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 1wwi_1_A DATA FIRST_RESID 2 DATA SEQUENCE LXKVAEFERL FRQAAGLDVD KNDLKRVSDF LRNKLYDLLA VAERNAKYNG DATA SEQUENCE RDLIFEPDLP IAKGLQETLQ EFRRXDTALE LKPVLDALAA LPPLDLEVAE DATA SEQUENCE DVRNLLPELA GALVVAYARV LKELDPALKN PQTEHHERAE RVFNLLL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.793 176.870 -0.128 0.000 1.165 2 L CA 0.000 54.853 54.840 0.021 0.000 0.813 2 L CB 0.000 42.084 42.059 0.042 0.000 0.961 5 V N 0.995 121.021 119.914 0.187 0.000 2.324 5 V HA -0.311 3.801 4.120 -0.013 0.000 0.250 5 V C 2.165 178.380 176.094 0.201 0.000 1.060 5 V CA 2.755 65.198 62.300 0.237 0.000 1.042 5 V CB -0.684 31.213 31.823 0.123 0.000 0.650 5 V HN 0.958 nan 8.190 nan 0.000 0.450 6 A N -0.593 122.300 122.820 0.122 0.000 1.972 6 A HA -0.244 4.067 4.320 -0.013 0.000 0.219 6 A C 2.159 179.810 177.584 0.113 0.000 1.169 6 A CA 1.906 54.004 52.037 0.101 0.000 0.635 6 A CB -0.412 18.627 19.000 0.065 0.000 0.810 6 A HN 0.664 nan 8.150 nan 0.000 0.446 7 E N -1.279 118.970 120.200 0.082 0.000 2.072 7 E HA -0.112 4.230 4.350 -0.013 0.000 0.190 7 E C 1.652 178.319 176.600 0.111 0.000 0.982 7 E CA 1.016 57.443 56.400 0.045 0.000 0.803 7 E CB -0.271 29.394 29.700 -0.058 0.000 0.755 7 E HN 0.632 nan 8.360 nan 0.000 0.453 8 F N 1.876 121.908 119.950 0.136 0.000 2.095 8 F HA -0.178 4.343 4.527 -0.010 0.000 0.298 8 F C 2.245 178.236 175.800 0.319 0.000 1.104 8 F CA 1.403 59.539 58.000 0.227 0.000 1.232 8 F CB -0.356 38.761 39.000 0.195 0.000 0.987 8 F HN -0.001 nan 8.300 nan 0.000 0.475 9 E N -0.434 120.003 120.200 0.396 0.000 2.058 9 E HA -0.262 4.080 4.350 -0.013 0.000 0.194 9 E C 2.449 179.209 176.600 0.266 0.000 0.997 9 E CA 1.072 57.634 56.400 0.270 0.000 0.801 9 E CB -0.259 29.533 29.700 0.153 0.000 0.746 9 E HN 0.126 nan 8.360 nan 0.000 0.450 10 R N 1.300 121.927 120.500 0.211 0.000 2.081 10 R HA -0.136 4.196 4.340 -0.013 0.000 0.235 10 R C 2.176 178.587 176.300 0.185 0.000 1.131 10 R CA 1.175 57.373 56.100 0.163 0.000 0.960 10 R CB -0.494 29.875 30.300 0.116 0.000 0.856 10 R HN 0.246 nan 8.270 nan 0.000 0.436 11 L N -0.333 121.023 121.223 0.221 0.000 2.093 11 L HA -0.107 4.224 4.340 -0.013 0.000 0.208 11 L C 2.410 179.371 176.870 0.152 0.000 1.085 11 L CA 1.064 56.009 54.840 0.175 0.000 0.755 11 L CB -0.454 41.691 42.059 0.143 0.000 0.904 11 L HN 0.074 nan 8.230 nan 0.000 0.435 12 F N -0.020 120.033 119.950 0.171 0.000 2.171 12 F HA -0.201 4.318 4.527 -0.014 0.000 0.300 12 F C 2.858 178.724 175.800 0.109 0.000 1.090 12 F CA 1.392 59.484 58.000 0.153 0.000 1.293 12 F CB -0.246 38.847 39.000 0.156 0.000 1.013 12 F HN -0.041 nan 8.300 nan 0.000 0.486 13 R N 0.246 120.913 120.500 0.278 0.000 2.062 13 R HA -0.185 4.147 4.340 -0.013 0.000 0.229 13 R C 2.270 178.644 176.300 0.123 0.000 1.128 13 R CA 1.641 57.843 56.100 0.171 0.000 0.960 13 R CB -0.387 29.996 30.300 0.137 0.000 0.855 13 R HN 0.326 nan 8.270 nan 0.000 0.432 14 Q N -0.362 119.507 119.800 0.115 0.000 2.079 14 Q HA -0.097 4.235 4.340 -0.013 0.000 0.200 14 Q C 1.835 177.880 176.000 0.074 0.000 0.974 14 Q CA 1.641 57.493 55.803 0.083 0.000 0.840 14 Q CB -0.051 28.733 28.738 0.077 0.000 0.898 14 Q HN 0.456 nan 8.270 nan 0.000 0.430 15 A N -0.214 122.653 122.820 0.078 0.000 1.968 15 A HA 0.152 4.464 4.320 -0.013 0.000 0.217 15 A C 1.708 179.325 177.584 0.055 0.000 1.169 15 A CA 1.421 53.494 52.037 0.059 0.000 0.638 15 A CB -0.094 18.927 19.000 0.033 0.000 0.812 15 A HN 0.457 nan 8.150 nan 0.000 0.446 16 A N -2.921 119.943 122.820 0.073 0.000 2.704 16 A HA 0.476 4.788 4.320 -0.013 0.000 0.260 16 A C 1.385 179.020 177.584 0.084 0.000 1.144 16 A CA 0.900 52.982 52.037 0.075 0.000 0.985 16 A CB -0.491 18.557 19.000 0.079 0.000 1.256 16 A HN 1.863 nan 8.150 nan 0.000 0.598 17 G N 0.103 108.957 108.800 0.091 0.000 2.225 17 G HA2 -0.226 3.725 3.960 -0.013 0.000 0.267 17 G HA3 -0.226 3.725 3.960 -0.013 0.000 0.267 17 G C -0.001 174.953 174.900 0.090 0.000 1.024 17 G CA 0.782 45.930 45.100 0.080 0.000 0.784 17 G HN 0.584 nan 8.290 nan 0.000 0.507 18 L N -0.018 121.287 121.223 0.137 0.000 2.334 18 L HA 0.502 4.834 4.340 -0.013 0.000 0.275 18 L C -0.127 176.817 176.870 0.124 0.000 1.036 18 L CA -0.990 53.930 54.840 0.134 0.000 0.807 18 L CB 1.595 43.778 42.059 0.206 0.000 1.231 18 L HN 0.101 nan 8.230 nan 0.000 0.438 19 D N 2.712 123.144 120.400 0.054 0.000 2.443 19 D HA 0.148 4.780 4.640 -0.013 0.000 0.221 19 D C -0.766 175.512 176.300 -0.036 0.000 1.097 19 D CA -0.181 53.832 54.000 0.022 0.000 0.865 19 D CB 1.588 42.391 40.800 0.006 0.000 1.034 19 D HN 0.131 nan 8.370 nan 0.000 0.511 20 V N 3.666 123.521 119.914 -0.099 0.000 2.649 20 V HA 0.112 4.224 4.120 -0.013 0.000 0.292 20 V C 0.163 176.151 176.094 -0.177 0.000 1.055 20 V CA -0.476 61.666 62.300 -0.263 0.000 1.023 20 V CB 1.593 32.944 31.823 -0.787 0.000 0.992 20 V HN 0.510 nan 8.190 nan 0.000 0.480 21 D N 4.493 124.805 120.400 -0.146 0.000 2.348 21 D HA 0.133 4.765 4.640 -0.013 0.000 0.253 21 D C 0.980 177.185 176.300 -0.158 0.000 1.161 21 D CA 0.044 53.973 54.000 -0.117 0.000 0.876 21 D CB 1.372 42.120 40.800 -0.087 0.000 1.160 21 D HN 0.582 nan 8.370 nan 0.000 0.459 22 K N 2.492 122.823 120.400 -0.116 0.000 2.281 22 K HA -0.128 4.184 4.320 -0.013 0.000 0.203 22 K C 1.257 177.776 176.600 -0.134 0.000 1.046 22 K CA 0.733 56.952 56.287 -0.113 0.000 0.938 22 K CB 0.193 32.657 32.500 -0.061 0.000 0.737 22 K HN 0.379 nan 8.250 nan 0.000 0.458 23 N N 1.177 119.802 118.700 -0.125 0.000 2.381 23 N HA -0.109 4.623 4.740 -0.013 0.000 0.182 23 N C 0.687 176.090 175.510 -0.180 0.000 1.025 23 N CA 1.033 54.008 53.050 -0.124 0.000 0.888 23 N CB 0.039 38.469 38.487 -0.094 0.000 0.965 23 N HN 0.225 nan 8.380 nan 0.000 0.438 24 D N 0.171 120.418 120.400 -0.255 0.000 2.339 24 D HA 0.111 4.743 4.640 -0.013 0.000 0.217 24 D C 1.882 177.908 176.300 -0.456 0.000 1.050 24 D CA -0.070 53.693 54.000 -0.395 0.000 0.856 24 D CB 0.460 40.885 40.800 -0.625 0.000 0.922 24 D HN 0.236 nan 8.370 nan 0.000 0.518 25 L N 0.610 121.595 121.223 -0.396 0.000 2.093 25 L HA -0.166 4.166 4.340 -0.013 0.000 0.208 25 L C 2.410 179.010 176.870 -0.451 0.000 1.085 25 L CA 0.914 55.449 54.840 -0.509 0.000 0.755 25 L CB -0.200 41.590 42.059 -0.449 0.000 0.904 25 L HN -0.087 nan 8.230 nan 0.000 0.435 26 K N 0.844 121.083 120.400 -0.269 0.000 2.057 26 K HA -0.225 4.087 4.320 -0.013 0.000 0.207 26 K C 2.180 178.677 176.600 -0.173 0.000 1.049 26 K CA 1.417 57.598 56.287 -0.175 0.000 0.931 26 K CB -0.170 32.265 32.500 -0.108 0.000 0.714 26 K HN -0.070 nan 8.250 nan 0.000 0.440 27 R N 0.217 120.598 120.500 -0.198 0.000 2.075 27 R HA -0.002 4.330 4.340 -0.013 0.000 0.232 27 R C 1.957 178.154 176.300 -0.172 0.000 1.126 27 R CA 1.638 57.643 56.100 -0.158 0.000 0.963 27 R CB -0.886 29.309 30.300 -0.174 0.000 0.858 27 R HN 0.113 nan 8.270 nan 0.000 0.435 28 V N 0.147 119.871 119.914 -0.316 0.000 2.287 28 V HA -0.248 3.864 4.120 -0.013 0.000 0.248 28 V C 2.361 178.318 176.094 -0.227 0.000 1.053 28 V CA 2.201 64.282 62.300 -0.364 0.000 1.027 28 V CB -0.803 30.731 31.823 -0.480 0.000 0.646 28 V HN 0.527 nan 8.190 nan 0.000 0.447 29 S N -0.377 115.172 115.700 -0.252 0.000 2.359 29 S HA -0.245 4.217 4.470 -0.013 0.000 0.224 29 S C 1.778 176.396 174.600 0.030 0.000 1.035 29 S CA 1.991 60.191 58.200 0.001 0.000 1.018 29 S CB -0.464 62.780 63.200 0.072 0.000 0.876 29 S HN 0.660 nan 8.310 nan 0.000 0.448 30 D N 0.225 120.624 120.400 -0.002 0.000 2.117 30 D HA -0.069 4.563 4.640 -0.013 0.000 0.197 30 D C 1.559 177.882 176.300 0.038 0.000 0.987 30 D CA 0.958 54.967 54.000 0.014 0.000 0.829 30 D CB -0.558 40.245 40.800 0.005 0.000 0.961 30 D HN 0.486 nan 8.370 nan 0.000 0.460 31 F N 1.256 121.151 119.950 -0.091 0.000 2.075 31 F HA -0.121 4.399 4.527 -0.011 0.000 0.297 31 F C 2.121 177.895 175.800 -0.045 0.000 1.113 31 F CA 1.233 59.190 58.000 -0.071 0.000 1.218 31 F CB -0.325 38.603 39.000 -0.120 0.000 0.984 31 F HN -0.109 nan 8.300 nan 0.000 0.472 32 L N 0.082 121.265 121.223 -0.065 0.000 2.141 32 L HA -0.162 4.170 4.340 -0.013 0.000 0.209 32 L C 2.731 179.560 176.870 -0.068 0.000 1.094 32 L CA 1.138 55.917 54.840 -0.102 0.000 0.763 32 L CB -0.798 41.255 42.059 -0.009 0.000 0.908 32 L HN 0.140 nan 8.230 nan 0.000 0.437 33 R N 0.971 121.455 120.500 -0.027 0.000 2.091 33 R HA -0.184 4.148 4.340 -0.013 0.000 0.238 33 R C 1.833 178.124 176.300 -0.015 0.000 1.136 33 R CA 1.869 57.967 56.100 -0.002 0.000 0.959 33 R CB -0.372 29.933 30.300 0.007 0.000 0.856 33 R HN 0.400 nan 8.270 nan 0.000 0.437 34 N N 0.942 119.593 118.700 -0.082 0.000 2.166 34 N HA -0.134 4.598 4.740 -0.013 0.000 0.186 34 N C 1.594 177.069 175.510 -0.058 0.000 1.019 34 N CA 1.136 54.137 53.050 -0.082 0.000 0.856 34 N CB -0.178 38.224 38.487 -0.141 0.000 0.993 34 N HN 0.169 nan 8.380 nan 0.000 0.426 35 K N 0.838 121.139 120.400 -0.165 0.000 2.057 35 K HA -0.040 4.272 4.320 -0.013 0.000 0.206 35 K C 1.977 178.569 176.600 -0.013 0.000 1.050 35 K CA 0.364 56.588 56.287 -0.104 0.000 0.935 35 K CB -0.789 31.646 32.500 -0.109 0.000 0.715 35 K HN 0.163 nan 8.250 nan 0.000 0.439 36 L N 0.270 121.496 121.223 0.005 0.000 2.056 36 L HA -0.149 4.183 4.340 -0.013 0.000 0.207 36 L C 2.319 179.213 176.870 0.040 0.000 1.078 36 L CA 1.548 56.399 54.840 0.018 0.000 0.749 36 L CB -0.757 41.312 42.059 0.018 0.000 0.901 36 L HN 0.169 nan 8.230 nan 0.000 0.433 37 Y N 0.328 120.600 120.300 -0.047 0.000 2.181 37 Y HA -0.266 4.274 4.550 -0.017 0.000 0.288 37 Y C 2.194 178.073 175.900 -0.036 0.000 1.146 37 Y CA 2.125 60.202 58.100 -0.038 0.000 1.164 37 Y CB -0.228 38.210 38.460 -0.037 0.000 0.982 37 Y HN 0.303 nan 8.280 nan 0.000 0.515 38 D N 0.101 120.568 120.400 0.112 0.000 2.219 38 D HA -0.157 4.475 4.640 -0.013 0.000 0.205 38 D C 2.236 178.502 176.300 -0.057 0.000 0.970 38 D CA 1.195 55.211 54.000 0.026 0.000 0.851 38 D CB -0.261 40.570 40.800 0.052 0.000 0.943 38 D HN 0.420 nan 8.370 nan 0.000 0.488 39 L N 0.069 121.260 121.223 -0.053 0.000 2.056 39 L HA -0.121 4.211 4.340 -0.013 0.000 0.207 39 L C 2.461 179.274 176.870 -0.096 0.000 1.078 39 L CA 0.661 55.465 54.840 -0.060 0.000 0.749 39 L CB -0.294 41.739 42.059 -0.042 0.000 0.901 39 L HN 0.038 nan 8.230 nan 0.000 0.433 40 L N -0.570 120.563 121.223 -0.149 0.000 2.141 40 L HA -0.150 4.182 4.340 -0.013 0.000 0.209 40 L C 2.841 179.570 176.870 -0.235 0.000 1.094 40 L CA 0.945 55.668 54.840 -0.194 0.000 0.763 40 L CB -0.679 41.231 42.059 -0.248 0.000 0.908 40 L HN 0.222 nan 8.230 nan 0.000 0.437 41 A N -0.363 122.273 122.820 -0.306 0.000 1.898 41 A HA -0.129 4.183 4.320 -0.013 0.000 0.216 41 A C 2.328 179.842 177.584 -0.116 0.000 1.181 41 A CA 1.610 53.503 52.037 -0.239 0.000 0.620 41 A CB -0.707 18.169 19.000 -0.206 0.000 0.819 41 A HN 0.182 nan 8.150 nan 0.000 0.442 42 V N -0.230 119.630 119.914 -0.090 0.000 2.427 42 V HA -0.192 3.919 4.120 -0.013 0.000 0.248 42 V C 3.024 179.090 176.094 -0.047 0.000 1.051 42 V CA 1.707 63.974 62.300 -0.055 0.000 1.048 42 V CB -1.065 30.730 31.823 -0.047 0.000 0.666 42 V HN 0.605 nan 8.190 nan 0.000 0.456 43 A N -0.320 122.466 122.820 -0.057 0.000 1.933 43 A HA -0.285 4.027 4.320 -0.013 0.000 0.218 43 A C 2.271 179.842 177.584 -0.023 0.000 1.175 43 A CA 2.045 54.061 52.037 -0.034 0.000 0.628 43 A CB -0.491 18.482 19.000 -0.045 0.000 0.814 43 A HN 0.635 nan 8.150 nan 0.000 0.444 44 E N -0.363 119.808 120.200 -0.049 0.000 2.077 44 E HA -0.247 4.095 4.350 -0.013 0.000 0.193 44 E C 2.281 178.882 176.600 0.001 0.000 0.989 44 E CA 1.269 57.649 56.400 -0.034 0.000 0.800 44 E CB -0.163 29.500 29.700 -0.061 0.000 0.746 44 E HN 0.601 nan 8.360 nan 0.000 0.452 45 R N 0.144 120.642 120.500 -0.003 0.000 2.081 45 R HA -0.134 4.198 4.340 -0.013 0.000 0.235 45 R C 1.949 178.285 176.300 0.059 0.000 1.131 45 R CA 1.698 57.811 56.100 0.022 0.000 0.960 45 R CB -0.075 30.224 30.300 -0.000 0.000 0.856 45 R HN 0.193 nan 8.270 nan 0.000 0.436 46 N N 0.552 119.277 118.700 0.042 0.000 2.188 46 N HA -0.118 4.613 4.740 -0.013 0.000 0.184 46 N C 1.575 177.167 175.510 0.136 0.000 1.018 46 N CA 1.417 54.515 53.050 0.080 0.000 0.858 46 N CB -0.368 38.143 38.487 0.040 0.000 0.989 46 N HN 0.293 nan 8.380 nan 0.000 0.426 47 A N 1.589 124.467 122.820 0.097 0.000 1.877 47 A HA -0.143 4.169 4.320 -0.013 0.000 0.216 47 A C 2.143 179.786 177.584 0.098 0.000 1.186 47 A CA 1.414 53.516 52.037 0.108 0.000 0.620 47 A CB -0.383 18.667 19.000 0.084 0.000 0.822 47 A HN 0.244 nan 8.150 nan 0.000 0.443 48 K N -1.784 118.668 120.400 0.086 0.000 2.057 48 K HA -0.164 4.148 4.320 -0.013 0.000 0.207 48 K C 1.954 178.604 176.600 0.084 0.000 1.049 48 K CA 1.661 57.990 56.287 0.070 0.000 0.931 48 K CB -0.386 32.151 32.500 0.060 0.000 0.714 48 K HN 0.642 nan 8.250 nan 0.000 0.440 49 Y N 2.026 122.331 120.300 0.009 0.000 2.207 49 Y HA -0.167 4.374 4.550 -0.015 0.000 0.287 49 Y C 1.338 177.243 175.900 0.007 0.000 1.156 49 Y CA 1.335 59.439 58.100 0.006 0.000 1.182 49 Y CB 0.038 38.501 38.460 0.004 0.000 0.979 49 Y HN 0.056 nan 8.280 nan 0.000 0.521 50 N N 0.330 119.048 118.700 0.031 0.000 2.370 50 N HA 0.062 4.794 4.740 -0.013 0.000 0.198 50 N C 1.056 176.531 175.510 -0.057 0.000 1.156 50 N CA 0.962 53.989 53.050 -0.038 0.000 0.839 50 N CB -0.026 38.505 38.487 0.073 0.000 0.989 50 N HN 0.559 nan 8.380 nan 0.000 0.468 51 G N 1.248 110.010 108.800 -0.063 0.000 2.179 51 G HA2 -0.321 3.631 3.960 -0.013 0.000 0.257 51 G HA3 -0.321 3.631 3.960 -0.013 0.000 0.257 51 G C 0.174 175.075 174.900 0.001 0.000 1.010 51 G CA 0.183 45.257 45.100 -0.042 0.000 0.736 51 G HN 0.339 nan 8.290 nan 0.000 0.513 52 R N -0.598 119.923 120.500 0.034 0.000 2.720 52 R HA 0.529 4.861 4.340 -0.013 0.000 0.272 52 R C 0.540 176.878 176.300 0.065 0.000 0.991 52 R CA -0.109 56.034 56.100 0.071 0.000 1.010 52 R CB 0.681 31.063 30.300 0.137 0.000 1.141 52 R HN 0.296 nan 8.270 nan 0.000 0.494 53 D N 0.045 120.486 120.400 0.068 0.000 2.431 53 D HA 0.136 4.768 4.640 -0.013 0.000 0.213 53 D C -0.369 175.944 176.300 0.022 0.000 1.130 53 D CA -0.151 53.872 54.000 0.037 0.000 0.834 53 D CB 0.403 41.219 40.800 0.027 0.000 0.985 53 D HN 0.007 nan 8.370 nan 0.000 0.504 54 L N 0.390 121.640 121.223 0.045 0.000 2.422 54 L HA 0.521 4.853 4.340 -0.013 0.000 0.264 54 L C -1.497 175.316 176.870 -0.094 0.000 0.984 54 L CA -1.022 53.778 54.840 -0.066 0.000 0.819 54 L CB 2.242 44.232 42.059 -0.116 0.000 1.330 54 L HN -0.019 nan 8.230 nan 0.000 0.410 55 I N 4.261 124.702 120.570 -0.215 0.000 2.325 55 I HA 0.297 4.459 4.170 -0.013 0.000 0.291 55 I C -0.738 175.171 176.117 -0.347 0.000 1.019 55 I CA 0.007 61.215 61.300 -0.155 0.000 1.302 55 I CB 0.537 38.468 38.000 -0.114 0.000 1.401 55 I HN 0.400 nan 8.210 nan 0.000 0.485 56 F N 3.507 123.454 119.950 -0.006 0.000 2.509 56 F HA 0.257 4.787 4.527 0.005 0.000 0.334 56 F C 1.594 177.391 175.800 -0.005 0.000 1.060 56 F CA -0.521 57.477 58.000 -0.004 0.000 0.997 56 F CB 0.954 39.954 39.000 -0.000 0.000 1.271 56 F HN 0.484 nan 8.300 nan 0.000 0.488 57 E N 1.131 121.446 120.200 0.190 0.000 2.097 57 E HA -0.190 4.152 4.350 -0.013 0.000 0.196 57 E C -0.958 175.692 176.600 0.084 0.000 1.000 57 E CA 1.689 58.148 56.400 0.099 0.000 0.804 57 E CB -0.835 28.915 29.700 0.084 0.000 0.740 57 E HN 0.371 nan 8.360 nan 0.000 0.454 58 P HA -0.116 nan 4.420 nan 0.000 0.223 58 P C 0.326 177.661 177.300 0.057 0.000 1.144 58 P CA 1.125 64.263 63.100 0.063 0.000 0.783 58 P CB 0.020 31.751 31.700 0.052 0.000 0.771 59 D N -1.225 119.223 120.400 0.079 0.000 2.224 59 D HA -0.044 4.588 4.640 -0.013 0.000 0.205 59 D C 0.740 177.052 176.300 0.020 0.000 0.965 59 D CA 0.690 54.725 54.000 0.058 0.000 0.852 59 D CB -0.180 40.664 40.800 0.074 0.000 0.947 59 D HN 0.110 nan 8.370 nan 0.000 0.494 60 L N 2.757 123.989 121.223 0.014 0.000 2.410 60 L HA 0.116 4.448 4.340 -0.013 0.000 0.273 60 L C -1.902 174.962 176.870 -0.010 0.000 1.152 60 L CA -0.963 53.872 54.840 -0.008 0.000 0.855 60 L CB 0.140 42.193 42.059 -0.009 0.000 1.129 60 L HN -0.121 nan 8.230 nan 0.000 0.463 61 P HA 0.221 nan 4.420 nan 0.000 0.244 61 P C -0.421 176.864 177.300 -0.025 0.000 1.769 61 P CA -0.025 63.060 63.100 -0.024 0.000 1.102 61 P CB -0.089 31.592 31.700 -0.032 0.000 1.937 62 I N 2.100 122.659 120.570 -0.017 0.000 2.330 62 I HA 0.371 4.533 4.170 -0.013 0.000 0.286 62 I C 0.957 177.064 176.117 -0.016 0.000 1.025 62 I CA -0.913 60.377 61.300 -0.017 0.000 1.197 62 I CB 1.521 39.517 38.000 -0.007 0.000 1.358 62 I HN 0.173 nan 8.210 nan 0.000 0.467 63 A N 5.971 128.777 122.820 -0.025 0.000 2.327 63 A HA 0.191 4.502 4.320 -0.013 0.000 0.255 63 A C 1.497 179.071 177.584 -0.016 0.000 1.099 63 A CA -0.242 51.782 52.037 -0.023 0.000 0.801 63 A CB 0.430 19.411 19.000 -0.032 0.000 1.062 63 A HN 0.858 nan 8.150 nan 0.000 0.496 64 K N 0.457 120.849 120.400 -0.012 0.000 2.074 64 K HA -0.166 4.146 4.320 -0.013 0.000 0.209 64 K C 1.834 178.430 176.600 -0.005 0.000 1.048 64 K CA 1.954 58.237 56.287 -0.006 0.000 0.926 64 K CB -0.581 31.916 32.500 -0.005 0.000 0.713 64 K HN 0.814 nan 8.250 nan 0.000 0.444 65 G N 1.405 110.197 108.800 -0.012 0.000 2.421 65 G HA2 -0.263 3.689 3.960 -0.013 0.000 0.216 65 G HA3 -0.263 3.689 3.960 -0.013 0.000 0.216 65 G C 1.372 176.267 174.900 -0.008 0.000 1.171 65 G CA 0.851 45.945 45.100 -0.011 0.000 0.775 65 G HN 0.316 nan 8.290 nan 0.000 0.543 66 L N 0.337 121.549 121.223 -0.018 0.000 2.141 66 L HA 0.034 4.366 4.340 -0.013 0.000 0.209 66 L C 2.729 179.604 176.870 0.009 0.000 1.094 66 L CA 2.196 57.029 54.840 -0.012 0.000 0.763 66 L CB -0.613 41.427 42.059 -0.031 0.000 0.908 66 L HN 0.305 nan 8.230 nan 0.000 0.437 67 Q N 0.025 119.829 119.800 0.008 0.000 2.084 67 Q HA -0.215 4.117 4.340 -0.013 0.000 0.202 67 Q C 2.068 178.085 176.000 0.029 0.000 0.978 67 Q CA 2.075 57.889 55.803 0.019 0.000 0.844 67 Q CB -0.123 28.623 28.738 0.013 0.000 0.898 67 Q HN 0.652 nan 8.270 nan 0.000 0.426 68 E N -1.217 118.997 120.200 0.023 0.000 2.106 68 E HA -0.121 4.221 4.350 -0.013 0.000 0.192 68 E C 1.849 178.476 176.600 0.044 0.000 0.984 68 E CA 1.450 57.867 56.400 0.029 0.000 0.806 68 E CB 0.012 29.724 29.700 0.020 0.000 0.750 68 E HN 0.353 nan 8.360 nan 0.000 0.458 69 T N 1.629 116.212 114.554 0.047 0.000 2.821 69 T HA -0.121 4.221 4.350 -0.013 0.000 0.267 69 T C 1.803 176.569 174.700 0.110 0.000 1.046 69 T CA 0.646 62.789 62.100 0.070 0.000 1.139 69 T CB -0.138 68.765 68.868 0.059 0.000 0.871 69 T HN 0.042 nan 8.240 nan 0.000 0.454 70 L N 1.338 122.618 121.223 0.095 0.000 2.046 70 L HA -0.038 4.294 4.340 -0.013 0.000 0.208 70 L C 2.524 179.487 176.870 0.154 0.000 1.077 70 L CA 1.838 56.760 54.840 0.137 0.000 0.747 70 L CB -0.805 41.306 42.059 0.087 0.000 0.896 70 L HN 0.222 nan 8.230 nan 0.000 0.432 71 Q N -0.560 119.294 119.800 0.091 0.000 2.084 71 Q HA -0.296 4.036 4.340 -0.013 0.000 0.202 71 Q C 2.228 178.260 176.000 0.052 0.000 0.978 71 Q CA 2.121 57.961 55.803 0.061 0.000 0.844 71 Q CB -0.208 28.553 28.738 0.037 0.000 0.898 71 Q HN 0.732 nan 8.270 nan 0.000 0.426 72 E N -0.586 119.655 120.200 0.068 0.000 2.077 72 E HA -0.208 4.133 4.350 -0.013 0.000 0.193 72 E C 1.715 178.349 176.600 0.057 0.000 0.989 72 E CA 1.136 57.568 56.400 0.054 0.000 0.800 72 E CB -0.263 29.476 29.700 0.065 0.000 0.746 72 E HN 0.451 nan 8.360 nan 0.000 0.452 73 F N 1.552 121.507 119.950 0.008 0.000 2.134 73 F HA -0.113 4.404 4.527 -0.018 0.000 0.299 73 F C 2.152 177.954 175.800 0.002 0.000 1.097 73 F CA 1.535 59.538 58.000 0.005 0.000 1.264 73 F CB -0.134 38.869 39.000 0.006 0.000 1.001 73 F HN -0.121 nan 8.300 nan 0.000 0.479 74 R N 0.208 120.583 120.500 -0.209 0.000 2.105 74 R HA -0.101 4.230 4.340 -0.013 0.000 0.239 74 R C 1.233 177.378 176.300 -0.258 0.000 1.135 74 R CA 1.020 56.963 56.100 -0.262 0.000 0.967 74 R CB -0.297 29.974 30.300 -0.048 0.000 0.861 74 R HN 0.283 nan 8.270 nan 0.000 0.442 78 T N 0.841 115.245 114.554 -0.250 0.000 2.963 78 T HA 0.513 4.855 4.350 -0.013 0.000 0.343 78 T C 0.338 175.006 174.700 -0.053 0.000 1.146 78 T CA -0.376 61.651 62.100 -0.122 0.000 1.016 78 T CB 1.307 70.137 68.868 -0.063 0.000 1.046 78 T HN 0.227 nan 8.240 nan 0.000 0.496 79 A N 5.120 127.930 122.820 -0.018 0.000 2.671 79 A HA 0.499 4.811 4.320 -0.013 0.000 0.306 79 A C 0.349 177.959 177.584 0.044 0.000 1.473 79 A CA -0.400 51.646 52.037 0.015 0.000 1.155 79 A CB -0.473 18.526 19.000 -0.002 0.000 1.123 79 A HN 0.855 nan 8.150 nan 0.000 0.545 80 L N 2.263 123.540 121.223 0.090 0.000 2.349 80 L HA 0.192 4.524 4.340 -0.013 0.000 0.275 80 L C 0.673 177.559 176.870 0.025 0.000 1.115 80 L CA -0.267 54.606 54.840 0.054 0.000 0.820 80 L CB 0.795 42.892 42.059 0.064 0.000 1.135 80 L HN 0.663 nan 8.230 nan 0.000 0.445 81 E N 2.081 122.282 120.200 0.002 0.000 2.383 81 E HA 0.025 4.367 4.350 -0.013 0.000 0.264 81 E C 0.711 177.309 176.600 -0.004 0.000 1.050 81 E CA -0.221 56.179 56.400 0.000 0.000 0.896 81 E CB 1.397 31.095 29.700 -0.004 0.000 0.982 81 E HN 0.559 nan 8.360 nan 0.000 0.424 82 L N 2.847 124.070 121.223 0.000 0.000 2.068 82 L HA -0.143 4.189 4.340 -0.013 0.000 0.204 82 L C 2.480 179.348 176.870 -0.004 0.000 1.076 82 L CA 1.193 56.032 54.840 -0.002 0.000 0.753 82 L CB -0.171 41.888 42.059 0.001 0.000 0.910 82 L HN 0.595 nan 8.230 nan 0.000 0.439 83 K N 0.153 120.552 120.400 -0.002 0.000 2.059 83 K HA -0.214 4.098 4.320 -0.013 0.000 0.212 83 K C -0.609 175.991 176.600 -0.000 0.000 1.050 83 K CA 1.953 58.240 56.287 -0.000 0.000 0.927 83 K CB -0.783 31.717 32.500 0.001 0.000 0.714 83 K HN 0.220 nan 8.250 nan 0.000 0.447 84 P HA -0.124 nan 4.420 nan 0.000 0.217 84 P C 1.292 178.592 177.300 0.000 0.000 1.150 84 P CA 0.948 64.047 63.100 -0.001 0.000 0.832 84 P CB 0.115 31.809 31.700 -0.010 0.000 0.787 85 V N -0.896 119.013 119.914 -0.008 0.000 2.358 85 V HA -0.188 3.924 4.120 -0.013 0.000 0.246 85 V C 2.306 178.404 176.094 0.007 0.000 1.047 85 V CA 1.496 63.792 62.300 -0.005 0.000 1.035 85 V CB -1.181 30.632 31.823 -0.018 0.000 0.658 85 V HN 0.012 nan 8.190 nan 0.000 0.452 86 L N 0.128 121.354 121.223 0.005 0.000 2.046 86 L HA -0.143 4.189 4.340 -0.013 0.000 0.208 86 L C 2.171 179.050 176.870 0.016 0.000 1.077 86 L CA 1.810 56.657 54.840 0.011 0.000 0.747 86 L CB -1.142 40.920 42.059 0.005 0.000 0.896 86 L HN 0.318 nan 8.230 nan 0.000 0.432 87 D N -0.544 119.862 120.400 0.011 0.000 2.117 87 D HA -0.142 4.490 4.640 -0.013 0.000 0.197 87 D C 2.231 178.539 176.300 0.013 0.000 0.987 87 D CA 1.454 55.460 54.000 0.011 0.000 0.829 87 D CB -0.083 40.723 40.800 0.009 0.000 0.961 87 D HN 0.310 nan 8.370 nan 0.000 0.460 88 A N 0.566 123.396 122.820 0.017 0.000 1.902 88 A HA -0.115 4.197 4.320 -0.013 0.000 0.217 88 A C 2.378 179.972 177.584 0.017 0.000 1.181 88 A CA 0.915 52.963 52.037 0.017 0.000 0.623 88 A CB -0.755 18.262 19.000 0.028 0.000 0.818 88 A HN 0.214 nan 8.150 nan 0.000 0.443 89 L N -0.871 120.374 121.223 0.037 0.000 2.141 89 L HA -0.129 4.203 4.340 -0.013 0.000 0.209 89 L C 2.909 179.821 176.870 0.070 0.000 1.094 89 L CA 0.830 55.717 54.840 0.079 0.000 0.763 89 L CB -0.407 41.715 42.059 0.105 0.000 0.908 89 L HN 0.423 nan 8.230 nan 0.000 0.437 90 A N -0.054 122.791 122.820 0.041 0.000 2.172 90 A HA -0.030 4.282 4.320 -0.013 0.000 0.216 90 A C 2.437 180.023 177.584 0.003 0.000 1.154 90 A CA 1.241 53.296 52.037 0.031 0.000 0.701 90 A CB -0.463 18.549 19.000 0.020 0.000 0.789 90 A HN 0.384 nan 8.150 nan 0.000 0.465 91 A N -0.594 122.215 122.820 -0.017 0.000 2.067 91 A HA 0.266 4.578 4.320 -0.013 0.000 0.219 91 A C 1.107 178.641 177.584 -0.084 0.000 1.158 91 A CA 0.499 52.511 52.037 -0.042 0.000 0.661 91 A CB -0.267 18.707 19.000 -0.043 0.000 0.801 91 A HN 0.462 nan 8.150 nan 0.000 0.452 92 L N -0.897 120.246 121.223 -0.133 0.000 2.400 92 L HA 0.350 4.682 4.340 -0.013 0.000 0.264 92 L C -2.350 174.453 176.870 -0.112 0.000 1.061 92 L CA -2.482 52.200 54.840 -0.264 0.000 0.799 92 L CB 0.283 41.897 42.059 -0.742 0.000 1.240 92 L HN -0.070 nan 8.230 nan 0.000 0.461 93 P HA 0.080 nan 4.420 nan 0.000 0.264 93 P C -2.448 174.955 177.300 0.172 0.000 1.183 93 P CA -0.534 62.597 63.100 0.052 0.000 0.763 93 P CB -0.191 31.546 31.700 0.061 0.000 0.807 94 P HA 0.106 nan 4.420 nan 0.000 0.269 94 P C -0.324 177.030 177.300 0.090 0.000 1.209 94 P CA 0.164 63.323 63.100 0.098 0.000 0.776 94 P CB 0.456 32.186 31.700 0.050 0.000 0.876 95 L N 2.104 123.355 121.223 0.046 0.000 2.439 95 L HA 0.199 4.531 4.340 -0.013 0.000 0.259 95 L C 1.360 178.228 176.870 -0.004 0.000 1.129 95 L CA -0.424 54.414 54.840 -0.004 0.000 0.803 95 L CB 0.524 42.538 42.059 -0.076 0.000 1.161 95 L HN 0.369 nan 8.230 nan 0.000 0.462 96 D N 0.725 121.120 120.400 -0.008 0.000 2.149 96 D HA 0.055 4.687 4.640 -0.013 0.000 0.201 96 D C 0.460 176.752 176.300 -0.013 0.000 0.972 96 D CA 1.180 55.178 54.000 -0.004 0.000 0.835 96 D CB 0.251 41.051 40.800 -0.000 0.000 0.966 96 D HN 0.227 nan 8.370 nan 0.000 0.476 97 L N 1.114 122.322 121.223 -0.025 0.000 2.334 97 L HA 0.307 4.639 4.340 -0.013 0.000 0.275 97 L C 0.601 177.440 176.870 -0.051 0.000 1.036 97 L CA -0.682 54.138 54.840 -0.033 0.000 0.807 97 L CB 1.719 43.759 42.059 -0.032 0.000 1.231 97 L HN -0.237 nan 8.230 nan 0.000 0.438 98 E N 0.479 120.643 120.200 -0.059 0.000 2.312 98 E HA 0.417 4.759 4.350 -0.013 0.000 0.259 98 E C -0.801 175.726 176.600 -0.121 0.000 1.122 98 E CA -0.674 55.681 56.400 -0.075 0.000 0.922 98 E CB 1.950 31.610 29.700 -0.067 0.000 1.109 98 E HN 0.390 nan 8.360 nan 0.000 0.442 99 V N -1.594 118.240 119.914 -0.134 0.000 2.732 99 V HA 0.779 4.891 4.120 -0.013 0.000 0.310 99 V C 0.018 175.966 176.094 -0.244 0.000 1.053 99 V CA -0.979 61.206 62.300 -0.192 0.000 0.957 99 V CB 1.324 33.064 31.823 -0.138 0.000 1.018 99 V HN 0.759 nan 8.190 nan 0.000 0.452 100 A N 1.858 124.441 122.820 -0.395 0.000 2.346 100 A HA 0.405 4.717 4.320 -0.013 0.000 0.252 100 A C 1.158 178.634 177.584 -0.181 0.000 1.089 100 A CA -0.134 51.664 52.037 -0.398 0.000 0.797 100 A CB 0.035 18.607 19.000 -0.713 0.000 1.047 100 A HN 0.989 nan 8.150 nan 0.000 0.494 101 E N 0.589 120.727 120.200 -0.103 0.000 2.118 101 E HA -0.171 4.171 4.350 -0.013 0.000 0.195 101 E C 1.081 177.665 176.600 -0.028 0.000 0.992 101 E CA 1.580 57.952 56.400 -0.048 0.000 0.804 101 E CB -0.181 29.508 29.700 -0.019 0.000 0.741 101 E HN 0.693 nan 8.360 nan 0.000 0.458 102 D N 0.154 120.547 120.400 -0.011 0.000 2.219 102 D HA -0.087 4.545 4.640 -0.013 0.000 0.205 102 D C 2.039 178.338 176.300 -0.001 0.000 0.970 102 D CA 0.490 54.498 54.000 0.013 0.000 0.851 102 D CB 0.129 40.961 40.800 0.052 0.000 0.943 102 D HN 0.039 nan 8.370 nan 0.000 0.488 103 V N 0.845 120.738 119.914 -0.034 0.000 2.379 103 V HA -0.164 3.948 4.120 -0.013 0.000 0.245 103 V C 2.569 178.641 176.094 -0.036 0.000 1.044 103 V CA 1.190 63.466 62.300 -0.039 0.000 1.036 103 V CB -0.357 31.418 31.823 -0.081 0.000 0.664 103 V HN 0.076 nan 8.190 nan 0.000 0.453 104 R N 0.601 121.074 120.500 -0.045 0.000 2.091 104 R HA -0.184 4.147 4.340 -0.013 0.000 0.238 104 R C 2.111 178.403 176.300 -0.015 0.000 1.136 104 R CA 1.985 58.066 56.100 -0.033 0.000 0.959 104 R CB -0.253 30.025 30.300 -0.036 0.000 0.856 104 R HN 0.517 nan 8.270 nan 0.000 0.437 105 N N 0.571 119.266 118.700 -0.007 0.000 2.396 105 N HA -0.146 4.586 4.740 -0.013 0.000 0.180 105 N C 1.527 177.047 175.510 0.016 0.000 1.028 105 N CA 0.674 53.728 53.050 0.006 0.000 0.893 105 N CB -0.090 38.403 38.487 0.010 0.000 0.967 105 N HN 0.216 nan 8.380 nan 0.000 0.440 106 L N 1.020 122.251 121.223 0.012 0.000 2.313 106 L HA 0.118 4.449 4.340 -0.013 0.000 0.214 106 L C 1.885 178.762 176.870 0.012 0.000 1.119 106 L CA 0.736 55.589 54.840 0.021 0.000 0.809 106 L CB -0.303 41.767 42.059 0.018 0.000 0.933 106 L HN 0.027 nan 8.230 nan 0.000 0.449 107 L N 0.052 121.274 121.223 -0.003 0.000 2.013 107 L HA -0.192 4.140 4.340 -0.013 0.000 0.212 107 L C -0.181 176.676 176.870 -0.022 0.000 1.073 107 L CA 1.535 56.367 54.840 -0.014 0.000 0.753 107 L CB -2.042 40.008 42.059 -0.015 0.000 0.890 107 L HN 0.268 nan 8.230 nan 0.000 0.432 108 P HA -0.140 nan 4.420 nan 0.000 0.218 108 P C 1.240 178.520 177.300 -0.033 0.000 1.149 108 P CA 1.178 64.267 63.100 -0.018 0.000 0.817 108 P CB 0.045 31.756 31.700 0.018 0.000 0.785 109 E N -0.551 119.674 120.200 0.042 0.000 2.106 109 E HA -0.097 4.245 4.350 -0.013 0.000 0.192 109 E C 2.008 178.541 176.600 -0.112 0.000 0.984 109 E CA 0.758 57.220 56.400 0.104 0.000 0.806 109 E CB -0.610 29.213 29.700 0.204 0.000 0.750 109 E HN 0.249 nan 8.360 nan 0.000 0.458 110 L N 0.649 121.830 121.223 -0.071 0.000 2.093 110 L HA -0.153 4.179 4.340 -0.013 0.000 0.208 110 L C 2.559 179.340 176.870 -0.148 0.000 1.085 110 L CA 0.823 55.612 54.840 -0.083 0.000 0.755 110 L CB -0.370 41.666 42.059 -0.038 0.000 0.904 110 L HN 0.152 nan 8.230 nan 0.000 0.435 111 A N 0.097 122.819 122.820 -0.164 0.000 1.902 111 A HA -0.151 4.160 4.320 -0.013 0.000 0.217 111 A C 2.355 179.742 177.584 -0.328 0.000 1.181 111 A CA 1.772 53.706 52.037 -0.172 0.000 0.623 111 A CB -1.222 17.693 19.000 -0.141 0.000 0.818 111 A HN 0.450 nan 8.150 nan 0.000 0.443 112 G N -0.605 107.802 108.800 -0.656 0.000 2.418 112 G HA2 0.016 3.968 3.960 -0.013 0.000 0.217 112 G HA3 0.016 3.968 3.960 -0.013 0.000 0.217 112 G C 1.742 176.057 174.900 -0.975 0.000 1.158 112 G CA 1.435 45.775 45.100 -1.267 0.000 0.771 112 G HN 0.807 nan 8.290 nan 0.000 0.545 113 A N 0.566 122.975 122.820 -0.685 0.000 1.933 113 A HA 0.088 4.400 4.320 -0.013 0.000 0.218 113 A C 2.429 179.977 177.584 -0.060 0.000 1.175 113 A CA 1.259 53.175 52.037 -0.202 0.000 0.628 113 A CB -0.391 18.575 19.000 -0.057 0.000 0.814 113 A HN 0.359 nan 8.150 nan 0.000 0.444 114 L N -0.635 120.561 121.223 -0.044 0.000 2.083 114 L HA -0.150 4.182 4.340 -0.013 0.000 0.209 114 L C 2.489 179.451 176.870 0.153 0.000 1.083 114 L CA 0.926 55.849 54.840 0.138 0.000 0.752 114 L CB -0.488 41.654 42.059 0.138 0.000 0.899 114 L HN 0.247 nan 8.230 nan 0.000 0.433 115 V N -0.907 119.003 119.914 -0.006 0.000 2.358 115 V HA -0.227 3.885 4.120 -0.013 0.000 0.246 115 V C 2.412 178.453 176.094 -0.087 0.000 1.047 115 V CA 1.347 63.621 62.300 -0.042 0.000 1.035 115 V CB -0.139 31.654 31.823 -0.051 0.000 0.658 115 V HN 0.179 nan 8.190 nan 0.000 0.452 116 V N 0.361 120.251 119.914 -0.041 0.000 2.287 116 V HA -0.280 3.832 4.120 -0.013 0.000 0.248 116 V C 2.706 178.838 176.094 0.064 0.000 1.053 116 V CA 2.185 64.491 62.300 0.010 0.000 1.027 116 V CB -1.072 30.806 31.823 0.092 0.000 0.646 116 V HN 0.567 nan 8.190 nan 0.000 0.447 117 A N -1.187 121.726 122.820 0.156 0.000 1.898 117 A HA -0.262 4.050 4.320 -0.013 0.000 0.216 117 A C 2.158 179.965 177.584 0.373 0.000 1.181 117 A CA 2.030 54.217 52.037 0.251 0.000 0.620 117 A CB -0.772 18.399 19.000 0.285 0.000 0.819 117 A HN 0.649 nan 8.150 nan 0.000 0.442 118 Y N 0.611 121.048 120.300 0.228 0.000 2.181 118 Y HA -0.082 4.461 4.550 -0.012 0.000 0.288 118 Y C 2.623 178.494 175.900 -0.048 0.000 1.146 118 Y CA 1.300 59.369 58.100 -0.051 0.000 1.164 118 Y CB -0.428 37.830 38.460 -0.336 0.000 0.982 118 Y HN 0.308 nan 8.280 nan 0.000 0.515 119 A N 0.584 123.366 122.820 -0.062 0.000 1.902 119 A HA -0.191 4.121 4.320 -0.013 0.000 0.217 119 A C 2.272 179.844 177.584 -0.020 0.000 1.181 119 A CA 1.841 53.794 52.037 -0.140 0.000 0.623 119 A CB -0.594 18.153 19.000 -0.421 0.000 0.818 119 A HN 0.540 nan 8.150 nan 0.000 0.443 120 R N -0.864 119.639 120.500 0.004 0.000 2.115 120 R HA -0.023 4.309 4.340 -0.013 0.000 0.230 120 R C 1.960 178.271 176.300 0.018 0.000 1.111 120 R CA 1.179 57.295 56.100 0.027 0.000 0.976 120 R CB -0.388 29.939 30.300 0.046 0.000 0.870 120 R HN 0.393 nan 8.270 nan 0.000 0.445 121 V N 1.147 121.071 119.914 0.017 0.000 2.307 121 V HA -0.209 3.903 4.120 -0.013 0.000 0.245 121 V C 2.124 178.164 176.094 -0.089 0.000 1.045 121 V CA 1.352 63.651 62.300 -0.002 0.000 1.024 121 V CB -0.365 31.501 31.823 0.072 0.000 0.651 121 V HN 0.216 nan 8.190 nan 0.000 0.449 122 L N 0.495 121.606 121.223 -0.188 0.000 2.042 122 L HA -0.211 4.120 4.340 -0.013 0.000 0.210 122 L C 2.443 179.280 176.870 -0.055 0.000 1.076 122 L CA 2.257 56.985 54.840 -0.188 0.000 0.749 122 L CB -0.744 41.182 42.059 -0.222 0.000 0.893 122 L HN 0.290 nan 8.230 nan 0.000 0.432 123 K N -0.907 119.487 120.400 -0.011 0.000 2.026 123 K HA -0.193 4.119 4.320 -0.013 0.000 0.208 123 K C 1.910 178.516 176.600 0.011 0.000 1.048 123 K CA 1.501 57.800 56.287 0.019 0.000 0.929 123 K CB -0.096 32.425 32.500 0.034 0.000 0.713 123 K HN 0.282 nan 8.250 nan 0.000 0.439 124 E N 0.957 121.156 120.200 -0.001 0.000 2.209 124 E HA -0.174 4.167 4.350 -0.013 0.000 0.196 124 E C 2.003 178.594 176.600 -0.015 0.000 0.993 124 E CA 0.811 57.209 56.400 -0.003 0.000 0.819 124 E CB -0.121 29.578 29.700 -0.002 0.000 0.745 124 E HN 0.427 nan 8.360 nan 0.000 0.477 125 L N 0.196 121.399 121.223 -0.033 0.000 2.131 125 L HA -0.096 4.236 4.340 -0.013 0.000 0.210 125 L C 0.924 177.773 176.870 -0.034 0.000 1.092 125 L CA 0.913 55.713 54.840 -0.065 0.000 0.759 125 L CB 0.046 42.025 42.059 -0.133 0.000 0.903 125 L HN -0.054 nan 8.230 nan 0.000 0.435 126 D N -1.912 118.503 120.400 0.025 0.000 2.527 126 D HA 0.157 4.789 4.640 -0.013 0.000 0.242 126 D C -2.000 174.327 176.300 0.045 0.000 1.285 126 D CA -1.306 52.731 54.000 0.061 0.000 0.886 126 D CB 1.115 42.020 40.800 0.175 0.000 1.402 126 D HN -0.212 nan 8.370 nan 0.000 0.528 127 P HA -0.139 nan 4.420 nan 0.000 0.217 127 P C 0.988 178.300 177.300 0.021 0.000 1.148 127 P CA 1.295 64.408 63.100 0.021 0.000 0.834 127 P CB 0.429 32.138 31.700 0.015 0.000 0.783 128 A N -1.919 120.913 122.820 0.020 0.000 2.147 128 A HA 0.085 4.397 4.320 -0.013 0.000 0.211 128 A C 0.899 178.488 177.584 0.009 0.000 1.160 128 A CA -0.027 52.019 52.037 0.014 0.000 0.781 128 A CB -0.788 18.219 19.000 0.012 0.000 0.842 128 A HN 0.147 nan 8.150 nan 0.000 0.475 129 L N 0.426 121.654 121.223 0.009 0.000 2.313 129 L HA 0.265 4.597 4.340 -0.013 0.000 0.282 129 L C 0.860 177.718 176.870 -0.019 0.000 1.092 129 L CA 0.339 55.168 54.840 -0.018 0.000 0.831 129 L CB 0.644 42.676 42.059 -0.045 0.000 1.159 129 L HN 0.177 nan 8.230 nan 0.000 0.442 130 K N 2.610 122.997 120.400 -0.023 0.000 2.323 130 K HA 0.139 4.451 4.320 -0.013 0.000 0.197 130 K C -0.104 176.482 176.600 -0.023 0.000 1.043 130 K CA 0.480 56.762 56.287 -0.009 0.000 0.997 130 K CB 0.148 32.648 32.500 -0.001 0.000 0.807 130 K HN 0.731 nan 8.250 nan 0.000 0.497 131 N N 1.508 120.173 118.700 -0.058 0.000 2.841 131 N HA 0.171 4.903 4.740 -0.013 0.000 0.257 131 N C -2.969 172.459 175.510 -0.137 0.000 1.396 131 N CA -1.626 51.379 53.050 -0.075 0.000 0.823 131 N CB 0.635 39.086 38.487 -0.060 0.000 1.162 131 N HN -0.114 nan 8.380 nan 0.000 0.503 132 P HA 0.088 nan 4.420 nan 0.000 0.269 132 P C -0.437 176.757 177.300 -0.177 0.000 1.209 132 P CA 0.110 63.036 63.100 -0.291 0.000 0.776 132 P CB 1.254 32.801 31.700 -0.255 0.000 0.876 133 Q N 0.810 120.495 119.800 -0.191 0.000 2.427 133 Q HA 0.249 4.581 4.340 -0.013 0.000 0.232 133 Q C 1.677 177.755 176.000 0.130 0.000 1.018 133 Q CA -0.537 55.251 55.803 -0.025 0.000 0.965 133 Q CB -0.282 28.422 28.738 -0.056 0.000 1.232 133 Q HN 0.369 nan 8.270 nan 0.000 0.510 134 T N 1.004 115.631 114.554 0.122 0.000 2.699 134 T HA -0.188 4.154 4.350 -0.013 0.000 0.268 134 T C 1.454 176.241 174.700 0.145 0.000 1.036 134 T CA 1.703 63.889 62.100 0.142 0.000 1.147 134 T CB 0.033 68.921 68.868 0.033 0.000 0.862 134 T HN 0.428 nan 8.240 nan 0.000 0.446 135 E N 0.723 120.995 120.200 0.120 0.000 2.118 135 E HA -0.189 4.153 4.350 -0.013 0.000 0.195 135 E C 2.015 178.687 176.600 0.120 0.000 0.992 135 E CA 1.431 57.899 56.400 0.113 0.000 0.804 135 E CB -0.242 29.534 29.700 0.127 0.000 0.741 135 E HN 0.597 nan 8.360 nan 0.000 0.458 136 H N -0.645 118.393 119.070 -0.055 0.000 2.389 136 H HA -0.026 4.522 4.556 -0.014 0.000 0.299 136 H C 2.080 177.300 175.328 -0.180 0.000 1.081 136 H CA 1.464 57.432 56.048 -0.133 0.000 1.345 136 H CB -0.281 29.368 29.762 -0.187 0.000 1.393 136 H HN 0.318 nan 8.280 nan 0.000 0.520 137 H N 0.660 119.759 119.070 0.049 0.000 2.387 137 H HA -0.076 4.472 4.556 -0.014 0.000 0.299 137 H C 1.763 177.044 175.328 -0.079 0.000 1.090 137 H CA 1.314 57.363 56.048 0.000 0.000 1.332 137 H CB 0.196 29.973 29.762 0.024 0.000 1.386 137 H HN 0.589 nan 8.280 nan 0.000 0.516 138 E N 0.720 120.946 120.200 0.044 0.000 2.110 138 E HA -0.156 4.186 4.350 -0.013 0.000 0.193 138 E C 2.356 178.916 176.600 -0.067 0.000 0.988 138 E CA 0.641 57.023 56.400 -0.031 0.000 0.804 138 E CB -0.026 29.666 29.700 -0.014 0.000 0.745 138 E HN 0.422 nan 8.360 nan 0.000 0.458 139 R N 0.504 120.953 120.500 -0.084 0.000 2.090 139 R HA -0.024 4.308 4.340 -0.013 0.000 0.228 139 R C 2.364 178.601 176.300 -0.104 0.000 1.110 139 R CA 1.021 57.059 56.100 -0.103 0.000 0.973 139 R CB -0.221 29.982 30.300 -0.162 0.000 0.869 139 R HN 0.092 nan 8.270 nan 0.000 0.440 140 A N 1.322 124.042 122.820 -0.167 0.000 1.930 140 A HA -0.171 4.141 4.320 -0.013 0.000 0.217 140 A C 1.855 179.366 177.584 -0.122 0.000 1.175 140 A CA 1.233 53.128 52.037 -0.237 0.000 0.627 140 A CB -0.249 18.389 19.000 -0.604 0.000 0.815 140 A HN 0.291 nan 8.150 nan 0.000 0.443 141 E N -0.418 119.666 120.200 -0.194 0.000 2.077 141 E HA -0.181 4.161 4.350 -0.013 0.000 0.193 141 E C 2.313 178.962 176.600 0.081 0.000 0.989 141 E CA 0.981 57.184 56.400 -0.329 0.000 0.800 141 E CB -0.181 29.103 29.700 -0.693 0.000 0.746 141 E HN 0.516 nan 8.360 nan 0.000 0.452 142 R N 0.415 120.939 120.500 0.039 0.000 2.096 142 R HA -0.122 4.210 4.340 -0.013 0.000 0.235 142 R C 2.440 178.823 176.300 0.138 0.000 1.127 142 R CA 1.093 57.247 56.100 0.089 0.000 0.968 142 R CB -0.343 29.977 30.300 0.033 0.000 0.861 142 R HN 0.073 nan 8.270 nan 0.000 0.440 143 V N 0.403 120.400 119.914 0.138 0.000 2.295 143 V HA -0.239 3.873 4.120 -0.013 0.000 0.246 143 V C 1.971 178.227 176.094 0.271 0.000 1.049 143 V CA 1.763 64.161 62.300 0.163 0.000 1.024 143 V CB -0.530 31.377 31.823 0.139 0.000 0.648 143 V HN 0.214 nan 8.190 nan 0.000 0.447 144 F N 0.791 120.844 119.950 0.172 0.000 2.171 144 F HA -0.194 4.324 4.527 -0.016 0.000 0.300 144 F C 2.277 178.210 175.800 0.221 0.000 1.090 144 F CA 1.896 60.049 58.000 0.256 0.000 1.293 144 F CB -0.368 38.944 39.000 0.521 0.000 1.013 144 F HN 0.248 nan 8.300 nan 0.000 0.486 145 N N 0.234 119.190 118.700 0.427 0.000 2.364 145 N HA -0.153 4.579 4.740 -0.013 0.000 0.183 145 N C 1.642 177.237 175.510 0.142 0.000 1.022 145 N CA 0.536 53.749 53.050 0.271 0.000 0.883 145 N CB -0.115 38.526 38.487 0.256 0.000 0.965 145 N HN 0.292 nan 8.380 nan 0.000 0.438 146 L N 0.042 121.334 121.223 0.114 0.000 2.217 146 L HA -0.043 4.288 4.340 -0.013 0.000 0.211 146 L C 1.568 178.451 176.870 0.022 0.000 1.107 146 L CA 0.837 55.711 54.840 0.057 0.000 0.783 146 L CB 0.016 42.102 42.059 0.045 0.000 0.919 146 L HN 0.228 nan 8.230 nan 0.000 0.442 147 L N -1.940 119.284 121.223 0.001 0.000 2.803 147 L HA 0.265 4.597 4.340 -0.013 0.000 0.246 147 L C 0.475 177.310 176.870 -0.058 0.000 1.100 147 L CA -0.067 54.745 54.840 -0.047 0.000 0.919 147 L CB 0.578 42.579 42.059 -0.097 0.000 1.285 147 L HN 0.054 nan 8.230 nan 0.000 0.522 148 L N 0.000 121.197 121.223 -0.043 0.000 2.949 148 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 148 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 148 L CB 0.000 42.017 42.059 -0.070 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502