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 2wi5_1_A DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYESLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVEK 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.621 176.600 0.036 0.000 1.382 16 E CA 0.000 56.417 56.400 0.029 0.000 0.976 16 E CB 0.000 29.711 29.700 0.018 0.000 0.812 17 V N 3.219 123.138 119.914 0.007 0.000 2.333 17 V HA 0.525 4.645 4.120 0.000 0.000 0.274 17 V C -0.355 175.706 176.094 -0.056 0.000 1.028 17 V CA -0.509 61.788 62.300 -0.006 0.000 0.851 17 V CB 0.762 32.571 31.823 -0.023 0.000 1.000 17 V HN 0.468 nan 8.190 nan 0.000 0.456 18 E N 2.669 122.837 120.200 -0.052 0.000 2.249 18 E HA 0.482 4.832 4.350 0.000 0.000 0.280 18 E C -0.512 175.891 176.600 -0.327 0.000 1.016 18 E CA -0.422 55.849 56.400 -0.214 0.000 0.830 18 E CB 1.609 31.207 29.700 -0.169 0.000 1.081 18 E HN 0.622 nan 8.360 nan 0.000 0.395 19 T N 3.244 117.482 114.554 -0.527 0.000 2.779 19 T HA 0.447 4.797 4.350 0.000 0.000 0.280 19 T C -0.813 173.390 174.700 -0.828 0.000 0.987 19 T CA -0.529 61.262 62.100 -0.515 0.000 0.966 19 T CB 0.233 68.898 68.868 -0.338 0.000 0.933 19 T HN 0.195 nan 8.240 nan 0.000 0.442 20 F N 1.322 120.820 119.950 -0.754 0.000 2.538 20 F HA 0.683 5.210 4.527 0.000 0.000 0.325 20 F C 0.579 175.883 175.800 -0.826 0.000 1.066 20 F CA -1.316 56.146 58.000 -0.896 0.000 0.946 20 F CB 1.225 39.297 39.000 -1.546 0.000 1.199 20 F HN 0.592 nan 8.300 nan 0.000 0.473 21 A N 2.397 125.048 122.820 -0.282 0.000 2.362 21 A HA 0.505 4.825 4.320 0.000 0.000 0.276 21 A C -0.691 176.915 177.584 0.037 0.000 1.153 21 A CA -0.368 51.596 52.037 -0.122 0.000 0.813 21 A CB -0.371 18.621 19.000 -0.013 0.000 1.081 21 A HN 0.521 nan 8.150 nan 0.000 0.507 22 F N 1.283 121.385 119.950 0.254 0.000 2.595 22 F HA 0.052 4.579 4.527 0.000 0.000 0.359 22 F C 1.544 177.451 175.800 0.178 0.000 1.147 22 F CA 0.797 58.993 58.000 0.326 0.000 1.341 22 F CB 0.430 39.578 39.000 0.247 0.000 1.104 22 F HN 0.632 nan 8.300 nan 0.000 0.603 23 Q N 1.756 121.767 119.800 0.351 0.000 2.414 23 Q HA 0.096 4.436 4.340 0.000 0.000 0.288 23 Q C 1.205 177.297 176.000 0.153 0.000 1.086 23 Q CA 0.209 56.129 55.803 0.195 0.000 0.943 23 Q CB 0.258 29.079 28.738 0.140 0.000 1.282 23 Q HN 0.843 nan 8.270 nan 0.000 0.438 24 A N 2.358 125.233 122.820 0.091 0.000 1.940 24 A HA -0.257 4.063 4.320 0.000 0.000 0.219 24 A C 1.734 179.327 177.584 0.015 0.000 1.176 24 A CA 1.943 54.013 52.037 0.054 0.000 0.631 24 A CB -0.305 18.715 19.000 0.033 0.000 0.814 24 A HN 0.815 nan 8.150 nan 0.000 0.446 25 E N -0.066 120.137 120.200 0.004 0.000 2.072 25 E HA -0.072 4.279 4.350 0.000 0.000 0.191 25 E C 1.774 178.321 176.600 -0.088 0.000 0.985 25 E CA 1.117 57.496 56.400 -0.035 0.000 0.801 25 E CB -0.341 29.343 29.700 -0.027 0.000 0.750 25 E HN 0.701 nan 8.360 nan 0.000 0.452 26 I N 0.770 121.280 120.570 -0.099 0.000 2.226 26 I HA -0.271 3.899 4.170 0.000 0.000 0.245 26 I C 2.290 178.208 176.117 -0.331 0.000 1.100 26 I CA 1.067 62.205 61.300 -0.269 0.000 1.374 26 I CB -0.284 37.593 38.000 -0.205 0.000 1.057 26 I HN 0.102 nan 8.210 nan 0.000 0.413 27 A N 0.038 122.768 122.820 -0.152 0.000 1.933 27 A HA -0.254 4.066 4.320 0.000 0.000 0.218 27 A C 2.250 179.752 177.584 -0.136 0.000 1.175 27 A CA 1.605 53.561 52.037 -0.135 0.000 0.628 27 A CB -0.514 18.512 19.000 0.044 0.000 0.814 27 A HN 0.467 nan 8.150 nan 0.000 0.444 28 Q N -1.157 118.582 119.800 -0.103 0.000 2.020 28 Q HA -0.082 4.258 4.340 0.000 0.000 0.198 28 Q C 2.117 178.053 176.000 -0.105 0.000 0.974 28 Q CA 1.294 57.046 55.803 -0.084 0.000 0.829 28 Q CB -0.347 28.353 28.738 -0.063 0.000 0.894 28 Q HN 0.581 nan 8.270 nan 0.000 0.433 29 L N 0.690 121.833 121.223 -0.133 0.000 1.978 29 L HA -0.280 4.060 4.340 0.000 0.000 0.218 29 L C 2.200 178.991 176.870 -0.132 0.000 1.075 29 L CA 1.976 56.742 54.840 -0.122 0.000 0.767 29 L CB -0.405 41.548 42.059 -0.175 0.000 0.890 29 L HN 0.285 nan 8.230 nan 0.000 0.434 30 M N -1.458 117.996 119.600 -0.244 0.000 2.106 30 M HA -0.266 4.214 4.480 0.000 0.000 0.259 30 M C 2.517 178.734 176.300 -0.139 0.000 1.068 30 M CA 2.133 57.290 55.300 -0.239 0.000 1.100 30 M CB -0.590 31.738 32.600 -0.453 0.000 1.351 30 M HN 0.484 nan 8.290 nan 0.000 0.404 31 S N 0.644 116.272 115.700 -0.120 0.000 2.368 31 S HA -0.114 4.357 4.470 0.000 0.000 0.224 31 S C 1.781 176.362 174.600 -0.030 0.000 1.029 31 S CA 1.038 59.201 58.200 -0.063 0.000 0.988 31 S CB -0.278 62.891 63.200 -0.051 0.000 0.838 31 S HN 0.527 nan 8.310 nan 0.000 0.462 32 L N 0.556 121.756 121.223 -0.037 0.000 2.046 32 L HA -0.012 4.328 4.340 0.000 0.000 0.208 32 L C 2.157 179.030 176.870 0.005 0.000 1.077 32 L CA 1.519 56.345 54.840 -0.023 0.000 0.747 32 L CB -0.315 41.715 42.059 -0.049 0.000 0.896 32 L HN 0.375 nan 8.230 nan 0.000 0.432 33 I N -0.023 120.558 120.570 0.017 0.000 2.286 33 I HA -0.322 3.848 4.170 0.000 0.000 0.248 33 I C 2.230 178.382 176.117 0.059 0.000 1.115 33 I CA 1.425 62.754 61.300 0.048 0.000 1.392 33 I CB -0.038 38.010 38.000 0.080 0.000 1.065 33 I HN 0.264 nan 8.210 nan 0.000 0.418 34 I N 0.349 120.950 120.570 0.051 0.000 2.761 34 I HA -0.159 4.011 4.170 0.000 0.000 0.261 34 I C 1.660 177.816 176.117 0.065 0.000 1.198 34 I CA 0.798 62.138 61.300 0.066 0.000 1.482 34 I CB -0.176 37.857 38.000 0.055 0.000 1.100 34 I HN 0.285 nan 8.210 nan 0.000 0.445 35 N N -0.623 118.110 118.700 0.056 0.000 2.397 35 N HA 0.065 4.805 4.740 0.000 0.000 0.190 35 N C 0.490 176.056 175.510 0.094 0.000 1.099 35 N CA 0.340 53.429 53.050 0.066 0.000 0.876 35 N CB 0.254 38.767 38.487 0.043 0.000 1.143 35 N HN 0.036 nan 8.380 nan 0.000 0.468 36 T N 2.189 116.794 114.554 0.085 0.000 2.853 36 T HA 0.038 4.388 4.350 0.000 0.000 0.298 36 T C -0.093 174.723 174.700 0.193 0.000 0.978 36 T CA -0.182 61.990 62.100 0.120 0.000 1.152 36 T CB -0.080 68.828 68.868 0.068 0.000 0.914 36 T HN 0.002 nan 8.240 nan 0.000 0.539 37 F N 5.105 125.117 119.950 0.102 0.000 2.578 37 F HA 0.310 4.837 4.527 0.000 0.000 0.381 37 F C -0.345 175.584 175.800 0.215 0.000 1.069 37 F CA -0.423 57.650 58.000 0.121 0.000 1.231 37 F CB 0.007 39.054 39.000 0.080 0.000 1.086 37 F HN 0.588 nan 8.300 nan 0.000 0.564 38 Y N 4.796 124.708 120.300 -0.647 0.000 2.299 38 Y HA 0.161 4.711 4.550 -0.000 0.000 0.327 38 Y C 0.116 175.772 175.900 -0.407 0.000 1.187 38 Y CA -0.624 57.233 58.100 -0.405 0.000 1.378 38 Y CB 0.378 38.765 38.460 -0.122 0.000 1.205 38 Y HN 0.534 nan 8.280 nan 0.000 0.441 39 S N 2.152 117.359 115.700 -0.822 0.000 2.481 39 S HA -0.123 4.347 4.470 0.000 0.000 0.231 39 S C 1.025 175.395 174.600 -0.384 0.000 0.996 39 S CA 0.797 58.694 58.200 -0.504 0.000 0.942 39 S CB -0.170 62.823 63.200 -0.345 0.000 0.768 39 S HN 0.770 nan 8.310 nan 0.000 0.520 40 N N 1.534 119.823 118.700 -0.686 0.000 3.111 40 N HA 0.081 4.821 4.740 0.000 0.000 0.302 40 N C 0.691 176.194 175.510 -0.011 0.000 1.317 40 N CA -0.112 52.733 53.050 -0.342 0.000 1.151 40 N CB -0.004 38.236 38.487 -0.412 0.000 1.456 40 N HN 0.325 nan 8.380 nan 0.000 0.547 41 K N 0.363 120.800 120.400 0.062 0.000 2.280 41 K HA -0.168 4.152 4.320 0.000 0.000 0.202 41 K C 1.662 178.360 176.600 0.163 0.000 1.047 41 K CA 1.048 57.427 56.287 0.153 0.000 0.942 41 K CB 0.126 32.703 32.500 0.128 0.000 0.739 41 K HN 0.565 nan 8.250 nan 0.000 0.457 42 E N 1.381 121.679 120.200 0.163 0.000 2.333 42 E HA -0.203 4.147 4.350 0.000 0.000 0.198 42 E C 1.660 178.152 176.600 -0.180 0.000 1.007 42 E CA 1.139 57.593 56.400 0.091 0.000 0.845 42 E CB -0.651 29.175 29.700 0.211 0.000 0.766 42 E HN 0.466 nan 8.360 nan 0.000 0.507 43 I N -0.114 120.371 120.570 -0.143 0.000 2.916 43 I HA -0.106 4.064 4.170 0.000 0.000 0.267 43 I C 2.206 178.168 176.117 -0.257 0.000 1.263 43 I CA 0.641 61.766 61.300 -0.291 0.000 1.471 43 I CB -0.961 36.943 38.000 -0.161 0.000 1.089 43 I HN 0.153 nan 8.210 nan 0.000 0.468 44 F N 0.490 120.308 119.950 -0.219 0.000 2.171 44 F HA -0.111 4.417 4.527 0.001 0.000 0.300 44 F C 1.931 177.600 175.800 -0.219 0.000 1.090 44 F CA 1.187 59.049 58.000 -0.231 0.000 1.293 44 F CB -1.005 37.824 39.000 -0.285 0.000 1.013 44 F HN 0.156 nan 8.300 nan 0.000 0.486 45 L N 1.308 121.608 121.223 -1.537 0.000 2.056 45 L HA -0.043 4.297 4.340 0.000 0.000 0.207 45 L C 2.769 179.336 176.870 -0.504 0.000 1.078 45 L CA 1.678 55.811 54.840 -1.178 0.000 0.749 45 L CB -1.093 40.312 42.059 -1.091 0.000 0.901 45 L HN 0.320 nan 8.230 nan 0.000 0.433 46 R N -0.697 119.555 120.500 -0.414 0.000 2.096 46 R HA -0.160 4.180 4.340 0.000 0.000 0.235 46 R C 1.950 178.143 176.300 -0.178 0.000 1.127 46 R CA 1.470 57.428 56.100 -0.236 0.000 0.968 46 R CB -0.063 30.095 30.300 -0.236 0.000 0.861 46 R HN 0.394 nan 8.270 nan 0.000 0.440 47 E N 0.741 120.828 120.200 -0.188 0.000 2.072 47 E HA -0.161 4.189 4.350 0.000 0.000 0.191 47 E C 2.139 178.684 176.600 -0.092 0.000 0.985 47 E CA 0.991 57.317 56.400 -0.123 0.000 0.801 47 E CB -0.182 29.451 29.700 -0.110 0.000 0.750 47 E HN 0.420 nan 8.360 nan 0.000 0.452 48 L N 0.353 121.513 121.223 -0.104 0.000 2.044 48 L HA -0.071 4.269 4.340 0.000 0.000 0.205 48 L C 2.612 179.440 176.870 -0.070 0.000 1.075 48 L CA 0.706 55.508 54.840 -0.063 0.000 0.747 48 L CB -0.451 41.581 42.059 -0.044 0.000 0.903 48 L HN 0.040 nan 8.230 nan 0.000 0.435 49 I N -0.185 120.326 120.570 -0.098 0.000 2.236 49 I HA -0.374 3.796 4.170 0.000 0.000 0.249 49 I C 2.815 178.906 176.117 -0.043 0.000 1.102 49 I CA 1.765 63.022 61.300 -0.072 0.000 1.365 49 I CB -0.232 37.721 38.000 -0.078 0.000 1.051 49 I HN 0.314 nan 8.210 nan 0.000 0.420 50 S N 0.579 116.251 115.700 -0.048 0.000 2.425 50 S HA -0.092 4.378 4.470 0.000 0.000 0.225 50 S C 1.789 176.373 174.600 -0.027 0.000 1.024 50 S CA 0.910 59.095 58.200 -0.026 0.000 0.951 50 S CB -0.193 62.985 63.200 -0.037 0.000 0.796 50 S HN 0.374 nan 8.310 nan 0.000 0.498 51 N N 1.835 120.512 118.700 -0.038 0.000 2.084 51 N HA 0.004 4.744 4.740 0.000 0.000 0.190 51 N C 1.966 177.445 175.510 -0.053 0.000 1.030 51 N CA 1.517 54.543 53.050 -0.040 0.000 0.849 51 N CB -0.978 37.492 38.487 -0.029 0.000 1.012 51 N HN 0.361 nan 8.380 nan 0.000 0.423 52 S N 0.194 115.858 115.700 -0.060 0.000 2.359 52 S HA -0.176 4.294 4.470 0.000 0.000 0.223 52 S C 2.106 176.643 174.600 -0.106 0.000 1.039 52 S CA 1.537 59.684 58.200 -0.088 0.000 1.042 52 S CB -0.587 62.559 63.200 -0.090 0.000 0.915 52 S HN 0.453 nan 8.310 nan 0.000 0.439 53 S N 1.241 116.914 115.700 -0.044 0.000 2.365 53 S HA -0.208 4.263 4.470 0.000 0.000 0.225 53 S C 1.530 176.148 174.600 0.031 0.000 1.039 53 S CA 1.795 60.014 58.200 0.032 0.000 1.033 53 S CB -0.734 62.567 63.200 0.169 0.000 0.887 53 S HN 0.417 nan 8.310 nan 0.000 0.447 54 D N 1.315 121.721 120.400 0.011 0.000 2.133 54 D HA -0.073 4.567 4.640 0.000 0.000 0.195 54 D C 2.196 178.483 176.300 -0.020 0.000 0.997 54 D CA 1.428 55.430 54.000 0.003 0.000 0.840 54 D CB -0.701 40.088 40.800 -0.018 0.000 0.947 54 D HN 0.533 nan 8.370 nan 0.000 0.452 55 A N 0.152 122.938 122.820 -0.058 0.000 1.969 55 A HA -0.085 4.235 4.320 0.000 0.000 0.218 55 A C 2.368 179.893 177.584 -0.099 0.000 1.169 55 A CA 0.821 52.814 52.037 -0.074 0.000 0.635 55 A CB -0.548 18.397 19.000 -0.092 0.000 0.810 55 A HN 0.208 nan 8.150 nan 0.000 0.445 56 L N -0.774 120.342 121.223 -0.178 0.000 2.068 56 L HA -0.111 4.229 4.340 0.000 0.000 0.204 56 L C 2.100 178.934 176.870 -0.059 0.000 1.076 56 L CA 1.055 55.717 54.840 -0.296 0.000 0.753 56 L CB -0.658 40.848 42.059 -0.922 0.000 0.910 56 L HN 0.223 nan 8.230 nan 0.000 0.439 57 D N 0.754 121.210 120.400 0.092 0.000 2.126 57 D HA -0.233 4.407 4.640 0.000 0.000 0.190 57 D C 2.132 178.503 176.300 0.119 0.000 1.001 57 D CA 1.494 55.597 54.000 0.173 0.000 0.841 57 D CB -0.160 40.721 40.800 0.136 0.000 0.949 57 D HN 0.235 nan 8.370 nan 0.000 0.446 58 K N -0.217 120.220 120.400 0.063 0.000 2.032 58 K HA -0.158 4.162 4.320 0.000 0.000 0.209 58 K C 2.180 178.829 176.600 0.081 0.000 1.048 58 K CA 0.741 57.072 56.287 0.074 0.000 0.927 58 K CB -0.247 32.273 32.500 0.033 0.000 0.712 58 K HN 0.075 nan 8.250 nan 0.000 0.441 59 I N 1.320 121.902 120.570 0.021 0.000 2.252 59 I HA -0.220 3.950 4.170 0.000 0.000 0.245 59 I C 2.344 178.481 176.117 0.033 0.000 1.102 59 I CA 1.254 62.552 61.300 -0.002 0.000 1.385 59 I CB -0.205 37.763 38.000 -0.054 0.000 1.064 59 I HN 0.042 nan 8.210 nan 0.000 0.414 60 R N -0.820 119.722 120.500 0.069 0.000 2.094 60 R HA -0.296 4.044 4.340 0.000 0.000 0.239 60 R C 2.514 178.868 176.300 0.090 0.000 1.137 60 R CA 2.343 58.499 56.100 0.093 0.000 0.943 60 R CB -0.796 29.600 30.300 0.159 0.000 0.850 60 R HN 0.467 nan 8.270 nan 0.000 0.433 61 Y N 1.389 121.706 120.300 0.029 0.000 2.145 61 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 61 Y C 1.952 177.859 175.900 0.012 0.000 1.145 61 Y CA 2.094 60.207 58.100 0.021 0.000 1.148 61 Y CB -0.116 38.356 38.460 0.020 0.000 0.981 61 Y HN 0.214 nan 8.280 nan 0.000 0.507 62 E N -0.534 119.695 120.200 0.048 0.000 2.077 62 E HA -0.207 4.143 4.350 0.000 0.000 0.193 62 E C 2.268 178.815 176.600 -0.089 0.000 0.989 62 E CA 1.627 58.008 56.400 -0.033 0.000 0.800 62 E CB -0.276 29.444 29.700 0.032 0.000 0.746 62 E HN 0.575 nan 8.360 nan 0.000 0.452 63 S N 0.557 116.223 115.700 -0.056 0.000 2.507 63 S HA -0.042 4.428 4.470 0.000 0.000 0.235 63 S C 1.947 176.498 174.600 -0.081 0.000 0.988 63 S CA 0.324 58.491 58.200 -0.055 0.000 0.944 63 S CB -0.311 62.872 63.200 -0.028 0.000 0.762 63 S HN 0.175 nan 8.310 nan 0.000 0.526 64 L N 1.620 122.761 121.223 -0.137 0.000 2.131 64 L HA -0.037 4.303 4.340 0.000 0.000 0.210 64 L C 2.622 179.406 176.870 -0.144 0.000 1.092 64 L CA 1.598 56.348 54.840 -0.150 0.000 0.759 64 L CB -0.733 41.193 42.059 -0.222 0.000 0.903 64 L HN 0.655 nan 8.230 nan 0.000 0.435 65 T N -6.083 108.372 114.554 -0.166 0.000 3.040 65 T HA 0.101 4.451 4.350 0.000 0.000 0.266 65 T C 0.074 174.729 174.700 -0.075 0.000 1.005 65 T CA -0.357 61.673 62.100 -0.116 0.000 0.906 65 T CB 0.276 69.066 68.868 -0.129 0.000 1.082 65 T HN 0.004 nan 8.240 nan 0.000 0.531 66 D N 1.937 122.296 120.400 -0.069 0.000 2.364 66 D HA 0.314 4.954 4.640 0.000 0.000 0.251 66 D C -2.134 174.143 176.300 -0.039 0.000 1.282 66 D CA -2.229 51.746 54.000 -0.043 0.000 0.927 66 D CB 1.958 42.739 40.800 -0.031 0.000 1.267 66 D HN -0.065 nan 8.370 nan 0.000 0.531 67 P HA -0.093 nan 4.420 nan 0.000 0.231 67 P C 1.029 178.316 177.300 -0.022 0.000 1.158 67 P CA 0.522 63.605 63.100 -0.029 0.000 0.763 67 P CB 0.094 31.779 31.700 -0.025 0.000 0.805 68 S N -0.293 115.395 115.700 -0.020 0.000 2.489 68 S HA -0.004 4.466 4.470 0.000 0.000 0.228 68 S C 1.676 176.265 174.600 -0.018 0.000 0.995 68 S CA 0.298 58.489 58.200 -0.016 0.000 0.934 68 S CB -0.669 62.524 63.200 -0.011 0.000 0.771 68 S HN 0.186 nan 8.310 nan 0.000 0.522 69 K N 1.206 121.592 120.400 -0.024 0.000 2.365 69 K HA 0.159 4.479 4.320 0.000 0.000 0.199 69 K C 1.123 177.702 176.600 -0.035 0.000 1.045 69 K CA 0.561 56.829 56.287 -0.032 0.000 0.962 69 K CB -0.385 32.091 32.500 -0.040 0.000 0.759 69 K HN 0.450 nan 8.250 nan 0.000 0.469 70 L N 1.178 122.385 121.223 -0.027 0.000 2.645 70 L HA -0.009 4.331 4.340 0.000 0.000 0.234 70 L C 0.731 177.590 176.870 -0.018 0.000 1.165 70 L CA 0.005 54.831 54.840 -0.022 0.000 0.944 70 L CB -0.242 41.807 42.059 -0.016 0.000 1.149 70 L HN 0.001 nan 8.230 nan 0.000 0.446 71 D N -0.038 120.351 120.400 -0.018 0.000 2.149 71 D HA -0.119 4.521 4.640 0.000 0.000 0.201 71 D C 2.110 178.403 176.300 -0.012 0.000 0.972 71 D CA 1.210 55.203 54.000 -0.013 0.000 0.835 71 D CB 0.177 40.971 40.800 -0.010 0.000 0.966 71 D HN 0.242 nan 8.370 nan 0.000 0.476 72 S N -0.730 114.961 115.700 -0.015 0.000 2.720 72 S HA 0.390 4.861 4.470 0.000 0.000 0.222 72 S C 0.882 175.476 174.600 -0.009 0.000 0.958 72 S CA 0.105 58.298 58.200 -0.013 0.000 0.943 72 S CB 0.152 63.342 63.200 -0.018 0.000 0.779 72 S HN 0.252 nan 8.310 nan 0.000 0.526 73 G N 0.582 109.375 108.800 -0.010 0.000 2.196 73 G HA2 0.153 4.113 3.960 0.000 0.000 0.215 73 G HA3 0.153 4.113 3.960 0.000 0.000 0.215 73 G C -0.290 174.603 174.900 -0.011 0.000 1.640 73 G CA -0.923 44.174 45.100 -0.006 0.000 0.946 73 G HN 0.098 nan 8.290 nan 0.000 0.710 74 K N 0.101 120.491 120.400 -0.017 0.000 2.323 74 K HA 0.101 4.421 4.320 0.000 0.000 0.197 74 K C 0.705 177.290 176.600 -0.024 0.000 1.043 74 K CA 0.421 56.697 56.287 -0.018 0.000 0.997 74 K CB 0.466 32.955 32.500 -0.018 0.000 0.807 74 K HN 0.664 nan 8.250 nan 0.000 0.497 75 E N 1.732 121.898 120.200 -0.056 0.000 2.316 75 E HA 0.150 4.500 4.350 0.000 0.000 0.275 75 E C -0.691 175.899 176.600 -0.017 0.000 1.029 75 E CA -0.078 56.259 56.400 -0.104 0.000 0.871 75 E CB 0.914 30.418 29.700 -0.328 0.000 1.022 75 E HN 0.065 nan 8.360 nan 0.000 0.418 76 L N 4.865 126.113 121.223 0.043 0.000 2.277 76 L HA 0.416 4.756 4.340 0.000 0.000 0.284 76 L C -0.097 176.885 176.870 0.187 0.000 1.028 76 L CA -0.392 54.492 54.840 0.074 0.000 0.835 76 L CB -0.284 41.824 42.059 0.083 0.000 1.215 76 L HN 0.738 nan 8.230 nan 0.000 0.425 77 H N 1.855 120.895 119.070 -0.050 0.000 2.948 77 H HA 0.720 5.276 4.556 -0.000 0.000 0.315 77 H C -1.356 173.951 175.328 -0.034 0.000 1.360 77 H CA -1.225 54.825 56.048 0.004 0.000 1.125 77 H CB 1.790 31.585 29.762 0.056 0.000 1.844 77 H HN 0.282 nan 8.280 nan 0.000 0.529 78 I N 1.476 121.969 120.570 -0.128 0.000 2.436 78 I HA 0.288 4.458 4.170 0.000 0.000 0.289 78 I C -1.034 174.962 176.117 -0.202 0.000 1.010 78 I CA -0.550 60.638 61.300 -0.186 0.000 1.098 78 I CB 1.828 39.784 38.000 -0.074 0.000 1.266 78 I HN 0.565 nan 8.210 nan 0.000 0.434 79 N N 6.640 125.182 118.700 -0.264 0.000 2.361 79 N HA 0.663 5.403 4.740 0.000 0.000 0.302 79 N C -1.332 174.028 175.510 -0.250 0.000 1.074 79 N CA -0.774 52.148 53.050 -0.213 0.000 0.850 79 N CB 2.194 40.499 38.487 -0.304 0.000 1.228 79 N HN 0.371 nan 8.380 nan 0.000 0.491 80 L N 2.972 124.077 121.223 -0.197 0.000 2.298 80 L HA 0.557 4.898 4.340 0.000 0.000 0.284 80 L C -0.791 175.925 176.870 -0.257 0.000 1.013 80 L CA -0.552 54.185 54.840 -0.172 0.000 0.824 80 L CB 0.863 42.886 42.059 -0.061 0.000 1.221 80 L HN 0.440 nan 8.230 nan 0.000 0.418 81 I N 5.138 125.520 120.570 -0.312 0.000 2.420 81 I HA 0.355 4.525 4.170 0.000 0.000 0.282 81 I C -2.371 173.676 176.117 -0.117 0.000 1.019 81 I CA -1.833 59.277 61.300 -0.317 0.000 1.130 81 I CB 1.974 39.681 38.000 -0.488 0.000 1.262 81 I HN 0.314 nan 8.210 nan 0.000 0.454 82 P HA 0.207 nan 4.420 nan 0.000 0.288 82 P C -1.094 176.217 177.300 0.017 0.000 1.267 82 P CA -0.480 62.625 63.100 0.009 0.000 0.815 82 P CB 1.391 33.116 31.700 0.042 0.000 0.989 83 N N 2.581 121.286 118.700 0.009 0.000 2.549 83 N HA 0.102 4.842 4.740 0.000 0.000 0.281 83 N C 0.616 176.138 175.510 0.021 0.000 1.084 83 N CA -0.349 52.712 53.050 0.019 0.000 0.862 83 N CB 1.176 39.670 38.487 0.011 0.000 1.333 83 N HN 0.148 nan 8.380 nan 0.000 0.523 84 K N 1.830 122.246 120.400 0.026 0.000 2.148 84 K HA -0.092 4.229 4.320 0.000 0.000 0.204 84 K C 1.178 177.793 176.600 0.025 0.000 1.050 84 K CA 1.205 57.506 56.287 0.024 0.000 0.942 84 K CB 0.358 32.872 32.500 0.023 0.000 0.724 84 K HN 0.612 nan 8.250 nan 0.000 0.446 85 Q N 0.506 120.322 119.800 0.026 0.000 2.079 85 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 85 Q C 1.107 177.126 176.000 0.033 0.000 0.974 85 Q CA 1.403 57.222 55.803 0.028 0.000 0.840 85 Q CB 0.148 28.903 28.738 0.028 0.000 0.898 85 Q HN 0.199 nan 8.270 nan 0.000 0.430 86 D N -0.454 119.966 120.400 0.034 0.000 2.349 86 D HA 0.021 4.661 4.640 0.000 0.000 0.215 86 D C -0.238 176.094 176.300 0.053 0.000 1.016 86 D CA 0.138 54.167 54.000 0.049 0.000 0.870 86 D CB 0.167 40.993 40.800 0.044 0.000 0.917 86 D HN 0.043 nan 8.370 nan 0.000 0.524 87 R N 0.726 121.247 120.500 0.035 0.000 3.264 87 R HA -0.159 4.181 4.340 0.000 0.000 0.251 87 R C -0.919 175.386 176.300 0.008 0.000 0.971 87 R CA 0.922 57.040 56.100 0.030 0.000 0.658 87 R CB -2.172 28.154 30.300 0.044 0.000 1.095 87 R HN 0.324 nan 8.270 nan 0.000 0.443 88 T N -1.865 112.673 114.554 -0.026 0.000 2.876 88 T HA 0.623 4.973 4.350 0.000 0.000 0.289 88 T C -0.507 174.147 174.700 -0.076 0.000 1.014 88 T CA -1.123 60.915 62.100 -0.104 0.000 0.986 88 T CB 2.333 71.101 68.868 -0.167 0.000 1.021 88 T HN 0.145 nan 8.240 nan 0.000 0.458 89 L N 2.325 123.492 121.223 -0.094 0.000 2.325 89 L HA 0.669 5.010 4.340 0.000 0.000 0.281 89 L C -0.530 176.288 176.870 -0.087 0.000 1.004 89 L CA -0.044 54.766 54.840 -0.050 0.000 0.823 89 L CB 1.801 43.880 42.059 0.033 0.000 1.236 89 L HN 0.948 nan 8.230 nan 0.000 0.415 90 T N 6.241 120.731 114.554 -0.107 0.000 2.779 90 T HA 0.588 4.938 4.350 0.000 0.000 0.280 90 T C -0.389 174.230 174.700 -0.135 0.000 0.987 90 T CA -0.077 61.946 62.100 -0.128 0.000 0.966 90 T CB 0.826 69.604 68.868 -0.150 0.000 0.933 90 T HN 0.298 nan 8.240 nan 0.000 0.442 91 I N 3.933 124.442 120.570 -0.102 0.000 2.330 91 I HA 0.311 4.481 4.170 0.000 0.000 0.286 91 I C -0.193 175.852 176.117 -0.120 0.000 1.025 91 I CA -0.485 60.750 61.300 -0.109 0.000 1.197 91 I CB 1.104 39.062 38.000 -0.070 0.000 1.358 91 I HN 0.326 nan 8.210 nan 0.000 0.467 92 V N 5.757 125.571 119.914 -0.168 0.000 2.427 92 V HA 0.551 4.671 4.120 0.000 0.000 0.286 92 V C -0.434 175.550 176.094 -0.183 0.000 1.034 92 V CA -0.623 61.579 62.300 -0.164 0.000 0.893 92 V CB 1.574 33.279 31.823 -0.196 0.000 0.982 92 V HN 0.836 nan 8.190 nan 0.000 0.452 93 D N 1.321 121.633 120.400 -0.147 0.000 2.527 93 D HA 0.468 5.108 4.640 0.000 0.000 0.233 93 D C 0.274 176.507 176.300 -0.111 0.000 1.063 93 D CA -0.527 53.379 54.000 -0.158 0.000 0.880 93 D CB 1.826 42.536 40.800 -0.150 0.000 1.457 93 D HN 0.502 nan 8.370 nan 0.000 0.475 94 T N -1.287 113.221 114.554 -0.076 0.000 3.268 94 T HA 0.483 4.833 4.350 0.000 0.000 0.244 94 T C 0.965 175.621 174.700 -0.073 0.000 0.915 94 T CA -0.555 61.530 62.100 -0.024 0.000 0.935 94 T CB -0.427 68.490 68.868 0.082 0.000 1.110 94 T HN 0.524 nan 8.240 nan 0.000 0.573 95 G N 1.003 109.737 108.800 -0.111 0.000 2.486 95 G HA2 0.397 4.358 3.960 0.000 0.000 0.272 95 G HA3 0.397 4.358 3.960 0.000 0.000 0.272 95 G C 0.782 175.621 174.900 -0.102 0.000 1.426 95 G CA -0.673 44.352 45.100 -0.124 0.000 1.058 95 G HN 0.446 nan 8.290 nan 0.000 0.531 96 I N -0.103 120.408 120.570 -0.098 0.000 2.830 96 I HA 0.210 4.380 4.170 0.000 0.000 0.263 96 I C 1.395 177.429 176.117 -0.139 0.000 1.230 96 I CA 1.506 62.725 61.300 -0.136 0.000 1.480 96 I CB -0.612 37.336 38.000 -0.087 0.000 1.095 96 I HN 0.972 nan 8.210 nan 0.000 0.455 97 G N 0.830 109.605 108.800 -0.040 0.000 2.855 97 G HA2 -0.267 3.693 3.960 0.000 0.000 0.352 97 G HA3 -0.267 3.693 3.960 0.000 0.000 0.352 97 G C -0.453 174.542 174.900 0.157 0.000 1.415 97 G CA -0.147 44.976 45.100 0.037 0.000 0.871 97 G HN 0.249 nan 8.290 nan 0.000 0.543 98 M N 0.630 120.307 119.600 0.129 0.000 2.591 98 M HA 0.549 5.029 4.480 0.000 0.000 0.306 98 M C 0.867 177.201 176.300 0.058 0.000 1.190 98 M CA -0.381 54.958 55.300 0.064 0.000 0.889 98 M CB 2.564 35.126 32.600 -0.064 0.000 1.728 98 M HN 1.052 nan 8.290 nan 0.000 0.458 99 T N -2.288 112.205 114.554 -0.101 0.000 2.824 99 T HA 0.328 4.678 4.350 0.000 0.000 0.277 99 T C 0.893 175.518 174.700 -0.124 0.000 0.975 99 T CA -0.736 61.318 62.100 -0.077 0.000 0.966 99 T CB 1.319 70.065 68.868 -0.202 0.000 1.054 99 T HN 0.757 nan 8.240 nan 0.000 0.533 100 K N 0.061 120.308 120.400 -0.254 0.000 2.103 100 K HA -0.133 4.187 4.320 0.000 0.000 0.207 100 K C 2.441 178.860 176.600 -0.302 0.000 1.048 100 K CA 1.373 57.322 56.287 -0.564 0.000 0.930 100 K CB -0.804 31.240 32.500 -0.760 0.000 0.716 100 K HN 0.721 nan 8.250 nan 0.000 0.444 101 A N 1.603 124.303 122.820 -0.201 0.000 1.877 101 A HA -0.199 4.121 4.320 0.000 0.000 0.216 101 A C 1.685 179.178 177.584 -0.152 0.000 1.186 101 A CA 1.932 53.879 52.037 -0.149 0.000 0.620 101 A CB -0.532 18.405 19.000 -0.104 0.000 0.822 101 A HN 0.320 nan 8.150 nan 0.000 0.443 102 D N 0.140 120.446 120.400 -0.157 0.000 2.106 102 D HA -0.165 4.475 4.640 0.000 0.000 0.191 102 D C 1.995 178.172 176.300 -0.204 0.000 0.997 102 D CA 1.199 55.103 54.000 -0.160 0.000 0.834 102 D CB -0.489 40.221 40.800 -0.149 0.000 0.956 102 D HN 0.413 nan 8.370 nan 0.000 0.448 103 L N 0.491 121.585 121.223 -0.215 0.000 1.990 103 L HA -0.211 4.129 4.340 0.000 0.000 0.213 103 L C 2.618 179.331 176.870 -0.261 0.000 1.072 103 L CA 1.038 55.722 54.840 -0.259 0.000 0.755 103 L CB -0.328 41.655 42.059 -0.128 0.000 0.889 103 L HN 0.050 nan 8.230 nan 0.000 0.432 104 I N -0.511 119.936 120.570 -0.204 0.000 2.315 104 I HA -0.248 3.923 4.170 0.000 0.000 0.248 104 I C 0.684 176.717 176.117 -0.139 0.000 1.117 104 I CA 0.798 61.974 61.300 -0.207 0.000 1.404 104 I CB -0.296 37.510 38.000 -0.324 0.000 1.071 104 I HN 0.232 nan 8.210 nan 0.000 0.419 105 N N 2.839 121.462 118.700 -0.128 0.000 3.103 105 N HA 0.009 4.749 4.740 0.000 0.000 0.305 105 N C -0.643 174.815 175.510 -0.087 0.000 1.232 105 N CA 0.159 53.164 53.050 -0.075 0.000 1.190 105 N CB -0.656 37.789 38.487 -0.070 0.000 1.461 105 N HN 0.146 nan 8.380 nan 0.000 0.538 106 N N 1.539 120.195 118.700 -0.073 0.000 2.686 106 N HA -0.229 4.511 4.740 0.000 0.000 0.261 106 N C -0.630 174.745 175.510 -0.225 0.000 1.001 106 N CA 0.408 53.431 53.050 -0.046 0.000 0.764 106 N CB -1.035 37.509 38.487 0.096 0.000 0.898 106 N HN 0.422 nan 8.380 nan 0.000 0.544 107 L N -1.697 119.260 121.223 -0.443 0.000 3.954 107 L HA -0.273 4.067 4.340 0.000 0.000 0.462 107 L C 1.463 178.122 176.870 -0.351 0.000 1.195 107 L CA 1.354 55.854 54.840 -0.567 0.000 0.739 107 L CB -2.126 39.312 42.059 -1.034 0.000 1.599 107 L HN 0.711 nan 8.230 nan 0.000 0.838 108 G N -2.192 106.475 108.800 -0.223 0.000 2.148 108 G HA2 -0.299 3.661 3.960 0.000 0.000 0.254 108 G HA3 -0.299 3.661 3.960 0.000 0.000 0.254 108 G C 0.424 175.265 174.900 -0.099 0.000 0.981 108 G CA 0.439 45.452 45.100 -0.145 0.000 0.670 108 G HN 0.621 nan 8.290 nan 0.000 0.528 109 T N 0.170 114.672 114.554 -0.086 0.000 2.929 109 T HA 0.557 4.907 4.350 0.000 0.000 0.284 109 T C 1.292 175.999 174.700 0.011 0.000 1.014 109 T CA -0.104 61.983 62.100 -0.022 0.000 1.051 109 T CB 0.590 69.474 68.868 0.027 0.000 1.028 109 T HN 0.835 nan 8.240 nan 0.000 0.485 110 I N 1.707 122.293 120.570 0.027 0.000 3.078 110 I HA 0.430 4.600 4.170 0.000 0.000 0.296 110 I C 1.606 177.754 176.117 0.051 0.000 1.195 110 I CA -0.444 60.876 61.300 0.034 0.000 1.542 110 I CB -0.414 37.606 38.000 0.033 0.000 1.414 110 I HN 0.529 nan 8.210 nan 0.000 0.598 111 A N 2.244 125.100 122.820 0.060 0.000 1.978 111 A HA -0.219 4.101 4.320 0.000 0.000 0.220 111 A C 2.418 180.010 177.584 0.014 0.000 1.170 111 A CA 1.887 53.956 52.037 0.053 0.000 0.636 111 A CB -0.307 18.729 19.000 0.059 0.000 0.810 111 A HN 0.696 nan 8.150 nan 0.000 0.448 112 K N 0.398 120.812 120.400 0.022 0.000 1.973 112 K HA -0.162 4.158 4.320 0.000 0.000 0.212 112 K C 2.248 178.854 176.600 0.010 0.000 1.047 112 K CA 2.068 58.362 56.287 0.013 0.000 0.937 112 K CB -0.314 32.200 32.500 0.023 0.000 0.721 112 K HN 0.536 nan 8.250 nan 0.000 0.440 113 S N -0.246 115.466 115.700 0.019 0.000 2.423 113 S HA -0.042 4.429 4.470 0.000 0.000 0.231 113 S C 2.152 176.768 174.600 0.027 0.000 1.014 113 S CA 0.795 59.005 58.200 0.018 0.000 0.965 113 S CB -0.696 62.519 63.200 0.024 0.000 0.785 113 S HN 0.540 nan 8.310 nan 0.000 0.495 114 G N 1.794 110.626 108.800 0.054 0.000 2.433 114 G HA2 -0.156 3.804 3.960 0.000 0.000 0.216 114 G HA3 -0.156 3.804 3.960 0.000 0.000 0.216 114 G C 1.469 176.411 174.900 0.069 0.000 1.186 114 G CA 1.372 46.531 45.100 0.097 0.000 0.779 114 G HN 0.515 nan 8.290 nan 0.000 0.543 115 T N 0.594 115.174 114.554 0.043 0.000 2.849 115 T HA -0.102 4.248 4.350 0.000 0.000 0.270 115 T C 2.209 176.898 174.700 -0.019 0.000 1.066 115 T CA 1.640 63.763 62.100 0.038 0.000 1.130 115 T CB -0.098 68.753 68.868 -0.028 0.000 0.864 115 T HN 0.532 nan 8.240 nan 0.000 0.481 116 K N 1.357 121.729 120.400 -0.047 0.000 2.029 116 K HA 0.153 4.473 4.320 0.000 0.000 0.205 116 K C 2.595 179.108 176.600 -0.144 0.000 1.042 116 K CA 1.161 57.397 56.287 -0.084 0.000 0.949 116 K CB -0.584 31.884 32.500 -0.054 0.000 0.740 116 K HN 0.185 nan 8.250 nan 0.000 0.442 117 A N 1.619 124.354 122.820 -0.143 0.000 1.896 117 A HA -0.228 4.093 4.320 0.000 0.000 0.220 117 A C 2.116 179.330 177.584 -0.617 0.000 1.206 117 A CA 1.931 53.807 52.037 -0.267 0.000 0.647 117 A CB -1.115 17.808 19.000 -0.128 0.000 0.828 117 A HN 0.555 nan 8.150 nan 0.000 0.455 118 F N -0.270 119.156 119.950 -0.873 0.000 2.069 118 F HA -0.138 4.389 4.527 0.000 0.000 0.298 118 F C 2.290 177.816 175.800 -0.457 0.000 1.113 118 F CA 2.063 59.499 58.000 -0.939 0.000 1.214 118 F CB -0.613 38.175 39.000 -0.353 0.000 0.978 118 F HN 0.198 nan 8.300 nan 0.000 0.474 119 M N -0.113 119.244 119.600 -0.404 0.000 2.358 119 M HA -0.191 4.289 4.480 0.000 0.000 0.264 119 M C 1.988 178.088 176.300 -0.334 0.000 1.064 119 M CA 1.489 56.528 55.300 -0.436 0.000 1.093 119 M CB -0.277 32.167 32.600 -0.260 0.000 1.401 119 M HN 0.188 nan 8.290 nan 0.000 0.440 120 E N -0.614 119.415 120.200 -0.285 0.000 2.158 120 E HA -0.080 4.270 4.350 0.000 0.000 0.191 120 E C 1.969 178.454 176.600 -0.192 0.000 0.982 120 E CA 0.917 57.196 56.400 -0.201 0.000 0.823 120 E CB 0.008 29.612 29.700 -0.160 0.000 0.766 120 E HN 0.529 nan 8.360 nan 0.000 0.468 121 A N 0.909 123.571 122.820 -0.263 0.000 1.969 121 A HA -0.114 4.206 4.320 0.000 0.000 0.218 121 A C 2.045 179.561 177.584 -0.113 0.000 1.169 121 A CA 0.747 52.714 52.037 -0.118 0.000 0.635 121 A CB -0.409 18.593 19.000 0.002 0.000 0.810 121 A HN 0.109 nan 8.150 nan 0.000 0.445 122 L N -1.255 119.796 121.223 -0.286 0.000 1.937 122 L HA -0.255 4.085 4.340 0.000 0.000 0.213 122 L C 3.324 180.105 176.870 -0.149 0.000 1.077 122 L CA 1.931 56.614 54.840 -0.261 0.000 0.758 122 L CB -1.447 40.355 42.059 -0.429 0.000 0.888 122 L HN 0.578 nan 8.230 nan 0.000 0.433 123 Q N 0.343 120.048 119.800 -0.160 0.000 2.129 123 Q HA -0.340 4.000 4.340 0.000 0.000 0.218 123 Q C 1.919 177.884 176.000 -0.059 0.000 1.040 123 Q CA 2.708 58.452 55.803 -0.098 0.000 0.913 123 Q CB -1.704 26.976 28.738 -0.096 0.000 1.030 123 Q HN 0.659 nan 8.270 nan 0.000 0.419 124 A N -0.458 122.332 122.820 -0.050 0.000 2.346 124 A HA 0.498 4.818 4.320 0.000 0.000 0.242 124 A C 1.687 179.274 177.584 0.004 0.000 1.323 124 A CA 1.036 53.063 52.037 -0.017 0.000 0.940 124 A CB -1.048 17.947 19.000 -0.008 0.000 0.943 124 A HN 2.182 nan 8.150 nan 0.000 0.501 125 G N -1.998 106.802 108.800 -0.000 0.000 2.203 125 G HA2 0.188 4.148 3.960 0.000 0.000 0.231 125 G HA3 0.188 4.148 3.960 0.000 0.000 0.231 125 G C 0.218 175.148 174.900 0.051 0.000 1.058 125 G CA 0.161 45.275 45.100 0.024 0.000 0.781 125 G HN 1.563 nan 8.290 nan 0.000 0.496 126 A N -0.326 122.527 122.820 0.055 0.000 2.269 126 A HA 0.879 5.199 4.320 0.000 0.000 0.327 126 A C 0.227 177.870 177.584 0.099 0.000 1.112 126 A CA 0.218 52.324 52.037 0.115 0.000 0.865 126 A CB 1.149 20.266 19.000 0.196 0.000 1.227 126 A HN 0.860 nan 8.150 nan 0.000 0.498 127 D N -1.019 119.468 120.400 0.144 0.000 2.585 127 D HA 0.324 4.964 4.640 0.000 0.000 0.254 127 D C 0.633 176.992 176.300 0.099 0.000 1.067 127 D CA -0.628 53.435 54.000 0.105 0.000 1.090 127 D CB 0.689 41.592 40.800 0.171 0.000 1.408 127 D HN 0.262 nan 8.370 nan 0.000 0.554 128 I N 0.452 120.917 120.570 -0.174 0.000 2.423 128 I HA -0.288 3.882 4.170 0.000 0.000 0.254 128 I C 2.362 178.430 176.117 -0.081 0.000 1.151 128 I CA 1.699 62.890 61.300 -0.182 0.000 1.421 128 I CB -0.222 37.321 38.000 -0.761 0.000 1.079 128 I HN 0.483 nan 8.210 nan 0.000 0.431 129 S N 0.521 116.198 115.700 -0.038 0.000 2.469 129 S HA -0.157 4.313 4.470 0.000 0.000 0.238 129 S C 1.759 176.362 174.600 0.006 0.000 0.998 129 S CA 0.953 59.179 58.200 0.044 0.000 0.957 129 S CB -0.357 62.936 63.200 0.154 0.000 0.764 129 S HN 0.454 nan 8.310 nan 0.000 0.514 130 M N 0.559 120.194 119.600 0.059 0.000 2.495 130 M HA 0.380 4.860 4.480 0.000 0.000 0.237 130 M C 1.706 177.913 176.300 -0.155 0.000 1.131 130 M CA 0.073 55.380 55.300 0.011 0.000 1.032 130 M CB -0.277 32.418 32.600 0.158 0.000 1.513 130 M HN 0.364 nan 8.290 nan 0.000 0.488 131 I N 0.597 120.965 120.570 -0.336 0.000 2.185 131 I HA -0.293 3.877 4.170 0.000 0.000 0.246 131 I C 2.157 178.006 176.117 -0.446 0.000 1.088 131 I CA 1.915 62.705 61.300 -0.849 0.000 1.347 131 I CB -0.222 37.384 38.000 -0.656 0.000 1.041 131 I HN 0.386 nan 8.210 nan 0.000 0.415 132 G N -0.500 108.124 108.800 -0.293 0.000 2.442 132 G HA2 -0.304 3.656 3.960 0.000 0.000 0.219 132 G HA3 -0.304 3.656 3.960 0.000 0.000 0.219 132 G C 1.454 176.178 174.900 -0.293 0.000 1.141 132 G CA 0.741 45.707 45.100 -0.224 0.000 0.763 132 G HN 0.538 nan 8.290 nan 0.000 0.554 133 Q N -0.777 118.745 119.800 -0.463 0.000 2.325 133 Q HA -0.111 4.230 4.340 0.000 0.000 0.211 133 Q C 1.187 176.700 176.000 -0.811 0.000 0.988 133 Q CA 1.024 56.410 55.803 -0.695 0.000 0.887 133 Q CB -0.175 27.995 28.738 -0.946 0.000 0.915 133 Q HN 0.664 nan 8.270 nan 0.000 0.440 134 F N -1.900 117.988 119.950 -0.104 0.000 2.639 134 F HA 0.356 4.884 4.527 0.001 0.000 0.302 134 F C 1.276 177.048 175.800 -0.046 0.000 1.097 134 F CA 0.218 58.185 58.000 -0.056 0.000 1.294 134 F CB 0.798 39.785 39.000 -0.023 0.000 1.027 134 F HN 0.004 nan 8.300 nan 0.000 0.550 135 G N 0.719 109.534 108.800 0.024 0.000 2.141 135 G HA2 -0.248 3.712 3.960 0.000 0.000 0.242 135 G HA3 -0.248 3.712 3.960 0.000 0.000 0.242 135 G C 0.468 175.410 174.900 0.071 0.000 0.982 135 G CA 0.396 45.514 45.100 0.030 0.000 0.662 135 G HN 0.660 nan 8.290 nan 0.000 0.527 136 V N -2.500 117.460 119.914 0.076 0.000 2.991 136 V HA 0.712 4.832 4.120 0.000 0.000 0.355 136 V C 1.792 177.970 176.094 0.139 0.000 1.384 136 V CA 0.978 63.393 62.300 0.192 0.000 1.171 136 V CB 0.061 31.998 31.823 0.189 0.000 1.190 136 V HN 0.830 nan 8.190 nan 0.000 0.540 137 G N 0.661 109.472 108.800 0.019 0.000 2.462 137 G HA2 -0.274 3.686 3.960 0.000 0.000 0.220 137 G HA3 -0.274 3.686 3.960 0.000 0.000 0.220 137 G C 1.110 176.004 174.900 -0.010 0.000 1.121 137 G CA 1.200 46.278 45.100 -0.036 0.000 0.758 137 G HN 0.620 nan 8.290 nan 0.000 0.559 138 F N 1.171 121.048 119.950 -0.123 0.000 2.115 138 F HA -0.199 4.328 4.527 -0.000 0.000 0.300 138 F C 2.170 177.829 175.800 -0.235 0.000 1.092 138 F CA 1.353 59.194 58.000 -0.265 0.000 1.245 138 F CB -0.267 38.434 39.000 -0.499 0.000 0.995 138 F HN 0.259 nan 8.300 nan 0.000 0.481 139 Y N 0.245 120.483 120.300 -0.102 0.000 2.616 139 Y HA -0.047 4.503 4.550 0.000 0.000 0.296 139 Y C 2.586 178.444 175.900 -0.069 0.000 1.154 139 Y CA 0.638 58.694 58.100 -0.073 0.000 1.325 139 Y CB -1.022 37.469 38.460 0.052 0.000 1.007 139 Y HN 0.197 nan 8.280 nan 0.000 0.542 140 S N -0.502 115.175 115.700 -0.038 0.000 2.595 140 S HA -0.048 4.422 4.470 0.000 0.000 0.235 140 S C 1.987 176.525 174.600 -0.103 0.000 0.974 140 S CA 0.449 58.631 58.200 -0.030 0.000 0.942 140 S CB -0.348 62.839 63.200 -0.022 0.000 0.766 140 S HN 0.388 nan 8.310 nan 0.000 0.536 141 A N 0.765 123.405 122.820 -0.299 0.000 1.968 141 A HA 0.118 4.438 4.320 0.000 0.000 0.217 141 A C 1.642 178.918 177.584 -0.513 0.000 1.169 141 A CA 0.731 52.477 52.037 -0.484 0.000 0.638 141 A CB -0.933 17.619 19.000 -0.746 0.000 0.812 141 A HN 0.623 nan 8.150 nan 0.000 0.446 142 Y N 0.235 120.413 120.300 -0.203 0.000 2.639 142 Y HA 0.001 4.551 4.550 0.001 0.000 0.297 142 Y C 1.851 177.693 175.900 -0.096 0.000 1.151 142 Y CA 0.500 58.534 58.100 -0.109 0.000 1.335 142 Y CB -0.524 37.917 38.460 -0.032 0.000 0.994 142 Y HN 0.213 nan 8.280 nan 0.000 0.548 143 L N -0.699 120.505 121.223 -0.031 0.000 2.131 143 L HA -0.173 4.167 4.340 0.000 0.000 0.210 143 L C 1.977 178.771 176.870 -0.127 0.000 1.092 143 L CA 1.435 56.251 54.840 -0.039 0.000 0.759 143 L CB -0.403 41.648 42.059 -0.014 0.000 0.903 143 L HN 0.304 nan 8.230 nan 0.000 0.435 144 V N -5.213 114.507 119.914 -0.322 0.000 3.612 144 V HA 0.471 4.591 4.120 0.000 0.000 0.268 144 V C 0.724 176.649 176.094 -0.282 0.000 1.365 144 V CA 0.017 62.100 62.300 -0.361 0.000 1.044 144 V CB 0.049 31.415 31.823 -0.762 0.000 0.820 144 V HN 0.104 nan 8.190 nan 0.000 0.444 145 A N 1.545 124.178 122.820 -0.312 0.000 2.317 145 A HA 0.662 4.982 4.320 0.000 0.000 0.327 145 A C 0.919 178.450 177.584 -0.088 0.000 1.178 145 A CA 0.135 52.028 52.037 -0.240 0.000 0.817 145 A CB 1.074 19.842 19.000 -0.386 0.000 1.189 145 A HN 0.557 nan 8.150 nan 0.000 0.489 146 E N 1.694 121.900 120.200 0.010 0.000 2.299 146 E HA 0.051 4.401 4.350 0.000 0.000 0.193 146 E C 0.432 177.123 176.600 0.153 0.000 0.998 146 E CA 0.682 57.140 56.400 0.096 0.000 0.851 146 E CB 0.203 29.947 29.700 0.072 0.000 0.795 146 E HN 0.469 nan 8.360 nan 0.000 0.492 147 K N 0.743 121.216 120.400 0.122 0.000 2.525 147 K HA 0.382 4.702 4.320 0.000 0.000 0.254 147 K C -1.869 174.861 176.600 0.217 0.000 0.934 147 K CA -0.693 55.699 56.287 0.175 0.000 0.802 147 K CB 2.651 35.153 32.500 0.003 0.000 1.295 147 K HN -0.047 nan 8.250 nan 0.000 0.433 148 V N 2.565 122.624 119.914 0.243 0.000 2.555 148 V HA 0.479 4.599 4.120 0.000 0.000 0.302 148 V C -0.595 175.782 176.094 0.471 0.000 1.038 148 V CA -0.582 61.875 62.300 0.262 0.000 0.887 148 V CB 1.947 33.844 31.823 0.123 0.000 0.991 148 V HN 0.860 nan 8.190 nan 0.000 0.434 149 T N 3.784 118.585 114.554 0.411 0.000 2.824 149 T HA 0.596 4.946 4.350 0.000 0.000 0.282 149 T C -0.598 174.311 174.700 0.349 0.000 0.993 149 T CA -0.433 61.915 62.100 0.414 0.000 0.967 149 T CB 1.713 70.793 68.868 0.353 0.000 0.960 149 T HN 0.336 nan 8.240 nan 0.000 0.441 150 V N 5.050 125.214 119.914 0.416 0.000 2.350 150 V HA 0.424 4.544 4.120 0.000 0.000 0.285 150 V C -0.394 175.814 176.094 0.190 0.000 1.014 150 V CA -0.887 61.545 62.300 0.221 0.000 0.831 150 V CB 1.125 32.992 31.823 0.072 0.000 1.000 150 V HN 0.748 nan 8.190 nan 0.000 0.433 151 I N 3.892 124.534 120.570 0.120 0.000 2.321 151 I HA 0.492 4.662 4.170 0.000 0.000 0.291 151 I C 0.252 176.410 176.117 0.069 0.000 0.998 151 I CA 0.205 61.570 61.300 0.108 0.000 1.227 151 I CB 1.368 39.414 38.000 0.076 0.000 1.368 151 I HN 0.559 nan 8.210 nan 0.000 0.466 152 T N 5.774 120.383 114.554 0.091 0.000 2.900 152 T HA 0.545 4.895 4.350 0.000 0.000 0.295 152 T C -0.884 173.872 174.700 0.092 0.000 1.044 152 T CA -0.657 61.484 62.100 0.069 0.000 0.995 152 T CB 1.856 70.755 68.868 0.052 0.000 1.072 152 T HN 0.617 nan 8.240 nan 0.000 0.473 153 K N 2.721 123.162 120.400 0.069 0.000 2.578 153 K HA 0.423 4.743 4.320 0.000 0.000 0.250 153 K C -1.463 175.199 176.600 0.104 0.000 0.955 153 K CA -0.759 55.573 56.287 0.075 0.000 0.825 153 K CB 0.775 33.290 32.500 0.026 0.000 1.151 153 K HN 0.670 nan 8.250 nan 0.000 0.432 154 H N 3.651 122.742 119.070 0.034 0.000 2.499 154 H HA 0.340 4.896 4.556 0.000 0.000 0.340 154 H C 0.161 175.503 175.328 0.022 0.000 1.148 154 H CA -0.323 55.739 56.048 0.023 0.000 1.215 154 H CB 1.555 31.336 29.762 0.032 0.000 1.529 154 H HN 0.715 nan 8.280 nan 0.000 0.510 155 N N 2.367 121.055 118.700 -0.019 0.000 2.132 155 N HA -0.171 4.570 4.740 0.000 0.000 0.191 155 N C 0.481 176.101 175.510 0.183 0.000 1.015 155 N CA 1.280 54.367 53.050 0.061 0.000 0.864 155 N CB 0.021 38.497 38.487 -0.018 0.000 1.006 155 N HN 0.626 nan 8.380 nan 0.000 0.430 156 D N 0.227 120.863 120.400 0.393 0.000 2.371 156 D HA 0.012 4.652 4.640 0.000 0.000 0.234 156 D C 0.083 176.459 176.300 0.126 0.000 1.049 156 D CA 0.796 54.918 54.000 0.203 0.000 0.907 156 D CB 0.101 40.980 40.800 0.132 0.000 0.891 156 D HN 0.256 nan 8.370 nan 0.000 0.531 157 D N -0.923 119.563 120.400 0.144 0.000 2.677 157 D HA 0.147 4.787 4.640 0.000 0.000 0.298 157 D C -0.359 175.979 176.300 0.064 0.000 1.250 157 D CA -0.466 53.612 54.000 0.130 0.000 0.888 157 D CB 1.427 42.349 40.800 0.202 0.000 1.397 157 D HN -0.357 nan 8.370 nan 0.000 0.461 158 E N 0.064 120.248 120.200 -0.027 0.000 2.790 158 E HA 0.208 4.559 4.350 0.000 0.000 0.256 158 E C -0.372 176.011 176.600 -0.362 0.000 1.246 158 E CA -0.465 55.814 56.400 -0.202 0.000 1.041 158 E CB 0.223 29.766 29.700 -0.262 0.000 1.272 158 E HN 0.333 nan 8.360 nan 0.000 0.603 159 Q N 0.520 120.104 119.800 -0.359 0.000 2.294 159 Q HA 0.222 4.562 4.340 0.000 0.000 0.257 159 Q C -1.387 174.357 176.000 -0.427 0.000 0.955 159 Q CA -0.091 55.557 55.803 -0.258 0.000 0.936 159 Q CB 0.240 28.910 28.738 -0.113 0.000 1.188 159 Q HN 0.307 nan 8.270 nan 0.000 0.420 160 Y N 1.109 121.447 120.300 0.064 0.000 2.487 160 Y HA 0.671 5.221 4.550 -0.000 0.000 0.337 160 Y C -0.049 175.916 175.900 0.109 0.000 1.076 160 Y CA -1.162 56.990 58.100 0.086 0.000 1.115 160 Y CB 1.849 40.367 38.460 0.097 0.000 1.235 160 Y HN 0.639 nan 8.280 nan 0.000 0.468 161 A N 1.944 124.946 122.820 0.304 0.000 2.271 161 A HA 0.471 4.791 4.320 0.000 0.000 0.317 161 A C -1.613 176.169 177.584 0.332 0.000 1.245 161 A CA -0.545 51.654 52.037 0.269 0.000 0.857 161 A CB 0.133 19.249 19.000 0.192 0.000 1.175 161 A HN 0.870 nan 8.150 nan 0.000 0.512 162 W N 2.130 123.511 121.300 0.134 0.000 2.512 162 W HA 0.638 5.298 4.660 0.000 0.000 0.335 162 W C -0.123 176.503 176.519 0.178 0.000 1.088 162 W CA -0.155 57.273 57.345 0.139 0.000 1.236 162 W CB 0.905 30.387 29.460 0.035 0.000 1.307 162 W HN 0.769 nan 8.180 nan 0.000 0.567 163 E N 3.383 123.354 120.200 -0.381 0.000 2.375 163 E HA 0.482 4.832 4.350 0.000 0.000 0.280 163 E C -1.855 174.380 176.600 -0.608 0.000 0.972 163 E CA -0.665 55.570 56.400 -0.276 0.000 0.782 163 E CB 2.086 31.774 29.700 -0.020 0.000 1.229 163 E HN 0.254 nan 8.360 nan 0.000 0.439 164 S N 1.176 116.741 115.700 -0.225 0.000 2.548 164 S HA 0.334 4.804 4.470 0.000 0.000 0.278 164 S C -1.154 173.637 174.600 0.319 0.000 1.150 164 S CA -0.524 57.701 58.200 0.042 0.000 0.907 164 S CB 1.552 64.890 63.200 0.231 0.000 1.108 164 S HN 0.355 nan 8.310 nan 0.000 0.459 165 S N 2.880 118.722 115.700 0.236 0.000 2.562 165 S HA 0.640 5.110 4.470 0.000 0.000 0.246 165 S C 0.792 175.518 174.600 0.211 0.000 1.056 165 S CA 0.185 58.544 58.200 0.264 0.000 1.042 165 S CB -0.094 63.187 63.200 0.135 0.000 0.822 165 S HN 1.549 nan 8.310 nan 0.000 0.465 166 A N 1.348 124.278 122.820 0.184 0.000 5.581 166 A HA 0.095 4.415 4.320 0.000 0.000 0.286 166 A C 1.465 179.138 177.584 0.148 0.000 2.048 166 A CA 0.576 52.646 52.037 0.054 0.000 0.715 166 A CB -1.855 17.073 19.000 -0.119 0.000 1.192 166 A HN 1.834 nan 8.150 nan 0.000 0.364 167 G N -2.030 106.820 108.800 0.083 0.000 2.175 167 G HA2 0.309 4.269 3.960 0.000 0.000 0.265 167 G HA3 0.309 4.269 3.960 0.000 0.000 0.265 167 G C 1.420 176.401 174.900 0.135 0.000 0.979 167 G CA 1.142 46.294 45.100 0.087 0.000 0.663 167 G HN 3.176 nan 8.290 nan 0.000 0.533 168 G N -2.153 106.800 108.800 0.256 0.000 2.194 168 G HA2 0.186 4.146 3.960 0.000 0.000 0.236 168 G HA3 0.186 4.146 3.960 0.000 0.000 0.236 168 G C 0.538 175.652 174.900 0.356 0.000 0.987 168 G CA 1.342 46.643 45.100 0.336 0.000 0.635 168 G HN 2.548 nan 8.290 nan 0.000 0.520 169 S N -0.433 115.393 115.700 0.209 0.000 2.595 169 S HA 0.898 5.368 4.470 0.000 0.000 0.281 169 S C -0.648 173.801 174.600 -0.252 0.000 1.117 169 S CA -0.352 57.751 58.200 -0.162 0.000 0.873 169 S CB 2.488 65.591 63.200 -0.163 0.000 1.108 169 S HN 1.650 nan 8.310 nan 0.000 0.477 170 F N -0.735 118.864 119.950 -0.585 0.000 2.603 170 F HA 0.896 5.423 4.527 0.001 0.000 0.317 170 F C -0.307 175.298 175.800 -0.325 0.000 1.066 170 F CA -0.759 56.885 58.000 -0.594 0.000 0.941 170 F CB 1.422 39.856 39.000 -0.943 0.000 1.291 170 F HN 0.783 nan 8.300 nan 0.000 0.472 171 T N -0.425 114.018 114.554 -0.185 0.000 2.932 171 T HA 0.808 5.159 4.350 0.000 0.000 0.289 171 T C -1.236 173.508 174.700 0.073 0.000 1.039 171 T CA -0.826 61.239 62.100 -0.059 0.000 1.024 171 T CB 1.711 70.536 68.868 -0.072 0.000 1.090 171 T HN 0.707 nan 8.240 nan 0.000 0.496 172 V N 2.522 122.570 119.914 0.223 0.000 2.531 172 V HA 0.690 4.810 4.120 0.000 0.000 0.301 172 V C -0.312 175.909 176.094 0.211 0.000 1.034 172 V CA -1.068 61.383 62.300 0.252 0.000 0.865 172 V CB 1.554 33.562 31.823 0.308 0.000 0.995 172 V HN 1.113 nan 8.190 nan 0.000 0.424 173 R N 1.550 122.177 120.500 0.213 0.000 2.892 173 R HA 0.794 5.134 4.340 0.000 0.000 0.265 173 R C -0.030 176.450 176.300 0.301 0.000 1.025 173 R CA -0.694 55.530 56.100 0.208 0.000 0.982 173 R CB 0.803 31.177 30.300 0.122 0.000 1.185 173 R HN 0.651 nan 8.270 nan 0.000 0.484 174 T N -1.810 112.892 114.554 0.248 0.000 2.918 174 T HA 0.166 4.516 4.350 0.000 0.000 0.302 174 T C -0.308 174.416 174.700 0.040 0.000 1.045 174 T CA -0.557 61.602 62.100 0.099 0.000 1.114 174 T CB 0.860 69.723 68.868 -0.008 0.000 0.965 174 T HN 0.637 nan 8.240 nan 0.000 0.540 175 D N 1.166 121.548 120.400 -0.030 0.000 2.278 175 D HA 0.534 5.174 4.640 0.000 0.000 0.245 175 D C -0.584 175.704 176.300 -0.020 0.000 1.052 175 D CA -0.331 53.673 54.000 0.007 0.000 0.834 175 D CB 1.380 42.199 40.800 0.032 0.000 1.194 175 D HN 0.801 nan 8.370 nan 0.000 0.481 176 T N 0.233 114.787 114.554 0.001 0.000 2.906 176 T HA 0.692 5.042 4.350 0.000 0.000 0.295 176 T C 0.813 175.518 174.700 0.007 0.000 1.061 176 T CA -0.306 61.792 62.100 -0.004 0.000 1.000 176 T CB 1.795 70.660 68.868 -0.005 0.000 1.103 176 T HN 0.603 nan 8.240 nan 0.000 0.486 177 G N 0.981 109.784 108.800 0.005 0.000 2.376 177 G HA2 -0.185 3.775 3.960 0.000 0.000 0.208 177 G HA3 -0.185 3.775 3.960 0.000 0.000 0.208 177 G C -0.005 174.903 174.900 0.013 0.000 1.032 177 G CA 0.101 45.207 45.100 0.010 0.000 0.641 177 G HN 0.937 nan 8.290 nan 0.000 0.503 178 E N 1.968 122.176 120.200 0.014 0.000 3.303 178 E HA 0.482 4.832 4.350 0.000 0.000 0.215 178 E C -2.559 174.049 176.600 0.012 0.000 1.181 178 E CA -1.863 54.547 56.400 0.017 0.000 0.998 178 E CB 1.088 30.802 29.700 0.023 0.000 1.312 178 E HN 0.243 nan 8.360 nan 0.000 0.412 179 P HA -0.071 nan 4.420 nan 0.000 0.264 179 P C 0.173 177.477 177.300 0.008 0.000 1.179 179 P CA 0.583 63.683 63.100 0.001 0.000 0.763 179 P CB 0.528 32.228 31.700 -0.000 0.000 0.806 180 M N 0.610 120.213 119.600 0.006 0.000 2.421 180 M HA 0.303 4.784 4.480 0.000 0.000 0.258 180 M C 1.343 177.650 176.300 0.011 0.000 1.122 180 M CA 0.661 55.968 55.300 0.012 0.000 1.078 180 M CB 0.099 32.705 32.600 0.010 0.000 1.380 180 M HN 0.499 nan 8.290 nan 0.000 0.499 181 G N 1.803 110.606 108.800 0.005 0.000 3.922 181 G HA2 -0.222 3.738 3.960 0.000 0.000 0.208 181 G HA3 -0.222 3.738 3.960 0.000 0.000 0.208 181 G C 0.218 175.116 174.900 -0.003 0.000 1.491 181 G CA 0.129 45.231 45.100 0.004 0.000 1.017 181 G HN 0.521 nan 8.290 nan 0.000 0.603 182 R N 0.026 120.523 120.500 -0.004 0.000 2.725 182 R HA 0.545 4.885 4.340 0.000 0.000 0.254 182 R C 0.024 176.311 176.300 -0.022 0.000 1.076 182 R CA 0.722 56.810 56.100 -0.019 0.000 0.940 182 R CB 0.852 31.129 30.300 -0.039 0.000 1.260 182 R HN 2.381 nan 8.270 nan 0.000 0.466 183 G N 0.853 109.636 108.800 -0.028 0.000 2.280 183 G HA2 -0.004 3.956 3.960 0.000 0.000 0.277 183 G HA3 -0.004 3.956 3.960 0.000 0.000 0.277 183 G C -1.518 173.365 174.900 -0.027 0.000 1.288 183 G CA -0.389 44.688 45.100 -0.038 0.000 1.075 183 G HN 0.586 nan 8.290 nan 0.000 0.480 184 T N 0.812 115.339 114.554 -0.046 0.000 2.952 184 T HA 0.643 4.993 4.350 0.000 0.000 0.305 184 T C -0.703 173.968 174.700 -0.048 0.000 1.064 184 T CA -0.677 61.397 62.100 -0.043 0.000 1.008 184 T CB 2.022 70.849 68.868 -0.068 0.000 1.078 184 T HN 0.592 nan 8.240 nan 0.000 0.459 185 K N 2.062 122.446 120.400 -0.027 0.000 2.323 185 K HA 0.646 4.966 4.320 0.000 0.000 0.259 185 K C -1.112 175.485 176.600 -0.005 0.000 0.947 185 K CA -0.743 55.524 56.287 -0.033 0.000 0.819 185 K CB 2.020 34.506 32.500 -0.023 0.000 1.109 185 K HN 0.310 nan 8.250 nan 0.000 0.429 186 V N 5.835 125.741 119.914 -0.012 0.000 2.328 186 V HA 0.337 4.457 4.120 0.000 0.000 0.278 186 V C -0.069 176.014 176.094 -0.018 0.000 1.021 186 V CA -0.697 61.621 62.300 0.030 0.000 0.838 186 V CB 0.839 32.694 31.823 0.054 0.000 0.999 186 V HN 0.636 nan 8.190 nan 0.000 0.447 187 I N 6.233 126.796 120.570 -0.011 0.000 2.304 187 I HA 0.350 4.520 4.170 0.000 0.000 0.291 187 I C -0.305 175.694 176.117 -0.198 0.000 1.018 187 I CA -0.252 60.973 61.300 -0.126 0.000 1.260 187 I CB 1.083 39.001 38.000 -0.137 0.000 1.390 187 I HN 0.359 nan 8.210 nan 0.000 0.475 188 L N 6.566 127.640 121.223 -0.249 0.000 2.255 188 L HA 0.347 4.687 4.340 0.000 0.000 0.289 188 L C -0.033 176.665 176.870 -0.287 0.000 1.046 188 L CA -0.557 54.131 54.840 -0.252 0.000 0.816 188 L CB 0.167 42.068 42.059 -0.263 0.000 1.197 188 L HN 0.520 nan 8.230 nan 0.000 0.427 189 H N 5.350 124.370 119.070 -0.083 0.000 2.846 189 H HA 0.272 4.828 4.556 0.001 0.000 0.278 189 H C -0.048 175.238 175.328 -0.070 0.000 1.117 189 H CA -0.504 55.515 56.048 -0.048 0.000 1.406 189 H CB 0.968 30.722 29.762 -0.012 0.000 1.445 189 H HN 0.443 nan 8.280 nan 0.000 0.469 190 L N 3.233 124.460 121.223 0.006 0.000 2.456 190 L HA 0.047 4.387 4.340 0.000 0.000 0.272 190 L C 0.904 177.780 176.870 0.010 0.000 1.189 190 L CA -0.088 54.734 54.840 -0.029 0.000 0.846 190 L CB 0.489 42.538 42.059 -0.016 0.000 1.111 190 L HN 0.412 nan 8.230 nan 0.000 0.475 191 K N 1.774 122.171 120.400 -0.005 0.000 2.518 191 K HA -0.101 4.219 4.320 0.000 0.000 0.276 191 K C 1.161 177.778 176.600 0.029 0.000 0.974 191 K CA 0.210 56.509 56.287 0.019 0.000 0.986 191 K CB 0.436 32.947 32.500 0.018 0.000 0.901 191 K HN 0.662 nan 8.250 nan 0.000 0.497 192 E N 1.536 121.755 120.200 0.031 0.000 2.347 192 E HA -0.176 4.174 4.350 0.000 0.000 0.196 192 E C 0.099 176.716 176.600 0.028 0.000 1.008 192 E CA 1.306 57.724 56.400 0.029 0.000 0.852 192 E CB 0.078 29.795 29.700 0.028 0.000 0.783 192 E HN 0.624 nan 8.360 nan 0.000 0.505 193 D N 0.193 120.612 120.400 0.032 0.000 2.388 193 D HA -0.026 4.614 4.640 0.000 0.000 0.221 193 D C 0.659 176.981 176.300 0.037 0.000 1.133 193 D CA -0.063 53.954 54.000 0.029 0.000 0.831 193 D CB 0.288 41.108 40.800 0.034 0.000 0.962 193 D HN 0.070 nan 8.370 nan 0.000 0.502 194 Q N 0.121 119.954 119.800 0.055 0.000 2.157 194 Q HA 0.089 4.430 4.340 0.000 0.000 0.229 194 Q C 1.022 177.090 176.000 0.114 0.000 0.827 194 Q CA 0.209 56.085 55.803 0.121 0.000 1.055 194 Q CB 0.703 29.536 28.738 0.158 0.000 1.157 194 Q HN 0.447 nan 8.270 nan 0.000 0.482 195 T N -2.365 112.208 114.554 0.031 0.000 3.163 195 T HA -0.097 4.254 4.350 0.000 0.000 0.260 195 T C 1.399 176.073 174.700 -0.043 0.000 1.156 195 T CA 0.777 62.887 62.100 0.017 0.000 1.072 195 T CB -0.017 68.858 68.868 0.011 0.000 0.937 195 T HN 0.481 nan 8.240 nan 0.000 0.528 196 E N 0.192 120.289 120.200 -0.171 0.000 2.209 196 E HA -0.224 4.126 4.350 0.000 0.000 0.196 196 E C 0.984 177.415 176.600 -0.282 0.000 0.993 196 E CA 1.112 57.336 56.400 -0.294 0.000 0.819 196 E CB -0.770 28.640 29.700 -0.483 0.000 0.745 196 E HN 0.701 nan 8.360 nan 0.000 0.477 197 Y N 0.794 121.127 120.300 0.054 0.000 2.529 197 Y HA 0.186 4.736 4.550 -0.000 0.000 0.290 197 Y C 1.743 177.685 175.900 0.070 0.000 1.177 197 Y CA 0.234 58.393 58.100 0.098 0.000 1.305 197 Y CB 0.077 38.652 38.460 0.191 0.000 1.047 197 Y HN 0.004 nan 8.280 nan 0.000 0.522 198 L N -0.400 120.898 121.223 0.124 0.000 2.554 198 L HA 0.030 4.370 4.340 0.000 0.000 0.226 198 L C 0.416 177.314 176.870 0.048 0.000 1.137 198 L CA 0.357 55.242 54.840 0.074 0.000 0.863 198 L CB -0.081 42.006 42.059 0.046 0.000 0.985 198 L HN 0.028 nan 8.230 nan 0.000 0.451 199 E N 0.786 121.004 120.200 0.030 0.000 2.229 199 E HA -0.004 4.346 4.350 0.000 0.000 0.283 199 E C 0.663 177.278 176.600 0.025 0.000 1.030 199 E CA 0.013 56.420 56.400 0.013 0.000 0.836 199 E CB 1.791 31.480 29.700 -0.019 0.000 1.068 199 E HN 0.160 nan 8.360 nan 0.000 0.401 200 E N 4.206 124.421 120.200 0.025 0.000 2.058 200 E HA -0.250 4.100 4.350 0.000 0.000 0.194 200 E C 1.436 178.048 176.600 0.020 0.000 0.997 200 E CA 1.288 57.705 56.400 0.029 0.000 0.801 200 E CB 0.208 29.925 29.700 0.028 0.000 0.746 200 E HN 0.356 nan 8.360 nan 0.000 0.450 201 R N -0.145 120.360 120.500 0.008 0.000 2.083 201 R HA -0.173 4.168 4.340 0.000 0.000 0.237 201 R C 2.605 178.906 176.300 0.001 0.000 1.137 201 R CA 1.712 57.813 56.100 0.001 0.000 0.951 201 R CB -0.257 30.038 30.300 -0.008 0.000 0.851 201 R HN 0.038 nan 8.270 nan 0.000 0.434 202 R N 1.038 121.537 120.500 -0.001 0.000 2.081 202 R HA -0.050 4.290 4.340 0.000 0.000 0.235 202 R C 1.972 178.300 176.300 0.046 0.000 1.131 202 R CA 1.467 57.568 56.100 0.001 0.000 0.960 202 R CB -0.424 29.846 30.300 -0.050 0.000 0.856 202 R HN 0.203 nan 8.270 nan 0.000 0.436 203 I N 0.264 120.869 120.570 0.058 0.000 2.252 203 I HA -0.249 3.921 4.170 0.000 0.000 0.245 203 I C 2.231 178.364 176.117 0.027 0.000 1.102 203 I CA 1.314 62.652 61.300 0.064 0.000 1.385 203 I CB -0.285 37.753 38.000 0.065 0.000 1.064 203 I HN 0.156 nan 8.210 nan 0.000 0.414 204 K N 0.715 121.126 120.400 0.017 0.000 2.015 204 K HA -0.303 4.018 4.320 0.000 0.000 0.216 204 K C 2.119 178.712 176.600 -0.013 0.000 1.052 204 K CA 2.209 58.495 56.287 -0.000 0.000 0.937 204 K CB -0.269 32.231 32.500 -0.001 0.000 0.719 204 K HN 0.315 nan 8.250 nan 0.000 0.446 205 E N 0.858 121.054 120.200 -0.007 0.000 2.049 205 E HA -0.251 4.099 4.350 0.000 0.000 0.198 205 E C 1.961 178.554 176.600 -0.011 0.000 1.007 205 E CA 1.789 58.180 56.400 -0.015 0.000 0.809 205 E CB -0.154 29.542 29.700 -0.006 0.000 0.749 205 E HN 0.299 nan 8.360 nan 0.000 0.450 206 I N 0.544 121.132 120.570 0.030 0.000 2.286 206 I HA -0.248 3.923 4.170 0.000 0.000 0.248 206 I C 2.453 178.585 176.117 0.024 0.000 1.115 206 I CA 0.651 61.992 61.300 0.068 0.000 1.392 206 I CB -0.165 37.880 38.000 0.075 0.000 1.065 206 I HN 0.082 nan 8.210 nan 0.000 0.418 207 V N 0.936 120.839 119.914 -0.020 0.000 2.379 207 V HA -0.249 3.871 4.120 0.000 0.000 0.245 207 V C 2.540 178.586 176.094 -0.080 0.000 1.044 207 V CA 1.874 64.147 62.300 -0.045 0.000 1.036 207 V CB -0.523 31.273 31.823 -0.045 0.000 0.664 207 V HN 0.371 nan 8.190 nan 0.000 0.453 208 K N 1.226 121.572 120.400 -0.089 0.000 2.032 208 K HA -0.248 4.072 4.320 0.000 0.000 0.209 208 K C 2.149 178.644 176.600 -0.175 0.000 1.048 208 K CA 2.142 58.349 56.287 -0.134 0.000 0.927 208 K CB -0.340 32.099 32.500 -0.101 0.000 0.712 208 K HN 0.390 nan 8.250 nan 0.000 0.441 209 K N -1.593 118.705 120.400 -0.170 0.000 2.228 209 K HA -0.111 4.209 4.320 0.000 0.000 0.202 209 K C 1.130 177.504 176.600 -0.377 0.000 1.051 209 K CA 1.222 57.335 56.287 -0.291 0.000 0.960 209 K CB 0.110 32.388 32.500 -0.370 0.000 0.743 209 K HN 0.349 nan 8.250 nan 0.000 0.458 210 H N -1.814 117.202 119.070 -0.089 0.000 3.440 210 H HA 0.265 4.821 4.556 0.001 0.000 0.259 210 H C 0.041 175.321 175.328 -0.081 0.000 1.120 210 H CA 0.149 56.152 56.048 -0.075 0.000 1.191 210 H CB 1.450 31.163 29.762 -0.082 0.000 1.537 210 H HN 0.013 nan 8.280 nan 0.000 0.547 211 S N 1.123 116.818 115.700 -0.009 0.000 2.977 211 S HA -0.001 4.469 4.470 0.000 0.000 0.250 211 S C 1.542 176.067 174.600 -0.124 0.000 1.005 211 S CA -0.330 57.848 58.200 -0.037 0.000 1.081 211 S CB 0.899 64.078 63.200 -0.035 0.000 1.018 211 S HN 0.441 nan 8.310 nan 0.000 0.539 212 Q N 0.728 120.358 119.800 -0.284 0.000 2.378 212 Q HA 0.061 4.401 4.340 0.000 0.000 0.205 212 Q C -0.463 175.160 176.000 -0.628 0.000 0.954 212 Q CA 1.090 56.586 55.803 -0.512 0.000 0.901 212 Q CB -0.213 28.085 28.738 -0.734 0.000 0.981 212 Q HN 0.491 nan 8.270 nan 0.000 0.483 213 F N 1.732 121.677 119.950 -0.008 0.000 2.701 213 F HA 0.406 4.931 4.527 -0.004 0.000 0.315 213 F C -0.277 175.513 175.800 -0.015 0.000 1.277 213 F CA -1.092 56.898 58.000 -0.015 0.000 1.180 213 F CB 0.421 39.409 39.000 -0.020 0.000 1.273 213 F HN -0.040 nan 8.300 nan 0.000 0.532 214 I N 0.688 121.310 120.570 0.086 0.000 2.396 214 I HA 0.211 4.381 4.170 0.000 0.000 0.292 214 I C 1.655 177.790 176.117 0.030 0.000 0.999 214 I CA -0.310 61.035 61.300 0.076 0.000 1.310 214 I CB 1.302 39.351 38.000 0.081 0.000 1.404 214 I HN 0.446 nan 8.210 nan 0.000 0.496 215 G N 6.129 114.889 108.800 -0.067 0.000 2.843 215 G HA2 -0.125 3.835 3.960 0.000 0.000 0.205 215 G HA3 -0.125 3.835 3.960 0.000 0.000 0.205 215 G C -0.136 174.412 174.900 -0.586 0.000 1.160 215 G CA 0.638 45.518 45.100 -0.366 0.000 0.819 215 G HN 0.518 nan 8.290 nan 0.000 0.516 216 Y N -1.010 119.315 120.300 0.042 0.000 2.519 216 Y HA 0.374 4.925 4.550 0.001 0.000 0.336 216 Y C -2.228 173.704 175.900 0.054 0.000 1.089 216 Y CA -2.526 55.604 58.100 0.050 0.000 1.025 216 Y CB 1.797 40.288 38.460 0.052 0.000 1.318 216 Y HN -0.159 nan 8.280 nan 0.000 0.452 217 P HA 0.226 nan 4.420 nan 0.000 0.269 217 P C -0.661 176.733 177.300 0.156 0.000 1.209 217 P CA 0.399 63.595 63.100 0.160 0.000 0.776 217 P CB 1.143 32.938 31.700 0.158 0.000 0.876 218 I N 1.707 122.338 120.570 0.102 0.000 2.465 218 I HA 0.267 4.437 4.170 0.000 0.000 0.291 218 I C -0.070 176.096 176.117 0.082 0.000 1.014 218 I CA -0.375 60.968 61.300 0.071 0.000 1.093 218 I CB 2.199 40.220 38.000 0.035 0.000 1.267 218 I HN 0.174 nan 8.210 nan 0.000 0.431 219 T N 6.687 121.305 114.554 0.106 0.000 2.809 219 T HA 0.369 4.719 4.350 0.000 0.000 0.284 219 T C -0.620 174.207 174.700 0.211 0.000 0.992 219 T CA -0.381 61.816 62.100 0.161 0.000 0.957 219 T CB 1.485 70.493 68.868 0.234 0.000 0.942 219 T HN 0.253 nan 8.240 nan 0.000 0.439 220 L N 5.134 126.457 121.223 0.167 0.000 2.261 220 L HA 0.559 4.899 4.340 0.000 0.000 0.289 220 L C -0.875 176.159 176.870 0.272 0.000 1.059 220 L CA -0.496 54.448 54.840 0.172 0.000 0.816 220 L CB -0.600 41.512 42.059 0.088 0.000 1.191 220 L HN 0.406 nan 8.230 nan 0.000 0.431 221 F N 4.257 124.208 119.950 0.003 0.000 2.553 221 F HA 0.237 4.764 4.527 -0.000 0.000 0.356 221 F C 0.715 176.519 175.800 0.007 0.000 1.142 221 F CA -0.078 57.926 58.000 0.006 0.000 1.322 221 F CB 0.485 39.488 39.000 0.004 0.000 1.126 221 F HN 0.191 nan 8.300 nan 0.000 0.599 222 V N 2.275 122.279 119.914 0.149 0.000 2.713 222 V HA 0.356 4.476 4.120 0.000 0.000 0.307 222 V C -0.244 175.901 176.094 0.086 0.000 1.052 222 V CA -0.965 61.383 62.300 0.080 0.000 0.967 222 V CB 1.808 33.644 31.823 0.021 0.000 1.019 222 V HN 0.658 nan 8.190 nan 0.000 0.459 223 E N 1.898 122.136 120.200 0.063 0.000 2.227 223 E HA 0.848 5.198 4.350 0.000 0.000 0.268 223 E C -0.281 176.340 176.600 0.035 0.000 0.907 223 E CA -0.658 55.776 56.400 0.056 0.000 0.786 223 E CB 2.017 31.749 29.700 0.053 0.000 1.191 223 E HN 0.769 nan 8.360 nan 0.000 0.411 224 K N 0.000 120.418 120.400 0.029 0.000 2.780 224 K HA 0.000 4.320 4.320 0.000 0.000 0.191 224 K CA 0.000 nan 56.287 nan 0.000 0.838 224 K CB 0.000 nan 32.500 nan 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543