.279 145 S C 0.025 174.670 174.600 0.075 0.000 1.341 145 S CA -0.448 57.819 58.200 0.112 0.000 1.043 145 S CB 0.439 63.695 63.200 0.095 0.000 0.887 145 S HN 0.693 nan 8.310 nan 0.000 0.516 146 N N 2.485 121.238 118.700 0.089 0.000 2.710 146 N HA 0.197 4.934 4.740 -0.006 0.000 0.244 146 N C 0.348 175.908 175.510 0.084 0.000 1.321 146 N CA -0.245 52.846 53.050 0.070 0.000 0.758 146 N CB 0.035 38.563 38.487 0.069 0.000 1.284 146 N HN 0.481 nan 8.380 nan 0.000 0.530 147 L N 0.190 121.456 121.223 0.072 0.000 2.083 147 L HA -0.154 4.182 4.340 -0.006 0.000 0.209 147 L C 1.998 178.961 176.870 0.155 0.000 1.083 147 L CA 1.161 56.067 54.840 0.109 0.000 0.752 147 L CB -0.287 41.816 42.059 0.074 0.000 0.899 147 L HN 0.498 nan 8.230 nan 0.000 0.433 148 C N -0.282 119.087 119.300 0.115 0.000 2.429 148 C HA -0.118 4.338 4.460 -0.006 0.000 0.277 148 C C 3.133 178.224 174.990 0.169 0.000 1.262 148 C CA 0.750 59.856 59.018 0.147 0.000 1.733 148 C CB -0.982 26.812 27.740 0.090 0.000 2.010 148 C HN 0.616 nan 8.230 nan 0.000 0.483 149 A N 0.126 123.017 122.820 0.118 0.000 1.930 149 A HA -0.130 4.186 4.320 -0.006 0.000 0.217 149 A C 2.180 179.821 177.584 0.095 0.000 1.175 149 A CA 2.297 54.392 52.037 0.097 0.000 0.627 149 A CB -1.002 18.042 19.000 0.075 0.000 0.815 149 A HN 0.555 nan 8.150 nan 0.000 0.443 150 T N -1.304 113.311 114.554 0.102 0.000 2.746 150 T HA -0.190 4.157 4.350 -0.006 0.000 0.267 150 T C 1.626 176.384 174.700 0.096 0.000 1.039 150 T CA 1.142 63.281 62.100 0.064 0.000 1.142 150 T CB -0.349 68.521 68.868 0.004 0.000 0.866 150 T HN 0.694 nan 8.240 nan 0.000 0.444 151 W N 2.054 123.347 121.300 -0.011 0.000 2.363 151 W HA -0.120 4.538 4.660 -0.003 0.000 0.296 151 W C 1.878 178.408 176.519 0.019 0.000 1.212 151 W CA 1.191 58.535 57.345 -0.001 0.000 1.260 151 W CB -0.098 29.371 29.460 0.015 0.000 1.131 151 W HN 0.432 nan 8.180 nan 0.000 0.530 152 E N 0.217 120.482 120.200 0.108 0.000 2.110 152 E HA -0.189 4.158 4.350 -0.006 0.000 0.193 152 E C 2.362 178.920 176.600 -0.070 0.000 0.988 152 E CA 1.360 57.766 56.400 0.009 0.000 0.804 152 E CB -0.406 29.329 29.700 0.058 0.000 0.745 152 E HN 0.212 nan 8.360 nan 0.000 0.458 153 A N 1.020 123.809 122.820 -0.051 0.000 1.969 153 A HA -0.167 4.150 4.320 -0.006 0.000 0.218 153 A C 2.122 179.631 177.584 -0.125 0.000 1.169 153 A CA 1.072 53.072 52.037 -0.061 0.000 0.635 153 A CB -0.258 18.728 19.000 -0.024 0.000 0.810 153 A HN 0.123 nan 8.150 nan 0.000 0.445 154 M N -0.489 118.970 119.600 -0.235 0.000 2.099 154 M HA -0.141 4.336 4.480 -0.006 0.000 0.262 154 M C 1.918 177.996 176.300 -0.370 0.000 1.067 154 M CA 1.496 56.590 55.300 -0.343 0.000 1.124 154 M CB -1.371 30.856 32.600 -0.622 0.000 1.353 154 M HN 0.529 nan 8.290 nan 0.000 0.410 155 E N 0.496 120.440 120.200 -0.426 0.000 2.085 155 E HA -0.173 4.174 4.350 -0.006 0.000 0.194 155 E C 2.041 178.605 176.600 -0.060 0.000 0.994 155 E CA 1.432 57.730 56.400 -0.170 0.000 0.801 155 E CB -0.160 29.496 29.700 -0.074 0.000 0.743 155 E HN 0.518 nan 8.360 nan 0.000 0.453 156 A N 0.524 123.297 122.820 -0.079 0.000 1.972 156 A HA -0.176 4.141 4.320 -0.006 0.000 0.219 156 A C 2.352 179.895 177.584 -0.067 0.000 1.169 156 A CA 1.045 53.054 52.037 -0.047 0.000 0.635 156 A CB -0.635 18.341 19.000 -0.040 0.000 0.810 156 A HN 0.357 nan 8.150 nan 0.000 0.446 157 C N -0.831 118.409 119.300 -0.100 0.000 2.440 157 C HA -0.015 4.441 4.460 -0.006 0.000 0.278 157 C C 2.648 177.563 174.990 -0.125 0.000 1.295 157 C CA 1.250 60.203 59.018 -0.107 0.000 1.738 157 C CB -0.936 26.735 27.740 -0.116 0.000 1.987 157 C HN 0.768 nan 8.230 nan 0.000 0.492 158 K N 1.123 121.423 120.400 -0.167 0.000 2.057 158 K HA -0.154 4.163 4.320 -0.006 0.000 0.206 158 K C 1.389 177.899 176.600 -0.151 0.000 1.050 158 K CA 1.836 57.991 56.287 -0.221 0.000 0.935 158 K CB -0.225 32.011 32.500 -0.439 0.000 0.715 158 K HN 0.339 nan 8.250 nan 0.000 0.439 159 D N 0.396 120.756 120.400 -0.068 0.000 2.218 159 D HA -0.113 4.524 4.640 -0.006 0.000 0.204 159 D C 1.357 177.634 176.300 -0.038 0.000 0.976 159 D CA 1.196 55.190 54.000 -0.009 0.000 0.853 159 D CB -0.006 40.819 40.800 0.041 0.000 0.939 159 D HN 0.394 nan 8.370 nan 0.000 0.481 160 A N -0.356 122.431 122.820 -0.055 0.000 2.251 160 A HA 0.423 4.740 4.320 -0.006 0.000 0.209 160 A C 1.764 179.311 177.584 -0.062 0.000 1.187 160 A CA 0.915 52.921 52.037 -0.052 0.000 0.823 160 A CB -0.210 18.759 19.000 -0.052 0.000 0.846 160 A HN 0.223 nan 8.150 nan 0.000 0.486 161 G N -1.089 107.662 108.800 -0.082 0.000 2.159 161 G HA2 -0.264 3.693 3.960 -0.006 0.000 0.256 161 G HA3 -0.264 3.693 3.960 -0.006 0.000 0.256 161 G C 0.729 175.583 174.900 -0.076 0.000 0.977 161 G CA 0.499 45.541 45.100 -0.096 0.000 0.652 161 G HN 0.481 nan 8.290 nan 0.000 0.531 162 L N -0.566 120.614 121.223 -0.071 0.000 2.509 162 L HA 0.480 4.817 4.340 -0.006 0.000 0.222 162 L C 1.066 177.914 176.870 -0.037 0.000 1.123 162 L CA 0.746 55.556 54.840 -0.050 0.000 0.856 162 L CB 0.535 42.534 42.059 -0.100 0.000 0.985 162 L HN 0.317 nan 8.230 nan 0.000 0.456 163 V N -1.015 118.859 119.914 -0.066 0.000 2.932 163 V HA 0.272 4.389 4.120 -0.006 0.000 0.307 163 V C 0.161 176.201 176.094 -0.089 0.000 1.147 163 V CA -0.696 61.576 62.300 -0.046 0.000 0.951 163 V CB 2.236 34.014 31.823 -0.075 0.000 1.031 163 V HN -0.055 nan 8.190 nan 0.000 0.426 164 K N 2.508 122.869 120.400 -0.066 0.000 2.137 164 K HA 0.313 4.629 4.320 -0.006 0.000 0.202 164 K C 0.525 177.064 176.600 -0.103 0.000 1.052 164 K CA 0.763 56.980 56.287 -0.118 0.000 0.961 164 K CB 0.114 32.552 32.500 -0.103 0.000 0.741 164 K HN 0.645 nan 8.250 nan 0.000 0.452 165 S N 0.216 115.876 115.700 -0.068 0.000 2.548 165 S HA 0.568 5.035 4.470 -0.006 0.000 0.286 165 S C -0.653 173.944 174.600 -0.004 0.000 1.098 165 S CA -0.789 57.398 58.200 -0.022 0.000 0.930 165 S CB 2.036 65.273 63.200 0.062 0.000 1.070 165 S HN 0.005 nan 8.310 nan 0.000 0.480 166 L N 1.766 123.001 121.223 0.021 0.000 2.334 166 L HA 0.916 5.253 4.340 -0.006 0.000 0.276 166 L C 0.604 177.623 176.870 0.249 0.000 1.014 166 L CA -0.445 54.423 54.840 0.046 0.000 0.815 166 L CB 1.889 43.840 42.059 -0.179 0.000 1.268 166 L HN 0.839 nan 8.230 nan 0.000 0.428 167 G N 0.956 109.897 108.800 0.235 0.000 2.782 167 G HA2 0.738 4.694 3.960 -0.006 0.000 0.304 167 G HA3 0.738 4.694 3.960 -0.006 0.000 0.304 167 G C -1.340 173.603 174.900 0.072 0.000 1.315 167 G CA -0.272 44.943 45.100 0.192 0.000 0.791 167 G HN 0.569 nan 8.290 nan 0.000 0.519 168 V N -3.183 116.633 119.914 -0.164 0.000 3.160 168 V HA 0.957 5.074 4.120 -0.006 0.000 0.310 168 V C -0.442 175.529 176.094 -0.205 0.000 1.181 168 V CA -0.652 61.374 62.300 -0.456 0.000 1.047 168 V CB 1.420 32.410 31.823 -1.387 0.000 1.068 168 V HN 1.377 nan 8.190 nan 0.000 0.441 169 S N 1.075 116.721 115.700 -0.091 0.000 2.536 169 S HA 0.543 5.010 4.470 -0.006 0.000 0.271 169 S C -0.148 174.691 174.600 0.400 0.000 1.134 169 S CA -0.019 58.294 58.200 0.188 0.000 0.897 169 S CB 1.020 64.337 63.200 0.195 0.000 1.094 169 S HN 1.285 nan 8.310 nan 0.000 0.473 170 N N 1.073 120.018 118.700 0.409 0.000 2.741 170 N HA -0.149 4.587 4.740 -0.006 0.000 0.250 170 N C -1.113 174.585 175.510 0.313 0.000 1.115 170 N CA 0.854 54.132 53.050 0.381 0.000 0.724 170 N CB -1.359 37.297 38.487 0.281 0.000 1.090 170 N HN 0.459 nan 8.380 nan 0.000 0.558 171 F N 1.727 121.700 119.950 0.039 0.000 2.396 171 F HA 0.265 4.789 4.527 -0.006 0.000 0.343 171 F C 1.447 177.248 175.800 0.002 0.000 1.104 171 F CA -0.970 57.017 58.000 -0.023 0.000 1.161 171 F CB 0.679 39.658 39.000 -0.034 0.000 1.146 171 F HN 0.095 nan 8.300 nan 0.000 0.522 172 N N 1.740 120.448 118.700 0.012 0.000 2.448 172 N HA 0.262 4.998 4.740 -0.006 0.000 0.274 172 N C 0.984 176.438 175.510 -0.094 0.000 1.239 172 N CA -0.704 52.333 53.050 -0.023 0.000 0.982 172 N CB 0.358 38.784 38.487 -0.101 0.000 1.199 172 N HN 0.572 nan 8.380 nan 0.000 0.576 173 R N -0.287 120.045 120.500 -0.281 0.000 2.073 173 R HA -0.114 4.223 4.340 -0.006 0.000 0.234 173 R C 2.054 178.122 176.300 -0.386 0.000 1.134 173 R CA 1.259 57.040 56.100 -0.531 0.000 0.952 173 R CB -0.220 29.466 30.300 -1.024 0.000 0.850 173 R HN 0.722 nan 8.270 nan 0.000 0.433 174 R N 0.488 120.794 120.500 -0.324 0.000 2.096 174 R HA -0.211 4.125 4.340 -0.006 0.000 0.240 174 R C 2.181 178.391 176.300 -0.150 0.000 1.139 174 R CA 2.320 58.290 56.100 -0.217 0.000 0.952 174 R CB -0.199 29.987 30.300 -0.189 0.000 0.854 174 R HN 0.452 nan 8.270 nan 0.000 0.436 175 Q N 0.230 119.937 119.800 -0.156 0.000 2.119 175 Q HA -0.102 4.235 4.340 -0.006 0.000 0.201 175 Q C 2.306 178.346 176.000 0.066 0.000 0.972 175 Q CA 1.519 57.240 55.803 -0.138 0.000 0.847 175 Q CB -0.064 28.415 28.738 -0.432 0.000 0.903 175 Q HN 0.379 nan 8.270 nan 0.000 0.433 176 L N 0.665 121.959 121.223 0.119 0.000 2.042 176 L HA -0.226 4.111 4.340 -0.006 0.000 0.210 176 L C 2.215 179.082 176.870 -0.005 0.000 1.076 176 L CA 1.332 56.231 54.840 0.097 0.000 0.749 176 L CB -0.376 41.784 42.059 0.168 0.000 0.893 176 L HN 0.266 nan 8.230 nan 0.000 0.432 177 E N 0.005 120.196 120.200 -0.015 0.000 2.106 177 E HA -0.188 4.159 4.350 -0.006 0.000 0.192 177 E C 2.374 178.949 176.600 -0.041 0.000 0.984 177 E CA 0.830 57.217 56.400 -0.023 0.000 0.806 177 E CB -0.091 29.592 29.700 -0.029 0.000 0.750 177 E HN 0.468 nan 8.360 nan 0.000 0.458 178 L N 0.755 121.949 121.223 -0.048 0.000 2.043 178 L HA -0.234 4.103 4.340 -0.006 0.000 0.212 178 L C 2.325 179.160 176.870 -0.058 0.000 1.075 178 L CA 0.764 55.579 54.840 -0.042 0.000 0.752 178 L CB -0.379 41.657 42.059 -0.040 0.000 0.891 178 L HN 0.219 nan 8.230 nan 0.000 0.432 179 I N -0.437 120.068 120.570 -0.109 0.000 2.333 179 I HA -0.199 3.968 4.170 -0.006 0.000 0.246 179 I C 2.462 178.461 176.117 -0.198 0.000 1.106 179 I CA 1.335 62.494 61.300 -0.235 0.000 1.411 179 I CB -0.919 36.758 38.000 -0.538 0.000 1.082 179 I HN 0.226 nan 8.210 nan 0.000 0.420 180 L N 0.734 121.863 121.223 -0.156 0.000 2.191 180 L HA -0.183 4.154 4.340 -0.006 0.000 0.212 180 L C 1.530 178.377 176.870 -0.038 0.000 1.103 180 L CA 1.068 55.848 54.840 -0.100 0.000 0.769 180 L CB -0.493 41.506 42.059 -0.099 0.000 0.908 180 L HN 0.302 nan 8.230 nan 0.000 0.438 181 N N -0.189 118.493 118.700 -0.030 0.000 2.280 181 N HA 0.007 4.744 4.740 -0.006 0.000 0.192 181 N C 0.365 175.875 175.510 0.001 0.000 1.109 181 N CA 0.146 53.194 53.050 -0.002 0.000 0.855 181 N CB 0.194 38.683 38.487 0.004 0.000 0.974 181 N HN 0.225 nan 8.380 nan 0.000 0.482 182 K N 2.385 122.782 120.400 -0.005 0.000 2.472 182 K HA 0.063 4.379 4.320 -0.006 0.000 0.280 182 K C -2.378 174.239 176.600 0.028 0.000 1.028 182 K CA -1.049 55.249 56.287 0.018 0.000 1.045 182 K CB 0.447 32.970 32.500 0.038 0.000 0.902 182 K HN -0.106 nan 8.250 nan 0.000 0.478 183 P HA 0.040 nan 4.420 nan 0.000 0.268 183 P C 0.116 177.436 177.300 0.033 0.000 1.204 183 P CA 0.507 63.623 63.100 0.026 0.000 0.768 183 P CB 0.824 32.538 31.700 0.022 0.000 0.842 184 G N 1.675 110.491 108.800 0.026 0.000 2.155 184 G HA2 -0.280 3.676 3.960 -0.006 0.000 0.257 184 G HA3 -0.280 3.676 3.960 -0.006 0.000 0.257 184 G C 0.012 174.934 174.900 0.036 0.000 0.983 184 G CA -0.187 44.928 45.100 0.024 0.000 0.676 184 G HN 0.617 nan 8.290 nan 0.000 0.528 185 L N 0.182 121.437 121.223 0.052 0.000 2.601 185 L HA 0.417 4.753 4.340 -0.006 0.000 0.277 185 L C 1.429 178.320 176.870 0.035 0.000 1.219 185 L CA 1.888 56.781 54.840 0.088 0.000 0.915 185 L CB 0.647 42.752 42.059 0.077 0.000 1.160 185 L HN 0.324 nan 8.230 nan 0.000 0.494 186 K N 3.024 123.431 120.400 0.012 0.000 2.286 186 K HA 0.165 4.481 4.320 -0.006 0.000 0.203 186 K C -0.271 176.132 176.600 -0.328 0.000 1.078 186 K CA 0.099 56.256 56.287 -0.216 0.000 0.957 186 K CB 0.271 32.562 32.500 -0.347 0.000 1.018 186 K HN 0.717 nan 8.250 nan 0.000 0.484 187 H N 1.405 120.587 119.070 0.187 0.000 2.708 187 H HA 0.206 4.758 4.556 -0.005 0.000 0.320 187 H C -1.040 174.538 175.328 0.416 0.000 0.991 187 H CA -0.660 55.516 56.048 0.214 0.000 1.243 187 H CB 1.414 31.240 29.762 0.108 0.000 1.446 187 H HN 0.057 nan 8.280 nan 0.000 0.502 188 K N 4.062 124.666 120.400 0.341 0.000 2.414 188 K HA 0.068 4.384 4.320 -0.006 0.000 0.272 188 K C -2.231 174.545 176.600 0.293 0.000 0.993 188 K CA -1.288 55.131 56.287 0.220 0.000 0.964 188 K CB 0.347 32.911 32.500 0.107 0.000 0.925 188 K HN 0.321 nan 8.250 nan 0.000 0.487 189 P HA -0.065 nan 4.420 nan 0.000 0.268 189 P C 0.435 177.785 177.300 0.083 0.000 1.204 189 P CA 0.033 63.185 63.100 0.086 0.000 0.768 189 P CB 0.704 32.209 31.700 -0.326 0.000 0.842 190 V N 0.195 120.185 119.914 0.127 0.000 3.590 190 V HA 0.211 4.327 4.120 -0.006 0.000 0.265 190 V C 0.643 176.775 176.094 0.064 0.000 1.239 190 V CA 0.664 63.017 62.300 0.088 0.000 1.117 190 V CB -0.096 31.789 31.823 0.103 0.000 0.818 190 V HN 0.589 nan 8.190 nan 0.000 0.451 191 S N 0.826 116.561 115.700 0.059 0.000 2.541 191 S HA 0.623 5.090 4.470 -0.006 0.000 0.271 191 S C -1.518 173.095 174.600 0.021 0.000 1.133 191 S CA -0.584 57.649 58.200 0.054 0.000 0.876 191 S CB 1.868 65.123 63.200 0.092 0.000 1.105 191 S HN 0.507 nan 8.310 nan 0.000 0.470 192 N N 2.591 121.314 118.700 0.038 0.000 2.448 192 N HA 0.277 5.013 4.740 -0.006 0.000 0.279 192 N C -1.303 174.266 175.510 0.098 0.000 1.025 192 N CA -0.328 52.746 53.050 0.040 0.000 0.898 192 N CB 1.783 40.305 38.487 0.057 0.000 1.303 192 N HN 0.733 nan 8.380 nan 0.000 0.495 193 Q N 3.279 123.161 119.800 0.137 0.000 2.349 193 Q HA 0.516 4.852 4.340 -0.006 0.000 0.254 193 Q C -0.807 175.355 176.000 0.271 0.000 0.980 193 Q CA -0.596 55.335 55.803 0.214 0.000 0.924 193 Q CB 0.584 29.479 28.738 0.261 0.000 1.209 193 Q HN 0.504 nan 8.270 nan 0.000 0.445 194 V N 0.339 120.311 119.914 0.097 0.000 3.102 194 V HA 0.520 4.637 4.120 -0.006 0.000 0.312 194 V C -0.495 175.190 176.094 -0.682 0.000 1.135 194 V CA -1.266 60.941 62.300 -0.156 0.000 1.022 194 V CB 1.713 33.540 31.823 0.008 0.000 1.056 194 V HN 0.824 nan 8.190 nan 0.000 0.436 195 E N 0.303 119.837 120.200 -1.110 0.000 2.376 195 E HA 0.386 4.733 4.350 -0.006 0.000 0.266 195 E C -1.036 175.419 176.600 -0.242 0.000 1.009 195 E CA -0.052 55.866 56.400 -0.803 0.000 0.902 195 E CB 0.888 30.263 29.700 -0.542 0.000 0.972 195 E HN 0.973 nan 8.360 nan 0.000 0.439 196 C N 5.382 124.606 119.300 -0.127 0.000 2.989 196 C HA 0.565 5.022 4.460 -0.006 0.000 0.397 196 C C -1.850 173.145 174.990 0.008 0.000 1.022 196 C CA -0.329 58.626 59.018 -0.105 0.000 1.232 196 C CB 0.133 27.854 27.740 -0.032 0.000 1.638 196 C HN 1.071 nan 8.230 nan 0.000 0.534 197 H N 2.229 121.413 119.070 0.190 0.000 2.904 197 H HA 0.433 4.985 4.556 -0.006 0.000 0.290 197 H C -3.003 172.412 175.328 0.145 0.000 1.437 197 H CA -1.144 55.009 56.048 0.174 0.000 1.147 197 H CB -0.042 29.806 29.762 0.144 0.000 1.824 197 H HN 0.078 nan 8.280 nan 0.000 0.505 198 P HA -0.137 nan 4.420 nan 0.000 0.221 198 P C 0.422 177.890 177.300 0.281 0.000 1.145 198 P CA 1.350 64.459 63.100 0.014 0.000 0.795 198 P CB 0.014 31.599 31.700 -0.193 0.000 0.775 199 Y N -3.080 117.451 120.300 0.385 0.000 2.500 199 Y HA 0.274 4.821 4.550 -0.006 0.000 0.270 199 Y C 0.699 176.714 175.900 0.191 0.000 1.134 199 Y CA -0.413 57.828 58.100 0.234 0.000 1.293 199 Y CB -0.300 38.277 38.460 0.196 0.000 1.063 199 Y HN -0.099 nan 8.280 nan 0.000 0.534 200 F N 0.684 120.608 119.950 -0.042 0.000 2.872 200 F HA 0.219 4.743 4.527 -0.006 0.000 0.365 200 F C 0.956 176.608 175.800 -0.246 0.000 1.296 200 F CA -0.864 56.984 58.000 -0.253 0.000 1.199 200 F CB 0.328 39.076 39.000 -0.420 0.000 1.687 200 F HN -0.125 nan 8.300 nan 0.000 0.604 201 T N -1.508 112.898 114.554 -0.247 0.000 3.113 201 T HA -0.010 4.336 4.350 -0.006 0.000 0.256 201 T C 0.644 175.220 174.700 -0.208 0.000 1.131 201 T CA 0.356 62.391 62.100 -0.108 0.000 1.074 201 T CB -0.134 68.747 68.868 0.023 0.000 0.944 201 T HN 0.502 nan 8.240 nan 0.000 0.516 202 Q N 0.310 119.832 119.800 -0.463 0.000 2.463 202 Q HA -0.114 4.223 4.340 -0.006 0.000 0.299 202 Q C -1.733 174.128 176.000 -0.231 0.000 1.353 202 Q CA 0.893 56.472 55.803 -0.373 0.000 0.828 202 Q CB -1.839 26.786 28.738 -0.189 0.000 1.157 202 Q HN 0.497 nan 8.270 nan 0.000 0.436 203 P HA -0.174 nan 4.420 nan 0.000 0.215 203 P C 1.232 178.411 177.300 -0.203 0.000 1.157 203 P CA 1.255 64.253 63.100 -0.170 0.000 0.868 203 P CB 0.071 31.676 31.700 -0.159 0.000 0.788 204 K N -1.013 119.192 120.400 -0.325 0.000 2.062 204 K HA -0.056 4.261 4.320 -0.006 0.000 0.205 204 K C 2.154 178.526 176.600 -0.381 0.000 1.051 204 K CA 0.729 56.677 56.287 -0.565 0.000 0.941 204 K CB -0.733 31.073 32.500 -1.157 0.000 0.719 204 K HN 0.033 nan 8.250 nan 0.000 0.440 205 L N 1.463 122.603 121.223 -0.138 0.000 2.093 205 L HA -0.108 4.229 4.340 -0.006 0.000 0.208 205 L C 2.066 179.026 176.870 0.150 0.000 1.085 205 L CA 1.177 56.117 54.840 0.167 0.000 0.755 205 L CB -0.472 41.693 42.059 0.177 0.000 0.904 205 L HN 0.064 nan 8.230 nan 0.000 0.435 206 L N -0.111 121.129 121.223 0.030 0.000 2.017 206 L HA -0.231 4.106 4.340 -0.006 0.000 0.208 206 L C 2.546 179.439 176.870 0.037 0.000 1.073 206 L CA 1.994 56.846 54.840 0.020 0.000 0.745 206 L CB -0.921 41.116 42.059 -0.037 0.000 0.894 206 L HN 0.327 nan 8.230 nan 0.000 0.432 207 K N -1.355 119.055 120.400 0.016 0.000 2.057 207 K HA -0.252 4.065 4.320 -0.006 0.000 0.207 207 K C 2.267 178.931 176.600 0.105 0.000 1.049 207 K CA 1.860 58.162 56.287 0.025 0.000 0.931 207 K CB -0.442 32.050 32.500 -0.013 0.000 0.714 207 K HN 0.349 nan 8.250 nan 0.000 0.440 208 F N 1.437 121.422 119.950 0.059 0.000 2.102 208 F HA -0.275 4.248 4.527 -0.006 0.000 0.298 208 F C 2.255 178.186 175.800 0.218 0.000 1.105 208 F CA 1.511 59.619 58.000 0.180 0.000 1.239 208 F CB -0.543 38.614 39.000 0.262 0.000 0.991 208 F HN 0.083 nan 8.300 nan 0.000 0.474 209 C N 0.444 119.832 119.300 0.146 0.000 2.429 209 C HA -0.190 4.267 4.460 -0.006 0.000 0.277 209 C C 2.708 177.678 174.990 -0.033 0.000 1.262 209 C CA 1.264 60.299 59.018 0.028 0.000 1.733 209 C CB -1.312 26.483 27.740 0.092 0.000 2.010 209 C HN 0.563 nan 8.230 nan 0.000 0.483 210 Q N 0.267 120.053 119.800 -0.025 0.000 2.096 210 Q HA -0.265 4.071 4.340 -0.006 0.000 0.204 210 Q C 2.201 178.136 176.000 -0.107 0.000 0.982 210 Q CA 1.649 57.420 55.803 -0.053 0.000 0.850 210 Q CB -0.281 28.430 28.738 -0.046 0.000 0.901 210 Q HN 0.723 nan 8.270 nan 0.000 0.422 211 Q N -0.472 119.235 119.800 -0.155 0.000 2.291 211 Q HA -0.162 4.175 4.340 -0.006 0.000 0.206 211 Q C 0.510 176.213 176.000 -0.496 0.000 0.976 211 Q CA 1.046 56.669 55.803 -0.300 0.000 0.875 211 Q CB 0.067 28.602 28.738 -0.339 0.000 0.927 211 Q HN 0.548 nan 8.270 nan 0.000 0.450 212 H N -0.254 118.637 119.070 -0.299 0.000 2.486 212 H HA 0.095 4.648 4.556 -0.006 0.000 0.284 212 H C -0.816 174.422 175.328 -0.150 0.000 1.103 212 H CA -0.287 55.607 56.048 -0.257 0.000 1.089 212 H CB 0.559 30.085 29.762 -0.393 0.000 1.603 212 H HN 0.107 nan 8.280 nan 0.000 0.557 213 D N 0.640 121.009 120.400 -0.052 0.000 2.772 213 D HA -0.185 4.451 4.640 -0.006 0.000 0.233 213 D C -0.417 175.881 176.300 -0.004 0.000 1.143 213 D CA 0.742 54.726 54.000 -0.027 0.000 0.700 213 D CB -1.420 39.367 40.800 -0.021 0.000 1.076 213 D HN 0.497 nan 8.370 nan 0.000 0.430 214 I N 0.240 120.807 120.570 -0.004 0.000 2.378 214 I HA 0.250 4.417 4.170 -0.006 0.000 0.291 214 I C 0.712 176.836 176.117 0.012 0.000 0.992 214 I CA -1.029 60.276 61.300 0.008 0.000 1.154 214 I CB 1.990 39.994 38.000 0.006 0.000 1.315 214 I HN -0.310 nan 8.210 nan 0.000 0.448 215 V N 6.666 126.591 119.914 0.019 0.000 2.546 215 V HA 0.293 4.410 4.120 -0.006 0.000 0.284 215 V C 0.448 176.561 176.094 0.033 0.000 1.050 215 V CA -0.456 61.854 62.300 0.017 0.000 0.981 215 V CB 1.629 33.459 31.823 0.013 0.000 0.990 215 V HN 0.437 nan 8.190 nan 0.000 0.474 216 I N 3.549 124.136 120.570 0.027 0.000 2.365 216 I HA 0.258 4.425 4.170 -0.006 0.000 0.291 216 I C 0.412 176.560 176.117 0.052 0.000 1.004 216 I CA 0.169 61.494 61.300 0.043 0.000 1.311 216 I CB 1.706 39.724 38.000 0.030 0.000 1.401 216 I HN 0.580 nan 8.210 nan 0.000 0.491 217 T N 5.879 120.483 114.554 0.085 0.000 2.749 217 T HA 0.428 4.775 4.350 -0.006 0.000 0.287 217 T C 0.272 175.039 174.700 0.112 0.000 0.970 217 T CA -0.454 61.715 62.100 0.115 0.000 0.980 217 T CB 1.247 70.218 68.868 0.171 0.000 0.924 217 T HN 0.682 nan 8.240 nan 0.000 0.456 218 A N 4.415 127.292 122.820 0.095 0.000 2.437 218 A HA 0.499 4.815 4.320 -0.006 0.000 0.303 218 A C 0.017 177.699 177.584 0.163 0.000 1.324 218 A CA -0.610 51.476 52.037 0.083 0.000 0.983 218 A CB -0.667 18.379 19.000 0.077 0.000 1.142 218 A HN 0.808 nan 8.150 nan 0.000 0.541 219 Y N 1.508 121.881 120.300 0.121 0.000 2.299 219 Y HA 0.435 4.982 4.550 -0.005 0.000 0.335 219 Y C 0.668 176.647 175.900 0.132 0.000 1.287 219 Y CA -1.031 57.135 58.100 0.111 0.000 1.424 219 Y CB 0.016 38.537 38.460 0.103 0.000 1.326 219 Y HN 0.724 nan 8.280 nan 0.000 0.567 220 S N 1.742 117.694 115.700 0.419 0.000 3.410 220 S HA -0.130 4.336 4.470 -0.006 0.000 0.369 220 S C -1.796 172.948 174.600 0.241 0.000 0.961 220 S CA 0.665 59.029 58.200 0.273 0.000 1.248 220 S CB -1.315 62.086 63.200 0.336 0.000 0.914 220 S HN 0.843 nan 8.310 nan 0.000 0.497 221 P HA 0.055 nan 4.420 nan 0.000 0.233 221 P C 0.751 178.122 177.300 0.118 0.000 1.167 221 P CA 0.583 63.796 63.100 0.188 0.000 0.770 221 P CB 0.047 31.830 31.700 0.138 0.000 0.837 222 L N -1.443 119.801 121.223 0.035 0.000 2.700 222 L HA 0.399 4.736 4.340 -0.006 0.000 0.234 222 L C 1.250 178.009 176.870 -0.186 0.000 1.156 222 L CA 0.378 55.186 54.840 -0.053 0.000 0.946 222 L CB -0.635 41.397 42.059 -0.045 0.000 1.216 222 L HN 0.044 nan 8.230 nan 0.000 0.493 223 G N 1.130 109.783 108.800 -0.244 0.000 2.137 223 G HA2 -0.298 3.659 3.960 -0.006 0.000 0.237 223 G HA3 -0.298 3.659 3.960 -0.006 0.000 0.237 223 G C 0.344 174.858 174.900 -0.642 0.000 1.002 223 G CA 0.615 45.369 45.100 -0.576 0.000 0.702 223 G HN 0.662 nan 8.290 nan 0.000 0.515 224 T N -4.654 109.729 114.554 -0.285 0.000 0.541 224 T HA 0.066 4.412 4.350 -0.006 0.000 0.774 224 T C 1.377 175.969 174.700 -0.180 0.000 0.992 224 T CA 1.117 63.108 62.100 -0.183 0.000 4.077 224 T CB -1.347 67.424 68.868 -0.162 0.000 2.303 224 T HN 2.019 nan 8.240 nan 0.000 0.398 225 S N 0.599 116.245 115.700 -0.091 0.000 2.603 225 S HA 0.147 4.614 4.470 -0.006 0.000 0.220 225 S C 1.109 175.673 174.600 -0.061 0.000 0.967 225 S CA 0.629 58.791 58.200 -0.064 0.000 0.920 225 S CB -0.657 62.539 63.200 -0.006 0.000 0.773 225 S HN 1.184 nan 8.310 nan 0.000 0.529 226 R N 0.676 121.125 120.500 -0.085 0.000 3.418 226 R HA -0.103 4.234 4.340 -0.006 0.000 0.274 226 R C -0.826 175.477 176.300 0.006 0.000 1.108 226 R CA 0.567 56.625 56.100 -0.070 0.000 0.741 226 R CB -2.511 27.729 30.300 -0.100 0.000 1.223 226 R HN 0.546 nan 8.270 nan 0.000 0.434 227 N N 1.403 120.140 118.700 0.061 0.000 2.430 227 N HA 0.127 4.863 4.740 -0.006 0.000 0.265 227 N C -1.556 173.996 175.510 0.070 0.000 1.100 227 N CA -2.125 50.981 53.050 0.094 0.000 0.961 227 N CB 1.181 39.791 38.487 0.204 0.000 1.075 227 N HN -0.095 nan 8.380 nan 0.000 0.478 228 P HA 0.034 nan 4.420 nan 0.000 0.230 228 P C 1.290 178.542 177.300 -0.081 0.000 1.158 228 P CA 0.674 63.768 63.100 -0.011 0.000 0.769 228 P CB 0.341 32.030 31.700 -0.018 0.000 0.807 229 I N -2.644 117.836 120.570 -0.150 0.000 2.315 229 I HA -0.152 4.015 4.170 -0.006 0.000 0.248 229 I C 1.593 177.362 176.117 -0.580 0.000 1.117 229 I CA 1.656 62.706 61.300 -0.417 0.000 1.404 229 I CB -0.349 37.316 38.000 -0.559 0.000 1.071 229 I HN 0.017 nan 8.210 nan 0.000 0.419 230 W N -1.284 119.980 121.300 -0.060 0.000 2.901 230 W HA 0.308 4.965 4.660 -0.006 0.000 0.281 230 W C 0.304 176.807 176.519 -0.028 0.000 1.167 230 W CA -0.145 57.152 57.345 -0.080 0.000 1.506 230 W CB 0.325 29.716 29.460 -0.114 0.000 0.985 230 W HN -0.366 nan 8.180 nan 0.000 0.590 231 V N 2.188 122.214 119.914 0.187 0.000 2.435 231 V HA 0.133 4.250 4.120 -0.006 0.000 0.290 231 V C 0.002 176.185 176.094 0.148 0.000 1.030 231 V CA -0.890 61.517 62.300 0.177 0.000 0.881 231 V CB 1.370 33.268 31.823 0.123 0.000 0.983 231 V HN -0.098 nan 8.190 nan 0.000 0.445 232 N N 3.978 122.794 118.700 0.194 0.000 2.543 232 N HA -0.015 4.722 4.740 -0.006 0.000 0.289 232 N C 0.874 176.519 175.510 0.225 0.000 1.223 232 N CA 0.045 53.193 53.050 0.163 0.000 1.080 232 N CB 0.581 39.136 38.487 0.113 0.000 1.450 232 N HN 0.562 nan 8.380 nan 0.000 0.501 233 V N 0.611 120.613 119.914 0.147 0.000 3.510 233 V HA -0.057 4.060 4.120 -0.006 0.000 0.270 233 V C 1.903 178.070 176.094 0.122 0.000 1.201 233 V CA 1.103 63.486 62.300 0.137 0.000 1.166 233 V CB -1.128 30.738 31.823 0.072 0.000 0.825 233 V HN 0.585 nan 8.190 nan 0.000 0.484 234 S N -0.484 115.275 115.700 0.098 0.000 2.453 234 S HA -0.013 4.454 4.470 -0.006 0.000 0.231 234 S C 1.265 175.908 174.600 0.072 0.000 1.005 234 S CA 0.877 59.114 58.200 0.063 0.000 0.949 234 S CB -0.404 62.816 63.200 0.034 0.000 0.774 234 S HN 0.547 nan 8.310 nan 0.000 0.510 235 S N 3.505 119.277 115.700 0.121 0.000 2.580 235 S HA 0.454 4.920 4.470 -0.006 0.000 0.274 235 S C -2.376 172.389 174.600 0.274 0.000 1.329 235 S CA -1.530 56.747 58.200 0.128 0.000 1.036 235 S CB 0.633 63.809 63.200 -0.039 0.000 0.919 235 S HN 0.366 nan 8.310 nan 0.000 0.515 236 P HA 0.323 nan 4.420 nan 0.000 0.276 236 P C -2.857 174.666 177.300 0.372 0.000 1.244 236 P CA -1.982 61.265 63.100 0.245 0.000 0.801 236 P CB -0.623 31.183 31.700 0.176 0.000 1.006 237 P HA 0.048 nan 4.420 nan 0.000 0.266 237 P C 1.014 178.369 177.300 0.091 0.000 1.215 237 P CA -0.104 63.042 63.100 0.075 0.000 0.763 237 P CB 0.145 31.850 31.700 0.010 0.000 0.806 238 L N 5.350 126.559 121.223 -0.023 0.000 2.042 238 L HA -0.179 4.158 4.340 -0.006 0.000 0.210 238 L C 1.626 178.379 176.870 -0.195 0.000 1.076 238 L CA 1.937 56.620 54.840 -0.262 0.000 0.749 238 L CB -0.863 40.959 42.059 -0.394 0.000 0.893 238 L HN 0.347 nan 8.230 nan 0.000 0.432 239 L N -0.640 120.503 121.223 -0.135 0.000 2.551 239 L HA -0.062 4.275 4.340 -0.006 0.000 0.228 239 L C 1.686 178.529 176.870 -0.045 0.000 1.153 239 L CA 0.317 55.102 54.840 -0.091 0.000 0.851 239 L CB -0.573 41.437 42.059 -0.081 0.000 0.959 239 L HN 0.220 nan 8.230 nan 0.000 0.451 240 K N -0.086 120.304 120.400 -0.017 0.000 2.374 240 K HA 0.069 4.386 4.320 -0.006 0.000 0.196 240 K C -0.050 176.573 176.600 0.039 0.000 1.023 240 K CA -0.032 56.264 56.287 0.013 0.000 1.103 240 K CB -0.249 32.268 32.500 0.028 0.000 0.848 240 K HN 0.214 nan 8.250 nan 0.000 0.528 241 D N 0.556 120.983 120.400 0.045 0.000 2.531 241 D HA 0.003 4.640 4.640 -0.006 0.000 0.239 241 D C 1.213 177.545 176.300 0.052 0.000 1.144 241 D CA 0.131 54.186 54.000 0.092 0.000 0.869 241 D CB 0.994 41.845 40.800 0.085 0.000 1.160 241 D HN 0.148 nan 8.370 nan 0.000 0.484 242 A N 3.866 126.721 122.820 0.059 0.000 1.865 242 A HA -0.204 4.113 4.320 -0.006 0.000 0.217 242 A C 1.906 179.506 177.584 0.026 0.000 1.191 242 A CA 1.242 53.300 52.037 0.035 0.000 0.623 242 A CB -0.714 18.306 19.000 0.033 0.000 0.826 242 A HN 0.680 nan 8.150 nan 0.000 0.444 243 L N -0.186 121.058 121.223 0.034 0.000 2.017 243 L HA -0.087 4.249 4.340 -0.006 0.000 0.208 243 L C 2.312 179.192 176.870 0.017 0.000 1.073 243 L CA 1.692 56.547 54.840 0.025 0.000 0.745 243 L CB -0.623 41.452 42.059 0.028 0.000 0.894 243 L HN 0.416 nan 8.230 nan 0.000 0.432 244 L N -0.377 120.852 121.223 0.009 0.000 2.079 244 L HA -0.230 4.107 4.340 -0.006 0.000 0.210 244 L C 2.351 179.224 176.870 0.005 0.000 1.081 244 L CA 1.360 56.198 54.840 -0.004 0.000 0.752 244 L CB -0.794 41.243 42.059 -0.036 0.000 0.896 244 L HN 0.426 nan 8.230 nan 0.000 0.433 245 N N -0.417 118.285 118.700 0.002 0.000 2.216 245 N HA -0.134 4.602 4.740 -0.006 0.000 0.183 245 N C 2.130 177.640 175.510 -0.001 0.000 1.017 245 N CA 1.620 54.669 53.050 -0.002 0.000 0.861 245 N CB 0.017 38.503 38.487 -0.002 0.000 0.986 245 N HN 0.376 nan 8.380 nan 0.000 0.428 246 S N 1.294 116.995 115.700 0.003 0.000 2.383 246 S HA 0.004 4.471 4.470 -0.006 0.000 0.227 246 S C 2.160 176.762 174.600 0.003 0.000 1.026 246 S CA 0.408 58.607 58.200 -0.003 0.000 0.981 246 S CB -0.568 62.631 63.200 -0.001 0.000 0.818 246 S HN 0.199 nan 8.310 nan 0.000 0.472 247 L N 1.331 122.571 121.223 0.028 0.000 2.083 247 L HA -0.013 4.324 4.340 -0.006 0.000 0.209 247 L C 3.011 179.939 176.870 0.097 0.000 1.083 247 L CA 1.289 56.174 54.840 0.075 0.000 0.752 247 L CB -1.284 40.839 42.059 0.107 0.000 0.899 247 L HN 0.563 nan 8.230 nan 0.000 0.433 248 G N -0.044 108.784 108.800 0.046 0.000 2.422 248 G HA2 -0.239 3.718 3.960 -0.006 0.000 0.218 248 G HA3 -0.239 3.718 3.960 -0.006 0.000 0.218 248 G C 1.673 176.560 174.900 -0.021 0.000 1.146 248 G CA 0.459 45.565 45.100 0.011 0.000 0.769 248 G HN 0.319 nan 8.290 nan 0.000 0.547 249 K N 0.131 120.511 120.400 -0.033 0.000 2.147 249 K HA -0.029 4.288 4.320 -0.006 0.000 0.205 249 K C 2.634 179.166 176.600 -0.114 0.000 1.049 249 K CA 0.674 56.924 56.287 -0.061 0.000 0.936 249 K CB -0.127 32.343 32.500 -0.050 0.000 0.722 249 K HN 0.201 nan 8.250 nan 0.000 0.446 250 R N -0.442 119.958 120.500 -0.166 0.000 2.159 250 R HA -0.141 4.196 4.340 -0.006 0.000 0.237 250 R C 0.961 176.916 176.300 -0.575 0.000 1.131 250 R CA 1.353 57.218 56.100 -0.391 0.000 0.982 250 R CB -0.054 29.925 30.300 -0.536 0.000 0.868 250 R HN 0.330 nan 8.270 nan 0.000 0.453 251 Y N -1.215 119.003 120.300 -0.136 0.000 2.588 251 Y HA 0.192 4.739 4.550 -0.005 0.000 0.247 251 Y C 0.195 175.954 175.900 -0.235 0.000 1.157 251 Y CA -0.706 57.267 58.100 -0.212 0.000 1.215 251 Y CB 0.497 38.706 38.460 -0.418 0.000 1.245 251 Y HN -0.020 nan 8.280 nan 0.000 0.534 252 N N 1.324 119.979 118.700 -0.076 0.000 2.740 252 N HA -0.190 4.547 4.740 -0.006 0.000 0.248 252 N C -1.154 174.286 175.510 -0.118 0.000 1.062 252 N CA 0.568 53.571 53.050 -0.078 0.000 0.704 252 N CB -0.587 37.867 38.487 -0.056 0.000 0.968 252 N HN 0.101 nan 8.380 nan 0.000 0.547 253 K N -0.453 119.855 120.400 -0.153 0.000 2.350 253 K HA 0.539 4.856 4.320 -0.006 0.000 0.241 253 K C 0.614 177.151 176.600 -0.105 0.000 0.994 253 K CA -0.363 55.803 56.287 -0.202 0.000 0.839 253 K CB 1.053 33.276 32.500 -0.462 0.000 1.244 253 K HN 0.305 nan 8.250 nan 0.000 0.443 254 T N -2.486 112.025 114.554 -0.072 0.000 2.824 254 T HA 0.358 4.705 4.350 -0.006 0.000 0.277 254 T C 1.430 176.115 174.700 -0.025 0.000 0.975 254 T CA -0.094 61.983 62.100 -0.038 0.000 0.966 254 T CB 1.100 69.955 68.868 -0.022 0.000 1.054 254 T HN 0.465 nan 8.240 nan 0.000 0.533 255 A N 0.790 123.599 122.820 -0.019 0.000 1.908 255 A HA 0.102 4.418 4.320 -0.006 0.000 0.218 255 A C 2.650 180.227 177.584 -0.011 0.000 1.181 255 A CA 2.101 54.128 52.037 -0.017 0.000 0.627 255 A CB -1.632 17.349 19.000 -0.031 0.000 0.818 255 A HN 1.254 nan 8.150 nan 0.000 0.445 256 A N -0.768 122.045 122.820 -0.012 0.000 1.877 256 A HA -0.239 4.078 4.320 -0.006 0.000 0.216 256 A C 2.120 179.717 177.584 0.021 0.000 1.186 256 A CA 1.752 53.789 52.037 -0.001 0.000 0.620 256 A CB -0.621 18.379 19.000 0.000 0.000 0.822 256 A HN 0.659 nan 8.150 nan 0.000 0.443 257 Q N -0.762 119.052 119.800 0.023 0.000 2.124 257 Q HA -0.107 4.229 4.340 -0.006 0.000 0.202 257 Q C 1.969 178.058 176.000 0.148 0.000 0.977 257 Q CA 1.167 57.006 55.803 0.060 0.000 0.850 257 Q CB -0.226 28.526 28.738 0.023 0.000 0.901 257 Q HN 0.602 nan 8.270 nan 0.000 0.429 258 I N -0.099 120.543 120.570 0.119 0.000 2.252 258 I HA -0.198 3.969 4.170 -0.006 0.000 0.245 258 I C 2.254 178.454 176.117 0.139 0.000 1.102 258 I CA 1.020 62.425 61.300 0.176 0.000 1.385 258 I CB -0.947 37.117 38.000 0.108 0.000 1.064 258 I HN 0.071 nan 8.210 nan 0.000 0.414 259 V N 1.060 121.024 119.914 0.084 0.000 2.407 259 V HA -0.249 3.868 4.120 -0.006 0.000 0.248 259 V C 2.550 178.728 176.094 0.141 0.000 1.055 259 V CA 1.507 63.865 62.300 0.097 0.000 1.049 259 V CB -0.332 31.509 31.823 0.031 0.000 0.662 259 V HN 0.318 nan 8.190 nan 0.000 0.455 260 L N -0.756 120.509 121.223 0.069 0.000 2.072 260 L HA -0.106 4.231 4.340 -0.006 0.000 0.205 260 L C 2.679 179.513 176.870 -0.060 0.000 1.079 260 L CA 1.397 56.242 54.840 0.007 0.000 0.752 260 L CB -0.567 41.467 42.059 -0.042 0.000 0.906 260 L HN 0.226 nan 8.230 nan 0.000 0.436 261 R N 0.443 120.895 120.500 -0.080 0.000 2.091 261 R HA -0.241 4.095 4.340 -0.006 0.000 0.238 261 R C 2.199 178.430 176.300 -0.115 0.000 1.136 261 R CA 1.653 57.622 56.100 -0.219 0.000 0.959 261 R CB -0.840 29.242 30.300 -0.363 0.000 0.856 261 R HN 0.260 nan 8.270 nan 0.000 0.437 262 F N 1.085 120.971 119.950 -0.105 0.000 2.065 262 F HA -0.259 4.265 4.527 -0.006 0.000 0.298 262 F C 1.783 177.541 175.800 -0.069 0.000 1.112 262 F CA 2.107 60.065 58.000 -0.070 0.000 1.212 262 F CB -0.635 38.351 39.000 -0.024 0.000 0.975 262 F HN 0.109 nan 8.300 nan 0.000 0.476 263 N N 1.053 119.627 118.700 -0.210 0.000 2.142 263 N HA -0.141 4.595 4.740 -0.006 0.000 0.186 263 N C 2.050 177.405 175.510 -0.259 0.000 1.023 263 N CA 1.855 54.707 53.050 -0.331 0.000 0.852 263 N CB -0.537 37.908 38.487 -0.069 0.000 0.998 263 N HN 0.656 nan 8.380 nan 0.000 0.424 264 I N -0.767 119.693 120.570 -0.184 0.000 2.394 264 I HA -0.151 4.015 4.170 -0.006 0.000 0.251 264 I C 2.145 178.160 176.117 -0.170 0.000 1.136 264 I CA 1.238 62.448 61.300 -0.150 0.000 1.425 264 I CB -0.402 37.511 38.000 -0.145 0.000 1.079 264 I HN -0.014 nan 8.210 nan 0.000 0.425 265 Q N 1.784 121.450 119.800 -0.224 0.000 2.291 265 Q HA -0.098 4.239 4.340 -0.006 0.000 0.205 265 Q C 1.682 177.560 176.000 -0.203 0.000 0.970 265 Q CA 1.124 56.805 55.803 -0.203 0.000 0.876 265 Q CB 0.063 28.676 28.738 -0.208 0.000 0.935 265 Q HN 0.683 nan 8.270 nan 0.000 0.455 266 R N -1.743 118.594 120.500 -0.272 0.000 2.515 266 R HA 0.286 4.623 4.340 -0.006 0.000 0.294 266 R C 0.615 176.816 176.300 -0.165 0.000 1.021 266 R CA 0.474 56.434 56.100 -0.234 0.000 1.081 266 R CB 0.220 30.323 30.300 -0.329 0.000 1.263 266 R HN 0.135 nan 8.270 nan 0.000 0.557 267 G N 0.775 109.497 108.800 -0.131 0.000 2.147 267 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.244 267 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.244 267 G C -0.088 174.768 174.900 -0.073 0.000 1.005 267 G CA 0.138 45.188 45.100 -0.084 0.000 0.713 267 G HN 0.215 nan 8.290 nan 0.000 0.515 268 V N 1.024 120.880 119.914 -0.097 0.000 2.383 268 V HA 0.466 4.583 4.120 -0.006 0.000 0.275 268 V C 1.084 177.161 176.094 -0.028 0.000 1.036 268 V CA -0.750 61.512 62.300 -0.063 0.000 0.889 268 V CB 1.720 33.489 31.823 -0.090 0.000 0.985 268 V HN 0.260 nan 8.190 nan 0.000 0.459 269 V N 6.385 126.308 119.914 0.015 0.000 2.715 269 V HA 0.233 4.350 4.120 -0.006 0.000 0.299 269 V C 0.187 176.320 176.094 0.065 0.000 1.054 269 V CA -0.028 62.306 62.300 0.056 0.000 1.077 269 V CB 1.439 33.321 31.823 0.099 0.000 0.972 269 V HN 0.750 nan 8.190 nan 0.000 0.484 270 V N 3.952 123.903 119.914 0.060 0.000 2.604 270 V HA 0.700 4.817 4.120 -0.006 0.000 0.305 270 V C -0.290 175.842 176.094 0.063 0.000 1.043 270 V CA -0.693 61.644 62.300 0.062 0.000 0.888 270 V CB 1.661 33.504 31.823 0.034 0.000 0.995 270 V HN 0.783 nan 8.190 nan 0.000 0.429 271 I N 1.203 121.822 120.570 0.081 0.000 2.954 271 I HA 0.521 4.687 4.170 -0.006 0.000 0.312 271 I C -2.528 173.647 176.117 0.096 0.000 1.391 271 I CA -1.910 59.424 61.300 0.057 0.000 0.906 271 I CB 1.114 39.135 38.000 0.035 0.000 2.079 271 I HN 0.395 nan 8.210 nan 0.000 0.618 272 P HA -0.011 nan 4.420 nan 0.000 0.267 272 P C -0.549 176.804 177.300 0.089 0.000 1.205 272 P CA 0.103 63.264 63.100 0.102 0.000 0.765 272 P CB 1.118 32.888 31.700 0.116 0.000 0.828 273 K N 2.444 122.863 120.400 0.032 0.000 2.201 273 K HA 0.380 4.696 4.320 -0.006 0.000 0.278 273 K C -0.843 175.734 176.600 -0.037 0.000 1.027 273 K CA -0.282 55.991 56.287 -0.023 0.000 0.909 273 K CB 0.703 33.128 32.500 -0.125 0.000 1.062 273 K HN 0.432 nan 8.250 nan 0.000 0.465 274 S N 4.631 120.341 115.700 0.015 0.000 2.546 274 S HA 0.477 4.943 4.470 -0.006 0.000 0.272 274 S C -0.536 174.223 174.600 0.264 0.000 1.140 274 S CA -0.663 57.564 58.200 0.044 0.000 0.920 274 S CB 0.577 63.819 63.200 0.071 0.000 1.083 274 S HN 0.600 nan 8.310 nan 0.000 0.476 275 F N 2.994 122.914 119.950 -0.050 0.000 2.684 275 F HA 0.318 4.842 4.527 -0.005 0.000 0.298 275 F C 1.130 176.904 175.800 -0.043 0.000 1.120 275 F CA -0.623 57.342 58.000 -0.058 0.000 1.332 275 F CB 0.423 39.383 39.000 -0.066 0.000 0.986 275 F HN 0.489 nan 8.300 nan 0.000 0.524 276 N N 1.974 120.760 118.700 0.142 0.000 2.424 276 N HA 0.092 4.828 4.740 -0.006 0.000 0.271 276 N C 0.883 176.427 175.510 0.055 0.000 0.985 276 N CA -0.175 52.920 53.050 0.075 0.000 0.921 276 N CB 1.855 40.375 38.487 0.055 0.000 1.149 276 N HN 0.264 nan 8.380 nan 0.000 0.492 277 L N 4.471 125.714 121.223 0.034 0.000 1.997 277 L HA -0.184 4.153 4.340 -0.006 0.000 0.216 277 L C 1.807 178.705 176.870 0.046 0.000 1.074 277 L CA 1.962 56.818 54.840 0.027 0.000 0.763 277 L CB -0.244 41.824 42.059 0.015 0.000 0.890 277 L HN 0.568 nan 8.230 nan 0.000 0.434 278 E N -0.049 120.177 120.200 0.044 0.000 2.106 278 E HA -0.169 4.178 4.350 -0.006 0.000 0.192 278 E C 2.413 179.054 176.600 0.068 0.000 0.984 278 E CA 1.233 57.664 56.400 0.052 0.000 0.806 278 E CB -0.203 29.520 29.700 0.039 0.000 0.750 278 E HN 0.589 nan 8.360 nan 0.000 0.458 279 R N -0.089 120.450 120.500 0.067 0.000 2.127 279 R HA 0.133 4.470 4.340 -0.006 0.000 0.217 279 R C 2.544 178.915 176.300 0.120 0.000 1.074 279 R CA 0.370 56.516 56.100 0.077 0.000 0.991 279 R CB -0.149 30.184 30.300 0.055 0.000 0.895 279 R HN 0.167 nan 8.270 nan 0.000 0.450 280 I N 1.248 121.889 120.570 0.118 0.000 2.194 280 I HA -0.342 3.825 4.170 -0.006 0.000 0.246 280 I C 2.129 178.422 176.117 0.294 0.000 1.093 280 I CA 1.621 63.018 61.300 0.163 0.000 1.355 280 I CB -0.214 37.811 38.000 0.042 0.000 1.046 280 I HN 0.131 nan 8.210 nan 0.000 0.413 281 K N 0.377 120.903 120.400 0.210 0.000 2.057 281 K HA -0.223 4.094 4.320 -0.006 0.000 0.206 281 K C 2.095 178.830 176.600 0.225 0.000 1.050 281 K CA 1.449 57.875 56.287 0.232 0.000 0.935 281 K CB -0.209 32.382 32.500 0.151 0.000 0.715 281 K HN 0.329 nan 8.250 nan 0.000 0.439 282 E N 1.205 121.498 120.200 0.155 0.000 2.058 282 E HA -0.239 4.108 4.350 -0.006 0.000 0.194 282 E C 1.565 178.233 176.600 0.114 0.000 0.997 282 E CA 1.356 57.822 56.400 0.110 0.000 0.801 282 E CB 0.050 29.794 29.700 0.073 0.000 0.746 282 E HN 0.187 nan 8.360 nan 0.000 0.450 283 N N -0.246 118.551 118.700 0.161 0.000 2.289 283 N HA -0.140 4.597 4.740 -0.006 0.000 0.184 283 N C 1.288 176.850 175.510 0.086 0.000 1.016 283 N CA 0.740 53.874 53.050 0.141 0.000 0.872 283 N CB -0.325 38.294 38.487 0.221 0.000 0.973 283 N HN 0.238 nan 8.380 nan 0.000 0.433 284 F N 1.559 121.486 119.950 -0.039 0.000 2.615 284 F HA 0.113 4.637 4.527 -0.005 0.000 0.297 284 F C 0.576 176.294 175.800 -0.138 0.000 1.124 284 F CA 0.282 58.160 58.000 -0.202 0.000 1.451 284 F CB 0.173 39.060 39.000 -0.189 0.000 1.103 284 F HN -0.132 nan 8.300 nan 0.000 0.569 285 Q N 2.235 122.001 119.800 -0.057 0.000 3.254 285 Q HA 0.157 4.494 4.340 -0.006 0.000 0.315 285 Q C 0.714 176.635 176.000 -0.132 0.000 1.405 285 Q CA 0.341 56.104 55.803 -0.066 0.000 0.966 285 Q CB -0.910 27.856 28.738 0.046 0.000 1.706 285 Q HN 0.695 nan 8.270 nan 0.000 0.525 286 I N -4.731 115.553 120.570 -0.477 0.000 3.817 286 I HA 0.276 4.442 4.170 -0.006 0.000 0.325 286 I C -0.243 175.371 176.117 -0.837 0.000 1.550 286 I CA -0.228 60.765 61.300 -0.511 0.000 1.100 286 I CB 0.115 37.729 38.000 -0.643 0.000 1.216 286 I HN -0.101 nan 8.210 nan 0.000 0.481 287 F N 1.855 121.661 119.950 -0.240 0.000 2.682 287 F HA 0.193 4.717 4.527 -0.006 0.000 0.308 287 F C 1.334 177.058 175.800 -0.128 0.000 1.093 287 F CA -0.382 57.471 58.000 -0.245 0.000 1.244 287 F CB 0.225 39.065 39.000 -0.268 0.000 1.052 287 F HN 0.194 nan 8.300 nan 0.000 0.573 288 D N 0.041 120.501 120.400 0.099 0.000 2.424 288 D HA 0.112 4.749 4.640 -0.006 0.000 0.220 288 D C 0.036 176.465 176.300 0.214 0.000 1.150 288 D CA 0.036 54.119 54.000 0.138 0.000 0.831 288 D CB -0.529 40.354 40.800 0.138 0.000 0.981 288 D HN 0.216 nan 8.370 nan 0.000 0.500 289 F N -0.662 119.233 119.950 -0.091 0.000 2.779 289 F HA 0.708 5.232 4.527 -0.006 0.000 0.316 289 F C -1.438 174.236 175.800 -0.211 0.000 1.164 289 F CA -1.228 56.681 58.000 -0.152 0.000 0.924 289 F CB 1.035 39.893 39.000 -0.236 0.000 1.348 289 F HN -0.115 nan 8.300 nan 0.000 0.467 290 S N 0.765 116.207 115.700 -0.429 0.000 2.607 290 S HA 0.813 5.280 4.470 -0.006 0.000 0.273 290 S C -1.666 172.710 174.600 -0.372 0.000 1.148 290 S CA -1.009 56.880 58.200 -0.518 0.000 0.833 290 S CB 1.715 64.765 63.200 -0.249 0.000 1.130 290 S HN 0.908 nan 8.310 nan 0.000 0.470 291 L N 2.456 123.523 121.223 -0.261 0.000 2.307 291 L HA 0.515 4.852 4.340 -0.006 0.000 0.282 291 L C 1.079 177.961 176.870 0.019 0.000 1.051 291 L CA -0.678 54.125 54.840 -0.062 0.000 0.804 291 L CB 1.680 43.743 42.059 0.007 0.000 1.197 291 L HN 1.010 nan 8.230 nan 0.000 0.431 292 T N -2.016 112.603 114.554 0.109 0.000 2.748 292 T HA 0.064 4.411 4.350 -0.006 0.000 0.304 292 T C 1.015 175.755 174.700 0.067 0.000 1.041 292 T CA -0.661 61.492 62.100 0.089 0.000 1.033 292 T CB 0.928 69.864 68.868 0.114 0.000 0.995 292 T HN 0.533 nan 8.240 nan 0.000 0.536 293 E N 0.816 121.045 120.200 0.048 0.000 2.153 293 E HA -0.117 4.230 4.350 -0.006 0.000 0.194 293 E C 2.034 178.667 176.600 0.054 0.000 0.988 293 E CA 1.257 57.682 56.400 0.041 0.000 0.811 293 E CB -0.262 29.454 29.700 0.026 0.000 0.746 293 E HN 0.761 nan 8.360 nan 0.000 0.466 294 E N 0.895 121.129 120.200 0.056 0.000 2.072 294 E HA -0.134 4.212 4.350 -0.006 0.000 0.191 294 E C 1.961 178.602 176.600 0.068 0.000 0.985 294 E CA 0.956 57.388 56.400 0.054 0.000 0.801 294 E CB -0.119 29.610 29.700 0.048 0.000 0.750 294 E HN 0.343 nan 8.360 nan 0.000 0.452 295 E N -0.337 119.917 120.200 0.090 0.000 2.106 295 E HA -0.133 4.213 4.350 -0.006 0.000 0.192 295 E C 1.834 178.501 176.600 0.112 0.000 0.984 295 E CA 0.861 57.325 56.400 0.107 0.000 0.806 295 E CB -0.008 29.787 29.700 0.158 0.000 0.750 295 E HN 0.193 nan 8.360 nan 0.000 0.458 296 M N 0.600 120.280 119.600 0.134 0.000 2.159 296 M HA -0.149 4.327 4.480 -0.006 0.000 0.263 296 M C 1.909 178.317 176.300 0.180 0.000 1.063 296 M CA 1.557 56.986 55.300 0.215 0.000 1.110 296 M CB -0.594 32.101 32.600 0.159 0.000 1.374 296 M HN -0.006 nan 8.290 nan 0.000 0.411 297 K N 0.001 120.462 120.400 0.102 0.000 2.097 297 K HA -0.137 4.180 4.320 -0.006 0.000 0.205 297 K C 1.591 178.214 176.600 0.037 0.000 1.050 297 K CA 1.055 57.383 56.287 0.069 0.000 0.938 297 K CB -0.103 32.424 32.500 0.046 0.000 0.718 297 K HN 0.238 nan 8.250 nan 0.000 0.442 298 D N 1.087 121.506 120.400 0.032 0.000 2.123 298 D HA -0.160 4.477 4.640 -0.006 0.000 0.196 298 D C 1.854 178.131 176.300 -0.038 0.000 0.992 298 D CA 1.204 55.209 54.000 0.007 0.000 0.833 298 D CB -0.131 40.681 40.800 0.019 0.000 0.954 298 D HN 0.189 nan 8.370 nan 0.000 0.455 299 I N 0.933 121.448 120.570 -0.092 0.000 2.286 299 I HA -0.163 4.004 4.170 -0.006 0.000 0.245 299 I C 2.246 178.150 176.117 -0.355 0.000 1.104 299 I CA 0.770 61.892 61.300 -0.295 0.000 1.397 299 I CB -0.179 37.495 38.000 -0.543 0.000 1.072 299 I HN -0.064 nan 8.210 nan 0.000 0.417 300 E N 1.130 121.219 120.200 -0.185 0.000 2.130 300 E HA -0.248 4.099 4.350 -0.006 0.000 0.196 300 E C 2.191 178.772 176.600 -0.033 0.000 0.998 300 E CA 1.357 57.742 56.400 -0.025 0.000 0.806 300 E CB -0.210 29.559 29.700 0.116 0.000 0.738 300 E HN 0.528 nan 8.360 nan 0.000 0.459 301 A N 0.756 123.558 122.820 -0.030 0.000 2.209 301 A HA -0.050 4.266 4.320 -0.006 0.000 0.212 301 A C 1.946 179.523 177.584 -0.012 0.000 1.158 301 A CA 0.485 52.512 52.037 -0.016 0.000 0.742 301 A CB -0.350 18.645 19.000 -0.009 0.000 0.790 301 A HN 0.139 nan 8.150 nan 0.000 0.472 302 L N -0.386 120.831 121.223 -0.010 0.000 2.478 302 L HA -0.030 4.306 4.340 -0.006 0.000 0.223 302 L C 0.814 177.738 176.870 0.090 0.000 1.140 302 L CA -0.221 54.658 54.840 0.066 0.000 0.842 302 L CB -0.697 41.444 42.059 0.136 0.000 0.953 302 L HN 0.345 nan 8.230 nan 0.000 0.452 303 N N 1.608 120.331 118.700 0.038 0.000 2.365 303 N HA -0.108 4.629 4.740 -0.006 0.000 0.265 303 N C 0.665 176.169 175.510 -0.011 0.000 1.288 303 N CA 0.787 53.853 53.050 0.027 0.000 0.869 303 N CB 0.546 39.012 38.487 -0.036 0.000 1.071 303 N HN 0.136 nan 8.380 nan 0.000 0.480 304 K N 2.030 122.427 120.400 -0.005 0.000 2.354 304 K HA 0.154 4.470 4.320 -0.006 0.000 0.194 304 K C -0.216 176.386 176.600 0.003 0.000 1.038 304 K CA -0.305 55.946 56.287 -0.060 0.000 1.052 304 K CB 0.202 32.597 32.500 -0.175 0.000 0.861 304 K HN 0.519 nan 8.250 nan 0.000 0.535 305 N N 0.967 119.703 118.700 0.060 0.000 2.725 305 N HA -0.142 4.595 4.740 -0.006 0.000 0.249 305 N C -1.278 174.400 175.510 0.279 0.000 1.103 305 N CA 0.658 53.802 53.050 0.157 0.000 0.707 305 N CB -1.200 37.306 38.487 0.033 0.000 1.043 305 N HN -0.045 nan 8.380 nan 0.000 0.553 306 V N 0.847 120.885 119.914 0.207 0.000 2.448 306 V HA 0.346 4.462 4.120 -0.006 0.000 0.295 306 V C 0.785 176.698 176.094 -0.301 0.000 1.025 306 V CA -0.725 61.543 62.300 -0.052 0.000 0.859 306 V CB 2.091 33.828 31.823 -0.143 0.000 0.988 306 V HN 0.057 nan 8.190 nan 0.000 0.431 307 R N 3.051 123.198 120.500 -0.589 0.000 2.441 307 R HA 0.394 4.731 4.340 -0.006 0.000 0.284 307 R C 0.235 176.305 176.300 -0.383 0.000 1.070 307 R CA -0.205 55.422 56.100 -0.788 0.000 1.047 307 R CB 0.851 30.626 30.300 -0.876 0.000 1.016 307 R HN 0.658 nan 8.270 nan 0.000 0.477 308 F N 0.555 120.468 119.950 -0.062 0.000 2.512 308 F HA 0.013 4.537 4.527 -0.006 0.000 0.296 308 F C 0.903 176.714 175.800 0.017 0.000 1.110 308 F CA 0.214 58.220 58.000 0.010 0.000 1.446 308 F CB 0.626 39.653 39.000 0.045 0.000 1.092 308 F HN 0.135 nan 8.300 nan 0.000 0.554 309 V N 1.116 121.122 119.914 0.155 0.000 2.250 309 V HA 0.128 4.244 4.120 -0.006 0.000 0.268 309 V C 0.251 176.423 176.094 0.129 0.000 1.043 309 V CA -0.384 62.029 62.300 0.188 0.000 0.814 309 V CB 0.612 32.611 31.823 0.292 0.000 1.072 309 V HN 0.242 nan 8.190 nan 0.000 0.451 310 E N 3.082 123.373 120.200 0.153 0.000 2.400 310 E HA 0.105 4.452 4.350 -0.006 0.000 0.195 310 E C 0.369 177.239 176.600 0.451 0.000 1.012 310 E CA -0.135 56.399 56.400 0.222 0.000 0.875 310 E CB 0.285 30.074 29.700 0.150 0.000 0.859 310 E HN 0.418 nan 8.360 nan 0.000 0.498 311 L N 0.730 122.152 121.223 0.331 0.000 3.678 311 L HA -0.235 4.102 4.340 -0.006 0.000 0.425 311 L C 0.798 177.741 176.870 0.123 0.000 1.240 311 L CA 0.457 55.438 54.840 0.236 0.000 0.876 311 L CB -1.820 40.525 42.059 0.477 0.000 1.766 311 L HN 0.267 nan 8.230 nan 0.000 0.917 312 L N -1.037 120.207 121.223 0.036 0.000 2.265 312 L HA -0.195 4.142 4.340 -0.006 0.000 0.215 312 L C 2.464 179.246 176.870 -0.147 0.000 1.117 312 L CA 1.582 56.402 54.840 -0.032 0.000 0.782 312 L CB -0.376 41.680 42.059 -0.005 0.000 0.914 312 L HN 0.662 nan 8.230 nan 0.000 0.441 313 M N -1.995 117.423 119.600 -0.305 0.000 2.460 313 M HA -0.162 4.315 4.480 -0.006 0.000 0.263 313 M C 0.778 176.894 176.300 -0.307 0.000 1.071 313 M CA 1.560 56.657 55.300 -0.340 0.000 1.096 313 M CB -0.719 31.561 32.600 -0.533 0.000 1.408 313 M HN 0.266 nan 8.290 nan 0.000 0.463 314 W N 2.502 123.730 121.300 -0.121 0.000 2.818 314 W HA 0.304 4.961 4.660 -0.005 0.000 0.403 314 W C 1.610 178.007 176.519 -0.202 0.000 0.991 314 W CA -0.511 56.778 57.345 -0.093 0.000 1.925 314 W CB -0.907 28.550 29.460 -0.005 0.000 1.166 314 W HN 0.474 nan 8.180 nan 0.000 0.605 315 R N 0.971 121.280 120.500 -0.318 0.000 2.200 315 R HA -0.155 4.182 4.340 -0.006 0.000 0.234 315 R C 1.020 177.220 176.300 -0.167 0.000 1.127 315 R CA 2.026 57.633 56.100 -0.823 0.000 0.989 315 R CB -0.720 29.290 30.300 -0.483 0.000 0.869 315 R HN -0.037 nan 8.270 nan 0.000 0.459 316 D N -0.420 120.027 120.400 0.078 0.000 2.339 316 D HA -0.099 4.538 4.640 -0.006 0.000 0.217 316 D C 0.095 176.512 176.300 0.195 0.000 1.050 316 D CA -0.039 54.069 54.000 0.180 0.000 0.856 316 D CB -0.466 40.467 40.800 0.221 0.000 0.922 316 D HN 0.269 nan 8.370 nan 0.000 0.518 317 H N 1.601 120.674 119.070 0.005 0.000 2.803 317 H HA 0.083 4.635 4.556 -0.006 0.000 0.330 317 H C -1.563 173.725 175.328 -0.067 0.000 1.057 317 H CA -1.113 54.780 56.048 -0.258 0.000 1.458 317 H CB 1.761 31.185 29.762 -0.564 0.000 1.470 317 H HN -0.188 nan 8.280 nan 0.000 0.560 318 P HA -0.124 nan 4.420 nan 0.000 0.218 318 P C 0.500 177.867 177.300 0.111 0.000 1.146 318 P CA 1.176 64.274 63.100 -0.003 0.000 0.813 318 P CB 0.422 32.058 31.700 -0.108 0.000 0.778 319 E N -2.082 118.293 120.200 0.292 0.000 2.451 319 E HA 0.058 4.404 4.350 -0.006 0.000 0.194 319 E C -0.175 176.360 176.600 -0.109 0.000 1.027 319 E CA -0.737 55.684 56.400 0.035 0.000 0.914 319 E CB -0.733 28.922 29.700 -0.075 0.000 1.054 319 E HN 0.384 nan 8.360 nan 0.000 0.461 320 Y N 3.416 123.631 120.300 -0.140 0.000 2.802 320 Y HA -0.051 4.495 4.550 -0.006 0.000 0.333 320 Y C -1.190 174.472 175.900 -0.395 0.000 1.244 320 Y CA -0.860 57.058 58.100 -0.303 0.000 1.558 320 Y CB 0.885 39.189 38.460 -0.259 0.000 1.233 320 Y HN 0.001 nan 8.280 nan 0.000 0.547 321 P HA -0.072 nan 4.420 nan 0.000 0.231 321 P C 0.370 177.300 177.300 -0.617 0.000 1.168 321 P CA 1.184 63.793 63.100 -0.818 0.000 0.779 321 P CB 0.054 31.202 31.700 -0.920 0.000 0.844 322 F N -1.576 117.821 119.950 -0.922 0.000 2.641 322 F HA 0.169 4.693 4.527 -0.006 0.000 0.302 322 F C 2.196 177.948 175.800 -0.080 0.000 1.098 322 F CA -0.518 57.223 58.000 -0.431 0.000 1.318 322 F CB -0.197 38.553 39.000 -0.417 0.000 1.035 322 F HN -0.047 nan 8.300 nan 0.000 0.551 323 H N -0.210 118.999 119.070 0.231 0.000 2.403 323 H HA 0.004 4.556 4.556 -0.005 0.000 0.298 323 H C 0.468 175.873 175.328 0.127 0.000 1.059 323 H CA 0.627 56.814 56.048 0.232 0.000 1.363 323 H CB -0.358 29.532 29.762 0.214 0.000 1.410 323 H HN 0.114 nan 8.280 nan 0.000 0.528 324 D N 1.088 121.593 120.400 0.175 0.000 2.400 324 D HA -0.061 4.576 4.640 -0.006 0.000 0.238 324 D C 1.554 177.914 176.300 0.099 0.000 1.157 324 D CA 0.086 54.130 54.000 0.074 0.000 0.889 324 D CB 1.094 41.867 40.800 -0.047 0.000 1.199 324 D HN 0.275 nan 8.370 nan 0.000 0.436 325 E N 0.708 120.956 120.200 0.081 0.000 2.070 325 E HA -0.204 4.143 4.350 -0.006 0.000 0.197 325 E C -0.121 176.633 176.600 0.256 0.000 1.004 325 E CA 1.465 57.963 56.400 0.163 0.000 0.805 325 E CB 0.198 30.018 29.700 0.199 0.000 0.744 325 E HN 0.628 nan 8.360 nan 0.000 0.451 326 Y N 0.000 120.301 120.300 0.001 0.000 2.660 326 Y HA 0.000 4.547 4.550 -0.006 0.000 0.201 326 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 326 Y CB 0.000 38.435 38.460 -0.042 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758