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 1eay_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWNMP NMDGLELLKT IRADGAMSAL PVLMVTAEAK KENIIAAAQA DATA SEQUENCE GASGYVVKPF TAATLEEKLN KIFEKLGM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.485 177.584 -0.165 0.000 1.274 2 A CA 0.000 51.822 52.037 -0.358 0.000 0.836 2 A CB 0.000 18.932 19.000 -0.113 0.000 0.831 3 D N 1.125 121.442 120.400 -0.139 0.000 2.373 3 D HA 0.316 4.956 4.640 0.000 0.000 0.227 3 D C 1.062 177.448 176.300 0.144 0.000 1.091 3 D CA -0.144 53.833 54.000 -0.038 0.000 0.840 3 D CB 0.991 41.751 40.800 -0.067 0.000 1.060 3 D HN 0.282 nan 8.370 nan 0.000 0.502 4 K N 2.185 122.553 120.400 -0.053 0.000 2.585 4 K HA -0.085 4.235 4.320 0.000 0.000 0.194 4 K C 0.742 177.436 176.600 0.158 0.000 1.037 4 K CA 0.639 56.803 56.287 -0.206 0.000 0.964 4 K CB 0.575 32.813 32.500 -0.437 0.000 0.787 4 K HN 0.534 nan 8.250 nan 0.000 0.488 5 E N 0.674 120.960 120.200 0.144 0.000 2.526 5 E HA 0.047 4.397 4.350 0.000 0.000 0.208 5 E C -0.089 176.569 176.600 0.097 0.000 0.997 5 E CA -0.297 56.178 56.400 0.125 0.000 0.961 5 E CB 0.416 30.140 29.700 0.041 0.000 1.030 5 E HN 0.071 nan 8.360 nan 0.000 0.483 6 L N 2.433 123.691 121.223 0.059 0.000 2.628 6 L HA -0.085 4.255 4.340 0.000 0.000 0.292 6 L C 0.207 176.908 176.870 -0.282 0.000 1.250 6 L CA 0.999 55.724 54.840 -0.192 0.000 0.892 6 L CB 0.319 42.131 42.059 -0.411 0.000 1.138 6 L HN -0.228 nan 8.230 nan 0.000 0.502 7 K N 5.453 125.733 120.400 -0.199 0.000 2.250 7 K HA 0.170 4.490 4.320 0.000 0.000 0.285 7 K C -1.186 175.410 176.600 -0.008 0.000 1.097 7 K CA -0.373 55.883 56.287 -0.051 0.000 0.913 7 K CB 0.017 32.501 32.500 -0.026 0.000 1.179 7 K HN 0.465 nan 8.250 nan 0.000 0.462 8 F N 4.532 124.589 119.950 0.179 0.000 2.421 8 F HA 0.153 4.680 4.527 0.000 0.000 0.358 8 F C 0.360 176.296 175.800 0.227 0.000 1.115 8 F CA -0.780 57.329 58.000 0.181 0.000 1.160 8 F CB 0.604 39.635 39.000 0.052 0.000 1.123 8 F HN 0.344 nan 8.300 nan 0.000 0.508 9 L N 6.078 127.536 121.223 0.393 0.000 2.282 9 L HA 0.404 4.744 4.340 0.000 0.000 0.287 9 L C -0.640 176.327 176.870 0.161 0.000 1.075 9 L CA -0.227 54.718 54.840 0.175 0.000 0.839 9 L CB 0.418 42.301 42.059 -0.294 0.000 1.219 9 L HN 0.325 nan 8.230 nan 0.000 0.434 10 V N 6.657 126.663 119.914 0.154 0.000 2.352 10 V HA 0.152 4.272 4.120 0.000 0.000 0.253 10 V C 0.107 176.237 176.094 0.060 0.000 1.083 10 V CA -0.398 61.971 62.300 0.115 0.000 0.993 10 V CB 0.719 32.592 31.823 0.083 0.000 1.111 10 V HN 0.475 nan 8.190 nan 0.000 0.490 11 V N 4.643 124.586 119.914 0.049 0.000 2.368 11 V HA 0.541 4.661 4.120 0.000 0.000 0.266 11 V C -0.151 175.972 176.094 0.049 0.000 1.045 11 V CA -0.054 62.254 62.300 0.014 0.000 0.899 11 V CB 1.150 32.957 31.823 -0.028 0.000 1.006 11 V HN 0.882 nan 8.190 nan 0.000 0.470 12 D N 2.555 122.985 120.400 0.051 0.000 2.706 12 D HA 0.194 4.834 4.640 0.000 0.000 0.227 12 D C -0.176 176.174 176.300 0.082 0.000 1.233 12 D CA -0.433 53.617 54.000 0.084 0.000 0.768 12 D CB 2.307 43.173 40.800 0.110 0.000 1.490 12 D HN 0.529 nan 8.370 nan 0.000 0.458 13 D N 1.015 121.477 120.400 0.104 0.000 2.340 13 D HA 0.029 4.669 4.640 0.000 0.000 0.220 13 D C 0.599 176.996 176.300 0.162 0.000 1.039 13 D CA -0.106 53.955 54.000 0.101 0.000 0.866 13 D CB -0.160 40.688 40.800 0.081 0.000 0.913 13 D HN 0.136 nan 8.370 nan 0.000 0.523 14 F N 1.452 121.415 119.950 0.021 0.000 2.361 14 F HA 0.384 4.911 4.527 0.000 0.000 0.364 14 F C 1.425 177.233 175.800 0.013 0.000 1.120 14 F CA -1.244 56.766 58.000 0.016 0.000 1.102 14 F CB 1.622 40.630 39.000 0.014 0.000 1.183 14 F HN -0.240 nan 8.300 nan 0.000 0.476 15 S N 3.110 118.578 115.700 -0.386 0.000 2.359 15 S HA -0.203 4.267 4.470 0.000 0.000 0.223 15 S C 1.965 176.118 174.600 -0.745 0.000 1.039 15 S CA 2.424 60.344 58.200 -0.467 0.000 1.042 15 S CB -0.204 62.868 63.200 -0.214 0.000 0.915 15 S HN 0.868 nan 8.310 nan 0.000 0.439 16 T N 1.807 115.637 114.554 -1.206 0.000 2.720 16 T HA -0.133 4.217 4.350 0.000 0.000 0.268 16 T C 1.760 176.108 174.700 -0.586 0.000 1.037 16 T CA 1.751 63.417 62.100 -0.723 0.000 1.144 16 T CB -0.340 68.329 68.868 -0.331 0.000 0.864 16 T HN 0.372 nan 8.240 nan 0.000 0.444 17 M N 1.455 120.516 119.600 -0.898 0.000 2.099 17 M HA 0.014 4.494 4.480 0.000 0.000 0.262 17 M C 2.113 178.300 176.300 -0.188 0.000 1.067 17 M CA 1.507 56.675 55.300 -0.220 0.000 1.124 17 M CB -0.417 32.287 32.600 0.174 0.000 1.353 17 M HN 0.005 nan 8.290 nan 0.000 0.410 18 R N -0.430 119.915 120.500 -0.259 0.000 2.117 18 R HA -0.211 4.130 4.340 0.000 0.000 0.243 18 R C 2.440 178.662 176.300 -0.130 0.000 1.143 18 R CA 2.182 58.198 56.100 -0.140 0.000 0.968 18 R CB -0.893 29.333 30.300 -0.123 0.000 0.863 18 R HN 0.572 nan 8.270 nan 0.000 0.444 19 R N 1.086 121.474 120.500 -0.186 0.000 2.075 19 R HA -0.045 4.295 4.340 0.000 0.000 0.232 19 R C 2.092 178.336 176.300 -0.094 0.000 1.126 19 R CA 1.638 57.662 56.100 -0.127 0.000 0.963 19 R CB -1.160 29.061 30.300 -0.131 0.000 0.858 19 R HN 0.220 nan 8.270 nan 0.000 0.435 20 I N 0.103 120.609 120.570 -0.106 0.000 2.406 20 I HA -0.140 4.030 4.170 0.000 0.000 0.249 20 I C 2.350 178.420 176.117 -0.077 0.000 1.122 20 I CA 0.713 61.961 61.300 -0.085 0.000 1.431 20 I CB 0.039 37.980 38.000 -0.098 0.000 1.087 20 I HN 0.125 nan 8.210 nan 0.000 0.424 21 V N 0.783 120.650 119.914 -0.079 0.000 2.282 21 V HA -0.361 3.759 4.120 0.000 0.000 0.249 21 V C 2.650 178.722 176.094 -0.036 0.000 1.057 21 V CA 2.025 64.307 62.300 -0.030 0.000 1.032 21 V CB -0.709 31.117 31.823 0.004 0.000 0.645 21 V HN 0.385 nan 8.190 nan 0.000 0.447 22 R N -0.148 120.324 120.500 -0.046 0.000 2.080 22 R HA -0.209 4.131 4.340 0.000 0.000 0.236 22 R C 2.190 178.485 176.300 -0.008 0.000 1.137 22 R CA 2.360 58.443 56.100 -0.029 0.000 0.943 22 R CB -0.362 29.922 30.300 -0.027 0.000 0.846 22 R HN 0.585 nan 8.270 nan 0.000 0.431 23 N N -0.055 118.635 118.700 -0.017 0.000 2.223 23 N HA -0.103 4.637 4.740 0.000 0.000 0.185 23 N C 1.651 177.169 175.510 0.012 0.000 1.016 23 N CA 0.867 53.915 53.050 -0.004 0.000 0.863 23 N CB 0.036 38.513 38.487 -0.016 0.000 0.983 23 N HN 0.173 nan 8.380 nan 0.000 0.429 24 L N 0.041 121.271 121.223 0.012 0.000 2.072 24 L HA -0.056 4.284 4.340 0.000 0.000 0.205 24 L C 1.916 178.836 176.870 0.084 0.000 1.079 24 L CA 0.679 55.546 54.840 0.045 0.000 0.752 24 L CB -0.411 41.681 42.059 0.055 0.000 0.906 24 L HN 0.219 nan 8.230 nan 0.000 0.436 25 L N 0.544 121.807 121.223 0.067 0.000 2.081 25 L HA -0.313 4.027 4.340 0.000 0.000 0.212 25 L C 3.199 180.174 176.870 0.176 0.000 1.080 25 L CA 2.008 56.923 54.840 0.125 0.000 0.754 25 L CB -0.928 41.125 42.059 -0.010 0.000 0.893 25 L HN 0.297 nan 8.230 nan 0.000 0.433 26 K N 0.399 120.853 120.400 0.091 0.000 1.973 26 K HA -0.250 4.070 4.320 0.000 0.000 0.212 26 K C 1.922 178.550 176.600 0.046 0.000 1.047 26 K CA 1.791 58.114 56.287 0.061 0.000 0.937 26 K CB -1.151 31.370 32.500 0.035 0.000 0.721 26 K HN 0.346 nan 8.250 nan 0.000 0.440 27 E N 0.108 120.333 120.200 0.041 0.000 2.333 27 E HA -0.081 4.269 4.350 0.000 0.000 0.200 27 E C 1.679 178.302 176.600 0.039 0.000 1.010 27 E CA 0.939 57.358 56.400 0.032 0.000 0.841 27 E CB -0.229 29.488 29.700 0.028 0.000 0.757 27 E HN 0.535 nan 8.360 nan 0.000 0.508 28 L N -1.893 119.373 121.223 0.071 0.000 2.529 28 L HA 0.234 4.574 4.340 0.000 0.000 0.223 28 L C 1.542 178.412 176.870 -0.001 0.000 1.113 28 L CA 0.527 55.416 54.840 0.082 0.000 0.861 28 L CB 0.241 42.425 42.059 0.209 0.000 1.012 28 L HN 0.470 nan 8.230 nan 0.000 0.461 29 G N -0.279 108.512 108.800 -0.015 0.000 2.213 29 G HA2 -0.262 3.698 3.960 0.000 0.000 0.226 29 G HA3 -0.262 3.698 3.960 0.000 0.000 0.226 29 G C 0.079 174.879 174.900 -0.167 0.000 0.992 29 G CA -0.550 44.476 45.100 -0.122 0.000 0.632 29 G HN 0.130 nan 8.290 nan 0.000 0.511 30 F N 1.670 121.634 119.950 0.023 0.000 2.420 30 F HA 0.530 5.057 4.527 0.000 0.000 0.352 30 F C 1.259 177.078 175.800 0.032 0.000 1.108 30 F CA -0.475 57.554 58.000 0.047 0.000 1.162 30 F CB 1.043 40.070 39.000 0.044 0.000 1.118 30 F HN -0.050 nan 8.300 nan 0.000 0.510 31 N N 1.314 120.147 118.700 0.222 0.000 2.143 31 N HA -0.039 4.701 4.740 0.000 0.000 0.222 31 N C -0.272 175.330 175.510 0.154 0.000 1.264 31 N CA 0.064 53.198 53.050 0.141 0.000 0.897 31 N CB 0.315 38.847 38.487 0.075 0.000 1.092 31 N HN 0.394 nan 8.380 nan 0.000 0.516 32 N N 1.766 120.604 118.700 0.230 0.000 2.767 32 N HA 0.166 4.906 4.740 0.000 0.000 0.238 32 N C -1.408 174.273 175.510 0.285 0.000 1.083 32 N CA -0.017 53.163 53.050 0.217 0.000 0.964 32 N CB 0.215 38.817 38.487 0.191 0.000 1.252 32 N HN -0.229 nan 8.380 nan 0.000 0.512 33 V N 0.552 120.588 119.914 0.204 0.000 2.531 33 V HA 0.431 4.551 4.120 0.000 0.000 0.301 33 V C -0.119 176.073 176.094 0.164 0.000 1.034 33 V CA -0.940 61.484 62.300 0.206 0.000 0.865 33 V CB 1.458 33.348 31.823 0.112 0.000 0.995 33 V HN 0.458 nan 8.190 nan 0.000 0.424 34 E N 3.339 123.663 120.200 0.207 0.000 2.221 34 E HA 0.630 4.980 4.350 0.000 0.000 0.268 34 E C -0.967 175.715 176.600 0.137 0.000 0.933 34 E CA -0.661 55.848 56.400 0.181 0.000 0.809 34 E CB 2.284 32.143 29.700 0.265 0.000 1.190 34 E HN 0.853 nan 8.360 nan 0.000 0.406 35 E N 0.179 120.434 120.200 0.092 0.000 2.199 35 E HA 0.716 5.066 4.350 0.000 0.000 0.269 35 E C -0.909 175.707 176.600 0.027 0.000 0.899 35 E CA -0.778 55.652 56.400 0.050 0.000 0.772 35 E CB 2.204 31.920 29.700 0.027 0.000 1.155 35 E HN 0.715 nan 8.360 nan 0.000 0.408 36 A N 1.820 124.640 122.820 -0.001 0.000 2.454 36 A HA 0.407 4.727 4.320 0.000 0.000 0.302 36 A C 0.030 177.611 177.584 -0.005 0.000 1.079 36 A CA -0.707 51.317 52.037 -0.023 0.000 0.731 36 A CB 0.968 19.915 19.000 -0.088 0.000 1.299 36 A HN 0.794 nan 8.150 nan 0.000 0.413 37 E N 0.174 120.374 120.200 -0.001 0.000 2.431 37 E HA 0.232 4.582 4.350 0.000 0.000 0.200 37 E C -0.409 176.196 176.600 0.008 0.000 0.995 37 E CA 0.525 56.934 56.400 0.013 0.000 0.915 37 E CB 0.255 29.968 29.700 0.021 0.000 0.930 37 E HN 0.727 nan 8.360 nan 0.000 0.496 38 D N -1.476 118.917 120.400 -0.011 0.000 2.713 38 D HA 0.117 4.757 4.640 0.000 0.000 0.306 38 D C 0.778 177.056 176.300 -0.036 0.000 1.299 38 D CA -0.317 53.674 54.000 -0.016 0.000 0.823 38 D CB 0.309 41.106 40.800 -0.006 0.000 1.353 38 D HN -0.132 nan 8.370 nan 0.000 0.447 39 G N -0.528 108.248 108.800 -0.039 0.000 2.402 39 G HA2 -0.111 3.849 3.960 0.000 0.000 0.216 39 G HA3 -0.111 3.849 3.960 0.000 0.000 0.216 39 G C 1.336 176.210 174.900 -0.042 0.000 1.162 39 G CA 1.157 46.226 45.100 -0.052 0.000 0.777 39 G HN 0.306 nan 8.290 nan 0.000 0.539 40 V N 0.977 120.874 119.914 -0.028 0.000 2.379 40 V HA -0.117 4.003 4.120 0.000 0.000 0.245 40 V C 2.487 178.570 176.094 -0.019 0.000 1.044 40 V CA 2.153 64.440 62.300 -0.020 0.000 1.036 40 V CB -0.259 31.557 31.823 -0.012 0.000 0.664 40 V HN 0.363 nan 8.190 nan 0.000 0.453 41 D N 0.389 120.777 120.400 -0.019 0.000 2.097 41 D HA -0.153 4.487 4.640 0.000 0.000 0.195 41 D C 2.131 178.410 176.300 -0.036 0.000 0.989 41 D CA 1.725 55.714 54.000 -0.018 0.000 0.827 41 D CB -0.133 40.658 40.800 -0.015 0.000 0.966 41 D HN 0.360 nan 8.370 nan 0.000 0.456 42 A N -0.200 122.583 122.820 -0.061 0.000 1.898 42 A HA -0.070 4.250 4.320 0.000 0.000 0.216 42 A C 2.173 179.711 177.584 -0.078 0.000 1.181 42 A CA 1.058 53.031 52.037 -0.106 0.000 0.620 42 A CB -0.837 18.089 19.000 -0.124 0.000 0.819 42 A HN 0.346 nan 8.150 nan 0.000 0.442 43 L N 0.409 121.603 121.223 -0.049 0.000 2.093 43 L HA -0.126 4.214 4.340 0.000 0.000 0.208 43 L C 1.973 178.838 176.870 -0.009 0.000 1.085 43 L CA 1.978 56.801 54.840 -0.029 0.000 0.755 43 L CB -0.758 41.284 42.059 -0.028 0.000 0.904 43 L HN 0.489 nan 8.230 nan 0.000 0.435 44 N N -1.063 117.633 118.700 -0.007 0.000 2.080 44 N HA -0.198 4.542 4.740 0.000 0.000 0.189 44 N C 1.735 177.262 175.510 0.027 0.000 1.036 44 N CA 1.123 54.178 53.050 0.009 0.000 0.846 44 N CB -0.051 38.441 38.487 0.008 0.000 1.015 44 N HN 0.249 nan 8.380 nan 0.000 0.423 45 K N 0.776 121.191 120.400 0.024 0.000 2.103 45 K HA -0.107 4.213 4.320 0.000 0.000 0.207 45 K C 1.855 178.536 176.600 0.136 0.000 1.048 45 K CA 0.906 57.236 56.287 0.072 0.000 0.930 45 K CB -0.070 32.430 32.500 0.001 0.000 0.716 45 K HN 0.241 nan 8.250 nan 0.000 0.444 46 L N 0.121 121.382 121.223 0.064 0.000 2.270 46 L HA -0.099 4.241 4.340 0.000 0.000 0.210 46 L C 2.241 179.159 176.870 0.079 0.000 1.104 46 L CA 0.694 55.595 54.840 0.101 0.000 0.804 46 L CB -0.162 41.910 42.059 0.022 0.000 0.937 46 L HN 0.226 nan 8.230 nan 0.000 0.450 47 Q N -0.261 119.567 119.800 0.048 0.000 2.364 47 Q HA -0.117 4.223 4.340 0.000 0.000 0.207 47 Q C 2.046 178.071 176.000 0.041 0.000 0.970 47 Q CA 1.026 56.849 55.803 0.033 0.000 0.888 47 Q CB 0.121 28.870 28.738 0.019 0.000 0.951 47 Q HN 0.548 nan 8.270 nan 0.000 0.469 48 A N -0.076 122.782 122.820 0.064 0.000 1.858 48 A HA 0.448 4.768 4.320 0.000 0.000 0.215 48 A C 1.023 178.641 177.584 0.058 0.000 1.320 48 A CA 1.208 53.282 52.037 0.062 0.000 0.601 48 A CB -0.567 18.487 19.000 0.090 0.000 0.976 48 A HN 0.443 nan 8.150 nan 0.000 0.470 49 G N -4.932 103.926 108.800 0.097 0.000 2.325 49 G HA2 0.470 4.430 3.960 0.000 0.000 0.285 49 G HA3 0.470 4.430 3.960 0.000 0.000 0.285 49 G C 0.810 175.685 174.900 -0.042 0.000 1.303 49 G CA 0.602 45.740 45.100 0.064 0.000 0.970 49 G HN 2.055 nan 8.290 nan 0.000 0.490 50 G N -1.990 106.747 108.800 -0.105 0.000 2.241 50 G HA2 -0.159 3.801 3.960 0.000 0.000 0.244 50 G HA3 -0.159 3.801 3.960 0.000 0.000 0.244 50 G C 0.491 175.174 174.900 -0.360 0.000 0.998 50 G CA 1.001 45.946 45.100 -0.259 0.000 0.621 50 G HN 1.572 nan 8.290 nan 0.000 0.519 51 Y N 1.122 121.422 120.300 0.001 0.000 2.442 51 Y HA 0.446 4.996 4.550 0.000 0.000 0.330 51 Y C 1.670 177.566 175.900 -0.007 0.000 1.129 51 Y CA 1.050 59.153 58.100 0.005 0.000 1.365 51 Y CB 1.562 40.030 38.460 0.013 0.000 1.233 51 Y HN 0.131 nan 8.280 nan 0.000 0.529 52 G N 2.384 111.271 108.800 0.145 0.000 2.747 52 G HA2 0.023 3.983 3.960 0.000 0.000 0.202 52 G HA3 0.023 3.983 3.960 0.000 0.000 0.202 52 G C -0.784 174.175 174.900 0.100 0.000 1.090 52 G CA 0.155 45.299 45.100 0.074 0.000 0.779 52 G HN 0.419 nan 8.290 nan 0.000 0.535 53 F N 1.564 121.508 119.950 -0.011 0.000 2.579 53 F HA 0.576 5.103 4.527 0.000 0.000 0.325 53 F C -0.785 175.061 175.800 0.076 0.000 1.162 53 F CA -1.026 56.971 58.000 -0.005 0.000 0.946 53 F CB 2.304 41.209 39.000 -0.158 0.000 1.211 53 F HN -0.178 nan 8.300 nan 0.000 0.447 54 V N 7.220 127.168 119.914 0.057 0.000 2.364 54 V HA 0.307 4.427 4.120 0.000 0.000 0.272 54 V C 0.261 176.503 176.094 0.247 0.000 1.036 54 V CA -0.423 61.946 62.300 0.113 0.000 0.880 54 V CB 1.227 33.035 31.823 -0.024 0.000 0.991 54 V HN 0.538 nan 8.190 nan 0.000 0.460 55 I N 4.573 125.354 120.570 0.352 0.000 2.313 55 I HA 0.253 4.423 4.170 0.000 0.000 0.286 55 I C 0.352 176.575 176.117 0.177 0.000 1.091 55 I CA 0.315 61.811 61.300 0.327 0.000 1.216 55 I CB 1.069 39.240 38.000 0.284 0.000 1.434 55 I HN 0.595 nan 8.210 nan 0.000 0.487 56 S N 4.495 120.273 115.700 0.130 0.000 2.437 56 S HA 0.252 4.722 4.470 0.000 0.000 0.305 56 S C -0.421 174.248 174.600 0.114 0.000 1.109 56 S CA -0.678 57.566 58.200 0.072 0.000 1.099 56 S CB 1.185 64.378 63.200 -0.012 0.000 1.004 56 S HN 0.542 nan 8.310 nan 0.000 0.475 57 D N 3.252 123.723 120.400 0.119 0.000 2.399 57 D HA 0.054 4.694 4.640 0.000 0.000 0.241 57 D C 0.946 177.360 176.300 0.191 0.000 1.133 57 D CA -0.073 54.031 54.000 0.173 0.000 0.890 57 D CB 0.378 41.267 40.800 0.149 0.000 1.201 57 D HN 0.706 nan 8.370 nan 0.000 0.432 58 W N 2.699 124.027 121.300 0.048 0.000 2.374 58 W HA -0.083 4.578 4.660 0.000 0.000 0.288 58 W C -0.375 176.157 176.519 0.023 0.000 1.218 58 W CA 0.707 58.072 57.345 0.032 0.000 1.245 58 W CB 0.131 29.609 29.460 0.030 0.000 1.126 58 W HN 0.394 nan 8.180 nan 0.000 0.545 59 N N 0.443 119.289 118.700 0.243 0.000 2.342 59 N HA 0.430 5.170 4.740 0.000 0.000 0.293 59 N C -0.820 174.741 175.510 0.085 0.000 1.026 59 N CA -0.128 53.014 53.050 0.153 0.000 0.857 59 N CB 1.978 40.571 38.487 0.177 0.000 1.256 59 N HN -0.147 nan 8.380 nan 0.000 0.484 60 M N 0.847 120.474 119.600 0.046 0.000 2.643 60 M HA 0.349 4.830 4.480 0.000 0.000 0.276 60 M C -2.766 173.543 176.300 0.015 0.000 1.200 60 M CA -1.343 53.973 55.300 0.027 0.000 0.863 60 M CB 3.071 35.677 32.600 0.010 0.000 1.711 60 M HN 0.229 nan 8.290 nan 0.000 0.492 61 P HA 0.390 nan 4.420 nan 0.000 0.276 61 P C -0.395 176.905 177.300 -0.000 0.000 1.244 61 P CA 0.123 63.229 63.100 0.010 0.000 0.801 61 P CB 0.610 32.318 31.700 0.013 0.000 1.006 62 N N -1.390 117.309 118.700 -0.001 0.000 2.679 62 N HA -0.195 4.545 4.740 0.000 0.000 0.208 62 N C 0.063 175.566 175.510 -0.012 0.000 1.118 62 N CA 1.691 54.737 53.050 -0.006 0.000 1.882 62 N CB -0.892 37.592 38.487 -0.006 0.000 0.903 62 N HN 0.600 nan 8.380 nan 0.000 0.525 63 M N 1.378 120.967 119.600 -0.019 0.000 2.342 63 M HA 0.128 4.608 4.480 0.000 0.000 0.276 63 M C -1.774 174.499 176.300 -0.045 0.000 1.054 63 M CA -0.504 54.778 55.300 -0.031 0.000 0.930 63 M CB 1.294 33.873 32.600 -0.035 0.000 1.929 63 M HN 0.146 nan 8.290 nan 0.000 0.492 64 D N 2.966 123.332 120.400 -0.057 0.000 2.478 64 D HA 0.531 5.171 4.640 0.000 0.000 0.269 64 D C 1.223 177.429 176.300 -0.157 0.000 1.232 64 D CA 0.195 54.144 54.000 -0.085 0.000 1.059 64 D CB 0.161 40.919 40.800 -0.071 0.000 1.104 64 D HN 0.623 nan 8.370 nan 0.000 0.566 65 G N -0.688 107.959 108.800 -0.254 0.000 2.529 65 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 65 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 65 G C 1.523 176.178 174.900 -0.410 0.000 1.177 65 G CA 1.055 45.919 45.100 -0.394 0.000 0.773 65 G HN 0.445 nan 8.290 nan 0.000 0.573 66 L N -0.330 120.628 121.223 -0.441 0.000 2.131 66 L HA 0.064 4.404 4.340 0.000 0.000 0.206 66 L C 2.820 179.593 176.870 -0.161 0.000 1.087 66 L CA 0.877 55.541 54.840 -0.293 0.000 0.767 66 L CB -0.354 41.573 42.059 -0.220 0.000 0.917 66 L HN 0.275 nan 8.230 nan 0.000 0.441 67 E N 0.030 120.155 120.200 -0.126 0.000 2.150 67 E HA -0.228 4.122 4.350 0.000 0.000 0.193 67 E C 2.021 178.572 176.600 -0.082 0.000 0.985 67 E CA 0.719 57.071 56.400 -0.080 0.000 0.814 67 E CB 0.027 29.692 29.700 -0.058 0.000 0.752 67 E HN 0.195 nan 8.360 nan 0.000 0.466 68 L N 0.869 122.028 121.223 -0.107 0.000 1.970 68 L HA -0.179 4.161 4.340 0.000 0.000 0.212 68 L C 2.184 178.992 176.870 -0.104 0.000 1.071 68 L CA 1.549 56.328 54.840 -0.102 0.000 0.751 68 L CB -0.716 41.268 42.059 -0.125 0.000 0.889 68 L HN 0.176 nan 8.230 nan 0.000 0.432 69 L N -0.631 120.510 121.223 -0.137 0.000 2.083 69 L HA -0.215 4.125 4.340 0.000 0.000 0.209 69 L C 2.415 179.234 176.870 -0.084 0.000 1.083 69 L CA 1.836 56.602 54.840 -0.123 0.000 0.752 69 L CB -0.538 41.419 42.059 -0.169 0.000 0.899 69 L HN 0.257 nan 8.230 nan 0.000 0.433 70 K N -1.850 118.505 120.400 -0.074 0.000 2.243 70 K HA -0.007 4.313 4.320 0.000 0.000 0.201 70 K C 1.891 178.467 176.600 -0.040 0.000 1.051 70 K CA 1.232 57.489 56.287 -0.049 0.000 0.970 70 K CB 0.046 32.522 32.500 -0.041 0.000 0.755 70 K HN 0.310 nan 8.250 nan 0.000 0.465 71 T N 1.673 116.201 114.554 -0.043 0.000 2.896 71 T HA 0.015 4.365 4.350 0.000 0.000 0.263 71 T C 1.823 176.503 174.700 -0.033 0.000 1.050 71 T CA 0.676 62.756 62.100 -0.034 0.000 1.140 71 T CB -0.018 68.830 68.868 -0.034 0.000 0.877 71 T HN 0.095 nan 8.240 nan 0.000 0.457 72 I N 0.974 121.518 120.570 -0.043 0.000 2.163 72 I HA -0.209 3.961 4.170 0.000 0.000 0.243 72 I C 2.670 178.767 176.117 -0.034 0.000 1.085 72 I CA 1.346 62.622 61.300 -0.040 0.000 1.347 72 I CB -0.198 37.770 38.000 -0.054 0.000 1.044 72 I HN 0.142 nan 8.210 nan 0.000 0.408 73 R N 0.545 121.023 120.500 -0.036 0.000 2.153 73 R HA 0.040 4.380 4.340 0.000 0.000 0.218 73 R C 2.036 178.324 176.300 -0.021 0.000 1.072 73 R CA 1.234 57.317 56.100 -0.029 0.000 0.990 73 R CB -0.324 29.957 30.300 -0.031 0.000 0.889 73 R HN 0.314 nan 8.270 nan 0.000 0.452 74 A N 1.157 123.964 122.820 -0.020 0.000 2.218 74 A HA -0.028 4.292 4.320 0.000 0.000 0.209 74 A C 0.561 178.137 177.584 -0.013 0.000 1.168 74 A CA -0.087 51.941 52.037 -0.015 0.000 0.804 74 A CB -0.010 18.982 19.000 -0.014 0.000 0.834 74 A HN 0.114 nan 8.150 nan 0.000 0.482 75 D N -0.435 119.957 120.400 -0.015 0.000 2.256 75 D HA 0.332 4.972 4.640 0.000 0.000 0.250 75 D C 1.367 177.660 176.300 -0.011 0.000 1.093 75 D CA 0.454 54.447 54.000 -0.012 0.000 0.882 75 D CB 1.633 42.425 40.800 -0.013 0.000 1.185 75 D HN 0.029 nan 8.370 nan 0.000 0.437 76 G N 3.244 112.039 108.800 -0.008 0.000 2.514 76 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 76 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 76 G C 1.384 176.279 174.900 -0.007 0.000 1.198 76 G CA 1.380 46.475 45.100 -0.007 0.000 0.780 76 G HN 0.633 nan 8.290 nan 0.000 0.565 77 A N -0.236 122.581 122.820 -0.006 0.000 1.972 77 A HA 0.170 4.490 4.320 0.000 0.000 0.219 77 A C 2.320 179.901 177.584 -0.006 0.000 1.169 77 A CA 1.762 53.796 52.037 -0.005 0.000 0.635 77 A CB -0.196 18.803 19.000 -0.002 0.000 0.810 77 A HN 0.408 nan 8.150 nan 0.000 0.446 78 M N -0.111 119.484 119.600 -0.009 0.000 2.333 78 M HA 0.002 4.482 4.480 0.000 0.000 0.257 78 M C 1.731 178.020 176.300 -0.019 0.000 1.078 78 M CA 0.591 55.884 55.300 -0.011 0.000 1.005 78 M CB 0.314 32.907 32.600 -0.012 0.000 1.444 78 M HN 0.527 nan 8.290 nan 0.000 0.496 79 S N 0.632 116.321 115.700 -0.018 0.000 2.462 79 S HA -0.201 4.269 4.470 0.000 0.000 0.251 79 S C 1.418 176.002 174.600 -0.026 0.000 1.018 79 S CA 1.397 59.584 58.200 -0.022 0.000 0.988 79 S CB -0.502 62.687 63.200 -0.017 0.000 0.766 79 S HN 0.534 nan 8.310 nan 0.000 0.504 80 A N -0.299 122.506 122.820 -0.026 0.000 2.609 80 A HA 0.614 4.934 4.320 0.000 0.000 0.286 80 A C 0.191 177.749 177.584 -0.043 0.000 1.138 80 A CA -0.624 51.395 52.037 -0.031 0.000 0.960 80 A CB 0.053 19.040 19.000 -0.022 0.000 1.208 80 A HN 0.353 nan 8.150 nan 0.000 0.541 81 L N 1.763 122.957 121.223 -0.048 0.000 2.514 81 L HA 0.271 4.611 4.340 0.000 0.000 0.280 81 L C -2.282 174.519 176.870 -0.114 0.000 1.223 81 L CA -1.242 53.558 54.840 -0.066 0.000 0.864 81 L CB 0.154 42.182 42.059 -0.052 0.000 1.118 81 L HN 0.077 nan 8.230 nan 0.000 0.494 82 P HA 0.205 nan 4.420 nan 0.000 0.287 82 P C -1.340 175.727 177.300 -0.388 0.000 1.294 82 P CA -0.177 62.743 63.100 -0.299 0.000 0.776 82 P CB 0.946 32.373 31.700 -0.455 0.000 0.889 83 V N 5.060 124.804 119.914 -0.283 0.000 2.409 83 V HA 0.246 4.366 4.120 0.000 0.000 0.291 83 V C 0.056 176.044 176.094 -0.177 0.000 1.020 83 V CA -0.802 61.365 62.300 -0.222 0.000 0.848 83 V CB 1.651 33.388 31.823 -0.143 0.000 0.990 83 V HN 0.352 nan 8.190 nan 0.000 0.430 84 L N 6.751 127.901 121.223 -0.123 0.000 2.270 84 L HA 0.501 4.841 4.340 0.000 0.000 0.286 84 L C 0.073 177.032 176.870 0.148 0.000 1.059 84 L CA 0.088 54.983 54.840 0.090 0.000 0.839 84 L CB 0.724 43.052 42.059 0.449 0.000 1.221 84 L HN 0.533 nan 8.230 nan 0.000 0.431 85 M N 4.978 124.687 119.600 0.181 0.000 2.188 85 M HA 0.206 4.686 4.480 0.000 0.000 0.354 85 M C -0.328 176.154 176.300 0.303 0.000 1.342 85 M CA -0.124 55.335 55.300 0.266 0.000 1.117 85 M CB 0.983 33.835 32.600 0.420 0.000 1.670 85 M HN 0.231 nan 8.290 nan 0.000 0.466 86 V N 3.264 123.342 119.914 0.273 0.000 2.465 86 V HA 0.364 4.485 4.120 0.000 0.000 0.279 86 V C 0.428 176.688 176.094 0.275 0.000 1.045 86 V CA -0.125 62.316 62.300 0.236 0.000 0.938 86 V CB 1.650 33.595 31.823 0.203 0.000 0.986 86 V HN 0.929 nan 8.190 nan 0.000 0.467 87 T N 3.456 118.147 114.554 0.229 0.000 2.893 87 T HA 0.584 4.934 4.350 0.000 0.000 0.291 87 T C 0.854 175.627 174.700 0.122 0.000 1.028 87 T CA 0.271 62.462 62.100 0.151 0.000 0.995 87 T CB 1.826 70.742 68.868 0.080 0.000 1.051 87 T HN 0.747 nan 8.240 nan 0.000 0.470 88 A N 2.588 125.448 122.820 0.066 0.000 2.066 88 A HA 0.291 4.611 4.320 0.000 0.000 0.218 88 A C 0.675 178.285 177.584 0.043 0.000 1.157 88 A CA 1.056 53.129 52.037 0.060 0.000 0.670 88 A CB -0.186 18.829 19.000 0.026 0.000 0.804 88 A HN 0.925 nan 8.150 nan 0.000 0.453 89 E N -3.046 117.159 120.200 0.009 0.000 2.372 89 E HA 0.627 4.977 4.350 0.000 0.000 0.279 89 E C -0.735 175.847 176.600 -0.031 0.000 0.946 89 E CA -0.477 55.922 56.400 -0.002 0.000 0.769 89 E CB 0.722 30.403 29.700 -0.032 0.000 1.230 89 E HN 1.115 nan 8.360 nan 0.000 0.442 90 A N 2.377 125.196 122.820 -0.002 0.000 2.899 90 A HA 0.348 4.668 4.320 0.000 0.000 0.287 90 A C 0.519 177.997 177.584 -0.177 0.000 1.715 90 A CA -0.041 51.957 52.037 -0.064 0.000 1.393 90 A CB -0.921 18.116 19.000 0.061 0.000 1.070 90 A HN 0.570 nan 8.150 nan 0.000 0.587 91 K N 1.839 122.086 120.400 -0.256 0.000 2.244 91 K HA 0.359 4.679 4.320 0.000 0.000 0.260 91 K C 0.632 177.072 176.600 -0.267 0.000 0.951 91 K CA -0.819 55.327 56.287 -0.236 0.000 0.826 91 K CB 1.740 34.112 32.500 -0.213 0.000 1.108 91 K HN 0.297 nan 8.250 nan 0.000 0.433 92 K N 2.577 122.861 120.400 -0.194 0.000 2.032 92 K HA -0.255 4.065 4.320 0.000 0.000 0.218 92 K C 1.279 177.802 176.600 -0.128 0.000 1.054 92 K CA 2.460 58.654 56.287 -0.155 0.000 0.941 92 K CB 0.031 32.469 32.500 -0.102 0.000 0.720 92 K HN 0.826 nan 8.250 nan 0.000 0.449 93 E N 0.400 120.532 120.200 -0.113 0.000 2.150 93 E HA -0.171 4.179 4.350 0.000 0.000 0.193 93 E C 1.704 178.272 176.600 -0.053 0.000 0.985 93 E CA 1.066 57.426 56.400 -0.067 0.000 0.814 93 E CB -0.618 29.052 29.700 -0.050 0.000 0.752 93 E HN 0.362 nan 8.360 nan 0.000 0.466 94 N N 1.318 119.917 118.700 -0.168 0.000 2.106 94 N HA -0.015 4.725 4.740 0.000 0.000 0.188 94 N C 2.104 177.590 175.510 -0.040 0.000 1.029 94 N CA 0.949 53.842 53.050 -0.262 0.000 0.848 94 N CB -0.305 37.721 38.487 -0.768 0.000 1.007 94 N HN 0.194 nan 8.380 nan 0.000 0.423 95 I N 0.414 120.885 120.570 -0.164 0.000 2.208 95 I HA -0.245 3.925 4.170 0.000 0.000 0.245 95 I C 1.815 177.927 176.117 -0.009 0.000 1.097 95 I CA 1.102 62.321 61.300 -0.136 0.000 1.363 95 I CB -0.209 37.590 38.000 -0.335 0.000 1.051 95 I HN 0.099 nan 8.210 nan 0.000 0.413 96 I N 0.423 120.987 120.570 -0.010 0.000 2.333 96 I HA -0.159 4.011 4.170 0.000 0.000 0.246 96 I C 2.756 178.906 176.117 0.056 0.000 1.106 96 I CA 0.987 62.298 61.300 0.018 0.000 1.411 96 I CB -0.328 37.672 38.000 0.000 0.000 1.082 96 I HN 0.118 nan 8.210 nan 0.000 0.420 97 A N 0.792 123.665 122.820 0.089 0.000 1.933 97 A HA -0.155 4.165 4.320 0.000 0.000 0.218 97 A C 2.520 180.178 177.584 0.124 0.000 1.175 97 A CA 1.738 53.842 52.037 0.111 0.000 0.628 97 A CB -0.760 18.345 19.000 0.174 0.000 0.814 97 A HN 0.416 nan 8.150 nan 0.000 0.444 98 A N 0.033 122.975 122.820 0.203 0.000 1.883 98 A HA 0.102 4.422 4.320 0.000 0.000 0.217 98 A C 2.528 180.161 177.584 0.082 0.000 1.186 98 A CA 2.283 54.424 52.037 0.173 0.000 0.624 98 A CB -1.091 18.094 19.000 0.308 0.000 0.822 98 A HN 1.061 nan 8.150 nan 0.000 0.444 99 A N -1.202 121.664 122.820 0.076 0.000 1.858 99 A HA -0.193 4.127 4.320 0.000 0.000 0.216 99 A C 2.121 179.722 177.584 0.028 0.000 1.190 99 A CA 1.674 53.738 52.037 0.045 0.000 0.617 99 A CB -0.518 18.505 19.000 0.038 0.000 0.827 99 A HN 0.514 nan 8.150 nan 0.000 0.443 100 Q N -0.847 118.970 119.800 0.029 0.000 2.230 100 Q HA 0.007 4.347 4.340 0.000 0.000 0.202 100 Q C 2.058 178.063 176.000 0.009 0.000 0.963 100 Q CA 1.304 57.117 55.803 0.017 0.000 0.866 100 Q CB -0.395 28.353 28.738 0.017 0.000 0.931 100 Q HN 0.664 nan 8.270 nan 0.000 0.452 101 A N -0.388 122.436 122.820 0.008 0.000 2.251 101 A HA 0.369 4.689 4.320 0.000 0.000 0.209 101 A C 1.241 178.814 177.584 -0.019 0.000 1.187 101 A CA 0.838 52.869 52.037 -0.010 0.000 0.823 101 A CB 0.110 19.097 19.000 -0.021 0.000 0.846 101 A HN 0.366 nan 8.150 nan 0.000 0.486 102 G N -1.593 107.200 108.800 -0.010 0.000 2.167 102 G HA2 0.204 4.164 3.960 0.000 0.000 0.194 102 G HA3 0.204 4.164 3.960 0.000 0.000 0.194 102 G C 0.281 175.167 174.900 -0.024 0.000 1.027 102 G CA 0.139 45.230 45.100 -0.015 0.000 0.717 102 G HN 1.394 nan 8.290 nan 0.000 0.501 103 A N -0.228 122.586 122.820 -0.011 0.000 2.313 103 A HA 0.816 5.136 4.320 0.000 0.000 0.261 103 A C 1.533 179.117 177.584 -0.001 0.000 1.090 103 A CA 0.919 52.946 52.037 -0.016 0.000 0.807 103 A CB 0.585 19.596 19.000 0.020 0.000 1.055 103 A HN 1.059 nan 8.150 nan 0.000 0.492 104 S N -0.274 115.410 115.700 -0.026 0.000 2.456 104 S HA 0.453 4.923 4.470 0.000 0.000 0.224 104 S C 0.879 175.490 174.600 0.019 0.000 1.035 104 S CA 0.470 58.652 58.200 -0.031 0.000 0.940 104 S CB 0.057 63.186 63.200 -0.118 0.000 0.799 104 S HN 1.618 nan 8.310 nan 0.000 0.508 105 G N 0.259 109.096 108.800 0.062 0.000 2.430 105 G HA2 0.528 4.489 3.960 0.000 0.000 0.300 105 G HA3 0.528 4.489 3.960 0.000 0.000 0.300 105 G C -2.141 172.884 174.900 0.207 0.000 1.330 105 G CA -0.708 44.460 45.100 0.113 0.000 0.813 105 G HN 0.362 nan 8.290 nan 0.000 0.487 106 Y N -2.096 118.228 120.300 0.040 0.000 2.571 106 Y HA 0.851 5.401 4.550 0.000 0.000 0.341 106 Y C -1.402 174.499 175.900 0.002 0.000 1.076 106 Y CA -1.596 56.538 58.100 0.057 0.000 1.029 106 Y CB 1.736 40.239 38.460 0.073 0.000 1.308 106 Y HN 1.082 nan 8.280 nan 0.000 0.461 107 V N 2.535 122.402 119.914 -0.078 0.000 3.049 107 V HA 0.779 4.899 4.120 0.000 0.000 0.309 107 V C -1.755 174.362 176.094 0.039 0.000 1.148 107 V CA -0.858 61.330 62.300 -0.187 0.000 0.990 107 V CB 2.425 34.035 31.823 -0.355 0.000 1.039 107 V HN 0.856 nan 8.190 nan 0.000 0.430 108 V N 5.863 125.810 119.914 0.055 0.000 2.384 108 V HA 0.486 4.606 4.120 0.000 0.000 0.287 108 V C 0.011 176.352 176.094 0.412 0.000 1.020 108 V CA -0.839 61.578 62.300 0.194 0.000 0.850 108 V CB 1.443 33.363 31.823 0.161 0.000 0.987 108 V HN 0.958 nan 8.190 nan 0.000 0.436 109 K N 5.829 126.488 120.400 0.431 0.000 2.098 109 K HA 0.676 4.996 4.320 0.000 0.000 0.257 109 K C -2.632 174.016 176.600 0.080 0.000 0.999 109 K CA -1.542 54.930 56.287 0.308 0.000 0.924 109 K CB 0.579 33.157 32.500 0.129 0.000 1.028 109 K HN 0.421 nan 8.250 nan 0.000 0.466 110 P HA 0.283 nan 4.420 nan 0.000 0.290 110 P C -1.293 175.847 177.300 -0.267 0.000 1.275 110 P CA -0.619 62.232 63.100 -0.415 0.000 0.841 110 P CB 0.540 32.072 31.700 -0.280 0.000 1.042 111 F N -1.317 118.627 119.950 -0.009 0.000 2.575 111 F HA 0.707 5.234 4.527 0.000 0.000 0.330 111 F C 0.794 176.586 175.800 -0.013 0.000 1.056 111 F CA -1.041 56.950 58.000 -0.015 0.000 0.964 111 F CB 0.175 39.156 39.000 -0.031 0.000 1.258 111 F HN 0.241 nan 8.300 nan 0.000 0.484 112 T N -1.714 112.933 114.554 0.155 0.000 2.824 112 T HA 0.522 4.872 4.350 0.000 0.000 0.277 112 T C 1.169 175.956 174.700 0.145 0.000 0.975 112 T CA -0.212 61.941 62.100 0.088 0.000 0.966 112 T CB 1.245 70.152 68.868 0.065 0.000 1.054 112 T HN 0.890 nan 8.240 nan 0.000 0.533 113 A N 0.620 123.499 122.820 0.097 0.000 1.908 113 A HA 0.100 4.420 4.320 0.000 0.000 0.218 113 A C 2.633 180.277 177.584 0.101 0.000 1.181 113 A CA 1.984 54.085 52.037 0.107 0.000 0.627 113 A CB -1.619 17.424 19.000 0.071 0.000 0.818 113 A HN 1.184 nan 8.150 nan 0.000 0.445 114 A N -1.196 121.670 122.820 0.077 0.000 1.908 114 A HA -0.112 4.208 4.320 0.000 0.000 0.218 114 A C 2.330 179.947 177.584 0.054 0.000 1.181 114 A CA 2.416 54.489 52.037 0.060 0.000 0.627 114 A CB -1.232 17.794 19.000 0.045 0.000 0.818 114 A HN 0.443 nan 8.150 nan 0.000 0.445 115 T N -0.070 114.527 114.554 0.070 0.000 2.701 115 T HA -0.105 4.245 4.350 0.000 0.000 0.263 115 T C 1.854 176.528 174.700 -0.044 0.000 1.040 115 T CA 1.389 63.511 62.100 0.038 0.000 1.147 115 T CB -0.439 68.483 68.868 0.090 0.000 0.865 115 T HN 0.341 nan 8.240 nan 0.000 0.426 116 L N 1.675 122.878 121.223 -0.032 0.000 2.089 116 L HA -0.153 4.187 4.340 0.000 0.000 0.213 116 L C 2.315 179.085 176.870 -0.168 0.000 1.079 116 L CA 1.986 56.669 54.840 -0.263 0.000 0.758 116 L CB -0.691 41.285 42.059 -0.139 0.000 0.891 116 L HN 0.325 nan 8.230 nan 0.000 0.433 117 E N -0.746 119.442 120.200 -0.020 0.000 2.048 117 E HA -0.298 4.052 4.350 0.000 0.000 0.202 117 E C 1.959 178.560 176.600 0.003 0.000 1.021 117 E CA 2.212 58.640 56.400 0.046 0.000 0.825 117 E CB -0.035 29.712 29.700 0.079 0.000 0.756 117 E HN 0.696 nan 8.360 nan 0.000 0.454 118 E N 0.460 120.643 120.200 -0.029 0.000 2.110 118 E HA -0.156 4.194 4.350 0.000 0.000 0.193 118 E C 2.014 178.546 176.600 -0.114 0.000 0.988 118 E CA 1.055 57.428 56.400 -0.045 0.000 0.804 118 E CB -0.363 29.317 29.700 -0.033 0.000 0.745 118 E HN 0.306 nan 8.360 nan 0.000 0.458 119 K N 0.074 120.355 120.400 -0.199 0.000 2.097 119 K HA 0.054 4.374 4.320 0.000 0.000 0.205 119 K C 2.406 178.790 176.600 -0.359 0.000 1.050 119 K CA 0.841 56.959 56.287 -0.281 0.000 0.938 119 K CB -0.410 31.875 32.500 -0.358 0.000 0.718 119 K HN 0.267 nan 8.250 nan 0.000 0.442 120 L N 1.483 122.451 121.223 -0.426 0.000 2.042 120 L HA -0.250 4.090 4.340 0.000 0.000 0.210 120 L C 2.002 178.315 176.870 -0.928 0.000 1.076 120 L CA 1.101 55.464 54.840 -0.794 0.000 0.749 120 L CB -0.624 41.101 42.059 -0.556 0.000 0.893 120 L HN 0.200 nan 8.230 nan 0.000 0.432 121 N N 0.243 118.805 118.700 -0.230 0.000 2.037 121 N HA -0.216 4.525 4.740 0.000 0.000 0.196 121 N C 1.735 177.262 175.510 0.028 0.000 1.034 121 N CA 1.362 54.460 53.050 0.081 0.000 0.861 121 N CB -0.305 38.246 38.487 0.106 0.000 1.039 121 N HN 0.300 nan 8.380 nan 0.000 0.427 122 K N 0.687 121.044 120.400 -0.073 0.000 2.097 122 K HA 0.019 4.340 4.320 0.000 0.000 0.205 122 K C 2.217 178.803 176.600 -0.023 0.000 1.050 122 K CA 0.526 56.792 56.287 -0.034 0.000 0.938 122 K CB -0.249 32.220 32.500 -0.052 0.000 0.718 122 K HN 0.257 nan 8.250 nan 0.000 0.442 123 I N 0.363 120.864 120.570 -0.115 0.000 2.252 123 I HA -0.262 3.908 4.170 0.000 0.000 0.245 123 I C 2.044 178.241 176.117 0.133 0.000 1.102 123 I CA 0.948 62.233 61.300 -0.025 0.000 1.385 123 I CB -0.313 37.671 38.000 -0.027 0.000 1.064 123 I HN -0.056 nan 8.210 nan 0.000 0.414 124 F N 1.457 121.480 119.950 0.121 0.000 2.063 124 F HA -0.264 4.263 4.527 0.000 0.000 0.298 124 F C 2.551 178.392 175.800 0.067 0.000 1.109 124 F CA 1.346 59.410 58.000 0.107 0.000 1.212 124 F CB -1.255 37.803 39.000 0.097 0.000 0.973 124 F HN 0.143 nan 8.300 nan 0.000 0.480 125 E N 0.041 120.388 120.200 0.246 0.000 2.021 125 E HA -0.322 4.028 4.350 0.000 0.000 0.200 125 E C 2.212 178.873 176.600 0.102 0.000 1.015 125 E CA 2.018 58.503 56.400 0.142 0.000 0.824 125 E CB -0.287 29.470 29.700 0.095 0.000 0.762 125 E HN 0.257 nan 8.360 nan 0.000 0.454 126 K N 0.323 120.771 120.400 0.080 0.000 2.147 126 K HA -0.149 4.171 4.320 0.000 0.000 0.205 126 K C 1.777 178.412 176.600 0.058 0.000 1.049 126 K CA 0.856 57.178 56.287 0.058 0.000 0.936 126 K CB 0.036 32.561 32.500 0.042 0.000 0.722 126 K HN 0.006 nan 8.250 nan 0.000 0.446 127 L N -0.015 121.256 121.223 0.079 0.000 2.446 127 L HA 0.269 4.609 4.340 0.000 0.000 0.219 127 L C 0.791 177.701 176.870 0.067 0.000 1.116 127 L CA 1.504 56.383 54.840 0.066 0.000 0.844 127 L CB 0.042 42.147 42.059 0.077 0.000 0.970 127 L HN 0.516 nan 8.230 nan 0.000 0.457 128 G N -0.132 108.719 108.800 0.085 0.000 2.356 128 G HA2 -0.216 3.744 3.960 0.000 0.000 0.233 128 G HA3 -0.216 3.744 3.960 0.000 0.000 0.233 128 G C -0.039 174.907 174.900 0.076 0.000 1.105 128 G CA 0.430 45.572 45.100 0.069 0.000 0.861 128 G HN 0.258 nan 8.290 nan 0.000 0.493 129 M N 0.000 119.675 119.600 0.124 0.000 2.572 129 M HA 0.000 4.480 4.480 0.000 0.000 0.227 129 M CA 0.000 55.354 55.300 0.091 0.000 0.988 129 M CB 0.000 32.683 32.600 0.138 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411