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 2pmh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDEIDLRILK ILQYNAKYSL DEIAREIRIP KSTLSYRIKK LEKDGVIKGY DATA SEQUENCE YAYINPASLN LDYIVITSVK AKYGKNYHVE LGNKLAQIPG VWGVYFVLGD DATA SEQUENCE NDFIVMARYK TREEFMEKFL ERVMSIPEVE RASTQVVVKI IKESPNIVIF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 D N 0.028 120.432 120.400 0.008 0.000 2.585 2 D HA 0.403 5.047 4.640 0.007 0.000 0.254 2 D C 0.280 176.585 176.300 0.009 0.000 1.067 2 D CA -0.632 53.374 54.000 0.011 0.000 1.090 2 D CB 0.733 41.542 40.800 0.015 0.000 1.408 2 D HN 0.608 nan 8.370 nan 0.000 0.554 3 E N -0.512 119.694 120.200 0.010 0.000 2.219 3 E HA -0.146 4.208 4.350 0.007 0.000 0.198 3 E C 1.671 178.276 176.600 0.008 0.000 0.998 3 E CA 0.733 57.139 56.400 0.010 0.000 0.818 3 E CB -0.116 29.590 29.700 0.009 0.000 0.741 3 E HN 0.419 nan 8.360 nan 0.000 0.477 4 I N 1.833 122.409 120.570 0.009 0.000 2.286 4 I HA -0.199 3.975 4.170 0.007 0.000 0.245 4 I C 1.822 177.942 176.117 0.005 0.000 1.104 4 I CA 1.235 62.539 61.300 0.008 0.000 1.397 4 I CB -0.910 37.098 38.000 0.014 0.000 1.072 4 I HN 0.062 nan 8.210 nan 0.000 0.417 5 D N 0.890 121.292 120.400 0.004 0.000 2.117 5 D HA -0.146 4.499 4.640 0.007 0.000 0.197 5 D C 2.435 178.733 176.300 -0.002 0.000 0.987 5 D CA 1.023 55.021 54.000 -0.003 0.000 0.829 5 D CB -0.121 40.674 40.800 -0.009 0.000 0.961 5 D HN 0.293 nan 8.370 nan 0.000 0.460 6 L N 0.722 121.946 121.223 0.001 0.000 2.079 6 L HA -0.151 4.194 4.340 0.007 0.000 0.210 6 L C 2.652 179.526 176.870 0.007 0.000 1.081 6 L CA 1.030 55.873 54.840 0.004 0.000 0.752 6 L CB -0.302 41.763 42.059 0.010 0.000 0.896 6 L HN -0.034 nan 8.230 nan 0.000 0.433 7 R N 0.092 120.595 120.500 0.005 0.000 2.092 7 R HA -0.080 4.265 4.340 0.007 0.000 0.231 7 R C 2.207 178.507 176.300 0.000 0.000 1.119 7 R CA 1.257 57.359 56.100 0.002 0.000 0.970 7 R CB -0.426 29.872 30.300 -0.004 0.000 0.864 7 R HN 0.406 nan 8.270 nan 0.000 0.440 8 I N 1.042 121.612 120.570 0.000 0.000 2.202 8 I HA -0.271 3.903 4.170 0.007 0.000 0.242 8 I C 2.392 178.520 176.117 0.017 0.000 1.091 8 I CA 1.253 62.555 61.300 0.004 0.000 1.368 8 I CB -0.329 37.674 38.000 0.005 0.000 1.058 8 I HN 0.080 nan 8.210 nan 0.000 0.410 9 L N 0.633 121.861 121.223 0.009 0.000 2.083 9 L HA -0.230 4.114 4.340 0.007 0.000 0.209 9 L C 2.545 179.421 176.870 0.011 0.000 1.083 9 L CA 1.383 56.223 54.840 0.001 0.000 0.752 9 L CB -0.572 41.476 42.059 -0.019 0.000 0.899 9 L HN 0.227 nan 8.230 nan 0.000 0.433 10 K N 0.442 120.857 120.400 0.024 0.000 2.360 10 K HA -0.132 4.192 4.320 0.007 0.000 0.201 10 K C 1.846 178.532 176.600 0.143 0.000 1.046 10 K CA 0.949 57.271 56.287 0.059 0.000 0.945 10 K CB 0.094 32.628 32.500 0.057 0.000 0.750 10 K HN 0.318 nan 8.250 nan 0.000 0.464 11 I N 0.001 120.633 120.570 0.103 0.000 2.556 11 I HA -0.163 4.011 4.170 0.007 0.000 0.251 11 I C 1.762 178.003 176.117 0.207 0.000 1.105 11 I CA 0.415 61.801 61.300 0.144 0.000 1.436 11 I CB -0.013 38.000 38.000 0.022 0.000 1.139 11 I HN 0.068 nan 8.210 nan 0.000 0.438 12 L N 1.117 122.422 121.223 0.138 0.000 2.265 12 L HA -0.197 4.147 4.340 0.007 0.000 0.215 12 L C 2.641 179.560 176.870 0.082 0.000 1.117 12 L CA 1.155 56.083 54.840 0.146 0.000 0.782 12 L CB -0.667 41.477 42.059 0.141 0.000 0.914 12 L HN 0.459 nan 8.230 nan 0.000 0.441 13 Q N -1.048 118.756 119.800 0.007 0.000 2.297 13 Q HA -0.187 4.157 4.340 0.007 0.000 0.204 13 Q C 1.719 177.602 176.000 -0.196 0.000 0.962 13 Q CA 1.419 57.140 55.803 -0.137 0.000 0.879 13 Q CB -0.200 28.396 28.738 -0.236 0.000 0.947 13 Q HN 0.414 nan 8.270 nan 0.000 0.462 14 Y N 0.424 120.715 120.300 -0.016 0.000 2.353 14 Y HA 0.232 4.786 4.550 0.007 0.000 0.294 14 Y C 0.650 176.553 175.900 0.004 0.000 1.135 14 Y CA 0.424 58.514 58.100 -0.016 0.000 1.176 14 Y CB 0.771 39.242 38.460 0.017 0.000 1.124 14 Y HN 0.133 nan 8.280 nan 0.000 0.537 15 N N -0.423 118.419 118.700 0.238 0.000 2.594 15 N HA 0.290 5.035 4.740 0.007 0.000 0.280 15 N C -0.475 175.114 175.510 0.132 0.000 1.156 15 N CA 0.275 53.375 53.050 0.084 0.000 0.831 15 N CB 1.626 40.015 38.487 -0.163 0.000 1.379 15 N HN 0.127 nan 8.380 nan 0.000 0.536 16 A N 2.691 125.567 122.820 0.093 0.000 2.251 16 A HA 0.101 4.425 4.320 0.007 0.000 0.209 16 A C 1.328 178.912 177.584 0.002 0.000 1.187 16 A CA 0.547 52.647 52.037 0.104 0.000 0.823 16 A CB 0.104 19.219 19.000 0.192 0.000 0.846 16 A HN 0.416 nan 8.150 nan 0.000 0.486 17 K N -0.669 119.707 120.400 -0.040 0.000 2.446 17 K HA 0.273 4.597 4.320 0.007 0.000 0.203 17 K C -0.769 175.788 176.600 -0.072 0.000 1.027 17 K CA -0.321 55.919 56.287 -0.077 0.000 1.166 17 K CB -0.557 31.885 32.500 -0.098 0.000 0.869 17 K HN 0.432 nan 8.250 nan 0.000 0.504 18 Y N 0.245 120.537 120.300 -0.014 0.000 2.314 18 Y HA 0.100 4.654 4.550 0.007 0.000 0.334 18 Y C 1.016 176.903 175.900 -0.021 0.000 1.266 18 Y CA -0.585 57.509 58.100 -0.010 0.000 1.391 18 Y CB 0.732 39.192 38.460 -0.000 0.000 1.306 18 Y HN 0.009 nan 8.280 nan 0.000 0.558 19 S N 1.758 117.589 115.700 0.219 0.000 2.562 19 S HA 0.259 4.733 4.470 0.007 0.000 0.275 19 S C 0.909 175.549 174.600 0.066 0.000 1.281 19 S CA -0.797 57.461 58.200 0.098 0.000 1.045 19 S CB 0.703 63.948 63.200 0.074 0.000 0.962 19 S HN 0.734 nan 8.310 nan 0.000 0.503 20 L N 0.926 122.169 121.223 0.034 0.000 2.129 20 L HA -0.159 4.185 4.340 0.007 0.000 0.212 20 L C 2.079 178.953 176.870 0.006 0.000 1.087 20 L CA 1.425 56.275 54.840 0.017 0.000 0.757 20 L CB -0.560 41.507 42.059 0.013 0.000 0.896 20 L HN 0.733 nan 8.230 nan 0.000 0.434 21 D N -0.097 120.310 120.400 0.010 0.000 2.117 21 D HA -0.170 4.474 4.640 0.007 0.000 0.198 21 D C 2.059 178.353 176.300 -0.011 0.000 0.982 21 D CA 1.208 55.209 54.000 0.002 0.000 0.828 21 D CB 0.029 40.834 40.800 0.008 0.000 0.967 21 D HN 0.449 nan 8.370 nan 0.000 0.464 22 E N 0.328 120.524 120.200 -0.006 0.000 2.106 22 E HA -0.097 4.257 4.350 0.007 0.000 0.192 22 E C 2.382 178.913 176.600 -0.115 0.000 0.984 22 E CA 0.438 56.813 56.400 -0.040 0.000 0.806 22 E CB 0.091 29.795 29.700 0.007 0.000 0.750 22 E HN 0.317 nan 8.360 nan 0.000 0.458 23 I N 1.076 121.578 120.570 -0.113 0.000 2.163 23 I HA -0.220 3.954 4.170 0.007 0.000 0.240 23 I C 2.595 178.663 176.117 -0.080 0.000 1.081 23 I CA 0.897 62.115 61.300 -0.138 0.000 1.353 23 I CB -0.382 37.568 38.000 -0.083 0.000 1.054 23 I HN 0.053 nan 8.210 nan 0.000 0.407 24 A N 0.699 123.493 122.820 -0.043 0.000 1.978 24 A HA -0.246 4.078 4.320 0.007 0.000 0.220 24 A C 2.444 180.010 177.584 -0.030 0.000 1.170 24 A CA 1.739 53.761 52.037 -0.025 0.000 0.636 24 A CB -0.683 18.311 19.000 -0.010 0.000 0.810 24 A HN 0.384 nan 8.150 nan 0.000 0.448 25 R N -0.792 119.684 120.500 -0.039 0.000 2.153 25 R HA -0.091 4.253 4.340 0.007 0.000 0.218 25 R C 1.988 178.260 176.300 -0.048 0.000 1.072 25 R CA 1.457 57.535 56.100 -0.037 0.000 0.990 25 R CB -0.085 30.195 30.300 -0.033 0.000 0.889 25 R HN 0.498 nan 8.270 nan 0.000 0.452 26 E N 0.990 121.146 120.200 -0.073 0.000 2.112 26 E HA -0.099 4.255 4.350 0.007 0.000 0.190 26 E C 1.792 178.356 176.600 -0.060 0.000 0.979 26 E CA 1.356 57.707 56.400 -0.081 0.000 0.814 26 E CB -0.077 29.542 29.700 -0.135 0.000 0.762 26 E HN 0.582 nan 8.360 nan 0.000 0.460 27 I N -3.146 117.392 120.570 -0.054 0.000 3.226 27 I HA 0.216 4.390 4.170 0.007 0.000 0.277 27 I C -0.047 176.057 176.117 -0.022 0.000 1.243 27 I CA -0.015 61.264 61.300 -0.035 0.000 1.459 27 I CB 0.212 38.194 38.000 -0.030 0.000 1.093 27 I HN -0.148 nan 8.210 nan 0.000 0.453 28 R N 2.388 122.875 120.500 -0.022 0.000 3.223 28 R HA -0.073 4.271 4.340 0.007 0.000 0.262 28 R C -0.706 175.591 176.300 -0.006 0.000 1.052 28 R CA 0.980 57.072 56.100 -0.014 0.000 0.700 28 R CB -2.479 27.814 30.300 -0.012 0.000 1.217 28 R HN 0.872 nan 8.270 nan 0.000 0.408 29 I N -4.065 116.502 120.570 -0.004 0.000 3.006 29 I HA 0.639 4.813 4.170 0.007 0.000 0.306 29 I C -2.455 173.666 176.117 0.007 0.000 1.250 29 I CA -2.973 58.330 61.300 0.005 0.000 0.996 29 I CB 2.766 40.773 38.000 0.012 0.000 1.261 29 I HN -0.246 nan 8.210 nan 0.000 0.442 30 P HA 0.040 nan 4.420 nan 0.000 0.260 30 P C 0.294 177.606 177.300 0.019 0.000 1.185 30 P CA 0.003 63.110 63.100 0.012 0.000 0.763 30 P CB 0.578 32.285 31.700 0.012 0.000 0.776 31 K N 2.808 123.217 120.400 0.014 0.000 2.228 31 K HA -0.202 4.122 4.320 0.007 0.000 0.205 31 K C 1.570 178.187 176.600 0.029 0.000 1.045 31 K CA 2.079 58.376 56.287 0.017 0.000 0.931 31 K CB -0.108 32.399 32.500 0.012 0.000 0.727 31 K HN 0.535 nan 8.250 nan 0.000 0.458 32 S N -0.758 114.960 115.700 0.030 0.000 2.383 32 S HA -0.090 4.384 4.470 0.007 0.000 0.227 32 S C 1.915 176.557 174.600 0.071 0.000 1.026 32 S CA 1.512 59.736 58.200 0.040 0.000 0.981 32 S CB -0.358 62.856 63.200 0.022 0.000 0.818 32 S HN 0.245 nan 8.310 nan 0.000 0.472 33 T N 3.028 117.623 114.554 0.068 0.000 2.770 33 T HA 0.100 4.455 4.350 0.007 0.000 0.263 33 T C 1.709 176.490 174.700 0.136 0.000 1.039 33 T CA 1.104 63.273 62.100 0.114 0.000 1.142 33 T CB -0.636 68.278 68.868 0.078 0.000 0.868 33 T HN 0.298 nan 8.240 nan 0.000 0.435 34 L N 1.602 122.871 121.223 0.076 0.000 2.021 34 L HA -0.139 4.205 4.340 0.007 0.000 0.215 34 L C 2.500 179.403 176.870 0.055 0.000 1.074 34 L CA 2.192 57.063 54.840 0.052 0.000 0.760 34 L CB -1.251 40.825 42.059 0.029 0.000 0.889 34 L HN 0.210 nan 8.230 nan 0.000 0.433 35 S N -2.059 113.680 115.700 0.065 0.000 2.383 35 S HA -0.282 4.193 4.470 0.007 0.000 0.229 35 S C 2.024 176.672 174.600 0.079 0.000 1.030 35 S CA 1.419 59.656 58.200 0.061 0.000 1.002 35 S CB -0.692 62.545 63.200 0.062 0.000 0.829 35 S HN 0.693 nan 8.310 nan 0.000 0.467 36 Y N 1.967 122.274 120.300 0.013 0.000 2.133 36 Y HA -0.008 4.546 4.550 0.007 0.000 0.287 36 Y C 2.322 178.232 175.900 0.017 0.000 1.134 36 Y CA 1.827 59.935 58.100 0.014 0.000 1.133 36 Y CB -0.591 37.875 38.460 0.010 0.000 0.987 36 Y HN 0.162 nan 8.280 nan 0.000 0.502 37 R N 0.149 120.557 120.500 -0.154 0.000 2.083 37 R HA -0.188 4.156 4.340 0.007 0.000 0.237 37 R C 2.345 178.534 176.300 -0.184 0.000 1.137 37 R CA 2.233 58.205 56.100 -0.214 0.000 0.951 37 R CB -0.581 29.701 30.300 -0.030 0.000 0.851 37 R HN 0.422 nan 8.270 nan 0.000 0.434 38 I N 0.880 121.399 120.570 -0.085 0.000 2.226 38 I HA -0.303 3.871 4.170 0.007 0.000 0.245 38 I C 2.157 178.240 176.117 -0.056 0.000 1.100 38 I CA 1.454 62.734 61.300 -0.034 0.000 1.374 38 I CB -0.241 37.774 38.000 0.025 0.000 1.057 38 I HN 0.168 nan 8.210 nan 0.000 0.413 39 K N 0.705 121.049 120.400 -0.095 0.000 2.097 39 K HA -0.223 4.101 4.320 0.007 0.000 0.206 39 K C 2.162 178.670 176.600 -0.154 0.000 1.049 39 K CA 1.206 57.441 56.287 -0.086 0.000 0.933 39 K CB -0.141 32.324 32.500 -0.057 0.000 0.717 39 K HN 0.242 nan 8.250 nan 0.000 0.442 40 K N 1.501 121.714 120.400 -0.313 0.000 2.025 40 K HA -0.110 4.214 4.320 0.007 0.000 0.207 40 K C 2.054 178.560 176.600 -0.157 0.000 1.049 40 K CA 0.969 57.078 56.287 -0.298 0.000 0.933 40 K CB -0.061 32.145 32.500 -0.490 0.000 0.714 40 K HN 0.024 nan 8.250 nan 0.000 0.438 41 L N 1.012 122.153 121.223 -0.136 0.000 2.079 41 L HA -0.206 4.139 4.340 0.007 0.000 0.210 41 L C 2.291 179.115 176.870 -0.076 0.000 1.081 41 L CA 1.525 56.312 54.840 -0.088 0.000 0.752 41 L CB -0.387 41.629 42.059 -0.072 0.000 0.896 41 L HN 0.312 nan 8.230 nan 0.000 0.433 42 E N -0.180 119.981 120.200 -0.065 0.000 2.047 42 E HA -0.181 4.174 4.350 0.007 0.000 0.191 42 E C 2.155 178.728 176.600 -0.044 0.000 0.987 42 E CA 0.812 57.180 56.400 -0.053 0.000 0.799 42 E CB 0.052 29.747 29.700 -0.009 0.000 0.752 42 E HN 0.329 nan 8.360 nan 0.000 0.449 43 K N 1.027 121.402 120.400 -0.042 0.000 2.057 43 K HA -0.103 4.221 4.320 0.007 0.000 0.206 43 K C 1.486 178.069 176.600 -0.028 0.000 1.050 43 K CA 1.064 57.334 56.287 -0.028 0.000 0.935 43 K CB -0.426 32.059 32.500 -0.025 0.000 0.715 43 K HN 0.068 nan 8.250 nan 0.000 0.439 44 D N -0.150 120.226 120.400 -0.039 0.000 2.392 44 D HA 0.014 4.658 4.640 0.007 0.000 0.228 44 D C 0.973 177.255 176.300 -0.030 0.000 1.003 44 D CA 1.058 55.039 54.000 -0.031 0.000 0.917 44 D CB -0.049 40.729 40.800 -0.036 0.000 0.890 44 D HN 0.450 nan 8.370 nan 0.000 0.532 45 G N -0.552 108.226 108.800 -0.038 0.000 2.159 45 G HA2 -0.339 3.625 3.960 0.007 0.000 0.256 45 G HA3 -0.339 3.625 3.960 0.007 0.000 0.256 45 G C 1.271 176.139 174.900 -0.052 0.000 0.977 45 G CA 0.483 45.560 45.100 -0.040 0.000 0.652 45 G HN 0.316 nan 8.290 nan 0.000 0.531 46 V N 0.451 120.329 119.914 -0.060 0.000 2.270 46 V HA 0.113 4.237 4.120 0.007 0.000 0.245 46 V C 1.795 177.826 176.094 -0.104 0.000 1.043 46 V CA 1.804 64.064 62.300 -0.067 0.000 1.014 46 V CB -0.205 31.582 31.823 -0.060 0.000 0.645 46 V HN 0.468 nan 8.190 nan 0.000 0.447 47 I N 0.809 121.299 120.570 -0.133 0.000 2.291 47 I HA 0.151 4.325 4.170 0.007 0.000 0.292 47 I C 1.144 177.119 176.117 -0.238 0.000 1.064 47 I CA 0.102 61.265 61.300 -0.229 0.000 1.269 47 I CB 0.940 38.785 38.000 -0.259 0.000 1.418 47 I HN 0.131 nan 8.210 nan 0.000 0.485 48 K N 4.157 124.409 120.400 -0.247 0.000 2.305 48 K HA 0.210 4.534 4.320 0.007 0.000 0.199 48 K C 0.796 177.257 176.600 -0.232 0.000 1.047 48 K CA 0.133 56.312 56.287 -0.180 0.000 0.976 48 K CB 0.425 32.861 32.500 -0.107 0.000 0.765 48 K HN 0.880 nan 8.250 nan 0.000 0.474 49 G N -0.627 107.887 108.800 -0.476 0.000 2.313 49 G HA2 0.236 4.201 3.960 0.007 0.000 0.296 49 G HA3 0.236 4.201 3.960 0.007 0.000 0.296 49 G C -2.136 172.224 174.900 -0.900 0.000 1.356 49 G CA -0.948 43.848 45.100 -0.506 0.000 0.833 49 G HN -0.004 nan 8.290 nan 0.000 0.552 50 Y N -0.206 119.944 120.300 -0.249 0.000 2.376 50 Y HA 0.710 5.264 4.550 0.007 0.000 0.340 50 Y C -0.279 175.649 175.900 0.046 0.000 0.965 50 Y CA -0.640 57.342 58.100 -0.196 0.000 1.078 50 Y CB 2.034 40.461 38.460 -0.055 0.000 1.193 50 Y HN 0.542 nan 8.280 nan 0.000 0.452 51 Y N 0.646 121.021 120.300 0.125 0.000 2.536 51 Y HA 0.771 5.325 4.550 0.007 0.000 0.347 51 Y C -0.144 175.805 175.900 0.082 0.000 1.000 51 Y CA -1.906 56.240 58.100 0.077 0.000 1.051 51 Y CB 1.942 40.423 38.460 0.034 0.000 1.259 51 Y HN 0.634 nan 8.280 nan 0.000 0.468 52 A N 1.606 124.567 122.820 0.235 0.000 2.301 52 A HA 0.287 4.611 4.320 0.007 0.000 0.298 52 A C -1.591 176.093 177.584 0.167 0.000 1.185 52 A CA -0.359 51.768 52.037 0.149 0.000 0.830 52 A CB -0.032 19.013 19.000 0.075 0.000 1.112 52 A HN 0.637 nan 8.150 nan 0.000 0.508 53 Y N 4.331 124.647 120.300 0.027 0.000 2.504 53 Y HA 0.496 5.050 4.550 0.006 0.000 0.351 53 Y C -0.430 175.456 175.900 -0.022 0.000 0.988 53 Y CA -1.116 56.981 58.100 -0.004 0.000 1.239 53 Y CB -0.071 38.383 38.460 -0.010 0.000 1.128 53 Y HN 0.502 nan 8.280 nan 0.000 0.525 54 I N 5.845 126.238 120.570 -0.296 0.000 2.353 54 I HA 0.123 4.297 4.170 0.007 0.000 0.293 54 I C 0.005 175.804 176.117 -0.530 0.000 0.992 54 I CA -0.816 60.271 61.300 -0.355 0.000 1.268 54 I CB 0.974 38.870 38.000 -0.173 0.000 1.387 54 I HN 0.579 nan 8.210 nan 0.000 0.478 55 N N 8.451 126.866 118.700 -0.476 0.000 2.416 55 N HA 0.123 4.867 4.740 0.007 0.000 0.265 55 N C -1.855 173.537 175.510 -0.197 0.000 1.195 55 N CA -1.404 51.425 53.050 -0.368 0.000 0.943 55 N CB 0.961 39.295 38.487 -0.254 0.000 1.115 55 N HN 0.246 nan 8.380 nan 0.000 0.481 56 P HA -0.181 nan 4.420 nan 0.000 0.216 56 P C 0.670 177.937 177.300 -0.054 0.000 1.150 56 P CA 1.403 64.452 63.100 -0.085 0.000 0.843 56 P CB 0.137 31.802 31.700 -0.059 0.000 0.787 57 A N -0.764 122.025 122.820 -0.051 0.000 1.933 57 A HA -0.169 4.156 4.320 0.007 0.000 0.218 57 A C 2.272 179.837 177.584 -0.033 0.000 1.175 57 A CA 1.989 54.008 52.037 -0.029 0.000 0.628 57 A CB -1.478 17.506 19.000 -0.026 0.000 0.814 57 A HN 0.140 nan 8.150 nan 0.000 0.444 58 S N -0.424 115.243 115.700 -0.055 0.000 2.442 58 S HA -0.023 4.451 4.470 0.007 0.000 0.236 58 S C 1.230 175.807 174.600 -0.039 0.000 1.007 58 S CA 1.112 59.281 58.200 -0.051 0.000 0.965 58 S CB -0.265 62.890 63.200 -0.075 0.000 0.773 58 S HN 0.511 nan 8.310 nan 0.000 0.504 59 L N 0.730 121.930 121.223 -0.037 0.000 2.769 59 L HA 0.316 4.660 4.340 0.007 0.000 0.240 59 L C 0.096 176.966 176.870 -0.000 0.000 1.163 59 L CA -0.123 54.704 54.840 -0.022 0.000 0.962 59 L CB -0.547 41.493 42.059 -0.031 0.000 1.258 59 L HN 0.240 nan 8.230 nan 0.000 0.513 60 N N -0.016 118.686 118.700 0.003 0.000 2.741 60 N HA -0.196 4.548 4.740 0.007 0.000 0.250 60 N C -0.161 175.375 175.510 0.043 0.000 1.115 60 N CA 0.043 53.106 53.050 0.023 0.000 0.724 60 N CB -1.114 37.390 38.487 0.029 0.000 1.090 60 N HN 0.264 nan 8.380 nan 0.000 0.558 61 L N 0.580 121.822 121.223 0.031 0.000 2.404 61 L HA 0.098 4.442 4.340 0.007 0.000 0.277 61 L C 1.086 177.992 176.870 0.060 0.000 1.184 61 L CA 0.198 55.067 54.840 0.048 0.000 1.013 61 L CB 0.353 42.418 42.059 0.011 0.000 1.318 61 L HN 0.137 nan 8.230 nan 0.000 0.435 62 D N 0.680 121.140 120.400 0.101 0.000 2.389 62 D HA -0.069 4.575 4.640 0.007 0.000 0.206 62 D C -0.075 176.299 176.300 0.124 0.000 1.055 62 D CA 0.217 54.274 54.000 0.096 0.000 0.856 62 D CB 0.397 41.258 40.800 0.101 0.000 0.957 62 D HN 0.284 nan 8.370 nan 0.000 0.509 63 Y N 1.438 121.760 120.300 0.038 0.000 2.717 63 Y HA 0.322 4.876 4.550 0.007 0.000 0.329 63 Y C -0.781 175.121 175.900 0.004 0.000 1.017 63 Y CA -0.993 57.115 58.100 0.013 0.000 1.275 63 Y CB 0.203 38.700 38.460 0.061 0.000 1.109 63 Y HN -0.136 nan 8.280 nan 0.000 0.511 64 I N 6.625 127.117 120.570 -0.130 0.000 2.336 64 I HA 0.397 4.571 4.170 0.007 0.000 0.292 64 I C -0.264 175.741 176.117 -0.186 0.000 0.991 64 I CA -0.878 60.374 61.300 -0.080 0.000 1.227 64 I CB 0.879 38.860 38.000 -0.032 0.000 1.366 64 I HN 0.252 nan 8.210 nan 0.000 0.466 65 V N 4.836 124.664 119.914 -0.143 0.000 2.962 65 V HA 0.684 4.808 4.120 0.007 0.000 0.313 65 V C -0.564 175.443 176.094 -0.146 0.000 1.099 65 V CA -0.768 61.411 62.300 -0.203 0.000 0.971 65 V CB 2.775 34.413 31.823 -0.309 0.000 1.028 65 V HN 0.482 nan 8.190 nan 0.000 0.430 66 I N 2.184 122.688 120.570 -0.111 0.000 2.439 66 I HA 0.534 4.708 4.170 0.007 0.000 0.285 66 I C -0.379 175.728 176.117 -0.018 0.000 1.021 66 I CA -0.138 61.121 61.300 -0.069 0.000 1.091 66 I CB 2.169 40.145 38.000 -0.041 0.000 1.242 66 I HN 0.736 nan 8.210 nan 0.000 0.439 67 T N 3.766 118.337 114.554 0.029 0.000 2.807 67 T HA 0.348 4.702 4.350 0.007 0.000 0.279 67 T C -0.127 174.660 174.700 0.145 0.000 0.993 67 T CA -0.511 61.667 62.100 0.130 0.000 0.970 67 T CB 1.682 70.725 68.868 0.292 0.000 0.950 67 T HN 0.392 nan 8.240 nan 0.000 0.441 68 S N 2.155 117.931 115.700 0.125 0.000 2.480 68 S HA 0.583 5.057 4.470 0.007 0.000 0.286 68 S C -0.283 174.404 174.600 0.145 0.000 1.180 68 S CA -0.671 57.599 58.200 0.116 0.000 1.075 68 S CB 0.750 63.990 63.200 0.068 0.000 0.996 68 S HN 0.497 nan 8.310 nan 0.000 0.487 69 V N 4.699 124.724 119.914 0.185 0.000 2.483 69 V HA 0.398 4.522 4.120 0.007 0.000 0.297 69 V C -0.327 175.892 176.094 0.208 0.000 1.027 69 V CA -0.863 61.547 62.300 0.183 0.000 0.855 69 V CB 1.740 33.672 31.823 0.180 0.000 0.995 69 V HN 0.723 nan 8.190 nan 0.000 0.424 70 K N 3.145 123.625 120.400 0.134 0.000 2.159 70 K HA 0.817 5.141 4.320 0.007 0.000 0.266 70 K C -0.169 176.467 176.600 0.060 0.000 0.975 70 K CA -0.293 56.064 56.287 0.117 0.000 0.865 70 K CB 2.120 34.686 32.500 0.110 0.000 1.087 70 K HN 0.809 nan 8.250 nan 0.000 0.446 71 A N 2.627 125.414 122.820 -0.055 0.000 2.306 71 A HA 0.323 4.647 4.320 0.007 0.000 0.330 71 A C -0.436 177.023 177.584 -0.209 0.000 1.146 71 A CA -0.767 51.133 52.037 -0.228 0.000 0.827 71 A CB 0.613 19.317 19.000 -0.493 0.000 1.178 71 A HN 0.830 nan 8.150 nan 0.000 0.490 72 K N 1.072 121.408 120.400 -0.106 0.000 2.258 72 K HA 0.298 4.622 4.320 0.007 0.000 0.264 72 K C -1.394 175.346 176.600 0.233 0.000 1.007 72 K CA -0.003 56.326 56.287 0.070 0.000 0.941 72 K CB 0.256 32.707 32.500 -0.081 0.000 0.966 72 K HN 0.536 nan 8.250 nan 0.000 0.480 73 Y N 0.771 121.257 120.300 0.311 0.000 2.307 73 Y HA 0.454 5.006 4.550 0.003 0.000 0.324 73 Y C 1.011 177.133 175.900 0.370 0.000 1.238 73 Y CA 1.107 59.429 58.100 0.370 0.000 1.280 73 Y CB 1.731 40.325 38.460 0.224 0.000 1.248 73 Y HN 1.013 nan 8.280 nan 0.000 0.508 74 G N -0.768 108.231 108.800 0.332 0.000 2.440 74 G HA2 0.401 4.365 3.960 0.007 0.000 0.684 74 G HA3 0.401 4.365 3.960 0.007 0.000 0.684 74 G C -0.040 174.679 174.900 -0.302 0.000 1.309 74 G CA -0.023 45.132 45.100 0.093 0.000 0.931 74 G HN 1.038 nan 8.290 nan 0.000 0.612 75 K N -0.403 119.788 120.400 -0.347 0.000 1.770 75 K HA -0.338 3.986 4.320 0.007 0.000 0.116 75 K C 1.290 177.691 176.600 -0.331 0.000 1.151 75 K CA 2.988 59.013 56.287 -0.437 0.000 0.383 75 K CB -1.504 30.520 32.500 -0.794 0.000 0.607 75 K HN 2.473 nan 8.250 nan 0.000 0.907 76 N N -0.356 118.117 118.700 -0.380 0.000 2.451 76 N HA 0.344 5.088 4.740 0.007 0.000 0.271 76 N C 0.784 176.267 175.510 -0.045 0.000 1.410 76 N CA 0.263 53.219 53.050 -0.155 0.000 0.884 76 N CB 0.211 38.639 38.487 -0.098 0.000 1.332 76 N HN 0.525 nan 8.380 nan 0.000 0.498 77 Y N 0.062 120.387 120.300 0.042 0.000 2.128 77 Y HA -0.152 4.402 4.550 0.007 0.000 0.284 77 Y C 1.993 177.905 175.900 0.019 0.000 1.154 77 Y CA 1.495 59.607 58.100 0.020 0.000 1.149 77 Y CB -0.883 37.584 38.460 0.012 0.000 0.976 77 Y HN 0.355 nan 8.280 nan 0.000 0.505 78 H N -0.953 118.178 119.070 0.102 0.000 2.265 78 H HA -0.160 4.399 4.556 0.005 0.000 0.295 78 H C 2.410 177.824 175.328 0.144 0.000 1.084 78 H CA 2.273 58.371 56.048 0.084 0.000 1.261 78 H CB -0.730 28.936 29.762 -0.161 0.000 1.360 78 H HN 0.085 nan 8.280 nan 0.000 0.487 79 V N 0.606 120.617 119.914 0.162 0.000 2.343 79 V HA -0.239 3.885 4.120 0.007 0.000 0.247 79 V C 2.065 178.187 176.094 0.047 0.000 1.051 79 V CA 2.027 64.383 62.300 0.094 0.000 1.036 79 V CB -0.405 31.434 31.823 0.026 0.000 0.654 79 V HN 0.483 nan 8.190 nan 0.000 0.451 80 E N -0.283 119.941 120.200 0.040 0.000 2.077 80 E HA -0.254 4.100 4.350 0.007 0.000 0.193 80 E C 2.115 178.682 176.600 -0.055 0.000 0.989 80 E CA 1.420 57.823 56.400 0.005 0.000 0.800 80 E CB -0.259 29.467 29.700 0.044 0.000 0.746 80 E HN 0.413 nan 8.360 nan 0.000 0.452 81 L N 0.654 121.836 121.223 -0.068 0.000 2.083 81 L HA -0.057 4.287 4.340 0.007 0.000 0.209 81 L C 2.104 178.708 176.870 -0.443 0.000 1.083 81 L CA 2.157 56.875 54.840 -0.203 0.000 0.752 81 L CB -0.897 41.064 42.059 -0.164 0.000 0.899 81 L HN 0.108 nan 8.230 nan 0.000 0.433 82 G N -0.590 107.885 108.800 -0.543 0.000 2.418 82 G HA2 -0.299 3.665 3.960 0.007 0.000 0.217 82 G HA3 -0.299 3.665 3.960 0.007 0.000 0.217 82 G C 1.411 176.115 174.900 -0.327 0.000 1.158 82 G CA 0.831 45.489 45.100 -0.735 0.000 0.771 82 G HN 0.491 nan 8.290 nan 0.000 0.545 83 N N 0.655 119.252 118.700 -0.171 0.000 2.331 83 N HA -0.022 4.722 4.740 0.007 0.000 0.180 83 N C 2.088 177.532 175.510 -0.111 0.000 1.019 83 N CA 0.714 53.702 53.050 -0.104 0.000 0.881 83 N CB -0.158 38.295 38.487 -0.057 0.000 0.972 83 N HN 0.392 nan 8.380 nan 0.000 0.435 84 K N 0.790 121.107 120.400 -0.139 0.000 2.057 84 K HA 0.051 4.375 4.320 0.007 0.000 0.206 84 K C 2.064 178.581 176.600 -0.138 0.000 1.050 84 K CA 0.605 56.817 56.287 -0.125 0.000 0.935 84 K CB -0.102 32.319 32.500 -0.132 0.000 0.715 84 K HN 0.111 nan 8.250 nan 0.000 0.439 85 L N 0.529 121.636 121.223 -0.193 0.000 2.093 85 L HA -0.135 4.209 4.340 0.007 0.000 0.208 85 L C 2.488 179.310 176.870 -0.080 0.000 1.085 85 L CA 0.912 55.656 54.840 -0.160 0.000 0.755 85 L CB -0.478 41.440 42.059 -0.235 0.000 0.904 85 L HN 0.185 nan 8.230 nan 0.000 0.435 86 A N 0.142 122.904 122.820 -0.098 0.000 2.066 86 A HA -0.179 4.145 4.320 0.007 0.000 0.218 86 A C 2.111 179.683 177.584 -0.019 0.000 1.157 86 A CA 1.169 53.173 52.037 -0.055 0.000 0.670 86 A CB -0.363 18.600 19.000 -0.061 0.000 0.804 86 A HN 0.645 nan 8.150 nan 0.000 0.453 87 Q N -0.438 119.346 119.800 -0.025 0.000 2.360 87 Q HA 0.290 4.635 4.340 0.007 0.000 0.202 87 Q C -0.081 175.927 176.000 0.014 0.000 0.915 87 Q CA -0.176 55.623 55.803 -0.007 0.000 0.943 87 Q CB -0.271 28.455 28.738 -0.021 0.000 1.064 87 Q HN 0.574 nan 8.270 nan 0.000 0.511 88 I N 3.557 124.146 120.570 0.031 0.000 2.471 88 I HA 0.179 4.353 4.170 0.007 0.000 0.286 88 I C -2.094 174.111 176.117 0.147 0.000 1.079 88 I CA -2.290 59.056 61.300 0.077 0.000 1.398 88 I CB 0.623 38.682 38.000 0.099 0.000 1.403 88 I HN -0.050 nan 8.210 nan 0.000 0.530 89 P HA 0.057 nan 4.420 nan 0.000 0.265 89 P C 0.795 178.255 177.300 0.266 0.000 1.193 89 P CA 0.619 63.820 63.100 0.167 0.000 0.765 89 P CB 0.692 32.482 31.700 0.151 0.000 0.823 90 G N 1.248 110.125 108.800 0.129 0.000 2.258 90 G HA2 -0.217 3.747 3.960 0.007 0.000 0.233 90 G HA3 -0.217 3.747 3.960 0.007 0.000 0.233 90 G C 0.025 174.904 174.900 -0.036 0.000 1.006 90 G CA -0.196 44.852 45.100 -0.086 0.000 0.620 90 G HN 0.534 nan 8.290 nan 0.000 0.511 91 V N 3.313 123.294 119.914 0.112 0.000 2.427 91 V HA 0.384 4.508 4.120 0.007 0.000 0.268 91 V C 1.364 177.499 176.094 0.068 0.000 1.046 91 V CA 0.494 62.830 62.300 0.059 0.000 0.970 91 V CB 0.303 32.204 31.823 0.130 0.000 1.001 91 V HN 0.570 nan 8.190 nan 0.000 0.476 92 W N 3.756 125.043 121.300 -0.022 0.000 2.993 92 W HA 0.505 5.171 4.660 0.010 0.000 0.290 92 W C 0.236 176.726 176.519 -0.048 0.000 1.203 92 W CA 0.261 57.588 57.345 -0.031 0.000 1.582 92 W CB 0.527 29.970 29.460 -0.029 0.000 1.033 92 W HN 0.599 nan 8.180 nan 0.000 0.594 93 G N 1.635 110.090 108.800 -0.574 0.000 2.662 93 G HA2 0.521 4.485 3.960 0.007 0.000 0.302 93 G HA3 0.521 4.485 3.960 0.007 0.000 0.302 93 G C -2.056 172.507 174.900 -0.561 0.000 1.389 93 G CA -0.417 44.289 45.100 -0.656 0.000 0.998 93 G HN -0.090 nan 8.290 nan 0.000 0.502 94 V N 2.159 121.687 119.914 -0.643 0.000 2.612 94 V HA 0.530 4.654 4.120 0.007 0.000 0.301 94 V C -1.475 174.389 176.094 -0.384 0.000 1.059 94 V CA -0.796 61.312 62.300 -0.320 0.000 0.886 94 V CB 1.256 32.996 31.823 -0.139 0.000 1.007 94 V HN 0.737 nan 8.190 nan 0.000 0.426 95 Y N 3.753 124.164 120.300 0.186 0.000 2.477 95 Y HA 0.662 5.216 4.550 0.006 0.000 0.347 95 Y C -0.668 175.380 175.900 0.245 0.000 0.981 95 Y CA -0.900 57.311 58.100 0.185 0.000 1.033 95 Y CB 2.139 40.641 38.460 0.070 0.000 1.245 95 Y HN 0.607 nan 8.280 nan 0.000 0.455 96 F N 4.353 124.428 119.950 0.207 0.000 2.420 96 F HA 0.714 5.248 4.527 0.012 0.000 0.342 96 F C -0.569 175.212 175.800 -0.033 0.000 1.113 96 F CA -1.015 56.924 58.000 -0.101 0.000 1.059 96 F CB 0.745 39.592 39.000 -0.255 0.000 1.128 96 F HN 0.296 nan 8.300 nan 0.000 0.475 97 V N 4.963 124.414 119.914 -0.772 0.000 3.001 97 V HA 0.641 4.765 4.120 0.007 0.000 0.314 97 V C -0.970 174.818 176.094 -0.511 0.000 1.099 97 V CA -1.137 60.903 62.300 -0.434 0.000 0.989 97 V CB 1.710 33.382 31.823 -0.253 0.000 1.040 97 V HN 0.768 nan 8.190 nan 0.000 0.434 98 L N 2.657 123.745 121.223 -0.225 0.000 2.399 98 L HA 0.829 5.173 4.340 0.007 0.000 0.265 98 L C 1.417 178.217 176.870 -0.117 0.000 1.089 98 L CA 0.501 55.259 54.840 -0.136 0.000 0.802 98 L CB 1.067 43.101 42.059 -0.042 0.000 1.180 98 L HN 1.245 nan 8.230 nan 0.000 0.454 99 G N 0.687 109.443 108.800 -0.074 0.000 3.700 99 G HA2 -0.240 3.725 3.960 0.007 0.000 0.211 99 G HA3 -0.240 3.725 3.960 0.007 0.000 0.211 99 G C 0.488 175.359 174.900 -0.050 0.000 1.777 99 G CA 0.075 45.142 45.100 -0.055 0.000 1.460 99 G HN 0.567 nan 8.290 nan 0.000 0.615 100 D N 2.050 122.401 120.400 -0.081 0.000 2.339 100 D HA 0.181 4.825 4.640 0.007 0.000 0.217 100 D C 0.833 177.089 176.300 -0.073 0.000 1.050 100 D CA 0.387 54.353 54.000 -0.057 0.000 0.856 100 D CB -0.290 40.473 40.800 -0.061 0.000 0.922 100 D HN 0.401 nan 8.370 nan 0.000 0.518 101 N N 2.494 121.103 118.700 -0.152 0.000 2.689 101 N HA -0.186 4.558 4.740 0.007 0.000 0.263 101 N C -0.859 174.489 175.510 -0.270 0.000 0.987 101 N CA 1.219 54.153 53.050 -0.194 0.000 0.782 101 N CB -0.624 37.940 38.487 0.129 0.000 0.903 101 N HN 0.457 nan 8.380 nan 0.000 0.547 102 D N -1.824 118.192 120.400 -0.639 0.000 3.009 102 D HA 0.550 5.194 4.640 0.007 0.000 0.318 102 D C -0.821 175.090 176.300 -0.648 0.000 1.273 102 D CA -0.595 53.151 54.000 -0.424 0.000 1.001 102 D CB 0.051 40.810 40.800 -0.068 0.000 1.411 102 D HN -0.068 nan 8.370 nan 0.000 0.577 103 F N -0.318 119.631 119.950 -0.001 0.000 2.443 103 F HA 0.505 5.036 4.527 0.006 0.000 0.335 103 F C -0.083 175.747 175.800 0.049 0.000 1.104 103 F CA -0.913 57.132 58.000 0.075 0.000 1.013 103 F CB 1.523 40.612 39.000 0.148 0.000 1.136 103 F HN 0.059 nan 8.300 nan 0.000 0.470 104 I N 4.388 125.121 120.570 0.271 0.000 2.355 104 I HA 0.338 4.512 4.170 0.007 0.000 0.288 104 I C -0.585 175.657 176.117 0.210 0.000 0.999 104 I CA -0.748 60.669 61.300 0.195 0.000 1.163 104 I CB 1.219 39.306 38.000 0.145 0.000 1.316 104 I HN 0.163 nan 8.210 nan 0.000 0.454 105 V N 6.866 126.854 119.914 0.124 0.000 2.384 105 V HA 0.463 4.587 4.120 0.007 0.000 0.287 105 V C 0.231 176.248 176.094 -0.127 0.000 1.020 105 V CA -0.643 61.675 62.300 0.029 0.000 0.850 105 V CB 1.752 33.678 31.823 0.171 0.000 0.987 105 V HN 0.527 nan 8.190 nan 0.000 0.436 106 M N 4.486 123.856 119.600 -0.383 0.000 2.180 106 M HA 0.817 5.301 4.480 0.007 0.000 0.350 106 M C -0.097 175.795 176.300 -0.680 0.000 1.125 106 M CA -0.187 54.724 55.300 -0.649 0.000 1.031 106 M CB 1.211 32.970 32.600 -1.402 0.000 1.623 106 M HN 0.740 nan 8.290 nan 0.000 0.451 107 A N 4.074 126.682 122.820 -0.353 0.000 2.566 107 A HA 0.957 5.281 4.320 0.007 0.000 0.292 107 A C -0.936 176.578 177.584 -0.116 0.000 1.112 107 A CA -0.925 50.981 52.037 -0.218 0.000 0.707 107 A CB 2.177 21.059 19.000 -0.196 0.000 1.302 107 A HN 0.833 nan 8.150 nan 0.000 0.409 108 R N -0.103 120.210 120.500 -0.313 0.000 2.621 108 R HA 0.641 4.985 4.340 0.007 0.000 0.284 108 R C -2.044 173.845 176.300 -0.686 0.000 0.998 108 R CA -0.463 55.486 56.100 -0.252 0.000 0.895 108 R CB 1.832 32.111 30.300 -0.036 0.000 1.195 108 R HN 0.682 nan 8.270 nan 0.000 0.450 109 Y N 0.150 120.552 120.300 0.170 0.000 2.615 109 Y HA 0.311 4.864 4.550 0.006 0.000 0.341 109 Y C 1.001 176.993 175.900 0.154 0.000 1.089 109 Y CA -1.144 57.060 58.100 0.172 0.000 1.049 109 Y CB 1.844 40.443 38.460 0.232 0.000 1.296 109 Y HN 0.339 nan 8.280 nan 0.000 0.470 110 K N -0.011 120.547 120.400 0.264 0.000 2.116 110 K HA 0.051 4.375 4.320 0.007 0.000 0.203 110 K C 0.228 176.933 176.600 0.174 0.000 1.052 110 K CA 1.575 57.964 56.287 0.170 0.000 0.952 110 K CB 0.123 32.693 32.500 0.115 0.000 0.729 110 K HN 0.820 nan 8.250 nan 0.000 0.446 111 T N -3.603 111.042 114.554 0.153 0.000 2.754 111 T HA 0.255 4.609 4.350 0.007 0.000 0.296 111 T C 0.555 175.079 174.700 -0.294 0.000 1.205 111 T CA -1.008 61.102 62.100 0.017 0.000 1.009 111 T CB 2.268 71.130 68.868 -0.009 0.000 1.368 111 T HN -0.030 nan 8.240 nan 0.000 0.509 112 R N 0.331 120.442 120.500 -0.647 0.000 2.073 112 R HA -0.119 4.225 4.340 0.007 0.000 0.234 112 R C 1.718 177.833 176.300 -0.310 0.000 1.134 112 R CA 2.037 57.562 56.100 -0.958 0.000 0.952 112 R CB -0.462 29.482 30.300 -0.594 0.000 0.850 112 R HN 0.729 nan 8.270 nan 0.000 0.433 113 E N 0.677 120.770 120.200 -0.178 0.000 2.049 113 E HA -0.242 4.112 4.350 0.007 0.000 0.198 113 E C 1.775 178.311 176.600 -0.106 0.000 1.007 113 E CA 1.867 58.205 56.400 -0.103 0.000 0.809 113 E CB -0.228 29.433 29.700 -0.064 0.000 0.749 113 E HN 0.495 nan 8.360 nan 0.000 0.450 114 E N -0.517 119.638 120.200 -0.075 0.000 2.085 114 E HA -0.220 4.134 4.350 0.007 0.000 0.194 114 E C 1.902 178.354 176.600 -0.246 0.000 0.994 114 E CA 1.061 57.425 56.400 -0.060 0.000 0.801 114 E CB -0.239 29.512 29.700 0.086 0.000 0.743 114 E HN 0.300 nan 8.360 nan 0.000 0.453 115 F N 0.942 120.635 119.950 -0.429 0.000 2.095 115 F HA -0.238 4.292 4.527 0.004 0.000 0.298 115 F C 2.010 177.596 175.800 -0.357 0.000 1.104 115 F CA 1.476 59.084 58.000 -0.653 0.000 1.232 115 F CB -0.204 38.629 39.000 -0.279 0.000 0.987 115 F HN 0.052 nan 8.300 nan 0.000 0.475 116 M N 0.527 119.867 119.600 -0.434 0.000 2.067 116 M HA -0.200 4.285 4.480 0.007 0.000 0.260 116 M C 2.333 178.420 176.300 -0.355 0.000 1.069 116 M CA 1.992 57.031 55.300 -0.434 0.000 1.117 116 M CB -1.618 30.876 32.600 -0.176 0.000 1.334 116 M HN 0.413 nan 8.290 nan 0.000 0.407 117 E N 0.584 120.633 120.200 -0.252 0.000 2.047 117 E HA -0.191 4.163 4.350 0.007 0.000 0.191 117 E C 1.892 178.377 176.600 -0.193 0.000 0.987 117 E CA 1.271 57.561 56.400 -0.184 0.000 0.799 117 E CB 0.156 29.785 29.700 -0.119 0.000 0.752 117 E HN 0.483 nan 8.360 nan 0.000 0.449 118 K N -0.958 119.308 120.400 -0.224 0.000 2.137 118 K HA -0.024 4.300 4.320 0.007 0.000 0.202 118 K C 1.834 178.347 176.600 -0.145 0.000 1.052 118 K CA 0.911 57.112 56.287 -0.144 0.000 0.961 118 K CB 0.028 32.505 32.500 -0.037 0.000 0.741 118 K HN 0.127 nan 8.250 nan 0.000 0.452 119 F N 0.314 119.967 119.950 -0.495 0.000 2.482 119 F HA 0.076 4.605 4.527 0.003 0.000 0.278 119 F C 1.826 177.371 175.800 -0.425 0.000 0.969 119 F CA 0.012 57.778 58.000 -0.391 0.000 1.223 119 F CB -0.205 38.572 39.000 -0.372 0.000 1.140 119 F HN -0.233 nan 8.300 nan 0.000 0.672 120 L N 1.246 122.138 121.223 -0.552 0.000 2.017 120 L HA -0.145 4.199 4.340 0.007 0.000 0.208 120 L C 2.155 178.816 176.870 -0.349 0.000 1.073 120 L CA 1.997 56.558 54.840 -0.465 0.000 0.745 120 L CB -0.883 40.867 42.059 -0.516 0.000 0.894 120 L HN 0.240 nan 8.230 nan 0.000 0.432 121 E N -1.021 118.996 120.200 -0.305 0.000 2.118 121 E HA -0.292 4.062 4.350 0.007 0.000 0.195 121 E C 2.314 178.785 176.600 -0.216 0.000 0.992 121 E CA 1.274 57.546 56.400 -0.214 0.000 0.804 121 E CB -0.121 29.474 29.700 -0.175 0.000 0.741 121 E HN 0.373 nan 8.360 nan 0.000 0.458 122 R N 0.438 120.779 120.500 -0.265 0.000 2.066 122 R HA -0.119 4.225 4.340 0.007 0.000 0.232 122 R C 2.236 178.366 176.300 -0.283 0.000 1.131 122 R CA 1.078 57.029 56.100 -0.249 0.000 0.955 122 R CB -0.118 30.029 30.300 -0.254 0.000 0.851 122 R HN 0.003 nan 8.270 nan 0.000 0.432 123 V N 0.999 120.668 119.914 -0.409 0.000 2.358 123 V HA -0.246 3.878 4.120 0.007 0.000 0.246 123 V C 2.290 178.248 176.094 -0.226 0.000 1.047 123 V CA 1.872 63.946 62.300 -0.377 0.000 1.035 123 V CB -0.333 31.163 31.823 -0.546 0.000 0.658 123 V HN 0.417 nan 8.190 nan 0.000 0.452 124 M N 0.582 120.065 119.600 -0.195 0.000 2.446 124 M HA -0.104 4.380 4.480 0.007 0.000 0.263 124 M C 2.068 178.301 176.300 -0.112 0.000 1.066 124 M CA 1.779 57.004 55.300 -0.126 0.000 1.087 124 M CB -0.436 32.102 32.600 -0.104 0.000 1.406 124 M HN 0.565 nan 8.290 nan 0.000 0.459 125 S N -0.246 115.377 115.700 -0.128 0.000 2.575 125 S HA 0.204 4.678 4.470 0.007 0.000 0.215 125 S C 0.601 175.138 174.600 -0.105 0.000 0.966 125 S CA -0.370 57.767 58.200 -0.106 0.000 0.911 125 S CB -0.430 62.708 63.200 -0.103 0.000 0.780 125 S HN 0.365 nan 8.310 nan 0.000 0.514 126 I N 3.051 123.547 120.570 -0.123 0.000 2.363 126 I HA 0.232 4.406 4.170 0.007 0.000 0.292 126 I C -1.696 174.352 176.117 -0.115 0.000 1.075 126 I CA -2.186 59.043 61.300 -0.120 0.000 1.333 126 I CB 1.388 39.304 38.000 -0.140 0.000 1.415 126 I HN 0.040 nan 8.210 nan 0.000 0.502 127 P HA -0.166 nan 4.420 nan 0.000 0.216 127 P C 0.883 178.075 177.300 -0.180 0.000 1.150 127 P CA 1.189 64.212 63.100 -0.127 0.000 0.837 127 P CB 0.212 31.842 31.700 -0.118 0.000 0.786 128 E N -0.977 119.095 120.200 -0.212 0.000 2.409 128 E HA -0.036 4.318 4.350 0.007 0.000 0.198 128 E C 0.300 176.791 176.600 -0.181 0.000 1.024 128 E CA 0.318 56.547 56.400 -0.284 0.000 0.861 128 E CB -0.652 28.919 29.700 -0.216 0.000 0.788 128 E HN 0.082 nan 8.360 nan 0.000 0.521 129 V N 1.966 121.803 119.914 -0.129 0.000 2.470 129 V HA -0.004 4.120 4.120 0.007 0.000 0.276 129 V C 1.286 177.347 176.094 -0.055 0.000 1.040 129 V CA 0.092 62.344 62.300 -0.080 0.000 1.008 129 V CB 1.264 33.042 31.823 -0.076 0.000 0.990 129 V HN 0.059 nan 8.190 nan 0.000 0.477 130 E N 4.436 124.623 120.200 -0.020 0.000 2.102 130 E HA 0.092 4.446 4.350 0.007 0.000 0.190 130 E C 0.940 177.554 176.600 0.022 0.000 0.971 130 E CA 0.833 57.240 56.400 0.010 0.000 0.821 130 E CB 0.340 30.074 29.700 0.057 0.000 0.777 130 E HN 0.654 nan 8.360 nan 0.000 0.460 131 R N -1.238 119.282 120.500 0.034 0.000 2.634 131 R HA 0.659 5.003 4.340 0.007 0.000 0.263 131 R C -1.970 174.364 176.300 0.056 0.000 1.060 131 R CA -0.222 55.903 56.100 0.042 0.000 0.898 131 R CB 1.518 31.848 30.300 0.051 0.000 1.253 131 R HN 0.049 nan 8.270 nan 0.000 0.461 132 A N 1.490 124.348 122.820 0.062 0.000 2.422 132 A HA 0.626 4.950 4.320 0.007 0.000 0.302 132 A C -1.439 176.208 177.584 0.104 0.000 1.041 132 A CA -0.515 51.577 52.037 0.092 0.000 0.708 132 A CB 2.127 21.180 19.000 0.088 0.000 1.257 132 A HN 0.496 nan 8.150 nan 0.000 0.414 133 S N 1.347 117.118 115.700 0.118 0.000 2.756 133 S HA 0.619 5.093 4.470 0.007 0.000 0.303 133 S C -0.589 174.085 174.600 0.123 0.000 1.135 133 S CA -0.229 58.034 58.200 0.105 0.000 1.066 133 S CB 0.796 64.039 63.200 0.072 0.000 1.008 133 S HN 0.743 nan 8.310 nan 0.000 0.482 134 T N 5.712 120.353 114.554 0.146 0.000 2.767 134 T HA 0.404 4.758 4.350 0.007 0.000 0.288 134 T C -0.606 174.116 174.700 0.037 0.000 0.963 134 T CA -0.547 61.631 62.100 0.131 0.000 1.019 134 T CB 1.004 70.018 68.868 0.243 0.000 0.923 134 T HN 0.634 nan 8.240 nan 0.000 0.468 135 Q N 2.585 122.377 119.800 -0.013 0.000 2.347 135 Q HA 0.397 4.742 4.340 0.007 0.000 0.262 135 Q C -0.672 175.257 176.000 -0.120 0.000 0.980 135 Q CA -0.664 55.109 55.803 -0.049 0.000 0.867 135 Q CB 2.033 30.750 28.738 -0.034 0.000 1.242 135 Q HN 0.381 nan 8.270 nan 0.000 0.453 136 V N 3.150 122.967 119.914 -0.162 0.000 2.470 136 V HA 0.060 4.184 4.120 0.007 0.000 0.276 136 V C 0.406 176.378 176.094 -0.204 0.000 1.040 136 V CA -0.375 61.760 62.300 -0.275 0.000 1.008 136 V CB 1.141 32.758 31.823 -0.344 0.000 0.990 136 V HN 0.505 nan 8.190 nan 0.000 0.477 137 V N 6.719 126.512 119.914 -0.202 0.000 2.470 137 V HA 0.077 4.201 4.120 0.007 0.000 0.276 137 V C 0.925 176.940 176.094 -0.133 0.000 1.040 137 V CA 0.407 62.633 62.300 -0.124 0.000 1.008 137 V CB 1.345 33.123 31.823 -0.076 0.000 0.990 137 V HN 0.846 nan 8.190 nan 0.000 0.477 138 V N 1.976 121.833 119.914 -0.094 0.000 3.643 138 V HA 0.469 4.593 4.120 0.007 0.000 0.280 138 V C 0.410 176.476 176.094 -0.046 0.000 1.351 138 V CA 0.229 62.481 62.300 -0.080 0.000 1.073 138 V CB -0.278 31.503 31.823 -0.071 0.000 0.863 138 V HN 0.746 nan 8.190 nan 0.000 0.436 139 K N 0.754 121.134 120.400 -0.034 0.000 2.587 139 K HA 0.534 4.858 4.320 0.007 0.000 0.256 139 K C -1.589 175.010 176.600 -0.002 0.000 0.974 139 K CA -0.617 55.661 56.287 -0.015 0.000 0.855 139 K CB 2.111 34.604 32.500 -0.011 0.000 1.292 139 K HN 0.263 nan 8.250 nan 0.000 0.444 140 I N 7.080 127.655 120.570 0.008 0.000 2.282 140 I HA 0.106 4.280 4.170 0.007 0.000 0.290 140 I C 1.175 177.306 176.117 0.025 0.000 1.090 140 I CA -0.594 60.720 61.300 0.023 0.000 1.231 140 I CB 0.720 38.740 38.000 0.033 0.000 1.434 140 I HN 0.668 nan 8.210 nan 0.000 0.487 141 I N 4.066 124.650 120.570 0.023 0.000 2.315 141 I HA -0.055 4.119 4.170 0.007 0.000 0.248 141 I C 1.035 177.171 176.117 0.032 0.000 1.117 141 I CA 1.418 62.732 61.300 0.024 0.000 1.404 141 I CB -0.672 37.340 38.000 0.020 0.000 1.071 141 I HN 0.564 nan 8.210 nan 0.000 0.419 142 K N 0.564 120.986 120.400 0.037 0.000 2.557 142 K HA 0.294 4.618 4.320 0.007 0.000 0.257 142 K C -1.075 175.549 176.600 0.040 0.000 0.933 142 K CA -0.383 55.928 56.287 0.040 0.000 0.820 142 K CB 2.098 34.626 32.500 0.048 0.000 1.330 142 K HN -0.038 nan 8.250 nan 0.000 0.432 143 E N 2.596 122.809 120.200 0.021 0.000 2.759 143 E HA 0.208 4.562 4.350 0.007 0.000 0.318 143 E C -1.658 174.898 176.600 -0.074 0.000 1.093 143 E CA -0.201 56.200 56.400 0.001 0.000 0.762 143 E CB 1.131 30.837 29.700 0.010 0.000 1.543 143 E HN 0.471 nan 8.360 nan 0.000 0.381 144 S N 4.525 120.179 115.700 -0.077 0.000 2.062 144 S HA 0.215 4.689 4.470 0.007 0.000 0.163 144 S C -1.619 172.896 174.600 -0.141 0.000 1.612 144 S CA -0.803 57.296 58.200 -0.168 0.000 1.251 144 S CB 0.962 64.068 63.200 -0.156 0.000 1.174 144 S HN 0.505 nan 8.310 nan 0.000 0.428 145 P HA -0.135 nan 4.420 nan 0.000 0.222 145 P C 1.172 178.410 177.300 -0.103 0.000 1.147 145 P CA 0.995 64.062 63.100 -0.054 0.000 0.790 145 P CB -0.009 31.675 31.700 -0.027 0.000 0.780 146 N N 0.430 119.017 118.700 -0.188 0.000 2.289 146 N HA -0.093 4.651 4.740 0.007 0.000 0.184 146 N C 0.632 175.959 175.510 -0.305 0.000 1.016 146 N CA 0.727 53.641 53.050 -0.227 0.000 0.872 146 N CB -0.734 37.591 38.487 -0.270 0.000 0.973 146 N HN 0.120 nan 8.380 nan 0.000 0.433 147 I N 3.109 123.449 120.570 -0.384 0.000 2.329 147 I HA -0.007 4.168 4.170 0.007 0.000 0.295 147 I C 1.436 177.310 176.117 -0.405 0.000 1.109 147 I CA -0.197 60.769 61.300 -0.557 0.000 1.297 147 I CB 0.541 38.084 38.000 -0.762 0.000 1.433 147 I HN -0.016 nan 8.210 nan 0.000 0.509 148 V N 4.831 124.577 119.914 -0.280 0.000 3.621 148 V HA 0.352 4.476 4.120 0.007 0.000 0.263 148 V C 0.729 176.814 176.094 -0.015 0.000 1.272 148 V CA 0.387 62.643 62.300 -0.073 0.000 1.080 148 V CB 0.059 31.857 31.823 -0.042 0.000 0.816 148 V HN 0.424 nan 8.190 nan 0.000 0.451 149 I N 1.165 121.646 120.570 -0.148 0.000 2.359 149 I HA 0.494 4.668 4.170 0.007 0.000 0.284 149 I C -0.429 175.624 176.117 -0.107 0.000 1.018 149 I CA -0.399 60.882 61.300 -0.031 0.000 1.173 149 I CB 1.164 39.150 38.000 -0.023 0.000 1.326 149 I HN 0.053 nan 8.210 nan 0.000 0.462 150 F N 0.000 119.962 119.950 0.020 0.000 2.286 150 F HA 0.000 4.531 4.527 0.007 0.000 0.279 150 F CA 0.000 58.025 58.000 0.041 0.000 1.383 150 F CB 0.000 39.014 39.000 0.023 0.000 1.145 150 F HN 0.000 nan 8.300 nan 0.000 0.574