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 2hfu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSKPVKSKTT GKNIGYGKVI LFGEHFVVHG AEAIVAGISE YTECRLEINP DATA SEQUENCE GVPGLQVDDQ RPAIPGYIAQ KRDEQIKAHQ LVLDHLKVDL SGDGLKMFIG DATA SEQUENCE GPLVPSSGIG ASASDVVAFS RALSELYQLN LTDEEVNLSA FVGEGGYHGT DATA SEQUENCE PSGADNTAAT YGGLILYRRQ NGKSVFKPIA FQQRLYLVVV GTGINASTAK DATA SEQUENCE VVNDVHKMKQ QQPVQFKRLY DNYTHIVSQA REALQKGDLQ RLGQLMNANH DATA SEQUENCE DLCRQIDVSC RELESIVQTC RTYGALGAKL SGTGRGGIAV ALAASSDQRD DATA SEQUENCE AIVKGLKAKC PEAKFIWRYT VQPSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 S N 3.824 119.498 115.700 -0.043 0.000 2.533 2 S HA 0.435 4.904 4.470 -0.002 0.000 0.282 2 S C -0.433 174.268 174.600 0.169 0.000 1.304 2 S CA -0.349 57.861 58.200 0.016 0.000 1.063 2 S CB 0.250 63.367 63.200 -0.139 0.000 0.881 2 S HN 0.464 nan 8.310 nan 0.000 0.493 3 K N 2.935 123.478 120.400 0.238 0.000 2.207 3 K HA 0.452 4.771 4.320 -0.002 0.000 0.255 3 K C -2.831 173.857 176.600 0.148 0.000 0.941 3 K CA -2.273 54.146 56.287 0.221 0.000 0.825 3 K CB 1.084 33.636 32.500 0.087 0.000 1.119 3 K HN 0.259 nan 8.250 nan 0.000 0.430 4 P HA 0.006 nan 4.420 nan 0.000 0.271 4 P C 0.012 177.157 177.300 -0.259 0.000 1.216 4 P CA -0.239 62.533 63.100 -0.545 0.000 0.771 4 P CB 0.864 32.278 31.700 -0.477 0.000 0.864 5 V N 2.453 122.212 119.914 -0.257 0.000 2.908 5 V HA 0.092 4.211 4.120 -0.002 0.000 0.240 5 V C 0.847 176.866 176.094 -0.124 0.000 1.117 5 V CA 1.165 63.386 62.300 -0.132 0.000 1.133 5 V CB -0.421 31.354 31.823 -0.080 0.000 0.857 5 V HN 0.426 nan 8.190 nan 0.000 0.478 6 K N 0.830 121.137 120.400 -0.155 0.000 2.098 6 K HA 0.357 4.676 4.320 -0.002 0.000 0.258 6 K C 1.070 177.591 176.600 -0.131 0.000 0.973 6 K CA 0.476 56.693 56.287 -0.116 0.000 0.898 6 K CB 1.651 34.096 32.500 -0.091 0.000 1.057 6 K HN 0.275 nan 8.250 nan 0.000 0.447 7 S N 1.154 116.802 115.700 -0.088 0.000 2.478 7 S HA 0.006 4.475 4.470 -0.002 0.000 0.222 7 S C 0.426 174.992 174.600 -0.058 0.000 1.008 7 S CA 0.406 58.561 58.200 -0.074 0.000 0.928 7 S CB 0.167 63.337 63.200 -0.051 0.000 0.781 7 S HN 0.582 nan 8.310 nan 0.000 0.518 8 K N 1.629 121.998 120.400 -0.051 0.000 2.557 8 K HA 0.279 4.598 4.320 -0.002 0.000 0.257 8 K C -1.184 175.399 176.600 -0.028 0.000 0.933 8 K CA -0.323 55.945 56.287 -0.031 0.000 0.820 8 K CB 1.789 34.273 32.500 -0.027 0.000 1.330 8 K HN 0.230 nan 8.250 nan 0.000 0.432 9 T N 0.176 114.723 114.554 -0.012 0.000 2.919 9 T HA 0.150 4.499 4.350 -0.002 0.000 0.302 9 T C 0.908 175.601 174.700 -0.011 0.000 1.031 9 T CA 0.172 62.268 62.100 -0.007 0.000 1.127 9 T CB 1.057 69.933 68.868 0.014 0.000 0.952 9 T HN 0.694 nan 8.240 nan 0.000 0.540 10 T N -0.975 113.570 114.554 -0.015 0.000 3.004 10 T HA 0.410 4.759 4.350 -0.002 0.000 0.266 10 T C 1.114 175.804 174.700 -0.016 0.000 0.986 10 T CA -0.060 62.030 62.100 -0.017 0.000 0.902 10 T CB -0.018 68.838 68.868 -0.020 0.000 1.118 10 T HN 0.882 nan 8.240 nan 0.000 0.522 11 G N 0.845 109.635 108.800 -0.016 0.000 2.535 11 G HA2 0.483 4.442 3.960 -0.002 0.000 0.282 11 G HA3 0.483 4.442 3.960 -0.002 0.000 0.282 11 G C -0.782 174.103 174.900 -0.026 0.000 1.350 11 G CA -0.911 44.175 45.100 -0.023 0.000 1.039 11 G HN 0.364 nan 8.290 nan 0.000 0.509 12 K N 0.939 121.310 120.400 -0.048 0.000 2.484 12 K HA 0.156 4.475 4.320 -0.002 0.000 0.226 12 K C -0.714 175.820 176.600 -0.109 0.000 1.031 12 K CA -0.460 55.782 56.287 -0.074 0.000 1.026 12 K CB -0.155 32.282 32.500 -0.106 0.000 1.412 12 K HN 0.374 nan 8.250 nan 0.000 0.492 13 N N 5.454 124.113 118.700 -0.068 0.000 2.420 13 N HA 0.244 4.983 4.740 -0.002 0.000 0.249 13 N C -0.265 175.190 175.510 -0.091 0.000 1.033 13 N CA -0.142 52.862 53.050 -0.076 0.000 0.944 13 N CB 1.006 39.479 38.487 -0.023 0.000 1.113 13 N HN 0.566 nan 8.380 nan 0.000 0.502 14 I N -2.118 118.339 120.570 -0.189 0.000 2.934 14 I HA 0.806 4.975 4.170 -0.002 0.000 0.306 14 I C -0.152 175.778 176.117 -0.310 0.000 1.110 14 I CA -1.189 59.970 61.300 -0.235 0.000 1.019 14 I CB 2.427 40.151 38.000 -0.459 0.000 1.227 14 I HN 0.242 nan 8.210 nan 0.000 0.434 15 G N 3.044 111.705 108.800 -0.233 0.000 2.590 15 G HA2 0.596 4.555 3.960 -0.002 0.000 0.310 15 G HA3 0.596 4.555 3.960 -0.002 0.000 0.310 15 G C -1.524 173.246 174.900 -0.217 0.000 1.347 15 G CA -0.461 44.487 45.100 -0.254 0.000 0.963 15 G HN 0.516 nan 8.290 nan 0.000 0.494 16 Y N 0.886 121.178 120.300 -0.013 0.000 2.326 16 Y HA 0.446 4.995 4.550 -0.002 0.000 0.333 16 Y C 1.417 177.263 175.900 -0.089 0.000 1.240 16 Y CA 0.365 58.451 58.100 -0.023 0.000 1.365 16 Y CB 0.903 39.348 38.460 -0.026 0.000 1.289 16 Y HN 0.634 nan 8.280 nan 0.000 0.548 17 G N 1.177 109.984 108.800 0.010 0.000 2.599 17 G HA2 0.497 4.456 3.960 -0.002 0.000 0.264 17 G HA3 0.497 4.456 3.960 -0.002 0.000 0.264 17 G C -1.003 173.838 174.900 -0.100 0.000 1.200 17 G CA -0.827 44.181 45.100 -0.152 0.000 0.896 17 G HN 0.660 nan 8.290 nan 0.000 0.536 18 K N -2.032 118.296 120.400 -0.120 0.000 2.502 18 K HA 0.642 4.961 4.320 -0.002 0.000 0.257 18 K C -1.009 175.565 176.600 -0.044 0.000 0.938 18 K CA -0.939 55.312 56.287 -0.059 0.000 0.819 18 K CB 2.151 34.637 32.500 -0.023 0.000 1.333 18 K HN 0.957 nan 8.250 nan 0.000 0.434 19 V N -0.191 119.723 119.914 -0.001 0.000 2.709 19 V HA 0.623 4.742 4.120 -0.002 0.000 0.308 19 V C -0.702 175.424 176.094 0.053 0.000 1.062 19 V CA -0.971 61.350 62.300 0.035 0.000 0.901 19 V CB 1.295 33.158 31.823 0.066 0.000 1.003 19 V HN 0.851 nan 8.190 nan 0.000 0.425 20 I N 5.087 125.694 120.570 0.061 0.000 2.436 20 I HA 0.193 4.362 4.170 -0.002 0.000 0.289 20 I C 1.147 177.298 176.117 0.056 0.000 1.083 20 I CA 0.002 61.352 61.300 0.083 0.000 1.372 20 I CB 1.157 39.208 38.000 0.085 0.000 1.408 20 I HN 0.705 nan 8.210 nan 0.000 0.516 21 L N 6.168 127.437 121.223 0.076 0.000 2.102 21 L HA 0.134 4.473 4.340 -0.002 0.000 0.202 21 L C -0.031 176.692 176.870 -0.244 0.000 1.076 21 L CA 1.099 55.920 54.840 -0.031 0.000 0.761 21 L CB 0.020 42.145 42.059 0.111 0.000 0.921 21 L HN 0.382 nan 8.230 nan 0.000 0.444 22 F N -1.308 118.726 119.950 0.140 0.000 2.556 22 F HA 0.561 5.087 4.527 -0.002 0.000 0.314 22 F C 0.710 176.648 175.800 0.229 0.000 1.106 22 F CA -0.304 57.828 58.000 0.220 0.000 0.911 22 F CB 2.043 41.180 39.000 0.228 0.000 1.190 22 F HN -0.024 nan 8.300 nan 0.000 0.448 23 G N 0.934 109.922 108.800 0.313 0.000 2.154 23 G HA2 -0.171 3.787 3.960 -0.002 0.000 0.186 23 G HA3 -0.171 3.787 3.960 -0.002 0.000 0.186 23 G C -0.255 174.645 174.900 0.000 0.000 1.000 23 G CA -0.398 44.728 45.100 0.044 0.000 0.664 23 G HN 0.675 nan 8.290 nan 0.000 0.513 24 E N 1.042 121.257 120.200 0.025 0.000 2.452 24 E HA 0.132 4.481 4.350 -0.002 0.000 0.261 24 E C 1.084 177.629 176.600 -0.091 0.000 0.987 24 E CA 0.788 57.153 56.400 -0.058 0.000 0.926 24 E CB 0.307 29.974 29.700 -0.056 0.000 0.934 24 E HN 0.620 nan 8.360 nan 0.000 0.452 25 H N 1.551 120.569 119.070 -0.088 0.000 4.919 25 H HA -0.272 4.283 4.556 -0.002 0.000 0.068 25 H C 1.304 176.611 175.328 -0.036 0.000 0.578 25 H CA 2.254 58.227 56.048 -0.126 0.000 1.013 25 H CB -1.692 27.907 29.762 -0.272 0.000 0.454 25 H HN 0.620 nan 8.280 nan 0.000 0.774 26 F N 0.972 120.992 119.950 0.117 0.000 2.216 26 F HA -0.105 4.421 4.527 -0.002 0.000 0.300 26 F C 2.756 178.642 175.800 0.142 0.000 1.085 26 F CA 1.267 59.326 58.000 0.098 0.000 1.326 26 F CB -0.196 38.538 39.000 -0.443 0.000 1.027 26 F HN 0.102 nan 8.300 nan 0.000 0.497 27 V N -0.216 119.784 119.914 0.143 0.000 2.594 27 V HA -0.196 3.922 4.120 -0.002 0.000 0.253 27 V C 2.013 178.088 176.094 -0.032 0.000 1.069 27 V CA 1.470 63.767 62.300 -0.004 0.000 1.082 27 V CB -0.270 31.455 31.823 -0.164 0.000 0.680 27 V HN 0.182 nan 8.190 nan 0.000 0.469 28 V N 0.162 120.063 119.914 -0.022 0.000 2.594 28 V HA -0.180 3.939 4.120 -0.002 0.000 0.253 28 V C 2.001 177.946 176.094 -0.248 0.000 1.069 28 V CA 1.994 64.193 62.300 -0.167 0.000 1.082 28 V CB -0.959 30.697 31.823 -0.279 0.000 0.680 28 V HN 0.723 nan 8.190 nan 0.000 0.469 29 H N -0.730 118.474 119.070 0.222 0.000 2.520 29 H HA 0.376 4.931 4.556 -0.002 0.000 0.284 29 H C 1.759 177.242 175.328 0.259 0.000 1.037 29 H CA 0.859 57.046 56.048 0.232 0.000 1.168 29 H CB 0.821 30.786 29.762 0.340 0.000 1.497 29 H HN 0.489 nan 8.280 nan 0.000 0.547 30 G N 0.604 109.588 108.800 0.307 0.000 2.192 30 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.193 30 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.193 30 G C 0.477 175.530 174.900 0.256 0.000 0.999 30 G CA -0.055 45.184 45.100 0.231 0.000 0.659 30 G HN 0.626 nan 8.290 nan 0.000 0.503 31 A N 0.112 123.124 122.820 0.319 0.000 2.304 31 A HA 0.708 5.027 4.320 -0.002 0.000 0.271 31 A C 0.374 178.000 177.584 0.070 0.000 1.091 31 A CA -0.085 52.028 52.037 0.126 0.000 0.812 31 A CB 0.439 19.484 19.000 0.076 0.000 1.056 31 A HN 0.424 nan 8.150 nan 0.000 0.489 32 E N -0.191 120.032 120.200 0.040 0.000 2.354 32 E HA 0.470 4.818 4.350 -0.002 0.000 0.269 32 E C -0.123 176.554 176.600 0.128 0.000 1.036 32 E CA -0.047 56.350 56.400 -0.005 0.000 0.876 32 E CB 1.245 30.906 29.700 -0.065 0.000 1.009 32 E HN 0.730 nan 8.360 nan 0.000 0.416 33 A N 3.140 126.002 122.820 0.070 0.000 2.374 33 A HA 0.629 4.948 4.320 -0.002 0.000 0.317 33 A C -0.763 176.950 177.584 0.214 0.000 1.094 33 A CA -0.689 51.468 52.037 0.200 0.000 0.765 33 A CB 0.866 19.973 19.000 0.178 0.000 1.268 33 A HN 0.564 nan 8.150 nan 0.000 0.438 34 I N 1.997 122.728 120.570 0.267 0.000 2.382 34 I HA 0.419 4.587 4.170 -0.002 0.000 0.286 34 I C -0.894 175.361 176.117 0.229 0.000 1.002 34 I CA -0.721 60.713 61.300 0.223 0.000 1.135 34 I CB 1.776 39.904 38.000 0.213 0.000 1.288 34 I HN 0.296 nan 8.210 nan 0.000 0.448 35 V N 5.270 125.299 119.914 0.192 0.000 2.495 35 V HA 0.689 4.807 4.120 -0.002 0.000 0.298 35 V C 0.173 176.327 176.094 0.100 0.000 1.031 35 V CA -0.639 61.753 62.300 0.154 0.000 0.871 35 V CB 1.728 33.653 31.823 0.171 0.000 0.988 35 V HN 0.799 nan 8.190 nan 0.000 0.432 36 A N 3.077 125.938 122.820 0.069 0.000 2.271 36 A HA 0.762 5.081 4.320 -0.002 0.000 0.317 36 A C 0.429 178.017 177.584 0.007 0.000 1.245 36 A CA -0.198 51.860 52.037 0.035 0.000 0.857 36 A CB 0.928 19.949 19.000 0.034 0.000 1.175 36 A HN 1.104 nan 8.150 nan 0.000 0.512 37 G N 2.745 111.534 108.800 -0.017 0.000 2.356 37 G HA2 0.495 4.454 3.960 -0.002 0.000 0.300 37 G HA3 0.495 4.454 3.960 -0.002 0.000 0.300 37 G C 0.246 175.076 174.900 -0.117 0.000 1.107 37 G CA -0.387 44.683 45.100 -0.050 0.000 0.960 37 G HN 1.017 nan 8.290 nan 0.000 0.418 38 I N 0.455 120.972 120.570 -0.088 0.000 2.764 38 I HA 0.342 4.511 4.170 -0.002 0.000 0.294 38 I C 1.216 177.300 176.117 -0.055 0.000 1.045 38 I CA -0.736 60.508 61.300 -0.093 0.000 1.340 38 I CB 1.320 39.225 38.000 -0.158 0.000 1.436 38 I HN 0.280 nan 8.210 nan 0.000 0.567 39 S N 1.732 117.427 115.700 -0.007 0.000 2.382 39 S HA -0.101 4.367 4.470 -0.002 0.000 0.228 39 S C 0.458 175.244 174.600 0.310 0.000 1.027 39 S CA 0.997 59.265 58.200 0.112 0.000 0.991 39 S CB -0.534 62.728 63.200 0.104 0.000 0.823 39 S HN 0.716 nan 8.310 nan 0.000 0.469 40 E N 1.018 121.306 120.200 0.148 0.000 2.414 40 E HA 0.273 4.622 4.350 -0.002 0.000 0.263 40 E C -0.346 176.277 176.600 0.038 0.000 1.000 40 E CA 0.231 56.663 56.400 0.052 0.000 0.914 40 E CB 0.138 29.808 29.700 -0.051 0.000 0.948 40 E HN 0.539 nan 8.360 nan 0.000 0.444 41 Y N -1.606 118.674 120.300 -0.034 0.000 2.644 41 Y HA 0.677 5.226 4.550 -0.002 0.000 0.338 41 Y C -0.463 175.377 175.900 -0.099 0.000 1.119 41 Y CA -1.386 56.669 58.100 -0.075 0.000 1.060 41 Y CB 1.087 39.492 38.460 -0.091 0.000 1.294 41 Y HN 0.188 nan 8.280 nan 0.000 0.472 42 T N 1.936 116.527 114.554 0.062 0.000 2.794 42 T HA 0.308 4.657 4.350 -0.002 0.000 0.280 42 T C -1.090 173.713 174.700 0.172 0.000 0.987 42 T CA -0.646 61.471 62.100 0.029 0.000 0.993 42 T CB 1.026 69.872 68.868 -0.036 0.000 0.939 42 T HN 0.697 nan 8.240 nan 0.000 0.449 43 E N 1.442 121.754 120.200 0.187 0.000 2.183 43 E HA 0.494 4.843 4.350 -0.002 0.000 0.271 43 E C -1.135 175.539 176.600 0.125 0.000 0.919 43 E CA -0.762 55.750 56.400 0.186 0.000 0.781 43 E CB 1.093 30.962 29.700 0.282 0.000 1.140 43 E HN 0.660 nan 8.360 nan 0.000 0.402 44 C N 4.959 124.323 119.300 0.108 0.000 2.379 44 C HA 0.621 5.079 4.460 -0.002 0.000 0.323 44 C C -0.684 174.391 174.990 0.141 0.000 1.262 44 C CA -0.514 58.574 59.018 0.116 0.000 1.581 44 C CB -0.072 27.739 27.740 0.118 0.000 2.221 44 C HN 0.833 nan 8.230 nan 0.000 0.497 45 R N 4.712 125.323 120.500 0.184 0.000 2.637 45 R HA 0.809 5.148 4.340 -0.002 0.000 0.291 45 R C -1.261 175.124 176.300 0.141 0.000 0.963 45 R CA -0.511 55.680 56.100 0.152 0.000 0.901 45 R CB 1.533 31.923 30.300 0.150 0.000 1.160 45 R HN 0.666 nan 8.270 nan 0.000 0.457 46 L N 2.082 123.368 121.223 0.105 0.000 2.381 46 L HA 0.531 4.870 4.340 -0.002 0.000 0.268 46 L C -0.506 176.399 176.870 0.058 0.000 0.997 46 L CA -0.674 54.228 54.840 0.105 0.000 0.818 46 L CB 2.255 44.400 42.059 0.143 0.000 1.310 46 L HN 0.757 nan 8.230 nan 0.000 0.416 47 E N 2.565 122.796 120.200 0.052 0.000 2.390 47 E HA 0.471 4.820 4.350 -0.002 0.000 0.277 47 E C -0.806 175.806 176.600 0.020 0.000 0.939 47 E CA -1.000 55.411 56.400 0.019 0.000 0.769 47 E CB 2.394 32.099 29.700 0.008 0.000 1.251 47 E HN 0.557 nan 8.360 nan 0.000 0.450 48 I N -0.133 120.433 120.570 -0.007 0.000 2.754 48 I HA 0.208 4.377 4.170 -0.002 0.000 0.285 48 I C -0.328 175.796 176.117 0.011 0.000 1.166 48 I CA -0.045 61.253 61.300 -0.003 0.000 1.417 48 I CB 0.423 38.402 38.000 -0.034 0.000 1.382 48 I HN 0.623 nan 8.210 nan 0.000 0.588 49 N N 6.046 124.760 118.700 0.023 0.000 2.841 49 N HA 0.420 5.158 4.740 -0.002 0.000 0.257 49 N C -2.659 172.862 175.510 0.020 0.000 1.396 49 N CA -1.614 51.450 53.050 0.023 0.000 0.823 49 N CB 0.901 39.407 38.487 0.032 0.000 1.162 49 N HN 0.458 nan 8.380 nan 0.000 0.503 50 P HA 0.126 nan 4.420 nan 0.000 0.268 50 P C 0.753 178.059 177.300 0.011 0.000 1.204 50 P CA 0.761 63.867 63.100 0.009 0.000 0.768 50 P CB 0.839 32.540 31.700 0.002 0.000 0.842 51 G N 1.555 110.363 108.800 0.013 0.000 2.205 51 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.261 51 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.261 51 G C -0.079 174.829 174.900 0.014 0.000 0.980 51 G CA 0.034 45.141 45.100 0.012 0.000 0.632 51 G HN 0.527 nan 8.290 nan 0.000 0.533 52 V N 2.045 121.970 119.914 0.018 0.000 2.325 52 V HA 0.457 4.576 4.120 -0.002 0.000 0.280 52 V C -1.957 174.152 176.094 0.025 0.000 1.016 52 V CA -1.717 60.595 62.300 0.019 0.000 0.818 52 V CB 1.760 33.594 31.823 0.019 0.000 1.019 52 V HN 0.096 nan 8.190 nan 0.000 0.434 53 P HA 0.436 nan 4.420 nan 0.000 0.272 53 P C 0.628 177.947 177.300 0.031 0.000 1.223 53 P CA 1.120 64.237 63.100 0.028 0.000 0.784 53 P CB 0.761 32.474 31.700 0.021 0.000 0.923 54 G N 0.536 109.360 108.800 0.040 0.000 2.698 54 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.225 54 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.225 54 G C -1.668 173.263 174.900 0.052 0.000 1.345 54 G CA -0.551 44.574 45.100 0.042 0.000 0.871 54 G HN 0.686 nan 8.290 nan 0.000 0.540 55 L N 0.496 121.748 121.223 0.048 0.000 2.294 55 L HA 0.626 4.965 4.340 -0.002 0.000 0.283 55 L C -0.043 176.840 176.870 0.021 0.000 1.015 55 L CA -0.768 54.099 54.840 0.044 0.000 0.831 55 L CB 1.473 43.560 42.059 0.046 0.000 1.217 55 L HN 0.559 nan 8.230 nan 0.000 0.420 56 Q N 4.762 124.575 119.800 0.022 0.000 2.322 56 Q HA 0.366 4.705 4.340 -0.002 0.000 0.256 56 Q C -0.760 175.243 176.000 0.005 0.000 0.960 56 Q CA -0.281 55.532 55.803 0.016 0.000 0.934 56 Q CB 1.734 30.487 28.738 0.026 0.000 1.200 56 Q HN 0.449 nan 8.270 nan 0.000 0.435 57 V N 2.966 122.878 119.914 -0.004 0.000 2.370 57 V HA 0.134 4.252 4.120 -0.002 0.000 0.279 57 V C -0.105 175.978 176.094 -0.018 0.000 1.029 57 V CA -0.592 61.696 62.300 -0.019 0.000 0.870 57 V CB 1.566 33.383 31.823 -0.009 0.000 0.984 57 V HN 0.581 nan 8.190 nan 0.000 0.451 58 D N 3.718 124.103 120.400 -0.026 0.000 2.477 58 D HA 0.169 4.808 4.640 -0.002 0.000 0.239 58 D C -0.682 175.502 176.300 -0.194 0.000 1.102 58 D CA -0.365 53.612 54.000 -0.039 0.000 0.901 58 D CB 0.835 41.686 40.800 0.086 0.000 1.026 58 D HN 0.460 nan 8.370 nan 0.000 0.515 59 D N 2.537 122.842 120.400 -0.158 0.000 2.428 59 D HA 0.145 4.783 4.640 -0.002 0.000 0.221 59 D C 0.037 176.207 176.300 -0.217 0.000 1.123 59 D CA -0.050 53.834 54.000 -0.194 0.000 0.869 59 D CB 0.805 41.551 40.800 -0.090 0.000 1.032 59 D HN 0.379 nan 8.370 nan 0.000 0.506 60 Q N 2.699 122.277 119.800 -0.369 0.000 2.155 60 Q HA 0.177 4.516 4.340 -0.002 0.000 0.220 60 Q C 0.118 175.998 176.000 -0.200 0.000 0.819 60 Q CA -0.401 55.234 55.803 -0.280 0.000 1.032 60 Q CB 1.047 29.568 28.738 -0.362 0.000 1.151 60 Q HN 0.233 nan 8.270 nan 0.000 0.487 61 R N 2.713 123.102 120.500 -0.185 0.000 2.640 61 R HA 0.013 4.352 4.340 -0.002 0.000 0.270 61 R C -1.839 174.397 176.300 -0.107 0.000 1.024 61 R CA -0.750 55.265 56.100 -0.142 0.000 1.085 61 R CB 0.079 30.296 30.300 -0.138 0.000 0.963 61 R HN 0.003 nan 8.270 nan 0.000 0.426 62 P HA 0.060 nan 4.420 nan 0.000 0.228 62 P C -0.720 176.516 177.300 -0.105 0.000 1.748 62 P CA 0.033 63.090 63.100 -0.071 0.000 0.909 62 P CB 0.019 31.689 31.700 -0.050 0.000 1.882 63 A N 2.016 124.760 122.820 -0.126 0.000 2.425 63 A HA 0.325 4.644 4.320 -0.002 0.000 0.242 63 A C 0.913 178.427 177.584 -0.117 0.000 1.077 63 A CA -0.645 51.276 52.037 -0.194 0.000 0.781 63 A CB -0.189 18.738 19.000 -0.122 0.000 1.020 63 A HN 0.486 nan 8.150 nan 0.000 0.494 64 I N -0.524 119.923 120.570 -0.206 0.000 2.892 64 I HA 0.302 4.471 4.170 -0.002 0.000 0.287 64 I C -2.342 173.776 176.117 0.002 0.000 1.205 64 I CA -1.537 59.639 61.300 -0.206 0.000 1.409 64 I CB -0.264 37.370 38.000 -0.609 0.000 1.367 64 I HN 0.287 nan 8.210 nan 0.000 0.597 65 P HA 0.083 nan 4.420 nan 0.000 0.262 65 P C 0.807 178.175 177.300 0.114 0.000 1.182 65 P CA 1.250 64.419 63.100 0.115 0.000 0.761 65 P CB 0.698 32.490 31.700 0.153 0.000 0.795 66 G N 2.145 111.001 108.800 0.093 0.000 2.284 66 G HA2 -0.415 3.543 3.960 -0.002 0.000 0.247 66 G HA3 -0.415 3.543 3.960 -0.002 0.000 0.247 66 G C 0.998 175.943 174.900 0.075 0.000 1.012 66 G CA 0.432 45.576 45.100 0.074 0.000 0.618 66 G HN 0.536 nan 8.290 nan 0.000 0.521 67 Y N 1.272 121.565 120.300 -0.011 0.000 2.097 67 Y HA -0.007 4.541 4.550 -0.002 0.000 0.282 67 Y C 2.801 178.691 175.900 -0.016 0.000 1.152 67 Y CA 2.490 60.577 58.100 -0.021 0.000 1.136 67 Y CB -0.332 38.095 38.460 -0.055 0.000 0.975 67 Y HN 0.374 nan 8.280 nan 0.000 0.498 68 I N 0.092 120.770 120.570 0.181 0.000 2.163 68 I HA -0.365 3.804 4.170 -0.002 0.000 0.243 68 I C 2.684 178.779 176.117 -0.036 0.000 1.085 68 I CA 1.310 62.661 61.300 0.084 0.000 1.347 68 I CB -0.746 37.308 38.000 0.090 0.000 1.044 68 I HN 0.386 nan 8.210 nan 0.000 0.408 69 A N -0.144 122.660 122.820 -0.025 0.000 1.908 69 A HA -0.304 4.015 4.320 -0.002 0.000 0.218 69 A C 2.316 179.852 177.584 -0.080 0.000 1.181 69 A CA 1.952 53.963 52.037 -0.043 0.000 0.627 69 A CB -0.739 18.250 19.000 -0.019 0.000 0.818 69 A HN 0.536 nan 8.150 nan 0.000 0.445 70 Q N -0.883 118.852 119.800 -0.109 0.000 2.119 70 Q HA -0.142 4.196 4.340 -0.002 0.000 0.201 70 Q C 1.325 177.217 176.000 -0.179 0.000 0.972 70 Q CA 1.329 57.050 55.803 -0.136 0.000 0.847 70 Q CB 0.015 28.664 28.738 -0.149 0.000 0.903 70 Q HN 0.419 nan 8.270 nan 0.000 0.433 71 K N -0.022 120.229 120.400 -0.249 0.000 2.367 71 K HA 0.010 4.328 4.320 -0.002 0.000 0.194 71 K C 1.783 178.291 176.600 -0.153 0.000 1.027 71 K CA 0.070 56.236 56.287 -0.202 0.000 1.075 71 K CB 0.267 32.588 32.500 -0.298 0.000 0.845 71 K HN 0.028 nan 8.250 nan 0.000 0.529 72 R N 2.387 122.800 120.500 -0.144 0.000 2.083 72 R HA -0.143 4.195 4.340 -0.002 0.000 0.237 72 R C 1.205 177.390 176.300 -0.191 0.000 1.137 72 R CA 1.903 57.916 56.100 -0.145 0.000 0.951 72 R CB -0.489 29.750 30.300 -0.103 0.000 0.851 72 R HN 0.070 nan 8.270 nan 0.000 0.434 73 D N 0.176 120.470 120.400 -0.176 0.000 2.123 73 D HA -0.153 4.486 4.640 -0.002 0.000 0.196 73 D C 1.766 177.904 176.300 -0.270 0.000 0.992 73 D CA 1.571 55.460 54.000 -0.185 0.000 0.833 73 D CB -0.171 40.541 40.800 -0.147 0.000 0.954 73 D HN 0.476 nan 8.370 nan 0.000 0.455 74 E N 0.345 120.336 120.200 -0.348 0.000 2.106 74 E HA -0.178 4.171 4.350 -0.002 0.000 0.192 74 E C 2.070 178.154 176.600 -0.859 0.000 0.984 74 E CA 0.594 56.645 56.400 -0.581 0.000 0.806 74 E CB -0.054 29.266 29.700 -0.633 0.000 0.750 74 E HN 0.307 nan 8.360 nan 0.000 0.458 75 Q N 0.796 120.157 119.800 -0.731 0.000 2.096 75 Q HA -0.208 4.131 4.340 -0.002 0.000 0.204 75 Q C 2.188 177.823 176.000 -0.607 0.000 0.982 75 Q CA 1.322 56.715 55.803 -0.683 0.000 0.850 75 Q CB -0.078 28.406 28.738 -0.423 0.000 0.901 75 Q HN 0.313 nan 8.270 nan 0.000 0.422 76 I N 0.631 120.969 120.570 -0.386 0.000 2.151 76 I HA -0.346 3.823 4.170 -0.002 0.000 0.243 76 I C 2.371 178.377 176.117 -0.184 0.000 1.080 76 I CA 1.549 62.711 61.300 -0.230 0.000 1.339 76 I CB -0.242 37.664 38.000 -0.157 0.000 1.039 76 I HN 0.175 nan 8.210 nan 0.000 0.409 77 K N 0.698 120.958 120.400 -0.234 0.000 2.026 77 K HA -0.150 4.169 4.320 -0.002 0.000 0.208 77 K C 2.290 178.800 176.600 -0.150 0.000 1.048 77 K CA 1.536 57.714 56.287 -0.181 0.000 0.929 77 K CB -0.306 32.066 32.500 -0.214 0.000 0.713 77 K HN 0.331 nan 8.250 nan 0.000 0.439 78 A N 1.049 123.716 122.820 -0.254 0.000 1.877 78 A HA -0.208 4.111 4.320 -0.002 0.000 0.216 78 A C 1.799 179.458 177.584 0.126 0.000 1.186 78 A CA 1.522 53.499 52.037 -0.100 0.000 0.620 78 A CB -0.927 17.987 19.000 -0.144 0.000 0.822 78 A HN 0.384 nan 8.150 nan 0.000 0.443 79 H N -1.357 117.727 119.070 0.025 0.000 2.353 79 H HA -0.099 4.456 4.556 -0.002 0.000 0.300 79 H C 2.213 177.677 175.328 0.226 0.000 1.090 79 H CA 1.066 57.203 56.048 0.147 0.000 1.327 79 H CB 0.130 29.819 29.762 -0.123 0.000 1.383 79 H HN 0.414 nan 8.280 nan 0.000 0.508 80 Q N 0.579 120.502 119.800 0.206 0.000 2.297 80 Q HA -0.070 4.269 4.340 -0.002 0.000 0.204 80 Q C 2.434 178.493 176.000 0.099 0.000 0.962 80 Q CA 0.584 56.466 55.803 0.132 0.000 0.879 80 Q CB 0.069 28.842 28.738 0.059 0.000 0.947 80 Q HN 0.535 nan 8.270 nan 0.000 0.462 81 L N -0.524 120.751 121.223 0.087 0.000 2.056 81 L HA -0.161 4.178 4.340 -0.002 0.000 0.207 81 L C 2.330 179.255 176.870 0.091 0.000 1.078 81 L CA 0.730 55.607 54.840 0.061 0.000 0.749 81 L CB -0.353 41.718 42.059 0.020 0.000 0.901 81 L HN 0.010 nan 8.230 nan 0.000 0.433 82 V N -0.106 119.887 119.914 0.132 0.000 2.307 82 V HA -0.276 3.843 4.120 -0.002 0.000 0.245 82 V C 2.361 178.457 176.094 0.004 0.000 1.045 82 V CA 1.525 63.874 62.300 0.082 0.000 1.024 82 V CB -0.373 31.501 31.823 0.085 0.000 0.651 82 V HN 0.321 nan 8.190 nan 0.000 0.449 83 L N 0.202 121.448 121.223 0.038 0.000 2.012 83 L HA -0.239 4.100 4.340 -0.002 0.000 0.210 83 L C 2.441 179.286 176.870 -0.043 0.000 1.073 83 L CA 2.213 57.032 54.840 -0.035 0.000 0.748 83 L CB -0.721 41.378 42.059 0.067 0.000 0.891 83 L HN 0.421 nan 8.230 nan 0.000 0.431 84 D N -0.634 119.775 120.400 0.014 0.000 2.092 84 D HA -0.297 4.341 4.640 -0.002 0.000 0.193 84 D C 2.123 178.428 176.300 0.009 0.000 0.994 84 D CA 1.723 55.728 54.000 0.009 0.000 0.828 84 D CB -0.024 40.794 40.800 0.031 0.000 0.963 84 D HN 0.367 nan 8.370 nan 0.000 0.450 85 H N -0.526 118.516 119.070 -0.047 0.000 2.387 85 H HA 0.018 4.573 4.556 -0.002 0.000 0.299 85 H C 1.619 176.902 175.328 -0.075 0.000 1.099 85 H CA 1.474 57.494 56.048 -0.046 0.000 1.315 85 H CB -0.167 29.578 29.762 -0.029 0.000 1.380 85 H HN 0.221 nan 8.280 nan 0.000 0.513 86 L N 0.149 121.280 121.223 -0.153 0.000 2.611 86 L HA 0.110 4.449 4.340 -0.002 0.000 0.229 86 L C 0.220 176.943 176.870 -0.245 0.000 1.137 86 L CA 0.189 54.884 54.840 -0.242 0.000 0.901 86 L CB 0.027 41.952 42.059 -0.225 0.000 1.098 86 L HN 0.234 nan 8.230 nan 0.000 0.456 87 K N -0.077 120.207 120.400 -0.193 0.000 3.162 87 K HA -0.135 4.184 4.320 -0.002 0.000 0.268 87 K C -0.669 175.815 176.600 -0.193 0.000 1.062 87 K CA 0.009 56.202 56.287 -0.157 0.000 0.769 87 K CB -1.771 30.648 32.500 -0.137 0.000 1.274 87 K HN 0.056 nan 8.250 nan 0.000 0.478 88 V N 1.194 120.971 119.914 -0.229 0.000 2.370 88 V HA 0.193 4.312 4.120 -0.002 0.000 0.283 88 V C 0.029 176.052 176.094 -0.118 0.000 1.023 88 V CA -0.613 61.511 62.300 -0.294 0.000 0.857 88 V CB 1.627 33.165 31.823 -0.474 0.000 0.985 88 V HN 0.216 nan 8.190 nan 0.000 0.443 89 D N 4.370 124.738 120.400 -0.054 0.000 2.349 89 D HA 0.407 5.046 4.640 -0.002 0.000 0.232 89 D C 0.311 176.636 176.300 0.043 0.000 1.071 89 D CA -0.263 53.738 54.000 0.000 0.000 0.832 89 D CB 1.401 42.205 40.800 0.006 0.000 1.086 89 D HN 0.423 nan 8.370 nan 0.000 0.504 90 L N 3.015 124.266 121.223 0.046 0.000 2.818 90 L HA 0.104 4.443 4.340 -0.002 0.000 0.243 90 L C 1.845 178.744 176.870 0.048 0.000 1.185 90 L CA -0.083 54.797 54.840 0.066 0.000 0.988 90 L CB -0.002 42.104 42.059 0.080 0.000 1.292 90 L HN 0.394 nan 8.230 nan 0.000 0.519 91 S N -0.811 114.911 115.700 0.036 0.000 2.447 91 S HA -0.036 4.433 4.470 -0.002 0.000 0.233 91 S C 1.568 176.183 174.600 0.025 0.000 1.006 91 S CA 0.864 59.080 58.200 0.026 0.000 0.957 91 S CB -0.082 63.129 63.200 0.018 0.000 0.773 91 S HN 0.421 nan 8.310 nan 0.000 0.507 92 G N 1.407 110.225 108.800 0.030 0.000 2.543 92 G HA2 0.246 4.205 3.960 -0.002 0.000 0.221 92 G HA3 0.246 4.205 3.960 -0.002 0.000 0.221 92 G C -0.585 174.333 174.900 0.030 0.000 1.902 92 G CA -0.190 44.926 45.100 0.027 0.000 0.838 92 G HN 0.376 nan 8.290 nan 0.000 0.650 93 D N 1.258 121.679 120.400 0.036 0.000 2.295 93 D HA 0.480 5.119 4.640 -0.002 0.000 0.248 93 D C 0.718 177.051 176.300 0.055 0.000 1.154 93 D CA 0.055 54.077 54.000 0.037 0.000 0.857 93 D CB 1.449 42.266 40.800 0.029 0.000 1.117 93 D HN 0.240 nan 8.370 nan 0.000 0.468 94 G N 1.386 110.217 108.800 0.052 0.000 2.574 94 G HA2 0.651 4.610 3.960 -0.002 0.000 0.248 94 G HA3 0.651 4.610 3.960 -0.002 0.000 0.248 94 G C -0.478 174.470 174.900 0.080 0.000 1.422 94 G CA -0.438 44.703 45.100 0.068 0.000 1.051 94 G HN 0.420 nan 8.290 nan 0.000 0.560 95 L N -0.723 120.552 121.223 0.087 0.000 2.409 95 L HA 0.447 4.786 4.340 -0.002 0.000 0.262 95 L C -0.513 176.399 176.870 0.070 0.000 0.992 95 L CA -0.769 54.127 54.840 0.094 0.000 0.817 95 L CB 2.680 44.832 42.059 0.155 0.000 1.350 95 L HN 0.328 nan 8.230 nan 0.000 0.411 96 K N 3.237 123.676 120.400 0.065 0.000 2.240 96 K HA 0.526 4.845 4.320 -0.002 0.000 0.271 96 K C -0.899 175.746 176.600 0.075 0.000 1.018 96 K CA -0.342 55.981 56.287 0.061 0.000 0.874 96 K CB 2.017 34.552 32.500 0.057 0.000 1.098 96 K HN 0.504 nan 8.250 nan 0.000 0.458 97 M N 4.926 124.559 119.600 0.055 0.000 2.227 97 M HA 0.347 4.826 4.480 -0.002 0.000 0.335 97 M C -1.628 174.730 176.300 0.097 0.000 1.053 97 M CA -0.795 54.531 55.300 0.043 0.000 0.973 97 M CB 0.731 33.267 32.600 -0.106 0.000 1.623 97 M HN 0.564 nan 8.290 nan 0.000 0.434 98 F N 6.792 126.736 119.950 -0.011 0.000 2.411 98 F HA 0.609 5.135 4.527 -0.002 0.000 0.352 98 F C -1.261 174.539 175.800 -0.001 0.000 1.123 98 F CA -0.674 57.324 58.000 -0.002 0.000 1.044 98 F CB 0.838 39.842 39.000 0.007 0.000 1.135 98 F HN 0.463 nan 8.300 nan 0.000 0.461 99 I N 6.328 126.603 120.570 -0.492 0.000 2.378 99 I HA 0.679 4.848 4.170 -0.002 0.000 0.291 99 I C 0.296 176.119 176.117 -0.489 0.000 0.992 99 I CA -0.412 60.699 61.300 -0.315 0.000 1.154 99 I CB 1.164 39.056 38.000 -0.180 0.000 1.315 99 I HN 0.759 nan 8.210 nan 0.000 0.448 100 G N 3.209 111.906 108.800 -0.171 0.000 3.039 100 G HA2 0.777 4.736 3.960 -0.002 0.000 0.202 100 G HA3 0.777 4.736 3.960 -0.002 0.000 0.202 100 G C -0.298 174.587 174.900 -0.025 0.000 1.151 100 G CA -0.436 44.619 45.100 -0.076 0.000 0.836 100 G HN 1.059 nan 8.290 nan 0.000 0.598 101 G N -0.904 107.893 108.800 -0.005 0.000 2.730 101 G HA2 0.123 4.082 3.960 -0.002 0.000 0.686 101 G HA3 0.123 4.082 3.960 -0.002 0.000 0.686 101 G C -1.431 173.282 174.900 -0.312 0.000 1.343 101 G CA 0.233 45.196 45.100 -0.227 0.000 0.826 101 G HN 0.717 nan 8.290 nan 0.000 0.582 102 P HA 0.126 nan 4.420 nan 0.000 0.231 102 P C 1.213 178.379 177.300 -0.223 0.000 1.168 102 P CA 0.220 63.149 63.100 -0.285 0.000 0.779 102 P CB 0.232 31.770 31.700 -0.270 0.000 0.844 103 L N 1.338 122.378 121.223 -0.304 0.000 2.540 103 L HA 0.008 4.347 4.340 -0.002 0.000 0.276 103 L C -0.158 176.536 176.870 -0.293 0.000 1.212 103 L CA 0.332 55.002 54.840 -0.282 0.000 0.893 103 L CB 0.253 42.126 42.059 -0.310 0.000 1.138 103 L HN -0.279 nan 8.230 nan 0.000 0.491 104 V N 8.069 127.758 119.914 -0.375 0.000 2.334 104 V HA 0.293 4.412 4.120 -0.002 0.000 0.267 104 V C -1.980 173.738 176.094 -0.627 0.000 1.040 104 V CA -1.497 60.511 62.300 -0.487 0.000 0.866 104 V CB 0.740 32.183 31.823 -0.633 0.000 1.019 104 V HN 0.771 nan 8.190 nan 0.000 0.468 105 P HA 0.240 nan 4.420 nan 0.000 0.267 105 P C -0.295 176.392 177.300 -1.021 0.000 1.209 105 P CA 0.563 63.147 63.100 -0.859 0.000 0.763 105 P CB 0.761 31.881 31.700 -0.966 0.000 0.816 106 S N 1.973 117.193 115.700 -0.801 0.000 2.567 106 S HA 0.467 4.936 4.470 -0.002 0.000 0.270 106 S C -0.901 173.633 174.600 -0.110 0.000 1.152 106 S CA -0.684 57.284 58.200 -0.386 0.000 0.835 106 S CB 0.498 63.584 63.200 -0.190 0.000 1.115 106 S HN 0.353 nan 8.310 nan 0.000 0.459 107 S N 1.505 117.267 115.700 0.103 0.000 2.560 107 S HA 0.507 4.976 4.470 -0.002 0.000 0.284 107 S C 1.382 176.019 174.600 0.062 0.000 1.327 107 S CA 0.508 58.774 58.200 0.110 0.000 1.055 107 S CB 0.310 63.584 63.200 0.124 0.000 0.868 107 S HN 2.349 nan 8.310 nan 0.000 0.506 108 G N 1.541 110.356 108.800 0.025 0.000 2.234 108 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.235 108 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.235 108 G C 0.382 175.276 174.900 -0.010 0.000 0.997 108 G CA 0.191 45.305 45.100 0.023 0.000 0.623 108 G HN 0.806 nan 8.290 nan 0.000 0.514 109 I N 2.141 122.670 120.570 -0.069 0.000 3.793 109 I HA 0.461 4.630 4.170 -0.002 0.000 0.315 109 I C 1.942 177.967 176.117 -0.152 0.000 1.275 109 I CA 1.367 62.584 61.300 -0.138 0.000 1.214 109 I CB -0.070 37.768 38.000 -0.269 0.000 1.018 109 I HN 1.277 nan 8.210 nan 0.000 0.439 110 G N 0.514 109.243 108.800 -0.117 0.000 2.198 110 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.260 110 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.260 110 G C 1.288 176.098 174.900 -0.150 0.000 1.025 110 G CA 0.567 45.597 45.100 -0.117 0.000 0.769 110 G HN 0.622 nan 8.290 nan 0.000 0.507 111 A N 0.311 123.023 122.820 -0.180 0.000 1.978 111 A HA 0.110 4.429 4.320 -0.002 0.000 0.220 111 A C 2.740 180.218 177.584 -0.176 0.000 1.170 111 A CA 2.635 54.553 52.037 -0.199 0.000 0.636 111 A CB -0.718 18.110 19.000 -0.287 0.000 0.810 111 A HN 1.819 nan 8.150 nan 0.000 0.448 112 S N 0.091 115.627 115.700 -0.272 0.000 2.383 112 S HA 0.046 4.515 4.470 -0.002 0.000 0.227 112 S C 2.078 176.514 174.600 -0.274 0.000 1.026 112 S CA 1.312 59.192 58.200 -0.534 0.000 0.981 112 S CB -0.644 61.737 63.200 -1.364 0.000 0.818 112 S HN 0.895 nan 8.310 nan 0.000 0.472 113 A N 1.876 124.585 122.820 -0.184 0.000 1.898 113 A HA 0.039 4.358 4.320 -0.002 0.000 0.216 113 A C 2.451 180.005 177.584 -0.049 0.000 1.181 113 A CA 1.734 53.722 52.037 -0.082 0.000 0.620 113 A CB -1.197 17.760 19.000 -0.071 0.000 0.819 113 A HN 0.589 nan 8.150 nan 0.000 0.442 114 S N 0.247 115.904 115.700 -0.071 0.000 2.370 114 S HA -0.199 4.269 4.470 -0.002 0.000 0.226 114 S C 1.798 176.387 174.600 -0.017 0.000 1.033 114 S CA 1.390 59.556 58.200 -0.058 0.000 1.011 114 S CB -0.460 62.689 63.200 -0.084 0.000 0.852 114 S HN 0.714 nan 8.310 nan 0.000 0.457 115 D N 1.826 122.228 120.400 0.004 0.000 2.108 115 D HA -0.138 4.501 4.640 -0.002 0.000 0.190 115 D C 2.110 178.514 176.300 0.173 0.000 0.995 115 D CA 2.102 56.158 54.000 0.094 0.000 0.834 115 D CB -0.511 40.369 40.800 0.135 0.000 0.967 115 D HN 0.339 nan 8.370 nan 0.000 0.446 116 V N -1.109 118.919 119.914 0.189 0.000 2.626 116 V HA -0.097 4.022 4.120 -0.002 0.000 0.252 116 V C 2.624 178.805 176.094 0.145 0.000 1.067 116 V CA 1.289 63.740 62.300 0.251 0.000 1.081 116 V CB -0.826 31.138 31.823 0.236 0.000 0.686 116 V HN 0.094 nan 8.190 nan 0.000 0.468 117 V N 1.094 121.042 119.914 0.056 0.000 2.307 117 V HA -0.128 3.990 4.120 -0.002 0.000 0.245 117 V C 3.101 179.187 176.094 -0.013 0.000 1.045 117 V CA 2.162 64.455 62.300 -0.012 0.000 1.024 117 V CB -1.122 30.660 31.823 -0.067 0.000 0.651 117 V HN 0.629 nan 8.190 nan 0.000 0.449 118 A N -0.418 122.410 122.820 0.012 0.000 1.902 118 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 118 A C 2.133 179.779 177.584 0.103 0.000 1.181 118 A CA 1.989 54.038 52.037 0.021 0.000 0.623 118 A CB -0.716 18.303 19.000 0.032 0.000 0.818 118 A HN 0.490 nan 8.150 nan 0.000 0.443 119 F N 1.603 121.525 119.950 -0.047 0.000 2.102 119 F HA -0.131 4.395 4.527 -0.002 0.000 0.298 119 F C 2.562 178.335 175.800 -0.046 0.000 1.105 119 F CA 1.532 59.488 58.000 -0.073 0.000 1.239 119 F CB -0.796 38.122 39.000 -0.137 0.000 0.991 119 F HN 0.214 nan 8.300 nan 0.000 0.474 120 S N 0.510 116.148 115.700 -0.104 0.000 2.368 120 S HA -0.181 4.288 4.470 -0.002 0.000 0.225 120 S C 2.079 176.599 174.600 -0.133 0.000 1.030 120 S CA 1.294 59.379 58.200 -0.192 0.000 0.999 120 S CB -0.314 62.829 63.200 -0.095 0.000 0.844 120 S HN 0.392 nan 8.310 nan 0.000 0.459 121 R N 1.006 121.459 120.500 -0.079 0.000 2.075 121 R HA 0.040 4.379 4.340 -0.002 0.000 0.232 121 R C 2.606 178.882 176.300 -0.040 0.000 1.126 121 R CA 1.185 57.246 56.100 -0.066 0.000 0.963 121 R CB -0.476 29.777 30.300 -0.078 0.000 0.858 121 R HN 0.410 nan 8.270 nan 0.000 0.435 122 A N 1.288 124.103 122.820 -0.009 0.000 1.898 122 A HA -0.104 4.215 4.320 -0.002 0.000 0.216 122 A C 2.186 179.787 177.584 0.030 0.000 1.181 122 A CA 1.009 53.066 52.037 0.034 0.000 0.620 122 A CB -0.493 18.574 19.000 0.112 0.000 0.819 122 A HN 0.161 nan 8.150 nan 0.000 0.442 123 L N -0.712 120.480 121.223 -0.051 0.000 2.046 123 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 123 L C 2.929 179.836 176.870 0.062 0.000 1.077 123 L CA 1.561 56.383 54.840 -0.030 0.000 0.747 123 L CB -0.390 41.461 42.059 -0.347 0.000 0.896 123 L HN 0.499 nan 8.230 nan 0.000 0.432 124 S N -0.601 115.086 115.700 -0.020 0.000 2.382 124 S HA -0.251 4.217 4.470 -0.002 0.000 0.228 124 S C 1.926 176.542 174.600 0.027 0.000 1.027 124 S CA 1.673 59.873 58.200 0.000 0.000 0.991 124 S CB -0.099 63.081 63.200 -0.033 0.000 0.823 124 S HN 0.449 nan 8.310 nan 0.000 0.469 125 E N -0.155 120.054 120.200 0.016 0.000 2.028 125 E HA -0.137 4.212 4.350 -0.002 0.000 0.191 125 E C 2.127 178.728 176.600 0.003 0.000 0.988 125 E CA 1.231 57.634 56.400 0.005 0.000 0.799 125 E CB -0.261 29.437 29.700 -0.004 0.000 0.755 125 E HN 0.460 nan 8.360 nan 0.000 0.447 126 L N -0.100 121.133 121.223 0.017 0.000 2.083 126 L HA -0.159 4.179 4.340 -0.002 0.000 0.209 126 L C 1.569 178.315 176.870 -0.208 0.000 1.083 126 L CA 1.587 56.372 54.840 -0.091 0.000 0.752 126 L CB -0.189 41.812 42.059 -0.096 0.000 0.899 126 L HN 0.237 nan 8.230 nan 0.000 0.433 127 Y N -0.995 119.281 120.300 -0.040 0.000 2.457 127 Y HA 0.156 4.705 4.550 -0.002 0.000 0.263 127 Y C 0.543 176.420 175.900 -0.038 0.000 1.164 127 Y CA -0.522 57.555 58.100 -0.040 0.000 1.274 127 Y CB 0.147 38.576 38.460 -0.052 0.000 1.097 127 Y HN 0.112 nan 8.280 nan 0.000 0.523 128 Q N 0.473 120.312 119.800 0.064 0.000 2.443 128 Q HA -0.236 4.103 4.340 -0.002 0.000 0.337 128 Q C 0.596 176.616 176.000 0.033 0.000 1.401 128 Q CA 0.674 56.493 55.803 0.028 0.000 0.943 128 Q CB -1.748 26.992 28.738 0.004 0.000 1.177 128 Q HN 0.654 nan 8.270 nan 0.000 0.394 129 L N -1.273 119.971 121.223 0.035 0.000 2.509 129 L HA 0.000 4.339 4.340 -0.002 0.000 0.222 129 L C 0.596 177.463 176.870 -0.004 0.000 1.123 129 L CA 0.492 55.338 54.840 0.010 0.000 0.856 129 L CB -0.153 41.901 42.059 -0.009 0.000 0.985 129 L HN 0.433 nan 8.230 nan 0.000 0.456 130 N N 0.651 119.349 118.700 -0.004 0.000 2.714 130 N HA -0.184 4.554 4.740 -0.002 0.000 0.252 130 N C -0.454 175.049 175.510 -0.013 0.000 1.014 130 N CA -0.004 53.041 53.050 -0.009 0.000 0.735 130 N CB -1.295 37.189 38.487 -0.006 0.000 0.924 130 N HN 0.261 nan 8.380 nan 0.000 0.540 131 L N 0.633 121.844 121.223 -0.019 0.000 2.499 131 L HA 0.078 4.417 4.340 -0.002 0.000 0.273 131 L C 1.641 178.498 176.870 -0.022 0.000 1.195 131 L CA 0.074 54.902 54.840 -0.021 0.000 0.882 131 L CB 0.062 42.103 42.059 -0.030 0.000 1.133 131 L HN 0.267 nan 8.230 nan 0.000 0.483 132 T N -1.861 112.687 114.554 -0.010 0.000 2.766 132 T HA 0.043 4.392 4.350 -0.002 0.000 0.295 132 T C 0.846 175.529 174.700 -0.028 0.000 1.024 132 T CA -0.784 61.313 62.100 -0.005 0.000 1.018 132 T CB 0.987 69.866 68.868 0.018 0.000 1.002 132 T HN 0.508 nan 8.240 nan 0.000 0.532 133 D N -0.088 120.290 120.400 -0.036 0.000 2.149 133 D HA -0.114 4.525 4.640 -0.002 0.000 0.198 133 D C 1.874 178.113 176.300 -0.102 0.000 0.990 133 D CA 1.449 55.358 54.000 -0.152 0.000 0.839 133 D CB -0.256 40.430 40.800 -0.190 0.000 0.948 133 D HN 0.884 nan 8.370 nan 0.000 0.460 134 E N 0.700 120.937 120.200 0.062 0.000 2.077 134 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 134 E C 1.716 178.338 176.600 0.037 0.000 0.989 134 E CA 0.992 57.450 56.400 0.097 0.000 0.800 134 E CB 0.140 29.900 29.700 0.100 0.000 0.746 134 E HN 0.307 nan 8.360 nan 0.000 0.452 135 E N -0.230 119.985 120.200 0.025 0.000 2.106 135 E HA -0.138 4.211 4.350 -0.002 0.000 0.192 135 E C 2.193 178.807 176.600 0.023 0.000 0.984 135 E CA 1.057 57.481 56.400 0.039 0.000 0.806 135 E CB 0.168 29.885 29.700 0.029 0.000 0.750 135 E HN 0.139 nan 8.360 nan 0.000 0.458 136 V N 1.949 121.842 119.914 -0.034 0.000 2.295 136 V HA -0.303 3.816 4.120 -0.002 0.000 0.246 136 V C 2.196 178.249 176.094 -0.069 0.000 1.049 136 V CA 1.904 64.164 62.300 -0.067 0.000 1.024 136 V CB -0.629 31.120 31.823 -0.123 0.000 0.648 136 V HN 0.381 nan 8.190 nan 0.000 0.447 137 N N -0.230 118.418 118.700 -0.087 0.000 2.120 137 N HA -0.196 4.543 4.740 -0.002 0.000 0.188 137 N C 1.942 177.447 175.510 -0.009 0.000 1.024 137 N CA 1.451 54.464 53.050 -0.061 0.000 0.852 137 N CB -0.015 38.461 38.487 -0.018 0.000 1.003 137 N HN 0.373 nan 8.380 nan 0.000 0.424 138 L N 0.896 122.119 121.223 -0.001 0.000 2.056 138 L HA -0.080 4.259 4.340 -0.002 0.000 0.207 138 L C 2.506 179.328 176.870 -0.081 0.000 1.078 138 L CA 1.583 56.429 54.840 0.010 0.000 0.749 138 L CB -1.127 40.954 42.059 0.037 0.000 0.901 138 L HN 0.039 nan 8.230 nan 0.000 0.433 139 S N -0.813 114.827 115.700 -0.099 0.000 2.359 139 S HA -0.215 4.254 4.470 -0.002 0.000 0.224 139 S C 2.138 176.681 174.600 -0.095 0.000 1.035 139 S CA 1.376 59.471 58.200 -0.174 0.000 1.018 139 S CB -0.497 62.722 63.200 0.030 0.000 0.876 139 S HN 0.677 nan 8.310 nan 0.000 0.448 140 A N 0.532 123.340 122.820 -0.020 0.000 1.877 140 A HA -0.013 4.305 4.320 -0.002 0.000 0.216 140 A C 1.966 179.575 177.584 0.041 0.000 1.186 140 A CA 1.640 53.688 52.037 0.020 0.000 0.620 140 A CB -1.130 17.875 19.000 0.009 0.000 0.822 140 A HN 0.649 nan 8.150 nan 0.000 0.443 141 F N 0.840 120.731 119.950 -0.099 0.000 2.091 141 F HA -0.201 4.324 4.527 -0.002 0.000 0.299 141 F C 2.253 178.006 175.800 -0.078 0.000 1.103 141 F CA 2.040 59.988 58.000 -0.088 0.000 1.228 141 F CB -0.417 38.525 39.000 -0.097 0.000 0.984 141 F HN 0.035 nan 8.300 nan 0.000 0.477 142 V N 0.292 120.127 119.914 -0.133 0.000 2.295 142 V HA -0.245 3.873 4.120 -0.002 0.000 0.246 142 V C 2.771 178.776 176.094 -0.149 0.000 1.049 142 V CA 2.006 64.174 62.300 -0.219 0.000 1.024 142 V CB -1.632 30.004 31.823 -0.312 0.000 0.648 142 V HN 0.545 nan 8.190 nan 0.000 0.447 143 G N -0.706 108.056 108.800 -0.063 0.000 2.442 143 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.219 143 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.219 143 G C 1.439 176.377 174.900 0.063 0.000 1.141 143 G CA 0.578 45.703 45.100 0.041 0.000 0.763 143 G HN 0.472 nan 8.290 nan 0.000 0.554 144 E N 0.745 120.954 120.200 0.015 0.000 2.333 144 E HA -0.081 4.268 4.350 -0.002 0.000 0.198 144 E C 2.665 179.275 176.600 0.016 0.000 1.007 144 E CA 0.756 57.189 56.400 0.055 0.000 0.845 144 E CB -0.470 29.205 29.700 -0.042 0.000 0.766 144 E HN 0.409 nan 8.360 nan 0.000 0.507 145 G N 0.712 109.448 108.800 -0.108 0.000 2.470 145 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.220 145 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.220 145 G C 1.569 176.426 174.900 -0.072 0.000 1.121 145 G CA 0.784 45.815 45.100 -0.117 0.000 0.766 145 G HN 0.386 nan 8.290 nan 0.000 0.553 146 G N -0.695 108.066 108.800 -0.065 0.000 2.484 146 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.218 146 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.218 146 G C 1.392 176.126 174.900 -0.277 0.000 1.130 146 G CA 0.556 45.547 45.100 -0.180 0.000 0.784 146 G HN 0.477 nan 8.290 nan 0.000 0.543 147 Y N -1.050 119.203 120.300 -0.078 0.000 2.284 147 Y HA 0.346 4.895 4.550 -0.002 0.000 0.293 147 Y C 1.502 177.329 175.900 -0.121 0.000 1.140 147 Y CA 0.563 58.626 58.100 -0.061 0.000 1.153 147 Y CB 0.285 38.765 38.460 0.032 0.000 1.114 147 Y HN 0.187 nan 8.280 nan 0.000 0.521 148 H N -2.472 116.653 119.070 0.091 0.000 2.959 148 H HA 0.504 5.059 4.556 -0.002 0.000 0.296 148 H C 0.509 175.829 175.328 -0.013 0.000 1.421 148 H CA -0.438 55.627 56.048 0.028 0.000 1.206 148 H CB 1.306 31.089 29.762 0.035 0.000 1.891 148 H HN 0.299 nan 8.280 nan 0.000 0.573 149 G N -0.251 108.646 108.800 0.162 0.000 2.564 149 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.273 149 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.273 149 G C 0.018 174.926 174.900 0.015 0.000 1.242 149 G CA 1.044 46.195 45.100 0.085 0.000 0.951 149 G HN 1.664 nan 8.290 nan 0.000 0.564 150 T N -2.196 112.353 114.554 -0.008 0.000 4.141 150 T HA -0.108 4.241 4.350 -0.002 0.000 0.352 150 T C -1.554 173.170 174.700 0.041 0.000 0.756 150 T CA 1.019 63.136 62.100 0.027 0.000 1.958 150 T CB -2.382 66.517 68.868 0.051 0.000 1.848 150 T HN 1.160 nan 8.240 nan 0.000 0.872 151 P HA 0.176 nan 4.420 nan 0.000 0.259 151 P C 1.107 178.514 177.300 0.178 0.000 1.163 151 P CA 0.598 63.699 63.100 0.001 0.000 0.760 151 P CB 0.657 32.226 31.700 -0.218 0.000 0.762 152 S N 2.537 118.350 115.700 0.189 0.000 2.436 152 S HA 0.092 4.560 4.470 -0.002 0.000 0.228 152 S C 1.643 176.433 174.600 0.316 0.000 1.014 152 S CA 0.863 59.218 58.200 0.259 0.000 0.950 152 S CB -0.727 62.602 63.200 0.215 0.000 0.784 152 S HN 0.724 nan 8.310 nan 0.000 0.504 153 G N 0.596 109.540 108.800 0.241 0.000 2.232 153 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.226 153 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.226 153 G C 1.126 175.766 174.900 -0.432 0.000 0.996 153 G CA 0.326 45.418 45.100 -0.013 0.000 0.626 153 G HN 1.179 nan 8.290 nan 0.000 0.509 154 A N 0.668 123.335 122.820 -0.256 0.000 1.902 154 A HA 0.108 4.426 4.320 -0.002 0.000 0.217 154 A C 1.937 179.426 177.584 -0.158 0.000 1.181 154 A CA 2.531 54.423 52.037 -0.242 0.000 0.623 154 A CB -0.468 18.443 19.000 -0.148 0.000 0.818 154 A HN 0.409 nan 8.150 nan 0.000 0.443 155 D N 0.211 120.556 120.400 -0.092 0.000 2.084 155 D HA -0.165 4.474 4.640 -0.002 0.000 0.194 155 D C 1.785 178.045 176.300 -0.066 0.000 0.990 155 D CA 1.768 55.731 54.000 -0.063 0.000 0.826 155 D CB -0.616 40.151 40.800 -0.055 0.000 0.971 155 D HN 0.806 nan 8.370 nan 0.000 0.453 156 N N -0.189 118.471 118.700 -0.067 0.000 2.166 156 N HA -0.132 4.607 4.740 -0.002 0.000 0.186 156 N C 1.493 176.957 175.510 -0.077 0.000 1.019 156 N CA 1.707 54.726 53.050 -0.051 0.000 0.856 156 N CB -0.736 37.757 38.487 0.009 0.000 0.993 156 N HN -0.011 nan 8.380 nan 0.000 0.426 157 T N 0.036 114.484 114.554 -0.175 0.000 2.708 157 T HA -0.066 4.283 4.350 -0.002 0.000 0.266 157 T C 2.095 176.846 174.700 0.085 0.000 1.037 157 T CA 1.552 63.589 62.100 -0.104 0.000 1.146 157 T CB -0.651 67.907 68.868 -0.516 0.000 0.865 157 T HN 0.521 nan 8.240 nan 0.000 0.435 158 A N 1.291 124.121 122.820 0.017 0.000 1.930 158 A HA 0.216 4.535 4.320 -0.002 0.000 0.217 158 A C 2.602 180.266 177.584 0.133 0.000 1.175 158 A CA 1.715 53.797 52.037 0.074 0.000 0.627 158 A CB -0.972 18.050 19.000 0.036 0.000 0.815 158 A HN 0.506 nan 8.150 nan 0.000 0.443 159 A N -1.574 121.297 122.820 0.084 0.000 1.930 159 A HA -0.063 4.256 4.320 -0.002 0.000 0.217 159 A C 2.338 179.974 177.584 0.088 0.000 1.175 159 A CA 2.266 54.360 52.037 0.096 0.000 0.627 159 A CB -0.898 18.099 19.000 -0.005 0.000 0.815 159 A HN 0.472 nan 8.150 nan 0.000 0.443 160 T N -2.889 111.664 114.554 -0.001 0.000 3.035 160 T HA 0.049 4.398 4.350 -0.002 0.000 0.259 160 T C 1.496 176.075 174.700 -0.203 0.000 1.078 160 T CA 1.133 63.126 62.100 -0.178 0.000 1.132 160 T CB -0.203 68.454 68.868 -0.352 0.000 0.900 160 T HN 0.495 nan 8.240 nan 0.000 0.480 161 Y N 0.930 121.308 120.300 0.129 0.000 2.500 161 Y HA 0.460 5.009 4.550 -0.002 0.000 0.284 161 Y C 1.783 177.713 175.900 0.050 0.000 1.118 161 Y CA 0.140 58.299 58.100 0.098 0.000 1.241 161 Y CB -0.219 38.254 38.460 0.023 0.000 1.171 161 Y HN 0.403 nan 8.280 nan 0.000 0.540 162 G N -0.099 108.778 108.800 0.128 0.000 2.796 162 G HA2 0.210 4.169 3.960 -0.002 0.000 0.226 162 G HA3 0.210 4.169 3.960 -0.002 0.000 0.226 162 G C 0.420 175.252 174.900 -0.114 0.000 1.381 162 G CA -0.297 44.641 45.100 -0.270 0.000 0.867 162 G HN 1.209 nan 8.290 nan 0.000 0.552 163 G N -1.788 106.913 108.800 -0.164 0.000 2.645 163 G HA2 0.124 4.083 3.960 -0.002 0.000 0.239 163 G HA3 0.124 4.083 3.960 -0.002 0.000 0.239 163 G C 0.137 175.032 174.900 -0.008 0.000 1.331 163 G CA 0.102 45.168 45.100 -0.057 0.000 0.890 163 G HN 1.659 nan 8.290 nan 0.000 0.572 164 L N 0.050 121.285 121.223 0.019 0.000 2.292 164 L HA 0.651 4.990 4.340 -0.002 0.000 0.284 164 L C 0.381 177.273 176.870 0.036 0.000 1.065 164 L CA -0.441 54.412 54.840 0.021 0.000 0.806 164 L CB 1.115 43.166 42.059 -0.013 0.000 1.175 164 L HN 0.430 nan 8.230 nan 0.000 0.431 165 I N 4.009 124.619 120.570 0.066 0.000 2.466 165 I HA 0.233 4.402 4.170 -0.002 0.000 0.289 165 I C -0.623 175.577 176.117 0.139 0.000 1.026 165 I CA -0.664 60.695 61.300 0.099 0.000 1.078 165 I CB 2.358 40.432 38.000 0.125 0.000 1.249 165 I HN 0.364 nan 8.210 nan 0.000 0.429 166 L N 8.183 129.473 121.223 0.112 0.000 2.313 166 L HA 0.277 4.616 4.340 -0.002 0.000 0.282 166 L C -1.179 175.791 176.870 0.166 0.000 1.092 166 L CA 0.222 55.125 54.840 0.106 0.000 0.831 166 L CB 0.157 42.236 42.059 0.034 0.000 1.159 166 L HN 0.519 nan 8.230 nan 0.000 0.442 167 Y N 6.942 127.243 120.300 0.002 0.000 2.328 167 Y HA 0.656 5.205 4.550 -0.002 0.000 0.333 167 Y C -0.574 175.237 175.900 -0.148 0.000 0.958 167 Y CA -1.035 56.984 58.100 -0.136 0.000 1.167 167 Y CB 0.585 39.056 38.460 0.019 0.000 1.151 167 Y HN 0.763 nan 8.280 nan 0.000 0.470 168 R N 4.734 125.090 120.500 -0.240 0.000 2.626 168 R HA 0.536 4.875 4.340 -0.002 0.000 0.274 168 R C -1.785 174.362 176.300 -0.256 0.000 1.031 168 R CA -1.198 54.727 56.100 -0.292 0.000 0.898 168 R CB 1.668 31.883 30.300 -0.142 0.000 1.222 168 R HN 0.664 nan 8.270 nan 0.000 0.455 169 R N 2.228 122.596 120.500 -0.220 0.000 2.287 169 R HA 0.118 4.457 4.340 -0.002 0.000 0.327 169 R C -0.723 175.543 176.300 -0.057 0.000 1.109 169 R CA -0.351 55.682 56.100 -0.112 0.000 1.013 169 R CB 1.246 31.497 30.300 -0.081 0.000 1.126 169 R HN 0.551 nan 8.270 nan 0.000 0.503 170 Q N 2.750 122.521 119.800 -0.049 0.000 2.325 170 Q HA 0.111 4.449 4.340 -0.002 0.000 0.262 170 Q C -0.546 175.447 176.000 -0.012 0.000 0.968 170 Q CA -0.468 55.319 55.803 -0.027 0.000 0.877 170 Q CB 0.772 29.491 28.738 -0.032 0.000 1.253 170 Q HN 0.477 nan 8.270 nan 0.000 0.448 171 N N 3.069 121.767 118.700 -0.003 0.000 2.754 171 N HA -0.221 4.518 4.740 -0.002 0.000 0.248 171 N C 0.439 175.954 175.510 0.007 0.000 1.093 171 N CA 1.404 54.456 53.050 0.003 0.000 0.699 171 N CB -1.425 37.064 38.487 0.002 0.000 1.016 171 N HN 1.057 nan 8.380 nan 0.000 0.552 172 G N -1.513 107.292 108.800 0.009 0.000 2.184 172 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.264 172 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.264 172 G C 0.021 174.932 174.900 0.018 0.000 0.975 172 G CA 0.953 46.062 45.100 0.015 0.000 0.642 172 G HN 0.526 nan 8.290 nan 0.000 0.536 173 K N 0.809 121.215 120.400 0.009 0.000 2.182 173 K HA 0.571 4.890 4.320 -0.002 0.000 0.262 173 K C -0.172 176.424 176.600 -0.006 0.000 0.957 173 K CA -0.456 55.837 56.287 0.011 0.000 0.842 173 K CB 1.627 34.133 32.500 0.008 0.000 1.099 173 K HN 0.082 nan 8.250 nan 0.000 0.438 174 S N 1.747 117.454 115.700 0.011 0.000 2.481 174 S HA 0.188 4.657 4.470 -0.002 0.000 0.276 174 S C -0.316 174.200 174.600 -0.141 0.000 1.247 174 S CA -0.627 57.551 58.200 -0.037 0.000 1.053 174 S CB 0.523 63.773 63.200 0.084 0.000 0.925 174 S HN 0.250 nan 8.310 nan 0.000 0.491 175 V N 5.005 124.755 119.914 -0.273 0.000 2.540 175 V HA 0.554 4.673 4.120 -0.002 0.000 0.302 175 V C -1.021 174.840 176.094 -0.388 0.000 1.035 175 V CA -0.655 61.521 62.300 -0.208 0.000 0.873 175 V CB 1.271 33.040 31.823 -0.090 0.000 0.992 175 V HN 0.765 nan 8.190 nan 0.000 0.428 176 F N 4.059 124.031 119.950 0.036 0.000 2.507 176 F HA 0.762 5.288 4.527 -0.002 0.000 0.325 176 F C 0.106 175.875 175.800 -0.053 0.000 1.116 176 F CA -0.731 57.273 58.000 0.007 0.000 0.930 176 F CB 1.980 40.942 39.000 -0.063 0.000 1.146 176 F HN 0.465 nan 8.300 nan 0.000 0.447 177 K N 2.301 122.767 120.400 0.110 0.000 2.527 177 K HA 0.623 4.942 4.320 -0.002 0.000 0.260 177 K C -3.444 173.157 176.600 0.002 0.000 0.937 177 K CA -2.174 54.121 56.287 0.013 0.000 0.826 177 K CB 2.474 34.973 32.500 -0.002 0.000 1.359 177 K HN 0.146 nan 8.250 nan 0.000 0.434 178 P HA 0.140 nan 4.420 nan 0.000 0.271 178 P C -0.646 176.655 177.300 0.003 0.000 1.216 178 P CA -0.110 62.975 63.100 -0.025 0.000 0.776 178 P CB 0.560 32.232 31.700 -0.046 0.000 0.881 179 I N 1.956 122.537 120.570 0.018 0.000 2.307 179 I HA 0.320 4.488 4.170 -0.002 0.000 0.289 179 I C 0.826 176.982 176.117 0.066 0.000 1.021 179 I CA -0.914 60.402 61.300 0.025 0.000 1.224 179 I CB 1.222 39.220 38.000 -0.003 0.000 1.376 179 I HN 0.303 nan 8.210 nan 0.000 0.470 180 A N 7.446 130.310 122.820 0.073 0.000 2.492 180 A HA 0.455 4.774 4.320 -0.002 0.000 0.254 180 A C -0.821 176.887 177.584 0.206 0.000 1.091 180 A CA 0.420 52.517 52.037 0.100 0.000 0.768 180 A CB -0.058 18.978 19.000 0.060 0.000 1.028 180 A HN 0.683 nan 8.150 nan 0.000 0.498 181 F N 1.025 120.969 119.950 -0.009 0.000 2.608 181 F HA 0.374 4.899 4.527 -0.002 0.000 0.309 181 F C 0.661 176.455 175.800 -0.010 0.000 1.103 181 F CA -0.574 57.421 58.000 -0.008 0.000 0.954 181 F CB 1.915 40.911 39.000 -0.005 0.000 1.267 181 F HN 0.672 nan 8.300 nan 0.000 0.444 182 Q N 1.738 121.128 119.800 -0.683 0.000 2.378 182 Q HA 0.171 4.510 4.340 -0.002 0.000 0.216 182 Q C -0.358 175.326 176.000 -0.527 0.000 0.892 182 Q CA 0.242 55.770 55.803 -0.458 0.000 0.931 182 Q CB 0.745 29.300 28.738 -0.305 0.000 1.086 182 Q HN 0.573 nan 8.270 nan 0.000 0.528 183 Q N 1.032 120.239 119.800 -0.988 0.000 2.257 183 Q HA 0.288 4.627 4.340 -0.002 0.000 0.255 183 Q C -0.737 175.157 176.000 -0.176 0.000 0.920 183 Q CA -0.440 55.066 55.803 -0.494 0.000 0.927 183 Q CB 1.476 29.984 28.738 -0.384 0.000 1.229 183 Q HN 0.054 nan 8.270 nan 0.000 0.433 184 R N 2.298 122.727 120.500 -0.119 0.000 2.537 184 R HA 0.121 4.459 4.340 -0.002 0.000 0.280 184 R C -1.078 175.114 176.300 -0.180 0.000 1.058 184 R CA -0.161 55.829 56.100 -0.183 0.000 1.057 184 R CB 0.335 30.416 30.300 -0.364 0.000 0.973 184 R HN 0.416 nan 8.270 nan 0.000 0.438 185 L N 5.625 126.766 121.223 -0.137 0.000 2.264 185 L HA 0.272 4.611 4.340 -0.002 0.000 0.289 185 L C -1.016 175.744 176.870 -0.182 0.000 1.044 185 L CA -0.042 54.766 54.840 -0.055 0.000 0.807 185 L CB 1.093 43.188 42.059 0.059 0.000 1.192 185 L HN 0.550 nan 8.230 nan 0.000 0.425 186 Y N 4.779 125.146 120.300 0.113 0.000 2.404 186 Y HA 0.516 5.065 4.550 -0.002 0.000 0.344 186 Y C -0.116 175.844 175.900 0.099 0.000 0.970 186 Y CA -0.456 57.704 58.100 0.100 0.000 1.180 186 Y CB 0.594 39.102 38.460 0.080 0.000 1.138 186 Y HN 0.357 nan 8.280 nan 0.000 0.510 187 L N 4.075 125.437 121.223 0.232 0.000 2.334 187 L HA 0.680 5.019 4.340 -0.002 0.000 0.276 187 L C -0.718 176.249 176.870 0.163 0.000 1.014 187 L CA -1.300 53.653 54.840 0.188 0.000 0.815 187 L CB 1.706 43.882 42.059 0.195 0.000 1.268 187 L HN 0.236 nan 8.230 nan 0.000 0.428 188 V N 3.243 123.227 119.914 0.117 0.000 2.370 188 V HA 0.380 4.499 4.120 -0.002 0.000 0.283 188 V C -0.044 176.110 176.094 0.099 0.000 1.023 188 V CA -0.618 61.724 62.300 0.070 0.000 0.857 188 V CB 1.804 33.640 31.823 0.022 0.000 0.985 188 V HN 0.424 nan 8.190 nan 0.000 0.443 189 V N 5.769 125.767 119.914 0.140 0.000 2.417 189 V HA 0.534 4.653 4.120 -0.002 0.000 0.291 189 V C -0.214 175.970 176.094 0.149 0.000 1.024 189 V CA -0.548 61.910 62.300 0.263 0.000 0.861 189 V CB 1.942 34.092 31.823 0.545 0.000 0.985 189 V HN 0.620 nan 8.190 nan 0.000 0.436 190 V N 3.458 123.415 119.914 0.071 0.000 2.487 190 V HA 0.708 4.827 4.120 -0.002 0.000 0.298 190 V C 0.629 176.702 176.094 -0.036 0.000 1.028 190 V CA -0.485 61.741 62.300 -0.123 0.000 0.860 190 V CB 1.769 33.534 31.823 -0.096 0.000 0.991 190 V HN 0.945 nan 8.190 nan 0.000 0.427 191 G N 1.657 110.345 108.800 -0.188 0.000 2.338 191 G HA2 0.456 4.414 3.960 -0.002 0.000 0.298 191 G HA3 0.456 4.414 3.960 -0.002 0.000 0.298 191 G C 0.873 175.856 174.900 0.139 0.000 1.140 191 G CA 0.355 45.533 45.100 0.129 0.000 0.860 191 G HN 0.853 nan 8.290 nan 0.000 0.470 192 T N -0.861 113.785 114.554 0.153 0.000 3.067 192 T HA 0.234 4.583 4.350 -0.002 0.000 0.261 192 T C 1.997 176.780 174.700 0.138 0.000 1.110 192 T CA 1.054 63.212 62.100 0.097 0.000 1.113 192 T CB 0.059 68.979 68.868 0.087 0.000 0.917 192 T HN 1.895 nan 8.240 nan 0.000 0.499 193 G N 1.440 110.411 108.800 0.284 0.000 2.162 193 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.260 193 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.260 193 G C 0.006 175.027 174.900 0.201 0.000 0.976 193 G CA 0.202 45.506 45.100 0.340 0.000 0.655 193 G HN 0.669 nan 8.290 nan 0.000 0.533 194 I N 1.133 121.795 120.570 0.153 0.000 2.321 194 I HA 0.256 4.425 4.170 -0.002 0.000 0.291 194 I C 0.063 176.247 176.117 0.112 0.000 0.998 194 I CA -0.643 60.725 61.300 0.113 0.000 1.227 194 I CB 1.247 39.299 38.000 0.086 0.000 1.368 194 I HN 0.082 nan 8.210 nan 0.000 0.466 195 N N 5.418 124.179 118.700 0.101 0.000 2.406 195 N HA 0.475 5.214 4.740 -0.002 0.000 0.251 195 N C -0.361 175.194 175.510 0.075 0.000 1.069 195 N CA -0.378 52.727 53.050 0.092 0.000 0.947 195 N CB 1.188 39.727 38.487 0.086 0.000 1.111 195 N HN 0.689 nan 8.380 nan 0.000 0.497 196 A N 1.951 124.815 122.820 0.073 0.000 2.310 196 A HA 0.285 4.604 4.320 -0.002 0.000 0.299 196 A C 0.309 177.929 177.584 0.059 0.000 1.147 196 A CA -0.563 51.513 52.037 0.064 0.000 0.818 196 A CB 0.893 19.934 19.000 0.068 0.000 1.096 196 A HN 0.501 nan 8.150 nan 0.000 0.495 197 S N 1.773 117.507 115.700 0.057 0.000 2.423 197 S HA 0.166 4.635 4.470 -0.002 0.000 0.302 197 S C 1.367 176.001 174.600 0.057 0.000 1.143 197 S CA 0.061 58.297 58.200 0.059 0.000 1.080 197 S CB -0.373 62.859 63.200 0.054 0.000 1.081 197 S HN 0.719 nan 8.310 nan 0.000 0.522 198 T N 5.207 119.786 114.554 0.042 0.000 2.665 198 T HA -0.174 4.175 4.350 -0.002 0.000 0.268 198 T C 2.126 176.856 174.700 0.049 0.000 1.035 198 T CA 1.748 63.862 62.100 0.024 0.000 1.151 198 T CB -0.491 68.338 68.868 -0.066 0.000 0.862 198 T HN 0.788 nan 8.240 nan 0.000 0.438 199 A N 1.460 124.313 122.820 0.054 0.000 1.908 199 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 199 A C 2.251 179.862 177.584 0.046 0.000 1.181 199 A CA 1.938 54.005 52.037 0.050 0.000 0.627 199 A CB -0.548 18.485 19.000 0.055 0.000 0.818 199 A HN 0.454 nan 8.150 nan 0.000 0.445 200 K N -0.241 120.187 120.400 0.047 0.000 2.026 200 K HA -0.098 4.220 4.320 -0.002 0.000 0.208 200 K C 1.892 178.520 176.600 0.048 0.000 1.048 200 K CA 1.715 58.027 56.287 0.041 0.000 0.929 200 K CB -0.290 32.232 32.500 0.037 0.000 0.713 200 K HN 0.280 nan 8.250 nan 0.000 0.439 201 V N 0.906 120.859 119.914 0.064 0.000 2.295 201 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 201 V C 2.418 178.569 176.094 0.095 0.000 1.049 201 V CA 1.429 63.770 62.300 0.068 0.000 1.024 201 V CB -0.299 31.590 31.823 0.110 0.000 0.648 201 V HN 0.123 nan 8.190 nan 0.000 0.447 202 V N 1.780 121.785 119.914 0.152 0.000 2.332 202 V HA -0.307 3.811 4.120 -0.002 0.000 0.248 202 V C 2.319 178.492 176.094 0.131 0.000 1.055 202 V CA 2.635 65.041 62.300 0.177 0.000 1.038 202 V CB -1.128 30.765 31.823 0.117 0.000 0.651 202 V HN 0.921 nan 8.190 nan 0.000 0.450 203 N N -0.554 118.194 118.700 0.079 0.000 2.409 203 N HA -0.158 4.581 4.740 -0.002 0.000 0.179 203 N C 1.329 176.899 175.510 0.100 0.000 1.032 203 N CA 1.329 54.424 53.050 0.076 0.000 0.898 203 N CB -0.210 38.285 38.487 0.012 0.000 0.971 203 N HN 0.357 nan 8.380 nan 0.000 0.441 204 D N 0.032 120.468 120.400 0.060 0.000 2.144 204 D HA -0.069 4.570 4.640 -0.002 0.000 0.200 204 D C 1.938 178.246 176.300 0.015 0.000 0.978 204 D CA 0.718 54.735 54.000 0.029 0.000 0.833 204 D CB -0.121 40.682 40.800 0.005 0.000 0.961 204 D HN 0.164 nan 8.370 nan 0.000 0.470 205 V N 0.688 120.615 119.914 0.022 0.000 2.427 205 V HA -0.209 3.909 4.120 -0.002 0.000 0.248 205 V C 2.366 178.446 176.094 -0.023 0.000 1.051 205 V CA 1.404 63.716 62.300 0.021 0.000 1.048 205 V CB -0.554 31.304 31.823 0.057 0.000 0.666 205 V HN 0.396 nan 8.190 nan 0.000 0.456 206 H N 0.971 120.024 119.070 -0.029 0.000 2.353 206 H HA -0.151 4.404 4.556 -0.002 0.000 0.300 206 H C 2.359 177.611 175.328 -0.127 0.000 1.090 206 H CA 1.946 57.954 56.048 -0.067 0.000 1.327 206 H CB 0.161 29.924 29.762 0.001 0.000 1.383 206 H HN 0.378 nan 8.280 nan 0.000 0.508 207 K N 0.011 120.408 120.400 -0.005 0.000 2.097 207 K HA -0.154 4.165 4.320 -0.002 0.000 0.206 207 K C 2.451 178.977 176.600 -0.123 0.000 1.049 207 K CA 1.344 57.601 56.287 -0.051 0.000 0.933 207 K CB -0.084 32.423 32.500 0.012 0.000 0.717 207 K HN 0.305 nan 8.250 nan 0.000 0.442 208 M N 1.067 120.596 119.600 -0.118 0.000 2.175 208 M HA -0.193 4.285 4.480 -0.002 0.000 0.264 208 M C 2.157 178.340 176.300 -0.195 0.000 1.063 208 M CA 1.547 56.794 55.300 -0.089 0.000 1.119 208 M CB 0.023 32.631 32.600 0.013 0.000 1.377 208 M HN -0.039 nan 8.290 nan 0.000 0.415 209 K N -0.153 119.942 120.400 -0.508 0.000 2.097 209 K HA -0.191 4.128 4.320 -0.002 0.000 0.206 209 K C 1.871 178.218 176.600 -0.421 0.000 1.049 209 K CA 1.539 57.361 56.287 -0.774 0.000 0.933 209 K CB 0.016 31.730 32.500 -1.310 0.000 0.717 209 K HN 0.514 nan 8.250 nan 0.000 0.442 210 Q N 0.169 119.742 119.800 -0.378 0.000 1.965 210 Q HA -0.193 4.146 4.340 -0.002 0.000 0.200 210 Q C 2.220 178.135 176.000 -0.142 0.000 0.981 210 Q CA 1.760 57.414 55.803 -0.248 0.000 0.834 210 Q CB -0.055 28.549 28.738 -0.224 0.000 0.900 210 Q HN 0.403 nan 8.270 nan 0.000 0.426 211 Q N 0.055 119.789 119.800 -0.111 0.000 2.230 211 Q HA -0.092 4.247 4.340 -0.002 0.000 0.202 211 Q C 0.140 176.118 176.000 -0.037 0.000 0.963 211 Q CA 0.795 56.563 55.803 -0.058 0.000 0.866 211 Q CB 0.361 29.075 28.738 -0.040 0.000 0.931 211 Q HN 0.317 nan 8.270 nan 0.000 0.452 212 Q N -0.453 119.327 119.800 -0.035 0.000 3.122 212 Q HA 0.164 4.502 4.340 -0.002 0.000 0.282 212 Q C -2.202 173.818 176.000 0.033 0.000 0.947 212 Q CA -1.459 54.350 55.803 0.010 0.000 0.812 212 Q CB 1.384 30.145 28.738 0.038 0.000 1.333 212 Q HN 0.067 nan 8.270 nan 0.000 0.430 213 P HA -0.157 nan 4.420 nan 0.000 0.218 213 P C 1.448 178.791 177.300 0.071 0.000 1.152 213 P CA 0.812 63.920 63.100 0.013 0.000 0.826 213 P CB 0.134 31.820 31.700 -0.024 0.000 0.790 214 V N -1.740 118.206 119.914 0.053 0.000 2.427 214 V HA -0.226 3.893 4.120 -0.002 0.000 0.248 214 V C 2.479 178.619 176.094 0.076 0.000 1.051 214 V CA 1.721 64.055 62.300 0.056 0.000 1.048 214 V CB -1.819 30.025 31.823 0.035 0.000 0.666 214 V HN 0.052 nan 8.190 nan 0.000 0.456 215 Q N -0.786 119.065 119.800 0.085 0.000 2.096 215 Q HA -0.086 4.253 4.340 -0.002 0.000 0.197 215 Q C 2.083 178.154 176.000 0.118 0.000 0.964 215 Q CA 1.549 57.404 55.803 0.085 0.000 0.838 215 Q CB -0.144 28.637 28.738 0.072 0.000 0.906 215 Q HN 0.685 nan 8.270 nan 0.000 0.444 216 F N 1.650 121.613 119.950 0.022 0.000 2.102 216 F HA -0.237 4.289 4.527 -0.002 0.000 0.298 216 F C 2.218 178.074 175.800 0.093 0.000 1.105 216 F CA 1.770 59.794 58.000 0.040 0.000 1.239 216 F CB -0.034 38.941 39.000 -0.043 0.000 0.991 216 F HN -0.035 nan 8.300 nan 0.000 0.474 217 K N 0.920 121.461 120.400 0.236 0.000 2.063 217 K HA -0.231 4.088 4.320 -0.002 0.000 0.208 217 K C 2.322 178.986 176.600 0.108 0.000 1.048 217 K CA 1.753 58.137 56.287 0.161 0.000 0.928 217 K CB -0.527 32.044 32.500 0.119 0.000 0.713 217 K HN 0.319 nan 8.250 nan 0.000 0.442 218 R N 0.066 120.607 120.500 0.068 0.000 2.073 218 R HA -0.085 4.254 4.340 -0.002 0.000 0.234 218 R C 2.214 178.516 176.300 0.004 0.000 1.134 218 R CA 1.733 57.859 56.100 0.044 0.000 0.952 218 R CB -0.354 29.968 30.300 0.037 0.000 0.850 218 R HN 0.233 nan 8.270 nan 0.000 0.433 219 L N -0.456 120.745 121.223 -0.037 0.000 2.017 219 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 219 L C 2.504 179.246 176.870 -0.213 0.000 1.073 219 L CA 1.519 56.311 54.840 -0.080 0.000 0.745 219 L CB -0.869 41.171 42.059 -0.031 0.000 0.894 219 L HN 0.266 nan 8.230 nan 0.000 0.432 220 Y N 1.454 121.547 120.300 -0.344 0.000 2.081 220 Y HA -0.349 4.199 4.550 -0.002 0.000 0.280 220 Y C 2.375 178.139 175.900 -0.227 0.000 1.163 220 Y CA 2.060 59.978 58.100 -0.304 0.000 1.135 220 Y CB -0.295 38.070 38.460 -0.158 0.000 0.970 220 Y HN 0.203 nan 8.280 nan 0.000 0.498 221 D N -0.023 120.392 120.400 0.025 0.000 2.123 221 D HA -0.198 4.441 4.640 -0.002 0.000 0.196 221 D C 1.803 178.008 176.300 -0.159 0.000 0.992 221 D CA 1.524 55.484 54.000 -0.066 0.000 0.833 221 D CB -0.509 40.343 40.800 0.088 0.000 0.954 221 D HN 0.406 nan 8.370 nan 0.000 0.455 222 N N -0.121 118.534 118.700 -0.074 0.000 2.104 222 N HA -0.190 4.548 4.740 -0.002 0.000 0.190 222 N C 1.720 177.113 175.510 -0.195 0.000 1.024 222 N CA 0.633 53.661 53.050 -0.037 0.000 0.853 222 N CB -0.649 37.811 38.487 -0.046 0.000 1.008 222 N HN 0.379 nan 8.380 nan 0.000 0.424 223 Y N 1.760 121.739 120.300 -0.535 0.000 2.181 223 Y HA -0.245 4.304 4.550 -0.002 0.000 0.288 223 Y C 2.501 178.096 175.900 -0.509 0.000 1.146 223 Y CA 2.247 59.949 58.100 -0.663 0.000 1.164 223 Y CB -0.634 37.005 38.460 -1.369 0.000 0.982 223 Y HN 0.200 nan 8.280 nan 0.000 0.515 224 T N -2.304 111.774 114.554 -0.793 0.000 2.803 224 T HA -0.254 4.095 4.350 -0.002 0.000 0.269 224 T C 1.548 175.842 174.700 -0.677 0.000 1.052 224 T CA 1.886 63.517 62.100 -0.782 0.000 1.136 224 T CB -0.721 67.744 68.868 -0.672 0.000 0.864 224 T HN 0.520 nan 8.240 nan 0.000 0.467 225 H N 0.755 119.596 119.070 -0.381 0.000 2.428 225 H HA 0.238 4.793 4.556 -0.001 0.000 0.296 225 H C 2.326 177.468 175.328 -0.310 0.000 1.062 225 H CA 1.059 56.939 56.048 -0.280 0.000 1.350 225 H CB -0.168 29.479 29.762 -0.191 0.000 1.403 225 H HN 0.422 nan 8.280 nan 0.000 0.533 226 I N -0.089 120.304 120.570 -0.295 0.000 2.163 226 I HA -0.203 3.966 4.170 -0.002 0.000 0.240 226 I C 2.656 178.503 176.117 -0.451 0.000 1.081 226 I CA 0.780 61.910 61.300 -0.284 0.000 1.353 226 I CB -0.208 37.690 38.000 -0.170 0.000 1.054 226 I HN 0.024 nan 8.210 nan 0.000 0.407 227 V N -0.330 119.155 119.914 -0.715 0.000 2.515 227 V HA -0.278 3.841 4.120 -0.002 0.000 0.250 227 V C 2.626 178.436 176.094 -0.473 0.000 1.058 227 V CA 2.350 64.241 62.300 -0.681 0.000 1.064 227 V CB 0.006 31.423 31.823 -0.677 0.000 0.675 227 V HN 0.498 nan 8.190 nan 0.000 0.461 228 S N -0.694 114.771 115.700 -0.392 0.000 2.359 228 S HA -0.264 4.205 4.470 -0.002 0.000 0.224 228 S C 1.983 176.452 174.600 -0.218 0.000 1.035 228 S CA 1.963 60.008 58.200 -0.257 0.000 1.018 228 S CB -0.297 62.785 63.200 -0.196 0.000 0.876 228 S HN 0.729 nan 8.310 nan 0.000 0.448 229 Q N 0.497 120.166 119.800 -0.218 0.000 2.230 229 Q HA 0.158 4.497 4.340 -0.002 0.000 0.202 229 Q C 2.438 178.307 176.000 -0.219 0.000 0.963 229 Q CA 1.185 56.885 55.803 -0.171 0.000 0.866 229 Q CB -0.803 27.860 28.738 -0.126 0.000 0.931 229 Q HN 0.669 nan 8.270 nan 0.000 0.452 230 A N 1.242 123.840 122.820 -0.371 0.000 1.898 230 A HA -0.164 4.155 4.320 -0.002 0.000 0.216 230 A C 2.171 179.540 177.584 -0.358 0.000 1.181 230 A CA 1.073 52.807 52.037 -0.504 0.000 0.620 230 A CB -0.350 17.932 19.000 -1.197 0.000 0.819 230 A HN 0.227 nan 8.150 nan 0.000 0.442 231 R N -0.381 119.932 120.500 -0.311 0.000 2.081 231 R HA -0.130 4.209 4.340 -0.002 0.000 0.235 231 R C 2.127 178.347 176.300 -0.134 0.000 1.131 231 R CA 1.566 57.544 56.100 -0.204 0.000 0.960 231 R CB -0.305 29.892 30.300 -0.172 0.000 0.856 231 R HN 0.667 nan 8.270 nan 0.000 0.436 232 E N 0.365 120.492 120.200 -0.122 0.000 2.072 232 E HA -0.160 4.189 4.350 -0.002 0.000 0.191 232 E C 2.072 178.646 176.600 -0.044 0.000 0.985 232 E CA 1.051 57.409 56.400 -0.071 0.000 0.801 232 E CB -0.076 29.584 29.700 -0.068 0.000 0.750 232 E HN 0.347 nan 8.360 nan 0.000 0.452 233 A N 1.182 123.963 122.820 -0.066 0.000 1.908 233 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 233 A C 2.178 179.773 177.584 0.018 0.000 1.181 233 A CA 1.144 53.167 52.037 -0.023 0.000 0.627 233 A CB -0.652 18.323 19.000 -0.041 0.000 0.818 233 A HN 0.145 nan 8.150 nan 0.000 0.445 234 L N -1.455 119.729 121.223 -0.064 0.000 2.046 234 L HA -0.222 4.116 4.340 -0.002 0.000 0.208 234 L C 2.852 179.832 176.870 0.184 0.000 1.077 234 L CA 1.471 56.262 54.840 -0.081 0.000 0.747 234 L CB -0.448 41.418 42.059 -0.322 0.000 0.896 234 L HN 0.328 nan 8.230 nan 0.000 0.432 235 Q N 0.157 120.006 119.800 0.082 0.000 2.167 235 Q HA -0.161 4.178 4.340 -0.002 0.000 0.202 235 Q C 1.970 178.028 176.000 0.096 0.000 0.970 235 Q CA 1.434 57.293 55.803 0.092 0.000 0.855 235 Q CB 0.001 28.757 28.738 0.031 0.000 0.911 235 Q HN 0.331 nan 8.270 nan 0.000 0.438 236 K N -1.435 119.015 120.400 0.084 0.000 2.459 236 K HA 0.162 4.481 4.320 -0.002 0.000 0.193 236 K C 0.596 177.254 176.600 0.096 0.000 1.030 236 K CA 0.521 56.849 56.287 0.068 0.000 1.026 236 K CB 0.353 32.878 32.500 0.042 0.000 0.809 236 K HN 0.300 nan 8.250 nan 0.000 0.504 237 G N 2.562 111.475 108.800 0.187 0.000 2.176 237 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.252 237 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.252 237 G C -0.592 174.417 174.900 0.182 0.000 1.024 237 G CA 0.215 45.441 45.100 0.210 0.000 0.755 237 G HN 0.331 nan 8.290 nan 0.000 0.507 238 D N 0.280 120.780 120.400 0.168 0.000 2.485 238 D HA 0.411 5.050 4.640 -0.002 0.000 0.221 238 D C 1.807 178.186 176.300 0.132 0.000 1.112 238 D CA -0.578 53.492 54.000 0.117 0.000 0.911 238 D CB 0.155 40.997 40.800 0.071 0.000 1.019 238 D HN 0.207 nan 8.370 nan 0.000 0.516 239 L N 2.178 123.496 121.223 0.157 0.000 2.156 239 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 239 L C 2.355 179.296 176.870 0.118 0.000 1.095 239 L CA 0.699 55.635 54.840 0.160 0.000 0.770 239 L CB -0.082 42.087 42.059 0.185 0.000 0.914 239 L HN 0.447 nan 8.230 nan 0.000 0.439 240 Q N 0.274 120.132 119.800 0.096 0.000 2.050 240 Q HA -0.223 4.116 4.340 -0.002 0.000 0.202 240 Q C 2.397 178.441 176.000 0.072 0.000 0.980 240 Q CA 1.557 57.406 55.803 0.076 0.000 0.840 240 Q CB 0.094 28.868 28.738 0.060 0.000 0.898 240 Q HN 0.336 nan 8.270 nan 0.000 0.424 241 R N -0.148 120.391 120.500 0.066 0.000 2.081 241 R HA -0.169 4.170 4.340 -0.002 0.000 0.235 241 R C 2.407 178.753 176.300 0.076 0.000 1.131 241 R CA 1.282 57.416 56.100 0.055 0.000 0.960 241 R CB -0.387 29.934 30.300 0.034 0.000 0.856 241 R HN 0.262 nan 8.270 nan 0.000 0.436 242 L N 0.218 121.495 121.223 0.090 0.000 2.012 242 L HA -0.117 4.222 4.340 -0.002 0.000 0.210 242 L C 2.184 179.181 176.870 0.211 0.000 1.073 242 L CA 2.283 57.208 54.840 0.141 0.000 0.748 242 L CB -0.983 41.145 42.059 0.115 0.000 0.891 242 L HN 0.232 nan 8.230 nan 0.000 0.431 243 G N -1.780 107.105 108.800 0.143 0.000 2.446 243 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.217 243 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.217 243 G C 1.449 176.414 174.900 0.108 0.000 1.168 243 G CA 0.557 45.726 45.100 0.114 0.000 0.771 243 G HN 0.419 nan 8.290 nan 0.000 0.551 244 Q N -0.025 119.834 119.800 0.098 0.000 2.112 244 Q HA -0.054 4.285 4.340 -0.002 0.000 0.206 244 Q C 2.778 178.849 176.000 0.119 0.000 0.987 244 Q CA 1.071 56.926 55.803 0.087 0.000 0.858 244 Q CB -0.357 28.420 28.738 0.065 0.000 0.905 244 Q HN 0.524 nan 8.270 nan 0.000 0.420 245 L N -0.450 120.876 121.223 0.171 0.000 2.156 245 L HA -0.136 4.202 4.340 -0.002 0.000 0.208 245 L C 2.515 179.621 176.870 0.392 0.000 1.095 245 L CA 0.592 55.585 54.840 0.254 0.000 0.770 245 L CB -0.314 41.870 42.059 0.208 0.000 0.914 245 L HN 0.219 nan 8.230 nan 0.000 0.439 246 M N -0.361 119.407 119.600 0.281 0.000 2.080 246 M HA -0.215 4.264 4.480 -0.002 0.000 0.260 246 M C 2.021 178.354 176.300 0.054 0.000 1.068 246 M CA 1.654 56.935 55.300 -0.032 0.000 1.109 246 M CB -0.472 32.063 32.600 -0.108 0.000 1.342 246 M HN 0.280 nan 8.290 nan 0.000 0.405 247 N N 0.741 119.493 118.700 0.086 0.000 2.104 247 N HA -0.113 4.626 4.740 -0.002 0.000 0.190 247 N C 1.688 177.286 175.510 0.147 0.000 1.024 247 N CA 1.785 54.895 53.050 0.099 0.000 0.853 247 N CB -0.543 37.986 38.487 0.070 0.000 1.008 247 N HN 0.365 nan 8.380 nan 0.000 0.424 248 A N 0.864 123.770 122.820 0.143 0.000 1.930 248 A HA -0.140 4.178 4.320 -0.002 0.000 0.217 248 A C 2.109 179.796 177.584 0.172 0.000 1.175 248 A CA 1.501 53.620 52.037 0.137 0.000 0.627 248 A CB -0.889 18.180 19.000 0.115 0.000 0.815 248 A HN 0.478 nan 8.150 nan 0.000 0.443 249 N N -1.732 117.104 118.700 0.228 0.000 2.120 249 N HA -0.253 4.486 4.740 -0.002 0.000 0.188 249 N C 1.830 177.470 175.510 0.217 0.000 1.024 249 N CA 1.343 54.557 53.050 0.274 0.000 0.852 249 N CB -0.210 38.460 38.487 0.305 0.000 1.003 249 N HN 0.703 nan 8.380 nan 0.000 0.424 250 H N 0.454 119.579 119.070 0.092 0.000 2.353 250 H HA -0.109 4.445 4.556 -0.002 0.000 0.300 250 H C 1.706 177.085 175.328 0.086 0.000 1.090 250 H CA 2.006 58.098 56.048 0.073 0.000 1.327 250 H CB -0.278 29.509 29.762 0.042 0.000 1.383 250 H HN 0.218 nan 8.280 nan 0.000 0.508 251 D N -0.141 120.331 120.400 0.119 0.000 2.123 251 D HA -0.148 4.491 4.640 -0.002 0.000 0.196 251 D C 2.285 178.602 176.300 0.029 0.000 0.992 251 D CA 1.107 55.145 54.000 0.063 0.000 0.833 251 D CB -0.230 40.628 40.800 0.098 0.000 0.954 251 D HN 0.443 nan 8.370 nan 0.000 0.455 252 L N -0.393 120.883 121.223 0.089 0.000 2.141 252 L HA -0.168 4.170 4.340 -0.002 0.000 0.209 252 L C 2.668 179.636 176.870 0.163 0.000 1.094 252 L CA 0.575 55.505 54.840 0.150 0.000 0.763 252 L CB -0.233 41.942 42.059 0.194 0.000 0.908 252 L HN 0.213 nan 8.230 nan 0.000 0.437 253 C N -0.281 119.065 119.300 0.077 0.000 2.429 253 C HA -0.127 4.332 4.460 -0.002 0.000 0.277 253 C C 2.871 177.776 174.990 -0.142 0.000 1.262 253 C CA 0.533 59.515 59.018 -0.059 0.000 1.733 253 C CB -0.949 26.733 27.740 -0.097 0.000 2.010 253 C HN 0.447 nan 8.230 nan 0.000 0.483 254 R N 0.471 120.852 120.500 -0.198 0.000 2.105 254 R HA -0.177 4.162 4.340 -0.002 0.000 0.239 254 R C 2.133 178.396 176.300 -0.061 0.000 1.135 254 R CA 1.381 57.396 56.100 -0.142 0.000 0.967 254 R CB -0.357 29.870 30.300 -0.121 0.000 0.861 254 R HN 0.686 nan 8.270 nan 0.000 0.442 255 Q N 0.401 120.186 119.800 -0.025 0.000 2.378 255 Q HA -0.011 4.327 4.340 -0.002 0.000 0.205 255 Q C 1.732 177.737 176.000 0.008 0.000 0.954 255 Q CA 0.747 56.555 55.803 0.008 0.000 0.901 255 Q CB 0.195 28.953 28.738 0.035 0.000 0.981 255 Q HN 0.517 nan 8.270 nan 0.000 0.483 256 I N -2.866 117.690 120.570 -0.024 0.000 3.861 256 I HA 0.244 4.413 4.170 -0.002 0.000 0.329 256 I C -0.384 175.679 176.117 -0.091 0.000 1.321 256 I CA -0.172 61.098 61.300 -0.050 0.000 1.126 256 I CB 0.221 38.139 38.000 -0.138 0.000 1.018 256 I HN -0.086 nan 8.210 nan 0.000 0.407 257 D N 1.539 121.893 120.400 -0.077 0.000 2.716 257 D HA -0.158 4.481 4.640 -0.002 0.000 0.239 257 D C 0.680 176.918 176.300 -0.102 0.000 1.125 257 D CA 1.089 55.047 54.000 -0.070 0.000 0.681 257 D CB -0.771 40.006 40.800 -0.039 0.000 1.070 257 D HN 0.472 nan 8.370 nan 0.000 0.432 258 V N -2.680 117.152 119.914 -0.137 0.000 3.380 258 V HA 0.439 4.557 4.120 -0.002 0.000 0.307 258 V C 0.963 177.026 176.094 -0.052 0.000 1.434 258 V CA 0.437 62.656 62.300 -0.134 0.000 1.075 258 V CB 0.839 32.491 31.823 -0.285 0.000 0.954 258 V HN 0.264 nan 8.190 nan 0.000 0.444 259 S N 0.397 116.064 115.700 -0.055 0.000 2.694 259 S HA 0.782 5.250 4.470 -0.002 0.000 0.278 259 S C 0.085 174.698 174.600 0.023 0.000 1.152 259 S CA 0.363 58.560 58.200 -0.005 0.000 1.010 259 S CB 1.421 64.597 63.200 -0.039 0.000 1.104 259 S HN 1.234 nan 8.310 nan 0.000 0.547 260 C N 0.187 119.518 119.300 0.053 0.000 3.320 260 C HA 0.604 5.062 4.460 -0.002 0.000 0.335 260 C C 1.326 176.348 174.990 0.054 0.000 1.430 260 C CA -0.866 58.179 59.018 0.045 0.000 1.271 260 C CB 0.668 28.434 27.740 0.044 0.000 1.609 260 C HN 1.057 nan 8.230 nan 0.000 0.457 261 R N 0.555 121.079 120.500 0.040 0.000 2.103 261 R HA -0.158 4.181 4.340 -0.002 0.000 0.242 261 R C 1.762 178.084 176.300 0.036 0.000 1.142 261 R CA 2.716 58.838 56.100 0.036 0.000 0.960 261 R CB -0.160 30.155 30.300 0.025 0.000 0.858 261 R HN 0.904 nan 8.270 nan 0.000 0.439 262 E N 0.380 120.601 120.200 0.035 0.000 2.051 262 E HA -0.156 4.193 4.350 -0.002 0.000 0.192 262 E C 1.993 178.614 176.600 0.035 0.000 0.991 262 E CA 1.170 57.586 56.400 0.027 0.000 0.799 262 E CB -0.171 29.546 29.700 0.027 0.000 0.748 262 E HN 0.309 nan 8.360 nan 0.000 0.449 263 L N 0.818 122.077 121.223 0.060 0.000 2.093 263 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 263 L C 2.270 179.187 176.870 0.078 0.000 1.085 263 L CA 0.923 55.813 54.840 0.082 0.000 0.755 263 L CB -0.292 41.847 42.059 0.134 0.000 0.904 263 L HN 0.109 nan 8.230 nan 0.000 0.435 264 E N -0.457 119.800 120.200 0.096 0.000 2.077 264 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 264 E C 2.349 178.968 176.600 0.033 0.000 0.989 264 E CA 1.487 57.940 56.400 0.088 0.000 0.800 264 E CB -0.360 29.397 29.700 0.095 0.000 0.746 264 E HN 0.293 nan 8.360 nan 0.000 0.452 265 S N 0.207 115.923 115.700 0.025 0.000 2.368 265 S HA -0.114 4.355 4.470 -0.002 0.000 0.225 265 S C 2.110 176.708 174.600 -0.002 0.000 1.030 265 S CA 0.897 59.104 58.200 0.011 0.000 0.999 265 S CB -0.200 63.003 63.200 0.005 0.000 0.844 265 S HN 0.168 nan 8.310 nan 0.000 0.459 266 I N 1.864 122.428 120.570 -0.010 0.000 2.142 266 I HA -0.166 4.003 4.170 -0.002 0.000 0.240 266 I C 2.485 178.581 176.117 -0.035 0.000 1.078 266 I CA 1.553 62.838 61.300 -0.026 0.000 1.343 266 I CB -0.606 37.379 38.000 -0.024 0.000 1.046 266 I HN 0.363 nan 8.210 nan 0.000 0.405 267 V N -1.425 118.449 119.914 -0.067 0.000 2.407 267 V HA -0.233 3.886 4.120 -0.002 0.000 0.248 267 V C 2.327 178.377 176.094 -0.072 0.000 1.055 267 V CA 1.384 63.609 62.300 -0.126 0.000 1.049 267 V CB -0.869 30.745 31.823 -0.347 0.000 0.662 267 V HN 0.398 nan 8.190 nan 0.000 0.455 268 Q N 0.847 120.625 119.800 -0.036 0.000 2.079 268 Q HA -0.116 4.222 4.340 -0.002 0.000 0.200 268 Q C 2.437 178.454 176.000 0.029 0.000 0.974 268 Q CA 2.480 58.281 55.803 -0.004 0.000 0.840 268 Q CB -0.984 27.760 28.738 0.009 0.000 0.898 268 Q HN 0.755 nan 8.270 nan 0.000 0.430 269 T N 0.744 115.327 114.554 0.048 0.000 2.777 269 T HA -0.133 4.216 4.350 -0.002 0.000 0.266 269 T C 2.127 176.926 174.700 0.165 0.000 1.040 269 T CA 1.206 63.382 62.100 0.126 0.000 1.141 269 T CB -0.395 68.518 68.868 0.075 0.000 0.868 269 T HN 0.310 nan 8.240 nan 0.000 0.444 270 C N 1.390 120.731 119.300 0.068 0.000 2.413 270 C HA -0.069 4.390 4.460 -0.002 0.000 0.276 270 C C 2.897 177.933 174.990 0.077 0.000 1.236 270 C CA 0.671 59.726 59.018 0.062 0.000 1.735 270 C CB -0.967 26.779 27.740 0.010 0.000 2.031 270 C HN 0.551 nan 8.230 nan 0.000 0.474 271 R N -0.060 120.463 120.500 0.038 0.000 2.075 271 R HA -0.104 4.234 4.340 -0.002 0.000 0.232 271 R C 2.179 178.486 176.300 0.011 0.000 1.126 271 R CA 1.776 57.889 56.100 0.021 0.000 0.963 271 R CB -0.794 29.506 30.300 -0.000 0.000 0.858 271 R HN 0.508 nan 8.270 nan 0.000 0.435 272 T N 0.113 114.672 114.554 0.009 0.000 2.759 272 T HA -0.165 4.184 4.350 -0.002 0.000 0.269 272 T C 0.821 175.382 174.700 -0.231 0.000 1.042 272 T CA 1.332 63.372 62.100 -0.099 0.000 1.140 272 T CB -0.196 68.618 68.868 -0.089 0.000 0.864 272 T HN 0.276 nan 8.240 nan 0.000 0.455 273 Y N 0.535 120.826 120.300 -0.015 0.000 2.537 273 Y HA 0.411 4.960 4.550 -0.001 0.000 0.303 273 Y C 1.610 177.505 175.900 -0.009 0.000 1.176 273 Y CA -0.257 57.834 58.100 -0.014 0.000 1.273 273 Y CB -0.021 38.427 38.460 -0.020 0.000 1.110 273 Y HN 0.309 nan 8.280 nan 0.000 0.518 274 G N -0.226 108.607 108.800 0.055 0.000 2.131 274 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.223 274 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.223 274 G C 0.298 175.228 174.900 0.050 0.000 0.990 274 G CA -0.195 44.927 45.100 0.037 0.000 0.671 274 G HN 0.614 nan 8.290 nan 0.000 0.521 275 A N -0.242 122.612 122.820 0.058 0.000 2.498 275 A HA 0.648 4.967 4.320 -0.002 0.000 0.239 275 A C 1.635 179.248 177.584 0.048 0.000 1.068 275 A CA 0.530 52.599 52.037 0.055 0.000 0.766 275 A CB 0.220 19.248 19.000 0.047 0.000 1.003 275 A HN 0.838 nan 8.150 nan 0.000 0.497 276 L N 1.947 123.206 121.223 0.059 0.000 2.141 276 L HA 0.105 4.444 4.340 -0.002 0.000 0.209 276 L C 1.345 178.248 176.870 0.056 0.000 1.094 276 L CA 1.113 55.990 54.840 0.061 0.000 0.763 276 L CB -0.524 41.584 42.059 0.081 0.000 0.908 276 L HN 0.833 nan 8.230 nan 0.000 0.437 277 G N -1.182 107.647 108.800 0.049 0.000 2.703 277 G HA2 0.678 4.637 3.960 -0.002 0.000 0.294 277 G HA3 0.678 4.637 3.960 -0.002 0.000 0.294 277 G C -2.068 172.835 174.900 0.006 0.000 1.451 277 G CA 0.146 45.265 45.100 0.031 0.000 0.869 277 G HN 0.074 nan 8.290 nan 0.000 0.516 278 A N 0.921 123.723 122.820 -0.030 0.000 2.517 278 A HA 0.947 5.266 4.320 -0.002 0.000 0.297 278 A C -0.634 176.866 177.584 -0.140 0.000 1.050 278 A CA -0.520 51.476 52.037 -0.067 0.000 0.694 278 A CB 1.846 20.804 19.000 -0.070 0.000 1.277 278 A HN 1.481 nan 8.150 nan 0.000 0.400 279 K N 0.933 121.266 120.400 -0.112 0.000 2.579 279 K HA 0.676 4.995 4.320 -0.002 0.000 0.284 279 K C -0.887 175.760 176.600 0.078 0.000 0.990 279 K CA -1.045 55.214 56.287 -0.047 0.000 0.880 279 K CB 0.857 33.398 32.500 0.069 0.000 1.488 279 K HN 1.071 nan 8.250 nan 0.000 0.425 280 L N -0.652 120.757 121.223 0.312 0.000 2.467 280 L HA 0.484 4.823 4.340 -0.002 0.000 0.270 280 L C -0.064 176.886 176.870 0.134 0.000 1.205 280 L CA 0.288 55.253 54.840 0.209 0.000 0.828 280 L CB 1.203 43.402 42.059 0.233 0.000 1.101 280 L HN 0.663 nan 8.230 nan 0.000 0.479 281 S N 1.360 117.125 115.700 0.108 0.000 2.659 281 S HA 0.802 5.270 4.470 -0.002 0.000 0.312 281 S C 0.033 174.678 174.600 0.074 0.000 1.114 281 S CA 0.311 58.559 58.200 0.081 0.000 1.063 281 S CB 0.113 63.361 63.200 0.081 0.000 0.996 281 S HN 1.733 nan 8.310 nan 0.000 0.478 282 G N 3.648 112.477 108.800 0.048 0.000 2.516 282 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.220 282 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.220 282 G C 0.771 175.668 174.900 -0.005 0.000 1.165 282 G CA 0.181 45.284 45.100 0.006 0.000 1.013 282 G HN 0.721 nan 8.290 nan 0.000 0.590 283 T N 1.815 116.374 114.554 0.010 0.000 2.788 283 T HA 0.336 4.685 4.350 -0.002 0.000 0.268 283 T C 1.955 176.815 174.700 0.266 0.000 1.044 283 T CA 2.735 64.891 62.100 0.093 0.000 1.139 283 T CB -1.053 67.848 68.868 0.055 0.000 0.867 283 T HN 2.528 nan 8.240 nan 0.000 0.454 284 G N 1.036 109.930 108.800 0.157 0.000 2.681 284 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.220 284 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.220 284 G C -0.282 174.676 174.900 0.097 0.000 1.353 284 G CA -0.375 44.802 45.100 0.127 0.000 0.872 284 G HN 0.357 nan 8.290 nan 0.000 0.557 285 R N -0.754 119.788 120.500 0.069 0.000 3.405 285 R HA -0.035 4.304 4.340 -0.002 0.000 0.258 285 R C 1.164 177.504 176.300 0.067 0.000 1.030 285 R CA 2.013 58.147 56.100 0.056 0.000 0.691 285 R CB -1.783 28.543 30.300 0.044 0.000 1.093 285 R HN 2.692 nan 8.270 nan 0.000 0.448 286 G N -2.554 106.294 108.800 0.080 0.000 2.265 286 G HA2 0.340 4.299 3.960 -0.002 0.000 0.246 286 G HA3 0.340 4.299 3.960 -0.002 0.000 0.246 286 G C 0.432 175.395 174.900 0.105 0.000 1.299 286 G CA -0.061 45.093 45.100 0.089 0.000 1.117 286 G HN 1.067 nan 8.290 nan 0.000 0.485 287 G N -0.434 108.436 108.800 0.118 0.000 2.583 287 G HA2 0.165 4.124 3.960 -0.002 0.000 0.292 287 G HA3 0.165 4.124 3.960 -0.002 0.000 0.292 287 G C 0.564 175.560 174.900 0.159 0.000 1.203 287 G CA 1.702 46.883 45.100 0.134 0.000 0.987 287 G HN 2.426 nan 8.290 nan 0.000 0.554 288 I N -1.492 119.174 120.570 0.160 0.000 2.797 288 I HA 0.907 5.076 4.170 -0.002 0.000 0.307 288 I C 0.195 176.398 176.117 0.142 0.000 1.033 288 I CA -0.687 60.725 61.300 0.187 0.000 1.071 288 I CB 2.090 40.246 38.000 0.260 0.000 1.255 288 I HN 1.429 nan 8.210 nan 0.000 0.445 289 A N 3.533 126.429 122.820 0.126 0.000 2.384 289 A HA 0.841 5.160 4.320 -0.002 0.000 0.312 289 A C -1.132 176.510 177.584 0.097 0.000 1.113 289 A CA -0.778 51.313 52.037 0.091 0.000 0.779 289 A CB 1.979 21.006 19.000 0.046 0.000 1.307 289 A HN 0.817 nan 8.150 nan 0.000 0.436 290 V N 0.625 120.580 119.914 0.068 0.000 2.588 290 V HA 0.763 4.882 4.120 -0.002 0.000 0.304 290 V C -0.214 175.901 176.094 0.035 0.000 1.042 290 V CA 0.062 62.407 62.300 0.074 0.000 0.877 290 V CB 1.415 33.286 31.823 0.081 0.000 0.996 290 V HN 1.676 nan 8.190 nan 0.000 0.425 291 A N 6.274 129.124 122.820 0.050 0.000 2.330 291 A HA 0.823 5.142 4.320 -0.002 0.000 0.327 291 A C -1.089 176.537 177.584 0.070 0.000 1.155 291 A CA -0.625 51.436 52.037 0.040 0.000 0.803 291 A CB 1.442 20.461 19.000 0.032 0.000 1.208 291 A HN 1.147 nan 8.150 nan 0.000 0.477 292 L N 2.698 123.962 121.223 0.068 0.000 2.265 292 L HA 0.701 5.040 4.340 -0.002 0.000 0.288 292 L C 0.368 177.304 176.870 0.110 0.000 1.058 292 L CA 0.140 55.040 54.840 0.100 0.000 0.809 292 L CB 0.879 42.996 42.059 0.096 0.000 1.179 292 L HN 0.829 nan 8.230 nan 0.000 0.429 293 A N 4.007 126.915 122.820 0.147 0.000 2.306 293 A HA 0.733 5.052 4.320 -0.002 0.000 0.330 293 A C 0.901 178.582 177.584 0.162 0.000 1.146 293 A CA -0.012 52.105 52.037 0.133 0.000 0.827 293 A CB 1.117 20.190 19.000 0.121 0.000 1.178 293 A HN 1.056 nan 8.150 nan 0.000 0.490 294 A N 0.695 123.580 122.820 0.108 0.000 2.067 294 A HA 0.401 4.720 4.320 -0.002 0.000 0.217 294 A C 1.094 178.737 177.584 0.099 0.000 1.156 294 A CA 1.580 53.683 52.037 0.109 0.000 0.683 294 A CB -0.549 18.491 19.000 0.067 0.000 0.808 294 A HN 1.928 nan 8.150 nan 0.000 0.455 295 S N -3.723 111.965 115.700 -0.019 0.000 2.661 295 S HA 0.391 4.859 4.470 -0.002 0.000 0.268 295 S C 0.617 174.857 174.600 -0.600 0.000 1.162 295 S CA 0.276 58.282 58.200 -0.324 0.000 0.817 295 S CB 0.643 63.729 63.200 -0.191 0.000 1.141 295 S HN 0.267 nan 8.310 nan 0.000 0.477 296 S N 0.124 115.296 115.700 -0.879 0.000 2.368 296 S HA -0.086 4.383 4.470 -0.002 0.000 0.224 296 S C 1.105 175.571 174.600 -0.224 0.000 1.029 296 S CA 2.024 59.899 58.200 -0.541 0.000 0.988 296 S CB -1.007 61.944 63.200 -0.415 0.000 0.838 296 S HN 0.663 nan 8.310 nan 0.000 0.462 297 D N 1.032 121.324 120.400 -0.179 0.000 2.117 297 D HA -0.052 4.586 4.640 -0.002 0.000 0.197 297 D C 2.284 178.548 176.300 -0.060 0.000 0.987 297 D CA 1.060 55.006 54.000 -0.091 0.000 0.829 297 D CB -0.271 40.487 40.800 -0.069 0.000 0.961 297 D HN 0.522 nan 8.370 nan 0.000 0.460 298 Q N -0.217 119.545 119.800 -0.063 0.000 2.224 298 Q HA -0.085 4.253 4.340 -0.002 0.000 0.203 298 Q C 2.125 178.124 176.000 -0.002 0.000 0.970 298 Q CA 0.552 56.344 55.803 -0.017 0.000 0.865 298 Q CB 0.067 28.803 28.738 -0.004 0.000 0.922 298 Q HN 0.196 nan 8.270 nan 0.000 0.445 299 R N 0.870 121.356 120.500 -0.024 0.000 2.096 299 R HA -0.159 4.180 4.340 -0.002 0.000 0.235 299 R C 1.320 177.611 176.300 -0.015 0.000 1.127 299 R CA 1.647 57.747 56.100 -0.001 0.000 0.968 299 R CB 0.094 30.401 30.300 0.011 0.000 0.861 299 R HN 0.179 nan 8.270 nan 0.000 0.440 300 D N 0.389 120.772 120.400 -0.028 0.000 2.123 300 D HA -0.177 4.462 4.640 -0.002 0.000 0.196 300 D C 1.711 177.989 176.300 -0.036 0.000 0.992 300 D CA 1.704 55.684 54.000 -0.032 0.000 0.833 300 D CB -0.318 40.464 40.800 -0.030 0.000 0.954 300 D HN 0.416 nan 8.370 nan 0.000 0.455 301 A N 0.453 123.267 122.820 -0.010 0.000 1.930 301 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 301 A C 2.386 179.956 177.584 -0.023 0.000 1.175 301 A CA 0.790 52.838 52.037 0.018 0.000 0.627 301 A CB -0.632 18.420 19.000 0.088 0.000 0.815 301 A HN 0.193 nan 8.150 nan 0.000 0.443 302 I N -0.533 120.035 120.570 -0.004 0.000 2.179 302 I HA -0.216 3.953 4.170 -0.002 0.000 0.242 302 I C 2.362 178.389 176.117 -0.150 0.000 1.088 302 I CA 1.152 62.430 61.300 -0.037 0.000 1.357 302 I CB -0.392 37.617 38.000 0.016 0.000 1.051 302 I HN 0.148 nan 8.210 nan 0.000 0.409 303 V N 0.919 120.764 119.914 -0.116 0.000 2.287 303 V HA -0.325 3.794 4.120 -0.002 0.000 0.248 303 V C 2.470 178.451 176.094 -0.187 0.000 1.053 303 V CA 1.913 64.130 62.300 -0.138 0.000 1.027 303 V CB -0.738 31.026 31.823 -0.098 0.000 0.646 303 V HN 0.381 nan 8.190 nan 0.000 0.447 304 K N 0.056 120.345 120.400 -0.185 0.000 2.063 304 K HA -0.158 4.161 4.320 -0.002 0.000 0.208 304 K C 2.241 178.625 176.600 -0.361 0.000 1.048 304 K CA 1.606 57.769 56.287 -0.208 0.000 0.928 304 K CB -0.693 31.722 32.500 -0.142 0.000 0.713 304 K HN 0.579 nan 8.250 nan 0.000 0.442 305 G N 1.166 109.564 108.800 -0.669 0.000 2.408 305 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.217 305 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.217 305 G C 1.496 176.002 174.900 -0.657 0.000 1.150 305 G CA 0.424 44.733 45.100 -1.318 0.000 0.776 305 G HN 0.090 nan 8.290 nan 0.000 0.542 306 L N -0.167 120.810 121.223 -0.410 0.000 2.056 306 L HA -0.005 4.333 4.340 -0.002 0.000 0.207 306 L C 2.933 179.683 176.870 -0.199 0.000 1.078 306 L CA 1.161 55.859 54.840 -0.236 0.000 0.749 306 L CB -0.240 41.706 42.059 -0.188 0.000 0.901 306 L HN 0.145 nan 8.230 nan 0.000 0.433 307 K N -0.207 120.071 120.400 -0.203 0.000 2.147 307 K HA -0.112 4.207 4.320 -0.002 0.000 0.205 307 K C 2.078 178.595 176.600 -0.138 0.000 1.049 307 K CA 1.288 57.477 56.287 -0.163 0.000 0.936 307 K CB -0.117 32.295 32.500 -0.147 0.000 0.722 307 K HN 0.302 nan 8.250 nan 0.000 0.446 308 A N 0.895 123.623 122.820 -0.154 0.000 1.943 308 A HA -0.008 4.311 4.320 -0.002 0.000 0.213 308 A C 1.647 179.186 177.584 -0.075 0.000 1.181 308 A CA 0.881 52.854 52.037 -0.107 0.000 0.653 308 A CB 0.241 19.180 19.000 -0.102 0.000 0.833 308 A HN 0.002 nan 8.150 nan 0.000 0.451 309 K N -1.920 118.428 120.400 -0.086 0.000 2.380 309 K HA 0.187 4.506 4.320 -0.002 0.000 0.198 309 K C -0.199 176.383 176.600 -0.030 0.000 1.070 309 K CA 0.239 56.511 56.287 -0.024 0.000 1.040 309 K CB 0.201 32.736 32.500 0.058 0.000 0.903 309 K HN 0.296 nan 8.250 nan 0.000 0.549 310 C N 4.855 124.115 119.300 -0.067 0.000 2.492 310 C HA 0.357 4.816 4.460 -0.002 0.000 0.284 310 C C -1.554 173.387 174.990 -0.083 0.000 1.082 310 C CA -2.022 56.958 59.018 -0.062 0.000 1.555 310 C CB 0.251 27.951 27.740 -0.067 0.000 1.798 310 C HN 0.164 nan 8.230 nan 0.000 0.413 311 P HA -0.091 nan 4.420 nan 0.000 0.225 311 P C 0.887 178.132 177.300 -0.092 0.000 1.148 311 P CA 1.433 64.484 63.100 -0.082 0.000 0.779 311 P CB 0.391 32.055 31.700 -0.060 0.000 0.780 312 E N 0.454 120.610 120.200 -0.073 0.000 2.274 312 E HA 0.058 4.407 4.350 -0.002 0.000 0.194 312 E C 1.208 177.752 176.600 -0.094 0.000 0.996 312 E CA 0.375 56.736 56.400 -0.066 0.000 0.840 312 E CB -0.770 28.910 29.700 -0.034 0.000 0.772 312 E HN 0.185 nan 8.360 nan 0.000 0.491 313 A N 1.518 124.266 122.820 -0.121 0.000 2.906 313 A HA 0.056 4.374 4.320 -0.002 0.000 0.289 313 A C 0.922 178.355 177.584 -0.252 0.000 1.675 313 A CA -0.138 51.800 52.037 -0.164 0.000 1.372 313 A CB -0.028 18.875 19.000 -0.161 0.000 1.091 313 A HN -0.089 nan 8.150 nan 0.000 0.579 314 K N 0.850 121.069 120.400 -0.302 0.000 2.167 314 K HA 0.086 4.405 4.320 -0.002 0.000 0.203 314 K C -0.597 175.444 176.600 -0.932 0.000 1.052 314 K CA 1.122 57.067 56.287 -0.570 0.000 0.956 314 K CB -0.044 32.114 32.500 -0.570 0.000 0.735 314 K HN 0.650 nan 8.250 nan 0.000 0.451 315 F N 0.257 119.981 119.950 -0.376 0.000 2.539 315 F HA 0.440 4.966 4.527 -0.002 0.000 0.318 315 F C -0.263 174.897 175.800 -1.067 0.000 1.135 315 F CA -0.917 56.676 58.000 -0.677 0.000 0.915 315 F CB 1.478 40.056 39.000 -0.703 0.000 1.176 315 F HN -0.301 nan 8.300 nan 0.000 0.440 316 I N 3.294 123.374 120.570 -0.817 0.000 2.418 316 I HA 0.363 4.532 4.170 -0.002 0.000 0.287 316 I C -1.333 174.390 176.117 -0.656 0.000 1.008 316 I CA -0.548 60.354 61.300 -0.664 0.000 1.104 316 I CB 1.375 39.169 38.000 -0.344 0.000 1.264 316 I HN 0.451 nan 8.210 nan 0.000 0.438 317 W N 4.884 126.061 121.300 -0.205 0.000 2.736 317 W HA 0.514 5.173 4.660 -0.002 0.000 0.335 317 W C -0.297 175.939 176.519 -0.473 0.000 1.059 317 W CA -0.917 56.152 57.345 -0.459 0.000 1.226 317 W CB 1.546 30.461 29.460 -0.909 0.000 1.416 317 W HN 0.281 nan 8.180 nan 0.000 0.505 318 R N 2.488 122.885 120.500 -0.172 0.000 2.204 318 R HA 0.442 4.781 4.340 -0.002 0.000 0.341 318 R C -0.945 175.341 176.300 -0.024 0.000 1.035 318 R CA -0.215 55.849 56.100 -0.059 0.000 0.887 318 R CB 0.652 30.969 30.300 0.028 0.000 1.114 318 R HN 0.443 nan 8.270 nan 0.000 0.473 319 Y N 0.454 120.850 120.300 0.159 0.000 2.524 319 Y HA 0.467 5.016 4.550 -0.002 0.000 0.344 319 Y C 0.370 176.330 175.900 0.100 0.000 1.012 319 Y CA -1.106 57.062 58.100 0.114 0.000 1.068 319 Y CB 2.939 41.456 38.460 0.094 0.000 1.249 319 Y HN 0.389 nan 8.280 nan 0.000 0.468 320 T N 1.283 115.980 114.554 0.238 0.000 2.909 320 T HA 0.449 4.798 4.350 -0.002 0.000 0.299 320 T C -1.203 173.510 174.700 0.022 0.000 1.073 320 T CA -0.785 61.366 62.100 0.086 0.000 0.999 320 T CB 1.852 70.737 68.868 0.029 0.000 1.098 320 T HN 0.251 nan 8.240 nan 0.000 0.477 321 V N 2.603 122.502 119.914 -0.025 0.000 2.347 321 V HA 0.369 4.488 4.120 -0.002 0.000 0.280 321 V C 0.359 176.424 176.094 -0.049 0.000 1.021 321 V CA -0.771 61.511 62.300 -0.030 0.000 0.847 321 V CB 1.279 33.106 31.823 0.007 0.000 0.990 321 V HN 0.891 nan 8.190 nan 0.000 0.444 322 Q N 7.400 127.163 119.800 -0.063 0.000 2.332 322 Q HA 0.228 4.567 4.340 -0.002 0.000 0.263 322 Q C -2.204 173.784 176.000 -0.020 0.000 0.979 322 Q CA -1.371 54.398 55.803 -0.056 0.000 0.885 322 Q CB 1.164 29.863 28.738 -0.065 0.000 1.218 322 Q HN 0.490 nan 8.270 nan 0.000 0.405 323 P HA -0.047 nan 4.420 nan 0.000 0.271 323 P C -0.033 177.264 177.300 -0.005 0.000 1.216 323 P CA 0.099 63.194 63.100 -0.008 0.000 0.776 323 P CB 1.229 32.878 31.700 -0.086 0.000 0.881 324 S N 2.135 117.849 115.700 0.024 0.000 2.383 324 S HA 0.100 4.568 4.470 -0.002 0.000 0.227 324 S C 0.946 175.547 174.600 0.002 0.000 1.026 324 S CA 0.745 58.956 58.200 0.018 0.000 0.981 324 S CB -0.388 62.837 63.200 0.043 0.000 0.818 324 S HN 0.726 nan 8.310 nan 0.000 0.472 325 A N 0.000 122.811 122.820 -0.015 0.000 2.254 325 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 325 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 325 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486