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 1u2v_1_E DATA FIRST_RESID 2 DATA SEQUENCE PAYHSSLMDP DTKLIGNMAL LPIRSQFKGP APRETKDTDI VDEAIYYFKA DATA SEQUENCE NVFFKNYEIK NEADRTLIYI TLYISECLKK LQKCNSKSQG EKEMYTLGIT DATA SEQUENCE NFPIPGEPGF PLNAIYAKPA NKQEDEVMRA YLQQLRQETG LRLCEKVFDP DATA SEQUENCE XXXXXSKWWT CFVKRQFMNK SLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.905 177.300 -0.658 0.000 1.155 2 P CA 0.000 62.992 63.100 -0.179 0.000 0.800 2 P CB 0.000 31.584 31.700 -0.194 0.000 0.726 3 A N -0.698 121.481 122.820 -1.068 0.000 2.366 3 A HA 0.482 4.801 4.320 -0.001 0.000 0.250 3 A C -0.875 176.240 177.584 -0.781 0.000 1.099 3 A CA 0.272 51.491 52.037 -1.363 0.000 0.794 3 A CB -0.389 17.929 19.000 -1.137 0.000 1.056 3 A HN 0.393 nan 8.150 nan 0.000 0.499 4 Y N 0.408 120.419 120.300 -0.482 0.000 2.341 4 Y HA 0.418 4.968 4.550 0.000 0.000 0.340 4 Y C 0.401 176.138 175.900 -0.271 0.000 0.997 4 Y CA 0.401 58.224 58.100 -0.462 0.000 1.149 4 Y CB 0.924 38.825 38.460 -0.932 0.000 1.171 4 Y HN 0.712 nan 8.280 nan 0.000 0.494 5 H N -0.410 118.629 119.070 -0.053 0.000 2.559 5 H HA 0.413 4.969 4.556 0.000 0.000 0.343 5 H C -0.300 175.201 175.328 0.288 0.000 1.209 5 H CA -0.930 55.217 56.048 0.165 0.000 1.287 5 H CB 1.447 31.230 29.762 0.034 0.000 1.650 5 H HN 0.500 nan 8.280 nan 0.000 0.567 6 S N -0.179 115.773 115.700 0.421 0.000 2.601 6 S HA 0.229 4.699 4.470 -0.001 0.000 0.271 6 S C 0.601 175.355 174.600 0.257 0.000 1.305 6 S CA -0.109 58.299 58.200 0.346 0.000 1.022 6 S CB 0.252 63.609 63.200 0.262 0.000 0.940 6 S HN 0.717 nan 8.310 nan 0.000 0.525 7 S N 3.771 119.599 115.700 0.214 0.000 2.650 7 S HA 0.266 4.735 4.470 -0.001 0.000 0.240 7 S C 0.990 175.657 174.600 0.112 0.000 1.007 7 S CA -0.459 57.831 58.200 0.150 0.000 0.984 7 S CB -0.305 62.983 63.200 0.148 0.000 0.910 7 S HN 0.672 nan 8.310 nan 0.000 0.509 8 L N 0.444 121.735 121.223 0.114 0.000 2.554 8 L HA 0.338 4.678 4.340 -0.001 0.000 0.226 8 L C 1.004 177.918 176.870 0.074 0.000 1.137 8 L CA 0.040 54.931 54.840 0.086 0.000 0.863 8 L CB -0.408 41.704 42.059 0.088 0.000 0.985 8 L HN 0.366 nan 8.230 nan 0.000 0.451 9 M N 0.829 120.476 119.600 0.078 0.000 2.252 9 M HA 0.071 4.551 4.480 -0.001 0.000 0.348 9 M C -0.513 175.814 176.300 0.044 0.000 1.334 9 M CA 0.832 56.169 55.300 0.061 0.000 1.071 9 M CB 0.028 32.666 32.600 0.064 0.000 1.763 9 M HN -0.060 nan 8.290 nan 0.000 0.452 10 D N 5.532 125.952 120.400 0.033 0.000 2.601 10 D HA 0.357 4.997 4.640 -0.001 0.000 0.230 10 D C -2.094 174.215 176.300 0.016 0.000 1.106 10 D CA -1.183 52.831 54.000 0.024 0.000 0.873 10 D CB 2.006 42.819 40.800 0.022 0.000 1.515 10 D HN 0.280 nan 8.370 nan 0.000 0.468 11 P HA -0.118 nan 4.420 nan 0.000 0.218 11 P C 0.698 178.000 177.300 0.003 0.000 1.146 11 P CA 1.136 64.241 63.100 0.007 0.000 0.813 11 P CB 0.301 32.005 31.700 0.007 0.000 0.778 12 D N -3.180 117.222 120.400 0.004 0.000 2.379 12 D HA -0.003 4.637 4.640 -0.001 0.000 0.208 12 D C 0.081 176.378 176.300 -0.005 0.000 1.065 12 D CA 0.269 54.268 54.000 -0.001 0.000 0.848 12 D CB -0.927 39.873 40.800 0.000 0.000 0.949 12 D HN 0.000 nan 8.370 nan 0.000 0.509 13 T N 2.337 116.890 114.554 -0.001 0.000 2.933 13 T HA 0.042 4.392 4.350 -0.001 0.000 0.306 13 T C 0.461 175.147 174.700 -0.022 0.000 1.045 13 T CA 0.101 62.197 62.100 -0.006 0.000 1.143 13 T CB 0.993 69.865 68.868 0.007 0.000 1.003 13 T HN -0.029 nan 8.240 nan 0.000 0.540 14 K N 2.745 123.119 120.400 -0.043 0.000 2.087 14 K HA 0.548 4.868 4.320 -0.001 0.000 0.255 14 K C -0.079 176.468 176.600 -0.087 0.000 0.988 14 K CA -0.553 55.696 56.287 -0.063 0.000 0.915 14 K CB 1.142 33.596 32.500 -0.077 0.000 1.043 14 K HN 0.475 nan 8.250 nan 0.000 0.457 15 L N 1.604 122.777 121.223 -0.082 0.000 2.342 15 L HA 0.546 4.885 4.340 -0.001 0.000 0.271 15 L C -0.376 176.431 176.870 -0.105 0.000 1.008 15 L CA -1.240 53.548 54.840 -0.086 0.000 0.818 15 L CB 1.468 43.498 42.059 -0.049 0.000 1.296 15 L HN 0.408 nan 8.230 nan 0.000 0.427 16 I N 2.187 122.690 120.570 -0.113 0.000 2.521 16 I HA 0.706 4.876 4.170 -0.001 0.000 0.277 16 I C 0.321 176.410 176.117 -0.048 0.000 1.054 16 I CA 0.502 61.742 61.300 -0.101 0.000 1.117 16 I CB 0.433 38.336 38.000 -0.162 0.000 1.217 16 I HN 0.808 nan 8.210 nan 0.000 0.469 17 G N 6.394 115.174 108.800 -0.034 0.000 2.498 17 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.251 17 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.251 17 G C 0.110 175.002 174.900 -0.013 0.000 1.170 17 G CA 0.417 45.510 45.100 -0.013 0.000 0.944 17 G HN 1.160 nan 8.290 nan 0.000 0.567 18 N N 0.154 118.851 118.700 -0.005 0.000 2.275 18 N HA 0.386 5.126 4.740 -0.001 0.000 0.236 18 N C 0.467 175.955 175.510 -0.036 0.000 1.154 18 N CA 0.033 53.067 53.050 -0.026 0.000 0.866 18 N CB 0.211 38.675 38.487 -0.039 0.000 1.093 18 N HN 0.663 nan 8.380 nan 0.000 0.515 19 M N 0.630 120.231 119.600 0.001 0.000 2.318 19 M HA 0.517 4.997 4.480 -0.001 0.000 0.347 19 M C -0.137 176.177 176.300 0.023 0.000 1.175 19 M CA -0.914 54.413 55.300 0.046 0.000 1.075 19 M CB 1.801 34.485 32.600 0.139 0.000 1.614 19 M HN 0.115 nan 8.290 nan 0.000 0.456 20 A N 3.004 125.857 122.820 0.054 0.000 2.404 20 A HA 0.331 4.650 4.320 -0.001 0.000 0.273 20 A C -0.357 177.215 177.584 -0.019 0.000 1.144 20 A CA -0.491 51.560 52.037 0.022 0.000 0.806 20 A CB -0.065 18.971 19.000 0.060 0.000 1.080 20 A HN 0.790 nan 8.150 nan 0.000 0.509 21 L N 4.365 125.475 121.223 -0.189 0.000 2.415 21 L HA 0.259 4.598 4.340 -0.001 0.000 0.269 21 L C -0.611 176.165 176.870 -0.158 0.000 1.244 21 L CA -0.041 54.508 54.840 -0.485 0.000 1.113 21 L CB -0.577 41.201 42.059 -0.469 0.000 1.352 21 L HN 0.575 nan 8.230 nan 0.000 0.433 22 L N 6.158 127.435 121.223 0.090 0.000 2.349 22 L HA 0.456 4.796 4.340 -0.001 0.000 0.275 22 L C -1.879 175.097 176.870 0.176 0.000 1.115 22 L CA -1.753 53.173 54.840 0.143 0.000 0.820 22 L CB 0.446 42.609 42.059 0.174 0.000 1.135 22 L HN 0.357 nan 8.230 nan 0.000 0.445 23 P HA 0.214 nan 4.420 nan 0.000 0.266 23 P C -1.006 176.354 177.300 0.099 0.000 1.195 23 P CA 0.117 63.273 63.100 0.094 0.000 0.768 23 P CB 0.387 32.121 31.700 0.057 0.000 0.838 24 I N -1.147 119.480 120.570 0.095 0.000 2.571 24 I HA 0.565 4.734 4.170 -0.001 0.000 0.289 24 I C -0.428 175.727 176.117 0.063 0.000 1.115 24 I CA -1.568 59.774 61.300 0.069 0.000 1.045 24 I CB 2.421 40.454 38.000 0.055 0.000 1.238 24 I HN -0.094 nan 8.210 nan 0.000 0.424 25 R N 4.078 124.608 120.500 0.049 0.000 2.459 25 R HA 0.435 4.775 4.340 -0.001 0.000 0.301 25 R C -0.563 175.779 176.300 0.070 0.000 1.286 25 R CA 0.444 56.573 56.100 0.049 0.000 1.046 25 R CB -0.413 29.907 30.300 0.033 0.000 1.071 25 R HN 0.818 nan 8.270 nan 0.000 0.512 26 S N 1.502 117.257 115.700 0.091 0.000 2.661 26 S HA 0.348 4.818 4.470 -0.001 0.000 0.285 26 S C 0.065 174.738 174.600 0.122 0.000 1.138 26 S CA -0.616 57.677 58.200 0.155 0.000 0.855 26 S CB 1.643 64.968 63.200 0.208 0.000 1.136 26 S HN 0.669 nan 8.310 nan 0.000 0.484 27 Q N -0.078 119.796 119.800 0.123 0.000 2.369 27 Q HA 0.286 4.626 4.340 -0.001 0.000 0.254 27 Q C -0.634 175.355 176.000 -0.018 0.000 0.858 27 Q CA 0.023 55.816 55.803 -0.017 0.000 0.961 27 Q CB 0.269 28.917 28.738 -0.149 0.000 1.119 27 Q HN 0.653 nan 8.270 nan 0.000 0.538 28 F N 2.601 122.551 119.950 -0.001 0.000 2.589 28 F HA -0.011 4.516 4.527 -0.000 0.000 0.352 28 F C 0.902 176.704 175.800 0.003 0.000 1.168 28 F CA 0.338 58.337 58.000 -0.002 0.000 1.353 28 F CB 0.275 39.271 39.000 -0.007 0.000 1.116 28 F HN -0.266 nan 8.300 nan 0.000 0.608 29 K N 1.284 121.795 120.400 0.186 0.000 2.295 29 K HA 0.585 4.904 4.320 -0.001 0.000 0.270 29 K C 0.262 176.929 176.600 0.112 0.000 1.011 29 K CA 0.055 56.408 56.287 0.111 0.000 0.953 29 K CB 0.728 33.272 32.500 0.074 0.000 0.956 29 K HN 0.887 nan 8.250 nan 0.000 0.477 30 G N 1.584 110.438 108.800 0.090 0.000 2.347 30 G HA2 0.034 3.994 3.960 -0.001 0.000 0.303 30 G HA3 0.034 3.994 3.960 -0.001 0.000 0.303 30 G C -2.677 172.285 174.900 0.103 0.000 1.481 30 G CA -0.911 44.246 45.100 0.094 0.000 0.914 30 G HN 0.372 nan 8.290 nan 0.000 0.638 31 P HA 0.245 nan 4.420 nan 0.000 0.242 31 P C 0.939 178.294 177.300 0.091 0.000 1.197 31 P CA 0.883 64.028 63.100 0.074 0.000 0.765 31 P CB 0.156 31.874 31.700 0.030 0.000 0.936 32 A N 1.864 124.815 122.820 0.218 0.000 2.524 32 A HA 0.295 4.615 4.320 -0.001 0.000 0.250 32 A C -1.966 175.688 177.584 0.118 0.000 1.078 32 A CA -0.780 51.413 52.037 0.261 0.000 0.761 32 A CB -0.954 18.230 19.000 0.306 0.000 1.012 32 A HN 0.130 nan 8.150 nan 0.000 0.500 33 P HA 0.117 nan 4.420 nan 0.000 0.273 33 P C -0.216 177.117 177.300 0.055 0.000 1.258 33 P CA -0.052 63.072 63.100 0.041 0.000 0.802 33 P CB 0.410 32.122 31.700 0.019 0.000 1.040 34 R N 0.892 121.415 120.500 0.038 0.000 2.297 34 R HA 0.307 4.646 4.340 -0.001 0.000 0.308 34 R C 0.011 176.331 176.300 0.034 0.000 1.029 34 R CA -0.482 55.640 56.100 0.037 0.000 0.929 34 R CB 0.672 30.988 30.300 0.027 0.000 1.046 34 R HN 0.392 nan 8.270 nan 0.000 0.461 35 E N 1.349 121.571 120.200 0.037 0.000 2.156 35 E HA 0.082 4.432 4.350 -0.001 0.000 0.279 35 E C 0.425 177.039 176.600 0.022 0.000 0.965 35 E CA -0.345 56.074 56.400 0.031 0.000 0.789 35 E CB 1.386 31.107 29.700 0.035 0.000 1.098 35 E HN 0.626 nan 8.360 nan 0.000 0.397 36 T N 0.940 115.504 114.554 0.018 0.000 3.044 36 T HA 0.190 4.540 4.350 -0.001 0.000 0.255 36 T C 0.598 175.304 174.700 0.010 0.000 1.073 36 T CA 0.257 62.364 62.100 0.013 0.000 1.125 36 T CB 0.026 68.900 68.868 0.011 0.000 0.908 36 T HN 0.237 nan 8.240 nan 0.000 0.480 37 K N 2.016 122.422 120.400 0.011 0.000 2.132 37 K HA 0.180 4.500 4.320 -0.001 0.000 0.240 37 K C 0.764 177.366 176.600 0.002 0.000 1.036 37 K CA 0.135 56.426 56.287 0.006 0.000 0.888 37 K CB 0.324 32.829 32.500 0.008 0.000 1.071 37 K HN 0.231 nan 8.250 nan 0.000 0.502 38 D N -0.757 119.640 120.400 -0.005 0.000 2.349 38 D HA -0.030 4.610 4.640 -0.001 0.000 0.224 38 D C -0.225 176.062 176.300 -0.021 0.000 1.029 38 D CA 0.401 54.393 54.000 -0.012 0.000 0.879 38 D CB 0.154 40.943 40.800 -0.018 0.000 0.906 38 D HN 0.197 nan 8.370 nan 0.000 0.528 39 T N 0.290 114.833 114.554 -0.018 0.000 2.993 39 T HA 0.454 4.803 4.350 -0.001 0.000 0.312 39 T C -1.509 173.186 174.700 -0.009 0.000 1.115 39 T CA -0.946 61.137 62.100 -0.029 0.000 1.027 39 T CB 2.239 71.072 68.868 -0.057 0.000 1.116 39 T HN 0.188 nan 8.240 nan 0.000 0.464 40 D N 0.924 121.321 120.400 -0.006 0.000 2.533 40 D HA 0.475 5.115 4.640 -0.001 0.000 0.247 40 D C 1.139 177.447 176.300 0.014 0.000 1.056 40 D CA -0.977 53.032 54.000 0.016 0.000 1.054 40 D CB 0.600 41.417 40.800 0.028 0.000 1.400 40 D HN 0.272 nan 8.370 nan 0.000 0.533 41 I N 0.360 120.955 120.570 0.041 0.000 2.300 41 I HA -0.237 3.932 4.170 -0.001 0.000 0.252 41 I C 1.536 177.668 176.117 0.025 0.000 1.119 41 I CA 1.436 62.767 61.300 0.051 0.000 1.384 41 I CB -0.016 38.038 38.000 0.090 0.000 1.062 41 I HN 0.431 nan 8.210 nan 0.000 0.426 42 V N 0.309 120.228 119.914 0.008 0.000 2.548 42 V HA -0.224 3.896 4.120 -0.001 0.000 0.249 42 V C 2.122 178.204 176.094 -0.019 0.000 1.055 42 V CA 1.857 64.151 62.300 -0.010 0.000 1.065 42 V CB -0.892 30.917 31.823 -0.023 0.000 0.681 42 V HN 0.407 nan 8.190 nan 0.000 0.462 43 D N 0.123 120.506 120.400 -0.029 0.000 2.084 43 D HA -0.141 4.499 4.640 -0.001 0.000 0.196 43 D C 2.184 178.438 176.300 -0.077 0.000 0.985 43 D CA 1.221 55.191 54.000 -0.051 0.000 0.826 43 D CB -0.089 40.666 40.800 -0.074 0.000 0.978 43 D HN 0.522 nan 8.370 nan 0.000 0.456 44 E N 0.974 121.104 120.200 -0.117 0.000 2.049 44 E HA -0.205 4.145 4.350 -0.001 0.000 0.198 44 E C 2.150 178.637 176.600 -0.188 0.000 1.007 44 E CA 1.150 57.393 56.400 -0.263 0.000 0.809 44 E CB -0.106 29.508 29.700 -0.143 0.000 0.749 44 E HN 0.168 nan 8.360 nan 0.000 0.450 45 A N 1.325 124.133 122.820 -0.020 0.000 1.892 45 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 45 A C 2.204 179.841 177.584 0.088 0.000 1.188 45 A CA 1.491 53.558 52.037 0.050 0.000 0.631 45 A CB -0.742 18.277 19.000 0.031 0.000 0.822 45 A HN 0.181 nan 8.150 nan 0.000 0.447 46 I N -2.279 118.328 120.570 0.061 0.000 2.226 46 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 46 I C 2.495 178.755 176.117 0.239 0.000 1.100 46 I CA 1.660 63.040 61.300 0.134 0.000 1.374 46 I CB -0.429 37.611 38.000 0.066 0.000 1.057 46 I HN 0.520 nan 8.210 nan 0.000 0.413 47 Y N 1.235 121.512 120.300 -0.038 0.000 2.145 47 Y HA -0.275 4.274 4.550 -0.001 0.000 0.286 47 Y C 2.162 178.061 175.900 -0.002 0.000 1.145 47 Y CA 1.577 59.627 58.100 -0.083 0.000 1.148 47 Y CB -0.479 37.809 38.460 -0.286 0.000 0.981 47 Y HN 0.125 nan 8.280 nan 0.000 0.507 48 Y N -1.396 118.873 120.300 -0.052 0.000 2.546 48 Y HA -0.026 4.523 4.550 -0.001 0.000 0.287 48 Y C 2.034 177.844 175.900 -0.151 0.000 1.158 48 Y CA -0.365 57.595 58.100 -0.233 0.000 1.307 48 Y CB -1.435 36.963 38.460 -0.103 0.000 1.036 48 Y HN 0.210 nan 8.280 nan 0.000 0.532 49 F N 1.858 121.787 119.950 -0.035 0.000 2.015 49 F HA -0.314 4.213 4.527 -0.001 0.000 0.297 49 F C 2.090 177.741 175.800 -0.247 0.000 1.141 49 F CA 2.003 59.924 58.000 -0.132 0.000 1.192 49 F CB -0.371 38.587 39.000 -0.070 0.000 0.957 49 F HN -0.115 nan 8.300 nan 0.000 0.491 50 K N 0.025 120.124 120.400 -0.501 0.000 2.189 50 K HA -0.243 4.076 4.320 -0.001 0.000 0.207 50 K C 2.120 178.586 176.600 -0.223 0.000 1.046 50 K CA 1.333 57.156 56.287 -0.773 0.000 0.928 50 K CB -0.570 31.590 32.500 -0.566 0.000 0.720 50 K HN 0.454 nan 8.250 nan 0.000 0.458 51 A N 1.611 124.368 122.820 -0.105 0.000 1.859 51 A HA -0.079 4.240 4.320 -0.001 0.000 0.212 51 A C 1.830 179.624 177.584 0.349 0.000 1.238 51 A CA 0.884 53.027 52.037 0.177 0.000 0.613 51 A CB -0.411 18.624 19.000 0.058 0.000 0.904 51 A HN 0.147 nan 8.150 nan 0.000 0.457 52 N N 0.374 119.193 118.700 0.198 0.000 2.137 52 N HA -0.152 4.587 4.740 -0.001 0.000 0.190 52 N C 1.633 177.345 175.510 0.336 0.000 1.017 52 N CA 1.456 54.686 53.050 0.301 0.000 0.859 52 N CB -0.675 37.778 38.487 -0.057 0.000 1.002 52 N HN 0.217 nan 8.380 nan 0.000 0.428 53 V N 0.240 120.037 119.914 -0.195 0.000 2.688 53 V HA -0.194 3.925 4.120 -0.001 0.000 0.256 53 V C 1.412 177.491 176.094 -0.026 0.000 1.084 53 V CA 1.403 63.562 62.300 -0.235 0.000 1.103 53 V CB -0.547 30.733 31.823 -0.904 0.000 0.688 53 V HN 0.176 nan 8.190 nan 0.000 0.480 54 F N -1.403 118.640 119.950 0.155 0.000 2.512 54 F HA 0.200 4.726 4.527 -0.001 0.000 0.296 54 F C 1.022 176.799 175.800 -0.039 0.000 1.110 54 F CA -0.032 57.987 58.000 0.031 0.000 1.446 54 F CB -0.128 38.823 39.000 -0.082 0.000 1.092 54 F HN 0.074 nan 8.300 nan 0.000 0.554 55 F N 0.416 120.548 119.950 0.304 0.000 2.450 55 F HA 0.174 4.701 4.527 0.000 0.000 0.339 55 F C 1.259 177.074 175.800 0.026 0.000 1.146 55 F CA 0.113 58.224 58.000 0.186 0.000 1.267 55 F CB 0.604 39.754 39.000 0.249 0.000 1.178 55 F HN -0.340 nan 8.300 nan 0.000 0.585 56 K N 0.199 120.689 120.400 0.150 0.000 2.435 56 K HA 0.194 4.514 4.320 -0.001 0.000 0.199 56 K C -0.580 176.020 176.600 -0.000 0.000 1.153 56 K CA 0.227 56.520 56.287 0.009 0.000 0.974 56 K CB 0.291 32.798 32.500 0.012 0.000 0.997 56 K HN 0.351 nan 8.250 nan 0.000 0.547 57 N N 0.145 118.910 118.700 0.108 0.000 2.314 57 N HA 0.185 4.925 4.740 -0.001 0.000 0.294 57 N C -1.695 173.900 175.510 0.142 0.000 1.029 57 N CA -0.416 52.691 53.050 0.095 0.000 0.845 57 N CB 1.707 40.249 38.487 0.093 0.000 1.321 57 N HN -0.057 nan 8.380 nan 0.000 0.481 58 Y N 0.633 120.916 120.300 -0.027 0.000 2.322 58 Y HA 0.140 4.689 4.550 -0.001 0.000 0.324 58 Y C -0.134 175.805 175.900 0.064 0.000 1.027 58 Y CA -0.704 57.394 58.100 -0.005 0.000 1.179 58 Y CB 1.131 39.575 38.460 -0.027 0.000 1.136 58 Y HN 0.467 nan 8.280 nan 0.000 0.449 59 E N 5.859 126.065 120.200 0.009 0.000 2.360 59 E HA 0.275 4.625 4.350 -0.001 0.000 0.269 59 E C -0.944 175.820 176.600 0.272 0.000 1.022 59 E CA -0.262 56.205 56.400 0.111 0.000 0.887 59 E CB 0.689 30.394 29.700 0.009 0.000 0.990 59 E HN 0.676 nan 8.360 nan 0.000 0.426 60 I N 5.649 126.361 120.570 0.236 0.000 2.304 60 I HA 0.094 4.264 4.170 -0.001 0.000 0.291 60 I C 0.828 177.037 176.117 0.154 0.000 1.018 60 I CA -0.157 61.297 61.300 0.257 0.000 1.260 60 I CB 1.057 39.155 38.000 0.163 0.000 1.390 60 I HN 0.577 nan 8.210 nan 0.000 0.475 61 K N 3.943 124.449 120.400 0.176 0.000 2.313 61 K HA 0.224 4.543 4.320 -0.001 0.000 0.197 61 K C 0.155 176.798 176.600 0.072 0.000 1.061 61 K CA 0.335 56.664 56.287 0.070 0.000 0.980 61 K CB 0.338 32.832 32.500 -0.008 0.000 0.888 61 K HN 0.535 nan 8.250 nan 0.000 0.502 62 N N 0.373 119.140 118.700 0.112 0.000 2.509 62 N HA 0.054 4.794 4.740 -0.001 0.000 0.280 62 N C 0.133 175.686 175.510 0.071 0.000 1.306 62 N CA -0.366 52.733 53.050 0.081 0.000 0.782 62 N CB 1.370 39.913 38.487 0.093 0.000 1.493 62 N HN -0.045 nan 8.380 nan 0.000 0.498 63 E N -0.060 120.165 120.200 0.042 0.000 2.347 63 E HA -0.049 4.301 4.350 -0.001 0.000 0.196 63 E C 1.185 177.818 176.600 0.054 0.000 1.008 63 E CA 0.536 56.947 56.400 0.018 0.000 0.852 63 E CB -0.187 29.516 29.700 0.005 0.000 0.783 63 E HN 0.606 nan 8.360 nan 0.000 0.505 64 A N 2.076 124.948 122.820 0.087 0.000 1.968 64 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 64 A C 1.780 179.457 177.584 0.156 0.000 1.169 64 A CA 1.349 53.458 52.037 0.121 0.000 0.638 64 A CB -0.184 18.890 19.000 0.124 0.000 0.812 64 A HN 0.020 nan 8.150 nan 0.000 0.446 65 D N -0.225 120.280 120.400 0.175 0.000 2.144 65 D HA -0.110 4.530 4.640 -0.001 0.000 0.200 65 D C 2.167 178.555 176.300 0.147 0.000 0.978 65 D CA 0.902 55.038 54.000 0.227 0.000 0.833 65 D CB -0.274 40.745 40.800 0.366 0.000 0.961 65 D HN 0.441 nan 8.370 nan 0.000 0.470 66 R N 0.122 120.670 120.500 0.080 0.000 2.081 66 R HA -0.060 4.279 4.340 -0.001 0.000 0.235 66 R C 2.261 178.733 176.300 0.288 0.000 1.131 66 R CA 1.306 57.420 56.100 0.024 0.000 0.960 66 R CB -0.474 29.598 30.300 -0.381 0.000 0.856 66 R HN 0.144 nan 8.270 nan 0.000 0.436 67 T N 1.802 116.491 114.554 0.224 0.000 2.777 67 T HA -0.115 4.235 4.350 -0.001 0.000 0.266 67 T C 1.740 176.580 174.700 0.233 0.000 1.040 67 T CA 0.914 63.171 62.100 0.261 0.000 1.141 67 T CB -0.188 68.817 68.868 0.228 0.000 0.868 67 T HN 0.079 nan 8.240 nan 0.000 0.444 68 L N 0.995 122.325 121.223 0.177 0.000 2.093 68 L HA 0.111 4.451 4.340 -0.001 0.000 0.208 68 L C 2.082 178.984 176.870 0.053 0.000 1.085 68 L CA 1.406 56.319 54.840 0.121 0.000 0.755 68 L CB -0.607 41.536 42.059 0.140 0.000 0.904 68 L HN 0.258 nan 8.230 nan 0.000 0.435 69 I N -1.757 118.857 120.570 0.073 0.000 2.315 69 I HA -0.316 3.853 4.170 -0.001 0.000 0.248 69 I C 2.311 178.517 176.117 0.148 0.000 1.117 69 I CA 1.386 62.724 61.300 0.064 0.000 1.404 69 I CB -0.373 37.744 38.000 0.195 0.000 1.071 69 I HN 0.334 nan 8.210 nan 0.000 0.419 70 Y N 1.703 122.093 120.300 0.151 0.000 2.145 70 Y HA -0.224 4.325 4.550 -0.001 0.000 0.286 70 Y C 2.365 178.279 175.900 0.024 0.000 1.145 70 Y CA 1.696 59.847 58.100 0.085 0.000 1.148 70 Y CB -0.190 38.333 38.460 0.105 0.000 0.981 70 Y HN 0.006 nan 8.280 nan 0.000 0.507 71 I N -0.771 119.862 120.570 0.106 0.000 2.286 71 I HA -0.340 3.829 4.170 -0.001 0.000 0.248 71 I C 2.181 178.260 176.117 -0.063 0.000 1.115 71 I CA 1.723 63.034 61.300 0.019 0.000 1.392 71 I CB -0.769 37.264 38.000 0.054 0.000 1.065 71 I HN 0.233 nan 8.210 nan 0.000 0.418 72 T N 1.440 115.950 114.554 -0.074 0.000 2.674 72 T HA -0.143 4.206 4.350 -0.001 0.000 0.265 72 T C 1.984 176.647 174.700 -0.061 0.000 1.039 72 T CA 1.317 63.363 62.100 -0.091 0.000 1.150 72 T CB -0.387 68.248 68.868 -0.388 0.000 0.864 72 T HN 0.247 nan 8.240 nan 0.000 0.427 73 L N -0.366 120.801 121.223 -0.094 0.000 2.127 73 L HA -0.130 4.210 4.340 -0.001 0.000 0.211 73 L C 2.403 179.153 176.870 -0.199 0.000 1.089 73 L CA 1.404 56.191 54.840 -0.088 0.000 0.757 73 L CB -0.480 41.497 42.059 -0.137 0.000 0.899 73 L HN 0.290 nan 8.230 nan 0.000 0.434 74 Y N 0.646 120.666 120.300 -0.467 0.000 2.184 74 Y HA -0.191 4.358 4.550 -0.001 0.000 0.290 74 Y C 2.386 178.060 175.900 -0.378 0.000 1.129 74 Y CA 1.103 58.891 58.100 -0.519 0.000 1.144 74 Y CB -0.237 37.873 38.460 -0.584 0.000 0.995 74 Y HN -0.006 nan 8.280 nan 0.000 0.513 75 I N -0.725 119.585 120.570 -0.433 0.000 2.181 75 I HA -0.451 3.719 4.170 -0.001 0.000 0.247 75 I C 2.479 178.206 176.117 -0.650 0.000 1.081 75 I CA 1.796 62.713 61.300 -0.638 0.000 1.340 75 I CB -0.663 36.856 38.000 -0.802 0.000 1.036 75 I HN 0.157 nan 8.210 nan 0.000 0.417 76 S N 0.031 115.482 115.700 -0.415 0.000 2.356 76 S HA -0.168 4.301 4.470 -0.001 0.000 0.223 76 S C 1.903 176.375 174.600 -0.214 0.000 1.032 76 S CA 1.152 59.249 58.200 -0.171 0.000 1.005 76 S CB -0.203 63.036 63.200 0.066 0.000 0.867 76 S HN 0.410 nan 8.310 nan 0.000 0.449 77 E N 0.807 120.827 120.200 -0.300 0.000 2.049 77 E HA -0.166 4.183 4.350 -0.001 0.000 0.198 77 E C 2.389 178.805 176.600 -0.307 0.000 1.007 77 E CA 1.166 57.406 56.400 -0.268 0.000 0.809 77 E CB -0.791 28.698 29.700 -0.351 0.000 0.749 77 E HN 0.521 nan 8.360 nan 0.000 0.450 78 C N 0.863 119.830 119.300 -0.555 0.000 2.413 78 C HA -0.118 4.342 4.460 -0.001 0.000 0.277 78 C C 2.892 177.722 174.990 -0.266 0.000 1.265 78 C CA 0.418 59.169 59.018 -0.445 0.000 1.752 78 C CB -1.276 26.116 27.740 -0.580 0.000 1.998 78 C HN 0.361 nan 8.230 nan 0.000 0.489 79 L N 0.327 121.393 121.223 -0.261 0.000 2.131 79 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 79 L C 2.576 179.401 176.870 -0.075 0.000 1.092 79 L CA 1.275 56.028 54.840 -0.146 0.000 0.759 79 L CB -0.560 41.455 42.059 -0.074 0.000 0.903 79 L HN 0.244 nan 8.230 nan 0.000 0.435 80 K N 0.472 120.830 120.400 -0.070 0.000 2.020 80 K HA -0.206 4.114 4.320 -0.001 0.000 0.212 80 K C 2.117 178.704 176.600 -0.022 0.000 1.050 80 K CA 1.621 57.891 56.287 -0.027 0.000 0.929 80 K CB -0.123 32.370 32.500 -0.012 0.000 0.714 80 K HN -0.031 nan 8.250 nan 0.000 0.443 81 K N -0.003 120.380 120.400 -0.030 0.000 1.991 81 K HA 0.018 4.338 4.320 -0.001 0.000 0.207 81 K C 1.730 178.328 176.600 -0.003 0.000 1.045 81 K CA 0.643 56.925 56.287 -0.009 0.000 0.937 81 K CB -0.486 32.013 32.500 -0.001 0.000 0.720 81 K HN -0.044 nan 8.250 nan 0.000 0.438 82 L N 1.804 123.012 121.223 -0.024 0.000 2.456 82 L HA -0.222 4.118 4.340 -0.001 0.000 0.225 82 L C 2.146 178.999 176.870 -0.029 0.000 1.142 82 L CA 1.569 56.411 54.840 0.003 0.000 0.796 82 L CB -0.542 41.475 42.059 -0.070 0.000 0.920 82 L HN 0.332 nan 8.230 nan 0.000 0.446 83 Q N -0.469 119.310 119.800 -0.035 0.000 1.994 83 Q HA -0.132 4.208 4.340 -0.001 0.000 0.198 83 Q C 0.464 176.457 176.000 -0.012 0.000 0.976 83 Q CA 1.055 56.835 55.803 -0.037 0.000 0.828 83 Q CB 0.142 28.866 28.738 -0.023 0.000 0.894 83 Q HN 0.182 nan 8.270 nan 0.000 0.432 84 K N 0.908 121.312 120.400 0.006 0.000 2.502 84 K HA 0.236 4.556 4.320 -0.001 0.000 0.244 84 K C -0.463 176.163 176.600 0.043 0.000 1.249 84 K CA 0.176 56.474 56.287 0.018 0.000 1.193 84 K CB -0.354 32.153 32.500 0.012 0.000 1.674 84 K HN 0.370 nan 8.250 nan 0.000 0.302 85 C N 0.795 120.140 119.300 0.076 0.000 2.686 85 C HA 0.501 4.961 4.460 -0.001 0.000 0.318 85 C C 0.543 175.628 174.990 0.158 0.000 1.160 85 C CA -0.965 58.128 59.018 0.125 0.000 1.396 85 C CB 1.014 28.881 27.740 0.211 0.000 1.924 85 C HN 0.490 nan 8.230 nan 0.000 0.471 86 N N 1.471 120.240 118.700 0.114 0.000 2.273 86 N HA 0.379 5.119 4.740 -0.001 0.000 0.231 86 N C -0.237 175.331 175.510 0.097 0.000 1.134 86 N CA 0.724 53.838 53.050 0.108 0.000 0.856 86 N CB 0.578 39.100 38.487 0.057 0.000 1.068 86 N HN 0.970 nan 8.380 nan 0.000 0.510 87 S N -2.143 113.606 115.700 0.082 0.000 2.579 87 S HA 0.203 4.673 4.470 -0.001 0.000 0.290 87 S C 0.327 174.654 174.600 -0.454 0.000 1.123 87 S CA -1.016 57.134 58.200 -0.083 0.000 0.894 87 S CB 1.697 64.851 63.200 -0.077 0.000 1.095 87 S HN 0.032 nan 8.310 nan 0.000 0.450 88 K N 1.689 121.629 120.400 -0.766 0.000 2.063 88 K HA -0.164 4.156 4.320 -0.001 0.000 0.208 88 K C 2.059 178.279 176.600 -0.632 0.000 1.048 88 K CA 2.341 57.863 56.287 -1.275 0.000 0.928 88 K CB -0.540 31.528 32.500 -0.720 0.000 0.713 88 K HN 0.784 nan 8.250 nan 0.000 0.442 89 S N 0.362 115.856 115.700 -0.344 0.000 2.382 89 S HA -0.240 4.230 4.470 -0.001 0.000 0.228 89 S C 2.131 176.635 174.600 -0.161 0.000 1.027 89 S CA 1.260 59.341 58.200 -0.198 0.000 0.991 89 S CB -0.398 62.727 63.200 -0.125 0.000 0.823 89 S HN 0.478 nan 8.310 nan 0.000 0.469 90 Q N 1.506 121.212 119.800 -0.157 0.000 2.050 90 Q HA -0.059 4.281 4.340 -0.001 0.000 0.202 90 Q C 2.282 178.238 176.000 -0.073 0.000 0.980 90 Q CA 1.642 57.394 55.803 -0.084 0.000 0.840 90 Q CB -0.886 27.824 28.738 -0.046 0.000 0.898 90 Q HN 0.700 nan 8.270 nan 0.000 0.424 91 G N 0.360 109.083 108.800 -0.128 0.000 2.432 91 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.219 91 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.219 91 G C 1.025 175.893 174.900 -0.054 0.000 1.135 91 G CA 0.709 45.786 45.100 -0.038 0.000 0.767 91 G HN 0.454 nan 8.290 nan 0.000 0.550 92 E N 0.101 120.232 120.200 -0.116 0.000 2.204 92 E HA -0.095 4.255 4.350 -0.001 0.000 0.195 92 E C 2.218 178.812 176.600 -0.010 0.000 0.990 92 E CA 0.663 57.027 56.400 -0.059 0.000 0.821 92 E CB 0.080 29.732 29.700 -0.081 0.000 0.750 92 E HN 0.185 nan 8.360 nan 0.000 0.477 93 K N 0.374 120.763 120.400 -0.018 0.000 2.314 93 K HA -0.018 4.301 4.320 -0.001 0.000 0.198 93 K C 1.770 178.382 176.600 0.020 0.000 1.045 93 K CA 0.544 56.834 56.287 0.005 0.000 0.988 93 K CB 0.217 32.713 32.500 -0.006 0.000 0.783 93 K HN -0.011 nan 8.250 nan 0.000 0.484 94 E N 0.920 121.130 120.200 0.016 0.000 2.107 94 E HA -0.038 4.311 4.350 -0.001 0.000 0.191 94 E C 2.147 178.773 176.600 0.043 0.000 0.982 94 E CA 1.510 57.927 56.400 0.029 0.000 0.809 94 E CB -0.225 29.492 29.700 0.028 0.000 0.756 94 E HN 0.230 nan 8.360 nan 0.000 0.459 95 M N -0.626 118.996 119.600 0.037 0.000 2.229 95 M HA -0.046 4.433 4.480 -0.001 0.000 0.264 95 M C 2.524 178.872 176.300 0.080 0.000 1.063 95 M CA 2.312 57.642 55.300 0.050 0.000 1.114 95 M CB -2.167 30.447 32.600 0.022 0.000 1.387 95 M HN 0.436 nan 8.290 nan 0.000 0.420 96 Y N -0.125 120.223 120.300 0.079 0.000 2.206 96 Y HA 0.186 4.735 4.550 -0.001 0.000 0.292 96 Y C 2.734 178.684 175.900 0.083 0.000 1.123 96 Y CA 2.606 60.766 58.100 0.101 0.000 1.142 96 Y CB -1.490 37.032 38.460 0.102 0.000 1.006 96 Y HN 0.624 nan 8.280 nan 0.000 0.518 97 T N -0.299 114.294 114.554 0.064 0.000 2.708 97 T HA -0.067 4.283 4.350 -0.001 0.000 0.266 97 T C 1.941 176.680 174.700 0.065 0.000 1.037 97 T CA 2.002 64.132 62.100 0.050 0.000 1.146 97 T CB -0.608 68.280 68.868 0.033 0.000 0.865 97 T HN 0.501 nan 8.240 nan 0.000 0.435 98 L N 1.168 122.451 121.223 0.100 0.000 2.478 98 L HA 0.321 4.661 4.340 -0.001 0.000 0.223 98 L C 2.510 179.551 176.870 0.284 0.000 1.140 98 L CA 1.397 56.341 54.840 0.174 0.000 0.842 98 L CB -0.531 41.651 42.059 0.204 0.000 0.953 98 L HN 0.300 nan 8.230 nan 0.000 0.452 99 G N -0.455 108.463 108.800 0.196 0.000 2.408 99 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.215 99 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.215 99 G C 1.367 176.318 174.900 0.086 0.000 1.156 99 G CA 0.557 45.743 45.100 0.144 0.000 0.793 99 G HN 0.316 nan 8.290 nan 0.000 0.535 100 I N 2.489 123.101 120.570 0.070 0.000 2.617 100 I HA -0.002 4.167 4.170 -0.001 0.000 0.256 100 I C 1.690 177.817 176.117 0.018 0.000 1.167 100 I CA 0.614 61.938 61.300 0.040 0.000 1.469 100 I CB -1.634 36.387 38.000 0.036 0.000 1.098 100 I HN 0.153 nan 8.210 nan 0.000 0.436 101 T N 1.165 115.719 114.554 0.001 0.000 2.933 101 T HA -0.078 4.272 4.350 -0.001 0.000 0.306 101 T C 0.519 175.141 174.700 -0.129 0.000 1.045 101 T CA -0.334 61.699 62.100 -0.112 0.000 1.143 101 T CB 0.491 69.217 68.868 -0.236 0.000 1.003 101 T HN 0.232 nan 8.240 nan 0.000 0.540 102 N N 3.180 121.797 118.700 -0.139 0.000 2.439 102 N HA 0.135 4.874 4.740 -0.001 0.000 0.243 102 N C -1.033 174.423 175.510 -0.090 0.000 1.088 102 N CA -0.373 52.641 53.050 -0.061 0.000 0.940 102 N CB -0.177 38.290 38.487 -0.033 0.000 1.180 102 N HN 0.533 nan 8.380 nan 0.000 0.505 103 F N 3.672 123.651 119.950 0.049 0.000 2.380 103 F HA 0.399 4.925 4.527 -0.000 0.000 0.325 103 F C -1.055 174.798 175.800 0.089 0.000 1.136 103 F CA -1.297 56.754 58.000 0.085 0.000 1.171 103 F CB 0.373 39.449 39.000 0.126 0.000 1.230 103 F HN 0.402 nan 8.300 nan 0.000 0.554 104 P HA 0.208 nan 4.420 nan 0.000 0.271 104 P C -0.818 176.600 177.300 0.197 0.000 1.244 104 P CA 0.052 63.292 63.100 0.233 0.000 0.793 104 P CB 1.026 32.887 31.700 0.269 0.000 0.984 105 I N -4.622 115.929 120.570 -0.032 0.000 3.174 105 I HA 0.611 4.781 4.170 -0.001 0.000 0.313 105 I C -3.018 172.616 176.117 -0.805 0.000 1.155 105 I CA -3.589 57.456 61.300 -0.425 0.000 0.977 105 I CB 1.795 39.637 38.000 -0.263 0.000 1.248 105 I HN -0.011 nan 8.210 nan 0.000 0.453 106 P HA 0.113 nan 4.420 nan 0.000 0.263 106 P C 0.641 177.795 177.300 -0.244 0.000 1.175 106 P CA 1.849 64.468 63.100 -0.801 0.000 0.761 106 P CB 0.453 31.897 31.700 -0.426 0.000 0.794 107 G N 1.823 110.604 108.800 -0.032 0.000 2.258 107 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.233 107 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.233 107 G C -0.024 174.903 174.900 0.046 0.000 1.006 107 G CA -0.269 44.845 45.100 0.022 0.000 0.620 107 G HN 0.559 nan 8.290 nan 0.000 0.511 108 E N 1.326 121.555 120.200 0.048 0.000 2.248 108 E HA 0.490 4.839 4.350 -0.001 0.000 0.272 108 E C -2.705 173.973 176.600 0.130 0.000 1.008 108 E CA -2.048 54.397 56.400 0.074 0.000 0.856 108 E CB 1.456 31.190 29.700 0.056 0.000 1.120 108 E HN 0.127 nan 8.360 nan 0.000 0.397 109 P HA 0.132 nan 4.420 nan 0.000 0.280 109 P C 0.409 177.778 177.300 0.114 0.000 1.244 109 P CA 0.395 63.554 63.100 0.098 0.000 0.784 109 P CB 0.933 32.672 31.700 0.066 0.000 0.913 110 G N 2.333 111.202 108.800 0.115 0.000 2.307 110 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.210 110 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.210 110 G C -0.222 174.766 174.900 0.147 0.000 1.005 110 G CA -0.550 44.619 45.100 0.115 0.000 0.634 110 G HN 0.512 nan 8.290 nan 0.000 0.496 111 F N 5.851 125.825 119.950 0.041 0.000 2.421 111 F HA 0.608 5.134 4.527 -0.002 0.000 0.358 111 F C -1.378 174.428 175.800 0.011 0.000 1.115 111 F CA -2.521 55.494 58.000 0.025 0.000 1.160 111 F CB 1.122 40.129 39.000 0.012 0.000 1.123 111 F HN 0.062 nan 8.300 nan 0.000 0.508 112 P HA 0.179 nan 4.420 nan 0.000 0.274 112 P C -0.093 176.834 177.300 -0.622 0.000 1.246 112 P CA -0.109 62.737 63.100 -0.425 0.000 0.795 112 P CB 1.319 32.822 31.700 -0.328 0.000 1.006 113 L N -1.689 119.402 121.223 -0.220 0.000 3.898 113 L HA -0.205 4.135 4.340 -0.001 0.000 0.407 113 L C 0.928 177.934 176.870 0.226 0.000 1.207 113 L CA -0.017 54.809 54.840 -0.023 0.000 0.931 113 L CB -2.304 39.745 42.059 -0.017 0.000 2.014 113 L HN 0.419 nan 8.230 nan 0.000 0.858 114 N N 0.646 119.488 118.700 0.237 0.000 2.573 114 N HA 0.022 4.762 4.740 -0.001 0.000 0.187 114 N C 1.700 177.360 175.510 0.250 0.000 1.107 114 N CA 1.214 54.474 53.050 0.350 0.000 0.918 114 N CB 0.195 38.841 38.487 0.266 0.000 0.966 114 N HN 0.683 nan 8.380 nan 0.000 0.448 115 A N -0.431 122.505 122.820 0.195 0.000 2.178 115 A HA 0.188 4.507 4.320 -0.001 0.000 0.211 115 A C 2.066 179.742 177.584 0.154 0.000 1.157 115 A CA 0.218 52.341 52.037 0.143 0.000 0.780 115 A CB 0.107 19.166 19.000 0.100 0.000 0.828 115 A HN 0.160 nan 8.150 nan 0.000 0.476 116 I N -2.269 118.439 120.570 0.229 0.000 3.039 116 I HA 0.085 4.255 4.170 -0.001 0.000 0.270 116 I C -0.197 176.008 176.117 0.148 0.000 1.150 116 I CA 0.184 61.594 61.300 0.182 0.000 1.448 116 I CB 0.226 38.352 38.000 0.210 0.000 1.197 116 I HN 0.200 nan 8.210 nan 0.000 0.450 117 Y N 1.811 122.236 120.300 0.208 0.000 2.350 117 Y HA 0.476 5.028 4.550 0.003 0.000 0.340 117 Y C 0.646 176.606 175.900 0.099 0.000 1.006 117 Y CA -1.202 57.008 58.100 0.182 0.000 1.166 117 Y CB 0.543 39.178 38.460 0.292 0.000 1.168 117 Y HN -0.009 nan 8.280 nan 0.000 0.502 118 A N 5.085 127.990 122.820 0.142 0.000 2.477 118 A HA 0.317 4.636 4.320 -0.001 0.000 0.246 118 A C 0.228 177.849 177.584 0.061 0.000 1.078 118 A CA -0.794 51.292 52.037 0.083 0.000 0.770 118 A CB -0.085 18.938 19.000 0.039 0.000 1.011 118 A HN 0.808 nan 8.150 nan 0.000 0.494 119 K N 3.233 123.655 120.400 0.036 0.000 2.107 119 K HA 0.506 4.825 4.320 -0.001 0.000 0.251 119 K C -2.565 174.026 176.600 -0.015 0.000 1.012 119 K CA -1.570 54.712 56.287 -0.009 0.000 0.920 119 K CB 0.184 32.681 32.500 -0.006 0.000 1.033 119 K HN 0.427 nan 8.250 nan 0.000 0.478 120 P HA -0.060 nan 4.420 nan 0.000 0.263 120 P C -0.227 177.064 177.300 -0.016 0.000 1.195 120 P CA 0.054 63.137 63.100 -0.028 0.000 0.762 120 P CB 1.167 32.844 31.700 -0.038 0.000 0.799 121 A N 3.862 126.674 122.820 -0.013 0.000 2.066 121 A HA -0.066 4.254 4.320 -0.001 0.000 0.218 121 A C 0.872 178.451 177.584 -0.008 0.000 1.157 121 A CA 1.217 53.250 52.037 -0.008 0.000 0.670 121 A CB -0.742 18.254 19.000 -0.007 0.000 0.804 121 A HN 0.811 nan 8.150 nan 0.000 0.453 122 N N -3.803 114.890 118.700 -0.011 0.000 3.277 122 N HA 0.313 5.053 4.740 -0.001 0.000 0.278 122 N C -0.148 175.354 175.510 -0.012 0.000 1.544 122 N CA -0.353 52.691 53.050 -0.010 0.000 0.869 122 N CB 0.506 38.987 38.487 -0.009 0.000 1.584 122 N HN -0.212 nan 8.380 nan 0.000 0.564 123 K N -0.311 120.083 120.400 -0.010 0.000 2.211 123 K HA -0.014 4.305 4.320 -0.001 0.000 0.203 123 K C 1.586 178.179 176.600 -0.012 0.000 1.050 123 K CA 1.529 57.809 56.287 -0.011 0.000 0.945 123 K CB -0.149 32.346 32.500 -0.008 0.000 0.732 123 K HN 0.606 nan 8.250 nan 0.000 0.451 124 Q N 0.306 120.098 119.800 -0.013 0.000 2.016 124 Q HA -0.152 4.188 4.340 -0.001 0.000 0.200 124 Q C 1.747 177.736 176.000 -0.018 0.000 0.978 124 Q CA 1.714 57.509 55.803 -0.014 0.000 0.833 124 Q CB -0.027 28.703 28.738 -0.014 0.000 0.895 124 Q HN 0.435 nan 8.270 nan 0.000 0.427 125 E N 0.403 120.590 120.200 -0.021 0.000 2.085 125 E HA -0.236 4.114 4.350 -0.001 0.000 0.194 125 E C 1.610 178.192 176.600 -0.029 0.000 0.994 125 E CA 1.446 57.830 56.400 -0.027 0.000 0.801 125 E CB -0.065 29.618 29.700 -0.028 0.000 0.743 125 E HN 0.389 nan 8.360 nan 0.000 0.453 126 D N 0.330 120.714 120.400 -0.027 0.000 2.123 126 D HA -0.182 4.458 4.640 -0.001 0.000 0.196 126 D C 1.729 178.013 176.300 -0.026 0.000 0.992 126 D CA 1.299 55.280 54.000 -0.031 0.000 0.833 126 D CB 0.196 40.981 40.800 -0.025 0.000 0.954 126 D HN 0.192 nan 8.370 nan 0.000 0.455 127 E N -0.477 119.713 120.200 -0.018 0.000 2.072 127 E HA -0.092 4.258 4.350 -0.001 0.000 0.190 127 E C 2.363 178.960 176.600 -0.006 0.000 0.982 127 E CA 0.590 56.984 56.400 -0.011 0.000 0.803 127 E CB 0.157 29.852 29.700 -0.007 0.000 0.755 127 E HN 0.209 nan 8.360 nan 0.000 0.453 128 V N 1.820 121.729 119.914 -0.009 0.000 2.358 128 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 128 V C 2.417 178.519 176.094 0.013 0.000 1.047 128 V CA 1.707 64.005 62.300 -0.002 0.000 1.035 128 V CB -0.390 31.421 31.823 -0.021 0.000 0.658 128 V HN 0.302 nan 8.190 nan 0.000 0.452 129 M N -0.382 119.213 119.600 -0.008 0.000 2.132 129 M HA -0.177 4.302 4.480 -0.001 0.000 0.263 129 M C 2.454 178.741 176.300 -0.022 0.000 1.065 129 M CA 1.769 57.067 55.300 -0.005 0.000 1.122 129 M CB -0.193 32.379 32.600 -0.046 0.000 1.365 129 M HN 0.149 nan 8.290 nan 0.000 0.411 130 R N -0.152 120.327 120.500 -0.035 0.000 2.120 130 R HA -0.106 4.233 4.340 -0.001 0.000 0.234 130 R C 2.158 178.441 176.300 -0.028 0.000 1.123 130 R CA 1.424 57.499 56.100 -0.042 0.000 0.975 130 R CB -0.349 29.935 30.300 -0.027 0.000 0.866 130 R HN 0.510 nan 8.270 nan 0.000 0.446 131 A N -0.159 122.663 122.820 0.003 0.000 1.898 131 A HA -0.155 4.165 4.320 -0.001 0.000 0.214 131 A C 1.860 179.466 177.584 0.037 0.000 1.183 131 A CA 0.684 52.732 52.037 0.019 0.000 0.622 131 A CB -0.593 18.429 19.000 0.036 0.000 0.824 131 A HN 0.377 nan 8.150 nan 0.000 0.444 132 Y N 0.331 120.585 120.300 -0.076 0.000 2.165 132 Y HA -0.178 4.371 4.550 -0.001 0.000 0.286 132 Y C 1.895 177.718 175.900 -0.127 0.000 1.155 132 Y CA 1.575 59.624 58.100 -0.085 0.000 1.164 132 Y CB -0.415 37.994 38.460 -0.086 0.000 0.978 132 Y HN 0.195 nan 8.280 nan 0.000 0.513 133 L N 0.556 121.646 121.223 -0.222 0.000 2.017 133 L HA -0.252 4.087 4.340 -0.001 0.000 0.208 133 L C 2.728 179.432 176.870 -0.277 0.000 1.073 133 L CA 2.175 56.786 54.840 -0.382 0.000 0.745 133 L CB -1.348 40.481 42.059 -0.384 0.000 0.894 133 L HN 0.340 nan 8.230 nan 0.000 0.432 134 Q N -0.794 118.904 119.800 -0.170 0.000 2.030 134 Q HA -0.301 4.039 4.340 -0.001 0.000 0.204 134 Q C 2.294 178.173 176.000 -0.202 0.000 0.986 134 Q CA 2.088 57.807 55.803 -0.140 0.000 0.843 134 Q CB -0.153 28.549 28.738 -0.059 0.000 0.904 134 Q HN 0.576 nan 8.270 nan 0.000 0.420 135 Q N 0.010 119.704 119.800 -0.177 0.000 2.112 135 Q HA -0.194 4.146 4.340 -0.001 0.000 0.206 135 Q C 2.163 177.975 176.000 -0.314 0.000 0.987 135 Q CA 1.512 57.200 55.803 -0.191 0.000 0.858 135 Q CB -0.102 28.589 28.738 -0.078 0.000 0.905 135 Q HN 0.475 nan 8.270 nan 0.000 0.420 136 L N -0.174 120.825 121.223 -0.374 0.000 2.056 136 L HA -0.162 4.178 4.340 -0.001 0.000 0.207 136 L C 2.568 179.252 176.870 -0.311 0.000 1.078 136 L CA 1.156 55.785 54.840 -0.351 0.000 0.749 136 L CB -0.339 41.480 42.059 -0.399 0.000 0.901 136 L HN 0.183 nan 8.230 nan 0.000 0.433 137 R N -0.565 119.693 120.500 -0.404 0.000 2.189 137 R HA -0.130 4.210 4.340 -0.001 0.000 0.223 137 R C 2.235 178.387 176.300 -0.247 0.000 1.092 137 R CA 0.728 56.475 56.100 -0.589 0.000 0.989 137 R CB -0.073 29.728 30.300 -0.833 0.000 0.876 137 R HN 0.481 nan 8.270 nan 0.000 0.457 138 Q N 0.373 119.924 119.800 -0.415 0.000 2.013 138 Q HA -0.127 4.212 4.340 -0.001 0.000 0.195 138 Q C 1.930 177.462 176.000 -0.781 0.000 0.974 138 Q CA 1.100 56.468 55.803 -0.725 0.000 0.826 138 Q CB -0.200 27.747 28.738 -1.319 0.000 0.895 138 Q HN 0.142 nan 8.270 nan 0.000 0.448 139 E N 0.583 120.351 120.200 -0.720 0.000 2.085 139 E HA -0.131 4.219 4.350 -0.001 0.000 0.194 139 E C 1.948 178.462 176.600 -0.144 0.000 0.994 139 E CA 1.837 58.053 56.400 -0.306 0.000 0.801 139 E CB -0.217 29.396 29.700 -0.143 0.000 0.743 139 E HN 0.248 nan 8.360 nan 0.000 0.453 140 T N -0.779 113.698 114.554 -0.129 0.000 2.674 140 T HA -0.126 4.224 4.350 -0.001 0.000 0.265 140 T C 1.723 176.388 174.700 -0.057 0.000 1.039 140 T CA 1.528 63.596 62.100 -0.054 0.000 1.150 140 T CB -0.807 68.079 68.868 0.030 0.000 0.864 140 T HN 0.428 nan 8.240 nan 0.000 0.427 141 G N 0.849 109.646 108.800 -0.004 0.000 2.448 141 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.219 141 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.219 141 G C 1.480 176.351 174.900 -0.049 0.000 1.127 141 G CA 0.489 45.566 45.100 -0.038 0.000 0.766 141 G HN 0.412 nan 8.290 nan 0.000 0.552 142 L N -0.004 121.200 121.223 -0.031 0.000 2.240 142 L HA 0.253 4.592 4.340 -0.001 0.000 0.211 142 L C 2.668 179.541 176.870 0.006 0.000 1.106 142 L CA 1.138 55.999 54.840 0.035 0.000 0.793 142 L CB -0.163 41.994 42.059 0.163 0.000 0.927 142 L HN 0.096 nan 8.230 nan 0.000 0.446 143 R N -1.267 119.216 120.500 -0.028 0.000 2.173 143 R HA 0.088 4.428 4.340 -0.001 0.000 0.208 143 R C 2.041 178.281 176.300 -0.101 0.000 1.035 143 R CA 0.504 56.580 56.100 -0.041 0.000 1.004 143 R CB -0.184 30.094 30.300 -0.037 0.000 0.917 143 R HN 0.309 nan 8.270 nan 0.000 0.462 144 L N 0.141 121.266 121.223 -0.163 0.000 2.456 144 L HA -0.145 4.195 4.340 -0.001 0.000 0.224 144 L C 1.620 178.339 176.870 -0.252 0.000 1.148 144 L CA 0.645 55.298 54.840 -0.312 0.000 0.825 144 L CB -0.047 41.785 42.059 -0.379 0.000 0.937 144 L HN 0.366 nan 8.230 nan 0.000 0.450 145 C N -0.540 118.714 119.300 -0.077 0.000 2.519 145 C HA -0.048 4.412 4.460 -0.001 0.000 0.281 145 C C 2.045 177.112 174.990 0.128 0.000 1.331 145 C CA -0.019 59.058 59.018 0.098 0.000 1.725 145 C CB -0.304 27.456 27.740 0.034 0.000 2.079 145 C HN 0.403 nan 8.230 nan 0.000 0.496 146 E N 0.629 120.848 120.200 0.031 0.000 2.405 146 E HA -0.055 4.295 4.350 -0.001 0.000 0.194 146 E C 1.320 177.949 176.600 0.049 0.000 1.149 146 E CA 0.410 56.838 56.400 0.045 0.000 0.933 146 E CB 0.167 29.881 29.700 0.022 0.000 1.028 146 E HN 0.513 nan 8.360 nan 0.000 0.487 147 K N -1.019 119.385 120.400 0.008 0.000 2.642 147 K HA 0.081 4.400 4.320 -0.001 0.000 0.214 147 K C 1.794 178.359 176.600 -0.059 0.000 1.451 147 K CA 0.209 56.489 56.287 -0.013 0.000 0.917 147 K CB -0.393 32.001 32.500 -0.177 0.000 1.779 147 K HN -0.087 nan 8.250 nan 0.000 0.447 148 V N 2.162 121.827 119.914 -0.415 0.000 2.660 148 V HA -0.169 3.951 4.120 -0.001 0.000 0.257 148 V C 0.872 176.756 176.094 -0.349 0.000 1.088 148 V CA 1.483 63.487 62.300 -0.492 0.000 1.106 148 V CB -0.615 30.792 31.823 -0.693 0.000 0.686 148 V HN 0.026 nan 8.190 nan 0.000 0.481 149 F N -0.197 119.740 119.950 -0.022 0.000 2.425 149 F HA 0.544 5.070 4.527 -0.001 0.000 0.331 149 F C 0.477 176.315 175.800 0.063 0.000 1.085 149 F CA -0.491 57.524 58.000 0.025 0.000 1.028 149 F CB 0.556 39.553 39.000 -0.006 0.000 1.177 149 F HN -0.045 nan 8.300 nan 0.000 0.487 150 D N 3.122 123.659 120.400 0.228 0.000 2.349 150 D HA 0.588 5.228 4.640 -0.001 0.000 0.232 150 D C -1.572 174.816 176.300 0.147 0.000 1.071 150 D CA -1.440 52.663 54.000 0.171 0.000 0.832 150 D CB 0.050 40.939 40.800 0.149 0.000 1.086 150 D HN 0.429 nan 8.370 nan 0.000 0.504 158 K N 2.327 122.613 120.400 -0.190 0.000 2.362 158 K HA -0.013 4.307 4.320 -0.001 0.000 0.200 158 K C 0.567 176.973 176.600 -0.323 0.000 1.046 158 K CA 0.841 56.936 56.287 -0.321 0.000 0.952 158 K CB -0.216 31.971 32.500 -0.522 0.000 0.753 158 K HN 0.690 nan 8.250 nan 0.000 0.466 159 W N -0.516 120.829 121.300 0.076 0.000 3.077 159 W HA 0.126 4.786 4.660 -0.001 0.000 0.245 159 W C 0.658 177.230 176.519 0.088 0.000 1.316 159 W CA -0.602 56.765 57.345 0.037 0.000 1.537 159 W CB -0.072 29.379 29.460 -0.015 0.000 1.131 159 W HN 0.149 nan 8.180 nan 0.000 0.695 160 W N -2.089 119.388 121.300 0.296 0.000 2.974 160 W HA 0.023 4.683 4.660 -0.001 0.000 0.250 160 W C 2.024 178.685 176.519 0.237 0.000 1.074 160 W CA 0.413 57.938 57.345 0.301 0.000 1.410 160 W CB -0.040 29.472 29.460 0.086 0.000 0.846 160 W HN -0.406 nan 8.180 nan 0.000 0.680 161 T N -0.301 114.428 114.554 0.292 0.000 2.985 161 T HA -0.168 4.182 4.350 -0.001 0.000 0.266 161 T C 1.678 176.420 174.700 0.069 0.000 1.076 161 T CA 1.378 63.552 62.100 0.124 0.000 1.135 161 T CB -0.805 68.060 68.868 -0.005 0.000 0.890 161 T HN 0.328 nan 8.240 nan 0.000 0.480 162 C N 1.022 120.312 119.300 -0.016 0.000 2.422 162 C HA 0.016 4.476 4.460 -0.001 0.000 0.279 162 C C 2.147 177.021 174.990 -0.194 0.000 1.305 162 C CA -0.103 58.802 59.018 -0.188 0.000 1.757 162 C CB -2.163 25.358 27.740 -0.364 0.000 1.962 162 C HN 0.419 nan 8.230 nan 0.000 0.499 163 F N 1.011 121.000 119.950 0.064 0.000 2.661 163 F HA 0.070 4.597 4.527 -0.000 0.000 0.298 163 F C 2.522 178.361 175.800 0.065 0.000 1.137 163 F CA 0.881 58.907 58.000 0.043 0.000 1.454 163 F CB -0.816 38.281 39.000 0.162 0.000 1.103 163 F HN 0.131 nan 8.300 nan 0.000 0.577 164 V N 0.965 121.006 119.914 0.212 0.000 2.527 164 V HA -0.333 3.787 4.120 -0.001 0.000 0.255 164 V C 1.947 178.087 176.094 0.077 0.000 1.081 164 V CA 2.122 64.497 62.300 0.126 0.000 1.092 164 V CB -0.322 31.540 31.823 0.064 0.000 0.673 164 V HN 0.354 nan 8.190 nan 0.000 0.470 165 K N -0.696 119.732 120.400 0.046 0.000 2.426 165 K HA 0.124 4.443 4.320 -0.001 0.000 0.193 165 K C 0.531 177.142 176.600 0.018 0.000 1.028 165 K CA -0.135 56.164 56.287 0.021 0.000 1.047 165 K CB 0.179 32.677 32.500 -0.003 0.000 0.821 165 K HN 0.319 nan 8.250 nan 0.000 0.513 166 R N 1.833 122.348 120.500 0.024 0.000 2.357 166 R HA 0.205 4.545 4.340 -0.001 0.000 0.296 166 R C -0.254 176.066 176.300 0.034 0.000 1.052 166 R CA 0.024 56.113 56.100 -0.018 0.000 0.988 166 R CB 0.781 30.993 30.300 -0.147 0.000 1.025 166 R HN 0.168 nan 8.270 nan 0.000 0.469 167 Q N 2.308 122.124 119.800 0.027 0.000 2.327 167 Q HA 0.233 4.572 4.340 -0.001 0.000 0.270 167 Q C -0.794 175.263 176.000 0.096 0.000 1.022 167 Q CA -0.735 55.107 55.803 0.065 0.000 0.773 167 Q CB 1.796 30.554 28.738 0.034 0.000 1.251 167 Q HN 0.362 nan 8.270 nan 0.000 0.457 168 F N 3.859 123.796 119.950 -0.023 0.000 2.602 168 F HA -0.065 4.462 4.527 -0.001 0.000 0.385 168 F C 0.989 176.794 175.800 0.009 0.000 1.063 168 F CA 0.897 58.891 58.000 -0.011 0.000 1.233 168 F CB 0.191 39.184 39.000 -0.013 0.000 1.067 168 F HN 0.823 nan 8.300 nan 0.000 0.564 169 M N 3.853 123.146 119.600 -0.512 0.000 2.811 169 M HA -0.436 4.044 4.480 -0.001 0.000 0.183 169 M C 0.484 176.681 176.300 -0.171 0.000 0.618 169 M CA 1.164 56.216 55.300 -0.413 0.000 0.633 169 M CB -1.782 30.473 32.600 -0.575 0.000 2.305 169 M HN 0.776 nan 8.290 nan 0.000 0.472 170 N N 0.050 118.696 118.700 -0.090 0.000 2.735 170 N HA -0.127 4.612 4.740 -0.001 0.000 0.248 170 N C -0.602 174.880 175.510 -0.047 0.000 1.083 170 N CA 1.339 54.363 53.050 -0.044 0.000 0.703 170 N CB -0.335 38.131 38.487 -0.036 0.000 1.005 170 N HN 0.542 nan 8.380 nan 0.000 0.550 171 K N -0.153 120.216 120.400 -0.051 0.000 2.350 171 K HA 0.667 4.987 4.320 -0.001 0.000 0.241 171 K C -0.042 176.535 176.600 -0.038 0.000 0.994 171 K CA -0.533 55.716 56.287 -0.062 0.000 0.839 171 K CB 2.518 34.955 32.500 -0.105 0.000 1.244 171 K HN 0.046 nan 8.250 nan 0.000 0.443 172 S N 0.600 116.265 115.700 -0.058 0.000 2.536 172 S HA 0.381 4.850 4.470 -0.001 0.000 0.271 172 S C 0.506 175.074 174.600 -0.054 0.000 1.134 172 S CA -0.655 57.522 58.200 -0.038 0.000 0.897 172 S CB 0.901 64.100 63.200 -0.002 0.000 1.094 172 S HN 0.566 nan 8.310 nan 0.000 0.473 173 L N 2.207 123.398 121.223 -0.052 0.000 2.313 173 L HA 0.124 4.463 4.340 -0.001 0.000 0.214 173 L C 1.201 178.173 176.870 0.169 0.000 1.119 173 L CA 0.501 55.337 54.840 -0.006 0.000 0.809 173 L CB -0.216 41.731 42.059 -0.186 0.000 0.933 173 L HN 0.487 nan 8.230 nan 0.000 0.449 174 S N 0.000 115.791 115.700 0.151 0.000 2.498 174 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 174 S CA 0.000 58.307 58.200 0.178 0.000 1.107 174 S CB 0.000 63.286 63.200 0.143 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517