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 1yr3_1_F DATA FIRST_RESID 5 DATA SEQUENCE QFSHNPLFCI DIIKTYKPDF TPRVAFILGS GLGALADQIE NAVAISYEKL DATA SEQUENCE PGFPVSTVHG HAGELVLGHL QGVPVVCMKG RGHFYEGRGM TIMTDAIRTF DATA SEQUENCE KLLGCELLFC TNAAGSLRPE VGAGSLVALK DHINTMPGTP MVGLNDDRFG DATA SEQUENCE ERFFSLANAY DAEYRALLQK VAKEEGFPLT EGVFVSYPGP NFETAAEIRM DATA SEQUENCE MQIIGGDVVG MSVVPEVISA RHCDLKVVAV SAITNMAEGL SDVKLSHAQT DATA SEQUENCE LAAAELSKQN FINLICGFLR KIA 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.708 176.000 -0.487 0.000 1.003 5 Q CA 0.000 55.519 55.803 -0.473 0.000 1.022 5 Q CB 0.000 28.620 28.738 -0.196 0.000 1.108 6 F N 0.738 120.710 119.950 0.036 0.000 2.425 6 F HA 0.489 5.013 4.527 -0.005 0.000 0.331 6 F C 1.029 176.822 175.800 -0.012 0.000 1.085 6 F CA -0.955 57.038 58.000 -0.013 0.000 1.028 6 F CB 1.893 40.856 39.000 -0.061 0.000 1.177 6 F HN 0.372 nan 8.300 nan 0.000 0.487 7 S N 1.097 116.890 115.700 0.155 0.000 2.560 7 S HA 0.008 4.475 4.470 -0.005 0.000 0.284 7 S C 0.358 174.918 174.600 -0.067 0.000 1.327 7 S CA -0.177 58.056 58.200 0.055 0.000 1.055 7 S CB 0.144 63.344 63.200 -0.000 0.000 0.868 7 S HN 0.693 nan 8.310 nan 0.000 0.506 8 H N 3.508 122.465 119.070 -0.189 0.000 2.674 8 H HA 0.189 4.743 4.556 -0.005 0.000 0.274 8 H C 0.907 175.785 175.328 -0.750 0.000 1.121 8 H CA -0.301 55.494 56.048 -0.421 0.000 1.132 8 H CB 0.314 29.736 29.762 -0.566 0.000 1.606 8 H HN 0.600 nan 8.280 nan 0.000 0.558 9 N N 1.497 119.996 118.700 -0.335 0.000 2.061 9 N HA -0.120 4.618 4.740 -0.005 0.000 0.193 9 N C -0.978 174.500 175.510 -0.053 0.000 1.030 9 N CA 1.007 53.965 53.050 -0.154 0.000 0.856 9 N CB -1.297 37.196 38.487 0.011 0.000 1.023 9 N HN 0.342 nan 8.380 nan 0.000 0.424 10 P HA -0.120 nan 4.420 nan 0.000 0.216 10 P C 1.579 178.938 177.300 0.099 0.000 1.157 10 P CA 0.963 64.081 63.100 0.030 0.000 0.880 10 P CB -0.007 31.707 31.700 0.023 0.000 0.791 11 L N -2.178 119.075 121.223 0.050 0.000 2.017 11 L HA -0.146 4.191 4.340 -0.005 0.000 0.208 11 L C 2.446 179.447 176.870 0.217 0.000 1.073 11 L CA 1.806 56.705 54.840 0.100 0.000 0.745 11 L CB -1.705 40.398 42.059 0.073 0.000 0.894 11 L HN -0.026 nan 8.230 nan 0.000 0.432 12 F N -1.176 118.860 119.950 0.143 0.000 2.065 12 F HA -0.357 4.167 4.527 -0.005 0.000 0.298 12 F C 2.718 178.582 175.800 0.106 0.000 1.112 12 F CA 0.956 59.023 58.000 0.112 0.000 1.212 12 F CB -0.892 38.172 39.000 0.106 0.000 0.975 12 F HN 0.161 nan 8.300 nan 0.000 0.476 13 C N 0.664 120.160 119.300 0.326 0.000 2.385 13 C HA -0.237 4.220 4.460 -0.005 0.000 0.275 13 C C 2.700 177.802 174.990 0.186 0.000 1.207 13 C CA 0.413 59.562 59.018 0.218 0.000 1.760 13 C CB -1.168 26.707 27.740 0.224 0.000 2.051 13 C HN 0.404 nan 8.230 nan 0.000 0.467 14 I N 1.241 121.924 120.570 0.188 0.000 2.185 14 I HA -0.211 3.957 4.170 -0.005 0.000 0.246 14 I C 2.146 178.354 176.117 0.151 0.000 1.088 14 I CA 1.954 63.353 61.300 0.165 0.000 1.347 14 I CB -1.432 36.658 38.000 0.149 0.000 1.041 14 I HN 0.420 nan 8.210 nan 0.000 0.415 15 D N 0.645 121.140 120.400 0.158 0.000 2.103 15 D HA -0.068 4.569 4.640 -0.005 0.000 0.199 15 D C 2.376 178.743 176.300 0.112 0.000 0.978 15 D CA 0.958 55.032 54.000 0.124 0.000 0.829 15 D CB -0.096 40.777 40.800 0.122 0.000 0.981 15 D HN 0.329 nan 8.370 nan 0.000 0.464 16 I N 0.945 121.599 120.570 0.139 0.000 2.208 16 I HA -0.238 3.929 4.170 -0.005 0.000 0.245 16 I C 2.396 178.647 176.117 0.223 0.000 1.097 16 I CA 0.826 62.221 61.300 0.158 0.000 1.363 16 I CB -0.224 37.877 38.000 0.169 0.000 1.051 16 I HN -0.030 nan 8.210 nan 0.000 0.413 17 I N 0.685 121.370 120.570 0.191 0.000 2.252 17 I HA -0.256 3.911 4.170 -0.005 0.000 0.245 17 I C 2.455 178.682 176.117 0.184 0.000 1.102 17 I CA 1.326 62.751 61.300 0.208 0.000 1.385 17 I CB -0.417 37.681 38.000 0.164 0.000 1.064 17 I HN 0.163 nan 8.210 nan 0.000 0.414 18 K N 0.269 120.749 120.400 0.134 0.000 2.160 18 K HA -0.171 4.147 4.320 -0.005 0.000 0.206 18 K C 2.023 178.644 176.600 0.034 0.000 1.047 18 K CA 1.718 58.062 56.287 0.094 0.000 0.930 18 K CB -0.271 32.274 32.500 0.076 0.000 0.720 18 K HN 0.313 nan 8.250 nan 0.000 0.450 19 T N -0.148 114.390 114.554 -0.026 0.000 2.904 19 T HA -0.095 4.253 4.350 -0.005 0.000 0.267 19 T C 1.233 175.751 174.700 -0.304 0.000 1.059 19 T CA 1.161 63.136 62.100 -0.209 0.000 1.137 19 T CB -0.102 68.539 68.868 -0.379 0.000 0.879 19 T HN 0.268 nan 8.240 nan 0.000 0.467 20 Y N 0.147 120.447 120.300 0.000 0.000 2.503 20 Y HA 0.376 4.922 4.550 -0.006 0.000 0.277 20 Y C 1.181 177.060 175.900 -0.034 0.000 1.102 20 Y CA 0.075 58.163 58.100 -0.020 0.000 1.261 20 Y CB 0.538 38.980 38.460 -0.031 0.000 1.096 20 Y HN -0.125 nan 8.280 nan 0.000 0.546 21 K N 1.577 122.053 120.400 0.127 0.000 2.827 21 K HA 0.281 4.598 4.320 -0.005 0.000 0.186 21 K C -3.121 173.543 176.600 0.108 0.000 1.093 21 K CA -2.626 53.689 56.287 0.046 0.000 0.993 21 K CB 0.551 33.030 32.500 -0.036 0.000 1.199 21 K HN -0.137 nan 8.250 nan 0.000 0.598 22 P HA 0.158 nan 4.420 nan 0.000 0.275 22 P C -0.928 176.455 177.300 0.139 0.000 1.228 22 P CA 0.172 63.329 63.100 0.095 0.000 0.786 22 P CB 0.597 32.327 31.700 0.050 0.000 0.927 23 D N -0.034 120.446 120.400 0.134 0.000 2.737 23 D HA -0.239 4.398 4.640 -0.005 0.000 0.238 23 D C -0.726 175.706 176.300 0.220 0.000 1.157 23 D CA 1.160 55.242 54.000 0.137 0.000 0.694 23 D CB -1.597 39.266 40.800 0.105 0.000 1.021 23 D HN 0.385 nan 8.370 nan 0.000 0.420 24 F N 0.474 120.451 119.950 0.046 0.000 2.562 24 F HA 0.350 4.876 4.527 -0.001 0.000 0.319 24 F C -0.725 175.098 175.800 0.038 0.000 1.154 24 F CA -0.381 57.642 58.000 0.038 0.000 0.931 24 F CB 1.918 40.931 39.000 0.022 0.000 1.198 24 F HN -0.226 nan 8.300 nan 0.000 0.444 25 T N 7.971 122.160 114.554 -0.609 0.000 2.864 25 T HA 0.366 4.714 4.350 -0.005 0.000 0.310 25 T C -2.758 171.530 174.700 -0.687 0.000 1.040 25 T CA -1.172 60.651 62.100 -0.462 0.000 0.977 25 T CB 1.277 70.027 68.868 -0.196 0.000 0.976 25 T HN 0.340 nan 8.240 nan 0.000 0.459 26 P HA 0.331 nan 4.420 nan 0.000 0.275 26 P C 0.343 177.545 177.300 -0.163 0.000 1.228 26 P CA -0.498 62.368 63.100 -0.390 0.000 0.786 26 P CB 1.777 33.424 31.700 -0.088 0.000 0.927 27 R N 0.810 121.255 120.500 -0.091 0.000 2.142 27 R HA 0.200 4.538 4.340 -0.005 0.000 0.204 27 R C 0.088 176.373 176.300 -0.025 0.000 1.059 27 R CA 0.557 56.636 56.100 -0.036 0.000 1.055 27 R CB 0.314 30.611 30.300 -0.006 0.000 0.976 27 R HN 0.338 nan 8.270 nan 0.000 0.483 28 V N 1.181 121.094 119.914 -0.002 0.000 2.555 28 V HA 0.550 4.667 4.120 -0.005 0.000 0.302 28 V C -0.398 175.624 176.094 -0.120 0.000 1.038 28 V CA -0.968 61.294 62.300 -0.065 0.000 0.887 28 V CB 1.581 33.421 31.823 0.027 0.000 0.991 28 V HN 0.190 nan 8.190 nan 0.000 0.434 29 A N 4.221 126.827 122.820 -0.357 0.000 2.324 29 A HA 0.928 5.245 4.320 -0.005 0.000 0.330 29 A C -1.208 176.046 177.584 -0.550 0.000 1.165 29 A CA -0.311 51.370 52.037 -0.594 0.000 0.813 29 A CB 0.726 18.944 19.000 -1.303 0.000 1.197 29 A HN 0.608 nan 8.150 nan 0.000 0.484 30 F N 0.719 120.480 119.950 -0.315 0.000 2.546 30 F HA 0.601 5.127 4.527 -0.002 0.000 0.320 30 F C 0.010 175.802 175.800 -0.013 0.000 1.076 30 F CA -0.487 57.447 58.000 -0.110 0.000 0.928 30 F CB 2.174 41.106 39.000 -0.113 0.000 1.189 30 F HN 0.338 nan 8.300 nan 0.000 0.465 31 I N 4.590 125.297 120.570 0.229 0.000 2.390 31 I HA 0.296 4.463 4.170 -0.005 0.000 0.283 31 I C -1.114 175.088 176.117 0.142 0.000 1.016 31 I CA -0.396 61.032 61.300 0.212 0.000 1.151 31 I CB 1.080 39.189 38.000 0.182 0.000 1.293 31 I HN 0.307 nan 8.210 nan 0.000 0.458 32 L N 6.305 127.581 121.223 0.090 0.000 2.259 32 L HA 0.471 4.808 4.340 -0.005 0.000 0.288 32 L C 1.174 177.990 176.870 -0.089 0.000 1.051 32 L CA -0.334 54.493 54.840 -0.022 0.000 0.824 32 L CB 0.921 42.936 42.059 -0.074 0.000 1.206 32 L HN 0.667 nan 8.230 nan 0.000 0.429 33 G N 2.263 111.017 108.800 -0.077 0.000 2.522 33 G HA2 0.023 3.981 3.960 -0.005 0.000 0.223 33 G HA3 0.023 3.981 3.960 -0.005 0.000 0.223 33 G C 0.073 174.794 174.900 -0.299 0.000 1.565 33 G CA -0.439 44.569 45.100 -0.153 0.000 1.053 33 G HN 0.543 nan 8.290 nan 0.000 0.547 34 S N -0.132 115.550 115.700 -0.030 0.000 2.510 34 S HA 0.416 4.884 4.470 -0.005 0.000 0.279 34 S C 1.174 175.806 174.600 0.052 0.000 1.284 34 S CA 0.533 58.796 58.200 0.105 0.000 1.059 34 S CB 0.712 64.136 63.200 0.373 0.000 0.901 34 S HN 1.752 nan 8.310 nan 0.000 0.491 35 G N 2.617 111.431 108.800 0.022 0.000 2.361 35 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.294 35 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.294 35 G C 0.317 175.198 174.900 -0.032 0.000 1.004 35 G CA 0.419 45.518 45.100 -0.001 0.000 0.870 35 G HN 0.703 nan 8.290 nan 0.000 0.510 36 L N -0.905 120.274 121.223 -0.074 0.000 2.817 36 L HA 0.283 4.620 4.340 -0.005 0.000 0.248 36 L C 2.577 179.347 176.870 -0.168 0.000 1.133 36 L CA 0.590 55.346 54.840 -0.140 0.000 0.935 36 L CB 0.230 42.180 42.059 -0.182 0.000 1.266 36 L HN 0.257 nan 8.230 nan 0.000 0.535 37 G N 0.104 108.829 108.800 -0.124 0.000 2.625 37 G HA2 -0.163 3.795 3.960 -0.005 0.000 0.214 37 G HA3 -0.163 3.795 3.960 -0.005 0.000 0.214 37 G C 1.602 176.432 174.900 -0.117 0.000 1.132 37 G CA 0.684 45.712 45.100 -0.120 0.000 0.782 37 G HN 0.389 nan 8.290 nan 0.000 0.538 38 A N 0.247 123.004 122.820 -0.105 0.000 2.234 38 A HA 0.040 4.357 4.320 -0.005 0.000 0.216 38 A C 2.167 179.683 177.584 -0.113 0.000 1.167 38 A CA 1.397 53.380 52.037 -0.090 0.000 0.698 38 A CB -0.187 18.771 19.000 -0.070 0.000 0.779 38 A HN 0.479 nan 8.150 nan 0.000 0.475 39 L N -0.721 120.406 121.223 -0.159 0.000 2.068 39 L HA 0.174 4.511 4.340 -0.005 0.000 0.204 39 L C 2.459 179.215 176.870 -0.190 0.000 1.076 39 L CA 2.013 56.734 54.840 -0.198 0.000 0.753 39 L CB -0.873 41.007 42.059 -0.299 0.000 0.910 39 L HN 0.247 nan 8.230 nan 0.000 0.439 40 A N -0.765 121.946 122.820 -0.181 0.000 2.186 40 A HA -0.200 4.117 4.320 -0.005 0.000 0.219 40 A C 1.722 179.237 177.584 -0.115 0.000 1.159 40 A CA 1.689 53.635 52.037 -0.152 0.000 0.680 40 A CB -0.843 18.084 19.000 -0.122 0.000 0.787 40 A HN 0.593 nan 8.150 nan 0.000 0.467 41 D N -0.605 119.734 120.400 -0.102 0.000 2.317 41 D HA -0.043 4.594 4.640 -0.005 0.000 0.211 41 D C 1.369 177.627 176.300 -0.069 0.000 0.966 41 D CA 0.822 54.776 54.000 -0.077 0.000 0.876 41 D CB -0.064 40.697 40.800 -0.065 0.000 0.927 41 D HN 0.637 nan 8.370 nan 0.000 0.519 42 Q N 0.018 119.769 119.800 -0.082 0.000 2.204 42 Q HA 0.250 4.587 4.340 -0.005 0.000 0.209 42 Q C 0.143 176.106 176.000 -0.063 0.000 0.861 42 Q CA -0.159 55.604 55.803 -0.066 0.000 0.971 42 Q CB 1.060 29.758 28.738 -0.067 0.000 1.095 42 Q HN 0.222 nan 8.270 nan 0.000 0.486 43 I N 1.629 122.156 120.570 -0.072 0.000 2.416 43 I HA 0.034 4.202 4.170 -0.005 0.000 0.288 43 I C 0.541 176.644 176.117 -0.025 0.000 1.051 43 I CA -0.082 61.184 61.300 -0.057 0.000 1.375 43 I CB 0.786 38.737 38.000 -0.082 0.000 1.407 43 I HN 0.074 nan 8.210 nan 0.000 0.516 44 E N 5.451 125.663 120.200 0.021 0.000 2.360 44 E HA 0.048 4.395 4.350 -0.005 0.000 0.269 44 E C -0.118 176.506 176.600 0.039 0.000 1.022 44 E CA 0.018 56.443 56.400 0.042 0.000 0.887 44 E CB 0.299 30.051 29.700 0.086 0.000 0.990 44 E HN 0.533 nan 8.360 nan 0.000 0.426 45 N N 1.015 119.724 118.700 0.014 0.000 2.725 45 N HA -0.249 4.488 4.740 -0.005 0.000 0.251 45 N C -1.066 174.405 175.510 -0.065 0.000 1.031 45 N CA 0.385 53.431 53.050 -0.007 0.000 0.720 45 N CB -0.792 37.716 38.487 0.035 0.000 0.930 45 N HN 0.466 nan 8.380 nan 0.000 0.543 46 A N -0.002 122.778 122.820 -0.067 0.000 2.454 46 A HA 0.482 4.799 4.320 -0.005 0.000 0.260 46 A C 0.456 177.979 177.584 -0.102 0.000 1.106 46 A CA -0.144 51.832 52.037 -0.100 0.000 0.780 46 A CB 0.644 19.595 19.000 -0.082 0.000 1.044 46 A HN 0.154 nan 8.150 nan 0.000 0.498 47 V N 2.089 121.921 119.914 -0.136 0.000 2.417 47 V HA 0.636 4.753 4.120 -0.005 0.000 0.291 47 V C 0.467 176.490 176.094 -0.119 0.000 1.024 47 V CA -0.242 61.990 62.300 -0.112 0.000 0.861 47 V CB 1.334 33.090 31.823 -0.110 0.000 0.985 47 V HN 1.122 nan 8.190 nan 0.000 0.436 48 A N 6.439 129.186 122.820 -0.121 0.000 2.287 48 A HA 0.865 5.182 4.320 -0.005 0.000 0.317 48 A C -0.664 176.785 177.584 -0.226 0.000 1.220 48 A CA -0.453 51.494 52.037 -0.149 0.000 0.835 48 A CB 0.448 19.371 19.000 -0.127 0.000 1.180 48 A HN 0.788 nan 8.150 nan 0.000 0.500 49 I N 2.181 122.601 120.570 -0.249 0.000 2.362 49 I HA 0.260 4.427 4.170 -0.005 0.000 0.289 49 I C 0.731 176.698 176.117 -0.251 0.000 0.994 49 I CA -0.453 60.635 61.300 -0.354 0.000 1.158 49 I CB 1.939 39.708 38.000 -0.384 0.000 1.315 49 I HN 0.617 nan 8.210 nan 0.000 0.451 50 S N 4.473 120.034 115.700 -0.232 0.000 2.562 50 S HA 0.108 4.575 4.470 -0.005 0.000 0.281 50 S C 1.062 175.634 174.600 -0.046 0.000 1.333 50 S CA -0.064 58.036 58.200 -0.167 0.000 1.052 50 S CB 0.412 63.541 63.200 -0.119 0.000 0.884 50 S HN 0.436 nan 8.310 nan 0.000 0.506 51 Y N 2.391 122.645 120.300 -0.077 0.000 2.384 51 Y HA -0.062 4.487 4.550 -0.002 0.000 0.289 51 Y C 2.215 178.106 175.900 -0.015 0.000 1.152 51 Y CA 1.097 59.174 58.100 -0.039 0.000 1.258 51 Y CB -0.793 37.724 38.460 0.095 0.000 0.979 51 Y HN 0.774 nan 8.280 nan 0.000 0.549 52 E N -0.031 120.247 120.200 0.129 0.000 2.265 52 E HA -0.192 4.156 4.350 -0.005 0.000 0.196 52 E C 1.595 178.225 176.600 0.050 0.000 0.996 52 E CA 1.009 57.456 56.400 0.078 0.000 0.832 52 E CB -0.114 29.609 29.700 0.039 0.000 0.756 52 E HN 0.467 nan 8.360 nan 0.000 0.491 53 K N 0.066 120.475 120.400 0.014 0.000 2.367 53 K HA 0.150 4.467 4.320 -0.005 0.000 0.194 53 K C 0.093 176.698 176.600 0.009 0.000 1.027 53 K CA 0.078 56.367 56.287 0.003 0.000 1.075 53 K CB 0.537 33.002 32.500 -0.057 0.000 0.845 53 K HN 0.001 nan 8.250 nan 0.000 0.529 54 L N 3.545 124.762 121.223 -0.011 0.000 2.313 54 L HA 0.304 4.641 4.340 -0.005 0.000 0.273 54 L C -2.365 174.594 176.870 0.148 0.000 1.028 54 L CA -2.288 52.529 54.840 -0.038 0.000 0.871 54 L CB 0.932 42.700 42.059 -0.486 0.000 1.242 54 L HN -0.162 nan 8.230 nan 0.000 0.434 55 P HA 0.005 nan 4.420 nan 0.000 0.262 55 P C 0.905 178.346 177.300 0.235 0.000 1.182 55 P CA 0.991 64.225 63.100 0.224 0.000 0.761 55 P CB 1.257 33.141 31.700 0.307 0.000 0.795 56 G N 2.323 111.208 108.800 0.142 0.000 2.284 56 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.230 56 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.230 56 G C 0.003 174.849 174.900 -0.089 0.000 1.021 56 G CA -0.467 44.644 45.100 0.018 0.000 0.619 56 G HN 0.411 nan 8.290 nan 0.000 0.510 57 F N 2.636 122.469 119.950 -0.196 0.000 2.506 57 F HA 0.457 4.982 4.527 -0.003 0.000 0.351 57 F C -1.515 174.095 175.800 -0.316 0.000 1.136 57 F CA -1.371 56.391 58.000 -0.396 0.000 1.298 57 F CB 0.498 39.142 39.000 -0.593 0.000 1.145 57 F HN -0.133 nan 8.300 nan 0.000 0.593 58 P HA 0.055 nan 4.420 nan 0.000 0.259 58 P C -0.666 176.730 177.300 0.160 0.000 1.635 58 P CA -0.054 63.000 63.100 -0.077 0.000 1.199 58 P CB -0.254 31.396 31.700 -0.084 0.000 1.850 59 V N 2.497 122.516 119.914 0.175 0.000 2.506 59 V HA -0.084 4.034 4.120 -0.005 0.000 0.296 59 V C 1.360 177.558 176.094 0.172 0.000 1.004 59 V CA 0.481 62.922 62.300 0.236 0.000 1.150 59 V CB -0.353 31.556 31.823 0.144 0.000 0.911 59 V HN 0.479 nan 8.190 nan 0.000 0.476 60 S N 4.186 120.012 115.700 0.208 0.000 2.566 60 S HA 0.148 4.615 4.470 -0.005 0.000 0.280 60 S C 1.124 175.754 174.600 0.050 0.000 1.343 60 S CA 0.438 58.721 58.200 0.138 0.000 1.036 60 S CB 0.611 63.900 63.200 0.148 0.000 0.866 60 S HN 1.148 nan 8.310 nan 0.000 0.526 61 T N -0.077 114.480 114.554 0.005 0.000 3.328 61 T HA 0.281 4.629 4.350 -0.005 0.000 0.297 61 T C -0.336 174.310 174.700 -0.091 0.000 0.882 61 T CA -0.258 61.818 62.100 -0.041 0.000 0.906 61 T CB -0.230 68.621 68.868 -0.029 0.000 1.210 61 T HN 0.344 nan 8.240 nan 0.000 0.631 62 V N 2.522 122.379 119.914 -0.094 0.000 2.715 62 V HA 0.480 4.598 4.120 -0.005 0.000 0.310 62 V C -0.344 175.752 176.094 0.005 0.000 1.054 62 V CA -1.129 61.097 62.300 -0.123 0.000 0.928 62 V CB 1.586 33.252 31.823 -0.262 0.000 1.007 62 V HN 0.441 nan 8.190 nan 0.000 0.437 63 H N 2.430 121.626 119.070 0.210 0.000 2.764 63 H HA 0.347 4.900 4.556 -0.005 0.000 0.341 63 H C 1.205 176.807 175.328 0.458 0.000 1.072 63 H CA 1.404 57.644 56.048 0.320 0.000 1.444 63 H CB 1.090 31.052 29.762 0.333 0.000 1.458 63 H HN 1.040 nan 8.280 nan 0.000 0.572 64 G N 3.035 112.111 108.800 0.459 0.000 2.176 64 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.232 64 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.232 64 G C -0.471 174.589 174.900 0.266 0.000 0.986 64 G CA -0.260 45.049 45.100 0.348 0.000 0.643 64 G HN 0.723 nan 8.290 nan 0.000 0.522 65 H N -0.559 118.611 119.070 0.166 0.000 2.906 65 H HA 0.736 5.289 4.556 -0.004 0.000 0.324 65 H C 0.886 176.255 175.328 0.069 0.000 0.973 65 H CA 0.335 56.466 56.048 0.138 0.000 1.321 65 H CB 1.529 31.408 29.762 0.195 0.000 1.535 65 H HN 0.284 nan 8.280 nan 0.000 0.518 66 A N 2.800 125.667 122.820 0.078 0.000 1.835 66 A HA 0.379 4.696 4.320 -0.005 0.000 0.213 66 A C 1.594 179.124 177.584 -0.089 0.000 1.210 66 A CA 1.151 53.179 52.037 -0.016 0.000 0.605 66 A CB -0.509 18.445 19.000 -0.077 0.000 0.860 66 A HN 1.117 nan 8.150 nan 0.000 0.447 67 G N -0.905 107.713 108.800 -0.305 0.000 2.192 67 G HA2 0.032 3.989 3.960 -0.005 0.000 0.152 67 G HA3 0.032 3.989 3.960 -0.005 0.000 0.152 67 G C -0.471 173.755 174.900 -1.124 0.000 1.057 67 G CA 0.093 44.824 45.100 -0.615 0.000 0.748 67 G HN 0.532 nan 8.290 nan 0.000 0.488 68 E N -0.822 118.764 120.200 -1.023 0.000 2.299 68 E HA 0.705 5.052 4.350 -0.005 0.000 0.265 68 E C -1.177 175.191 176.600 -0.386 0.000 0.911 68 E CA -1.174 54.849 56.400 -0.629 0.000 0.789 68 E CB 2.697 32.219 29.700 -0.297 0.000 1.246 68 E HN 0.136 nan 8.360 nan 0.000 0.427 69 L N 2.293 123.455 121.223 -0.102 0.000 2.318 69 L HA 0.310 4.647 4.340 -0.005 0.000 0.277 69 L C -1.475 175.399 176.870 0.008 0.000 1.008 69 L CA -0.647 54.255 54.840 0.103 0.000 0.846 69 L CB 1.389 43.519 42.059 0.118 0.000 1.220 69 L HN 0.280 nan 8.230 nan 0.000 0.423 70 V N 6.208 126.135 119.914 0.020 0.000 2.407 70 V HA 0.442 4.560 4.120 -0.005 0.000 0.278 70 V C -0.196 175.883 176.094 -0.025 0.000 1.037 70 V CA -0.455 61.823 62.300 -0.036 0.000 0.900 70 V CB 1.282 33.070 31.823 -0.059 0.000 0.983 70 V HN 0.508 nan 8.190 nan 0.000 0.459 71 L N 4.864 126.026 121.223 -0.102 0.000 2.341 71 L HA 1.008 5.345 4.340 -0.005 0.000 0.278 71 L C 0.595 177.232 176.870 -0.387 0.000 1.005 71 L CA 0.447 55.170 54.840 -0.194 0.000 0.818 71 L CB 1.604 43.497 42.059 -0.277 0.000 1.259 71 L HN 0.872 nan 8.230 nan 0.000 0.418 72 G N 0.389 108.968 108.800 -0.369 0.000 2.435 72 G HA2 0.275 4.232 3.960 -0.005 0.000 0.228 72 G HA3 0.275 4.232 3.960 -0.005 0.000 0.228 72 G C -1.579 173.220 174.900 -0.169 0.000 1.198 72 G CA -0.569 44.326 45.100 -0.342 0.000 0.948 72 G HN 0.423 nan 8.290 nan 0.000 0.487 73 H N -0.774 118.340 119.070 0.073 0.000 2.622 73 H HA 0.760 5.312 4.556 -0.006 0.000 0.363 73 H C -1.247 174.104 175.328 0.037 0.000 1.151 73 H CA -0.356 55.758 56.048 0.110 0.000 1.184 73 H CB 2.207 32.032 29.762 0.104 0.000 1.643 73 H HN 0.298 nan 8.280 nan 0.000 0.531 74 L N 2.937 124.264 121.223 0.172 0.000 2.482 74 L HA 0.137 4.474 4.340 -0.005 0.000 0.269 74 L C -0.276 176.645 176.870 0.084 0.000 0.967 74 L CA -0.227 54.652 54.840 0.065 0.000 0.851 74 L CB 1.340 43.381 42.059 -0.030 0.000 1.242 74 L HN 0.629 nan 8.230 nan 0.000 0.404 75 Q N 3.055 122.889 119.800 0.057 0.000 2.487 75 Q HA -0.200 4.138 4.340 -0.005 0.000 0.279 75 Q C 1.031 177.065 176.000 0.056 0.000 1.228 75 Q CA 1.110 56.942 55.803 0.048 0.000 0.873 75 Q CB -1.804 26.964 28.738 0.049 0.000 1.260 75 Q HN 1.246 nan 8.270 nan 0.000 0.471 76 G N -1.634 107.204 108.800 0.063 0.000 2.203 76 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.263 76 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.263 76 G C 0.130 175.110 174.900 0.133 0.000 1.012 76 G CA 0.388 45.505 45.100 0.029 0.000 0.749 76 G HN 0.417 nan 8.290 nan 0.000 0.512 77 V N 2.039 122.092 119.914 0.232 0.000 2.448 77 V HA 0.503 4.621 4.120 -0.005 0.000 0.295 77 V C -1.543 174.742 176.094 0.319 0.000 1.025 77 V CA -1.821 60.621 62.300 0.238 0.000 0.859 77 V CB 2.094 34.004 31.823 0.145 0.000 0.988 77 V HN 0.194 nan 8.190 nan 0.000 0.431 78 P HA 0.173 nan 4.420 nan 0.000 0.267 78 P C -0.833 176.497 177.300 0.050 0.000 1.205 78 P CA 0.295 63.348 63.100 -0.078 0.000 0.765 78 P CB 1.587 33.084 31.700 -0.339 0.000 0.828 79 V N 4.284 124.344 119.914 0.243 0.000 2.932 79 V HA 0.251 4.369 4.120 -0.005 0.000 0.307 79 V C -0.518 175.742 176.094 0.277 0.000 1.147 79 V CA -0.882 61.555 62.300 0.228 0.000 0.951 79 V CB 2.903 34.840 31.823 0.190 0.000 1.031 79 V HN 0.393 nan 8.190 nan 0.000 0.426 80 V N 5.625 125.665 119.914 0.210 0.000 2.350 80 V HA 0.583 4.700 4.120 -0.005 0.000 0.285 80 V C -0.461 175.720 176.094 0.145 0.000 1.014 80 V CA -0.201 62.220 62.300 0.202 0.000 0.831 80 V CB 1.123 33.087 31.823 0.235 0.000 1.000 80 V HN 1.037 nan 8.190 nan 0.000 0.433 81 C N 8.204 127.600 119.300 0.159 0.000 2.322 81 C HA 0.612 5.069 4.460 -0.005 0.000 0.324 81 C C 0.164 175.292 174.990 0.230 0.000 1.284 81 C CA -0.731 58.384 59.018 0.161 0.000 1.606 81 C CB 0.730 28.479 27.740 0.014 0.000 2.251 81 C HN 0.973 nan 8.230 nan 0.000 0.502 82 M N 5.974 125.771 119.600 0.328 0.000 2.151 82 M HA 0.254 4.731 4.480 -0.005 0.000 0.349 82 M C 0.002 176.464 176.300 0.269 0.000 1.284 82 M CA 0.197 55.758 55.300 0.436 0.000 1.173 82 M CB 0.329 33.280 32.600 0.586 0.000 1.469 82 M HN 0.590 nan 8.290 nan 0.000 0.439 83 K N 3.376 123.865 120.400 0.150 0.000 2.220 83 K HA 0.455 4.772 4.320 -0.005 0.000 0.283 83 K C 0.133 176.767 176.600 0.057 0.000 1.098 83 K CA -0.208 56.095 56.287 0.025 0.000 0.928 83 K CB 0.265 32.726 32.500 -0.065 0.000 1.214 83 K HN 0.928 nan 8.250 nan 0.000 0.442 84 G N 2.404 111.257 108.800 0.089 0.000 2.911 84 G HA2 -0.170 3.788 3.960 -0.005 0.000 0.686 84 G HA3 -0.170 3.788 3.960 -0.005 0.000 0.686 84 G C -0.691 174.483 174.900 0.457 0.000 1.136 84 G CA -1.009 44.220 45.100 0.215 0.000 0.764 84 G HN 0.661 nan 8.290 nan 0.000 0.626 85 R N 0.838 121.705 120.500 0.612 0.000 3.055 85 R HA 0.927 5.265 4.340 -0.005 0.000 0.231 85 R C 0.485 176.897 176.300 0.187 0.000 1.443 85 R CA -0.556 55.718 56.100 0.290 0.000 1.063 85 R CB 0.967 31.320 30.300 0.089 0.000 1.514 85 R HN 1.512 nan 8.270 nan 0.000 0.510 86 G N -0.366 108.393 108.800 -0.068 0.000 2.495 86 G HA2 0.581 4.538 3.960 -0.005 0.000 0.318 86 G HA3 0.581 4.538 3.960 -0.005 0.000 0.318 86 G C -1.519 173.226 174.900 -0.259 0.000 1.257 86 G CA -0.567 44.487 45.100 -0.077 0.000 0.962 86 G HN 0.523 nan 8.290 nan 0.000 0.483 87 H N 0.587 119.452 119.070 -0.342 0.000 2.737 87 H HA 0.431 4.984 4.556 -0.005 0.000 0.358 87 H C 0.443 175.543 175.328 -0.380 0.000 1.187 87 H CA -0.959 54.811 56.048 -0.464 0.000 1.221 87 H CB 1.635 30.724 29.762 -1.121 0.000 1.799 87 H HN 0.372 nan 8.280 nan 0.000 0.568 88 F N 1.554 121.373 119.950 -0.218 0.000 2.084 88 F HA -0.210 4.314 4.527 -0.005 0.000 0.296 88 F C 1.914 177.636 175.800 -0.129 0.000 1.111 88 F CA 1.253 59.172 58.000 -0.134 0.000 1.224 88 F CB -0.519 38.448 39.000 -0.055 0.000 0.991 88 F HN 0.678 nan 8.300 nan 0.000 0.471 89 Y N 0.382 120.652 120.300 -0.050 0.000 2.639 89 Y HA -0.101 4.446 4.550 -0.005 0.000 0.289 89 Y C 1.650 177.397 175.900 -0.255 0.000 1.155 89 Y CA 0.919 58.889 58.100 -0.216 0.000 1.379 89 Y CB -2.086 36.316 38.460 -0.096 0.000 0.967 89 Y HN 0.324 nan 8.280 nan 0.000 0.569 90 E N 0.487 120.523 120.200 -0.274 0.000 2.427 90 E HA 0.107 4.454 4.350 -0.005 0.000 0.196 90 E C 1.589 178.082 176.600 -0.178 0.000 1.028 90 E CA 0.502 56.810 56.400 -0.153 0.000 0.864 90 E CB -0.272 29.317 29.700 -0.184 0.000 0.813 90 E HN 0.728 nan 8.360 nan 0.000 0.514 91 G N 1.603 110.215 108.800 -0.313 0.000 2.142 91 G HA2 -0.296 3.661 3.960 -0.005 0.000 0.225 91 G HA3 -0.296 3.661 3.960 -0.005 0.000 0.225 91 G C 0.578 175.345 174.900 -0.221 0.000 1.015 91 G CA 0.109 45.030 45.100 -0.298 0.000 0.716 91 G HN 0.204 nan 8.290 nan 0.000 0.508 92 R N -0.125 120.247 120.500 -0.214 0.000 2.543 92 R HA 0.465 4.802 4.340 -0.005 0.000 0.323 92 R C 1.229 177.478 176.300 -0.086 0.000 1.002 92 R CA 0.468 56.493 56.100 -0.125 0.000 1.106 92 R CB 0.655 30.895 30.300 -0.100 0.000 1.280 92 R HN 1.544 nan 8.270 nan 0.000 0.549 93 G N 0.894 109.638 108.800 -0.093 0.000 2.746 93 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.685 93 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.685 93 G C 0.469 175.464 174.900 0.159 0.000 1.350 93 G CA -0.690 44.453 45.100 0.072 0.000 0.837 93 G HN -0.029 nan 8.290 nan 0.000 0.564 94 M N 1.041 120.765 119.600 0.205 0.000 2.629 94 M HA -0.040 4.438 4.480 -0.005 0.000 0.257 94 M C 2.524 178.832 176.300 0.014 0.000 1.071 94 M CA 2.172 57.541 55.300 0.116 0.000 1.077 94 M CB -1.521 31.102 32.600 0.039 0.000 1.423 94 M HN 0.988 nan 8.290 nan 0.000 0.508 95 T N -2.784 111.764 114.554 -0.010 0.000 3.129 95 T HA 0.119 4.467 4.350 -0.005 0.000 0.251 95 T C 1.664 176.301 174.700 -0.105 0.000 1.117 95 T CA -0.093 61.967 62.100 -0.067 0.000 1.034 95 T CB -0.525 68.304 68.868 -0.065 0.000 0.968 95 T HN 0.366 nan 8.240 nan 0.000 0.526 96 I N 0.252 120.768 120.570 -0.090 0.000 2.315 96 I HA -0.155 4.013 4.170 -0.005 0.000 0.251 96 I C 1.730 177.729 176.117 -0.197 0.000 1.125 96 I CA 1.397 62.619 61.300 -0.130 0.000 1.392 96 I CB -0.013 37.919 38.000 -0.113 0.000 1.065 96 I HN 0.232 nan 8.210 nan 0.000 0.424 97 M N -0.749 118.728 119.600 -0.204 0.000 2.465 97 M HA 0.015 4.492 4.480 -0.005 0.000 0.249 97 M C 2.012 178.110 176.300 -0.335 0.000 1.130 97 M CA 0.607 55.740 55.300 -0.277 0.000 1.067 97 M CB -0.685 31.785 32.600 -0.216 0.000 1.394 97 M HN 0.161 nan 8.290 nan 0.000 0.483 98 T N 1.357 115.744 114.554 -0.278 0.000 2.570 98 T HA -0.197 4.151 4.350 -0.005 0.000 0.266 98 T C 1.354 175.803 174.700 -0.417 0.000 1.071 98 T CA 1.941 63.858 62.100 -0.306 0.000 1.172 98 T CB -0.345 68.374 68.868 -0.248 0.000 0.864 98 T HN 0.309 nan 8.240 nan 0.000 0.421 99 D N 1.138 121.293 120.400 -0.409 0.000 2.158 99 D HA -0.104 4.533 4.640 -0.005 0.000 0.197 99 D C 2.313 178.256 176.300 -0.595 0.000 0.995 99 D CA 1.322 55.053 54.000 -0.448 0.000 0.846 99 D CB -0.448 40.159 40.800 -0.322 0.000 0.941 99 D HN 0.437 nan 8.370 nan 0.000 0.456 100 A N 0.788 123.122 122.820 -0.810 0.000 1.845 100 A HA -0.183 4.134 4.320 -0.005 0.000 0.215 100 A C 2.251 179.217 177.584 -1.029 0.000 1.195 100 A CA 1.106 52.390 52.037 -1.256 0.000 0.616 100 A CB -0.734 17.476 19.000 -1.317 0.000 0.832 100 A HN 0.110 nan 8.150 nan 0.000 0.443 101 I N -0.023 120.128 120.570 -0.698 0.000 2.208 101 I HA -0.232 3.935 4.170 -0.005 0.000 0.245 101 I C 2.558 178.474 176.117 -0.335 0.000 1.097 101 I CA 1.466 62.511 61.300 -0.426 0.000 1.363 101 I CB -0.513 37.366 38.000 -0.202 0.000 1.051 101 I HN 0.260 nan 8.210 nan 0.000 0.413 102 R N -0.731 119.506 120.500 -0.437 0.000 2.159 102 R HA -0.149 4.188 4.340 -0.005 0.000 0.237 102 R C 2.164 178.321 176.300 -0.238 0.000 1.131 102 R CA 1.748 57.559 56.100 -0.482 0.000 0.982 102 R CB -0.676 29.017 30.300 -1.012 0.000 0.868 102 R HN 0.375 nan 8.270 nan 0.000 0.453 103 T N 0.756 115.157 114.554 -0.256 0.000 2.737 103 T HA -0.085 4.263 4.350 -0.005 0.000 0.265 103 T C 1.330 176.096 174.700 0.109 0.000 1.038 103 T CA 1.114 63.191 62.100 -0.037 0.000 1.144 103 T CB -0.199 68.696 68.868 0.045 0.000 0.866 103 T HN 0.038 nan 8.240 nan 0.000 0.434 104 F N 1.999 121.981 119.950 0.054 0.000 2.063 104 F HA -0.094 4.430 4.527 -0.005 0.000 0.298 104 F C 2.369 178.194 175.800 0.043 0.000 1.109 104 F CA 0.994 59.030 58.000 0.061 0.000 1.212 104 F CB -1.133 37.881 39.000 0.024 0.000 0.973 104 F HN 0.055 nan 8.300 nan 0.000 0.480 105 K N 0.881 121.410 120.400 0.216 0.000 2.020 105 K HA -0.175 4.142 4.320 -0.005 0.000 0.212 105 K C 2.064 178.746 176.600 0.137 0.000 1.050 105 K CA 1.551 57.921 56.287 0.139 0.000 0.929 105 K CB -0.872 31.689 32.500 0.102 0.000 0.714 105 K HN 0.290 nan 8.250 nan 0.000 0.443 106 L N 0.141 121.460 121.223 0.161 0.000 2.046 106 L HA -0.152 4.185 4.340 -0.005 0.000 0.208 106 L C 2.370 179.313 176.870 0.122 0.000 1.077 106 L CA 1.050 55.976 54.840 0.144 0.000 0.747 106 L CB -0.452 41.709 42.059 0.170 0.000 0.896 106 L HN 0.189 nan 8.230 nan 0.000 0.432 107 L N -0.213 121.103 121.223 0.155 0.000 2.263 107 L HA -0.189 4.148 4.340 -0.005 0.000 0.216 107 L C 1.608 178.526 176.870 0.081 0.000 1.111 107 L CA 1.218 56.144 54.840 0.144 0.000 0.773 107 L CB -0.576 41.612 42.059 0.214 0.000 0.906 107 L HN 0.614 nan 8.230 nan 0.000 0.439 108 G N -2.321 106.523 108.800 0.074 0.000 2.184 108 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.206 108 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.206 108 G C 0.325 175.237 174.900 0.020 0.000 0.995 108 G CA -0.169 44.950 45.100 0.032 0.000 0.651 108 G HN 0.233 nan 8.290 nan 0.000 0.511 109 C N 1.703 121.027 119.300 0.039 0.000 2.641 109 C HA 0.372 4.830 4.460 -0.005 0.000 0.412 109 C C 1.859 176.859 174.990 0.017 0.000 1.312 109 C CA 1.067 60.091 59.018 0.010 0.000 1.838 109 C CB 0.421 28.163 27.740 0.002 0.000 2.682 109 C HN 0.725 nan 8.230 nan 0.000 0.627 110 E N 0.825 121.030 120.200 0.009 0.000 2.489 110 E HA 0.355 4.702 4.350 -0.005 0.000 0.204 110 E C -0.217 176.416 176.600 0.055 0.000 1.006 110 E CA -0.053 56.372 56.400 0.041 0.000 0.936 110 E CB 0.147 29.883 29.700 0.061 0.000 1.002 110 E HN 0.594 nan 8.360 nan 0.000 0.488 111 L N -1.309 119.907 121.223 -0.011 0.000 2.612 111 L HA 0.512 4.849 4.340 -0.005 0.000 0.256 111 L C -2.129 174.649 176.870 -0.153 0.000 0.949 111 L CA -1.260 53.548 54.840 -0.053 0.000 0.867 111 L CB 1.879 43.873 42.059 -0.109 0.000 1.417 111 L HN -0.023 nan 8.230 nan 0.000 0.414 112 L N 2.792 123.919 121.223 -0.160 0.000 2.287 112 L HA 0.596 4.933 4.340 -0.005 0.000 0.287 112 L C -1.471 175.245 176.870 -0.256 0.000 1.022 112 L CA -0.103 54.614 54.840 -0.205 0.000 0.814 112 L CB 1.146 43.150 42.059 -0.092 0.000 1.217 112 L HN 0.698 nan 8.230 nan 0.000 0.420 113 F N 6.232 125.866 119.950 -0.527 0.000 2.303 113 F HA 0.343 4.868 4.527 -0.003 0.000 0.368 113 F C -0.040 175.596 175.800 -0.273 0.000 1.105 113 F CA -0.619 57.069 58.000 -0.519 0.000 1.153 113 F CB 0.519 38.917 39.000 -1.002 0.000 1.362 113 F HN 0.642 nan 8.300 nan 0.000 0.511 114 C N 6.342 125.655 119.300 0.022 0.000 2.325 114 C HA 0.642 5.099 4.460 -0.005 0.000 0.347 114 C C 0.443 175.565 174.990 0.219 0.000 1.263 114 C CA -0.062 59.019 59.018 0.105 0.000 1.806 114 C CB -0.818 26.928 27.740 0.010 0.000 2.405 114 C HN 0.901 nan 8.230 nan 0.000 0.537 115 T N 4.106 118.815 114.554 0.258 0.000 2.940 115 T HA 0.784 5.131 4.350 -0.005 0.000 0.288 115 T C -0.835 173.982 174.700 0.194 0.000 1.033 115 T CA -0.594 61.690 62.100 0.306 0.000 1.033 115 T CB 1.618 70.592 68.868 0.177 0.000 1.079 115 T HN 1.008 nan 8.240 nan 0.000 0.496 116 N N -0.272 118.574 118.700 0.242 0.000 3.049 116 N HA 0.356 5.093 4.740 -0.005 0.000 0.244 116 N C -1.616 174.058 175.510 0.274 0.000 1.203 116 N CA -0.816 52.365 53.050 0.218 0.000 0.945 116 N CB 1.366 39.948 38.487 0.159 0.000 1.616 116 N HN 1.021 nan 8.380 nan 0.000 0.505 117 A N 0.549 123.539 122.820 0.283 0.000 2.331 117 A HA 0.845 5.162 4.320 -0.005 0.000 0.283 117 A C 0.072 177.839 177.584 0.304 0.000 1.142 117 A CA 0.266 52.470 52.037 0.278 0.000 0.812 117 A CB 0.231 19.393 19.000 0.270 0.000 1.074 117 A HN 1.172 nan 8.150 nan 0.000 0.497 118 A N 1.492 124.471 122.820 0.266 0.000 2.524 118 A HA 0.925 5.242 4.320 -0.005 0.000 0.289 118 A C 0.091 177.780 177.584 0.175 0.000 1.248 118 A CA -0.187 52.011 52.037 0.269 0.000 0.712 118 A CB 0.900 20.101 19.000 0.335 0.000 1.312 118 A HN 1.847 nan 8.150 nan 0.000 0.441 119 G N -0.456 108.421 108.800 0.129 0.000 2.432 119 G HA2 0.533 4.490 3.960 -0.005 0.000 0.331 119 G HA3 0.533 4.490 3.960 -0.005 0.000 0.331 119 G C -0.387 174.532 174.900 0.031 0.000 1.170 119 G CA 0.174 45.311 45.100 0.061 0.000 0.943 119 G HN 1.026 nan 8.290 nan 0.000 0.483 120 S N 0.091 115.798 115.700 0.012 0.000 2.554 120 S HA 0.399 4.867 4.470 -0.005 0.000 0.278 120 S C 0.877 175.465 174.600 -0.020 0.000 1.242 120 S CA -0.759 57.442 58.200 0.002 0.000 1.051 120 S CB 0.824 64.027 63.200 0.004 0.000 0.986 120 S HN 0.408 nan 8.310 nan 0.000 0.502 121 L N 3.812 125.019 121.223 -0.026 0.000 2.693 121 L HA 0.363 4.701 4.340 -0.005 0.000 0.235 121 L C 0.464 177.319 176.870 -0.026 0.000 1.127 121 L CA 0.015 54.833 54.840 -0.036 0.000 0.914 121 L CB 0.089 42.119 42.059 -0.049 0.000 1.193 121 L HN 0.470 nan 8.230 nan 0.000 0.502 122 R N 0.084 120.573 120.500 -0.017 0.000 2.393 122 R HA 0.296 4.633 4.340 -0.005 0.000 0.315 122 R C -2.017 174.277 176.300 -0.011 0.000 0.952 122 R CA -1.759 54.333 56.100 -0.013 0.000 0.842 122 R CB 1.484 31.779 30.300 -0.008 0.000 1.163 122 R HN -0.254 nan 8.270 nan 0.000 0.450 123 P HA -0.209 nan 4.420 nan 0.000 0.220 123 P C 0.390 177.686 177.300 -0.006 0.000 1.148 123 P CA 1.212 64.306 63.100 -0.010 0.000 0.803 123 P CB 0.309 32.002 31.700 -0.011 0.000 0.782 124 E N -0.872 119.326 120.200 -0.004 0.000 2.085 124 E HA -0.087 4.260 4.350 -0.005 0.000 0.194 124 E C 0.289 176.890 176.600 0.002 0.000 0.994 124 E CA 0.756 57.155 56.400 -0.000 0.000 0.801 124 E CB -0.671 29.029 29.700 0.001 0.000 0.743 124 E HN 0.035 nan 8.360 nan 0.000 0.453 125 V N 1.609 121.524 119.914 0.002 0.000 2.383 125 V HA 0.453 4.570 4.120 -0.005 0.000 0.275 125 V C 0.502 176.597 176.094 0.002 0.000 1.036 125 V CA -0.185 62.118 62.300 0.005 0.000 0.889 125 V CB 1.148 32.976 31.823 0.008 0.000 0.985 125 V HN 0.302 nan 8.190 nan 0.000 0.459 126 G N 2.989 111.790 108.800 0.002 0.000 2.887 126 G HA2 0.690 4.647 3.960 -0.005 0.000 0.277 126 G HA3 0.690 4.647 3.960 -0.005 0.000 0.277 126 G C -0.092 174.808 174.900 0.001 0.000 1.346 126 G CA -0.417 44.682 45.100 -0.001 0.000 1.058 126 G HN 1.007 nan 8.290 nan 0.000 0.535 127 A N -1.556 121.264 122.820 -0.001 0.000 2.567 127 A HA 0.484 4.802 4.320 -0.005 0.000 0.240 127 A C 1.554 179.137 177.584 -0.001 0.000 1.053 127 A CA 1.554 53.592 52.037 0.003 0.000 0.755 127 A CB -0.532 18.467 19.000 -0.002 0.000 0.978 127 A HN 2.597 nan 8.150 nan 0.000 0.507 128 G N 1.666 110.467 108.800 0.002 0.000 2.194 128 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.236 128 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.236 128 G C 0.499 175.375 174.900 -0.040 0.000 0.987 128 G CA 0.337 45.429 45.100 -0.014 0.000 0.635 128 G HN 1.199 nan 8.290 nan 0.000 0.520 129 S N 0.209 115.892 115.700 -0.028 0.000 2.617 129 S HA 0.738 5.206 4.470 -0.005 0.000 0.269 129 S C 0.314 174.873 174.600 -0.070 0.000 1.292 129 S CA -0.290 57.885 58.200 -0.042 0.000 1.010 129 S CB 1.363 64.558 63.200 -0.009 0.000 0.944 129 S HN 0.423 nan 8.310 nan 0.000 0.536 130 L N 1.866 123.027 121.223 -0.103 0.000 2.334 130 L HA 0.677 5.014 4.340 -0.005 0.000 0.276 130 L C -1.070 175.763 176.870 -0.062 0.000 1.014 130 L CA -0.827 53.916 54.840 -0.161 0.000 0.815 130 L CB 1.683 43.554 42.059 -0.313 0.000 1.268 130 L HN 0.306 nan 8.230 nan 0.000 0.428 131 V N 1.778 121.661 119.914 -0.053 0.000 2.577 131 V HA 0.506 4.623 4.120 -0.005 0.000 0.303 131 V C 0.026 176.110 176.094 -0.017 0.000 1.042 131 V CA -0.672 61.623 62.300 -0.009 0.000 0.872 131 V CB 1.850 33.687 31.823 0.024 0.000 0.998 131 V HN 0.842 nan 8.190 nan 0.000 0.423 132 A N 6.303 129.112 122.820 -0.019 0.000 2.279 132 A HA 0.699 5.016 4.320 -0.005 0.000 0.306 132 A C -0.160 177.393 177.584 -0.052 0.000 1.300 132 A CA -0.343 51.671 52.037 -0.038 0.000 0.925 132 A CB -0.134 18.847 19.000 -0.032 0.000 1.152 132 A HN 0.847 nan 8.150 nan 0.000 0.544 133 L N 2.750 123.924 121.223 -0.082 0.000 2.453 133 L HA 0.160 4.497 4.340 -0.005 0.000 0.272 133 L C 1.414 178.087 176.870 -0.327 0.000 1.182 133 L CA 0.009 54.725 54.840 -0.206 0.000 0.858 133 L CB 0.535 42.417 42.059 -0.295 0.000 1.120 133 L HN 0.934 nan 8.230 nan 0.000 0.474 134 K N -0.441 119.766 120.400 -0.322 0.000 2.374 134 K HA 0.354 4.671 4.320 -0.005 0.000 0.202 134 K C -0.309 176.147 176.600 -0.241 0.000 1.040 134 K CA -0.309 55.857 56.287 -0.201 0.000 1.085 134 K CB 0.775 33.232 32.500 -0.072 0.000 0.873 134 K HN 0.547 nan 8.250 nan 0.000 0.539 135 D N 0.117 120.201 120.400 -0.526 0.000 2.913 135 D HA 0.095 4.732 4.640 -0.005 0.000 0.293 135 D C -1.761 174.414 176.300 -0.208 0.000 1.238 135 D CA -0.509 53.334 54.000 -0.262 0.000 0.738 135 D CB 0.954 41.708 40.800 -0.078 0.000 1.254 135 D HN 0.298 nan 8.370 nan 0.000 0.429 136 H N -0.845 118.267 119.070 0.071 0.000 3.008 136 H HA 0.657 5.210 4.556 -0.004 0.000 0.354 136 H C -0.992 174.415 175.328 0.132 0.000 1.252 136 H CA -0.940 55.199 56.048 0.152 0.000 1.117 136 H CB 1.248 31.206 29.762 0.326 0.000 1.857 136 H HN 0.276 nan 8.280 nan 0.000 0.547 137 I N 2.662 123.458 120.570 0.377 0.000 2.420 137 I HA 0.083 4.251 4.170 -0.005 0.000 0.282 137 I C -0.274 175.992 176.117 0.248 0.000 1.019 137 I CA -0.671 60.777 61.300 0.246 0.000 1.130 137 I CB 1.285 39.344 38.000 0.097 0.000 1.262 137 I HN 0.479 nan 8.210 nan 0.000 0.454 138 N N 3.753 122.616 118.700 0.271 0.000 2.497 138 N HA 0.176 4.913 4.740 -0.005 0.000 0.268 138 N C 0.356 175.897 175.510 0.052 0.000 1.171 138 N CA 0.587 53.711 53.050 0.124 0.000 0.948 138 N CB 1.109 39.651 38.487 0.092 0.000 1.069 138 N HN 0.502 nan 8.380 nan 0.000 0.460 139 T N 2.309 116.871 114.554 0.015 0.000 2.975 139 T HA 0.220 4.567 4.350 -0.005 0.000 0.261 139 T C 0.501 175.145 174.700 -0.093 0.000 0.984 139 T CA -0.160 61.938 62.100 -0.004 0.000 0.911 139 T CB 0.041 68.944 68.868 0.060 0.000 1.127 139 T HN 0.470 nan 8.240 nan 0.000 0.514 140 M N 3.365 122.864 119.600 -0.170 0.000 2.245 140 M HA 0.225 4.702 4.480 -0.005 0.000 0.330 140 M C -2.180 173.916 176.300 -0.339 0.000 1.098 140 M CA -1.530 53.535 55.300 -0.392 0.000 1.172 140 M CB -0.023 32.245 32.600 -0.554 0.000 1.467 140 M HN -0.139 nan 8.290 nan 0.000 0.454 141 P HA 0.213 nan 4.420 nan 0.000 0.276 141 P C 0.212 177.420 177.300 -0.154 0.000 1.253 141 P CA 0.483 63.468 63.100 -0.191 0.000 0.766 141 P CB 0.481 32.123 31.700 -0.096 0.000 0.845 142 G N 3.035 111.785 108.800 -0.083 0.000 2.725 142 G HA2 -0.017 3.940 3.960 -0.005 0.000 0.220 142 G HA3 -0.017 3.940 3.960 -0.005 0.000 0.220 142 G C -0.496 174.373 174.900 -0.052 0.000 1.357 142 G CA -0.104 44.968 45.100 -0.045 0.000 0.866 142 G HN 0.899 nan 8.290 nan 0.000 0.548 143 T N -3.009 111.533 114.554 -0.021 0.000 2.883 143 T HA 0.751 5.099 4.350 -0.005 0.000 0.296 143 T C -1.851 172.848 174.700 -0.000 0.000 1.117 143 T CA -0.589 61.506 62.100 -0.008 0.000 1.006 143 T CB 2.435 71.312 68.868 0.016 0.000 1.191 143 T HN 0.362 nan 8.240 nan 0.000 0.508 144 P HA 0.037 nan 4.420 nan 0.000 0.216 144 P C 1.117 178.386 177.300 -0.051 0.000 1.150 144 P CA 0.929 64.015 63.100 -0.023 0.000 0.837 144 P CB -0.049 31.633 31.700 -0.031 0.000 0.786 145 M N -1.836 117.743 119.600 -0.036 0.000 2.561 145 M HA 0.036 4.513 4.480 -0.005 0.000 0.238 145 M C -0.008 176.253 176.300 -0.065 0.000 1.131 145 M CA -0.193 55.033 55.300 -0.124 0.000 1.046 145 M CB -0.700 31.791 32.600 -0.181 0.000 1.532 145 M HN -0.359 nan 8.290 nan 0.000 0.497 146 V N 1.405 121.308 119.914 -0.018 0.000 2.509 146 V HA 0.415 4.533 4.120 -0.005 0.000 0.297 146 V C 1.024 177.113 176.094 -0.010 0.000 1.014 146 V CA 0.765 63.062 62.300 -0.005 0.000 1.127 146 V CB -0.986 30.842 31.823 0.008 0.000 0.925 146 V HN 0.689 nan 8.190 nan 0.000 0.480 147 G N 3.932 112.729 108.800 -0.006 0.000 2.334 147 G HA2 -0.020 3.937 3.960 -0.005 0.000 0.315 147 G HA3 -0.020 3.937 3.960 -0.005 0.000 0.315 147 G C -0.962 173.948 174.900 0.016 0.000 1.284 147 G CA -1.078 44.029 45.100 0.011 0.000 0.985 147 G HN 0.640 nan 8.290 nan 0.000 0.504 148 L N 0.755 122.020 121.223 0.071 0.000 2.485 148 L HA 0.221 4.558 4.340 -0.005 0.000 0.275 148 L C 0.929 177.841 176.870 0.071 0.000 1.207 148 L CA -0.320 54.594 54.840 0.123 0.000 0.855 148 L CB 0.514 42.740 42.059 0.279 0.000 1.114 148 L HN 0.660 nan 8.230 nan 0.000 0.485 149 N N 1.098 119.785 118.700 -0.022 0.000 2.518 149 N HA 0.026 4.764 4.740 -0.005 0.000 0.283 149 N C -0.598 174.708 175.510 -0.341 0.000 1.119 149 N CA -0.394 52.571 53.050 -0.142 0.000 0.983 149 N CB 0.862 39.273 38.487 -0.125 0.000 1.139 149 N HN 0.419 nan 8.380 nan 0.000 0.465 150 D N 2.346 122.514 120.400 -0.388 0.000 2.494 150 D HA 0.085 4.722 4.640 -0.005 0.000 0.217 150 D C 0.037 176.133 176.300 -0.340 0.000 1.153 150 D CA -0.229 53.374 54.000 -0.662 0.000 0.954 150 D CB 0.095 40.666 40.800 -0.381 0.000 1.034 150 D HN 0.535 nan 8.370 nan 0.000 0.518 151 D N 2.348 122.543 120.400 -0.341 0.000 2.276 151 D HA -0.241 4.396 4.640 -0.005 0.000 0.200 151 D C 1.668 177.819 176.300 -0.249 0.000 1.004 151 D CA 0.915 54.785 54.000 -0.216 0.000 0.898 151 D CB 0.243 40.945 40.800 -0.162 0.000 0.906 151 D HN 0.514 nan 8.370 nan 0.000 0.457 152 R N -0.660 119.632 120.500 -0.347 0.000 2.105 152 R HA -0.113 4.224 4.340 -0.005 0.000 0.239 152 R C 2.039 177.967 176.300 -0.621 0.000 1.135 152 R CA 1.060 56.855 56.100 -0.508 0.000 0.967 152 R CB -0.178 29.695 30.300 -0.711 0.000 0.861 152 R HN 0.252 nan 8.270 nan 0.000 0.442 153 F N -1.267 118.538 119.950 -0.240 0.000 2.500 153 F HA 0.315 4.839 4.527 -0.005 0.000 0.285 153 F C 1.329 176.847 175.800 -0.470 0.000 1.088 153 F CA 0.456 58.288 58.000 -0.280 0.000 1.432 153 F CB 0.406 39.270 39.000 -0.227 0.000 1.131 153 F HN 0.024 nan 8.300 nan 0.000 0.582 154 G N -0.819 107.740 108.800 -0.402 0.000 2.682 154 G HA2 0.466 4.423 3.960 -0.005 0.000 0.303 154 G HA3 0.466 4.423 3.960 -0.005 0.000 0.303 154 G C -1.436 173.320 174.900 -0.240 0.000 1.341 154 G CA -0.728 43.943 45.100 -0.715 0.000 0.784 154 G HN -0.065 nan 8.290 nan 0.000 0.497 155 E N -0.813 119.310 120.200 -0.128 0.000 2.254 155 E HA 0.361 4.708 4.350 -0.005 0.000 0.261 155 E C 1.159 177.820 176.600 0.102 0.000 1.051 155 E CA -0.842 55.571 56.400 0.022 0.000 0.902 155 E CB 2.102 31.836 29.700 0.057 0.000 1.168 155 E HN 0.438 nan 8.360 nan 0.000 0.423 156 R N 0.740 121.204 120.500 -0.060 0.000 2.083 156 R HA -0.085 4.252 4.340 -0.005 0.000 0.237 156 R C -0.200 175.904 176.300 -0.327 0.000 1.137 156 R CA 1.680 57.587 56.100 -0.322 0.000 0.951 156 R CB -0.089 29.835 30.300 -0.627 0.000 0.851 156 R HN 0.326 nan 8.270 nan 0.000 0.434 157 F N 0.155 120.246 119.950 0.234 0.000 2.495 157 F HA 0.424 4.948 4.527 -0.004 0.000 0.327 157 F C -0.638 175.385 175.800 0.371 0.000 1.103 157 F CA -1.315 56.830 58.000 0.241 0.000 0.949 157 F CB 1.695 40.751 39.000 0.093 0.000 1.142 157 F HN -0.007 nan 8.300 nan 0.000 0.457 158 F N -0.741 119.355 119.950 0.245 0.000 2.619 158 F HA 0.677 5.201 4.527 -0.004 0.000 0.308 158 F C -0.534 175.332 175.800 0.109 0.000 1.097 158 F CA -1.247 56.845 58.000 0.153 0.000 0.953 158 F CB 1.412 40.501 39.000 0.148 0.000 1.287 158 F HN 0.360 nan 8.300 nan 0.000 0.446 159 S N 2.166 117.950 115.700 0.140 0.000 2.545 159 S HA 0.445 4.913 4.470 -0.005 0.000 0.275 159 S C 0.239 174.860 174.600 0.034 0.000 1.299 159 S CA -0.687 57.526 58.200 0.021 0.000 1.048 159 S CB 0.736 63.959 63.200 0.039 0.000 0.938 159 S HN 0.793 nan 8.310 nan 0.000 0.496 160 L N 3.479 124.679 121.223 -0.039 0.000 2.700 160 L HA 0.327 4.664 4.340 -0.005 0.000 0.234 160 L C 1.054 177.921 176.870 -0.005 0.000 1.156 160 L CA -0.352 54.480 54.840 -0.013 0.000 0.946 160 L CB -0.437 41.583 42.059 -0.065 0.000 1.216 160 L HN 0.724 nan 8.230 nan 0.000 0.493 161 A N 0.439 123.260 122.820 0.002 0.000 2.520 161 A HA 0.066 4.384 4.320 -0.005 0.000 0.245 161 A C 1.008 178.605 177.584 0.022 0.000 1.072 161 A CA 0.233 52.275 52.037 0.007 0.000 0.761 161 A CB -0.129 18.874 19.000 0.004 0.000 1.004 161 A HN 0.574 nan 8.150 nan 0.000 0.499 162 N N 0.213 118.932 118.700 0.033 0.000 2.735 162 N HA -0.233 4.504 4.740 -0.005 0.000 0.248 162 N C 0.896 176.428 175.510 0.036 0.000 1.083 162 N CA 1.620 54.696 53.050 0.044 0.000 0.703 162 N CB -1.215 37.287 38.487 0.025 0.000 1.005 162 N HN 1.016 nan 8.380 nan 0.000 0.550 163 A N -0.716 122.120 122.820 0.028 0.000 1.883 163 A HA -0.104 4.213 4.320 -0.005 0.000 0.217 163 A C 0.581 178.020 177.584 -0.242 0.000 1.186 163 A CA 1.464 53.438 52.037 -0.105 0.000 0.624 163 A CB -0.404 18.502 19.000 -0.157 0.000 0.822 163 A HN 0.447 nan 8.150 nan 0.000 0.444 164 Y N 1.106 121.418 120.300 0.019 0.000 2.691 164 Y HA 0.344 4.892 4.550 -0.005 0.000 0.338 164 Y C 0.061 175.971 175.900 0.016 0.000 1.148 164 Y CA -1.660 56.444 58.100 0.006 0.000 1.430 164 Y CB -0.587 37.871 38.460 -0.004 0.000 1.303 164 Y HN 0.258 nan 8.280 nan 0.000 0.499 165 D N 2.028 122.484 120.400 0.093 0.000 3.264 165 D HA -0.132 4.505 4.640 -0.005 0.000 0.213 165 D C 1.136 177.494 176.300 0.097 0.000 1.112 165 D CA 0.779 54.836 54.000 0.094 0.000 0.777 165 D CB 0.860 41.757 40.800 0.160 0.000 1.156 165 D HN 0.663 nan 8.370 nan 0.000 0.556 166 A N 4.108 126.960 122.820 0.055 0.000 1.969 166 A HA -0.161 4.157 4.320 -0.005 0.000 0.218 166 A C 1.981 179.586 177.584 0.035 0.000 1.169 166 A CA 1.520 53.585 52.037 0.046 0.000 0.635 166 A CB -0.322 18.694 19.000 0.027 0.000 0.810 166 A HN 0.771 nan 8.150 nan 0.000 0.445 167 E N -1.233 118.961 120.200 -0.010 0.000 2.046 167 E HA -0.175 4.172 4.350 -0.005 0.000 0.190 167 E C 1.706 178.332 176.600 0.043 0.000 0.982 167 E CA 1.025 57.400 56.400 -0.043 0.000 0.800 167 E CB -0.268 29.333 29.700 -0.164 0.000 0.756 167 E HN 0.773 nan 8.360 nan 0.000 0.449 168 Y N 0.289 120.646 120.300 0.094 0.000 2.274 168 Y HA -0.130 4.418 4.550 -0.004 0.000 0.290 168 Y C 2.601 178.573 175.900 0.120 0.000 1.145 168 Y CA 0.741 58.947 58.100 0.176 0.000 1.203 168 Y CB 0.110 38.661 38.460 0.152 0.000 0.984 168 Y HN -0.003 nan 8.280 nan 0.000 0.533 169 R N -0.208 120.409 120.500 0.195 0.000 2.096 169 R HA -0.178 4.159 4.340 -0.005 0.000 0.235 169 R C 2.464 178.825 176.300 0.102 0.000 1.127 169 R CA 0.978 57.135 56.100 0.095 0.000 0.968 169 R CB -0.417 29.920 30.300 0.063 0.000 0.861 169 R HN 0.303 nan 8.270 nan 0.000 0.440 170 A N 0.745 123.632 122.820 0.110 0.000 1.933 170 A HA -0.141 4.176 4.320 -0.005 0.000 0.218 170 A C 1.991 179.648 177.584 0.122 0.000 1.175 170 A CA 1.085 53.175 52.037 0.088 0.000 0.628 170 A CB -0.285 18.753 19.000 0.063 0.000 0.814 170 A HN 0.129 nan 8.150 nan 0.000 0.444 171 L N -1.110 120.236 121.223 0.206 0.000 2.093 171 L HA -0.075 4.262 4.340 -0.005 0.000 0.208 171 L C 2.272 179.307 176.870 0.275 0.000 1.085 171 L CA 0.996 55.989 54.840 0.256 0.000 0.755 171 L CB -0.596 41.700 42.059 0.394 0.000 0.904 171 L HN 0.286 nan 8.230 nan 0.000 0.435 172 L N -1.003 120.376 121.223 0.260 0.000 2.042 172 L HA -0.217 4.120 4.340 -0.005 0.000 0.210 172 L C 2.587 179.516 176.870 0.099 0.000 1.076 172 L CA 1.604 56.550 54.840 0.177 0.000 0.749 172 L CB -0.842 41.244 42.059 0.044 0.000 0.893 172 L HN 0.329 nan 8.230 nan 0.000 0.432 173 Q N -0.351 119.490 119.800 0.068 0.000 2.050 173 Q HA -0.218 4.120 4.340 -0.005 0.000 0.202 173 Q C 2.260 178.257 176.000 -0.005 0.000 0.980 173 Q CA 1.465 57.279 55.803 0.018 0.000 0.840 173 Q CB -0.293 28.457 28.738 0.021 0.000 0.898 173 Q HN 0.511 nan 8.270 nan 0.000 0.424 174 K N 0.048 120.465 120.400 0.029 0.000 1.991 174 K HA -0.127 4.191 4.320 -0.005 0.000 0.212 174 K C 2.213 178.807 176.600 -0.011 0.000 1.049 174 K CA 1.594 57.889 56.287 0.013 0.000 0.932 174 K CB -0.383 32.141 32.500 0.041 0.000 0.717 174 K HN 0.003 nan 8.250 nan 0.000 0.441 175 V N 1.502 121.438 119.914 0.036 0.000 2.370 175 V HA -0.330 3.788 4.120 -0.005 0.000 0.252 175 V C 2.380 178.392 176.094 -0.137 0.000 1.068 175 V CA 2.169 64.484 62.300 0.024 0.000 1.061 175 V CB -0.859 31.054 31.823 0.150 0.000 0.656 175 V HN 0.427 nan 8.190 nan 0.000 0.455 176 A N -0.611 122.069 122.820 -0.234 0.000 1.898 176 A HA -0.199 4.119 4.320 -0.005 0.000 0.216 176 A C 2.305 179.585 177.584 -0.506 0.000 1.181 176 A CA 1.817 53.472 52.037 -0.637 0.000 0.620 176 A CB -0.386 18.336 19.000 -0.463 0.000 0.819 176 A HN 0.549 nan 8.150 nan 0.000 0.442 177 K N -0.225 120.031 120.400 -0.240 0.000 2.002 177 K HA -0.173 4.144 4.320 -0.005 0.000 0.209 177 K C 1.950 178.468 176.600 -0.138 0.000 1.048 177 K CA 1.708 57.903 56.287 -0.153 0.000 0.930 177 K CB -0.262 32.191 32.500 -0.078 0.000 0.714 177 K HN 0.579 nan 8.250 nan 0.000 0.438 178 E N 0.608 120.743 120.200 -0.108 0.000 2.171 178 E HA -0.200 4.147 4.350 -0.005 0.000 0.197 178 E C 1.316 177.877 176.600 -0.064 0.000 0.997 178 E CA 1.085 57.447 56.400 -0.063 0.000 0.810 178 E CB 0.086 29.768 29.700 -0.030 0.000 0.738 178 E HN 0.331 nan 8.360 nan 0.000 0.467 179 E N -0.610 119.507 120.200 -0.139 0.000 2.474 179 E HA 0.100 4.447 4.350 -0.005 0.000 0.195 179 E C 0.483 177.077 176.600 -0.011 0.000 1.039 179 E CA 0.345 56.712 56.400 -0.056 0.000 0.881 179 E CB 1.020 30.724 29.700 0.007 0.000 0.970 179 E HN 0.262 nan 8.360 nan 0.000 0.486 180 G N 2.687 111.433 108.800 -0.091 0.000 2.385 180 G HA2 -0.238 3.720 3.960 -0.005 0.000 0.294 180 G HA3 -0.238 3.720 3.960 -0.005 0.000 0.294 180 G C -0.345 174.624 174.900 0.115 0.000 1.070 180 G CA 0.632 45.732 45.100 0.000 0.000 1.172 180 G HN 0.272 nan 8.290 nan 0.000 0.516 181 F N -1.576 118.384 119.950 0.017 0.000 2.690 181 F HA 0.728 5.252 4.527 -0.005 0.000 0.311 181 F C -3.047 172.756 175.800 0.006 0.000 1.111 181 F CA -3.308 54.698 58.000 0.010 0.000 1.003 181 F CB 0.352 39.358 39.000 0.009 0.000 1.283 181 F HN 0.064 nan 8.300 nan 0.000 0.442 182 P HA 0.440 nan 4.420 nan 0.000 0.275 182 P C -1.131 176.328 177.300 0.265 0.000 1.227 182 P CA -0.216 62.991 63.100 0.178 0.000 0.781 182 P CB 1.349 33.119 31.700 0.116 0.000 0.906 183 L N 2.716 124.015 121.223 0.128 0.000 2.470 183 L HA 0.304 4.641 4.340 -0.005 0.000 0.253 183 L C 0.030 176.932 176.870 0.053 0.000 1.163 183 L CA -0.276 54.635 54.840 0.118 0.000 0.932 183 L CB 0.307 42.427 42.059 0.101 0.000 1.213 183 L HN 0.366 nan 8.230 nan 0.000 0.485 184 T N 1.393 115.975 114.554 0.046 0.000 2.918 184 T HA 0.306 4.654 4.350 -0.005 0.000 0.302 184 T C 0.045 174.752 174.700 0.012 0.000 1.045 184 T CA -0.103 62.011 62.100 0.024 0.000 1.114 184 T CB 0.432 69.313 68.868 0.022 0.000 0.965 184 T HN 0.629 nan 8.240 nan 0.000 0.540 185 E N 1.799 122.001 120.200 0.003 0.000 2.179 185 E HA 0.605 4.953 4.350 -0.005 0.000 0.275 185 E C -0.003 176.588 176.600 -0.015 0.000 0.945 185 E CA -1.092 55.302 56.400 -0.010 0.000 0.792 185 E CB 1.859 31.552 29.700 -0.012 0.000 1.125 185 E HN 0.883 nan 8.360 nan 0.000 0.397 186 G N 0.697 109.482 108.800 -0.024 0.000 2.695 186 G HA2 0.421 4.378 3.960 -0.005 0.000 0.290 186 G HA3 0.421 4.378 3.960 -0.005 0.000 0.290 186 G C -1.065 173.813 174.900 -0.037 0.000 1.410 186 G CA -0.589 44.499 45.100 -0.020 0.000 0.844 186 G HN 0.309 nan 8.290 nan 0.000 0.478 187 V N 0.958 120.858 119.914 -0.023 0.000 2.461 187 V HA 0.355 4.473 4.120 -0.005 0.000 0.275 187 V C -0.378 175.745 176.094 0.048 0.000 1.047 187 V CA -0.316 61.975 62.300 -0.015 0.000 0.955 187 V CB 0.813 32.628 31.823 -0.013 0.000 0.988 187 V HN 0.561 nan 8.190 nan 0.000 0.471 188 F N 6.705 126.619 119.950 -0.060 0.000 2.410 188 F HA 0.647 5.171 4.527 -0.004 0.000 0.349 188 F C -0.013 175.828 175.800 0.068 0.000 1.117 188 F CA -0.521 57.482 58.000 0.006 0.000 1.104 188 F CB 1.484 40.485 39.000 0.003 0.000 1.122 188 F HN 0.400 nan 8.300 nan 0.000 0.483 189 V N 5.016 124.599 119.914 -0.552 0.000 2.513 189 V HA 0.696 4.813 4.120 -0.005 0.000 0.299 189 V C -0.665 175.095 176.094 -0.558 0.000 1.035 189 V CA -0.211 61.914 62.300 -0.291 0.000 0.889 189 V CB 1.376 33.111 31.823 -0.147 0.000 0.988 189 V HN 0.916 nan 8.190 nan 0.000 0.440 190 S N 5.494 121.140 115.700 -0.091 0.000 2.554 190 S HA 0.658 5.125 4.470 -0.005 0.000 0.278 190 S C -0.855 173.819 174.600 0.123 0.000 1.242 190 S CA -0.484 57.767 58.200 0.085 0.000 1.051 190 S CB 1.216 64.565 63.200 0.248 0.000 0.986 190 S HN 1.077 nan 8.310 nan 0.000 0.502 191 Y N 3.501 123.812 120.300 0.018 0.000 2.429 191 Y HA 0.470 5.017 4.550 -0.005 0.000 0.342 191 Y C -2.068 173.888 175.900 0.092 0.000 1.004 191 Y CA -2.314 55.804 58.100 0.031 0.000 1.075 191 Y CB 1.986 40.469 38.460 0.038 0.000 1.214 191 Y HN 0.468 nan 8.280 nan 0.000 0.455 192 P HA 0.054 nan 4.420 nan 0.000 0.216 192 P C 0.442 177.806 177.300 0.108 0.000 1.153 192 P CA 2.007 65.058 63.100 -0.082 0.000 0.844 192 P CB 0.347 31.959 31.700 -0.147 0.000 0.787 193 G N 0.796 109.481 108.800 -0.191 0.000 2.642 193 G HA2 -0.181 3.776 3.960 -0.005 0.000 0.231 193 G HA3 -0.181 3.776 3.960 -0.005 0.000 0.231 193 G C -1.905 172.962 174.900 -0.054 0.000 1.338 193 G CA 0.198 45.278 45.100 -0.034 0.000 0.883 193 G HN 0.182 nan 8.290 nan 0.000 0.570 194 P HA 0.057 nan 4.420 nan 0.000 0.241 194 P C 0.576 177.611 177.300 -0.443 0.000 1.191 194 P CA 0.752 63.561 63.100 -0.484 0.000 0.771 194 P CB -0.307 31.049 31.700 -0.574 0.000 0.929 195 N N 0.297 118.870 118.700 -0.212 0.000 2.467 195 N HA 0.046 4.783 4.740 -0.005 0.000 0.262 195 N C -0.336 175.130 175.510 -0.073 0.000 1.234 195 N CA -0.282 52.689 53.050 -0.132 0.000 0.952 195 N CB 0.528 39.029 38.487 0.023 0.000 1.158 195 N HN -0.181 nan 8.380 nan 0.000 0.463 196 F N 0.140 120.150 119.950 0.100 0.000 2.375 196 F HA 0.188 4.712 4.527 -0.005 0.000 0.313 196 F C 1.005 176.824 175.800 0.031 0.000 1.176 196 F CA -0.408 57.639 58.000 0.078 0.000 1.142 196 F CB 0.336 39.344 39.000 0.013 0.000 1.275 196 F HN 0.412 nan 8.300 nan 0.000 0.544 197 E N -0.514 119.675 120.200 -0.018 0.000 2.392 197 E HA 0.234 4.581 4.350 -0.005 0.000 0.259 197 E C -0.078 176.462 176.600 -0.100 0.000 1.108 197 E CA -0.330 55.840 56.400 -0.384 0.000 0.916 197 E CB 0.147 29.483 29.700 -0.607 0.000 0.989 197 E HN 0.526 nan 8.360 nan 0.000 0.432 198 T N -1.719 112.787 114.554 -0.079 0.000 2.913 198 T HA 0.490 4.837 4.350 -0.005 0.000 0.287 198 T C 1.158 175.830 174.700 -0.047 0.000 1.008 198 T CA -0.349 61.738 62.100 -0.021 0.000 1.067 198 T CB 1.530 70.407 68.868 0.015 0.000 0.996 198 T HN 0.418 nan 8.240 nan 0.000 0.513 199 A N 2.574 125.375 122.820 -0.031 0.000 1.903 199 A HA 0.009 4.326 4.320 -0.005 0.000 0.219 199 A C 2.688 180.251 177.584 -0.036 0.000 1.191 199 A CA 2.376 54.391 52.037 -0.037 0.000 0.638 199 A CB -1.639 17.346 19.000 -0.026 0.000 0.823 199 A HN 1.393 nan 8.150 nan 0.000 0.451 200 A N -0.424 122.384 122.820 -0.021 0.000 1.892 200 A HA -0.255 4.063 4.320 -0.005 0.000 0.218 200 A C 1.931 179.503 177.584 -0.021 0.000 1.188 200 A CA 1.961 53.989 52.037 -0.014 0.000 0.631 200 A CB -0.645 18.355 19.000 -0.000 0.000 0.822 200 A HN 0.685 nan 8.150 nan 0.000 0.447 201 E N -0.609 119.573 120.200 -0.030 0.000 2.106 201 E HA -0.130 4.217 4.350 -0.005 0.000 0.192 201 E C 1.893 178.448 176.600 -0.074 0.000 0.984 201 E CA 0.923 57.298 56.400 -0.041 0.000 0.806 201 E CB -0.188 29.477 29.700 -0.059 0.000 0.750 201 E HN 0.532 nan 8.360 nan 0.000 0.458 202 I N 1.027 121.539 120.570 -0.096 0.000 2.179 202 I HA -0.252 3.915 4.170 -0.005 0.000 0.242 202 I C 2.331 178.411 176.117 -0.062 0.000 1.088 202 I CA 1.418 62.661 61.300 -0.095 0.000 1.357 202 I CB -0.872 37.074 38.000 -0.091 0.000 1.051 202 I HN 0.090 nan 8.210 nan 0.000 0.409 203 R N -0.096 120.377 120.500 -0.045 0.000 2.091 203 R HA -0.194 4.143 4.340 -0.005 0.000 0.238 203 R C 2.290 178.573 176.300 -0.028 0.000 1.136 203 R CA 1.401 57.482 56.100 -0.032 0.000 0.959 203 R CB -0.329 29.957 30.300 -0.024 0.000 0.856 203 R HN 0.315 nan 8.270 nan 0.000 0.437 204 M N 0.226 119.811 119.600 -0.025 0.000 2.213 204 M HA -0.184 4.293 4.480 -0.005 0.000 0.263 204 M C 1.733 178.021 176.300 -0.020 0.000 1.062 204 M CA 1.774 57.065 55.300 -0.016 0.000 1.105 204 M CB -0.102 32.495 32.600 -0.005 0.000 1.385 204 M HN 0.209 nan 8.290 nan 0.000 0.417 205 M N -0.438 119.140 119.600 -0.036 0.000 2.254 205 M HA -0.185 4.292 4.480 -0.005 0.000 0.265 205 M C 2.000 178.276 176.300 -0.039 0.000 1.066 205 M CA 1.398 56.672 55.300 -0.042 0.000 1.123 205 M CB -0.455 32.102 32.600 -0.072 0.000 1.388 205 M HN 0.366 nan 8.290 nan 0.000 0.425 206 Q N 0.582 120.360 119.800 -0.037 0.000 2.079 206 Q HA -0.079 4.258 4.340 -0.005 0.000 0.200 206 Q C 2.046 178.033 176.000 -0.022 0.000 0.974 206 Q CA 1.208 56.993 55.803 -0.031 0.000 0.840 206 Q CB -0.092 28.628 28.738 -0.029 0.000 0.898 206 Q HN 0.556 nan 8.270 nan 0.000 0.430 207 I N 0.183 120.741 120.570 -0.019 0.000 2.226 207 I HA -0.244 3.923 4.170 -0.005 0.000 0.245 207 I C 1.893 178.003 176.117 -0.012 0.000 1.100 207 I CA 0.737 62.029 61.300 -0.013 0.000 1.374 207 I CB -0.170 37.824 38.000 -0.011 0.000 1.057 207 I HN 0.180 nan 8.210 nan 0.000 0.413 208 I N 0.911 121.474 120.570 -0.012 0.000 2.756 208 I HA -0.109 4.059 4.170 -0.005 0.000 0.262 208 I C 1.511 177.622 176.117 -0.010 0.000 1.225 208 I CA 0.988 62.283 61.300 -0.008 0.000 1.472 208 I CB -0.758 37.239 38.000 -0.005 0.000 1.094 208 I HN 0.420 nan 8.210 nan 0.000 0.454 209 G N -0.218 108.573 108.800 -0.015 0.000 2.167 209 G HA2 -0.093 3.864 3.960 -0.005 0.000 0.194 209 G HA3 -0.093 3.864 3.960 -0.005 0.000 0.194 209 G C 0.521 175.410 174.900 -0.019 0.000 1.027 209 G CA -0.228 44.863 45.100 -0.015 0.000 0.717 209 G HN 0.734 nan 8.290 nan 0.000 0.501 210 G N -1.099 107.685 108.800 -0.028 0.000 2.437 210 G HA2 0.585 4.542 3.960 -0.005 0.000 0.319 210 G HA3 0.585 4.542 3.960 -0.005 0.000 0.319 210 G C 0.224 175.100 174.900 -0.040 0.000 1.158 210 G CA 0.149 45.226 45.100 -0.040 0.000 0.899 210 G HN 0.049 nan 8.290 nan 0.000 0.502 211 D N -0.797 119.580 120.400 -0.037 0.000 2.469 211 D HA 0.106 4.743 4.640 -0.005 0.000 0.240 211 D C 0.364 176.649 176.300 -0.026 0.000 1.087 211 D CA 0.612 54.597 54.000 -0.025 0.000 0.876 211 D CB 1.446 42.239 40.800 -0.010 0.000 1.160 211 D HN 0.152 nan 8.370 nan 0.000 0.497 212 V N 1.300 121.188 119.914 -0.043 0.000 2.841 212 V HA 0.432 4.549 4.120 -0.005 0.000 0.310 212 V C -0.682 175.257 176.094 -0.257 0.000 1.090 212 V CA -0.986 61.287 62.300 -0.045 0.000 0.930 212 V CB 3.099 34.986 31.823 0.107 0.000 1.014 212 V HN -0.142 nan 8.190 nan 0.000 0.425 213 V N 3.113 122.884 119.914 -0.237 0.000 2.604 213 V HA 1.041 5.158 4.120 -0.005 0.000 0.305 213 V C 0.071 176.038 176.094 -0.212 0.000 1.043 213 V CA 0.629 62.698 62.300 -0.384 0.000 0.888 213 V CB 1.508 33.211 31.823 -0.201 0.000 0.995 213 V HN 1.169 nan 8.190 nan 0.000 0.429 214 G N 4.434 113.063 108.800 -0.285 0.000 2.682 214 G HA2 0.485 4.442 3.960 -0.005 0.000 0.290 214 G HA3 0.485 4.442 3.960 -0.005 0.000 0.290 214 G C -0.534 174.626 174.900 0.434 0.000 1.425 214 G CA -0.668 44.629 45.100 0.328 0.000 0.807 214 G HN 0.676 nan 8.290 nan 0.000 0.482 215 M N 1.053 120.949 119.600 0.494 0.000 2.475 215 M HA 0.245 4.722 4.480 -0.005 0.000 0.283 215 M C 0.819 177.381 176.300 0.437 0.000 1.165 215 M CA -0.074 55.510 55.300 0.473 0.000 0.976 215 M CB 0.288 33.199 32.600 0.519 0.000 1.428 215 M HN 0.592 nan 8.290 nan 0.000 0.495 216 S N -2.265 113.674 115.700 0.398 0.000 4.205 216 S HA 0.627 5.094 4.470 -0.005 0.000 0.268 216 S C 0.959 175.558 174.600 -0.001 0.000 1.082 216 S CA -0.154 58.127 58.200 0.136 0.000 1.431 216 S CB 1.421 64.619 63.200 -0.004 0.000 1.370 216 S HN 0.008 nan 8.310 nan 0.000 0.740 217 V N -0.143 119.679 119.914 -0.153 0.000 0.620 217 V HA -0.375 3.742 4.120 -0.005 0.000 0.092 217 V C 2.055 178.033 176.094 -0.194 0.000 1.598 217 V CA 2.087 64.221 62.300 -0.276 0.000 3.316 217 V CB -2.468 28.891 31.823 -0.773 0.000 0.589 217 V HN 0.771 nan 8.190 nan 0.000 0.601 218 V N 1.422 121.220 119.914 -0.194 0.000 2.236 218 V HA -0.296 3.822 4.120 -0.005 0.000 0.255 218 V C 0.334 176.337 176.094 -0.151 0.000 1.068 218 V CA 3.471 65.617 62.300 -0.258 0.000 1.044 218 V CB -1.973 29.715 31.823 -0.224 0.000 0.653 218 V HN 0.562 nan 8.190 nan 0.000 0.448 219 P HA -0.158 nan 4.420 nan 0.000 0.214 219 P C 1.589 178.842 177.300 -0.079 0.000 1.163 219 P CA 1.678 64.733 63.100 -0.075 0.000 0.889 219 P CB -0.052 31.607 31.700 -0.068 0.000 0.790 220 E N -0.647 119.497 120.200 -0.095 0.000 2.023 220 E HA -0.152 4.196 4.350 -0.005 0.000 0.196 220 E C 2.068 178.630 176.600 -0.064 0.000 1.003 220 E CA 1.253 57.601 56.400 -0.087 0.000 0.809 220 E CB -1.544 28.113 29.700 -0.071 0.000 0.755 220 E HN -0.031 nan 8.360 nan 0.000 0.449 221 V N 1.170 121.041 119.914 -0.070 0.000 2.252 221 V HA -0.292 3.825 4.120 -0.005 0.000 0.249 221 V C 2.253 178.351 176.094 0.007 0.000 1.056 221 V CA 1.969 64.224 62.300 -0.075 0.000 1.022 221 V CB -0.553 31.203 31.823 -0.113 0.000 0.641 221 V HN 0.275 nan 8.190 nan 0.000 0.445 222 I N -0.150 120.461 120.570 0.068 0.000 2.361 222 I HA -0.211 3.956 4.170 -0.005 0.000 0.251 222 I C 2.510 178.737 176.117 0.183 0.000 1.133 222 I CA 1.502 62.926 61.300 0.207 0.000 1.413 222 I CB -0.418 37.703 38.000 0.202 0.000 1.073 222 I HN 0.260 nan 8.210 nan 0.000 0.424 223 S N 0.728 116.451 115.700 0.037 0.000 2.368 223 S HA -0.103 4.364 4.470 -0.005 0.000 0.224 223 S C 2.297 176.866 174.600 -0.052 0.000 1.029 223 S CA 1.206 59.383 58.200 -0.040 0.000 0.988 223 S CB -0.282 62.852 63.200 -0.109 0.000 0.838 223 S HN 0.536 nan 8.310 nan 0.000 0.462 224 A N 2.556 125.354 122.820 -0.038 0.000 1.865 224 A HA -0.140 4.177 4.320 -0.005 0.000 0.217 224 A C 2.158 179.719 177.584 -0.037 0.000 1.191 224 A CA 1.248 53.262 52.037 -0.038 0.000 0.623 224 A CB -0.466 18.514 19.000 -0.032 0.000 0.826 224 A HN 0.251 nan 8.150 nan 0.000 0.444 225 R N -0.575 119.935 120.500 0.017 0.000 2.091 225 R HA -0.155 4.182 4.340 -0.005 0.000 0.238 225 R C 2.142 178.404 176.300 -0.063 0.000 1.136 225 R CA 1.623 57.763 56.100 0.068 0.000 0.959 225 R CB -1.454 28.988 30.300 0.237 0.000 0.856 225 R HN 0.884 nan 8.270 nan 0.000 0.437 226 H N 0.612 119.417 119.070 -0.443 0.000 2.352 226 H HA -0.131 4.422 4.556 -0.005 0.000 0.299 226 H C 1.240 176.291 175.328 -0.463 0.000 1.097 226 H CA 1.981 57.413 56.048 -1.026 0.000 1.311 226 H CB 0.178 29.239 29.762 -1.168 0.000 1.377 226 H HN 0.359 nan 8.280 nan 0.000 0.504 227 C N 0.836 119.884 119.300 -0.420 0.000 2.559 227 C HA 0.228 4.685 4.460 -0.005 0.000 0.300 227 C C 0.328 175.219 174.990 -0.166 0.000 1.288 227 C CA 0.078 58.910 59.018 -0.309 0.000 1.699 227 C CB -1.590 26.078 27.740 -0.120 0.000 1.819 227 C HN 0.649 nan 8.230 nan 0.000 0.600 228 D N 0.180 120.488 120.400 -0.155 0.000 2.828 228 D HA -0.193 4.445 4.640 -0.005 0.000 0.241 228 D C -0.562 175.720 176.300 -0.031 0.000 1.142 228 D CA 0.631 54.588 54.000 -0.072 0.000 0.755 228 D CB -1.081 39.677 40.800 -0.070 0.000 1.014 228 D HN 0.773 nan 8.370 nan 0.000 0.420 229 L N 1.920 123.130 121.223 -0.021 0.000 2.372 229 L HA 0.360 4.698 4.340 -0.005 0.000 0.273 229 L C 0.234 177.106 176.870 0.004 0.000 0.989 229 L CA -0.975 53.867 54.840 0.003 0.000 0.841 229 L CB 0.813 42.879 42.059 0.011 0.000 1.225 229 L HN 0.020 nan 8.230 nan 0.000 0.414 230 K N 2.891 123.311 120.400 0.034 0.000 2.527 230 K HA 0.176 4.494 4.320 -0.005 0.000 0.278 230 K C -0.715 175.891 176.600 0.010 0.000 0.981 230 K CA 0.038 56.361 56.287 0.059 0.000 1.009 230 K CB 1.160 33.768 32.500 0.179 0.000 0.895 230 K HN 0.341 nan 8.250 nan 0.000 0.493 231 V N 3.154 123.047 119.914 -0.034 0.000 2.715 231 V HA 0.427 4.544 4.120 -0.005 0.000 0.310 231 V C -0.528 175.487 176.094 -0.132 0.000 1.054 231 V CA -0.841 61.380 62.300 -0.132 0.000 0.928 231 V CB 2.166 33.837 31.823 -0.254 0.000 1.007 231 V HN 0.438 nan 8.190 nan 0.000 0.437 232 V N 2.844 122.612 119.914 -0.244 0.000 2.668 232 V HA 0.857 4.974 4.120 -0.005 0.000 0.304 232 V C -0.319 175.522 176.094 -0.422 0.000 1.071 232 V CA -0.273 61.806 62.300 -0.369 0.000 0.894 232 V CB 1.861 33.253 31.823 -0.718 0.000 1.008 232 V HN 1.066 nan 8.190 nan 0.000 0.425 233 A N 4.670 127.374 122.820 -0.194 0.000 2.414 233 A HA 0.956 5.273 4.320 -0.005 0.000 0.306 233 A C -1.440 176.100 177.584 -0.073 0.000 1.054 233 A CA -0.590 51.391 52.037 -0.094 0.000 0.724 233 A CB 2.155 21.227 19.000 0.120 0.000 1.267 233 A HN 0.735 nan 8.150 nan 0.000 0.418 234 V N 1.669 121.621 119.914 0.063 0.000 2.577 234 V HA 0.514 4.631 4.120 -0.005 0.000 0.303 234 V C 0.019 176.241 176.094 0.214 0.000 1.042 234 V CA -0.469 61.896 62.300 0.109 0.000 0.872 234 V CB 1.929 33.850 31.823 0.164 0.000 0.998 234 V HN 0.913 nan 8.190 nan 0.000 0.423 235 S N 2.915 118.685 115.700 0.118 0.000 2.565 235 S HA 0.777 5.244 4.470 -0.005 0.000 0.290 235 S C 0.141 174.821 174.600 0.133 0.000 1.150 235 S CA -0.386 57.926 58.200 0.187 0.000 1.058 235 S CB 1.723 65.045 63.200 0.204 0.000 1.032 235 S HN 1.040 nan 8.310 nan 0.000 0.510 236 A N 3.490 126.450 122.820 0.234 0.000 2.273 236 A HA 0.513 4.831 4.320 -0.005 0.000 0.320 236 A C 0.008 177.677 177.584 0.142 0.000 1.358 236 A CA -0.641 51.501 52.037 0.175 0.000 0.910 236 A CB -0.109 19.096 19.000 0.342 0.000 1.159 236 A HN 0.703 nan 8.150 nan 0.000 0.526 237 I N 3.096 123.716 120.570 0.082 0.000 2.683 237 I HA 0.032 4.199 4.170 -0.005 0.000 0.286 237 I C 1.480 177.640 176.117 0.070 0.000 1.175 237 I CA 0.992 62.338 61.300 0.077 0.000 1.429 237 I CB 0.495 38.521 38.000 0.043 0.000 1.371 237 I HN 0.766 nan 8.210 nan 0.000 0.569 238 T N 1.877 116.477 114.554 0.077 0.000 3.043 238 T HA 0.215 4.562 4.350 -0.005 0.000 0.272 238 T C 0.185 174.901 174.700 0.026 0.000 0.990 238 T CA -0.413 61.723 62.100 0.060 0.000 0.897 238 T CB 0.005 68.926 68.868 0.090 0.000 1.111 238 T HN 0.784 nan 8.240 nan 0.000 0.529 239 N N -0.143 118.567 118.700 0.016 0.000 4.397 239 N HA 0.082 4.820 4.740 -0.005 0.000 0.215 239 N C -1.512 173.988 175.510 -0.017 0.000 1.272 239 N CA -0.737 52.305 53.050 -0.014 0.000 0.813 239 N CB 0.279 38.739 38.487 -0.044 0.000 1.493 239 N HN -0.070 nan 8.380 nan 0.000 0.466 240 M N 1.018 120.600 119.600 -0.032 0.000 2.255 240 M HA 0.495 4.973 4.480 -0.005 0.000 0.336 240 M C 1.121 177.391 176.300 -0.049 0.000 1.135 240 M CA -0.286 54.994 55.300 -0.032 0.000 1.145 240 M CB 0.533 33.114 32.600 -0.033 0.000 1.473 240 M HN 0.790 nan 8.290 nan 0.000 0.462 241 A N 1.611 124.403 122.820 -0.047 0.000 2.429 241 A HA 0.118 4.436 4.320 -0.005 0.000 0.242 241 A C 0.240 177.780 177.584 -0.074 0.000 1.088 241 A CA -0.236 51.763 52.037 -0.063 0.000 0.784 241 A CB -0.107 18.853 19.000 -0.067 0.000 1.038 241 A HN 0.772 nan 8.150 nan 0.000 0.501 242 E N -0.014 120.134 120.200 -0.086 0.000 2.558 242 E HA 0.334 4.682 4.350 -0.005 0.000 0.255 242 E C 1.171 177.734 176.600 -0.061 0.000 0.968 242 E CA 1.702 58.053 56.400 -0.081 0.000 0.939 242 E CB -0.306 29.350 29.700 -0.072 0.000 0.921 242 E HN 1.688 nan 8.360 nan 0.000 0.477 243 G N 3.657 112.425 108.800 -0.052 0.000 2.175 243 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.244 243 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.244 243 G C 0.621 175.499 174.900 -0.036 0.000 0.982 243 G CA 0.316 45.392 45.100 -0.040 0.000 0.641 243 G HN 0.494 nan 8.290 nan 0.000 0.527 244 L N 0.889 122.089 121.223 -0.039 0.000 2.640 244 L HA 0.427 4.764 4.340 -0.005 0.000 0.230 244 L C 1.378 178.231 176.870 -0.030 0.000 1.123 244 L CA 0.744 55.565 54.840 -0.032 0.000 0.900 244 L CB 0.003 42.042 42.059 -0.033 0.000 1.146 244 L HN 0.521 nan 8.230 nan 0.000 0.484 245 S N -2.044 113.636 115.700 -0.033 0.000 3.070 245 S HA 0.250 4.717 4.470 -0.005 0.000 0.320 245 S C -0.332 174.250 174.600 -0.031 0.000 1.215 245 S CA -0.288 57.893 58.200 -0.030 0.000 0.956 245 S CB 1.089 64.269 63.200 -0.033 0.000 1.337 245 S HN 0.154 nan 8.310 nan 0.000 0.639 246 D N -0.225 120.157 120.400 -0.030 0.000 2.474 246 D HA 0.195 4.832 4.640 -0.005 0.000 0.213 246 D C 0.185 176.464 176.300 -0.034 0.000 1.120 246 D CA 0.083 54.066 54.000 -0.028 0.000 0.836 246 D CB 0.149 40.936 40.800 -0.022 0.000 1.019 246 D HN 0.270 nan 8.370 nan 0.000 0.507 247 V N 1.526 121.415 119.914 -0.042 0.000 2.637 247 V HA 0.037 4.155 4.120 -0.005 0.000 0.296 247 V C 0.611 176.664 176.094 -0.068 0.000 1.046 247 V CA -0.332 61.938 62.300 -0.050 0.000 1.066 247 V CB 1.401 33.193 31.823 -0.052 0.000 0.968 247 V HN 0.042 nan 8.190 nan 0.000 0.483 248 K N 4.442 124.802 120.400 -0.067 0.000 2.174 248 K HA 0.476 4.793 4.320 -0.005 0.000 0.275 248 K C -0.869 175.653 176.600 -0.130 0.000 1.015 248 K CA -0.584 55.654 56.287 -0.081 0.000 0.933 248 K CB 0.701 33.170 32.500 -0.052 0.000 1.025 248 K HN 0.560 nan 8.250 nan 0.000 0.463 249 L N 3.558 124.657 121.223 -0.206 0.000 2.292 249 L HA 0.317 4.654 4.340 -0.005 0.000 0.284 249 L C -0.147 176.540 176.870 -0.305 0.000 1.065 249 L CA -0.377 54.225 54.840 -0.397 0.000 0.806 249 L CB 1.414 43.007 42.059 -0.778 0.000 1.175 249 L HN 0.821 nan 8.230 nan 0.000 0.431 250 S N -0.665 114.919 115.700 -0.194 0.000 2.596 250 S HA 0.209 4.676 4.470 -0.005 0.000 0.270 250 S C 0.337 175.074 174.600 0.229 0.000 1.155 250 S CA -0.812 57.438 58.200 0.085 0.000 0.827 250 S CB 1.467 64.701 63.200 0.058 0.000 1.130 250 S HN 0.729 nan 8.310 nan 0.000 0.467 251 H N 0.650 119.853 119.070 0.222 0.000 2.462 251 H HA 0.020 4.573 4.556 -0.004 0.000 0.292 251 H C 2.009 177.405 175.328 0.114 0.000 1.049 251 H CA 1.255 57.426 56.048 0.206 0.000 1.334 251 H CB -0.136 29.720 29.762 0.157 0.000 1.404 251 H HN 0.780 nan 8.280 nan 0.000 0.544 252 A N 0.591 123.434 122.820 0.038 0.000 1.933 252 A HA -0.207 4.110 4.320 -0.005 0.000 0.218 252 A C 2.287 179.843 177.584 -0.046 0.000 1.175 252 A CA 1.610 53.609 52.037 -0.064 0.000 0.628 252 A CB -0.465 18.518 19.000 -0.029 0.000 0.814 252 A HN 0.451 nan 8.150 nan 0.000 0.444 253 Q N -0.567 119.229 119.800 -0.007 0.000 2.079 253 Q HA -0.093 4.244 4.340 -0.005 0.000 0.200 253 Q C 2.069 178.071 176.000 0.003 0.000 0.974 253 Q CA 2.259 58.053 55.803 -0.015 0.000 0.840 253 Q CB -0.523 28.194 28.738 -0.035 0.000 0.898 253 Q HN 0.609 nan 8.270 nan 0.000 0.430 254 T N 0.778 115.359 114.554 0.045 0.000 2.643 254 T HA -0.138 4.209 4.350 -0.005 0.000 0.264 254 T C 1.703 176.433 174.700 0.049 0.000 1.045 254 T CA 1.507 63.666 62.100 0.097 0.000 1.155 254 T CB -0.397 68.623 68.868 0.253 0.000 0.863 254 T HN 0.228 nan 8.240 nan 0.000 0.420 255 L N 0.789 121.988 121.223 -0.040 0.000 2.042 255 L HA -0.159 4.178 4.340 -0.005 0.000 0.210 255 L C 3.058 179.911 176.870 -0.028 0.000 1.076 255 L CA 1.397 56.201 54.840 -0.060 0.000 0.749 255 L CB -0.774 41.179 42.059 -0.176 0.000 0.893 255 L HN 0.268 nan 8.230 nan 0.000 0.432 256 A N 0.087 122.887 122.820 -0.034 0.000 1.855 256 A HA -0.083 4.234 4.320 -0.005 0.000 0.215 256 A C 2.420 180.002 177.584 -0.004 0.000 1.191 256 A CA 1.504 53.527 52.037 -0.022 0.000 0.613 256 A CB -0.738 18.245 19.000 -0.027 0.000 0.829 256 A HN 0.376 nan 8.150 nan 0.000 0.442 257 A N -0.652 122.172 122.820 0.006 0.000 2.248 257 A HA 0.364 4.682 4.320 -0.005 0.000 0.210 257 A C 1.918 179.522 177.584 0.033 0.000 1.174 257 A CA 1.305 53.351 52.037 0.015 0.000 0.750 257 A CB -0.639 18.370 19.000 0.015 0.000 0.780 257 A HN 1.003 nan 8.150 nan 0.000 0.478 258 A N -0.898 121.948 122.820 0.043 0.000 2.275 258 A HA 0.273 4.590 4.320 -0.005 0.000 0.212 258 A C 1.546 179.160 177.584 0.050 0.000 1.201 258 A CA 0.995 53.072 52.037 0.067 0.000 0.843 258 A CB -0.139 18.912 19.000 0.084 0.000 0.873 258 A HN 0.403 nan 8.150 nan 0.000 0.492 259 E N -0.380 119.835 120.200 0.026 0.000 2.400 259 E HA 0.159 4.506 4.350 -0.005 0.000 0.195 259 E C 1.544 178.149 176.600 0.009 0.000 1.012 259 E CA 0.291 56.699 56.400 0.013 0.000 0.875 259 E CB -0.215 29.485 29.700 0.001 0.000 0.859 259 E HN 0.605 nan 8.360 nan 0.000 0.498 260 L N 0.065 121.293 121.223 0.007 0.000 2.109 260 L HA -0.041 4.296 4.340 -0.005 0.000 0.207 260 L C 2.014 178.872 176.870 -0.019 0.000 1.086 260 L CA 1.414 56.251 54.840 -0.006 0.000 0.760 260 L CB -0.198 41.857 42.059 -0.007 0.000 0.910 260 L HN 0.140 nan 8.230 nan 0.000 0.437 261 S N -1.418 114.278 115.700 -0.007 0.000 2.556 261 S HA -0.014 4.454 4.470 -0.005 0.000 0.216 261 S C 1.727 176.344 174.600 0.028 0.000 0.970 261 S CA -0.234 57.945 58.200 -0.036 0.000 0.912 261 S CB 0.060 63.237 63.200 -0.037 0.000 0.790 261 S HN 0.271 nan 8.310 nan 0.000 0.504 262 K N 1.409 121.844 120.400 0.059 0.000 2.074 262 K HA -0.254 4.063 4.320 -0.005 0.000 0.209 262 K C 2.280 178.918 176.600 0.062 0.000 1.048 262 K CA 1.832 58.167 56.287 0.079 0.000 0.926 262 K CB -0.224 32.293 32.500 0.028 0.000 0.713 262 K HN 0.331 nan 8.250 nan 0.000 0.444 263 Q N 0.974 120.784 119.800 0.017 0.000 2.046 263 Q HA -0.094 4.244 4.340 -0.005 0.000 0.200 263 Q C 1.730 177.734 176.000 0.007 0.000 0.975 263 Q CA 1.805 57.616 55.803 0.013 0.000 0.836 263 Q CB -0.173 28.566 28.738 0.003 0.000 0.896 263 Q HN 0.370 nan 8.270 nan 0.000 0.428 264 N N -0.496 118.143 118.700 -0.102 0.000 2.166 264 N HA -0.142 4.595 4.740 -0.005 0.000 0.186 264 N C 1.406 176.837 175.510 -0.132 0.000 1.019 264 N CA 0.895 53.759 53.050 -0.310 0.000 0.856 264 N CB -0.414 37.533 38.487 -0.900 0.000 0.993 264 N HN 0.212 nan 8.380 nan 0.000 0.426 265 F N 1.960 121.816 119.950 -0.157 0.000 2.069 265 F HA -0.026 4.499 4.527 -0.003 0.000 0.298 265 F C 2.237 178.038 175.800 0.003 0.000 1.113 265 F CA 0.768 58.742 58.000 -0.043 0.000 1.214 265 F CB -0.606 38.375 39.000 -0.032 0.000 0.978 265 F HN -0.062 nan 8.300 nan 0.000 0.474 266 I N -0.228 120.476 120.570 0.224 0.000 2.286 266 I HA -0.357 3.810 4.170 -0.005 0.000 0.248 266 I C 1.944 178.139 176.117 0.130 0.000 1.115 266 I CA 1.645 63.001 61.300 0.093 0.000 1.392 266 I CB -0.646 37.366 38.000 0.021 0.000 1.065 266 I HN 0.230 nan 8.210 nan 0.000 0.418 267 N N 0.534 119.337 118.700 0.172 0.000 2.171 267 N HA -0.167 4.571 4.740 -0.005 0.000 0.184 267 N C 1.860 177.537 175.510 0.279 0.000 1.021 267 N CA 0.639 53.812 53.050 0.206 0.000 0.854 267 N CB -0.023 38.608 38.487 0.241 0.000 0.994 267 N HN 0.151 nan 8.380 nan 0.000 0.426 268 L N 1.534 122.985 121.223 0.380 0.000 2.017 268 L HA -0.091 4.247 4.340 -0.005 0.000 0.208 268 L C 1.776 178.873 176.870 0.378 0.000 1.073 268 L CA 1.478 56.576 54.840 0.429 0.000 0.745 268 L CB -0.417 41.942 42.059 0.499 0.000 0.894 268 L HN 0.184 nan 8.230 nan 0.000 0.432 269 I N -1.559 119.201 120.570 0.318 0.000 2.133 269 I HA -0.352 3.815 4.170 -0.005 0.000 0.238 269 I C 2.518 178.768 176.117 0.222 0.000 1.074 269 I CA 1.482 62.901 61.300 0.199 0.000 1.342 269 I CB -0.655 37.305 38.000 -0.067 0.000 1.053 269 I HN 0.319 nan 8.210 nan 0.000 0.404 270 C N 1.221 120.598 119.300 0.128 0.000 2.409 270 C HA -0.116 4.342 4.460 -0.005 0.000 0.284 270 C C 2.812 177.887 174.990 0.141 0.000 1.354 270 C CA 1.153 60.231 59.018 0.100 0.000 1.787 270 C CB -1.753 26.020 27.740 0.055 0.000 1.900 270 C HN 0.712 nan 8.230 nan 0.000 0.520 271 G N -1.059 107.858 108.800 0.195 0.000 2.408 271 G HA2 -0.140 3.817 3.960 -0.005 0.000 0.213 271 G HA3 -0.140 3.817 3.960 -0.005 0.000 0.213 271 G C 1.332 176.362 174.900 0.218 0.000 1.177 271 G CA 0.502 45.710 45.100 0.180 0.000 0.802 271 G HN 0.457 nan 8.290 nan 0.000 0.533 272 F N 1.128 121.177 119.950 0.164 0.000 2.069 272 F HA -0.072 4.452 4.527 -0.005 0.000 0.298 272 F C 2.336 178.231 175.800 0.158 0.000 1.113 272 F CA 1.073 59.187 58.000 0.190 0.000 1.214 272 F CB -0.376 38.811 39.000 0.313 0.000 0.978 272 F HN 0.044 nan 8.300 nan 0.000 0.474 273 L N 1.000 122.333 121.223 0.184 0.000 2.043 273 L HA -0.225 4.113 4.340 -0.005 0.000 0.212 273 L C 2.685 179.537 176.870 -0.029 0.000 1.075 273 L CA 2.086 56.957 54.840 0.052 0.000 0.752 273 L CB -1.199 40.960 42.059 0.166 0.000 0.891 273 L HN 0.242 nan 8.230 nan 0.000 0.432 274 R N -0.460 120.050 120.500 0.016 0.000 2.120 274 R HA -0.160 4.177 4.340 -0.005 0.000 0.234 274 R C 2.123 178.405 176.300 -0.029 0.000 1.123 274 R CA 1.350 57.453 56.100 0.005 0.000 0.975 274 R CB -0.033 30.285 30.300 0.031 0.000 0.866 274 R HN 0.303 nan 8.270 nan 0.000 0.446 275 K N 0.085 120.447 120.400 -0.063 0.000 2.228 275 K HA -0.022 4.295 4.320 -0.005 0.000 0.202 275 K C 1.933 178.465 176.600 -0.114 0.000 1.051 275 K CA 0.882 57.126 56.287 -0.071 0.000 0.960 275 K CB 0.061 32.533 32.500 -0.047 0.000 0.743 275 K HN 0.282 nan 8.250 nan 0.000 0.458 276 I N 0.723 121.164 120.570 -0.216 0.000 3.030 276 I HA -0.002 4.165 4.170 -0.005 0.000 0.270 276 I C 0.862 176.931 176.117 -0.079 0.000 1.211 276 I CA -0.049 61.140 61.300 -0.184 0.000 1.479 276 I CB 0.071 37.850 38.000 -0.369 0.000 1.105 276 I HN -0.025 nan 8.210 nan 0.000 0.447 277 A N 0.000 122.784 122.820 -0.061 0.000 2.254 277 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 277 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 277 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 277 A HN 0.000 nan 8.150 nan 0.000 0.486