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 3ohc_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 L N 2.835 124.044 121.223 -0.022 0.000 3.147 2 L HA -0.231 4.109 4.340 -0.000 0.000 0.550 2 L C 1.344 178.200 176.870 -0.023 0.000 1.001 2 L CA 0.811 55.635 54.840 -0.027 0.000 1.283 2 L CB -0.933 41.104 42.059 -0.036 0.000 1.248 2 L HN 0.737 nan 8.230 nan 0.000 0.613 3 T N -1.552 112.989 114.554 -0.021 0.000 2.732 3 T HA -0.093 4.257 4.350 -0.000 0.000 0.261 3 T C 0.570 175.259 174.700 -0.018 0.000 1.040 3 T CA 1.215 63.304 62.100 -0.018 0.000 1.145 3 T CB 0.105 68.963 68.868 -0.017 0.000 0.866 3 T HN 0.627 nan 8.240 nan 0.000 0.427 4 D N 2.062 122.451 120.400 -0.018 0.000 2.440 4 D HA 0.415 5.055 4.640 -0.000 0.000 0.252 4 D C -2.163 174.128 176.300 -0.014 0.000 1.180 4 D CA -2.585 51.408 54.000 -0.011 0.000 0.894 4 D CB 1.925 42.720 40.800 -0.008 0.000 1.111 4 D HN -0.077 nan 8.370 nan 0.000 0.544 5 P HA -0.102 nan 4.420 nan 0.000 0.215 5 P C 1.305 178.589 177.300 -0.027 0.000 1.153 5 P CA 0.573 63.657 63.100 -0.027 0.000 0.853 5 P CB 0.293 31.980 31.700 -0.021 0.000 0.788 6 I N 0.474 121.050 120.570 0.010 0.000 2.099 6 I HA -0.252 3.918 4.170 -0.000 0.000 0.239 6 I C 2.453 178.547 176.117 -0.039 0.000 1.066 6 I CA 1.958 63.257 61.300 -0.002 0.000 1.324 6 I CB -1.680 36.366 38.000 0.077 0.000 1.037 6 I HN -0.124 nan 8.210 nan 0.000 0.401 7 A N -0.294 122.509 122.820 -0.027 0.000 2.024 7 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 7 A C 1.987 179.536 177.584 -0.059 0.000 1.164 7 A CA 2.250 54.259 52.037 -0.046 0.000 0.643 7 A CB -1.008 17.971 19.000 -0.036 0.000 0.806 7 A HN 0.548 nan 8.150 nan 0.000 0.451 8 D N -0.837 119.531 120.400 -0.054 0.000 2.075 8 D HA -0.217 4.423 4.640 -0.000 0.000 0.196 8 D C 1.981 178.235 176.300 -0.076 0.000 0.985 8 D CA 1.823 55.786 54.000 -0.061 0.000 0.834 8 D CB -0.285 40.479 40.800 -0.060 0.000 0.987 8 D HN 0.379 nan 8.370 nan 0.000 0.452 9 M N 0.124 119.673 119.600 -0.085 0.000 2.308 9 M HA -0.267 4.212 4.480 -0.000 0.000 0.257 9 M C 2.068 178.305 176.300 -0.104 0.000 1.070 9 M CA 1.905 57.145 55.300 -0.100 0.000 1.080 9 M CB -0.418 32.113 32.600 -0.116 0.000 1.274 9 M HN 0.195 nan 8.290 nan 0.000 0.434 10 L N -0.671 120.484 121.223 -0.113 0.000 2.034 10 L HA -0.292 4.048 4.340 -0.000 0.000 0.217 10 L C 2.379 179.173 176.870 -0.126 0.000 1.077 10 L CA 2.397 57.157 54.840 -0.133 0.000 0.769 10 L CB -1.958 40.017 42.059 -0.139 0.000 0.890 10 L HN 0.496 nan 8.230 nan 0.000 0.435 11 T N -0.964 113.527 114.554 -0.105 0.000 2.777 11 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 11 T C 2.039 176.690 174.700 -0.081 0.000 1.040 11 T CA 0.734 62.777 62.100 -0.094 0.000 1.141 11 T CB -0.141 68.681 68.868 -0.076 0.000 0.868 11 T HN 0.253 nan 8.240 nan 0.000 0.444 12 R N 0.641 121.097 120.500 -0.074 0.000 2.112 12 R HA -0.091 4.249 4.340 -0.000 0.000 0.242 12 R C 2.401 178.665 176.300 -0.061 0.000 1.137 12 R CA 1.416 57.480 56.100 -0.059 0.000 0.944 12 R CB -0.933 29.332 30.300 -0.058 0.000 0.857 12 R HN 0.435 nan 8.270 nan 0.000 0.435 13 I N 0.150 120.673 120.570 -0.078 0.000 2.090 13 I HA -0.304 3.866 4.170 -0.000 0.000 0.236 13 I C 2.878 178.944 176.117 -0.085 0.000 1.064 13 I CA 1.254 62.505 61.300 -0.081 0.000 1.324 13 I CB -0.427 37.509 38.000 -0.108 0.000 1.044 13 I HN 0.171 nan 8.210 nan 0.000 0.399 14 R N 0.917 121.350 120.500 -0.112 0.000 2.140 14 R HA -0.245 4.095 4.340 -0.000 0.000 0.250 14 R C 2.053 178.297 176.300 -0.094 0.000 1.150 14 R CA 2.093 58.120 56.100 -0.121 0.000 0.966 14 R CB -0.274 29.942 30.300 -0.140 0.000 0.869 14 R HN 0.445 nan 8.270 nan 0.000 0.445 15 N N -0.075 118.579 118.700 -0.077 0.000 2.250 15 N HA -0.078 4.662 4.740 -0.000 0.000 0.181 15 N C 1.564 177.039 175.510 -0.059 0.000 1.017 15 N CA 1.121 54.131 53.050 -0.066 0.000 0.866 15 N CB -0.279 38.177 38.487 -0.052 0.000 0.985 15 N HN 0.274 nan 8.380 nan 0.000 0.429 16 A N 1.343 124.140 122.820 -0.039 0.000 1.837 16 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 16 A C 2.438 180.026 177.584 0.007 0.000 1.210 16 A CA 3.119 55.153 52.037 -0.005 0.000 0.632 16 A CB -1.618 17.390 19.000 0.014 0.000 0.843 16 A HN 0.487 nan 8.150 nan 0.000 0.448 17 T N -2.093 112.489 114.554 0.047 0.000 2.680 17 T HA -0.308 4.042 4.350 -0.000 0.000 0.268 17 T C 1.850 176.418 174.700 -0.220 0.000 1.033 17 T CA 1.878 64.064 62.100 0.144 0.000 1.152 17 T CB -0.483 68.449 68.868 0.107 0.000 0.859 17 T HN 0.315 nan 8.240 nan 0.000 0.452 18 R N 1.227 121.597 120.500 -0.217 0.000 2.204 18 R HA -0.053 4.287 4.340 -0.000 0.000 0.253 18 R C 2.332 178.336 176.300 -0.494 0.000 1.172 18 R CA 1.419 57.335 56.100 -0.306 0.000 0.994 18 R CB -0.956 29.246 30.300 -0.163 0.000 0.874 18 R HN 0.721 nan 8.270 nan 0.000 0.462 19 V N -4.938 114.724 119.914 -0.421 0.000 3.253 19 V HA 0.268 4.387 4.120 -0.000 0.000 0.320 19 V C -0.769 175.188 176.094 -0.228 0.000 1.442 19 V CA -0.755 61.352 62.300 -0.322 0.000 1.097 19 V CB -0.620 31.141 31.823 -0.102 0.000 1.008 19 V HN 0.364 nan 8.190 nan 0.000 0.463 20 Y N -0.948 119.242 120.300 -0.183 0.000 3.059 20 Y HA -0.173 4.377 4.550 -0.000 0.000 0.171 20 Y C 0.600 176.389 175.900 -0.186 0.000 1.717 20 Y CA 1.007 58.759 58.100 -0.580 0.000 1.069 20 Y CB -2.064 35.910 38.460 -0.811 0.000 1.470 20 Y HN 0.580 nan 8.280 nan 0.000 0.414 21 K N 0.507 121.020 120.400 0.188 0.000 2.087 21 K HA 0.329 4.649 4.320 -0.000 0.000 0.255 21 K C 1.238 177.998 176.600 0.266 0.000 0.988 21 K CA -0.144 56.245 56.287 0.169 0.000 0.915 21 K CB 1.135 33.694 32.500 0.098 0.000 1.043 21 K HN 0.351 nan 8.250 nan 0.000 0.457 22 E N 0.679 120.993 120.200 0.190 0.000 2.001 22 E HA -0.127 4.222 4.350 -0.000 0.000 0.195 22 E C -0.196 176.515 176.600 0.184 0.000 1.002 22 E CA 1.604 58.134 56.400 0.217 0.000 0.819 22 E CB 0.142 29.948 29.700 0.176 0.000 0.769 22 E HN 0.590 nan 8.360 nan 0.000 0.454 23 S N -2.072 113.665 115.700 0.061 0.000 2.697 23 S HA 0.697 5.167 4.470 -0.000 0.000 0.289 23 S C -0.840 173.710 174.600 -0.083 0.000 1.149 23 S CA -0.833 57.293 58.200 -0.122 0.000 0.850 23 S CB 2.234 65.138 63.200 -0.493 0.000 1.151 23 S HN 0.045 nan 8.310 nan 0.000 0.491 24 T N 1.435 115.918 114.554 -0.117 0.000 3.105 24 T HA 0.440 4.790 4.350 -0.000 0.000 0.321 24 T C -2.236 172.442 174.700 -0.038 0.000 1.135 24 T CA -0.640 61.430 62.100 -0.051 0.000 1.053 24 T CB 1.410 70.264 68.868 -0.023 0.000 1.133 24 T HN 0.640 nan 8.240 nan 0.000 0.463 25 D N 2.415 122.835 120.400 0.035 0.000 2.428 25 D HA 0.374 5.013 4.640 -0.000 0.000 0.221 25 D C 0.241 176.670 176.300 0.215 0.000 1.123 25 D CA -0.265 53.822 54.000 0.146 0.000 0.869 25 D CB 0.961 41.882 40.800 0.202 0.000 1.032 25 D HN 0.374 nan 8.370 nan 0.000 0.506 26 V N 1.797 121.729 119.914 0.029 0.000 2.465 26 V HA 0.506 4.626 4.120 -0.000 0.000 0.279 26 V C -2.539 173.380 176.094 -0.292 0.000 1.045 26 V CA -2.264 59.962 62.300 -0.124 0.000 0.938 26 V CB 1.318 33.068 31.823 -0.122 0.000 0.986 26 V HN 0.234 nan 8.190 nan 0.000 0.467 27 P HA 0.100 nan 4.420 nan 0.000 0.264 27 P C -0.085 177.031 177.300 -0.306 0.000 1.173 27 P CA 0.743 63.368 63.100 -0.791 0.000 0.761 27 P CB 0.246 31.540 31.700 -0.677 0.000 0.794 28 A N 2.723 125.442 122.820 -0.168 0.000 2.366 28 A HA 0.538 4.858 4.320 -0.000 0.000 0.249 28 A C 0.310 177.852 177.584 -0.071 0.000 1.084 28 A CA 0.426 52.416 52.037 -0.077 0.000 0.794 28 A CB 0.041 19.039 19.000 -0.003 0.000 1.034 28 A HN 0.506 nan 8.150 nan 0.000 0.491 29 S N -0.308 115.357 115.700 -0.059 0.000 2.602 29 S HA 0.233 4.703 4.470 -0.000 0.000 0.301 29 S C 0.545 175.136 174.600 -0.016 0.000 1.091 29 S CA -0.253 57.933 58.200 -0.023 0.000 0.895 29 S CB 0.763 63.958 63.200 -0.009 0.000 1.090 29 S HN 0.899 nan 8.310 nan 0.000 0.449 30 R N 2.099 122.613 120.500 0.024 0.000 2.117 30 R HA -0.127 4.213 4.340 -0.000 0.000 0.243 30 R C 1.659 177.998 176.300 0.066 0.000 1.143 30 R CA 2.306 58.428 56.100 0.037 0.000 0.968 30 R CB -0.403 29.931 30.300 0.057 0.000 0.863 30 R HN 0.688 nan 8.270 nan 0.000 0.444 31 F N 1.250 121.167 119.950 -0.056 0.000 2.206 31 F HA -0.019 4.508 4.527 -0.000 0.000 0.298 31 F C 1.778 177.530 175.800 -0.080 0.000 1.090 31 F CA 1.283 59.250 58.000 -0.054 0.000 1.323 31 F CB 0.031 39.006 39.000 -0.042 0.000 1.028 31 F HN -0.112 nan 8.300 nan 0.000 0.492 32 K N 0.294 120.596 120.400 -0.164 0.000 2.025 32 K HA -0.160 4.159 4.320 -0.000 0.000 0.207 32 K C 2.006 178.397 176.600 -0.348 0.000 1.049 32 K CA 1.759 57.876 56.287 -0.285 0.000 0.933 32 K CB -0.301 32.091 32.500 -0.180 0.000 0.714 32 K HN 0.322 nan 8.250 nan 0.000 0.438 33 E N 0.890 120.898 120.200 -0.321 0.000 2.035 33 E HA -0.241 4.109 4.350 -0.000 0.000 0.204 33 E C 2.003 178.395 176.600 -0.346 0.000 1.025 33 E CA 1.226 57.346 56.400 -0.467 0.000 0.835 33 E CB -0.094 29.428 29.700 -0.297 0.000 0.764 33 E HN 0.226 nan 8.360 nan 0.000 0.457 34 E N 0.557 120.634 120.200 -0.206 0.000 2.136 34 E HA -0.240 4.110 4.350 -0.000 0.000 0.208 34 E C 2.170 178.647 176.600 -0.206 0.000 1.035 34 E CA 1.180 57.493 56.400 -0.144 0.000 0.838 34 E CB -0.435 29.210 29.700 -0.091 0.000 0.748 34 E HN 0.383 nan 8.360 nan 0.000 0.459 35 I N 0.565 120.919 120.570 -0.360 0.000 2.133 35 I HA -0.278 3.892 4.170 -0.000 0.000 0.238 35 I C 2.629 178.629 176.117 -0.195 0.000 1.074 35 I CA 0.790 61.897 61.300 -0.322 0.000 1.342 35 I CB -0.417 37.316 38.000 -0.445 0.000 1.053 35 I HN 0.059 nan 8.210 nan 0.000 0.404 36 L N 0.510 121.587 121.223 -0.244 0.000 2.034 36 L HA -0.319 4.021 4.340 -0.000 0.000 0.217 36 L C 2.832 179.716 176.870 0.024 0.000 1.077 36 L CA 1.629 56.367 54.840 -0.169 0.000 0.769 36 L CB -0.750 41.058 42.059 -0.417 0.000 0.890 36 L HN 0.321 nan 8.230 nan 0.000 0.435 37 R N 0.827 121.353 120.500 0.043 0.000 2.119 37 R HA -0.219 4.121 4.340 -0.000 0.000 0.246 37 R C 2.117 178.498 176.300 0.135 0.000 1.146 37 R CA 1.902 58.137 56.100 0.224 0.000 0.962 37 R CB -0.340 30.058 30.300 0.163 0.000 0.863 37 R HN 0.400 nan 8.270 nan 0.000 0.442 38 I N 0.916 121.528 120.570 0.071 0.000 2.928 38 I HA -0.177 3.993 4.170 -0.000 0.000 0.266 38 I C 1.537 177.736 176.117 0.136 0.000 1.234 38 I CA 0.107 61.455 61.300 0.081 0.000 1.483 38 I CB -0.016 38.011 38.000 0.046 0.000 1.097 38 I HN 0.193 nan 8.210 nan 0.000 0.455 39 L N 0.507 121.813 121.223 0.138 0.000 2.240 39 L HA 0.012 4.352 4.340 -0.000 0.000 0.211 39 L C 2.605 179.604 176.870 0.215 0.000 1.106 39 L CA 1.542 56.521 54.840 0.232 0.000 0.793 39 L CB -1.446 40.695 42.059 0.137 0.000 0.927 39 L HN 0.216 nan 8.230 nan 0.000 0.446 40 A N -0.430 122.486 122.820 0.159 0.000 1.887 40 A HA -0.085 4.234 4.320 -0.000 0.000 0.210 40 A C 2.391 180.013 177.584 0.063 0.000 1.221 40 A CA 0.411 52.514 52.037 0.109 0.000 0.635 40 A CB -0.406 18.666 19.000 0.120 0.000 0.881 40 A HN 0.214 nan 8.150 nan 0.000 0.456 41 R N -0.115 120.430 120.500 0.075 0.000 2.211 41 R HA -0.137 4.203 4.340 -0.000 0.000 0.240 41 R C 0.607 176.927 176.300 0.033 0.000 1.144 41 R CA 1.656 57.785 56.100 0.048 0.000 0.992 41 R CB -0.041 30.294 30.300 0.058 0.000 0.869 41 R HN 0.456 nan 8.270 nan 0.000 0.462 42 E N -1.074 119.155 120.200 0.048 0.000 2.511 42 E HA 0.099 4.449 4.350 -0.000 0.000 0.209 42 E C 0.297 176.818 176.600 -0.131 0.000 0.986 42 E CA 0.627 57.031 56.400 0.007 0.000 0.974 42 E CB 1.055 30.820 29.700 0.109 0.000 1.030 42 E HN 0.492 nan 8.360 nan 0.000 0.490 43 G N 1.683 110.431 108.800 -0.086 0.000 2.470 43 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.286 43 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.286 43 G C 0.085 174.790 174.900 -0.325 0.000 1.115 43 G CA -0.006 44.998 45.100 -0.160 0.000 1.122 43 G HN 0.212 nan 8.290 nan 0.000 0.522 44 F N -0.389 119.558 119.950 -0.005 0.000 2.706 44 F HA 0.416 4.943 4.527 -0.000 0.000 0.308 44 F C 1.521 177.284 175.800 -0.062 0.000 1.095 44 F CA 0.396 58.375 58.000 -0.035 0.000 1.244 44 F CB 0.389 39.369 39.000 -0.033 0.000 1.063 44 F HN 0.467 nan 8.300 nan 0.000 0.582 45 I N -3.868 116.766 120.570 0.107 0.000 3.191 45 I HA 0.382 4.552 4.170 -0.000 0.000 0.313 45 I C 0.563 176.709 176.117 0.049 0.000 1.193 45 I CA -1.092 60.248 61.300 0.067 0.000 0.968 45 I CB 1.949 40.015 38.000 0.110 0.000 1.262 45 I HN -0.315 nan 8.210 nan 0.000 0.456 46 K N 1.410 121.847 120.400 0.062 0.000 2.097 46 K HA 0.341 4.661 4.320 -0.000 0.000 0.205 46 K C 0.783 177.412 176.600 0.049 0.000 1.050 46 K CA 1.008 57.314 56.287 0.033 0.000 0.938 46 K CB -0.121 32.386 32.500 0.011 0.000 0.718 46 K HN 0.972 nan 8.250 nan 0.000 0.442 47 G N -0.137 108.748 108.800 0.141 0.000 2.325 47 G HA2 0.059 4.019 3.960 -0.000 0.000 0.285 47 G HA3 0.059 4.019 3.960 -0.000 0.000 0.285 47 G C -1.955 173.115 174.900 0.284 0.000 1.303 47 G CA -0.645 44.536 45.100 0.135 0.000 0.970 47 G HN 0.193 nan 8.290 nan 0.000 0.490 48 Y N -0.656 119.741 120.300 0.162 0.000 2.581 48 Y HA 0.886 5.436 4.550 -0.000 0.000 0.345 48 Y C -0.423 175.563 175.900 0.144 0.000 1.036 48 Y CA -0.682 57.495 58.100 0.128 0.000 1.042 48 Y CB 1.769 40.252 38.460 0.038 0.000 1.289 48 Y HN 1.067 nan 8.280 nan 0.000 0.471 49 E N 0.714 121.094 120.200 0.300 0.000 2.390 49 E HA 0.552 4.901 4.350 -0.000 0.000 0.277 49 E C -1.522 175.216 176.600 0.229 0.000 0.939 49 E CA -1.396 55.131 56.400 0.212 0.000 0.769 49 E CB 1.902 31.698 29.700 0.160 0.000 1.251 49 E HN 0.723 nan 8.360 nan 0.000 0.450 50 R N 0.686 121.300 120.500 0.188 0.000 2.643 50 R HA 0.429 4.769 4.340 -0.000 0.000 0.270 50 R C 0.415 176.779 176.300 0.106 0.000 1.061 50 R CA -0.000 56.184 56.100 0.141 0.000 1.107 50 R CB 0.789 31.159 30.300 0.117 0.000 0.999 50 R HN 0.554 nan 8.270 nan 0.000 0.460 51 V N -2.682 117.289 119.914 0.095 0.000 3.554 51 V HA 0.610 4.730 4.120 -0.000 0.000 0.309 51 V C -1.073 175.056 176.094 0.058 0.000 1.435 51 V CA -0.751 61.589 62.300 0.067 0.000 0.978 51 V CB 2.362 34.215 31.823 0.050 0.000 1.144 51 V HN 0.707 nan 8.190 nan 0.000 0.479 52 D N -1.071 119.341 120.400 0.021 0.000 2.747 52 D HA 0.476 5.116 4.640 -0.000 0.000 0.218 52 D C -1.655 174.604 176.300 -0.068 0.000 1.230 52 D CA -0.091 53.910 54.000 0.003 0.000 0.774 52 D CB 2.795 43.604 40.800 0.014 0.000 1.667 52 D HN 0.534 nan 8.370 nan 0.000 0.499 53 V N 2.095 121.941 119.914 -0.113 0.000 2.562 53 V HA 0.258 4.378 4.120 -0.000 0.000 0.274 53 V C -0.452 175.587 176.094 -0.092 0.000 1.075 53 V CA -0.416 61.786 62.300 -0.164 0.000 1.204 53 V CB 0.195 31.803 31.823 -0.359 0.000 1.478 53 V HN 0.654 nan 8.190 nan 0.000 0.622 54 D N 1.655 122.030 120.400 -0.043 0.000 2.856 54 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 54 D C 1.169 177.471 176.300 0.003 0.000 1.000 54 D CA 0.815 54.804 54.000 -0.018 0.000 0.862 54 D CB -1.069 39.719 40.800 -0.020 0.000 0.919 54 D HN 0.938 nan 8.370 nan 0.000 0.426 55 G N 0.676 109.482 108.800 0.010 0.000 2.189 55 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.267 55 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.267 55 G C 0.242 175.168 174.900 0.042 0.000 0.975 55 G CA 1.047 46.161 45.100 0.023 0.000 0.644 55 G HN 0.434 nan 8.290 nan 0.000 0.537 56 K N 1.596 122.027 120.400 0.051 0.000 2.316 56 K HA 0.451 4.770 4.320 -0.000 0.000 0.267 56 K C -2.675 174.029 176.600 0.173 0.000 1.025 56 K CA -1.882 54.472 56.287 0.113 0.000 0.896 56 K CB 2.455 35.037 32.500 0.136 0.000 1.124 56 K HN 0.057 nan 8.250 nan 0.000 0.451 57 P HA 0.063 nan 4.420 nan 0.000 0.280 57 P C -0.985 176.493 177.300 0.296 0.000 1.386 57 P CA -0.129 63.084 63.100 0.188 0.000 0.899 57 P CB 0.296 32.056 31.700 0.100 0.000 1.098 58 Y N 2.671 122.968 120.300 -0.004 0.000 2.707 58 Y HA 0.489 5.039 4.550 -0.000 0.000 0.409 58 Y C 1.024 176.917 175.900 -0.012 0.000 1.343 58 Y CA -1.094 56.997 58.100 -0.015 0.000 1.663 58 Y CB 0.350 38.797 38.460 -0.022 0.000 1.678 58 Y HN 0.117 nan 8.280 nan 0.000 0.687 59 L N 1.696 123.013 121.223 0.157 0.000 2.541 59 L HA 0.361 4.701 4.340 -0.000 0.000 0.266 59 L C -0.808 176.086 176.870 0.040 0.000 0.966 59 L CA -0.815 54.073 54.840 0.080 0.000 0.871 59 L CB 1.534 43.591 42.059 -0.003 0.000 1.232 59 L HN 0.350 nan 8.230 nan 0.000 0.408 60 R N 2.580 123.085 120.500 0.008 0.000 2.399 60 R HA 0.258 4.598 4.340 -0.000 0.000 0.324 60 R C -0.669 175.461 176.300 -0.284 0.000 1.030 60 R CA -0.171 55.816 56.100 -0.189 0.000 0.984 60 R CB 0.959 31.119 30.300 -0.234 0.000 0.961 60 R HN 0.252 nan 8.270 nan 0.000 0.433 61 V N 6.310 126.041 119.914 -0.305 0.000 2.326 61 V HA 0.214 4.334 4.120 -0.000 0.000 0.281 61 V C -0.655 175.309 176.094 -0.217 0.000 1.015 61 V CA -0.855 61.352 62.300 -0.156 0.000 0.823 61 V CB 0.767 32.569 31.823 -0.034 0.000 1.009 61 V HN 0.531 nan 8.190 nan 0.000 0.436 62 Y N 4.845 125.177 120.300 0.053 0.000 2.365 62 Y HA 0.371 4.921 4.550 -0.000 0.000 0.340 62 Y C 0.722 176.615 175.900 -0.012 0.000 1.016 62 Y CA -0.775 57.343 58.100 0.030 0.000 1.196 62 Y CB 0.451 38.926 38.460 0.025 0.000 1.167 62 Y HN 0.347 nan 8.280 nan 0.000 0.509 63 L N 2.758 124.022 121.223 0.069 0.000 2.440 63 L HA 0.213 4.553 4.340 -0.000 0.000 0.184 63 L C 0.162 176.897 176.870 -0.225 0.000 1.111 63 L CA -0.042 54.707 54.840 -0.151 0.000 0.910 63 L CB -0.066 41.805 42.059 -0.313 0.000 1.455 63 L HN 0.679 nan 8.230 nan 0.000 0.523 64 K N -0.415 119.646 120.400 -0.564 0.000 2.589 64 K HA 0.288 4.608 4.320 -0.000 0.000 0.298 64 K C -1.835 174.501 176.600 -0.440 0.000 1.136 64 K CA -0.317 55.764 56.287 -0.343 0.000 1.020 64 K CB 0.687 33.107 32.500 -0.135 0.000 1.345 64 K HN 0.316 nan 8.250 nan 0.000 0.478 65 Y N 0.435 120.778 120.300 0.073 0.000 2.654 65 Y HA 0.655 5.205 4.550 -0.000 0.000 0.327 65 Y C 1.250 177.169 175.900 0.032 0.000 1.122 65 Y CA -0.434 57.711 58.100 0.074 0.000 1.227 65 Y CB 0.970 39.507 38.460 0.129 0.000 1.370 65 Y HN 0.549 nan 8.280 nan 0.000 0.528 66 G N 0.030 108.953 108.800 0.206 0.000 2.510 66 G HA2 0.478 4.438 3.960 -0.000 0.000 0.280 66 G HA3 0.478 4.438 3.960 -0.000 0.000 0.280 66 G C -2.591 172.349 174.900 0.067 0.000 1.386 66 G CA -1.411 43.756 45.100 0.111 0.000 1.047 66 G HN 0.414 nan 8.290 nan 0.000 0.527 67 P HA 0.233 nan 4.420 nan 0.000 0.279 67 P C 0.056 177.349 177.300 -0.012 0.000 1.239 67 P CA -0.538 62.570 63.100 0.014 0.000 0.789 67 P CB 1.303 33.014 31.700 0.019 0.000 0.933 68 R N 2.179 122.657 120.500 -0.037 0.000 2.919 68 R HA 0.045 4.385 4.340 -0.000 0.000 0.271 68 R C 0.239 176.519 176.300 -0.032 0.000 0.995 68 R CA 0.513 56.577 56.100 -0.060 0.000 1.158 68 R CB 0.334 30.599 30.300 -0.059 0.000 1.071 68 R HN 0.535 nan 8.270 nan 0.000 0.476 69 R N 0.582 121.062 120.500 -0.034 0.000 2.808 69 R HA 0.240 4.580 4.340 -0.000 0.000 0.272 69 R C -0.754 175.540 176.300 -0.011 0.000 0.995 69 R CA -1.004 55.089 56.100 -0.013 0.000 0.917 69 R CB 1.722 32.020 30.300 -0.003 0.000 1.217 69 R HN 0.523 nan 8.270 nan 0.000 0.471 70 Q N 0.402 120.201 119.800 -0.002 0.000 2.316 70 Q HA 0.441 4.781 4.340 -0.000 0.000 0.215 70 Q C 0.703 176.704 176.000 0.002 0.000 1.020 70 Q CA 0.290 56.093 55.803 -0.001 0.000 0.970 70 Q CB 1.225 29.964 28.738 0.002 0.000 1.187 70 Q HN 0.841 nan 8.270 nan 0.000 0.546 71 G N 0.860 109.661 108.800 0.002 0.000 2.741 71 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.222 71 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.222 71 G C -2.570 172.332 174.900 0.004 0.000 1.364 71 G CA -0.659 44.444 45.100 0.005 0.000 0.866 71 G HN 0.521 nan 8.290 nan 0.000 0.555 72 P HA 0.492 nan 4.420 nan 0.000 0.278 72 P C -0.113 177.193 177.300 0.011 0.000 1.258 72 P CA 0.580 63.684 63.100 0.007 0.000 0.811 72 P CB 0.650 32.356 31.700 0.009 0.000 1.063 73 D N 0.440 120.846 120.400 0.011 0.000 2.904 73 D HA -0.117 4.523 4.640 -0.000 0.000 0.231 73 D C -1.281 175.022 176.300 0.005 0.000 1.185 73 D CA 0.211 54.220 54.000 0.016 0.000 0.783 73 D CB -0.632 40.186 40.800 0.031 0.000 0.961 73 D HN 0.258 nan 8.370 nan 0.000 0.409 74 P HA -0.134 nan 4.420 nan 0.000 0.239 74 P C 0.106 177.365 177.300 -0.068 0.000 1.184 74 P CA 0.378 63.459 63.100 -0.032 0.000 0.760 74 P CB 0.091 31.769 31.700 -0.037 0.000 0.884 75 R N 1.910 122.365 120.500 -0.076 0.000 2.583 75 R HA 0.063 4.403 4.340 -0.000 0.000 0.274 75 R C -1.789 174.403 176.300 -0.179 0.000 0.998 75 R CA -1.054 54.933 56.100 -0.187 0.000 1.081 75 R CB -0.835 29.435 30.300 -0.050 0.000 0.940 75 R HN 0.249 nan 8.270 nan 0.000 0.413 76 P HA -0.042 nan 4.420 nan 0.000 0.271 76 P C -0.424 176.890 177.300 0.023 0.000 1.244 76 P CA -0.097 62.905 63.100 -0.164 0.000 0.793 76 P CB 0.633 32.190 31.700 -0.238 0.000 0.984 77 E N 0.047 120.314 120.200 0.113 0.000 2.385 77 E HA 0.107 4.457 4.350 -0.000 0.000 0.254 77 E C -0.252 176.493 176.600 0.242 0.000 1.228 77 E CA -0.442 56.084 56.400 0.209 0.000 0.956 77 E CB 0.502 30.333 29.700 0.219 0.000 1.116 77 E HN 0.349 nan 8.360 nan 0.000 0.507 78 Q N 0.136 120.023 119.800 0.145 0.000 2.413 78 Q HA 0.251 4.591 4.340 -0.000 0.000 0.276 78 Q C 0.450 176.267 176.000 -0.304 0.000 1.099 78 Q CA -0.668 55.156 55.803 0.035 0.000 0.814 78 Q CB 2.216 30.990 28.738 0.059 0.000 1.379 78 Q HN 0.401 nan 8.270 nan 0.000 0.436 79 V N 0.892 120.721 119.914 -0.142 0.000 2.488 79 V HA -0.041 4.079 4.120 -0.000 0.000 0.246 79 V C 0.891 177.000 176.094 0.025 0.000 1.046 79 V CA 1.258 63.517 62.300 -0.069 0.000 1.053 79 V CB 0.128 31.942 31.823 -0.015 0.000 0.679 79 V HN 0.625 nan 8.190 nan 0.000 0.458 80 I N 0.175 120.711 120.570 -0.055 0.000 2.313 80 I HA 0.215 4.385 4.170 -0.000 0.000 0.286 80 I C 1.031 177.022 176.117 -0.211 0.000 1.091 80 I CA -0.115 61.133 61.300 -0.088 0.000 1.216 80 I CB 0.756 38.676 38.000 -0.134 0.000 1.434 80 I HN 0.317 nan 8.210 nan 0.000 0.487 81 H N 2.661 121.689 119.070 -0.070 0.000 2.372 81 H HA -0.008 4.548 4.556 -0.000 0.000 0.301 81 H C 0.263 175.398 175.328 -0.322 0.000 1.065 81 H CA 0.977 56.943 56.048 -0.136 0.000 1.364 81 H CB 0.175 29.889 29.762 -0.081 0.000 1.406 81 H HN 0.562 nan 8.280 nan 0.000 0.521 82 H N -0.522 118.169 119.070 -0.630 0.000 3.181 82 H HA 0.376 4.931 4.556 -0.000 0.000 0.331 82 H C -1.699 173.205 175.328 -0.707 0.000 0.988 82 H CA -0.710 54.850 56.048 -0.812 0.000 1.449 82 H CB 0.616 29.481 29.762 -1.494 0.000 1.749 82 H HN 0.186 nan 8.280 nan 0.000 0.501 83 I N 5.748 125.836 120.570 -0.803 0.000 2.466 83 I HA 0.551 4.720 4.170 -0.000 0.000 0.289 83 I C -1.576 174.199 176.117 -0.569 0.000 1.026 83 I CA -0.731 60.193 61.300 -0.626 0.000 1.078 83 I CB 0.883 38.631 38.000 -0.420 0.000 1.249 83 I HN 0.741 nan 8.210 nan 0.000 0.429 84 R N 6.592 126.821 120.500 -0.452 0.000 2.535 84 R HA 0.379 4.718 4.340 -0.000 0.000 0.274 84 R C -1.193 175.028 176.300 -0.132 0.000 1.090 84 R CA -0.847 55.089 56.100 -0.273 0.000 0.930 84 R CB 1.937 32.080 30.300 -0.261 0.000 1.223 84 R HN 0.759 nan 8.270 nan 0.000 0.441 85 R N 4.370 124.814 120.500 -0.094 0.000 2.489 85 R HA 0.082 4.422 4.340 -0.000 0.000 0.287 85 R C 0.819 177.106 176.300 -0.022 0.000 1.053 85 R CA -0.063 56.007 56.100 -0.051 0.000 1.036 85 R CB 0.452 30.726 30.300 -0.044 0.000 0.966 85 R HN 0.496 nan 8.270 nan 0.000 0.432 86 I N 1.589 122.157 120.570 -0.005 0.000 4.236 86 I HA -0.031 4.139 4.170 -0.000 0.000 0.224 86 I C 0.775 176.883 176.117 -0.015 0.000 0.995 86 I CA 0.585 61.887 61.300 0.003 0.000 1.505 86 I CB -1.301 36.711 38.000 0.020 0.000 1.378 86 I HN 0.642 nan 8.210 nan 0.000 0.438 87 S N 2.497 118.185 115.700 -0.021 0.000 2.642 87 S HA -0.063 4.407 4.470 -0.000 0.000 0.308 87 S C 0.012 174.590 174.600 -0.038 0.000 1.255 87 S CA 0.389 58.554 58.200 -0.057 0.000 1.057 87 S CB -0.213 62.950 63.200 -0.061 0.000 0.785 87 S HN 0.232 nan 8.310 nan 0.000 0.500 88 K N 4.566 124.934 120.400 -0.054 0.000 2.350 88 K HA 0.403 4.723 4.320 -0.000 0.000 0.241 88 K C -1.844 174.732 176.600 -0.039 0.000 0.994 88 K CA -2.347 53.918 56.287 -0.037 0.000 0.839 88 K CB 1.500 33.980 32.500 -0.034 0.000 1.244 88 K HN 0.308 nan 8.250 nan 0.000 0.443 89 P HA -0.113 nan 4.420 nan 0.000 0.222 89 P C 0.732 178.015 177.300 -0.028 0.000 1.147 89 P CA 1.153 64.239 63.100 -0.023 0.000 0.790 89 P CB 0.233 31.922 31.700 -0.018 0.000 0.780 90 G N -1.127 107.654 108.800 -0.032 0.000 3.393 90 G HA2 0.092 4.051 3.960 -0.000 0.000 0.255 90 G HA3 0.092 4.051 3.960 -0.000 0.000 0.255 90 G C 0.669 175.544 174.900 -0.042 0.000 1.097 90 G CA -0.239 44.842 45.100 -0.031 0.000 0.780 90 G HN 0.188 nan 8.290 nan 0.000 0.540 91 R N 0.752 121.216 120.500 -0.061 0.000 2.857 91 R HA 0.105 4.445 4.340 -0.000 0.000 0.216 91 R C -0.580 175.636 176.300 -0.140 0.000 1.555 91 R CA -0.685 55.366 56.100 -0.083 0.000 1.408 91 R CB 0.131 30.392 30.300 -0.064 0.000 1.553 91 R HN 0.005 nan 8.270 nan 0.000 0.708 92 R N 0.804 121.192 120.500 -0.187 0.000 2.537 92 R HA 0.090 4.430 4.340 -0.000 0.000 0.281 92 R C -0.166 175.798 176.300 -0.559 0.000 0.988 92 R CA 0.012 55.895 56.100 -0.361 0.000 1.077 92 R CB 0.329 30.399 30.300 -0.383 0.000 0.932 92 R HN 0.091 nan 8.270 nan 0.000 0.409 93 V N 5.618 125.208 119.914 -0.539 0.000 2.357 93 V HA 0.328 4.448 4.120 -0.000 0.000 0.284 93 V C -0.733 175.128 176.094 -0.389 0.000 1.018 93 V CA -0.658 61.404 62.300 -0.395 0.000 0.841 93 V CB 0.708 32.441 31.823 -0.150 0.000 0.991 93 V HN 0.497 nan 8.190 nan 0.000 0.437 94 Y N 3.486 123.793 120.300 0.011 0.000 2.549 94 Y HA 0.841 5.391 4.550 -0.000 0.000 0.339 94 Y C 0.049 175.957 175.900 0.013 0.000 1.053 94 Y CA -1.525 56.582 58.100 0.012 0.000 1.105 94 Y CB 2.207 40.671 38.460 0.006 0.000 1.258 94 Y HN 0.440 nan 8.280 nan 0.000 0.478 95 V N -0.909 119.122 119.914 0.196 0.000 2.851 95 V HA 0.863 4.983 4.120 -0.000 0.000 0.307 95 V C 0.080 176.220 176.094 0.077 0.000 1.129 95 V CA -1.182 61.182 62.300 0.107 0.000 0.932 95 V CB 1.147 33.018 31.823 0.079 0.000 1.024 95 V HN 0.984 nan 8.190 nan 0.000 0.426 96 G N 0.737 109.571 108.800 0.056 0.000 2.684 96 G HA2 0.365 4.325 3.960 -0.000 0.000 0.255 96 G HA3 0.365 4.325 3.960 -0.000 0.000 0.255 96 G C 0.899 175.820 174.900 0.035 0.000 1.219 96 G CA 0.231 45.353 45.100 0.037 0.000 0.901 96 G HN 1.314 nan 8.290 nan 0.000 0.548 97 V N -0.106 119.823 119.914 0.026 0.000 2.626 97 V HA -0.083 4.037 4.120 -0.000 0.000 0.252 97 V C 2.498 178.607 176.094 0.024 0.000 1.067 97 V CA 2.300 64.616 62.300 0.026 0.000 1.081 97 V CB -0.499 31.336 31.823 0.020 0.000 0.686 97 V HN 0.768 nan 8.190 nan 0.000 0.468 98 K N -0.168 120.245 120.400 0.022 0.000 2.296 98 K HA -0.043 4.277 4.320 -0.000 0.000 0.200 98 K C 1.824 178.436 176.600 0.021 0.000 1.048 98 K CA 1.433 57.732 56.287 0.019 0.000 0.966 98 K CB -0.055 32.454 32.500 0.016 0.000 0.754 98 K HN 0.606 nan 8.250 nan 0.000 0.466 99 E N 1.131 121.346 120.200 0.026 0.000 2.299 99 E HA 0.032 4.382 4.350 -0.000 0.000 0.193 99 E C 0.242 176.860 176.600 0.030 0.000 0.998 99 E CA -0.059 56.358 56.400 0.027 0.000 0.851 99 E CB -0.030 29.690 29.700 0.033 0.000 0.795 99 E HN 0.241 nan 8.360 nan 0.000 0.492 100 I N 3.799 124.390 120.570 0.034 0.000 2.906 100 I HA -0.071 4.099 4.170 -0.000 0.000 0.301 100 I C -2.004 174.133 176.117 0.032 0.000 1.221 100 I CA -1.214 60.109 61.300 0.038 0.000 1.435 100 I CB -0.450 37.574 38.000 0.039 0.000 1.345 100 I HN -0.186 nan 8.210 nan 0.000 0.558 101 P HA 0.140 nan 4.420 nan 0.000 0.271 101 P C -0.969 176.348 177.300 0.028 0.000 1.233 101 P CA -0.253 62.866 63.100 0.031 0.000 0.789 101 P CB 0.484 32.209 31.700 0.041 0.000 0.951 102 R N 0.612 121.121 120.500 0.015 0.000 2.477 102 R HA 0.324 4.664 4.340 -0.000 0.000 0.285 102 R C -1.027 175.267 176.300 -0.011 0.000 1.415 102 R CA -0.554 55.549 56.100 0.006 0.000 1.446 102 R CB -0.102 30.196 30.300 -0.004 0.000 1.110 102 R HN 0.114 nan 8.270 nan 0.000 0.590 103 V N 2.580 122.499 119.914 0.007 0.000 2.493 103 V HA -0.004 4.116 4.120 -0.000 0.000 0.292 103 V C 1.179 177.204 176.094 -0.114 0.000 1.016 103 V CA -0.155 62.135 62.300 -0.017 0.000 1.097 103 V CB 0.270 32.137 31.823 0.074 0.000 0.947 103 V HN 0.781 nan 8.190 nan 0.000 0.479 104 R N 3.304 123.659 120.500 -0.243 0.000 3.641 104 R HA -0.195 4.144 4.340 -0.000 0.000 0.286 104 R C 0.538 176.704 176.300 -0.224 0.000 1.153 104 R CA 0.803 56.667 56.100 -0.394 0.000 0.775 104 R CB -1.610 28.282 30.300 -0.681 0.000 1.215 104 R HN 0.818 nan 8.270 nan 0.000 0.474 105 R N -1.647 118.769 120.500 -0.139 0.000 3.079 105 R HA -0.202 4.138 4.340 -0.000 0.000 0.254 105 R C 1.141 177.405 176.300 -0.060 0.000 0.900 105 R CA 1.575 57.622 56.100 -0.088 0.000 0.641 105 R CB -1.923 28.322 30.300 -0.093 0.000 1.307 105 R HN 1.158 nan 8.270 nan 0.000 0.477 106 G N -0.252 108.528 108.800 -0.034 0.000 2.412 106 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.252 106 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.252 106 G C 1.057 175.963 174.900 0.010 0.000 1.038 106 G CA 0.546 45.643 45.100 -0.006 0.000 0.628 106 G HN 0.422 nan 8.290 nan 0.000 0.531 107 L N 0.832 122.048 121.223 -0.012 0.000 2.201 107 L HA 0.273 4.613 4.340 -0.000 0.000 0.212 107 L C 2.009 178.949 176.870 0.117 0.000 1.105 107 L CA 1.035 55.891 54.840 0.026 0.000 0.775 107 L CB -0.683 41.364 42.059 -0.020 0.000 0.913 107 L HN 0.489 nan 8.230 nan 0.000 0.440 108 G N -0.779 108.082 108.800 0.103 0.000 2.820 108 G HA2 0.598 4.558 3.960 -0.000 0.000 0.291 108 G HA3 0.598 4.558 3.960 -0.000 0.000 0.291 108 G C -1.248 173.796 174.900 0.239 0.000 1.323 108 G CA -0.432 44.827 45.100 0.266 0.000 1.055 108 G HN -0.060 nan 8.290 nan 0.000 0.520 109 I N -1.092 119.656 120.570 0.297 0.000 2.785 109 I HA 0.679 4.848 4.170 -0.000 0.000 0.302 109 I C -0.722 175.492 176.117 0.161 0.000 1.069 109 I CA -1.438 59.989 61.300 0.213 0.000 1.045 109 I CB 2.342 40.498 38.000 0.260 0.000 1.236 109 I HN 0.581 nan 8.210 nan 0.000 0.429 110 A N 8.073 130.962 122.820 0.115 0.000 2.842 110 A HA 0.513 4.833 4.320 -0.000 0.000 0.339 110 A C -0.298 177.326 177.584 0.067 0.000 1.177 110 A CA -0.513 51.577 52.037 0.089 0.000 0.797 110 A CB -0.229 18.822 19.000 0.085 0.000 1.094 110 A HN 0.611 nan 8.150 nan 0.000 0.474 111 I N 1.409 122.006 120.570 0.046 0.000 2.932 111 I HA 0.157 4.326 4.170 -0.000 0.000 0.295 111 I C -0.140 176.006 176.117 0.047 0.000 1.227 111 I CA 0.603 61.922 61.300 0.031 0.000 1.429 111 I CB 0.379 38.370 38.000 -0.015 0.000 1.339 111 I HN 0.617 nan 8.210 nan 0.000 0.589 112 L N 2.612 123.873 121.223 0.063 0.000 2.847 112 L HA 0.370 4.710 4.340 -0.000 0.000 0.261 112 L C -0.425 176.519 176.870 0.123 0.000 0.926 112 L CA -0.477 54.421 54.840 0.097 0.000 1.010 112 L CB 1.023 43.135 42.059 0.089 0.000 1.538 112 L HN 0.466 nan 8.230 nan 0.000 0.465 113 S N 1.456 117.266 115.700 0.184 0.000 2.569 113 S HA 0.652 5.122 4.470 -0.000 0.000 0.274 113 S C 0.213 174.878 174.600 0.107 0.000 1.353 113 S CA 0.910 59.227 58.200 0.195 0.000 1.023 113 S CB 0.403 63.735 63.200 0.219 0.000 0.876 113 S HN 1.546 nan 8.310 nan 0.000 0.540 114 T N -0.375 114.226 114.554 0.079 0.000 2.749 114 T HA 0.364 4.713 4.350 -0.000 0.000 0.310 114 T C 0.903 175.612 174.700 0.015 0.000 1.496 114 T CA 0.003 62.124 62.100 0.035 0.000 1.006 114 T CB 0.500 69.390 68.868 0.037 0.000 1.457 114 T HN 0.772 nan 8.240 nan 0.000 0.497 115 S N 0.378 116.074 115.700 -0.006 0.000 2.500 115 S HA 0.089 4.559 4.470 -0.000 0.000 0.239 115 S C 0.757 175.357 174.600 0.001 0.000 0.989 115 S CA 0.531 58.723 58.200 -0.014 0.000 0.951 115 S CB -0.535 62.650 63.200 -0.025 0.000 0.759 115 S HN 0.703 nan 8.310 nan 0.000 0.523 116 K N 1.581 121.989 120.400 0.013 0.000 3.084 116 K HA 0.483 4.803 4.320 -0.000 0.000 0.172 116 K C 0.013 176.632 176.600 0.032 0.000 1.078 116 K CA -0.033 56.266 56.287 0.019 0.000 0.875 116 K CB 0.769 33.278 32.500 0.015 0.000 1.064 116 K HN 0.395 nan 8.250 nan 0.000 0.597 117 G N 0.088 108.914 108.800 0.043 0.000 2.722 117 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.686 117 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.686 117 G C -0.272 174.672 174.900 0.074 0.000 1.282 117 G CA -1.101 44.035 45.100 0.060 0.000 0.817 117 G HN 0.120 nan 8.290 nan 0.000 0.605 118 V N 3.660 123.630 119.914 0.094 0.000 2.415 118 V HA 0.158 4.278 4.120 -0.000 0.000 0.252 118 V C 1.683 177.812 176.094 0.058 0.000 1.043 118 V CA 0.527 62.882 62.300 0.092 0.000 1.149 118 V CB -1.053 30.809 31.823 0.064 0.000 1.143 118 V HN 0.577 nan 8.190 nan 0.000 0.478 119 L N 4.002 125.261 121.223 0.060 0.000 2.855 119 L HA 0.647 4.987 4.340 -0.000 0.000 0.204 119 L C 0.917 177.819 176.870 0.053 0.000 1.206 119 L CA -0.292 54.579 54.840 0.051 0.000 0.942 119 L CB 0.699 42.787 42.059 0.048 0.000 1.832 119 L HN 0.654 nan 8.230 nan 0.000 0.522 120 T N -4.293 110.293 114.554 0.054 0.000 2.716 120 T HA 0.207 4.557 4.350 -0.000 0.000 0.286 120 T C 0.277 175.013 174.700 0.059 0.000 1.052 120 T CA -0.219 61.918 62.100 0.062 0.000 1.024 120 T CB 1.425 70.337 68.868 0.073 0.000 1.349 120 T HN 0.650 nan 8.240 nan 0.000 0.525 121 D N 1.137 121.576 120.400 0.064 0.000 2.120 121 D HA -0.198 4.442 4.640 -0.000 0.000 0.191 121 D C 1.908 178.236 176.300 0.047 0.000 0.994 121 D CA 1.424 55.458 54.000 0.056 0.000 0.838 121 D CB -0.612 40.223 40.800 0.058 0.000 0.976 121 D HN 0.647 nan 8.370 nan 0.000 0.447 122 R N 0.642 121.171 120.500 0.048 0.000 2.103 122 R HA -0.113 4.227 4.340 -0.000 0.000 0.242 122 R C 2.595 178.917 176.300 0.036 0.000 1.142 122 R CA 1.679 57.802 56.100 0.039 0.000 0.960 122 R CB -0.300 30.023 30.300 0.039 0.000 0.858 122 R HN 0.462 nan 8.270 nan 0.000 0.439 123 E N 0.263 120.488 120.200 0.041 0.000 2.077 123 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 123 E C 2.081 178.702 176.600 0.035 0.000 0.989 123 E CA 1.245 57.668 56.400 0.038 0.000 0.800 123 E CB -0.112 29.613 29.700 0.043 0.000 0.746 123 E HN 0.392 nan 8.360 nan 0.000 0.452 124 A N 1.590 124.433 122.820 0.038 0.000 1.854 124 A HA -0.158 4.162 4.320 -0.000 0.000 0.214 124 A C 2.125 179.727 177.584 0.029 0.000 1.192 124 A CA 1.304 53.362 52.037 0.035 0.000 0.611 124 A CB -0.477 18.547 19.000 0.040 0.000 0.832 124 A HN 0.068 nan 8.150 nan 0.000 0.442 125 R N -0.062 120.456 120.500 0.030 0.000 2.117 125 R HA -0.218 4.122 4.340 -0.000 0.000 0.243 125 R C 2.242 178.555 176.300 0.021 0.000 1.143 125 R CA 2.138 58.253 56.100 0.025 0.000 0.968 125 R CB -0.211 30.105 30.300 0.025 0.000 0.863 125 R HN 0.586 nan 8.270 nan 0.000 0.444 126 K N -0.173 120.240 120.400 0.022 0.000 2.076 126 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 126 K C 1.905 178.516 176.600 0.018 0.000 1.051 126 K CA 0.529 56.827 56.287 0.019 0.000 0.949 126 K CB 0.038 32.549 32.500 0.019 0.000 0.726 126 K HN 0.144 nan 8.250 nan 0.000 0.443 127 L N 1.265 122.500 121.223 0.020 0.000 2.450 127 L HA -0.037 4.303 4.340 -0.000 0.000 0.224 127 L C 0.774 177.654 176.870 0.016 0.000 1.149 127 L CA 2.057 56.908 54.840 0.019 0.000 0.816 127 L CB -1.235 40.837 42.059 0.022 0.000 0.932 127 L HN 0.678 nan 8.230 nan 0.000 0.449 128 G N 0.120 108.930 108.800 0.017 0.000 2.256 128 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.272 128 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.272 128 G C 0.111 175.020 174.900 0.014 0.000 1.076 128 G CA 0.536 45.644 45.100 0.014 0.000 0.882 128 G HN 0.541 nan 8.290 nan 0.000 0.497 129 V N -3.413 116.512 119.914 0.017 0.000 3.103 129 V HA 1.100 5.220 4.120 -0.000 0.000 0.311 129 V C 0.601 176.709 176.094 0.022 0.000 1.322 129 V CA 0.141 62.451 62.300 0.016 0.000 1.063 129 V CB 1.657 33.489 31.823 0.015 0.000 1.090 129 V HN 1.579 nan 8.190 nan 0.000 0.462 130 G N -1.811 107.001 108.800 0.021 0.000 3.183 130 G HA2 0.984 4.944 3.960 -0.000 0.000 0.247 130 G HA3 0.984 4.944 3.960 -0.000 0.000 0.247 130 G C -0.001 174.918 174.900 0.032 0.000 1.211 130 G CA -0.283 44.836 45.100 0.032 0.000 0.835 130 G HN 2.357 nan 8.290 nan 0.000 0.604 131 G N -1.398 107.429 108.800 0.045 0.000 2.359 131 G HA2 0.297 4.257 3.960 -0.000 0.000 0.303 131 G HA3 0.297 4.257 3.960 -0.000 0.000 0.303 131 G C -0.910 174.076 174.900 0.144 0.000 1.293 131 G CA -0.111 45.016 45.100 0.044 0.000 0.964 131 G HN 0.750 nan 8.290 nan 0.000 0.531 132 E N 0.231 120.547 120.200 0.193 0.000 2.341 132 E HA 0.171 4.521 4.350 -0.000 0.000 0.256 132 E C 0.742 177.462 176.600 0.199 0.000 1.125 132 E CA -0.394 56.219 56.400 0.356 0.000 0.939 132 E CB 0.142 30.076 29.700 0.389 0.000 0.991 132 E HN 0.532 nan 8.360 nan 0.000 0.458 133 L N 6.678 127.994 121.223 0.155 0.000 2.660 133 L HA -0.118 4.222 4.340 -0.000 0.000 0.272 133 L C 0.851 177.773 176.870 0.087 0.000 1.194 133 L CA -0.287 54.612 54.840 0.097 0.000 0.945 133 L CB 0.303 42.402 42.059 0.066 0.000 1.212 133 L HN 0.801 nan 8.230 nan 0.000 0.490 134 I N 4.403 125.028 120.570 0.090 0.000 2.556 134 I HA -0.008 4.162 4.170 -0.000 0.000 0.251 134 I C 0.910 177.049 176.117 0.035 0.000 1.105 134 I CA 0.916 62.269 61.300 0.088 0.000 1.436 134 I CB -0.343 37.722 38.000 0.110 0.000 1.139 134 I HN 0.816 nan 8.210 nan 0.000 0.438 135 C N -0.112 119.199 119.300 0.018 0.000 3.211 135 C HA 0.569 5.029 4.460 -0.000 0.000 0.350 135 C C -1.084 173.912 174.990 0.011 0.000 1.413 135 C CA -0.951 58.063 59.018 -0.007 0.000 1.203 135 C CB 1.296 29.001 27.740 -0.057 0.000 1.506 135 C HN 0.504 nan 8.230 nan 0.000 0.448 136 E N 1.004 121.211 120.200 0.012 0.000 2.224 136 E HA 0.758 5.108 4.350 -0.000 0.000 0.265 136 E C -1.367 175.250 176.600 0.029 0.000 0.878 136 E CA -0.681 55.774 56.400 0.092 0.000 0.759 136 E CB 2.074 31.901 29.700 0.212 0.000 1.164 136 E HN 0.806 nan 8.360 nan 0.000 0.414 137 V N 4.085 124.020 119.914 0.035 0.000 2.735 137 V HA 0.665 4.785 4.120 -0.000 0.000 0.310 137 V C -0.443 175.688 176.094 0.063 0.000 1.061 137 V CA -0.630 61.541 62.300 -0.216 0.000 0.913 137 V CB 0.981 32.466 31.823 -0.563 0.000 1.005 137 V HN 0.905 nan 8.190 nan 0.000 0.428 138 W N 0.000 121.250 121.300 -0.084 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.497 57.345 0.254 0.000 1.226 138 W CB 0.000 29.604 29.460 0.240 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535