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 2ejn_1_B DATA FIRST_RESID 0 DATA SEQUENCE MEIcPAVKRD VDLFLTGTPD EYVEQVAQYK ALPVVLENAR ILKNcVDAKM DATA SEQUENCE TEEDKENALS LLDKIYTSPL cVKMAETcPI FYDVFFAVAN GNELLLDLSL DATA SEQUENCE TKVNATEPER TAMKKIQDcY VENGLISRVL DGLVMTTISS SKDcM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.327 176.300 0.044 0.000 1.140 0 M CA 0.000 55.326 55.300 0.044 0.000 0.988 0 M CB 0.000 32.621 32.600 0.035 0.000 1.302 1 E N 1.505 121.716 120.200 0.019 0.000 2.415 1 E HA 0.354 4.697 4.350 -0.013 0.000 0.262 1 E C -0.541 176.039 176.600 -0.033 0.000 1.038 1 E CA -0.402 55.995 56.400 -0.005 0.000 0.921 1 E CB 1.080 30.763 29.700 -0.028 0.000 0.950 1 E HN 0.523 nan 8.360 nan 0.000 0.438 2 I N 3.263 123.776 120.570 -0.094 0.000 2.872 2 I HA -0.105 4.058 4.170 -0.013 0.000 0.291 2 I C 0.072 176.081 176.117 -0.180 0.000 1.216 2 I CA 0.080 61.276 61.300 -0.174 0.000 1.424 2 I CB 0.482 38.233 38.000 -0.415 0.000 1.351 2 I HN 0.827 nan 8.210 nan 0.000 0.592 3 c N 9.706 128.228 118.600 -0.129 0.000 2.590 3 c HA 0.129 4.691 4.570 -0.013 0.000 0.411 3 c C -0.946 173.039 174.090 -0.176 0.000 1.420 3 c CA -1.006 55.256 56.329 -0.113 0.000 1.643 3 c CB -0.351 42.120 42.510 -0.066 0.000 2.528 3 c HN 0.758 nan 8.230 nan 0.000 0.606 4 P HA -0.128 nan 4.420 nan 0.000 0.216 4 P C 1.488 178.715 177.300 -0.121 0.000 1.150 4 P CA 2.584 65.593 63.100 -0.151 0.000 0.843 4 P CB -0.027 31.617 31.700 -0.094 0.000 0.787 5 A N -0.841 121.937 122.820 -0.069 0.000 1.978 5 A HA -0.164 4.149 4.320 -0.013 0.000 0.220 5 A C 2.299 179.834 177.584 -0.081 0.000 1.170 5 A CA 1.766 53.791 52.037 -0.019 0.000 0.636 5 A CB -1.635 17.395 19.000 0.049 0.000 0.810 5 A HN 0.063 nan 8.150 nan 0.000 0.448 6 V N -0.013 119.803 119.914 -0.164 0.000 2.323 6 V HA -0.230 3.882 4.120 -0.013 0.000 0.244 6 V C 2.478 178.414 176.094 -0.262 0.000 1.041 6 V CA 2.196 64.354 62.300 -0.237 0.000 1.025 6 V CB -0.635 30.998 31.823 -0.316 0.000 0.656 6 V HN 0.658 nan 8.190 nan 0.000 0.451 7 K N 0.305 120.491 120.400 -0.357 0.000 2.044 7 K HA -0.283 4.030 4.320 -0.013 0.000 0.210 7 K C 2.416 178.955 176.600 -0.101 0.000 1.049 7 K CA 2.118 58.198 56.287 -0.345 0.000 0.927 7 K CB -0.220 31.944 32.500 -0.560 0.000 0.713 7 K HN 0.322 nan 8.250 nan 0.000 0.443 8 R N 0.618 121.077 120.500 -0.068 0.000 2.081 8 R HA -0.193 4.139 4.340 -0.013 0.000 0.235 8 R C 1.911 178.270 176.300 0.098 0.000 1.131 8 R CA 2.297 58.411 56.100 0.023 0.000 0.960 8 R CB -0.421 29.897 30.300 0.030 0.000 0.856 8 R HN 0.296 nan 8.270 nan 0.000 0.436 9 D N -0.492 119.965 120.400 0.096 0.000 2.104 9 D HA -0.143 4.489 4.640 -0.013 0.000 0.194 9 D C 1.824 178.286 176.300 0.270 0.000 0.994 9 D CA 1.592 55.707 54.000 0.192 0.000 0.830 9 D CB 0.124 40.981 40.800 0.095 0.000 0.959 9 D HN 0.126 nan 8.370 nan 0.000 0.452 10 V N 0.159 120.191 119.914 0.197 0.000 2.358 10 V HA -0.171 3.941 4.120 -0.013 0.000 0.246 10 V C 2.068 178.329 176.094 0.279 0.000 1.047 10 V CA 2.013 64.482 62.300 0.282 0.000 1.035 10 V CB -0.689 31.316 31.823 0.304 0.000 0.658 10 V HN 0.269 nan 8.190 nan 0.000 0.452 11 D N -0.189 120.328 120.400 0.196 0.000 2.104 11 D HA -0.196 4.436 4.640 -0.013 0.000 0.194 11 D C 1.962 178.342 176.300 0.135 0.000 0.994 11 D CA 1.209 55.297 54.000 0.147 0.000 0.830 11 D CB -0.110 40.753 40.800 0.106 0.000 0.959 11 D HN 0.243 nan 8.370 nan 0.000 0.452 12 L N -0.288 121.043 121.223 0.181 0.000 2.046 12 L HA -0.056 4.276 4.340 -0.013 0.000 0.208 12 L C 1.976 178.946 176.870 0.167 0.000 1.077 12 L CA 1.392 56.355 54.840 0.205 0.000 0.747 12 L CB -0.916 41.319 42.059 0.294 0.000 0.896 12 L HN 0.149 nan 8.230 nan 0.000 0.432 13 F N -0.402 119.522 119.950 -0.044 0.000 2.091 13 F HA -0.275 4.247 4.527 -0.009 0.000 0.299 13 F C 2.043 177.671 175.800 -0.288 0.000 1.103 13 F CA 1.942 59.627 58.000 -0.525 0.000 1.228 13 F CB -0.347 38.402 39.000 -0.420 0.000 0.984 13 F HN 0.052 nan 8.300 nan 0.000 0.477 14 L N -0.811 120.285 121.223 -0.212 0.000 2.131 14 L HA -0.071 4.261 4.340 -0.013 0.000 0.206 14 L C 2.183 178.942 176.870 -0.185 0.000 1.087 14 L CA 1.661 56.339 54.840 -0.270 0.000 0.767 14 L CB -0.719 41.298 42.059 -0.069 0.000 0.917 14 L HN 0.356 nan 8.230 nan 0.000 0.441 15 T N -4.479 110.026 114.554 -0.083 0.000 2.975 15 T HA 0.227 4.569 4.350 -0.013 0.000 0.257 15 T C 0.906 175.595 174.700 -0.019 0.000 1.003 15 T CA 0.178 62.252 62.100 -0.043 0.000 0.932 15 T CB 0.178 69.043 68.868 -0.004 0.000 1.087 15 T HN 0.137 nan 8.240 nan 0.000 0.512 16 G N 2.059 110.860 108.800 0.002 0.000 2.580 16 G HA2 0.472 4.424 3.960 -0.013 0.000 0.278 16 G HA3 0.472 4.424 3.960 -0.013 0.000 0.278 16 G C 0.170 175.084 174.900 0.023 0.000 1.212 16 G CA -0.119 45.006 45.100 0.042 0.000 0.939 16 G HN 0.529 nan 8.290 nan 0.000 0.513 17 T N -1.299 113.281 114.554 0.044 0.000 2.860 17 T HA 0.290 4.633 4.350 -0.013 0.000 0.299 17 T C -1.520 173.227 174.700 0.078 0.000 1.045 17 T CA -1.044 61.079 62.100 0.038 0.000 1.071 17 T CB 1.628 70.517 68.868 0.036 0.000 0.985 17 T HN 0.153 nan 8.240 nan 0.000 0.537 18 P HA -0.101 nan 4.420 nan 0.000 0.215 18 P C 1.116 178.501 177.300 0.140 0.000 1.157 18 P CA 1.083 64.255 63.100 0.120 0.000 0.874 18 P CB -0.002 31.741 31.700 0.072 0.000 0.790 19 D N -0.665 119.786 120.400 0.086 0.000 2.117 19 D HA -0.152 4.480 4.640 -0.013 0.000 0.197 19 D C 1.916 178.259 176.300 0.071 0.000 0.987 19 D CA 1.119 55.158 54.000 0.065 0.000 0.829 19 D CB -0.487 40.337 40.800 0.041 0.000 0.961 19 D HN 0.323 nan 8.370 nan 0.000 0.460 20 E N -0.621 119.631 120.200 0.088 0.000 2.077 20 E HA -0.197 4.145 4.350 -0.013 0.000 0.193 20 E C 1.959 178.639 176.600 0.133 0.000 0.989 20 E CA 0.667 57.121 56.400 0.091 0.000 0.800 20 E CB -0.167 29.587 29.700 0.091 0.000 0.746 20 E HN 0.339 nan 8.360 nan 0.000 0.452 21 Y N 1.228 121.570 120.300 0.070 0.000 2.114 21 Y HA -0.233 4.308 4.550 -0.014 0.000 0.284 21 Y C 2.104 178.072 175.900 0.113 0.000 1.143 21 Y CA 1.211 59.378 58.100 0.112 0.000 1.135 21 Y CB -0.454 38.093 38.460 0.145 0.000 0.980 21 Y HN -0.188 nan 8.280 nan 0.000 0.499 22 V N 2.088 121.954 119.914 -0.080 0.000 2.343 22 V HA -0.324 3.788 4.120 -0.013 0.000 0.247 22 V C 2.412 178.432 176.094 -0.123 0.000 1.051 22 V CA 2.277 64.480 62.300 -0.162 0.000 1.036 22 V CB -1.068 30.755 31.823 -0.000 0.000 0.654 22 V HN 0.656 nan 8.190 nan 0.000 0.451 23 E N 0.467 120.635 120.200 -0.053 0.000 2.110 23 E HA -0.324 4.019 4.350 -0.013 0.000 0.193 23 E C 2.215 178.775 176.600 -0.067 0.000 0.988 23 E CA 1.641 58.014 56.400 -0.044 0.000 0.804 23 E CB -0.432 29.258 29.700 -0.017 0.000 0.745 23 E HN 0.649 nan 8.360 nan 0.000 0.458 24 Q N 1.217 120.978 119.800 -0.066 0.000 2.079 24 Q HA -0.112 4.220 4.340 -0.013 0.000 0.200 24 Q C 2.388 178.368 176.000 -0.033 0.000 0.974 24 Q CA 1.585 57.360 55.803 -0.046 0.000 0.840 24 Q CB 0.060 28.819 28.738 0.036 0.000 0.898 24 Q HN 0.344 nan 8.270 nan 0.000 0.430 25 V N 1.573 121.405 119.914 -0.135 0.000 2.332 25 V HA -0.278 3.834 4.120 -0.013 0.000 0.248 25 V C 2.564 178.669 176.094 0.017 0.000 1.055 25 V CA 1.823 64.086 62.300 -0.061 0.000 1.038 25 V CB -1.217 30.436 31.823 -0.282 0.000 0.651 25 V HN 0.468 nan 8.190 nan 0.000 0.450 26 A N -0.862 121.928 122.820 -0.050 0.000 1.978 26 A HA -0.261 4.051 4.320 -0.013 0.000 0.220 26 A C 2.142 179.691 177.584 -0.059 0.000 1.170 26 A CA 1.583 53.598 52.037 -0.037 0.000 0.636 26 A CB -0.419 18.555 19.000 -0.044 0.000 0.810 26 A HN 0.549 nan 8.150 nan 0.000 0.448 27 Q N -1.544 118.174 119.800 -0.137 0.000 2.224 27 Q HA -0.151 4.181 4.340 -0.013 0.000 0.203 27 Q C 1.530 177.346 176.000 -0.308 0.000 0.970 27 Q CA 1.441 57.086 55.803 -0.263 0.000 0.865 27 Q CB -0.338 28.151 28.738 -0.416 0.000 0.922 27 Q HN 0.895 nan 8.270 nan 0.000 0.445 28 Y N -0.104 120.181 120.300 -0.026 0.000 2.343 28 Y HA 0.113 4.656 4.550 -0.012 0.000 0.294 28 Y C 0.769 176.664 175.900 -0.008 0.000 1.122 28 Y CA 0.378 58.469 58.100 -0.015 0.000 1.173 28 Y CB 0.572 39.023 38.460 -0.014 0.000 1.077 28 Y HN -0.165 nan 8.280 nan 0.000 0.542 29 K N -0.081 120.405 120.400 0.143 0.000 2.695 29 K HA 0.591 4.904 4.320 -0.013 0.000 0.255 29 K C -0.604 176.025 176.600 0.047 0.000 1.016 29 K CA 0.015 56.353 56.287 0.085 0.000 0.928 29 K CB 1.099 33.653 32.500 0.091 0.000 1.235 29 K HN -0.020 nan 8.250 nan 0.000 0.467 30 A N 5.148 127.984 122.820 0.028 0.000 2.337 30 A HA 0.297 4.610 4.320 -0.013 0.000 0.227 30 A C 0.048 177.642 177.584 0.016 0.000 1.259 30 A CA -0.267 51.778 52.037 0.013 0.000 0.870 30 A CB -0.441 18.561 19.000 0.002 0.000 0.927 30 A HN 0.629 nan 8.150 nan 0.000 0.497 31 L N 0.321 121.559 121.223 0.025 0.000 2.513 31 L HA 0.065 4.397 4.340 -0.013 0.000 0.272 31 L C -1.325 175.560 176.870 0.024 0.000 1.187 31 L CA -1.300 53.556 54.840 0.025 0.000 0.895 31 L CB 0.570 42.648 42.059 0.032 0.000 1.147 31 L HN 0.136 nan 8.230 nan 0.000 0.483 32 P HA -0.251 nan 4.420 nan 0.000 0.217 32 P C 1.705 179.021 177.300 0.026 0.000 1.158 32 P CA 1.035 64.147 63.100 0.020 0.000 0.887 32 P CB 0.228 31.939 31.700 0.018 0.000 0.792 33 V N -0.613 119.318 119.914 0.029 0.000 2.407 33 V HA -0.201 3.912 4.120 -0.013 0.000 0.248 33 V C 2.131 178.250 176.094 0.043 0.000 1.055 33 V CA 1.833 64.154 62.300 0.035 0.000 1.049 33 V CB -0.878 30.967 31.823 0.036 0.000 0.662 33 V HN -0.091 nan 8.190 nan 0.000 0.455 34 V N 0.188 120.129 119.914 0.044 0.000 2.307 34 V HA -0.235 3.877 4.120 -0.013 0.000 0.245 34 V C 2.370 178.491 176.094 0.046 0.000 1.045 34 V CA 2.385 64.716 62.300 0.053 0.000 1.024 34 V CB -0.534 31.321 31.823 0.053 0.000 0.651 34 V HN 0.521 nan 8.190 nan 0.000 0.449 35 L N -0.245 120.997 121.223 0.032 0.000 2.093 35 L HA -0.165 4.167 4.340 -0.013 0.000 0.208 35 L C 2.533 179.427 176.870 0.040 0.000 1.085 35 L CA 1.798 56.653 54.840 0.024 0.000 0.755 35 L CB -0.649 41.417 42.059 0.012 0.000 0.904 35 L HN 0.431 nan 8.230 nan 0.000 0.435 36 E N 0.749 120.972 120.200 0.039 0.000 2.051 36 E HA -0.232 4.111 4.350 -0.013 0.000 0.192 36 E C 1.947 178.577 176.600 0.050 0.000 0.991 36 E CA 1.405 57.829 56.400 0.041 0.000 0.799 36 E CB 0.134 29.854 29.700 0.033 0.000 0.748 36 E HN 0.417 nan 8.360 nan 0.000 0.449 37 N N 0.444 119.176 118.700 0.053 0.000 2.120 37 N HA -0.133 4.600 4.740 -0.013 0.000 0.188 37 N C 1.617 177.174 175.510 0.079 0.000 1.024 37 N CA 1.298 54.380 53.050 0.054 0.000 0.852 37 N CB -0.503 38.019 38.487 0.058 0.000 1.003 37 N HN 0.261 nan 8.380 nan 0.000 0.424 38 A N 1.134 124.023 122.820 0.115 0.000 1.902 38 A HA -0.145 4.168 4.320 -0.013 0.000 0.217 38 A C 2.288 180.042 177.584 0.285 0.000 1.181 38 A CA 1.422 53.597 52.037 0.230 0.000 0.623 38 A CB -0.494 18.596 19.000 0.150 0.000 0.818 38 A HN 0.244 nan 8.150 nan 0.000 0.443 39 R N -0.416 120.188 120.500 0.173 0.000 2.075 39 R HA -0.054 4.279 4.340 -0.013 0.000 0.232 39 R C 1.972 178.334 176.300 0.104 0.000 1.126 39 R CA 1.595 57.785 56.100 0.150 0.000 0.963 39 R CB -0.394 29.962 30.300 0.093 0.000 0.858 39 R HN 0.558 nan 8.270 nan 0.000 0.435 40 I N 0.671 121.282 120.570 0.069 0.000 2.163 40 I HA -0.311 3.851 4.170 -0.013 0.000 0.243 40 I C 2.284 178.413 176.117 0.019 0.000 1.085 40 I CA 0.902 62.221 61.300 0.032 0.000 1.347 40 I CB -0.279 37.731 38.000 0.016 0.000 1.044 40 I HN 0.237 nan 8.210 nan 0.000 0.408 41 L N 1.126 122.367 121.223 0.029 0.000 2.046 41 L HA -0.220 4.112 4.340 -0.013 0.000 0.208 41 L C 2.420 179.337 176.870 0.079 0.000 1.077 41 L CA 1.933 56.772 54.840 -0.002 0.000 0.747 41 L CB -0.612 41.407 42.059 -0.066 0.000 0.896 41 L HN 0.073 nan 8.230 nan 0.000 0.432 42 K N -0.097 120.386 120.400 0.138 0.000 2.026 42 K HA -0.152 4.160 4.320 -0.013 0.000 0.208 42 K C 1.882 178.422 176.600 -0.101 0.000 1.048 42 K CA 1.755 58.018 56.287 -0.039 0.000 0.929 42 K CB -0.493 32.063 32.500 0.094 0.000 0.713 42 K HN 0.341 nan 8.250 nan 0.000 0.439 43 N N 0.305 118.992 118.700 -0.023 0.000 2.149 43 N HA -0.188 4.544 4.740 -0.013 0.000 0.188 43 N C 1.925 177.401 175.510 -0.056 0.000 1.019 43 N CA 1.362 54.391 53.050 -0.035 0.000 0.857 43 N CB -0.899 37.584 38.487 -0.006 0.000 0.997 43 N HN 0.378 nan 8.380 nan 0.000 0.426 44 c N 0.830 119.399 118.600 -0.053 0.000 2.453 44 c HA -0.028 4.535 4.570 -0.013 0.000 0.277 44 c C 2.873 176.913 174.090 -0.083 0.000 1.262 44 c CA 1.149 57.445 56.329 -0.055 0.000 1.718 44 c CB -1.007 41.476 42.510 -0.045 0.000 2.031 44 c HN 0.362 nan 8.230 nan 0.000 0.480 45 V N 0.091 119.925 119.914 -0.134 0.000 2.407 45 V HA -0.105 4.007 4.120 -0.013 0.000 0.248 45 V C 2.117 178.097 176.094 -0.190 0.000 1.055 45 V CA 2.664 64.850 62.300 -0.191 0.000 1.049 45 V CB -1.125 30.475 31.823 -0.372 0.000 0.662 45 V HN 0.388 nan 8.190 nan 0.000 0.455 46 D N 1.412 121.695 120.400 -0.195 0.000 2.144 46 D HA -0.055 4.577 4.640 -0.013 0.000 0.199 46 D C 2.230 178.474 176.300 -0.094 0.000 0.984 46 D CA 2.030 55.942 54.000 -0.147 0.000 0.834 46 D CB -0.316 40.410 40.800 -0.124 0.000 0.955 46 D HN 0.612 nan 8.370 nan 0.000 0.465 47 A N 0.220 122.994 122.820 -0.076 0.000 1.970 47 A HA -0.085 4.228 4.320 -0.013 0.000 0.216 47 A C 2.052 179.608 177.584 -0.047 0.000 1.170 47 A CA 1.166 53.172 52.037 -0.052 0.000 0.645 47 A CB -0.207 18.770 19.000 -0.039 0.000 0.816 47 A HN 0.121 nan 8.150 nan 0.000 0.447 48 K N -1.105 119.263 120.400 -0.053 0.000 2.186 48 K HA 0.137 4.450 4.320 -0.013 0.000 0.202 48 K C 0.221 176.795 176.600 -0.042 0.000 1.052 48 K CA 0.318 56.581 56.287 -0.041 0.000 0.965 48 K CB -0.068 32.410 32.500 -0.036 0.000 0.746 48 K HN 0.468 nan 8.250 nan 0.000 0.457 49 M N 2.509 122.074 119.600 -0.059 0.000 2.144 49 M HA 0.087 4.560 4.480 -0.013 0.000 0.356 49 M C 0.073 176.342 176.300 -0.052 0.000 1.217 49 M CA -0.626 54.640 55.300 -0.056 0.000 1.087 49 M CB 1.587 34.141 32.600 -0.076 0.000 1.609 49 M HN 0.127 nan 8.290 nan 0.000 0.467 50 T N -1.692 112.839 114.554 -0.038 0.000 2.766 50 T HA 0.085 4.427 4.350 -0.013 0.000 0.295 50 T C 0.995 175.674 174.700 -0.035 0.000 1.024 50 T CA -0.478 61.602 62.100 -0.033 0.000 1.018 50 T CB 0.995 69.848 68.868 -0.024 0.000 1.002 50 T HN 0.832 nan 8.240 nan 0.000 0.532 51 E N 0.049 120.232 120.200 -0.030 0.000 2.085 51 E HA -0.255 4.087 4.350 -0.013 0.000 0.194 51 E C 2.009 178.595 176.600 -0.022 0.000 0.994 51 E CA 1.620 58.004 56.400 -0.027 0.000 0.801 51 E CB -0.118 29.569 29.700 -0.021 0.000 0.743 51 E HN 0.881 nan 8.360 nan 0.000 0.453 52 E N 0.165 120.354 120.200 -0.019 0.000 2.051 52 E HA -0.231 4.112 4.350 -0.013 0.000 0.192 52 E C 1.668 178.258 176.600 -0.017 0.000 0.991 52 E CA 1.592 57.982 56.400 -0.015 0.000 0.799 52 E CB 0.008 29.700 29.700 -0.013 0.000 0.748 52 E HN 0.287 nan 8.360 nan 0.000 0.449 53 D N 0.529 120.916 120.400 -0.021 0.000 2.104 53 D HA -0.165 4.468 4.640 -0.013 0.000 0.194 53 D C 1.862 178.148 176.300 -0.024 0.000 0.994 53 D CA 1.134 55.121 54.000 -0.022 0.000 0.830 53 D CB -0.092 40.691 40.800 -0.027 0.000 0.959 53 D HN 0.212 nan 8.370 nan 0.000 0.452 54 K N 0.508 120.889 120.400 -0.032 0.000 2.057 54 K HA -0.107 4.206 4.320 -0.013 0.000 0.207 54 K C 2.005 178.595 176.600 -0.016 0.000 1.049 54 K CA 0.710 56.977 56.287 -0.034 0.000 0.931 54 K CB 0.087 32.557 32.500 -0.050 0.000 0.714 54 K HN 0.076 nan 8.250 nan 0.000 0.440 55 E N 0.926 121.118 120.200 -0.013 0.000 2.077 55 E HA -0.158 4.184 4.350 -0.013 0.000 0.193 55 E C 1.698 178.296 176.600 -0.004 0.000 0.989 55 E CA 0.990 57.386 56.400 -0.005 0.000 0.800 55 E CB -0.263 29.434 29.700 -0.005 0.000 0.746 55 E HN 0.295 nan 8.360 nan 0.000 0.452 56 N N 0.826 119.521 118.700 -0.008 0.000 2.188 56 N HA -0.089 4.643 4.740 -0.013 0.000 0.184 56 N C 1.741 177.245 175.510 -0.009 0.000 1.018 56 N CA 1.231 54.276 53.050 -0.009 0.000 0.858 56 N CB -0.268 38.212 38.487 -0.011 0.000 0.989 56 N HN 0.134 nan 8.380 nan 0.000 0.426 57 A N 1.319 124.136 122.820 -0.006 0.000 1.902 57 A HA -0.037 4.275 4.320 -0.013 0.000 0.217 57 A C 2.369 179.955 177.584 0.004 0.000 1.181 57 A CA 0.867 52.904 52.037 0.001 0.000 0.623 57 A CB -0.748 18.260 19.000 0.014 0.000 0.818 57 A HN 0.197 nan 8.150 nan 0.000 0.443 58 L N -0.595 120.636 121.223 0.013 0.000 2.083 58 L HA -0.168 4.164 4.340 -0.013 0.000 0.209 58 L C 2.912 179.788 176.870 0.009 0.000 1.083 58 L CA 1.490 56.346 54.840 0.027 0.000 0.752 58 L CB -0.425 41.655 42.059 0.036 0.000 0.899 58 L HN 0.509 nan 8.230 nan 0.000 0.433 59 S N -0.011 115.688 115.700 -0.001 0.000 2.368 59 S HA -0.157 4.306 4.470 -0.013 0.000 0.224 59 S C 1.983 176.565 174.600 -0.030 0.000 1.029 59 S CA 0.901 59.097 58.200 -0.007 0.000 0.988 59 S CB -0.197 62.999 63.200 -0.005 0.000 0.838 59 S HN 0.343 nan 8.310 nan 0.000 0.462 60 L N 1.412 122.611 121.223 -0.040 0.000 2.017 60 L HA -0.036 4.296 4.340 -0.013 0.000 0.208 60 L C 2.206 178.999 176.870 -0.127 0.000 1.073 60 L CA 1.823 56.625 54.840 -0.062 0.000 0.745 60 L CB -1.279 40.751 42.059 -0.049 0.000 0.894 60 L HN 0.424 nan 8.230 nan 0.000 0.432 61 L N -0.089 121.035 121.223 -0.164 0.000 2.042 61 L HA -0.273 4.059 4.340 -0.013 0.000 0.210 61 L C 2.250 178.775 176.870 -0.576 0.000 1.076 61 L CA 1.675 56.266 54.840 -0.416 0.000 0.749 61 L CB -0.633 41.234 42.059 -0.319 0.000 0.893 61 L HN 0.251 nan 8.230 nan 0.000 0.432 62 D N -0.094 120.191 120.400 -0.192 0.000 2.144 62 D HA -0.169 4.464 4.640 -0.013 0.000 0.199 62 D C 2.212 178.492 176.300 -0.034 0.000 0.984 62 D CA 1.064 55.051 54.000 -0.022 0.000 0.834 62 D CB 0.069 40.900 40.800 0.050 0.000 0.955 62 D HN 0.188 nan 8.370 nan 0.000 0.465 63 K N -0.115 120.247 120.400 -0.064 0.000 2.057 63 K HA -0.103 4.209 4.320 -0.013 0.000 0.207 63 K C 2.183 178.755 176.600 -0.046 0.000 1.049 63 K CA 0.761 57.026 56.287 -0.038 0.000 0.931 63 K CB -0.083 32.395 32.500 -0.036 0.000 0.714 63 K HN 0.219 nan 8.250 nan 0.000 0.440 64 I N 0.148 120.642 120.570 -0.127 0.000 2.127 64 I HA -0.306 3.857 4.170 -0.013 0.000 0.241 64 I C 1.980 178.099 176.117 0.003 0.000 1.075 64 I CA 1.387 62.624 61.300 -0.104 0.000 1.334 64 I CB -0.364 37.528 38.000 -0.180 0.000 1.040 64 I HN 0.126 nan 8.210 nan 0.000 0.405 65 Y N 0.799 121.120 120.300 0.035 0.000 2.403 65 Y HA -0.172 4.369 4.550 -0.014 0.000 0.291 65 Y C 2.762 178.665 175.900 0.004 0.000 1.143 65 Y CA 1.364 59.464 58.100 0.000 0.000 1.257 65 Y CB -1.414 37.030 38.460 -0.027 0.000 0.984 65 Y HN 0.347 nan 8.280 nan 0.000 0.550 66 T N -4.849 109.793 114.554 0.148 0.000 3.054 66 T HA 0.167 4.509 4.350 -0.013 0.000 0.255 66 T C 0.824 175.561 174.700 0.062 0.000 1.035 66 T CA 0.092 62.247 62.100 0.091 0.000 0.941 66 T CB -0.194 68.716 68.868 0.070 0.000 1.026 66 T HN 0.072 nan 8.240 nan 0.000 0.533 67 S N 2.610 118.346 115.700 0.060 0.000 2.562 67 S HA 0.219 4.682 4.470 -0.013 0.000 0.281 67 S C -1.501 173.129 174.600 0.051 0.000 1.333 67 S CA -1.207 57.020 58.200 0.046 0.000 1.052 67 S CB 0.933 64.158 63.200 0.042 0.000 0.884 67 S HN 0.058 nan 8.310 nan 0.000 0.506 68 P HA -0.036 nan 4.420 nan 0.000 0.219 68 P C 0.948 178.276 177.300 0.046 0.000 1.146 68 P CA 1.010 64.133 63.100 0.039 0.000 0.808 68 P CB 0.009 31.727 31.700 0.030 0.000 0.779 69 L N -2.076 119.176 121.223 0.049 0.000 2.551 69 L HA -0.069 4.264 4.340 -0.013 0.000 0.228 69 L C 2.359 179.278 176.870 0.080 0.000 1.153 69 L CA 0.572 55.446 54.840 0.057 0.000 0.851 69 L CB -0.587 41.502 42.059 0.050 0.000 0.959 69 L HN 0.188 nan 8.230 nan 0.000 0.451 70 c N -1.526 117.125 118.600 0.086 0.000 2.508 70 c HA 0.095 4.657 4.570 -0.013 0.000 0.303 70 c C 2.531 176.676 174.090 0.091 0.000 1.496 70 c CA 0.168 56.564 56.329 0.111 0.000 2.041 70 c CB -0.172 42.418 42.510 0.133 0.000 2.011 70 c HN 0.217 nan 8.230 nan 0.000 0.655 71 V N 2.086 122.044 119.914 0.073 0.000 2.379 71 V HA -0.054 4.058 4.120 -0.013 0.000 0.245 71 V C 2.352 178.473 176.094 0.045 0.000 1.044 71 V CA 1.645 63.978 62.300 0.055 0.000 1.036 71 V CB -0.678 31.173 31.823 0.047 0.000 0.664 71 V HN 0.465 nan 8.190 nan 0.000 0.453 72 K N -0.593 119.833 120.400 0.043 0.000 2.486 72 K HA 0.163 4.475 4.320 -0.013 0.000 0.194 72 K C 0.712 177.334 176.600 0.036 0.000 1.033 72 K CA 0.224 56.532 56.287 0.035 0.000 1.004 72 K CB -0.165 32.353 32.500 0.030 0.000 0.798 72 K HN 0.364 nan 8.250 nan 0.000 0.495 73 M N -0.201 119.426 119.600 0.045 0.000 2.228 73 M HA 0.144 4.617 4.480 -0.013 0.000 0.326 73 M C 1.563 177.887 176.300 0.041 0.000 1.122 73 M CA -0.190 55.137 55.300 0.046 0.000 1.161 73 M CB 0.459 33.096 32.600 0.062 0.000 1.437 73 M HN -0.044 nan 8.290 nan 0.000 0.465 74 A N 1.220 124.061 122.820 0.035 0.000 1.930 74 A HA -0.057 4.255 4.320 -0.013 0.000 0.217 74 A C 0.904 178.506 177.584 0.031 0.000 1.175 74 A CA 1.279 53.333 52.037 0.027 0.000 0.627 74 A CB -0.070 18.942 19.000 0.021 0.000 0.815 74 A HN 0.766 nan 8.150 nan 0.000 0.443 75 E N -0.861 119.364 120.200 0.041 0.000 2.254 75 E HA 0.302 4.644 4.350 -0.013 0.000 0.258 75 E C -0.368 176.278 176.600 0.077 0.000 1.033 75 E CA -0.508 55.919 56.400 0.045 0.000 0.893 75 E CB 0.359 30.081 29.700 0.036 0.000 1.204 75 E HN 0.070 nan 8.360 nan 0.000 0.425 76 T N 0.029 114.635 114.554 0.088 0.000 2.867 76 T HA -0.079 4.263 4.350 -0.013 0.000 0.297 76 T C 0.586 175.443 174.700 0.262 0.000 0.989 76 T CA -0.019 62.169 62.100 0.146 0.000 1.159 76 T CB -0.380 68.575 68.868 0.146 0.000 0.928 76 T HN 0.606 nan 8.240 nan 0.000 0.538 77 c N 9.019 127.746 118.600 0.211 0.000 2.598 77 c HA -0.084 4.478 4.570 -0.013 0.000 0.177 77 c C -1.147 173.146 174.090 0.337 0.000 1.472 77 c CA -0.815 55.651 56.329 0.229 0.000 2.307 77 c CB -1.440 41.168 42.510 0.164 0.000 1.512 77 c HN 0.807 nan 8.230 nan 0.000 0.318 78 P HA -0.113 nan 4.420 nan 0.000 0.217 78 P C 1.575 179.033 177.300 0.263 0.000 1.150 78 P CA 1.072 64.348 63.100 0.292 0.000 0.832 78 P CB 0.014 31.816 31.700 0.170 0.000 0.787 79 I N -1.454 119.227 120.570 0.184 0.000 2.361 79 I HA -0.205 3.957 4.170 -0.013 0.000 0.251 79 I C 2.008 178.187 176.117 0.104 0.000 1.133 79 I CA 1.158 62.532 61.300 0.123 0.000 1.413 79 I CB -0.795 37.256 38.000 0.084 0.000 1.073 79 I HN -0.178 nan 8.210 nan 0.000 0.424 80 F N 0.355 120.302 119.950 -0.005 0.000 2.075 80 F HA -0.301 4.217 4.527 -0.015 0.000 0.297 80 F C 2.081 177.805 175.800 -0.127 0.000 1.113 80 F CA 1.855 59.776 58.000 -0.132 0.000 1.218 80 F CB -0.698 38.146 39.000 -0.261 0.000 0.984 80 F HN 0.120 nan 8.300 nan 0.000 0.472 81 Y N 1.015 121.427 120.300 0.187 0.000 2.224 81 Y HA -0.229 4.316 4.550 -0.008 0.000 0.289 81 Y C 2.389 178.405 175.900 0.194 0.000 1.146 81 Y CA 1.544 59.763 58.100 0.198 0.000 1.182 81 Y CB -1.108 37.571 38.460 0.365 0.000 0.983 81 Y HN 0.110 nan 8.280 nan 0.000 0.524 82 D N -0.396 120.141 120.400 0.229 0.000 2.104 82 D HA -0.166 4.467 4.640 -0.013 0.000 0.194 82 D C 2.398 178.715 176.300 0.028 0.000 0.994 82 D CA 1.488 55.571 54.000 0.138 0.000 0.830 82 D CB -0.643 40.208 40.800 0.086 0.000 0.959 82 D HN 0.164 nan 8.370 nan 0.000 0.452 83 V N 0.786 120.649 119.914 -0.085 0.000 2.261 83 V HA -0.235 3.878 4.120 -0.013 0.000 0.246 83 V C 2.187 178.122 176.094 -0.265 0.000 1.047 83 V CA 1.421 63.617 62.300 -0.172 0.000 1.015 83 V CB -0.620 31.082 31.823 -0.202 0.000 0.642 83 V HN 0.082 nan 8.190 nan 0.000 0.446 84 F N 0.450 120.040 119.950 -0.601 0.000 2.095 84 F HA -0.231 4.285 4.527 -0.018 0.000 0.298 84 F C 2.027 177.465 175.800 -0.604 0.000 1.104 84 F CA 1.912 59.474 58.000 -0.730 0.000 1.232 84 F CB -0.415 37.935 39.000 -1.083 0.000 0.987 84 F HN 0.133 nan 8.300 nan 0.000 0.475 85 F N -0.097 119.778 119.950 -0.125 0.000 2.325 85 F HA 0.006 4.533 4.527 0.000 0.000 0.299 85 F C 2.454 178.101 175.800 -0.254 0.000 1.090 85 F CA 0.741 58.635 58.000 -0.177 0.000 1.392 85 F CB -0.963 38.047 39.000 0.016 0.000 1.053 85 F HN 0.064 nan 8.300 nan 0.000 0.521 86 A N -0.047 122.726 122.820 -0.079 0.000 1.898 86 A HA -0.116 4.196 4.320 -0.013 0.000 0.216 86 A C 2.334 179.778 177.584 -0.233 0.000 1.181 86 A CA 1.741 53.706 52.037 -0.119 0.000 0.620 86 A CB -1.145 17.805 19.000 -0.083 0.000 0.819 86 A HN 0.148 nan 8.150 nan 0.000 0.442 87 V N -0.102 119.596 119.914 -0.360 0.000 2.255 87 V HA -0.275 3.837 4.120 -0.013 0.000 0.247 87 V C 3.025 178.678 176.094 -0.735 0.000 1.051 87 V CA 2.100 64.128 62.300 -0.453 0.000 1.018 87 V CB -1.168 30.362 31.823 -0.489 0.000 0.641 87 V HN 0.607 nan 8.190 nan 0.000 0.445 88 A N -0.487 121.669 122.820 -1.107 0.000 2.067 88 A HA -0.132 4.180 4.320 -0.013 0.000 0.219 88 A C 1.826 179.015 177.584 -0.658 0.000 1.158 88 A CA 1.550 52.672 52.037 -1.524 0.000 0.661 88 A CB -0.389 17.866 19.000 -1.241 0.000 0.801 88 A HN 0.628 nan 8.150 nan 0.000 0.452 89 N N -1.216 117.271 118.700 -0.354 0.000 2.187 89 N HA 0.154 4.887 4.740 -0.013 0.000 0.212 89 N C 0.882 176.332 175.510 -0.100 0.000 1.152 89 N CA 0.742 53.706 53.050 -0.144 0.000 0.872 89 N CB 0.719 39.167 38.487 -0.065 0.000 1.025 89 N HN 0.515 nan 8.380 nan 0.000 0.514 90 G N 2.141 110.862 108.800 -0.131 0.000 2.225 90 G HA2 -0.282 3.671 3.960 -0.013 0.000 0.267 90 G HA3 -0.282 3.671 3.960 -0.013 0.000 0.267 90 G C 0.006 174.873 174.900 -0.055 0.000 1.024 90 G CA 0.021 45.081 45.100 -0.068 0.000 0.784 90 G HN 0.344 nan 8.290 nan 0.000 0.507 91 N N 0.577 119.235 118.700 -0.069 0.000 2.482 91 N HA 0.207 4.940 4.740 -0.013 0.000 0.242 91 N C 1.146 176.627 175.510 -0.047 0.000 1.100 91 N CA 0.218 53.240 53.050 -0.047 0.000 0.946 91 N CB 0.616 39.079 38.487 -0.041 0.000 1.227 91 N HN 0.605 nan 8.380 nan 0.000 0.508 92 E N 2.827 123.006 120.200 -0.035 0.000 2.107 92 E HA -0.144 4.198 4.350 -0.013 0.000 0.191 92 E C 1.524 178.107 176.600 -0.028 0.000 0.982 92 E CA 0.528 56.909 56.400 -0.032 0.000 0.809 92 E CB 0.226 29.912 29.700 -0.023 0.000 0.756 92 E HN 0.566 nan 8.360 nan 0.000 0.459 93 L N 0.685 121.895 121.223 -0.023 0.000 1.994 93 L HA -0.173 4.160 4.340 -0.013 0.000 0.208 93 L C 2.318 179.176 176.870 -0.020 0.000 1.071 93 L CA 1.412 56.241 54.840 -0.018 0.000 0.745 93 L CB -0.490 41.560 42.059 -0.014 0.000 0.892 93 L HN 0.259 nan 8.230 nan 0.000 0.431 94 L N -1.215 119.994 121.223 -0.022 0.000 2.093 94 L HA -0.143 4.189 4.340 -0.013 0.000 0.208 94 L C 2.242 179.095 176.870 -0.028 0.000 1.085 94 L CA 1.599 56.427 54.840 -0.020 0.000 0.755 94 L CB -0.743 41.306 42.059 -0.017 0.000 0.904 94 L HN 0.369 nan 8.230 nan 0.000 0.435 95 L N -0.341 120.857 121.223 -0.042 0.000 1.989 95 L HA -0.227 4.105 4.340 -0.013 0.000 0.211 95 L C 2.135 178.982 176.870 -0.039 0.000 1.071 95 L CA 2.003 56.812 54.840 -0.053 0.000 0.749 95 L CB -1.121 40.898 42.059 -0.067 0.000 0.890 95 L HN 0.313 nan 8.230 nan 0.000 0.431 96 D N -0.540 119.842 120.400 -0.030 0.000 2.123 96 D HA -0.205 4.427 4.640 -0.013 0.000 0.196 96 D C 2.341 178.630 176.300 -0.019 0.000 0.992 96 D CA 1.677 55.663 54.000 -0.023 0.000 0.833 96 D CB -0.179 40.610 40.800 -0.019 0.000 0.954 96 D HN 0.377 nan 8.370 nan 0.000 0.455 97 L N 0.559 121.772 121.223 -0.016 0.000 2.046 97 L HA -0.164 4.168 4.340 -0.013 0.000 0.208 97 L C 2.535 179.399 176.870 -0.010 0.000 1.077 97 L CA 0.945 55.779 54.840 -0.010 0.000 0.747 97 L CB -0.268 41.787 42.059 -0.007 0.000 0.896 97 L HN -0.061 nan 8.230 nan 0.000 0.432 98 S N -0.173 115.518 115.700 -0.014 0.000 2.387 98 S HA -0.060 4.402 4.470 -0.013 0.000 0.226 98 S C 1.955 176.544 174.600 -0.018 0.000 1.026 98 S CA 0.958 59.150 58.200 -0.014 0.000 0.972 98 S CB -0.204 62.983 63.200 -0.021 0.000 0.814 98 S HN 0.280 nan 8.310 nan 0.000 0.477 99 L N 1.130 122.338 121.223 -0.025 0.000 2.093 99 L HA -0.096 4.237 4.340 -0.013 0.000 0.208 99 L C 2.609 179.468 176.870 -0.018 0.000 1.085 99 L CA 1.078 55.902 54.840 -0.026 0.000 0.755 99 L CB -1.152 40.889 42.059 -0.030 0.000 0.904 99 L HN 0.290 nan 8.230 nan 0.000 0.435 100 T N -0.337 114.209 114.554 -0.013 0.000 2.759 100 T HA -0.193 4.149 4.350 -0.013 0.000 0.269 100 T C 1.850 176.547 174.700 -0.005 0.000 1.042 100 T CA 1.224 63.319 62.100 -0.009 0.000 1.140 100 T CB -0.113 68.751 68.868 -0.007 0.000 0.864 100 T HN 0.301 nan 8.240 nan 0.000 0.455 101 K N 1.055 121.452 120.400 -0.004 0.000 2.209 101 K HA -0.036 4.276 4.320 -0.013 0.000 0.204 101 K C 1.878 178.479 176.600 0.002 0.000 1.048 101 K CA 1.117 57.406 56.287 0.002 0.000 0.940 101 K CB -0.135 32.369 32.500 0.007 0.000 0.729 101 K HN 0.409 nan 8.250 nan 0.000 0.451 102 V N -1.901 118.010 119.914 -0.004 0.000 3.271 102 V HA 0.186 4.299 4.120 -0.013 0.000 0.327 102 V C -0.434 175.655 176.094 -0.009 0.000 1.389 102 V CA -0.616 61.681 62.300 -0.007 0.000 1.156 102 V CB -0.622 31.191 31.823 -0.016 0.000 1.103 102 V HN 0.263 nan 8.190 nan 0.000 0.453 103 N N 0.495 119.190 118.700 -0.007 0.000 2.758 103 N HA -0.173 4.560 4.740 -0.013 0.000 0.248 103 N C 0.464 175.968 175.510 -0.010 0.000 1.076 103 N CA 1.078 54.124 53.050 -0.007 0.000 0.696 103 N CB -1.433 37.052 38.487 -0.003 0.000 0.979 103 N HN 1.115 nan 8.380 nan 0.000 0.550 104 A N 0.479 123.291 122.820 -0.014 0.000 2.540 104 A HA 0.344 4.656 4.320 -0.013 0.000 0.239 104 A C 1.316 178.893 177.584 -0.013 0.000 1.061 104 A CA 0.738 52.765 52.037 -0.017 0.000 0.758 104 A CB 0.211 19.198 19.000 -0.021 0.000 0.991 104 A HN 0.462 nan 8.150 nan 0.000 0.502 105 T N 0.182 114.728 114.554 -0.012 0.000 2.816 105 T HA 0.272 4.615 4.350 -0.013 0.000 0.282 105 T C 0.877 175.570 174.700 -0.011 0.000 0.993 105 T CA -0.140 61.955 62.100 -0.010 0.000 0.994 105 T CB 0.672 69.535 68.868 -0.009 0.000 1.025 105 T HN 0.609 nan 8.240 nan 0.000 0.529 106 E N 1.097 121.291 120.200 -0.009 0.000 2.058 106 E HA -0.062 4.280 4.350 -0.013 0.000 0.194 106 E C -0.448 176.146 176.600 -0.010 0.000 0.997 106 E CA 1.511 57.905 56.400 -0.010 0.000 0.801 106 E CB -1.818 27.877 29.700 -0.008 0.000 0.746 106 E HN 0.598 nan 8.360 nan 0.000 0.450 107 P HA -0.110 nan 4.420 nan 0.000 0.217 107 P C 1.152 178.445 177.300 -0.012 0.000 1.150 107 P CA 1.245 64.339 63.100 -0.010 0.000 0.832 107 P CB -0.026 31.668 31.700 -0.009 0.000 0.787 108 E N -0.328 119.865 120.200 -0.013 0.000 2.051 108 E HA -0.184 4.158 4.350 -0.013 0.000 0.192 108 E C 2.175 178.764 176.600 -0.017 0.000 0.991 108 E CA 0.987 57.378 56.400 -0.016 0.000 0.799 108 E CB -0.322 29.367 29.700 -0.018 0.000 0.748 108 E HN 0.230 nan 8.360 nan 0.000 0.449 109 R N 0.236 120.725 120.500 -0.017 0.000 2.083 109 R HA -0.117 4.215 4.340 -0.013 0.000 0.237 109 R C 2.508 178.799 176.300 -0.015 0.000 1.137 109 R CA 1.728 57.817 56.100 -0.018 0.000 0.951 109 R CB -0.609 29.681 30.300 -0.017 0.000 0.851 109 R HN 0.159 nan 8.270 nan 0.000 0.434 110 T N 1.061 115.607 114.554 -0.013 0.000 2.684 110 T HA -0.192 4.150 4.350 -0.013 0.000 0.267 110 T C 1.969 176.662 174.700 -0.010 0.000 1.036 110 T CA 1.617 63.710 62.100 -0.011 0.000 1.148 110 T CB -0.292 68.569 68.868 -0.011 0.000 0.863 110 T HN 0.422 nan 8.240 nan 0.000 0.436 111 A N 1.775 124.589 122.820 -0.011 0.000 1.877 111 A HA -0.074 4.238 4.320 -0.013 0.000 0.216 111 A C 2.308 179.890 177.584 -0.002 0.000 1.186 111 A CA 1.482 53.513 52.037 -0.009 0.000 0.620 111 A CB -0.558 18.436 19.000 -0.010 0.000 0.822 111 A HN 0.309 nan 8.150 nan 0.000 0.443 112 M N -0.154 119.442 119.600 -0.006 0.000 2.159 112 M HA -0.091 4.381 4.480 -0.013 0.000 0.263 112 M C 1.842 178.139 176.300 -0.005 0.000 1.063 112 M CA 1.443 56.740 55.300 -0.005 0.000 1.110 112 M CB -1.221 31.363 32.600 -0.025 0.000 1.374 112 M HN 0.400 nan 8.290 nan 0.000 0.411 113 K N 0.216 120.611 120.400 -0.009 0.000 2.147 113 K HA -0.124 4.189 4.320 -0.013 0.000 0.205 113 K C 2.027 178.631 176.600 0.007 0.000 1.049 113 K CA 0.972 57.255 56.287 -0.006 0.000 0.936 113 K CB -0.051 32.443 32.500 -0.010 0.000 0.722 113 K HN 0.366 nan 8.250 nan 0.000 0.446 114 K N 0.743 121.148 120.400 0.007 0.000 2.057 114 K HA -0.100 4.212 4.320 -0.013 0.000 0.207 114 K C 2.068 178.688 176.600 0.033 0.000 1.049 114 K CA 1.225 57.518 56.287 0.010 0.000 0.931 114 K CB -0.145 32.352 32.500 -0.005 0.000 0.714 114 K HN 0.121 nan 8.250 nan 0.000 0.440 115 I N 1.109 121.712 120.570 0.056 0.000 2.179 115 I HA -0.317 3.845 4.170 -0.013 0.000 0.242 115 I C 2.832 179.054 176.117 0.176 0.000 1.088 115 I CA 1.314 62.692 61.300 0.130 0.000 1.357 115 I CB -0.349 37.756 38.000 0.175 0.000 1.051 115 I HN 0.272 nan 8.210 nan 0.000 0.409 116 Q N 0.972 120.833 119.800 0.102 0.000 2.096 116 Q HA -0.269 4.064 4.340 -0.013 0.000 0.204 116 Q C 1.717 177.780 176.000 0.104 0.000 0.982 116 Q CA 2.020 57.872 55.803 0.082 0.000 0.850 116 Q CB 0.019 28.750 28.738 -0.013 0.000 0.901 116 Q HN 0.434 nan 8.270 nan 0.000 0.422 117 D N -0.297 120.139 120.400 0.062 0.000 2.149 117 D HA -0.155 4.477 4.640 -0.013 0.000 0.198 117 D C 1.833 178.163 176.300 0.050 0.000 0.990 117 D CA 1.026 55.052 54.000 0.044 0.000 0.839 117 D CB -0.414 40.398 40.800 0.021 0.000 0.948 117 D HN 0.341 nan 8.370 nan 0.000 0.460 118 c N -0.046 118.584 118.600 0.050 0.000 2.435 118 c HA -0.115 4.447 4.570 -0.013 0.000 0.279 118 c C 2.459 176.526 174.090 -0.039 0.000 1.321 118 c CA 0.015 56.343 56.329 -0.003 0.000 1.752 118 c CB -1.198 41.296 42.510 -0.026 0.000 1.959 118 c HN 0.370 nan 8.230 nan 0.000 0.500 119 Y N 0.080 120.375 120.300 -0.009 0.000 2.200 119 Y HA -0.129 4.413 4.550 -0.013 0.000 0.290 119 Y C 2.517 178.406 175.900 -0.018 0.000 1.137 119 Y CA 1.428 59.512 58.100 -0.027 0.000 1.163 119 Y CB -0.370 38.044 38.460 -0.077 0.000 0.988 119 Y HN 0.088 nan 8.280 nan 0.000 0.518 120 V N -0.054 119.942 119.914 0.136 0.000 2.453 120 V HA -0.185 3.927 4.120 -0.013 0.000 0.247 120 V C 0.923 177.044 176.094 0.045 0.000 1.048 120 V CA 0.838 63.182 62.300 0.073 0.000 1.049 120 V CB -0.516 31.335 31.823 0.047 0.000 0.672 120 V HN 0.282 nan 8.190 nan 0.000 0.457 121 E N 1.200 121.420 120.200 0.033 0.000 2.465 121 E HA -0.147 4.195 4.350 -0.013 0.000 0.260 121 E C 0.659 177.267 176.600 0.014 0.000 0.980 121 E CA 0.203 56.613 56.400 0.016 0.000 0.927 121 E CB -0.045 29.658 29.700 0.005 0.000 0.934 121 E HN 0.391 nan 8.360 nan 0.000 0.459 122 N N 3.056 121.763 118.700 0.012 0.000 2.714 122 N HA -0.216 4.517 4.740 -0.013 0.000 0.250 122 N C 0.386 175.905 175.510 0.016 0.000 1.117 122 N CA 1.586 54.643 53.050 0.011 0.000 0.719 122 N CB -1.409 37.083 38.487 0.007 0.000 1.081 122 N HN 0.895 nan 8.380 nan 0.000 0.557 123 G N -0.535 108.278 108.800 0.022 0.000 2.160 123 G HA2 -0.353 3.599 3.960 -0.013 0.000 0.251 123 G HA3 -0.353 3.599 3.960 -0.013 0.000 0.251 123 G C 0.972 175.893 174.900 0.036 0.000 1.008 123 G CA 0.599 45.715 45.100 0.027 0.000 0.724 123 G HN 0.609 nan 8.290 nan 0.000 0.514 124 L N 0.397 121.643 121.223 0.038 0.000 2.127 124 L HA -0.048 4.285 4.340 -0.013 0.000 0.211 124 L C 2.928 179.851 176.870 0.088 0.000 1.089 124 L CA 2.351 57.218 54.840 0.046 0.000 0.757 124 L CB -0.248 41.818 42.059 0.011 0.000 0.899 124 L HN 0.608 nan 8.230 nan 0.000 0.434 125 I N -3.240 117.393 120.570 0.105 0.000 2.423 125 I HA -0.227 3.935 4.170 -0.013 0.000 0.254 125 I C 2.207 178.369 176.117 0.075 0.000 1.151 125 I CA 1.456 62.824 61.300 0.113 0.000 1.421 125 I CB -0.705 37.340 38.000 0.075 0.000 1.079 125 I HN 0.078 nan 8.210 nan 0.000 0.431 126 S N 0.472 116.206 115.700 0.057 0.000 2.461 126 S HA 0.052 4.514 4.470 -0.013 0.000 0.228 126 S C 2.039 176.668 174.600 0.048 0.000 1.005 126 S CA 0.738 58.964 58.200 0.044 0.000 0.942 126 S CB -0.131 63.089 63.200 0.033 0.000 0.776 126 S HN 0.495 nan 8.310 nan 0.000 0.514 127 R N 0.902 121.436 120.500 0.057 0.000 2.087 127 R HA 0.112 4.445 4.340 -0.013 0.000 0.216 127 R C 0.686 177.030 176.300 0.074 0.000 1.114 127 R CA 0.387 56.521 56.100 0.057 0.000 1.002 127 R CB -0.391 29.939 30.300 0.049 0.000 0.903 127 R HN 0.362 nan 8.270 nan 0.000 0.445 128 V N 1.230 121.204 119.914 0.101 0.000 2.720 128 V HA 0.002 4.114 4.120 -0.013 0.000 0.307 128 V C 0.403 176.570 176.094 0.121 0.000 1.071 128 V CA 0.316 62.694 62.300 0.131 0.000 1.199 128 V CB 0.164 32.118 31.823 0.218 0.000 0.900 128 V HN 0.157 nan 8.190 nan 0.000 0.494 129 L N 5.267 126.563 121.223 0.122 0.000 2.480 129 L HA 0.262 4.595 4.340 -0.013 0.000 0.243 129 L C 0.696 177.665 176.870 0.166 0.000 1.315 129 L CA -0.322 54.589 54.840 0.118 0.000 1.231 129 L CB -0.691 41.426 42.059 0.096 0.000 1.444 129 L HN 0.876 nan 8.230 nan 0.000 0.409 130 D N 0.655 121.171 120.400 0.192 0.000 2.417 130 D HA 0.166 4.799 4.640 -0.013 0.000 0.250 130 D C 1.014 177.568 176.300 0.423 0.000 1.166 130 D CA 0.665 54.841 54.000 0.294 0.000 0.881 130 D CB 1.913 42.856 40.800 0.239 0.000 1.164 130 D HN 0.479 nan 8.370 nan 0.000 0.467 131 G N 2.316 111.450 108.800 0.557 0.000 2.391 131 G HA2 -0.281 3.671 3.960 -0.013 0.000 0.204 131 G HA3 -0.281 3.671 3.960 -0.013 0.000 0.204 131 G C 0.880 175.940 174.900 0.267 0.000 1.012 131 G CA 0.156 45.563 45.100 0.512 0.000 0.651 131 G HN 0.521 nan 8.290 nan 0.000 0.494 132 L N 0.924 122.263 121.223 0.193 0.000 1.976 132 L HA -0.036 4.296 4.340 -0.013 0.000 0.209 132 L C 2.991 179.921 176.870 0.099 0.000 1.071 132 L CA 2.488 57.400 54.840 0.121 0.000 0.746 132 L CB -0.495 41.625 42.059 0.102 0.000 0.890 132 L HN 0.257 nan 8.230 nan 0.000 0.432 133 V N -0.476 119.501 119.914 0.104 0.000 2.295 133 V HA -0.338 3.774 4.120 -0.013 0.000 0.246 133 V C 2.398 178.479 176.094 -0.022 0.000 1.049 133 V CA 1.958 64.285 62.300 0.046 0.000 1.024 133 V CB -0.462 31.397 31.823 0.060 0.000 0.648 133 V HN 0.465 nan 8.190 nan 0.000 0.447 134 M N 0.125 119.740 119.600 0.025 0.000 2.159 134 M HA -0.138 4.334 4.480 -0.013 0.000 0.263 134 M C 2.111 178.427 176.300 0.027 0.000 1.063 134 M CA 2.024 57.303 55.300 -0.036 0.000 1.110 134 M CB -0.982 31.563 32.600 -0.091 0.000 1.374 134 M HN 0.327 nan 8.290 nan 0.000 0.411 135 T N -0.082 114.522 114.554 0.084 0.000 2.746 135 T HA -0.119 4.223 4.350 -0.013 0.000 0.267 135 T C 1.630 176.324 174.700 -0.010 0.000 1.039 135 T CA 2.044 64.163 62.100 0.032 0.000 1.142 135 T CB -0.430 68.461 68.868 0.037 0.000 0.866 135 T HN 0.476 nan 8.240 nan 0.000 0.444 136 T N 2.157 116.706 114.554 -0.009 0.000 2.746 136 T HA 0.021 4.364 4.350 -0.013 0.000 0.267 136 T C 1.959 176.614 174.700 -0.075 0.000 1.039 136 T CA 0.972 63.069 62.100 -0.005 0.000 1.142 136 T CB -0.352 68.543 68.868 0.045 0.000 0.866 136 T HN 0.348 nan 8.240 nan 0.000 0.444 137 I N 1.035 121.448 120.570 -0.263 0.000 2.202 137 I HA -0.130 4.033 4.170 -0.013 0.000 0.242 137 I C 2.630 178.649 176.117 -0.163 0.000 1.091 137 I CA 0.988 62.019 61.300 -0.449 0.000 1.368 137 I CB -0.427 37.161 38.000 -0.687 0.000 1.058 137 I HN 0.155 nan 8.210 nan 0.000 0.410 138 S N 0.438 116.081 115.700 -0.096 0.000 2.447 138 S HA -0.103 4.359 4.470 -0.013 0.000 0.233 138 S C 1.819 176.397 174.600 -0.036 0.000 1.006 138 S CA 1.499 59.678 58.200 -0.036 0.000 0.957 138 S CB -0.210 62.977 63.200 -0.021 0.000 0.773 138 S HN 0.602 nan 8.310 nan 0.000 0.507 139 S N 0.981 116.662 115.700 -0.033 0.000 2.568 139 S HA 0.214 4.676 4.470 -0.013 0.000 0.232 139 S C 0.601 175.203 174.600 0.004 0.000 0.975 139 S CA -0.422 57.767 58.200 -0.019 0.000 0.949 139 S CB -0.122 63.066 63.200 -0.021 0.000 0.829 139 S HN 0.377 nan 8.310 nan 0.000 0.479 140 S N 1.251 116.961 115.700 0.017 0.000 2.603 140 S HA 0.384 4.846 4.470 -0.013 0.000 0.268 140 S C 0.904 175.527 174.600 0.038 0.000 1.317 140 S CA -0.753 57.478 58.200 0.053 0.000 1.012 140 S CB 0.943 64.216 63.200 0.122 0.000 0.926 140 S HN 0.316 nan 8.310 nan 0.000 0.539 141 K N 0.601 121.025 120.400 0.039 0.000 2.113 141 K HA -0.164 4.149 4.320 -0.013 0.000 0.208 141 K C 1.265 177.880 176.600 0.025 0.000 1.047 141 K CA 1.876 58.178 56.287 0.025 0.000 0.928 141 K CB -0.350 32.163 32.500 0.021 0.000 0.716 141 K HN 0.620 nan 8.250 nan 0.000 0.446 142 D N 0.175 120.599 120.400 0.040 0.000 2.221 142 D HA -0.139 4.494 4.640 -0.013 0.000 0.204 142 D C 1.375 177.688 176.300 0.020 0.000 0.982 142 D CA 0.924 54.945 54.000 0.035 0.000 0.857 142 D CB -0.126 40.713 40.800 0.064 0.000 0.934 142 D HN 0.249 nan 8.370 nan 0.000 0.475 143 c N 0.343 118.953 118.600 0.018 0.000 2.697 143 c HA 0.254 4.817 4.570 -0.013 0.000 0.267 143 c C 1.255 175.344 174.090 -0.001 0.000 1.278 143 c CA -0.540 55.789 56.329 0.001 0.000 1.708 143 c CB -1.190 41.317 42.510 -0.005 0.000 1.860 143 c HN 0.226 nan 8.230 nan 0.000 0.589 144 M N 0.000 119.601 119.600 0.002 0.000 2.572 144 M HA 0.000 4.472 4.480 -0.013 0.000 0.227 144 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 144 M CB 0.000 32.601 32.600 0.002 0.000 1.302 144 M HN 0.000 nan 8.290 nan 0.000 0.411