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 1li1_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDHGFLVTRH SQTIDDPQcP SGTKILYHGY SLLYVQGNER AHGQDLGTAG DATA SEQUENCE ScLRKFSTMP FLFcNINNVc NFASRNDYSY WLSTPEPMPM SMAPITGENI DATA SEQUENCE RPFISRcAVc EAPAMVMAVH SQTIQIPPcP SGWSSLWIGY SFVMHTSAGA DATA SEQUENCE EGSGQALASP GScLEEFRSA PFIEcHGRGT cNYYANAYSF WLATIERSEM DATA SEQUENCE FKKPTPSTLK AGELRTHVSR cQVcMRRT 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.865 176.094 -0.382 0.000 1.182 2 V CA 0.000 62.159 62.300 -0.235 0.000 1.235 2 V CB 0.000 31.745 31.823 -0.129 0.000 1.184 3 D N 1.005 121.223 120.400 -0.303 0.000 2.316 3 D HA 0.380 5.020 4.640 0.000 0.000 0.245 3 D C 1.006 177.070 176.300 -0.392 0.000 1.171 3 D CA -0.187 53.658 54.000 -0.259 0.000 0.856 3 D CB 0.873 41.598 40.800 -0.125 0.000 1.090 3 D HN 0.294 nan 8.370 nan 0.000 0.476 4 H N 1.361 120.265 119.070 -0.277 0.000 2.548 4 H HA 0.192 4.748 4.556 0.000 0.000 0.265 4 H C 1.198 176.209 175.328 -0.528 0.000 0.969 4 H CA 0.654 56.442 56.048 -0.434 0.000 1.155 4 H CB 0.772 30.188 29.762 -0.578 0.000 1.394 4 H HN 0.697 nan 8.280 nan 0.000 0.570 5 G N 0.847 109.404 108.800 -0.406 0.000 2.226 5 G HA2 -0.210 3.750 3.960 0.000 0.000 0.176 5 G HA3 -0.210 3.750 3.960 0.000 0.000 0.176 5 G C -0.529 174.225 174.900 -0.243 0.000 1.042 5 G CA -0.605 44.341 45.100 -0.256 0.000 0.732 5 G HN 0.073 nan 8.290 nan 0.000 0.494 6 F N 0.093 120.076 119.950 0.055 0.000 2.443 6 F HA 0.680 5.207 4.527 0.000 0.000 0.353 6 F C 1.098 176.920 175.800 0.036 0.000 1.101 6 F CA -0.518 57.510 58.000 0.047 0.000 1.226 6 F CB 0.850 39.873 39.000 0.039 0.000 1.140 6 F HN 0.028 nan 8.300 nan 0.000 0.557 7 L N 3.330 124.691 121.223 0.230 0.000 2.354 7 L HA 0.797 5.137 4.340 0.000 0.000 0.269 7 L C -0.898 176.050 176.870 0.130 0.000 1.005 7 L CA -1.110 53.811 54.840 0.135 0.000 0.819 7 L CB 2.202 44.318 42.059 0.095 0.000 1.311 7 L HN 0.396 nan 8.230 nan 0.000 0.423 8 V N 1.219 121.195 119.914 0.102 0.000 2.686 8 V HA 0.558 4.678 4.120 0.000 0.000 0.306 8 V C -0.609 175.556 176.094 0.119 0.000 1.065 8 V CA 0.056 62.437 62.300 0.134 0.000 0.894 8 V CB 2.444 34.357 31.823 0.149 0.000 1.004 8 V HN 0.814 nan 8.190 nan 0.000 0.424 9 T N 7.242 121.884 114.554 0.146 0.000 2.824 9 T HA 0.590 4.940 4.350 0.000 0.000 0.280 9 T C -0.473 174.262 174.700 0.058 0.000 0.995 9 T CA -0.369 61.751 62.100 0.034 0.000 1.009 9 T CB 1.173 70.057 68.868 0.026 0.000 0.955 9 T HN 0.796 nan 8.240 nan 0.000 0.452 10 R N 1.463 121.857 120.500 -0.177 0.000 2.740 10 R HA 0.414 4.754 4.340 0.000 0.000 0.282 10 R C -1.164 174.827 176.300 -0.516 0.000 0.969 10 R CA -0.697 55.203 56.100 -0.333 0.000 0.918 10 R CB 0.962 31.054 30.300 -0.347 0.000 1.175 10 R HN 0.682 nan 8.270 nan 0.000 0.464 11 H N 1.466 120.449 119.070 -0.145 0.000 2.547 11 H HA 0.126 4.682 4.556 0.000 0.000 0.342 11 H C 0.565 175.838 175.328 -0.091 0.000 1.048 11 H CA -0.243 55.779 56.048 -0.044 0.000 1.204 11 H CB 2.421 32.204 29.762 0.035 0.000 1.493 11 H HN 0.789 nan 8.280 nan 0.000 0.511 12 S N 2.053 117.774 115.700 0.034 0.000 2.436 12 S HA -0.119 4.351 4.470 0.000 0.000 0.228 12 S C 0.731 175.348 174.600 0.029 0.000 1.014 12 S CA 0.456 58.653 58.200 -0.005 0.000 0.950 12 S CB 0.080 63.273 63.200 -0.012 0.000 0.784 12 S HN 0.767 nan 8.310 nan 0.000 0.504 13 Q N 0.893 120.743 119.800 0.084 0.000 2.481 13 Q HA -0.159 4.181 4.340 0.000 0.000 0.258 13 Q C 0.086 176.114 176.000 0.047 0.000 0.961 13 Q CA 1.025 56.875 55.803 0.078 0.000 1.121 13 Q CB -2.582 26.188 28.738 0.053 0.000 1.503 13 Q HN 0.936 nan 8.270 nan 0.000 0.544 14 T N -3.640 110.934 114.554 0.034 0.000 2.754 14 T HA 0.662 5.013 4.350 0.000 0.000 0.296 14 T C 0.760 175.457 174.700 -0.005 0.000 1.205 14 T CA -0.468 61.632 62.100 0.001 0.000 1.009 14 T CB 0.934 69.791 68.868 -0.019 0.000 1.368 14 T HN 0.335 nan 8.240 nan 0.000 0.509 15 I N -1.876 118.673 120.570 -0.034 0.000 3.564 15 I HA 0.324 4.495 4.170 0.000 0.000 0.294 15 I C -0.505 175.576 176.117 -0.061 0.000 1.289 15 I CA -0.049 61.225 61.300 -0.043 0.000 1.325 15 I CB -0.278 37.686 38.000 -0.059 0.000 1.039 15 I HN 0.306 nan 8.210 nan 0.000 0.474 16 D N 2.171 122.535 120.400 -0.059 0.000 2.253 16 D HA 0.219 4.859 4.640 0.000 0.000 0.249 16 D C -0.457 175.787 176.300 -0.093 0.000 1.049 16 D CA -0.221 53.731 54.000 -0.080 0.000 0.929 16 D CB 1.232 41.993 40.800 -0.066 0.000 1.176 16 D HN 0.092 nan 8.370 nan 0.000 0.437 17 D N 1.826 122.134 120.400 -0.153 0.000 2.389 17 D HA 0.158 4.798 4.640 0.000 0.000 0.247 17 D C -1.847 174.407 176.300 -0.077 0.000 1.128 17 D CA -0.806 53.085 54.000 -0.182 0.000 0.884 17 D CB 0.631 41.106 40.800 -0.541 0.000 1.194 17 D HN 0.101 nan 8.370 nan 0.000 0.441 18 P HA 0.111 nan 4.420 nan 0.000 0.277 18 P C -0.577 176.755 177.300 0.053 0.000 1.240 18 P CA -0.461 62.631 63.100 -0.013 0.000 0.798 18 P CB 1.140 32.799 31.700 -0.069 0.000 0.979 19 Q N 0.148 119.965 119.800 0.028 0.000 2.260 19 Q HA 0.292 4.633 4.340 0.000 0.000 0.242 19 Q C -0.247 175.781 176.000 0.047 0.000 0.932 19 Q CA -0.510 55.331 55.803 0.063 0.000 0.891 19 Q CB 0.893 29.657 28.738 0.044 0.000 1.222 19 Q HN 0.473 nan 8.270 nan 0.000 0.453 20 c N 3.799 122.429 118.600 0.051 0.000 2.644 20 c HA 0.244 4.815 4.570 0.000 0.000 0.417 20 c C -1.587 172.555 174.090 0.087 0.000 1.304 20 c CA -0.963 55.395 56.329 0.049 0.000 2.035 20 c CB -0.566 41.955 42.510 0.018 0.000 2.673 20 c HN 0.632 nan 8.230 nan 0.000 0.602 21 P HA 0.118 nan 4.420 nan 0.000 0.272 21 P C -0.364 177.001 177.300 0.108 0.000 1.230 21 P CA 0.089 63.290 63.100 0.167 0.000 0.788 21 P CB 0.364 32.237 31.700 0.288 0.000 0.949 22 S N -0.162 115.593 115.700 0.092 0.000 2.558 22 S HA 0.293 4.763 4.470 0.000 0.000 0.293 22 S C 1.370 176.002 174.600 0.053 0.000 1.292 22 S CA 0.359 58.596 58.200 0.063 0.000 1.063 22 S CB -0.660 62.573 63.200 0.055 0.000 0.831 22 S HN 1.032 nan 8.310 nan 0.000 0.499 23 G N 1.509 110.332 108.800 0.039 0.000 2.195 23 G HA2 -0.214 3.746 3.960 0.000 0.000 0.246 23 G HA3 -0.214 3.746 3.960 0.000 0.000 0.246 23 G C 0.222 175.141 174.900 0.032 0.000 0.984 23 G CA 0.367 45.483 45.100 0.028 0.000 0.633 23 G HN 1.716 nan 8.290 nan 0.000 0.525 24 T N -2.184 112.396 114.554 0.043 0.000 2.942 24 T HA 0.711 5.061 4.350 0.000 0.000 0.289 24 T C -0.491 174.227 174.700 0.030 0.000 1.044 24 T CA -0.097 62.029 62.100 0.044 0.000 1.023 24 T CB 2.764 71.669 68.868 0.062 0.000 1.123 24 T HN 0.557 nan 8.240 nan 0.000 0.512 25 K N 1.528 121.940 120.400 0.020 0.000 2.244 25 K HA 0.516 4.836 4.320 0.000 0.000 0.260 25 K C -0.785 175.804 176.600 -0.018 0.000 0.951 25 K CA -1.047 55.245 56.287 0.007 0.000 0.826 25 K CB 1.478 33.984 32.500 0.009 0.000 1.108 25 K HN 0.633 nan 8.250 nan 0.000 0.433 26 I N 5.399 125.951 120.570 -0.030 0.000 2.556 26 I HA -0.012 4.158 4.170 0.000 0.000 0.284 26 I C 0.278 176.347 176.117 -0.080 0.000 1.114 26 I CA 0.188 61.432 61.300 -0.094 0.000 1.418 26 I CB 0.513 38.461 38.000 -0.088 0.000 1.394 26 I HN 0.832 nan 8.210 nan 0.000 0.552 27 L N 7.134 128.273 121.223 -0.140 0.000 2.435 27 L HA 0.257 4.597 4.340 0.000 0.000 0.195 27 L C -0.477 176.444 176.870 0.085 0.000 1.072 27 L CA -0.109 54.720 54.840 -0.018 0.000 0.833 27 L CB -0.226 41.825 42.059 -0.012 0.000 1.081 27 L HN 0.746 nan 8.230 nan 0.000 0.485 28 Y N -3.338 116.876 120.300 -0.143 0.000 2.779 28 Y HA 0.558 5.108 4.550 0.000 0.000 0.340 28 Y C -1.055 174.688 175.900 -0.263 0.000 1.252 28 Y CA -1.611 56.414 58.100 -0.125 0.000 1.072 28 Y CB 0.719 39.173 38.460 -0.011 0.000 1.343 28 Y HN -0.108 nan 8.280 nan 0.000 0.450 29 H N -0.525 118.664 119.070 0.198 0.000 2.812 29 H HA 0.925 5.481 4.556 0.000 0.000 0.355 29 H C 0.082 175.503 175.328 0.156 0.000 1.207 29 H CA -0.289 55.800 56.048 0.069 0.000 1.217 29 H CB 2.143 31.901 29.762 -0.007 0.000 1.874 29 H HN 1.093 nan 8.280 nan 0.000 0.581 30 G N -0.841 108.073 108.800 0.191 0.000 2.435 30 G HA2 0.250 4.211 3.960 0.000 0.000 0.296 30 G HA3 0.250 4.211 3.960 0.000 0.000 0.296 30 G C -2.001 172.896 174.900 -0.006 0.000 1.240 30 G CA -0.764 44.415 45.100 0.131 0.000 0.872 30 G HN 0.381 nan 8.290 nan 0.000 0.480 31 Y N 0.526 121.035 120.300 0.348 0.000 2.387 31 Y HA 0.559 5.109 4.550 0.000 0.000 0.336 31 Y C 0.739 176.982 175.900 0.572 0.000 1.067 31 Y CA -0.482 57.864 58.100 0.409 0.000 1.114 31 Y CB 2.308 41.010 38.460 0.405 0.000 1.208 31 Y HN 0.276 nan 8.280 nan 0.000 0.458 32 S N 3.901 120.031 115.700 0.717 0.000 2.498 32 S HA 0.150 4.620 4.470 0.000 0.000 0.314 32 S C -0.530 174.397 174.600 0.545 0.000 1.141 32 S CA -0.384 58.189 58.200 0.621 0.000 1.087 32 S CB -0.543 62.956 63.200 0.499 0.000 1.178 32 S HN 0.413 nan 8.310 nan 0.000 0.533 33 L N 4.878 126.267 121.223 0.276 0.000 2.290 33 L HA 0.405 4.745 4.340 0.000 0.000 0.284 33 L C 0.525 177.309 176.870 -0.144 0.000 1.078 33 L CA -0.009 54.670 54.840 -0.269 0.000 0.815 33 L CB 0.908 42.727 42.059 -0.399 0.000 1.162 33 L HN 0.519 nan 8.230 nan 0.000 0.435 34 L N 5.943 127.053 121.223 -0.187 0.000 2.262 34 L HA 0.358 4.698 4.340 0.000 0.000 0.197 34 L C -0.493 176.391 176.870 0.023 0.000 1.073 34 L CA 0.878 55.671 54.840 -0.079 0.000 0.800 34 L CB -0.079 41.911 42.059 -0.115 0.000 0.987 34 L HN 0.782 nan 8.230 nan 0.000 0.470 35 Y N -2.669 117.485 120.300 -0.243 0.000 2.779 35 Y HA 0.556 5.106 4.550 0.000 0.000 0.340 35 Y C -1.226 174.654 175.900 -0.033 0.000 1.252 35 Y CA -1.549 56.444 58.100 -0.178 0.000 1.072 35 Y CB 0.199 38.547 38.460 -0.186 0.000 1.343 35 Y HN -0.093 nan 8.280 nan 0.000 0.450 36 V N -0.600 119.374 119.914 0.100 0.000 3.074 36 V HA 0.788 4.908 4.120 0.000 0.000 0.314 36 V C -1.236 174.958 176.094 0.166 0.000 1.117 36 V CA -0.954 61.402 62.300 0.093 0.000 1.014 36 V CB 1.901 33.728 31.823 0.006 0.000 1.057 36 V HN 1.024 nan 8.190 nan 0.000 0.438 37 Q N 0.473 120.413 119.800 0.233 0.000 2.275 37 Q HA 0.693 5.033 4.340 0.000 0.000 0.266 37 Q C -0.560 175.601 176.000 0.267 0.000 1.002 37 Q CA -0.227 55.713 55.803 0.228 0.000 0.761 37 Q CB 1.841 30.720 28.738 0.234 0.000 1.255 37 Q HN 1.343 nan 8.270 nan 0.000 0.446 38 G N 2.547 111.385 108.800 0.063 0.000 2.590 38 G HA2 0.344 4.304 3.960 0.000 0.000 0.310 38 G HA3 0.344 4.304 3.960 0.000 0.000 0.310 38 G C -0.261 174.632 174.900 -0.010 0.000 1.347 38 G CA -0.560 44.575 45.100 0.060 0.000 0.963 38 G HN 0.778 nan 8.290 nan 0.000 0.494 39 N N 1.530 120.205 118.700 -0.043 0.000 2.727 39 N HA -0.224 4.516 4.740 0.000 0.000 0.249 39 N C 0.879 176.380 175.510 -0.016 0.000 1.048 39 N CA 1.448 54.442 53.050 -0.093 0.000 0.714 39 N CB -0.704 37.676 38.487 -0.178 0.000 0.959 39 N HN 0.862 nan 8.380 nan 0.000 0.544 40 E N -3.552 116.685 120.200 0.061 0.000 3.496 40 E HA -0.311 4.039 4.350 0.000 0.000 0.300 40 E C 0.104 176.722 176.600 0.029 0.000 0.877 40 E CA 1.202 57.645 56.400 0.071 0.000 1.050 40 E CB -1.342 28.384 29.700 0.044 0.000 1.532 40 E HN 0.792 nan 8.360 nan 0.000 0.447 41 R N 0.590 121.102 120.500 0.019 0.000 2.445 41 R HA 0.600 4.940 4.340 0.000 0.000 0.308 41 R C -0.481 175.837 176.300 0.030 0.000 0.961 41 R CA 0.246 56.346 56.100 -0.001 0.000 0.862 41 R CB 1.303 31.586 30.300 -0.028 0.000 1.144 41 R HN 0.080 nan 8.270 nan 0.000 0.447 42 A N 2.873 125.711 122.820 0.030 0.000 2.327 42 A HA 0.324 4.644 4.320 0.000 0.000 0.283 42 A C -1.166 176.466 177.584 0.081 0.000 1.127 42 A CA -0.281 51.814 52.037 0.096 0.000 0.810 42 A CB 0.624 19.631 19.000 0.012 0.000 1.066 42 A HN 0.848 nan 8.150 nan 0.000 0.492 43 H N 0.539 119.619 119.070 0.018 0.000 3.018 43 H HA 0.562 5.119 4.556 0.000 0.000 0.334 43 H C 0.061 175.396 175.328 0.011 0.000 0.983 43 H CA 0.254 56.277 56.048 -0.042 0.000 1.363 43 H CB 1.001 30.719 29.762 -0.074 0.000 1.668 43 H HN 0.870 nan 8.280 nan 0.000 0.513 44 G N 2.596 111.091 108.800 -0.509 0.000 2.521 44 G HA2 0.467 4.427 3.960 0.000 0.000 0.323 44 G HA3 0.467 4.427 3.960 0.000 0.000 0.323 44 G C -1.110 173.530 174.900 -0.434 0.000 1.211 44 G CA -0.690 44.200 45.100 -0.349 0.000 0.979 44 G HN 0.530 nan 8.290 nan 0.000 0.490 45 Q N 0.521 120.203 119.800 -0.197 0.000 2.330 45 Q HA 0.197 4.537 4.340 0.000 0.000 0.269 45 Q C -1.068 174.910 176.000 -0.036 0.000 1.022 45 Q CA -0.666 55.072 55.803 -0.108 0.000 0.796 45 Q CB 2.416 31.132 28.738 -0.037 0.000 1.271 45 Q HN 0.729 nan 8.270 nan 0.000 0.450 46 D N 2.964 123.357 120.400 -0.010 0.000 2.450 46 D HA -0.004 4.636 4.640 0.000 0.000 0.247 46 D C 0.929 177.295 176.300 0.109 0.000 1.162 46 D CA 0.090 54.108 54.000 0.030 0.000 0.879 46 D CB 0.961 41.782 40.800 0.035 0.000 1.163 46 D HN 0.557 nan 8.370 nan 0.000 0.472 47 L N 3.418 124.724 121.223 0.138 0.000 2.450 47 L HA -0.078 4.262 4.340 0.000 0.000 0.224 47 L C 2.274 179.373 176.870 0.382 0.000 1.149 47 L CA 0.981 55.968 54.840 0.245 0.000 0.816 47 L CB -0.135 42.023 42.059 0.165 0.000 0.932 47 L HN 0.512 nan 8.230 nan 0.000 0.449 48 G N -0.926 108.036 108.800 0.270 0.000 2.880 48 G HA2 -0.026 3.934 3.960 0.000 0.000 0.209 48 G HA3 -0.026 3.934 3.960 0.000 0.000 0.209 48 G C 0.719 175.740 174.900 0.202 0.000 1.157 48 G CA 0.543 45.801 45.100 0.264 0.000 0.779 48 G HN 0.375 nan 8.290 nan 0.000 0.539 49 T N -3.574 111.089 114.554 0.182 0.000 2.945 49 T HA 0.625 4.975 4.350 0.000 0.000 0.286 49 T C 1.448 176.238 174.700 0.149 0.000 1.025 49 T CA 0.134 62.321 62.100 0.144 0.000 1.039 49 T CB 1.989 70.928 68.868 0.119 0.000 1.068 49 T HN 0.098 nan 8.240 nan 0.000 0.497 50 A N 0.877 123.774 122.820 0.128 0.000 2.125 50 A HA 0.213 4.533 4.320 0.000 0.000 0.219 50 A C 2.272 179.970 177.584 0.191 0.000 1.156 50 A CA 1.368 53.490 52.037 0.142 0.000 0.671 50 A CB -1.420 17.679 19.000 0.164 0.000 0.794 50 A HN 1.125 nan 8.150 nan 0.000 0.459 51 G N -0.099 108.798 108.800 0.162 0.000 2.509 51 G HA2 -0.076 3.884 3.960 0.000 0.000 0.218 51 G HA3 -0.076 3.884 3.960 0.000 0.000 0.218 51 G C 1.561 176.552 174.900 0.153 0.000 1.124 51 G CA 1.265 46.455 45.100 0.149 0.000 0.776 51 G HN 0.857 nan 8.290 nan 0.000 0.547 52 S N -1.935 113.877 115.700 0.186 0.000 2.605 52 S HA 0.185 4.655 4.470 0.000 0.000 0.217 52 S C 0.526 175.328 174.600 0.336 0.000 0.958 52 S CA -0.318 58.014 58.200 0.220 0.000 0.919 52 S CB -0.199 63.155 63.200 0.257 0.000 0.780 52 S HN 0.145 nan 8.310 nan 0.000 0.507 53 c N 2.636 121.418 118.600 0.304 0.000 2.521 53 c HA 0.601 5.171 4.570 0.000 0.000 0.291 53 c C -0.362 173.959 174.090 0.386 0.000 1.074 53 c CA -1.066 55.466 56.329 0.338 0.000 1.495 53 c CB -1.205 41.425 42.510 0.200 0.000 1.862 53 c HN 0.620 nan 8.230 nan 0.000 0.418 54 L N 5.547 127.037 121.223 0.446 0.000 2.325 54 L HA 0.487 4.827 4.340 0.000 0.000 0.279 54 L C 1.418 178.571 176.870 0.472 0.000 1.054 54 L CA -0.404 54.694 54.840 0.431 0.000 0.804 54 L CB 1.124 43.457 42.059 0.456 0.000 1.200 54 L HN 0.656 nan 8.230 nan 0.000 0.436 55 R N 0.965 121.671 120.500 0.344 0.000 2.115 55 R HA -0.014 4.326 4.340 0.000 0.000 0.230 55 R C -0.068 176.489 176.300 0.428 0.000 1.111 55 R CA 1.077 57.363 56.100 0.311 0.000 0.976 55 R CB 0.034 30.428 30.300 0.156 0.000 0.870 55 R HN 0.499 nan 8.270 nan 0.000 0.445 56 K N 0.262 120.896 120.400 0.391 0.000 2.316 56 K HA 0.217 4.538 4.320 0.000 0.000 0.251 56 K C -1.288 175.414 176.600 0.170 0.000 0.934 56 K CA -0.776 55.691 56.287 0.300 0.000 0.802 56 K CB 2.038 34.634 32.500 0.159 0.000 1.171 56 K HN -0.177 nan 8.250 nan 0.000 0.426 57 F N 1.078 120.775 119.950 -0.422 0.000 2.399 57 F HA 0.542 5.069 4.527 0.000 0.000 0.328 57 F C -0.216 175.345 175.800 -0.398 0.000 1.084 57 F CA 0.016 57.557 58.000 -0.765 0.000 1.053 57 F CB 1.648 39.745 39.000 -1.506 0.000 1.209 57 F HN 0.453 nan 8.300 nan 0.000 0.502 58 S N 1.665 116.400 115.700 -1.608 0.000 2.558 58 S HA 0.221 4.691 4.470 0.000 0.000 0.277 58 S C 0.297 174.237 174.600 -1.100 0.000 1.143 58 S CA -0.073 57.513 58.200 -1.023 0.000 0.865 58 S CB 0.901 63.921 63.200 -0.299 0.000 1.102 58 S HN 0.962 nan 8.310 nan 0.000 0.454 59 T N 0.823 114.988 114.554 -0.648 0.000 3.007 59 T HA 0.107 4.457 4.350 0.000 0.000 0.270 59 T C 0.632 175.205 174.700 -0.211 0.000 1.107 59 T CA 0.888 62.797 62.100 -0.318 0.000 1.118 59 T CB -0.236 68.534 68.868 -0.163 0.000 0.889 59 T HN 0.398 nan 8.240 nan 0.000 0.506 60 M N 2.799 122.251 119.600 -0.246 0.000 1.986 60 M HA 0.402 4.882 4.480 0.000 0.000 0.247 60 M C -2.596 173.625 176.300 -0.131 0.000 0.851 60 M CA -3.277 51.819 55.300 -0.339 0.000 0.785 60 M CB 1.948 34.223 32.600 -0.541 0.000 1.554 60 M HN -0.206 nan 8.290 nan 0.000 0.361 61 P HA 0.137 nan 4.420 nan 0.000 0.249 61 P C -0.576 176.882 177.300 0.264 0.000 1.229 61 P CA 0.447 63.644 63.100 0.162 0.000 0.788 61 P CB -0.336 31.532 31.700 0.280 0.000 1.072 62 F N 0.007 120.099 119.950 0.236 0.000 2.650 62 F HA 0.733 5.260 4.527 0.000 0.000 0.320 62 F C -1.202 174.798 175.800 0.334 0.000 1.091 62 F CA -1.967 56.172 58.000 0.231 0.000 0.962 62 F CB 0.506 39.608 39.000 0.170 0.000 1.363 62 F HN -0.289 nan 8.300 nan 0.000 0.482 63 L N 0.327 121.866 121.223 0.526 0.000 2.341 63 L HA 0.922 5.262 4.340 0.000 0.000 0.254 63 L C -1.193 175.961 176.870 0.472 0.000 1.040 63 L CA -1.301 53.800 54.840 0.435 0.000 0.837 63 L CB 1.748 43.988 42.059 0.302 0.000 1.425 63 L HN 0.846 nan 8.230 nan 0.000 0.414 64 F N -1.655 118.433 119.950 0.229 0.000 2.588 64 F HA 0.950 5.477 4.527 0.000 0.000 0.314 64 F C -0.813 175.052 175.800 0.107 0.000 1.069 64 F CA -1.242 56.856 58.000 0.164 0.000 0.931 64 F CB 1.367 40.461 39.000 0.156 0.000 1.260 64 F HN 0.704 nan 8.300 nan 0.000 0.465 65 c N 2.154 120.852 118.600 0.162 0.000 2.889 65 c HA 0.764 5.334 4.570 0.000 0.000 0.307 65 c C -0.594 173.578 174.090 0.137 0.000 1.251 65 c CA -0.655 55.702 56.329 0.047 0.000 1.593 65 c CB 1.611 44.143 42.510 0.036 0.000 2.104 65 c HN 1.026 nan 8.230 nan 0.000 0.476 66 N N -0.038 118.712 118.700 0.083 0.000 2.653 66 N HA 0.495 5.235 4.740 0.000 0.000 0.294 66 N C 0.355 175.897 175.510 0.054 0.000 1.305 66 N CA -1.183 51.925 53.050 0.097 0.000 0.827 66 N CB 0.216 38.770 38.487 0.111 0.000 1.415 66 N HN 0.744 nan 8.380 nan 0.000 0.546 67 I N -3.623 116.976 120.570 0.049 0.000 3.083 67 I HA 0.068 4.238 4.170 0.000 0.000 0.273 67 I C 0.012 176.144 176.117 0.024 0.000 1.297 67 I CA 0.872 62.191 61.300 0.032 0.000 1.452 67 I CB -0.429 37.588 38.000 0.028 0.000 1.078 67 I HN 0.266 nan 8.210 nan 0.000 0.484 68 N N 2.215 120.931 118.700 0.025 0.000 2.314 68 N HA 0.021 4.761 4.740 0.000 0.000 0.200 68 N C -0.364 175.151 175.510 0.009 0.000 1.135 68 N CA 0.190 53.250 53.050 0.017 0.000 0.835 68 N CB -0.373 38.125 38.487 0.019 0.000 0.989 68 N HN 0.497 nan 8.380 nan 0.000 0.478 69 N N -0.644 118.061 118.700 0.009 0.000 2.740 69 N HA -0.152 4.588 4.740 0.000 0.000 0.248 69 N C -1.459 174.045 175.510 -0.011 0.000 1.062 69 N CA 0.288 53.339 53.050 0.001 0.000 0.704 69 N CB -1.101 37.386 38.487 -0.000 0.000 0.968 69 N HN -0.047 nan 8.380 nan 0.000 0.547 70 V N 0.067 119.971 119.914 -0.017 0.000 2.588 70 V HA 0.564 4.684 4.120 0.000 0.000 0.304 70 V C 0.172 176.215 176.094 -0.084 0.000 1.042 70 V CA -0.672 61.603 62.300 -0.042 0.000 0.877 70 V CB 2.002 33.805 31.823 -0.034 0.000 0.996 70 V HN 0.320 nan 8.190 nan 0.000 0.425 71 c N 3.928 122.459 118.600 -0.115 0.000 2.561 71 c HA 0.608 5.178 4.570 0.000 0.000 0.319 71 c C -0.136 173.799 174.090 -0.258 0.000 1.198 71 c CA -0.928 55.287 56.329 -0.191 0.000 1.665 71 c CB 1.510 43.961 42.510 -0.099 0.000 2.258 71 c HN 0.855 nan 8.230 nan 0.000 0.493 72 N N 1.217 119.617 118.700 -0.500 0.000 2.296 72 N HA 0.513 5.253 4.740 0.000 0.000 0.294 72 N C -1.614 173.763 175.510 -0.223 0.000 1.033 72 N CA -0.274 52.526 53.050 -0.415 0.000 0.839 72 N CB 2.056 40.157 38.487 -0.642 0.000 1.395 72 N HN 0.674 nan 8.380 nan 0.000 0.479 73 F N 2.007 121.849 119.950 -0.180 0.000 2.467 73 F HA 0.507 5.035 4.527 0.000 0.000 0.336 73 F C 0.679 176.428 175.800 -0.085 0.000 1.123 73 F CA -0.575 57.358 58.000 -0.111 0.000 0.964 73 F CB 1.066 40.010 39.000 -0.095 0.000 1.136 73 F HN 0.689 nan 8.300 nan 0.000 0.447 74 A N 3.623 125.931 122.820 -0.855 0.000 2.748 74 A HA -0.223 4.097 4.320 0.000 0.000 0.297 74 A C 0.573 177.969 177.584 -0.312 0.000 1.508 74 A CA 1.261 52.873 52.037 -0.709 0.000 0.799 74 A CB -2.270 16.123 19.000 -1.011 0.000 1.011 74 A HN 0.785 nan 8.150 nan 0.000 0.500 75 S N -1.688 113.926 115.700 -0.143 0.000 2.711 75 S HA 0.452 4.922 4.470 0.000 0.000 0.247 75 S C 0.555 175.184 174.600 0.049 0.000 1.079 75 S CA 0.319 58.492 58.200 -0.045 0.000 1.050 75 S CB 0.326 63.505 63.200 -0.036 0.000 0.885 75 S HN 0.793 nan 8.310 nan 0.000 0.498 76 R N 0.722 121.245 120.500 0.039 0.000 2.892 76 R HA 0.397 4.738 4.340 0.000 0.000 0.093 76 R C -1.344 174.929 176.300 -0.044 0.000 0.584 76 R CA -0.348 55.780 56.100 0.046 0.000 0.395 76 R CB 0.353 30.728 30.300 0.124 0.000 0.346 76 R HN 0.072 nan 8.270 nan 0.000 0.322 77 N N 1.061 119.725 118.700 -0.059 0.000 2.697 77 N HA 0.260 5.000 4.740 0.000 0.000 0.253 77 N C -2.050 173.360 175.510 -0.167 0.000 1.604 77 N CA -0.166 52.796 53.050 -0.147 0.000 0.772 77 N CB 0.759 39.170 38.487 -0.127 0.000 1.267 77 N HN 0.302 nan 8.380 nan 0.000 0.510 78 D N -0.057 120.265 120.400 -0.129 0.000 2.442 78 D HA 0.437 5.077 4.640 0.000 0.000 0.254 78 D C -0.372 175.896 176.300 -0.053 0.000 1.069 78 D CA -0.005 54.024 54.000 0.048 0.000 1.017 78 D CB 1.224 42.191 40.800 0.279 0.000 1.172 78 D HN 0.095 nan 8.370 nan 0.000 0.561 79 Y N -0.663 119.733 120.300 0.161 0.000 2.576 79 Y HA 0.479 5.029 4.550 0.000 0.000 0.346 79 Y C 0.199 176.110 175.900 0.017 0.000 1.018 79 Y CA -0.984 57.115 58.100 -0.002 0.000 1.050 79 Y CB 1.885 40.297 38.460 -0.080 0.000 1.280 79 Y HN 0.222 nan 8.280 nan 0.000 0.474 80 S N 0.057 115.730 115.700 -0.045 0.000 2.541 80 S HA 0.784 5.254 4.470 0.000 0.000 0.280 80 S C -1.946 172.435 174.600 -0.364 0.000 1.112 80 S CA -0.859 57.304 58.200 -0.061 0.000 0.925 80 S CB 1.264 64.562 63.200 0.163 0.000 1.067 80 S HN 0.486 nan 8.310 nan 0.000 0.479 81 Y N 0.328 120.364 120.300 -0.439 0.000 2.391 81 Y HA 0.687 5.237 4.550 0.000 0.000 0.341 81 Y C -1.060 174.613 175.900 -0.379 0.000 0.965 81 Y CA -0.562 57.351 58.100 -0.312 0.000 1.067 81 Y CB 1.562 39.600 38.460 -0.703 0.000 1.199 81 Y HN 0.802 nan 8.280 nan 0.000 0.450 82 W N 3.257 124.697 121.300 0.234 0.000 2.936 82 W HA 0.655 5.315 4.660 0.000 0.000 0.338 82 W C -1.134 175.532 176.519 0.246 0.000 1.121 82 W CA -0.943 56.544 57.345 0.237 0.000 1.209 82 W CB 1.112 30.745 29.460 0.288 0.000 1.420 82 W HN 0.234 nan 8.180 nan 0.000 0.516 83 L N 3.021 124.481 121.223 0.395 0.000 2.485 83 L HA 0.212 4.553 4.340 0.000 0.000 0.275 83 L C 0.916 177.976 176.870 0.316 0.000 1.207 83 L CA 0.398 55.414 54.840 0.294 0.000 0.855 83 L CB 0.298 42.446 42.059 0.149 0.000 1.114 83 L HN 0.617 nan 8.230 nan 0.000 0.485 84 S N 0.333 116.195 115.700 0.270 0.000 2.759 84 S HA 0.717 5.187 4.470 0.000 0.000 0.310 84 S C -0.196 174.514 174.600 0.184 0.000 1.123 84 S CA -0.514 57.841 58.200 0.259 0.000 0.959 84 S CB 1.944 65.352 63.200 0.346 0.000 1.172 84 S HN 0.677 nan 8.310 nan 0.000 0.539 85 T N -2.568 112.081 114.554 0.158 0.000 2.893 85 T HA 0.586 4.936 4.350 0.000 0.000 0.279 85 T C -2.365 172.361 174.700 0.044 0.000 0.991 85 T CA -1.827 60.310 62.100 0.061 0.000 0.950 85 T CB 0.260 69.118 68.868 -0.017 0.000 1.223 85 T HN 0.361 nan 8.240 nan 0.000 0.585 86 P HA 0.171 nan 4.420 nan 0.000 0.242 86 P C 0.048 177.308 177.300 -0.066 0.000 1.197 86 P CA 0.160 63.238 63.100 -0.036 0.000 0.765 86 P CB -0.079 31.594 31.700 -0.045 0.000 0.936 87 E N 2.482 122.599 120.200 -0.139 0.000 2.585 87 E HA -0.021 4.329 4.350 0.000 0.000 0.252 87 E C -1.842 174.715 176.600 -0.073 0.000 0.981 87 E CA -1.646 54.583 56.400 -0.286 0.000 0.943 87 E CB -0.309 28.882 29.700 -0.848 0.000 0.923 87 E HN 0.202 nan 8.360 nan 0.000 0.486 88 P HA -0.022 nan 4.420 nan 0.000 0.271 88 P C -0.283 177.164 177.300 0.245 0.000 1.218 88 P CA -0.227 62.911 63.100 0.063 0.000 0.780 88 P CB 0.642 32.346 31.700 0.007 0.000 0.901 89 M N 3.623 123.337 119.600 0.190 0.000 2.239 89 M HA 0.174 4.654 4.480 0.000 0.000 0.348 89 M C -2.030 174.355 176.300 0.142 0.000 1.239 89 M CA -1.420 54.006 55.300 0.211 0.000 1.114 89 M CB -0.056 32.589 32.600 0.074 0.000 1.641 89 M HN 0.206 nan 8.290 nan 0.000 0.453 90 P HA -0.069 nan 4.420 nan 0.000 0.266 90 P C 0.390 177.715 177.300 0.041 0.000 1.193 90 P CA 0.173 63.327 63.100 0.089 0.000 0.770 90 P CB 0.443 32.181 31.700 0.064 0.000 0.836 91 M N 2.601 122.219 119.600 0.031 0.000 2.149 91 M HA -0.218 4.262 4.480 0.000 0.000 0.261 91 M C 1.674 177.979 176.300 0.008 0.000 1.064 91 M CA 2.445 57.754 55.300 0.015 0.000 1.102 91 M CB -0.307 32.300 32.600 0.012 0.000 1.369 91 M HN 0.453 nan 8.290 nan 0.000 0.408 92 S N 0.077 115.782 115.700 0.008 0.000 2.447 92 S HA -0.130 4.340 4.470 0.000 0.000 0.233 92 S C 1.307 175.904 174.600 -0.006 0.000 1.006 92 S CA 1.235 59.435 58.200 0.002 0.000 0.957 92 S CB -0.573 62.627 63.200 0.001 0.000 0.773 92 S HN 0.764 nan 8.310 nan 0.000 0.507 93 M N -0.941 118.653 119.600 -0.010 0.000 2.908 93 M HA -0.191 4.289 4.480 0.000 0.000 0.191 93 M C 0.370 176.642 176.300 -0.047 0.000 0.619 93 M CA 0.565 55.849 55.300 -0.028 0.000 0.709 93 M CB -2.506 30.080 32.600 -0.024 0.000 2.554 93 M HN 0.578 nan 8.290 nan 0.000 0.356 94 A N 0.032 122.830 122.820 -0.036 0.000 2.264 94 A HA 0.766 5.086 4.320 0.000 0.000 0.304 94 A C -2.176 175.373 177.584 -0.059 0.000 1.100 94 A CA -1.196 50.820 52.037 -0.035 0.000 0.839 94 A CB 0.139 19.130 19.000 -0.015 0.000 1.121 94 A HN 0.077 nan 8.150 nan 0.000 0.496 95 P HA 0.142 nan 4.420 nan 0.000 0.265 95 P C -0.840 176.414 177.300 -0.076 0.000 1.187 95 P CA 0.609 63.679 63.100 -0.050 0.000 0.766 95 P CB 0.199 31.916 31.700 0.028 0.000 0.820 96 I N 1.953 122.438 120.570 -0.141 0.000 2.428 96 I HA 0.418 4.588 4.170 0.000 0.000 0.296 96 I C 0.830 176.893 176.117 -0.090 0.000 0.985 96 I CA -0.076 61.136 61.300 -0.147 0.000 1.260 96 I CB 1.365 39.163 38.000 -0.337 0.000 1.389 96 I HN 0.351 nan 8.210 nan 0.000 0.484 97 T N 1.224 115.751 114.554 -0.044 0.000 2.883 97 T HA 0.756 5.106 4.350 0.000 0.000 0.296 97 T C 0.315 175.010 174.700 -0.008 0.000 1.117 97 T CA -0.183 61.903 62.100 -0.024 0.000 1.006 97 T CB 1.570 70.429 68.868 -0.015 0.000 1.191 97 T HN 1.117 nan 8.240 nan 0.000 0.508 98 G N 1.581 110.381 108.800 -0.000 0.000 2.611 98 G HA2 -0.311 3.649 3.960 0.000 0.000 0.301 98 G HA3 -0.311 3.649 3.960 0.000 0.000 0.301 98 G C 0.749 175.652 174.900 0.004 0.000 1.233 98 G CA 0.688 45.791 45.100 0.006 0.000 0.993 98 G HN 0.946 nan 8.290 nan 0.000 0.553 99 E N 1.085 121.287 120.200 0.004 0.000 2.265 99 E HA -0.116 4.234 4.350 0.000 0.000 0.196 99 E C 2.259 178.865 176.600 0.009 0.000 0.996 99 E CA 1.199 57.598 56.400 -0.001 0.000 0.832 99 E CB -0.241 29.460 29.700 0.001 0.000 0.756 99 E HN 0.589 nan 8.360 nan 0.000 0.491 100 N N 0.622 119.339 118.700 0.029 0.000 2.520 100 N HA -0.065 4.675 4.740 0.000 0.000 0.185 100 N C 1.635 177.238 175.510 0.156 0.000 1.068 100 N CA 0.465 53.563 53.050 0.081 0.000 0.911 100 N CB 0.016 38.549 38.487 0.077 0.000 0.961 100 N HN 0.154 nan 8.380 nan 0.000 0.446 101 I N 0.295 120.900 120.570 0.058 0.000 2.500 101 I HA -0.145 4.025 4.170 0.000 0.000 0.252 101 I C 2.462 178.579 176.117 0.001 0.000 1.142 101 I CA 0.423 61.744 61.300 0.035 0.000 1.451 101 I CB -0.113 37.824 38.000 -0.104 0.000 1.093 101 I HN 0.108 nan 8.210 nan 0.000 0.430 102 R N 1.342 121.787 120.500 -0.092 0.000 2.134 102 R HA -0.214 4.126 4.340 0.000 0.000 0.248 102 R C -0.549 175.685 176.300 -0.110 0.000 1.143 102 R CA 2.217 58.228 56.100 -0.149 0.000 0.957 102 R CB -1.275 28.971 30.300 -0.090 0.000 0.867 102 R HN 0.239 nan 8.270 nan 0.000 0.441 103 P HA -0.107 nan 4.420 nan 0.000 0.225 103 P C 0.329 177.422 177.300 -0.346 0.000 1.148 103 P CA 1.202 64.153 63.100 -0.249 0.000 0.779 103 P CB 0.006 31.485 31.700 -0.369 0.000 0.780 104 F N -1.513 118.379 119.950 -0.096 0.000 2.698 104 F HA 0.094 4.622 4.527 0.000 0.000 0.295 104 F C 1.121 176.883 175.800 -0.062 0.000 1.124 104 F CA 0.061 58.026 58.000 -0.060 0.000 1.426 104 F CB 0.001 38.956 39.000 -0.075 0.000 1.120 104 F HN -0.220 nan 8.300 nan 0.000 0.583 105 I N 0.353 120.922 120.570 -0.000 0.000 2.325 105 I HA 0.108 4.278 4.170 0.000 0.000 0.291 105 I C 0.711 176.894 176.117 0.110 0.000 1.019 105 I CA -0.560 60.733 61.300 -0.011 0.000 1.302 105 I CB 0.668 38.438 38.000 -0.384 0.000 1.401 105 I HN -0.151 nan 8.210 nan 0.000 0.485 106 S N 7.270 123.090 115.700 0.201 0.000 2.579 106 S HA 0.320 4.790 4.470 0.000 0.000 0.275 106 S C 0.259 174.998 174.600 0.232 0.000 1.345 106 S CA -0.355 57.964 58.200 0.198 0.000 1.031 106 S CB 0.607 63.944 63.200 0.229 0.000 0.892 106 S HN 0.463 nan 8.310 nan 0.000 0.529 107 R N 0.913 121.495 120.500 0.136 0.000 2.758 107 R HA 0.670 5.010 4.340 0.000 0.000 0.265 107 R C -0.371 175.998 176.300 0.115 0.000 1.016 107 R CA -0.549 55.592 56.100 0.067 0.000 1.040 107 R CB 0.831 31.094 30.300 -0.061 0.000 1.152 107 R HN 0.897 nan 8.270 nan 0.000 0.503 108 c N -1.896 116.752 118.600 0.080 0.000 3.236 108 c HA 0.959 5.529 4.570 0.000 0.000 0.312 108 c C -0.545 173.545 174.090 -0.001 0.000 1.374 108 c CA -1.238 55.065 56.329 -0.043 0.000 1.455 108 c CB 1.481 43.902 42.510 -0.150 0.000 1.834 108 c HN 0.833 nan 8.230 nan 0.000 0.460 109 A N 0.596 123.332 122.820 -0.139 0.000 2.393 109 A HA 0.784 5.104 4.320 0.000 0.000 0.306 109 A C -1.086 176.302 177.584 -0.327 0.000 1.050 109 A CA -0.427 51.455 52.037 -0.258 0.000 0.724 109 A CB 1.230 20.111 19.000 -0.198 0.000 1.248 109 A HN 1.314 nan 8.150 nan 0.000 0.424 110 V N 1.660 121.268 119.914 -0.510 0.000 2.370 110 V HA 0.388 4.508 4.120 0.000 0.000 0.279 110 V C -0.288 175.587 176.094 -0.365 0.000 1.029 110 V CA -0.346 61.662 62.300 -0.486 0.000 0.870 110 V CB 0.548 31.823 31.823 -0.914 0.000 0.984 110 V HN 0.990 nan 8.190 nan 0.000 0.451 111 c N 3.858 122.357 118.600 -0.169 0.000 2.561 111 c HA 0.575 5.145 4.570 0.000 0.000 0.319 111 c C 0.140 174.220 174.090 -0.016 0.000 1.198 111 c CA -1.006 55.273 56.329 -0.084 0.000 1.665 111 c CB 1.293 43.794 42.510 -0.016 0.000 2.258 111 c HN 0.907 nan 8.230 nan 0.000 0.493 112 E N 1.237 121.437 120.200 0.001 0.000 2.197 112 E HA 0.606 4.956 4.350 0.000 0.000 0.281 112 E C -0.564 176.075 176.600 0.064 0.000 0.995 112 E CA -0.150 56.273 56.400 0.038 0.000 0.808 112 E CB 1.139 30.852 29.700 0.022 0.000 1.093 112 E HN 0.871 nan 8.360 nan 0.000 0.394 113 A N 5.126 128.016 122.820 0.117 0.000 2.325 113 A HA 0.470 4.790 4.320 0.000 0.000 0.333 113 A C -1.928 175.765 177.584 0.182 0.000 1.155 113 A CA -1.408 50.705 52.037 0.126 0.000 0.814 113 A CB 0.954 20.027 19.000 0.121 0.000 1.206 113 A HN 0.644 nan 8.150 nan 0.000 0.482 114 P HA 0.093 nan 4.420 nan 0.000 0.229 114 P C 0.412 177.857 177.300 0.242 0.000 1.160 114 P CA 1.544 64.722 63.100 0.129 0.000 0.777 114 P CB 0.357 32.081 31.700 0.040 0.000 0.814 115 A N -0.941 121.957 122.820 0.129 0.000 2.524 115 A HA 0.669 4.989 4.320 0.000 0.000 0.286 115 A C -0.468 176.759 177.584 -0.595 0.000 1.203 115 A CA -0.788 51.155 52.037 -0.157 0.000 0.736 115 A CB 0.478 19.310 19.000 -0.280 0.000 1.322 115 A HN -0.021 nan 8.150 nan 0.000 0.424 116 M N 0.911 119.878 119.600 -1.054 0.000 2.250 116 M HA 0.397 4.877 4.480 0.000 0.000 0.337 116 M C -0.864 175.268 176.300 -0.279 0.000 1.161 116 M CA 0.699 55.506 55.300 -0.822 0.000 1.088 116 M CB 0.044 32.301 32.600 -0.572 0.000 1.639 116 M HN 0.385 nan 8.290 nan 0.000 0.447 117 V N 7.437 127.299 119.914 -0.087 0.000 2.628 117 V HA 0.732 4.852 4.120 0.000 0.000 0.306 117 V C -0.083 176.056 176.094 0.075 0.000 1.045 117 V CA -0.707 61.617 62.300 0.041 0.000 0.905 117 V CB 1.575 33.395 31.823 -0.006 0.000 0.997 117 V HN 1.044 nan 8.190 nan 0.000 0.436 118 M N 3.128 122.764 119.600 0.061 0.000 2.721 118 M HA 0.988 5.469 4.480 0.000 0.000 0.271 118 M C -1.258 174.946 176.300 -0.160 0.000 1.259 118 M CA -0.743 54.528 55.300 -0.048 0.000 0.835 118 M CB 2.320 34.860 32.600 -0.101 0.000 1.689 118 M HN 0.611 nan 8.290 nan 0.000 0.470 119 A N 1.238 123.959 122.820 -0.166 0.000 2.340 119 A HA 0.899 5.219 4.320 0.000 0.000 0.331 119 A C -0.686 176.721 177.584 -0.295 0.000 1.140 119 A CA -0.639 51.247 52.037 -0.252 0.000 0.801 119 A CB 1.538 20.430 19.000 -0.180 0.000 1.234 119 A HN 1.409 nan 8.150 nan 0.000 0.469 120 V N -0.312 119.362 119.914 -0.401 0.000 2.876 120 V HA 0.696 4.816 4.120 0.000 0.000 0.312 120 V C -0.785 175.028 176.094 -0.468 0.000 1.085 120 V CA -0.763 61.341 62.300 -0.326 0.000 0.945 120 V CB 1.676 33.347 31.823 -0.254 0.000 1.017 120 V HN 0.905 nan 8.190 nan 0.000 0.428 121 H N 2.323 121.370 119.070 -0.038 0.000 2.622 121 H HA 0.483 5.039 4.556 0.000 0.000 0.363 121 H C 0.657 175.977 175.328 -0.015 0.000 1.151 121 H CA 0.110 56.157 56.048 -0.002 0.000 1.184 121 H CB 2.490 32.270 29.762 0.031 0.000 1.643 121 H HN 0.886 nan 8.280 nan 0.000 0.531 122 S N 1.157 116.914 115.700 0.095 0.000 2.456 122 S HA -0.074 4.396 4.470 0.000 0.000 0.224 122 S C 0.672 175.303 174.600 0.051 0.000 1.035 122 S CA 0.202 58.426 58.200 0.041 0.000 0.940 122 S CB 0.261 63.466 63.200 0.008 0.000 0.799 122 S HN 0.745 nan 8.310 nan 0.000 0.508 123 Q N 1.031 120.881 119.800 0.083 0.000 2.489 123 Q HA -0.151 4.189 4.340 0.000 0.000 0.259 123 Q C -0.056 175.963 176.000 0.033 0.000 0.934 123 Q CA 1.011 56.851 55.803 0.062 0.000 1.131 123 Q CB -2.436 26.325 28.738 0.039 0.000 1.472 123 Q HN 0.922 nan 8.270 nan 0.000 0.560 124 T N -3.735 110.833 114.554 0.023 0.000 2.754 124 T HA 0.656 5.006 4.350 0.000 0.000 0.296 124 T C 0.784 175.475 174.700 -0.016 0.000 1.205 124 T CA -0.465 61.631 62.100 -0.007 0.000 1.009 124 T CB 0.917 69.775 68.868 -0.017 0.000 1.368 124 T HN 0.324 nan 8.240 nan 0.000 0.509 125 I N -1.748 118.797 120.570 -0.042 0.000 3.444 125 I HA 0.200 4.370 4.170 0.000 0.000 0.287 125 I C 0.124 176.209 176.117 -0.053 0.000 1.302 125 I CA -0.169 61.100 61.300 -0.051 0.000 1.368 125 I CB -0.315 37.645 38.000 -0.068 0.000 1.048 125 I HN 0.305 nan 8.210 nan 0.000 0.487 126 Q N 1.796 121.570 119.800 -0.043 0.000 2.230 126 Q HA 0.413 4.753 4.340 0.000 0.000 0.248 126 Q C -0.101 175.870 176.000 -0.048 0.000 0.915 126 Q CA -0.804 54.973 55.803 -0.043 0.000 0.900 126 Q CB 2.258 30.976 28.738 -0.033 0.000 1.229 126 Q HN 0.188 nan 8.270 nan 0.000 0.439 127 I N 4.478 125.016 120.570 -0.054 0.000 2.533 127 I HA 0.097 4.267 4.170 0.000 0.000 0.284 127 I C -1.820 174.266 176.117 -0.051 0.000 1.109 127 I CA -2.076 59.188 61.300 -0.059 0.000 1.412 127 I CB -0.094 37.873 38.000 -0.054 0.000 1.396 127 I HN 0.253 nan 8.210 nan 0.000 0.543 128 P HA 0.274 nan 4.420 nan 0.000 0.280 128 P C -2.664 174.591 177.300 -0.074 0.000 1.244 128 P CA -1.417 61.645 63.100 -0.063 0.000 0.784 128 P CB 0.451 32.105 31.700 -0.075 0.000 0.913 129 P HA 0.115 nan 4.420 nan 0.000 0.277 129 P C -0.143 177.102 177.300 -0.091 0.000 1.240 129 P CA -0.256 62.807 63.100 -0.061 0.000 0.798 129 P CB 0.716 32.389 31.700 -0.044 0.000 0.979 130 c N 2.964 121.519 118.600 -0.075 0.000 2.657 130 c HA 0.247 4.817 4.570 0.000 0.000 0.404 130 c C -1.646 172.372 174.090 -0.121 0.000 1.291 130 c CA -0.624 55.642 56.329 -0.104 0.000 2.218 130 c CB -0.889 41.618 42.510 -0.004 0.000 2.687 130 c HN 0.550 nan 8.230 nan 0.000 0.634 131 P HA 0.070 nan 4.420 nan 0.000 0.269 131 P C -0.518 176.788 177.300 0.011 0.000 1.217 131 P CA 0.259 63.193 63.100 -0.275 0.000 0.783 131 P CB 0.297 31.551 31.700 -0.744 0.000 0.898 132 S N 1.227 116.960 115.700 0.054 0.000 2.544 132 S HA 0.321 4.791 4.470 0.000 0.000 0.290 132 S C 1.471 176.222 174.600 0.252 0.000 1.276 132 S CA 0.885 59.155 58.200 0.116 0.000 1.075 132 S CB -0.540 62.703 63.200 0.071 0.000 0.849 132 S HN 0.929 nan 8.310 nan 0.000 0.494 133 G N 1.858 110.775 108.800 0.195 0.000 2.175 133 G HA2 -0.215 3.745 3.960 0.000 0.000 0.244 133 G HA3 -0.215 3.745 3.960 0.000 0.000 0.244 133 G C -0.401 174.568 174.900 0.115 0.000 0.982 133 G CA -0.354 44.831 45.100 0.142 0.000 0.641 133 G HN 0.582 nan 8.290 nan 0.000 0.527 134 W N 1.454 122.728 121.300 -0.043 0.000 2.627 134 W HA 0.731 5.391 4.660 0.000 0.000 0.339 134 W C 0.636 177.124 176.519 -0.052 0.000 1.058 134 W CA -0.242 57.070 57.345 -0.056 0.000 1.223 134 W CB 1.653 31.070 29.460 -0.072 0.000 1.389 134 W HN 0.527 nan 8.180 nan 0.000 0.541 135 S N 0.312 116.100 115.700 0.147 0.000 2.621 135 S HA 0.656 5.126 4.470 0.000 0.000 0.302 135 S C -0.339 174.300 174.600 0.064 0.000 1.093 135 S CA -0.886 57.360 58.200 0.077 0.000 1.017 135 S CB 1.685 64.903 63.200 0.030 0.000 1.077 135 S HN 0.370 nan 8.310 nan 0.000 0.517 136 S N 0.688 116.410 115.700 0.036 0.000 2.545 136 S HA 0.408 4.878 4.470 0.000 0.000 0.275 136 S C 0.622 175.233 174.600 0.020 0.000 1.299 136 S CA -0.812 57.395 58.200 0.011 0.000 1.048 136 S CB -0.310 62.900 63.200 0.017 0.000 0.938 136 S HN 0.689 nan 8.310 nan 0.000 0.496 137 L N 3.005 124.211 121.223 -0.028 0.000 2.349 137 L HA 0.429 4.770 4.340 0.000 0.000 0.200 137 L C 0.089 177.109 176.870 0.251 0.000 1.064 137 L CA -0.067 54.806 54.840 0.055 0.000 0.821 137 L CB 0.082 42.093 42.059 -0.080 0.000 1.027 137 L HN 0.859 nan 8.230 nan 0.000 0.476 138 W N 0.406 121.732 121.300 0.042 0.000 2.982 138 W HA 0.561 5.221 4.660 0.000 0.000 0.344 138 W C -1.665 174.872 176.519 0.030 0.000 1.215 138 W CA -1.730 55.640 57.345 0.043 0.000 1.182 138 W CB 0.022 29.518 29.460 0.061 0.000 1.437 138 W HN -0.053 nan 8.180 nan 0.000 0.570 139 I N 0.704 121.504 120.570 0.382 0.000 2.910 139 I HA 1.104 5.275 4.170 0.000 0.000 0.310 139 I C 0.169 176.479 176.117 0.321 0.000 1.043 139 I CA -0.754 60.673 61.300 0.211 0.000 1.053 139 I CB 1.969 40.014 38.000 0.074 0.000 1.242 139 I HN 1.053 nan 8.210 nan 0.000 0.452 140 G N 2.042 110.943 108.800 0.168 0.000 2.510 140 G HA2 0.466 4.426 3.960 0.000 0.000 0.277 140 G HA3 0.466 4.426 3.960 0.000 0.000 0.277 140 G C -2.255 172.622 174.900 -0.038 0.000 1.223 140 G CA -0.644 44.575 45.100 0.199 0.000 0.887 140 G HN 0.577 nan 8.290 nan 0.000 0.485 141 Y N 0.409 120.941 120.300 0.386 0.000 2.429 141 Y HA 0.586 5.136 4.550 0.000 0.000 0.342 141 Y C 0.527 176.830 175.900 0.671 0.000 1.004 141 Y CA -0.738 57.634 58.100 0.453 0.000 1.075 141 Y CB 2.475 41.182 38.460 0.411 0.000 1.214 141 Y HN 0.285 nan 8.280 nan 0.000 0.455 142 S N 3.743 119.913 115.700 0.784 0.000 2.503 142 S HA 0.107 4.577 4.470 0.000 0.000 0.317 142 S C -0.834 174.225 174.600 0.766 0.000 1.162 142 S CA -0.219 58.411 58.200 0.716 0.000 1.124 142 S CB -0.859 62.638 63.200 0.494 0.000 1.207 142 S HN 0.412 nan 8.310 nan 0.000 0.538 143 F N 4.314 124.478 119.950 0.357 0.000 2.391 143 F HA 0.450 4.977 4.527 0.000 0.000 0.359 143 F C 0.606 176.342 175.800 -0.107 0.000 1.122 143 F CA -0.730 57.174 58.000 -0.160 0.000 1.120 143 F CB 0.996 39.829 39.000 -0.277 0.000 1.142 143 F HN 0.287 nan 8.300 nan 0.000 0.483 144 V N 7.152 126.815 119.914 -0.419 0.000 3.151 144 V HA 0.316 4.436 4.120 0.000 0.000 0.241 144 V C 0.184 175.920 176.094 -0.598 0.000 1.173 144 V CA 1.124 63.178 62.300 -0.410 0.000 1.154 144 V CB 0.319 32.015 31.823 -0.213 0.000 0.898 144 V HN 0.773 nan 8.190 nan 0.000 0.473 145 M N 0.127 119.337 119.600 -0.649 0.000 3.008 145 M HA 0.497 4.978 4.480 0.000 0.000 0.271 145 M C -1.805 174.236 176.300 -0.430 0.000 1.265 145 M CA -0.581 54.287 55.300 -0.719 0.000 0.817 145 M CB 1.853 34.045 32.600 -0.680 0.000 1.638 145 M HN 0.358 nan 8.290 nan 0.000 0.479 146 H N -1.064 117.838 119.070 -0.280 0.000 3.037 146 H HA 0.771 5.327 4.556 0.000 0.000 0.336 146 H C -1.816 173.464 175.328 -0.080 0.000 1.323 146 H CA -0.360 55.719 56.048 0.051 0.000 1.159 146 H CB 1.768 31.441 29.762 -0.149 0.000 1.882 146 H HN 0.999 nan 8.280 nan 0.000 0.535 147 T N -1.533 113.236 114.554 0.358 0.000 2.883 147 T HA 0.616 4.966 4.350 0.000 0.000 0.301 147 T C -0.321 174.555 174.700 0.294 0.000 1.158 147 T CA -0.325 61.877 62.100 0.171 0.000 1.007 147 T CB 2.640 71.622 68.868 0.190 0.000 1.186 147 T HN 0.715 nan 8.240 nan 0.000 0.499 148 S N -0.191 115.605 115.700 0.159 0.000 4.151 148 S HA 0.740 5.210 4.470 0.000 0.000 0.220 148 S C -0.194 174.446 174.600 0.068 0.000 1.151 148 S CA 0.054 58.376 58.200 0.203 0.000 1.347 148 S CB -0.127 63.318 63.200 0.407 0.000 1.781 148 S HN 1.520 nan 8.310 nan 0.000 0.681 149 A N 0.503 123.360 122.820 0.061 0.000 2.567 149 A HA 0.443 4.763 4.320 0.000 0.000 0.240 149 A C 1.420 178.962 177.584 -0.070 0.000 1.053 149 A CA 0.970 52.977 52.037 -0.050 0.000 0.755 149 A CB -1.521 17.361 19.000 -0.198 0.000 0.978 149 A HN 2.117 nan 8.150 nan 0.000 0.507 150 G N 1.216 109.997 108.800 -0.031 0.000 2.166 150 G HA2 0.081 4.041 3.960 0.000 0.000 0.260 150 G HA3 0.081 4.041 3.960 0.000 0.000 0.260 150 G C 1.116 176.003 174.900 -0.022 0.000 0.986 150 G CA 1.215 46.303 45.100 -0.021 0.000 0.683 150 G HN 2.738 nan 8.290 nan 0.000 0.527 151 A N -2.073 120.736 122.820 -0.018 0.000 2.860 151 A HA -0.139 4.181 4.320 0.000 0.000 0.267 151 A C 0.643 178.199 177.584 -0.047 0.000 1.421 151 A CA 2.280 54.315 52.037 -0.004 0.000 0.831 151 A CB -1.309 17.701 19.000 0.017 0.000 1.041 151 A HN 0.979 nan 8.150 nan 0.000 0.623 152 E N -0.824 119.336 120.200 -0.067 0.000 2.283 152 E HA 0.689 5.039 4.350 0.000 0.000 0.267 152 E C 0.762 177.235 176.600 -0.212 0.000 1.045 152 E CA 0.676 57.006 56.400 -0.116 0.000 0.884 152 E CB 1.625 31.283 29.700 -0.069 0.000 1.106 152 E HN 1.244 nan 8.360 nan 0.000 0.408 153 G N -0.093 108.455 108.800 -0.418 0.000 2.393 153 G HA2 0.423 4.383 3.960 0.000 0.000 0.264 153 G HA3 0.423 4.383 3.960 0.000 0.000 0.264 153 G C -0.998 173.337 174.900 -0.942 0.000 1.221 153 G CA 0.178 44.737 45.100 -0.901 0.000 0.912 153 G HN 0.691 nan 8.290 nan 0.000 0.483 154 S N -2.441 112.540 115.700 -1.199 0.000 2.755 154 S HA 0.935 5.406 4.470 0.000 0.000 0.286 154 S C -0.094 173.824 174.600 -1.136 0.000 1.207 154 S CA 0.433 58.098 58.200 -0.891 0.000 0.892 154 S CB 1.283 64.112 63.200 -0.617 0.000 1.240 154 S HN 2.474 nan 8.310 nan 0.000 0.525 155 G N -0.583 107.802 108.800 -0.691 0.000 2.682 155 G HA2 0.614 4.574 3.960 0.000 0.000 0.303 155 G HA3 0.614 4.574 3.960 0.000 0.000 0.303 155 G C -2.213 172.468 174.900 -0.365 0.000 1.341 155 G CA -0.644 44.082 45.100 -0.623 0.000 0.784 155 G HN 0.598 nan 8.290 nan 0.000 0.497 156 Q N -0.544 119.059 119.800 -0.329 0.000 2.301 156 Q HA 0.696 5.036 4.340 0.000 0.000 0.267 156 Q C -0.143 175.782 176.000 -0.125 0.000 1.035 156 Q CA -0.849 54.852 55.803 -0.171 0.000 0.856 156 Q CB 2.009 30.676 28.738 -0.118 0.000 1.337 156 Q HN 0.868 nan 8.270 nan 0.000 0.450 157 A N 2.137 124.926 122.820 -0.052 0.000 2.409 157 A HA 0.286 4.606 4.320 0.000 0.000 0.262 157 A C 0.873 178.464 177.584 0.011 0.000 1.113 157 A CA -0.286 51.732 52.037 -0.031 0.000 0.790 157 A CB -0.016 18.982 19.000 -0.004 0.000 1.046 157 A HN 0.827 nan 8.150 nan 0.000 0.496 158 L N 1.901 123.121 121.223 -0.005 0.000 2.456 158 L HA -0.137 4.203 4.340 0.000 0.000 0.224 158 L C 2.228 179.209 176.870 0.185 0.000 1.148 158 L CA 1.245 56.117 54.840 0.053 0.000 0.825 158 L CB -0.150 41.872 42.059 -0.062 0.000 0.937 158 L HN 0.841 nan 8.230 nan 0.000 0.450 159 A N -1.619 121.254 122.820 0.088 0.000 2.390 159 A HA 0.126 4.446 4.320 0.000 0.000 0.232 159 A C 1.017 178.624 177.584 0.039 0.000 1.233 159 A CA -0.042 52.023 52.037 0.048 0.000 0.907 159 A CB 0.131 19.133 19.000 0.003 0.000 0.967 159 A HN 0.219 nan 8.150 nan 0.000 0.512 160 S N 0.076 115.821 115.700 0.076 0.000 2.586 160 S HA 0.415 4.885 4.470 0.000 0.000 0.274 160 S C -1.825 172.843 174.600 0.114 0.000 1.281 160 S CA -1.292 56.958 58.200 0.084 0.000 1.035 160 S CB 1.080 64.337 63.200 0.094 0.000 0.962 160 S HN 0.056 nan 8.310 nan 0.000 0.512 161 P HA 0.026 nan 4.420 nan 0.000 0.221 161 P C 1.363 178.880 177.300 0.362 0.000 1.145 161 P CA 0.971 64.155 63.100 0.141 0.000 0.795 161 P CB -0.176 31.594 31.700 0.117 0.000 0.775 162 G N -0.041 108.945 108.800 0.310 0.000 2.470 162 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 162 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 162 G C 1.392 176.500 174.900 0.346 0.000 1.121 162 G CA 0.908 46.212 45.100 0.339 0.000 0.766 162 G HN 0.412 nan 8.290 nan 0.000 0.553 163 S N -1.864 114.022 115.700 0.310 0.000 2.593 163 S HA 0.141 4.611 4.470 0.000 0.000 0.217 163 S C 0.664 175.575 174.600 0.520 0.000 0.966 163 S CA -0.170 58.240 58.200 0.350 0.000 0.914 163 S CB -0.251 63.132 63.200 0.304 0.000 0.776 163 S HN 0.171 nan 8.310 nan 0.000 0.523 164 c N 2.547 121.446 118.600 0.498 0.000 2.409 164 c HA 0.563 5.133 4.570 0.000 0.000 0.297 164 c C -0.217 174.259 174.090 0.643 0.000 1.083 164 c CA -1.124 55.529 56.329 0.538 0.000 1.515 164 c CB -1.322 41.397 42.510 0.347 0.000 1.869 164 c HN 0.620 nan 8.230 nan 0.000 0.413 165 L N 5.233 126.807 121.223 0.585 0.000 2.319 165 L HA 0.280 4.620 4.340 0.000 0.000 0.280 165 L C 1.382 178.529 176.870 0.461 0.000 1.099 165 L CA 0.145 55.249 54.840 0.441 0.000 0.828 165 L CB 1.177 43.427 42.059 0.317 0.000 1.150 165 L HN 0.685 nan 8.230 nan 0.000 0.442 166 E N 1.645 122.001 120.200 0.261 0.000 2.150 166 E HA -0.086 4.264 4.350 0.000 0.000 0.193 166 E C -0.245 176.549 176.600 0.322 0.000 0.985 166 E CA 0.796 57.338 56.400 0.238 0.000 0.814 166 E CB 0.276 29.961 29.700 -0.025 0.000 0.752 166 E HN 0.514 nan 8.360 nan 0.000 0.466 167 E N 0.613 120.949 120.200 0.226 0.000 2.165 167 E HA 0.156 4.506 4.350 0.000 0.000 0.266 167 E C -1.025 175.586 176.600 0.017 0.000 0.889 167 E CA -0.641 55.841 56.400 0.137 0.000 0.756 167 E CB 1.212 30.944 29.700 0.053 0.000 1.131 167 E HN -0.007 nan 8.360 nan 0.000 0.411 168 F N 3.998 123.677 119.950 -0.451 0.000 2.484 168 F HA 0.228 4.755 4.527 0.000 0.000 0.360 168 F C -0.053 175.533 175.800 -0.357 0.000 1.101 168 F CA 0.075 57.644 58.000 -0.718 0.000 1.251 168 F CB 0.501 38.618 39.000 -1.473 0.000 1.132 168 F HN 0.160 nan 8.300 nan 0.000 0.570 169 R N 3.609 123.451 120.500 -1.098 0.000 2.548 169 R HA 0.155 4.495 4.340 0.000 0.000 0.280 169 R C 0.466 176.295 176.300 -0.784 0.000 1.061 169 R CA 0.018 55.734 56.100 -0.640 0.000 0.915 169 R CB 1.558 31.703 30.300 -0.258 0.000 1.210 169 R HN 0.780 nan 8.270 nan 0.000 0.442 170 S N 0.362 115.782 115.700 -0.467 0.000 2.453 170 S HA 0.009 4.479 4.470 0.000 0.000 0.231 170 S C 0.924 175.482 174.600 -0.069 0.000 1.005 170 S CA 0.714 58.795 58.200 -0.198 0.000 0.949 170 S CB 0.275 63.453 63.200 -0.038 0.000 0.774 170 S HN 0.612 nan 8.310 nan 0.000 0.510 171 A N 2.293 125.035 122.820 -0.131 0.000 3.030 171 A HA 0.594 4.914 4.320 0.000 0.000 0.335 171 A C -1.840 175.726 177.584 -0.030 0.000 1.089 171 A CA -1.299 50.672 52.037 -0.110 0.000 0.807 171 A CB 0.838 19.698 19.000 -0.234 0.000 1.099 171 A HN 0.283 nan 8.150 nan 0.000 0.474 172 P HA 0.071 nan 4.420 nan 0.000 0.241 172 P C -0.121 177.327 177.300 0.246 0.000 1.191 172 P CA 0.679 63.814 63.100 0.059 0.000 0.771 172 P CB -0.338 31.286 31.700 -0.126 0.000 0.929 173 F N -1.488 118.584 119.950 0.204 0.000 2.599 173 F HA 0.693 5.220 4.527 0.000 0.000 0.311 173 F C -1.039 174.884 175.800 0.204 0.000 1.076 173 F CA -2.138 55.988 58.000 0.210 0.000 0.937 173 F CB 0.963 40.062 39.000 0.164 0.000 1.282 173 F HN -0.328 nan 8.300 nan 0.000 0.460 174 I N 1.445 122.151 120.570 0.226 0.000 2.603 174 I HA 0.406 4.576 4.170 0.000 0.000 0.300 174 I C -1.027 175.160 176.117 0.117 0.000 1.017 174 I CA -0.689 60.502 61.300 -0.183 0.000 1.098 174 I CB 1.944 39.713 38.000 -0.385 0.000 1.279 174 I HN 0.940 nan 8.210 nan 0.000 0.437 175 E N 6.196 126.376 120.200 -0.033 0.000 2.156 175 E HA 0.417 4.767 4.350 0.000 0.000 0.279 175 E C -1.671 174.694 176.600 -0.391 0.000 0.965 175 E CA -0.601 55.675 56.400 -0.206 0.000 0.789 175 E CB 1.212 30.980 29.700 0.112 0.000 1.098 175 E HN 0.649 nan 8.360 nan 0.000 0.397 176 c N 3.096 121.390 118.600 -0.509 0.000 2.667 176 c HA 0.591 5.162 4.570 0.000 0.000 0.323 176 c C -0.746 172.945 174.090 -0.665 0.000 1.214 176 c CA -0.698 55.332 56.329 -0.498 0.000 1.721 176 c CB 0.890 43.341 42.510 -0.098 0.000 2.275 176 c HN 0.864 nan 8.230 nan 0.000 0.491 177 H N -0.867 118.124 119.070 -0.132 0.000 2.747 177 H HA 0.444 5.000 4.556 0.000 0.000 0.371 177 H C 1.071 176.262 175.328 -0.228 0.000 1.161 177 H CA -0.072 55.834 56.048 -0.236 0.000 1.167 177 H CB 1.133 30.737 29.762 -0.263 0.000 1.732 177 H HN 0.789 nan 8.280 nan 0.000 0.544 178 G N 0.714 109.418 108.800 -0.160 0.000 2.485 178 G HA2 -0.307 3.653 3.960 0.000 0.000 0.221 178 G HA3 -0.307 3.653 3.960 0.000 0.000 0.221 178 G C 1.469 176.241 174.900 -0.213 0.000 1.115 178 G CA 1.013 45.958 45.100 -0.258 0.000 0.751 178 G HN 0.736 nan 8.290 nan 0.000 0.567 179 R N -0.267 120.151 120.500 -0.136 0.000 2.316 179 R HA 0.300 4.640 4.340 0.000 0.000 0.202 179 R C 1.602 177.856 176.300 -0.076 0.000 1.029 179 R CA 1.073 57.107 56.100 -0.110 0.000 1.018 179 R CB -0.259 29.983 30.300 -0.096 0.000 0.888 179 R HN 0.468 nan 8.270 nan 0.000 0.471 180 G N 0.226 108.985 108.800 -0.068 0.000 2.163 180 G HA2 -0.266 3.695 3.960 0.000 0.000 0.213 180 G HA3 -0.266 3.695 3.960 0.000 0.000 0.213 180 G C 0.136 175.024 174.900 -0.020 0.000 0.991 180 G CA 0.129 45.200 45.100 -0.050 0.000 0.653 180 G HN 0.582 nan 8.290 nan 0.000 0.518 181 T N -1.834 112.731 114.554 0.019 0.000 2.943 181 T HA 0.729 5.079 4.350 0.000 0.000 0.284 181 T C 0.034 174.711 174.700 -0.038 0.000 1.015 181 T CA -0.224 61.901 62.100 0.042 0.000 1.042 181 T CB 2.772 71.734 68.868 0.157 0.000 1.055 181 T HN 0.792 nan 8.240 nan 0.000 0.500 182 c N 1.682 120.223 118.600 -0.098 0.000 3.086 182 c HA 0.923 5.493 4.570 0.000 0.000 0.311 182 c C -0.406 173.544 174.090 -0.233 0.000 1.260 182 c CA -0.691 55.508 56.329 -0.217 0.000 1.426 182 c CB 1.785 44.150 42.510 -0.242 0.000 1.826 182 c HN 1.121 nan 8.230 nan 0.000 0.474 183 N N -0.687 117.853 118.700 -0.267 0.000 3.185 183 N HA 0.412 5.153 4.740 0.000 0.000 0.238 183 N C -2.193 173.007 175.510 -0.516 0.000 1.451 183 N CA -0.545 52.259 53.050 -0.411 0.000 0.888 183 N CB 0.831 39.053 38.487 -0.442 0.000 1.413 183 N HN 0.603 nan 8.380 nan 0.000 0.511 184 Y N 0.718 120.774 120.300 -0.406 0.000 2.334 184 Y HA 0.489 5.039 4.550 0.000 0.000 0.328 184 Y C -0.399 175.196 175.900 -0.508 0.000 1.130 184 Y CA 0.050 57.981 58.100 -0.282 0.000 1.163 184 Y CB 0.906 39.250 38.460 -0.193 0.000 1.207 184 Y HN 0.333 nan 8.280 nan 0.000 0.471 185 Y N -0.358 120.035 120.300 0.155 0.000 2.524 185 Y HA 0.499 5.049 4.550 0.000 0.000 0.344 185 Y C 0.923 176.872 175.900 0.081 0.000 1.012 185 Y CA -0.925 57.242 58.100 0.112 0.000 1.068 185 Y CB 1.879 40.411 38.460 0.120 0.000 1.249 185 Y HN 0.680 nan 8.280 nan 0.000 0.468 186 A N 1.262 124.200 122.820 0.196 0.000 2.024 186 A HA -0.217 4.103 4.320 0.000 0.000 0.220 186 A C 1.487 179.111 177.584 0.067 0.000 1.164 186 A CA 2.009 54.124 52.037 0.130 0.000 0.643 186 A CB -0.674 18.396 19.000 0.116 0.000 0.806 186 A HN 0.797 nan 8.150 nan 0.000 0.451 187 N N 0.076 118.763 118.700 -0.021 0.000 2.313 187 N HA 0.294 5.034 4.740 0.000 0.000 0.207 187 N C 0.139 175.421 175.510 -0.381 0.000 1.141 187 N CA 0.551 53.349 53.050 -0.421 0.000 0.830 187 N CB -0.375 37.936 38.487 -0.294 0.000 1.008 187 N HN 0.271 nan 8.380 nan 0.000 0.481 188 A N 1.101 123.924 122.820 0.005 0.000 2.539 188 A HA 0.339 4.659 4.320 0.000 0.000 0.306 188 A C -1.089 176.683 177.584 0.313 0.000 1.392 188 A CA -0.390 51.764 52.037 0.193 0.000 1.060 188 A CB -0.481 18.553 19.000 0.057 0.000 1.134 188 A HN 0.229 nan 8.150 nan 0.000 0.542 189 Y N 1.390 121.893 120.300 0.338 0.000 2.330 189 Y HA 0.470 5.020 4.550 0.000 0.000 0.336 189 Y C 0.847 176.947 175.900 0.334 0.000 1.036 189 Y CA -1.485 56.731 58.100 0.193 0.000 1.125 189 Y CB 1.694 40.186 38.460 0.054 0.000 1.194 189 Y HN 0.666 nan 8.280 nan 0.000 0.469 190 S N 2.903 118.825 115.700 0.370 0.000 2.454 190 S HA 0.772 5.242 4.470 0.000 0.000 0.306 190 S C -1.125 173.524 174.600 0.082 0.000 1.100 190 S CA -0.695 57.773 58.200 0.448 0.000 1.087 190 S CB 0.621 64.144 63.200 0.539 0.000 1.019 190 S HN 0.280 nan 8.310 nan 0.000 0.480 191 F N 1.703 121.649 119.950 -0.006 0.000 2.436 191 F HA 0.671 5.198 4.527 0.000 0.000 0.340 191 F C -0.518 175.173 175.800 -0.181 0.000 1.113 191 F CA -0.745 57.245 58.000 -0.016 0.000 1.022 191 F CB 1.185 40.138 39.000 -0.078 0.000 1.128 191 F HN 0.638 nan 8.300 nan 0.000 0.466 192 W N 3.354 124.856 121.300 0.337 0.000 2.864 192 W HA 0.662 5.322 4.660 0.000 0.000 0.343 192 W C -1.021 175.620 176.519 0.204 0.000 1.109 192 W CA -0.934 56.605 57.345 0.322 0.000 1.192 192 W CB 0.911 30.607 29.460 0.392 0.000 1.426 192 W HN 0.190 nan 8.180 nan 0.000 0.529 193 L N 2.909 124.354 121.223 0.370 0.000 2.453 193 L HA 0.368 4.708 4.340 0.000 0.000 0.272 193 L C 0.742 177.759 176.870 0.245 0.000 1.182 193 L CA -0.191 54.770 54.840 0.201 0.000 0.858 193 L CB 0.110 42.217 42.059 0.079 0.000 1.120 193 L HN 0.635 nan 8.230 nan 0.000 0.474 194 A N 2.041 124.964 122.820 0.172 0.000 2.256 194 A HA 0.597 4.917 4.320 0.000 0.000 0.318 194 A C 0.065 177.719 177.584 0.116 0.000 1.103 194 A CA -0.488 51.647 52.037 0.163 0.000 0.860 194 A CB 0.804 19.891 19.000 0.144 0.000 1.182 194 A HN 0.711 nan 8.150 nan 0.000 0.501 195 T N 0.079 114.695 114.554 0.105 0.000 2.794 195 T HA 0.550 4.900 4.350 0.000 0.000 0.296 195 T C -0.203 174.520 174.700 0.038 0.000 0.949 195 T CA -0.208 61.916 62.100 0.041 0.000 1.101 195 T CB 0.056 68.903 68.868 -0.036 0.000 0.905 195 T HN 0.315 nan 8.240 nan 0.000 0.516 196 I N 2.450 123.031 120.570 0.017 0.000 2.447 196 I HA 0.331 4.501 4.170 0.000 0.000 0.287 196 I C 0.327 176.440 176.117 -0.007 0.000 1.023 196 I CA -0.873 60.429 61.300 0.004 0.000 1.083 196 I CB 1.695 39.687 38.000 -0.014 0.000 1.245 196 I HN 0.789 nan 8.210 nan 0.000 0.434 197 E N 5.277 125.473 120.200 -0.007 0.000 2.289 197 E HA 0.267 4.617 4.350 0.000 0.000 0.278 197 E C 0.798 177.398 176.600 -0.000 0.000 1.032 197 E CA -0.473 55.923 56.400 -0.006 0.000 0.854 197 E CB 1.607 31.305 29.700 -0.003 0.000 1.046 197 E HN 0.369 nan 8.360 nan 0.000 0.409 198 R N 1.142 121.646 120.500 0.006 0.000 2.117 198 R HA -0.186 4.154 4.340 0.000 0.000 0.243 198 R C 2.338 178.662 176.300 0.039 0.000 1.143 198 R CA 1.965 58.077 56.100 0.020 0.000 0.968 198 R CB -0.253 30.061 30.300 0.024 0.000 0.863 198 R HN 0.543 nan 8.270 nan 0.000 0.444 199 S N 0.258 115.978 115.700 0.033 0.000 2.447 199 S HA -0.098 4.372 4.470 0.000 0.000 0.233 199 S C 1.264 175.895 174.600 0.052 0.000 1.006 199 S CA 0.927 59.154 58.200 0.045 0.000 0.957 199 S CB 0.060 63.279 63.200 0.030 0.000 0.773 199 S HN 0.387 nan 8.310 nan 0.000 0.507 200 E N 0.324 120.543 120.200 0.031 0.000 2.476 200 E HA 0.283 4.633 4.350 0.000 0.000 0.196 200 E C 1.363 177.956 176.600 -0.013 0.000 1.029 200 E CA -0.235 56.178 56.400 0.023 0.000 0.896 200 E CB -0.081 29.627 29.700 0.013 0.000 1.012 200 E HN 0.565 nan 8.360 nan 0.000 0.475 201 M N -0.106 119.475 119.600 -0.033 0.000 2.106 201 M HA -0.156 4.324 4.480 0.000 0.000 0.259 201 M C 0.727 176.776 176.300 -0.418 0.000 1.068 201 M CA 1.776 56.945 55.300 -0.218 0.000 1.100 201 M CB -0.174 32.291 32.600 -0.225 0.000 1.351 201 M HN 0.113 nan 8.290 nan 0.000 0.404 202 F N 0.380 120.333 119.950 0.006 0.000 2.925 202 F HA 0.269 4.796 4.527 0.000 0.000 0.302 202 F C 0.248 176.051 175.800 0.006 0.000 1.189 202 F CA -0.354 57.650 58.000 0.005 0.000 1.346 202 F CB 0.106 39.108 39.000 0.002 0.000 0.954 202 F HN -0.223 nan 8.300 nan 0.000 0.506 203 K N 0.675 121.121 120.400 0.077 0.000 2.281 203 K HA 0.306 4.626 4.320 0.000 0.000 0.242 203 K C -0.261 176.355 176.600 0.027 0.000 0.971 203 K CA -1.029 55.295 56.287 0.061 0.000 0.834 203 K CB 1.950 34.479 32.500 0.047 0.000 1.181 203 K HN 0.019 nan 8.250 nan 0.000 0.435 204 K N 2.562 122.979 120.400 0.029 0.000 2.451 204 K HA 0.089 4.409 4.320 0.000 0.000 0.280 204 K C -2.078 174.528 176.600 0.011 0.000 1.020 204 K CA -0.899 55.398 56.287 0.017 0.000 1.008 204 K CB 0.060 32.571 32.500 0.019 0.000 0.917 204 K HN 0.163 nan 8.250 nan 0.000 0.478 205 P HA 0.011 nan 4.420 nan 0.000 0.269 205 P C -1.104 176.202 177.300 0.010 0.000 1.209 205 P CA -0.050 63.053 63.100 0.006 0.000 0.776 205 P CB 0.694 32.394 31.700 0.001 0.000 0.876 206 T N 4.320 118.885 114.554 0.018 0.000 2.728 206 T HA 0.318 4.669 4.350 0.000 0.000 0.296 206 T C -1.977 172.721 174.700 -0.002 0.000 0.940 206 T CA -0.954 61.155 62.100 0.016 0.000 1.013 206 T CB -0.206 68.682 68.868 0.033 0.000 0.912 206 T HN 0.296 nan 8.240 nan 0.000 0.484 207 P HA 0.354 nan 4.420 nan 0.000 0.269 207 P C -0.700 176.557 177.300 -0.071 0.000 1.209 207 P CA -0.293 62.782 63.100 -0.041 0.000 0.776 207 P CB 0.580 32.264 31.700 -0.028 0.000 0.876 208 S N 0.587 116.210 115.700 -0.129 0.000 2.546 208 S HA 0.536 5.006 4.470 0.000 0.000 0.272 208 S C -1.136 173.363 174.600 -0.170 0.000 1.140 208 S CA -0.541 57.547 58.200 -0.188 0.000 0.920 208 S CB 0.908 63.850 63.200 -0.429 0.000 1.083 208 S HN 0.320 nan 8.310 nan 0.000 0.476 209 T N 5.265 119.749 114.554 -0.118 0.000 2.786 209 T HA 0.561 4.911 4.350 0.000 0.000 0.283 209 T C -0.756 173.896 174.700 -0.079 0.000 0.992 209 T CA -0.397 61.650 62.100 -0.088 0.000 0.954 209 T CB 0.506 69.342 68.868 -0.054 0.000 0.934 209 T HN 0.520 nan 8.240 nan 0.000 0.440 210 L N 3.263 124.439 121.223 -0.078 0.000 2.346 210 L HA 0.651 4.991 4.340 0.000 0.000 0.274 210 L C 0.196 177.044 176.870 -0.036 0.000 1.007 210 L CA -1.037 53.770 54.840 -0.055 0.000 0.818 210 L CB 1.809 43.830 42.059 -0.064 0.000 1.284 210 L HN 0.387 nan 8.230 nan 0.000 0.424 211 K N 0.969 121.353 120.400 -0.028 0.000 2.346 211 K HA 0.720 5.040 4.320 0.000 0.000 0.238 211 K C -0.523 176.065 176.600 -0.021 0.000 1.039 211 K CA -1.031 55.245 56.287 -0.019 0.000 0.861 211 K CB 1.763 34.254 32.500 -0.016 0.000 1.278 211 K HN 0.638 nan 8.250 nan 0.000 0.460 212 A N 0.410 123.221 122.820 -0.015 0.000 2.591 212 A HA 0.285 4.605 4.320 0.000 0.000 0.244 212 A C 1.148 178.718 177.584 -0.024 0.000 1.031 212 A CA 1.536 53.563 52.037 -0.016 0.000 0.767 212 A CB -1.225 17.766 19.000 -0.014 0.000 0.942 212 A HN 0.935 nan 8.150 nan 0.000 0.514 213 G N 1.535 110.314 108.800 -0.034 0.000 2.279 213 G HA2 -0.255 3.705 3.960 0.000 0.000 0.223 213 G HA3 -0.255 3.705 3.960 0.000 0.000 0.223 213 G C 0.486 175.352 174.900 -0.055 0.000 1.015 213 G CA 0.707 45.783 45.100 -0.040 0.000 0.621 213 G HN 1.416 nan 8.290 nan 0.000 0.506 214 E N 0.856 121.021 120.200 -0.059 0.000 2.583 214 E HA 0.459 4.809 4.350 0.000 0.000 0.213 214 E C 2.071 178.612 176.600 -0.099 0.000 0.989 214 E CA -0.212 56.151 56.400 -0.062 0.000 0.991 214 E CB -0.034 29.650 29.700 -0.027 0.000 1.040 214 E HN 0.429 nan 8.360 nan 0.000 0.481 215 L N 0.889 122.023 121.223 -0.149 0.000 2.043 215 L HA -0.145 4.195 4.340 0.000 0.000 0.212 215 L C 2.389 178.994 176.870 -0.441 0.000 1.075 215 L CA 1.596 56.295 54.840 -0.235 0.000 0.752 215 L CB -0.486 41.463 42.059 -0.184 0.000 0.891 215 L HN 0.156 nan 8.230 nan 0.000 0.432 216 R N -0.319 119.841 120.500 -0.567 0.000 2.307 216 R HA -0.064 4.276 4.340 0.000 0.000 0.199 216 R C 2.188 178.351 176.300 -0.228 0.000 1.000 216 R CA 1.182 56.941 56.100 -0.569 0.000 1.023 216 R CB -0.377 29.619 30.300 -0.506 0.000 0.908 216 R HN 0.525 nan 8.270 nan 0.000 0.473 217 T N -2.231 112.242 114.554 -0.135 0.000 2.977 217 T HA -0.154 4.196 4.350 0.000 0.000 0.271 217 T C 1.253 175.873 174.700 -0.133 0.000 1.105 217 T CA 1.105 63.152 62.100 -0.088 0.000 1.116 217 T CB -0.121 68.730 68.868 -0.029 0.000 0.878 217 T HN 0.374 nan 8.240 nan 0.000 0.509 218 H N -0.288 118.722 119.070 -0.100 0.000 2.785 218 H HA 0.417 4.973 4.556 0.000 0.000 0.268 218 H C -0.393 174.922 175.328 -0.021 0.000 1.153 218 H CA -0.344 55.675 56.048 -0.047 0.000 1.111 218 H CB 0.901 30.644 29.762 -0.032 0.000 1.633 218 H HN 0.255 nan 8.280 nan 0.000 0.576 219 V N 1.896 121.825 119.914 0.025 0.000 2.407 219 V HA 0.047 4.168 4.120 0.000 0.000 0.278 219 V C 0.833 177.005 176.094 0.130 0.000 1.037 219 V CA -0.355 61.991 62.300 0.077 0.000 0.900 219 V CB 1.582 33.355 31.823 -0.082 0.000 0.983 219 V HN 0.263 nan 8.190 nan 0.000 0.459 220 S N 5.802 121.618 115.700 0.194 0.000 2.568 220 S HA 0.265 4.735 4.470 0.000 0.000 0.282 220 S C 0.177 174.890 174.600 0.188 0.000 1.338 220 S CA -0.376 57.927 58.200 0.171 0.000 1.045 220 S CB 0.237 63.555 63.200 0.197 0.000 0.873 220 S HN 0.630 nan 8.310 nan 0.000 0.516 221 R N 1.361 121.914 120.500 0.089 0.000 2.674 221 R HA 0.688 5.028 4.340 0.000 0.000 0.266 221 R C -0.180 176.156 176.300 0.059 0.000 1.016 221 R CA -0.621 55.477 56.100 -0.003 0.000 1.062 221 R CB 0.467 30.700 30.300 -0.112 0.000 1.142 221 R HN 0.898 nan 8.270 nan 0.000 0.517 222 c N -1.265 117.334 118.600 -0.002 0.000 3.241 222 c HA 0.719 5.290 4.570 0.000 0.000 0.312 222 c C -0.898 173.127 174.090 -0.109 0.000 1.350 222 c CA -0.921 55.348 56.329 -0.101 0.000 1.415 222 c CB 1.855 44.262 42.510 -0.171 0.000 1.770 222 c HN 0.808 nan 8.230 nan 0.000 0.466 223 Q N 0.623 120.307 119.800 -0.194 0.000 2.359 223 Q HA 0.724 5.064 4.340 0.000 0.000 0.274 223 Q C -1.807 174.010 176.000 -0.305 0.000 1.074 223 Q CA -0.455 55.237 55.803 -0.185 0.000 0.810 223 Q CB 2.383 31.040 28.738 -0.136 0.000 1.342 223 Q HN 0.793 nan 8.270 nan 0.000 0.427 224 V N 3.196 122.836 119.914 -0.457 0.000 2.394 224 V HA 0.520 4.640 4.120 0.000 0.000 0.282 224 V C -0.511 175.360 176.094 -0.372 0.000 1.031 224 V CA -0.395 61.545 62.300 -0.599 0.000 0.881 224 V CB 1.062 32.068 31.823 -1.362 0.000 0.982 224 V HN 0.892 nan 8.190 nan 0.000 0.451 225 c N 5.514 123.994 118.600 -0.200 0.000 2.707 225 c HA 0.779 5.349 4.570 0.000 0.000 0.313 225 c C -0.129 174.088 174.090 0.211 0.000 1.209 225 c CA -0.893 55.447 56.329 0.018 0.000 1.635 225 c CB 1.569 44.119 42.510 0.066 0.000 2.206 225 c HN 0.930 nan 8.230 nan 0.000 0.485 226 M N 2.016 121.743 119.600 0.211 0.000 2.393 226 M HA 0.482 4.962 4.480 0.000 0.000 0.299 226 M C -0.492 175.677 176.300 -0.217 0.000 1.103 226 M CA -0.323 54.999 55.300 0.037 0.000 0.910 226 M CB 1.191 33.766 32.600 -0.040 0.000 1.659 226 M HN 0.661 nan 8.290 nan 0.000 0.445 227 R N 3.836 123.843 120.500 -0.821 0.000 2.484 227 R HA 0.174 4.514 4.340 0.000 0.000 0.293 227 R C -0.638 175.358 176.300 -0.507 0.000 1.023 227 R CA 0.446 55.860 56.100 -1.143 0.000 1.037 227 R CB 0.071 29.628 30.300 -1.238 0.000 0.951 227 R HN 0.775 nan 8.270 nan 0.000 0.418 228 R N 2.008 122.287 120.500 -0.369 0.000 2.643 228 R HA 0.035 4.375 4.340 0.000 0.000 0.270 228 R C 0.511 176.713 176.300 -0.163 0.000 1.061 228 R CA 0.669 56.657 56.100 -0.186 0.000 1.107 228 R CB 0.285 30.518 30.300 -0.113 0.000 0.999 228 R HN 0.968 nan 8.270 nan 0.000 0.460 229 T N 0.000 114.493 114.554 -0.101 0.000 3.816 229 T HA 0.000 4.350 4.350 0.000 0.000 0.228 229 T CA 0.000 62.057 62.100 -0.071 0.000 1.349 229 T CB 0.000 68.835 68.868 -0.055 0.000 0.612 229 T HN 0.000 nan 8.240 nan 0.000 0.658