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 2opd_1_A DATA FIRST_RESID 27 DATA SEQUENCE EFEKGYQSQL YTEMVGINNI SKQFILKNPL DDNQTIKSKL ERFVSGYKMN DATA SEQUENCE PKIAEKYNVS VHFVNKEKPR AYSLVGVPKT GTGYTLSVWM NSVGDGYKcR DATA SEQUENCE DAASARAHLE TLSSDVGcEA F 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.486 176.600 -0.191 0.000 1.382 27 E CA 0.000 56.252 56.400 -0.247 0.000 0.976 27 E CB 0.000 29.625 29.700 -0.126 0.000 0.812 28 F N 1.117 121.076 119.950 0.016 0.000 2.161 28 F HA -0.156 4.371 4.527 0.000 0.000 0.300 28 F C 2.213 178.014 175.800 0.001 0.000 1.089 28 F CA 1.488 59.525 58.000 0.061 0.000 1.282 28 F CB 0.053 39.064 39.000 0.018 0.000 1.010 28 F HN 0.592 nan 8.300 nan 0.000 0.485 29 E N 0.832 121.031 120.200 -0.001 0.000 2.051 29 E HA -0.227 4.124 4.350 0.001 0.000 0.192 29 E C 2.125 178.685 176.600 -0.067 0.000 0.991 29 E CA 1.215 57.464 56.400 -0.252 0.000 0.799 29 E CB -0.022 29.420 29.700 -0.430 0.000 0.748 29 E HN 0.343 nan 8.360 nan 0.000 0.449 30 K N -0.415 119.963 120.400 -0.037 0.000 2.063 30 K HA -0.139 4.182 4.320 0.001 0.000 0.208 30 K C 2.095 178.722 176.600 0.044 0.000 1.048 30 K CA 1.134 57.411 56.287 -0.016 0.000 0.928 30 K CB -0.363 32.110 32.500 -0.045 0.000 0.713 30 K HN 0.214 nan 8.250 nan 0.000 0.442 31 G N 0.206 109.073 108.800 0.112 0.000 2.476 31 G HA2 -0.270 3.691 3.960 0.001 0.000 0.218 31 G HA3 -0.270 3.691 3.960 0.001 0.000 0.218 31 G C 1.150 176.196 174.900 0.243 0.000 1.164 31 G CA 1.053 46.260 45.100 0.179 0.000 0.768 31 G HN 0.226 nan 8.290 nan 0.000 0.560 32 Y N 0.365 120.721 120.300 0.094 0.000 2.263 32 Y HA -0.029 4.522 4.550 0.002 0.000 0.292 32 Y C 2.972 178.949 175.900 0.129 0.000 1.130 32 Y CA 1.107 59.317 58.100 0.183 0.000 1.179 32 Y CB -0.574 38.055 38.460 0.281 0.000 0.998 32 Y HN 0.313 nan 8.280 nan 0.000 0.532 33 Q N -0.749 119.174 119.800 0.205 0.000 2.135 33 Q HA -0.204 4.136 4.340 0.001 0.000 0.204 33 Q C 2.391 178.367 176.000 -0.039 0.000 0.981 33 Q CA 1.854 57.658 55.803 0.001 0.000 0.856 33 Q CB -0.201 28.534 28.738 -0.006 0.000 0.902 33 Q HN 0.370 nan 8.270 nan 0.000 0.425 34 S N -0.377 115.315 115.700 -0.014 0.000 2.395 34 S HA -0.093 4.378 4.470 0.001 0.000 0.225 34 S C 1.779 176.383 174.600 0.007 0.000 1.027 34 S CA 0.915 59.086 58.200 -0.048 0.000 0.965 34 S CB -0.007 63.136 63.200 -0.095 0.000 0.812 34 S HN 0.481 nan 8.310 nan 0.000 0.482 35 Q N 0.139 119.945 119.800 0.010 0.000 2.224 35 Q HA -0.050 4.291 4.340 0.001 0.000 0.203 35 Q C 2.062 178.066 176.000 0.007 0.000 0.970 35 Q CA 1.072 56.878 55.803 0.004 0.000 0.865 35 Q CB -0.247 28.467 28.738 -0.040 0.000 0.922 35 Q HN 0.477 nan 8.270 nan 0.000 0.445 36 L N -0.444 120.755 121.223 -0.040 0.000 2.093 36 L HA -0.160 4.181 4.340 0.001 0.000 0.208 36 L C 2.081 178.924 176.870 -0.045 0.000 1.085 36 L CA 1.605 56.371 54.840 -0.124 0.000 0.755 36 L CB -0.582 41.166 42.059 -0.519 0.000 0.904 36 L HN 0.154 nan 8.230 nan 0.000 0.435 37 Y N 0.101 120.328 120.300 -0.122 0.000 2.114 37 Y HA -0.254 4.296 4.550 0.000 0.000 0.284 37 Y C 2.410 178.275 175.900 -0.058 0.000 1.143 37 Y CA 2.429 60.476 58.100 -0.089 0.000 1.135 37 Y CB -0.631 37.770 38.460 -0.099 0.000 0.980 37 Y HN 0.183 nan 8.280 nan 0.000 0.499 38 T N 0.825 115.452 114.554 0.122 0.000 2.699 38 T HA -0.220 4.131 4.350 0.001 0.000 0.268 38 T C 1.642 176.324 174.700 -0.030 0.000 1.036 38 T CA 1.784 63.910 62.100 0.044 0.000 1.147 38 T CB -0.244 68.666 68.868 0.071 0.000 0.862 38 T HN 0.440 nan 8.240 nan 0.000 0.446 39 E N 0.642 120.831 120.200 -0.017 0.000 2.077 39 E HA -0.032 4.319 4.350 0.001 0.000 0.193 39 E C 2.235 178.778 176.600 -0.095 0.000 0.989 39 E CA 0.961 57.358 56.400 -0.005 0.000 0.800 39 E CB -0.234 29.493 29.700 0.045 0.000 0.746 39 E HN 0.561 nan 8.360 nan 0.000 0.452 40 M N 0.214 119.725 119.600 -0.148 0.000 2.200 40 M HA -0.106 4.374 4.480 0.001 0.000 0.265 40 M C 2.445 178.622 176.300 -0.205 0.000 1.066 40 M CA 0.705 55.893 55.300 -0.187 0.000 1.127 40 M CB -0.144 32.351 32.600 -0.174 0.000 1.379 40 M HN -0.061 nan 8.290 nan 0.000 0.420 41 V N 0.603 120.348 119.914 -0.282 0.000 2.282 41 V HA -0.244 3.877 4.120 0.001 0.000 0.249 41 V C 2.580 178.621 176.094 -0.089 0.000 1.057 41 V CA 2.316 64.487 62.300 -0.215 0.000 1.032 41 V CB -1.635 30.054 31.823 -0.224 0.000 0.645 41 V HN 0.635 nan 8.190 nan 0.000 0.447 42 G N -0.493 108.270 108.800 -0.061 0.000 2.432 42 G HA2 -0.195 3.765 3.960 0.001 0.000 0.219 42 G HA3 -0.195 3.765 3.960 0.001 0.000 0.219 42 G C 1.533 176.431 174.900 -0.003 0.000 1.135 42 G CA 0.900 46.002 45.100 0.004 0.000 0.767 42 G HN 0.518 nan 8.290 nan 0.000 0.550 43 I N 0.556 121.046 120.570 -0.133 0.000 2.439 43 I HA -0.113 4.058 4.170 0.001 0.000 0.251 43 I C 2.551 178.712 176.117 0.073 0.000 1.139 43 I CA 0.908 62.114 61.300 -0.156 0.000 1.438 43 I CB -0.176 37.567 38.000 -0.427 0.000 1.085 43 I HN 0.121 nan 8.210 nan 0.000 0.427 44 N N 1.429 120.155 118.700 0.042 0.000 2.171 44 N HA -0.153 4.587 4.740 0.001 0.000 0.184 44 N C 1.561 177.145 175.510 0.124 0.000 1.021 44 N CA 1.339 54.468 53.050 0.132 0.000 0.854 44 N CB -0.175 38.358 38.487 0.077 0.000 0.994 44 N HN 0.167 nan 8.380 nan 0.000 0.426 45 N N 0.528 119.265 118.700 0.062 0.000 2.149 45 N HA -0.100 4.641 4.740 0.001 0.000 0.188 45 N C 1.739 177.268 175.510 0.033 0.000 1.019 45 N CA 0.932 54.010 53.050 0.047 0.000 0.857 45 N CB -0.236 38.270 38.487 0.030 0.000 0.997 45 N HN 0.419 nan 8.380 nan 0.000 0.426 46 I N 0.483 121.077 120.570 0.040 0.000 2.286 46 I HA -0.173 3.997 4.170 0.001 0.000 0.245 46 I C 2.048 178.108 176.117 -0.095 0.000 1.104 46 I CA 0.657 61.917 61.300 -0.065 0.000 1.397 46 I CB -0.253 37.738 38.000 -0.015 0.000 1.072 46 I HN 0.001 nan 8.210 nan 0.000 0.417 47 S N 0.983 116.693 115.700 0.017 0.000 2.370 47 S HA -0.216 4.254 4.470 0.001 0.000 0.226 47 S C 1.911 176.593 174.600 0.137 0.000 1.033 47 S CA 1.396 59.639 58.200 0.071 0.000 1.011 47 S CB -0.280 62.888 63.200 -0.053 0.000 0.852 47 S HN 0.376 nan 8.310 nan 0.000 0.457 48 K N 0.919 121.411 120.400 0.154 0.000 2.034 48 K HA -0.188 4.132 4.320 0.001 0.000 0.214 48 K C 2.402 179.035 176.600 0.056 0.000 1.051 48 K CA 1.442 57.808 56.287 0.131 0.000 0.931 48 K CB -0.284 32.269 32.500 0.087 0.000 0.715 48 K HN 0.287 nan 8.250 nan 0.000 0.446 49 Q N 0.099 119.882 119.800 -0.028 0.000 2.135 49 Q HA -0.147 4.193 4.340 0.001 0.000 0.204 49 Q C 2.145 178.055 176.000 -0.151 0.000 0.981 49 Q CA 1.514 57.246 55.803 -0.119 0.000 0.856 49 Q CB -0.428 28.179 28.738 -0.218 0.000 0.902 49 Q HN 0.318 nan 8.270 nan 0.000 0.425 50 F N 0.515 120.381 119.950 -0.140 0.000 2.120 50 F HA -0.222 4.306 4.527 0.002 0.000 0.300 50 F C 2.276 178.043 175.800 -0.055 0.000 1.095 50 F CA 1.060 58.985 58.000 -0.126 0.000 1.249 50 F CB -0.438 38.453 39.000 -0.180 0.000 0.995 50 F HN 0.024 nan 8.300 nan 0.000 0.480 51 I N -0.516 120.145 120.570 0.152 0.000 2.202 51 I HA -0.287 3.884 4.170 0.001 0.000 0.242 51 I C 2.218 178.374 176.117 0.066 0.000 1.091 51 I CA 1.142 62.513 61.300 0.117 0.000 1.368 51 I CB -0.522 37.569 38.000 0.152 0.000 1.058 51 I HN 0.047 nan 8.210 nan 0.000 0.410 52 L N 0.169 121.415 121.223 0.038 0.000 2.131 52 L HA -0.173 4.168 4.340 0.001 0.000 0.210 52 L C 2.208 179.076 176.870 -0.003 0.000 1.092 52 L CA 1.026 55.874 54.840 0.013 0.000 0.759 52 L CB -0.592 41.467 42.059 -0.001 0.000 0.903 52 L HN 0.160 nan 8.230 nan 0.000 0.435 53 K N 0.287 120.674 120.400 -0.023 0.000 2.459 53 K HA 0.072 4.393 4.320 0.001 0.000 0.193 53 K C -0.038 176.556 176.600 -0.011 0.000 1.030 53 K CA 0.470 56.733 56.287 -0.039 0.000 1.026 53 K CB -0.075 32.366 32.500 -0.098 0.000 0.809 53 K HN 0.382 nan 8.250 nan 0.000 0.504 54 N N 0.587 119.297 118.700 0.017 0.000 2.733 54 N HA 0.097 4.837 4.740 0.001 0.000 0.271 54 N C -2.343 173.187 175.510 0.034 0.000 1.720 54 N CA -0.789 52.280 53.050 0.032 0.000 0.803 54 N CB 1.451 39.975 38.487 0.062 0.000 1.208 54 N HN -0.118 nan 8.380 nan 0.000 0.498 55 P HA 0.023 nan 4.420 nan 0.000 0.241 55 P C 0.714 178.027 177.300 0.021 0.000 1.191 55 P CA 0.508 63.623 63.100 0.025 0.000 0.771 55 P CB 0.479 32.191 31.700 0.019 0.000 0.929 56 L N -1.107 120.126 121.223 0.018 0.000 2.558 56 L HA 0.126 4.467 4.340 0.001 0.000 0.225 56 L C 0.300 177.179 176.870 0.013 0.000 1.128 56 L CA 0.134 54.983 54.840 0.014 0.000 0.868 56 L CB -0.536 41.529 42.059 0.011 0.000 1.006 56 L HN -0.132 nan 8.230 nan 0.000 0.454 57 D N 1.675 122.086 120.400 0.018 0.000 2.424 57 D HA 0.077 4.717 4.640 0.001 0.000 0.244 57 D C -0.070 176.233 176.300 0.005 0.000 1.134 57 D CA 0.028 54.036 54.000 0.014 0.000 0.881 57 D CB 0.937 41.750 40.800 0.023 0.000 1.191 57 D HN 0.157 nan 8.370 nan 0.000 0.445 58 D N 0.948 121.346 120.400 -0.004 0.000 2.377 58 D HA 0.023 4.664 4.640 0.001 0.000 0.245 58 D C 0.837 177.121 176.300 -0.027 0.000 1.196 58 D CA -0.418 53.575 54.000 -0.012 0.000 0.962 58 D CB 0.552 41.343 40.800 -0.015 0.000 1.127 58 D HN -0.007 nan 8.370 nan 0.000 0.471 59 N N -0.160 118.519 118.700 -0.035 0.000 2.149 59 N HA -0.213 4.528 4.740 0.001 0.000 0.188 59 N C 1.529 176.977 175.510 -0.104 0.000 1.019 59 N CA 1.202 54.216 53.050 -0.061 0.000 0.857 59 N CB -0.371 38.083 38.487 -0.055 0.000 0.997 59 N HN 0.717 nan 8.380 nan 0.000 0.426 60 Q N 0.299 120.047 119.800 -0.087 0.000 2.096 60 Q HA -0.100 4.241 4.340 0.001 0.000 0.204 60 Q C 1.497 177.440 176.000 -0.094 0.000 0.982 60 Q CA 1.743 57.487 55.803 -0.098 0.000 0.850 60 Q CB -0.098 28.602 28.738 -0.064 0.000 0.901 60 Q HN 0.210 nan 8.270 nan 0.000 0.422 61 T N 0.581 115.097 114.554 -0.062 0.000 2.777 61 T HA -0.089 4.261 4.350 0.001 0.000 0.266 61 T C 1.636 176.305 174.700 -0.051 0.000 1.040 61 T CA 1.105 63.178 62.100 -0.045 0.000 1.141 61 T CB -0.131 68.726 68.868 -0.019 0.000 0.868 61 T HN 0.240 nan 8.240 nan 0.000 0.444 62 I N 1.001 121.539 120.570 -0.054 0.000 2.406 62 I HA 0.044 4.215 4.170 0.001 0.000 0.249 62 I C 2.279 178.340 176.117 -0.094 0.000 1.122 62 I CA 1.225 62.499 61.300 -0.044 0.000 1.431 62 I CB -0.288 37.712 38.000 0.001 0.000 1.087 62 I HN 0.052 nan 8.210 nan 0.000 0.424 63 K N 0.179 120.464 120.400 -0.192 0.000 2.020 63 K HA -0.257 4.064 4.320 0.001 0.000 0.212 63 K C 2.316 178.807 176.600 -0.182 0.000 1.050 63 K CA 2.293 58.352 56.287 -0.380 0.000 0.929 63 K CB -0.316 31.802 32.500 -0.637 0.000 0.714 63 K HN 0.497 nan 8.250 nan 0.000 0.443 64 S N 0.300 115.918 115.700 -0.136 0.000 2.383 64 S HA -0.131 4.340 4.470 0.001 0.000 0.227 64 S C 1.832 176.393 174.600 -0.065 0.000 1.026 64 S CA 1.145 59.300 58.200 -0.075 0.000 0.981 64 S CB -0.207 62.958 63.200 -0.058 0.000 0.818 64 S HN 0.316 nan 8.310 nan 0.000 0.472 65 K N 0.940 121.290 120.400 -0.083 0.000 2.063 65 K HA 0.050 4.370 4.320 0.001 0.000 0.208 65 K C 2.152 178.596 176.600 -0.260 0.000 1.048 65 K CA 1.575 57.783 56.287 -0.133 0.000 0.928 65 K CB -0.495 31.944 32.500 -0.102 0.000 0.713 65 K HN 0.381 nan 8.250 nan 0.000 0.442 66 L N 0.778 121.876 121.223 -0.208 0.000 2.093 66 L HA -0.186 4.154 4.340 0.001 0.000 0.208 66 L C 2.244 179.075 176.870 -0.066 0.000 1.085 66 L CA 1.274 55.994 54.840 -0.200 0.000 0.755 66 L CB -0.268 41.742 42.059 -0.081 0.000 0.904 66 L HN 0.237 nan 8.230 nan 0.000 0.435 67 E N -0.264 119.941 120.200 0.007 0.000 2.072 67 E HA -0.254 4.097 4.350 0.001 0.000 0.191 67 E C 2.251 178.831 176.600 -0.032 0.000 0.985 67 E CA 1.001 57.409 56.400 0.012 0.000 0.801 67 E CB -0.018 29.711 29.700 0.050 0.000 0.750 67 E HN 0.294 nan 8.360 nan 0.000 0.452 68 R N 0.341 120.820 120.500 -0.036 0.000 2.070 68 R HA -0.188 4.153 4.340 0.001 0.000 0.233 68 R C 2.252 178.536 176.300 -0.027 0.000 1.137 68 R CA 1.593 57.678 56.100 -0.025 0.000 0.945 68 R CB -0.456 29.839 30.300 -0.009 0.000 0.845 68 R HN 0.197 nan 8.270 nan 0.000 0.430 69 F N 0.743 120.581 119.950 -0.188 0.000 2.069 69 F HA -0.208 4.321 4.527 0.002 0.000 0.298 69 F C 1.857 177.647 175.800 -0.017 0.000 1.113 69 F CA 1.772 59.683 58.000 -0.148 0.000 1.214 69 F CB -0.288 38.419 39.000 -0.488 0.000 0.978 69 F HN -0.141 nan 8.300 nan 0.000 0.474 70 V N 0.326 120.057 119.914 -0.305 0.000 2.548 70 V HA -0.227 3.894 4.120 0.001 0.000 0.249 70 V C 2.364 178.335 176.094 -0.205 0.000 1.055 70 V CA 1.846 63.939 62.300 -0.345 0.000 1.065 70 V CB -0.778 30.948 31.823 -0.162 0.000 0.681 70 V HN 0.597 nan 8.190 nan 0.000 0.462 71 S N 0.044 115.665 115.700 -0.133 0.000 2.503 71 S HA 0.088 4.559 4.470 0.001 0.000 0.217 71 S C 1.911 176.474 174.600 -0.062 0.000 0.999 71 S CA 0.674 58.832 58.200 -0.070 0.000 0.914 71 S CB 0.182 63.356 63.200 -0.044 0.000 0.782 71 S HN 0.489 nan 8.310 nan 0.000 0.520 72 G N 0.062 108.806 108.800 -0.093 0.000 2.511 72 G HA2 0.013 3.974 3.960 0.001 0.000 0.217 72 G HA3 0.013 3.974 3.960 0.001 0.000 0.217 72 G C 0.268 175.102 174.900 -0.109 0.000 1.133 72 G CA -0.293 44.759 45.100 -0.080 0.000 0.792 72 G HN 0.543 nan 8.290 nan 0.000 0.539 73 Y N 1.968 122.077 120.300 -0.318 0.000 2.881 73 Y HA 0.125 4.675 4.550 0.001 0.000 0.335 73 Y C 0.517 176.328 175.900 -0.148 0.000 1.263 73 Y CA 0.377 58.279 58.100 -0.329 0.000 1.572 73 Y CB 0.381 38.552 38.460 -0.482 0.000 1.237 73 Y HN -0.068 nan 8.280 nan 0.000 0.568 74 K N 8.017 127.999 120.400 -0.696 0.000 2.292 74 K HA 0.289 4.610 4.320 0.001 0.000 0.270 74 K C -0.341 176.014 176.600 -0.408 0.000 1.062 74 K CA -0.277 55.766 56.287 -0.405 0.000 0.916 74 K CB 0.777 33.104 32.500 -0.288 0.000 1.166 74 K HN 0.680 nan 8.250 nan 0.000 0.458 75 M N 1.215 120.792 119.600 -0.038 0.000 2.114 75 M HA 0.160 4.641 4.480 0.001 0.000 0.280 75 M C 0.388 176.710 176.300 0.037 0.000 1.209 75 M CA -0.694 54.673 55.300 0.113 0.000 1.044 75 M CB 0.383 33.106 32.600 0.206 0.000 1.404 75 M HN 0.428 nan 8.290 nan 0.000 0.499 76 N N 1.757 120.492 118.700 0.059 0.000 2.412 76 N HA 0.027 4.768 4.740 0.001 0.000 0.258 76 N C -1.885 173.640 175.510 0.026 0.000 1.236 76 N CA -0.833 52.234 53.050 0.027 0.000 0.882 76 N CB 0.161 38.663 38.487 0.024 0.000 1.066 76 N HN 0.286 nan 8.380 nan 0.000 0.465 77 P HA -0.242 nan 4.420 nan 0.000 0.219 77 P C 0.973 178.289 177.300 0.026 0.000 1.153 77 P CA 1.878 64.985 63.100 0.012 0.000 0.865 77 P CB 0.196 31.896 31.700 0.001 0.000 0.788 78 K N -1.646 118.766 120.400 0.019 0.000 2.444 78 K HA 0.058 4.379 4.320 0.001 0.000 0.193 78 K C 1.112 177.752 176.600 0.067 0.000 1.024 78 K CA 0.489 56.795 56.287 0.032 0.000 1.077 78 K CB -0.036 32.462 32.500 -0.004 0.000 0.833 78 K HN 0.070 nan 8.250 nan 0.000 0.517 79 I N 0.998 121.623 120.570 0.092 0.000 3.565 79 I HA 0.102 4.272 4.170 0.001 0.000 0.287 79 I C 2.380 178.631 176.117 0.223 0.000 1.193 79 I CA 0.603 62.029 61.300 0.210 0.000 1.402 79 I CB -0.792 37.317 38.000 0.182 0.000 1.284 79 I HN 0.184 nan 8.210 nan 0.000 0.454 80 A N 1.021 123.925 122.820 0.139 0.000 1.948 80 A HA -0.217 4.104 4.320 0.001 0.000 0.220 80 A C 2.085 179.717 177.584 0.081 0.000 1.177 80 A CA 1.784 53.887 52.037 0.110 0.000 0.636 80 A CB -0.677 18.359 19.000 0.060 0.000 0.815 80 A HN 0.494 nan 8.150 nan 0.000 0.449 81 E N -0.638 119.597 120.200 0.059 0.000 2.338 81 E HA -0.110 4.241 4.350 0.001 0.000 0.197 81 E C 1.693 178.284 176.600 -0.014 0.000 1.007 81 E CA 0.945 57.356 56.400 0.019 0.000 0.849 81 E CB 0.024 29.729 29.700 0.008 0.000 0.774 81 E HN 0.575 nan 8.360 nan 0.000 0.506 82 K N -0.630 119.764 120.400 -0.010 0.000 2.350 82 K HA 0.116 4.436 4.320 0.001 0.000 0.196 82 K C 0.013 176.455 176.600 -0.262 0.000 1.084 82 K CA 0.407 56.573 56.287 -0.202 0.000 0.967 82 K CB 0.731 33.064 32.500 -0.279 0.000 0.950 82 K HN 0.050 nan 8.250 nan 0.000 0.512 83 Y N 0.665 121.050 120.300 0.141 0.000 2.499 83 Y HA 0.296 4.846 4.550 0.000 0.000 0.347 83 Y C -0.161 175.795 175.900 0.093 0.000 0.987 83 Y CA -1.368 56.810 58.100 0.130 0.000 1.044 83 Y CB 1.594 40.141 38.460 0.145 0.000 1.245 83 Y HN -0.151 nan 8.280 nan 0.000 0.461 84 N N 1.301 120.148 118.700 0.245 0.000 2.430 84 N HA 0.498 5.239 4.740 0.001 0.000 0.292 84 N C -1.306 174.290 175.510 0.143 0.000 1.051 84 N CA -0.388 52.756 53.050 0.156 0.000 0.917 84 N CB 2.208 40.764 38.487 0.116 0.000 1.164 84 N HN 0.258 nan 8.380 nan 0.000 0.484 85 V N 1.083 121.057 119.914 0.100 0.000 2.555 85 V HA 0.644 4.765 4.120 0.001 0.000 0.302 85 V C -0.134 175.980 176.094 0.035 0.000 1.038 85 V CA -0.578 61.761 62.300 0.064 0.000 0.887 85 V CB 1.567 33.401 31.823 0.019 0.000 0.991 85 V HN 0.869 nan 8.190 nan 0.000 0.434 86 S N 3.011 118.740 115.700 0.047 0.000 2.556 86 S HA 0.693 5.164 4.470 0.001 0.000 0.271 86 S C -1.102 173.415 174.600 -0.138 0.000 1.135 86 S CA -0.748 57.424 58.200 -0.046 0.000 0.858 86 S CB 1.773 64.973 63.200 -0.001 0.000 1.114 86 S HN 0.717 nan 8.310 nan 0.000 0.468 87 V N 3.435 123.159 119.914 -0.316 0.000 2.465 87 V HA 0.532 4.653 4.120 0.001 0.000 0.279 87 V C -0.975 174.619 176.094 -0.834 0.000 1.045 87 V CA -0.037 62.020 62.300 -0.404 0.000 0.938 87 V CB 0.727 32.347 31.823 -0.338 0.000 0.986 87 V HN 1.009 nan 8.190 nan 0.000 0.467 88 H N 5.810 124.622 119.070 -0.429 0.000 2.622 88 H HA 0.466 5.023 4.556 0.003 0.000 0.363 88 H C -1.481 173.433 175.328 -0.691 0.000 1.151 88 H CA -0.331 55.484 56.048 -0.389 0.000 1.184 88 H CB 1.878 31.625 29.762 -0.026 0.000 1.643 88 H HN 0.605 nan 8.280 nan 0.000 0.531 89 F N 0.886 120.917 119.950 0.135 0.000 2.445 89 F HA 0.156 4.684 4.527 0.001 0.000 0.348 89 F C 1.239 177.053 175.800 0.023 0.000 1.125 89 F CA -0.627 57.417 58.000 0.074 0.000 0.983 89 F CB 1.350 40.386 39.000 0.059 0.000 1.198 89 F HN 0.279 nan 8.300 nan 0.000 0.436 90 V N 1.972 121.935 119.914 0.082 0.000 2.343 90 V HA -0.186 3.935 4.120 0.001 0.000 0.247 90 V C 0.526 176.651 176.094 0.053 0.000 1.051 90 V CA 1.784 64.084 62.300 -0.000 0.000 1.036 90 V CB -0.258 31.502 31.823 -0.105 0.000 0.654 90 V HN 0.760 nan 8.190 nan 0.000 0.451 91 N N -0.027 118.726 118.700 0.089 0.000 2.491 91 N HA 0.162 4.903 4.740 0.001 0.000 0.274 91 N C 0.579 176.147 175.510 0.096 0.000 1.023 91 N CA -0.499 52.595 53.050 0.073 0.000 0.902 91 N CB 1.559 40.074 38.487 0.046 0.000 1.267 91 N HN 0.454 nan 8.380 nan 0.000 0.503 92 K N 1.597 122.034 120.400 0.063 0.000 2.555 92 K HA 0.058 4.379 4.320 0.001 0.000 0.193 92 K C 0.283 176.847 176.600 -0.061 0.000 1.032 92 K CA 0.979 57.254 56.287 -0.019 0.000 1.004 92 K CB 0.373 32.840 32.500 -0.056 0.000 0.804 92 K HN 0.280 nan 8.250 nan 0.000 0.496 93 E N 0.688 120.880 120.200 -0.014 0.000 2.481 93 E HA 0.114 4.465 4.350 0.001 0.000 0.198 93 E C -0.347 176.257 176.600 0.007 0.000 1.027 93 E CA 0.104 56.494 56.400 -0.016 0.000 0.900 93 E CB 0.614 30.309 29.700 -0.008 0.000 0.993 93 E HN 0.056 nan 8.360 nan 0.000 0.482 94 K N 0.667 121.087 120.400 0.034 0.000 3.122 94 K HA 0.200 4.521 4.320 0.001 0.000 0.193 94 K C -2.246 174.427 176.600 0.122 0.000 1.141 94 K CA -1.350 54.974 56.287 0.062 0.000 0.975 94 K CB 1.215 33.751 32.500 0.061 0.000 1.173 94 K HN 0.069 nan 8.250 nan 0.000 0.546 95 P HA -0.023 nan 4.420 nan 0.000 0.236 95 P C 0.826 178.344 177.300 0.364 0.000 1.177 95 P CA 0.382 63.609 63.100 0.211 0.000 0.773 95 P CB 0.433 32.043 31.700 -0.150 0.000 0.878 96 R N 0.714 121.358 120.500 0.239 0.000 2.241 96 R HA 0.040 4.381 4.340 0.001 0.000 0.224 96 R C 1.413 177.870 176.300 0.261 0.000 1.101 96 R CA 0.889 57.159 56.100 0.283 0.000 0.995 96 R CB -0.904 29.499 30.300 0.171 0.000 0.870 96 R HN 0.100 nan 8.270 nan 0.000 0.463 97 A N 1.111 124.051 122.820 0.199 0.000 3.056 97 A HA 0.216 4.536 4.320 0.001 0.000 0.274 97 A C -0.613 177.050 177.584 0.132 0.000 1.661 97 A CA -0.580 51.510 52.037 0.088 0.000 1.363 97 A CB -0.830 18.213 19.000 0.073 0.000 1.139 97 A HN 0.314 nan 8.150 nan 0.000 0.598 98 Y N -0.073 120.283 120.300 0.093 0.000 2.596 98 Y HA 0.823 5.373 4.550 0.001 0.000 0.326 98 Y C 0.340 176.219 175.900 -0.035 0.000 1.167 98 Y CA -0.930 57.140 58.100 -0.050 0.000 1.246 98 Y CB 0.878 39.277 38.460 -0.101 0.000 1.347 98 Y HN 0.374 nan 8.280 nan 0.000 0.515 99 S N 0.526 116.292 115.700 0.110 0.000 2.627 99 S HA 0.800 5.270 4.470 0.001 0.000 0.283 99 S C -1.610 173.180 174.600 0.317 0.000 1.127 99 S CA -1.034 57.310 58.200 0.241 0.000 0.863 99 S CB 1.512 64.874 63.200 0.270 0.000 1.121 99 S HN 0.756 nan 8.310 nan 0.000 0.479 100 L N 1.389 122.830 121.223 0.363 0.000 2.346 100 L HA 0.779 5.120 4.340 0.001 0.000 0.276 100 L C -1.129 175.921 176.870 0.299 0.000 1.006 100 L CA -1.021 53.976 54.840 0.262 0.000 0.817 100 L CB 1.974 44.131 42.059 0.165 0.000 1.272 100 L HN 0.521 nan 8.230 nan 0.000 0.421 101 V N 1.255 121.320 119.914 0.251 0.000 2.604 101 V HA 0.794 4.914 4.120 0.001 0.000 0.305 101 V C 0.173 176.347 176.094 0.133 0.000 1.043 101 V CA -0.446 61.960 62.300 0.178 0.000 0.888 101 V CB 1.937 33.791 31.823 0.053 0.000 0.995 101 V HN 0.879 nan 8.190 nan 0.000 0.429 102 G N 3.031 111.894 108.800 0.105 0.000 2.683 102 G HA2 0.706 4.667 3.960 0.001 0.000 0.299 102 G HA3 0.706 4.667 3.960 0.001 0.000 0.299 102 G C -1.137 173.824 174.900 0.101 0.000 1.432 102 G CA -0.488 44.660 45.100 0.079 0.000 0.978 102 G HN 1.101 nan 8.290 nan 0.000 0.513 103 V N 0.047 120.073 119.914 0.187 0.000 2.971 103 V HA 0.818 4.939 4.120 0.001 0.000 0.309 103 V C -2.938 173.357 176.094 0.334 0.000 1.130 103 V CA -2.886 59.553 62.300 0.231 0.000 0.964 103 V CB 2.266 34.169 31.823 0.132 0.000 1.029 103 V HN 0.495 nan 8.190 nan 0.000 0.427 104 P HA 0.178 nan 4.420 nan 0.000 0.266 104 P C -0.503 176.866 177.300 0.114 0.000 1.195 104 P CA 0.123 63.355 63.100 0.220 0.000 0.768 104 P CB 0.290 32.105 31.700 0.191 0.000 0.838 105 K N 0.969 121.395 120.400 0.044 0.000 2.355 105 K HA 0.169 4.490 4.320 0.001 0.000 0.270 105 K C 0.751 177.346 176.600 -0.008 0.000 1.003 105 K CA 0.029 56.328 56.287 0.019 0.000 0.957 105 K CB 0.206 32.701 32.500 -0.008 0.000 0.939 105 K HN 0.379 nan 8.250 nan 0.000 0.482 106 T N -0.046 114.506 114.554 -0.002 0.000 2.899 106 T HA 0.278 4.629 4.350 0.001 0.000 0.295 106 T C 1.176 175.853 174.700 -0.038 0.000 1.033 106 T CA 1.085 63.178 62.100 -0.012 0.000 1.084 106 T CB 0.377 69.245 68.868 -0.000 0.000 0.979 106 T HN 0.791 nan 8.240 nan 0.000 0.532 107 G N 2.255 111.029 108.800 -0.044 0.000 2.234 107 G HA2 -0.346 3.615 3.960 0.001 0.000 0.260 107 G HA3 -0.346 3.615 3.960 0.001 0.000 0.260 107 G C 1.100 175.934 174.900 -0.110 0.000 0.987 107 G CA 1.320 46.382 45.100 -0.063 0.000 0.625 107 G HN 1.194 nan 8.290 nan 0.000 0.532 108 T N -1.364 113.100 114.554 -0.151 0.000 3.072 108 T HA 0.362 4.713 4.350 0.001 0.000 0.266 108 T C 2.615 177.105 174.700 -0.349 0.000 1.127 108 T CA 1.674 63.598 62.100 -0.293 0.000 1.107 108 T CB -0.161 68.470 68.868 -0.394 0.000 0.910 108 T HN 2.272 nan 8.240 nan 0.000 0.513 109 G N 0.392 109.094 108.800 -0.164 0.000 2.155 109 G HA2 -0.247 3.714 3.960 0.001 0.000 0.257 109 G HA3 -0.247 3.714 3.960 0.001 0.000 0.257 109 G C -0.154 174.797 174.900 0.085 0.000 0.983 109 G CA 0.270 45.330 45.100 -0.067 0.000 0.676 109 G HN 0.568 nan 8.290 nan 0.000 0.528 110 Y N 0.237 120.509 120.300 -0.048 0.000 2.335 110 Y HA 0.599 5.149 4.550 -0.001 0.000 0.323 110 Y C 1.706 177.620 175.900 0.023 0.000 1.224 110 Y CA -0.404 57.680 58.100 -0.026 0.000 1.241 110 Y CB 1.735 40.151 38.460 -0.073 0.000 1.235 110 Y HN 0.262 nan 8.280 nan 0.000 0.492 111 T N -2.645 112.026 114.554 0.196 0.000 3.232 111 T HA 0.248 4.598 4.350 0.001 0.000 0.259 111 T C 0.514 175.285 174.700 0.119 0.000 0.987 111 T CA -0.275 61.901 62.100 0.128 0.000 1.096 111 T CB -0.505 68.413 68.868 0.083 0.000 1.131 111 T HN 0.308 nan 8.240 nan 0.000 0.445 112 L N 3.130 124.397 121.223 0.073 0.000 2.667 112 L HA 0.146 4.487 4.340 0.001 0.000 0.296 112 L C 0.105 177.050 176.870 0.125 0.000 1.252 112 L CA 0.229 55.109 54.840 0.067 0.000 0.891 112 L CB -0.119 41.947 42.059 0.012 0.000 1.141 112 L HN 0.442 nan 8.230 nan 0.000 0.501 113 S N 1.786 117.540 115.700 0.089 0.000 2.851 113 S HA 0.839 5.310 4.470 0.001 0.000 0.313 113 S C -0.760 173.884 174.600 0.073 0.000 1.163 113 S CA -0.689 57.563 58.200 0.087 0.000 0.850 113 S CB 2.510 65.774 63.200 0.106 0.000 1.245 113 S HN 0.317 nan 8.310 nan 0.000 0.558 114 V N 1.712 121.685 119.914 0.098 0.000 3.120 114 V HA 0.707 4.828 4.120 0.001 0.000 0.303 114 V C -1.769 174.481 176.094 0.260 0.000 1.238 114 V CA -0.672 61.718 62.300 0.151 0.000 1.008 114 V CB 2.133 34.019 31.823 0.104 0.000 1.064 114 V HN 0.978 nan 8.190 nan 0.000 0.434 115 W N 5.092 126.467 121.300 0.125 0.000 3.217 115 W HA 0.855 5.517 4.660 0.002 0.000 0.323 115 W C -1.784 174.878 176.519 0.238 0.000 1.216 115 W CA -1.132 56.285 57.345 0.119 0.000 1.194 115 W CB 1.915 31.373 29.460 -0.003 0.000 1.397 115 W HN 0.782 nan 8.180 nan 0.000 0.537 116 M N 2.853 122.709 119.600 0.427 0.000 2.470 116 M HA 0.461 4.941 4.480 0.001 0.000 0.285 116 M C -1.499 175.004 176.300 0.338 0.000 1.213 116 M CA -0.749 54.634 55.300 0.139 0.000 0.901 116 M CB 2.057 34.636 32.600 -0.034 0.000 1.718 116 M HN 0.288 nan 8.290 nan 0.000 0.469 117 N N 1.246 120.053 118.700 0.178 0.000 2.399 117 N HA 0.189 4.930 4.740 0.001 0.000 0.250 117 N C 0.796 176.256 175.510 -0.084 0.000 1.272 117 N CA 0.430 53.564 53.050 0.139 0.000 0.928 117 N CB 1.386 39.915 38.487 0.070 0.000 1.158 117 N HN 0.864 nan 8.380 nan 0.000 0.463 118 S N -1.275 114.228 115.700 -0.328 0.000 2.561 118 S HA -0.045 4.426 4.470 0.001 0.000 0.225 118 S C 1.332 175.797 174.600 -0.224 0.000 0.977 118 S CA 0.329 58.204 58.200 -0.543 0.000 0.926 118 S CB -0.421 62.137 63.200 -1.071 0.000 0.769 118 S HN 0.423 nan 8.310 nan 0.000 0.533 119 V N -2.459 117.382 119.914 -0.122 0.000 3.444 119 V HA 0.691 4.812 4.120 0.001 0.000 0.308 119 V C 1.268 177.331 176.094 -0.050 0.000 1.371 119 V CA -0.023 62.240 62.300 -0.062 0.000 1.141 119 V CB -0.920 30.883 31.823 -0.033 0.000 1.037 119 V HN 0.674 nan 8.190 nan 0.000 0.433 120 G N 0.420 109.182 108.800 -0.063 0.000 2.137 120 G HA2 -0.204 3.757 3.960 0.001 0.000 0.237 120 G HA3 -0.204 3.757 3.960 0.001 0.000 0.237 120 G C -0.378 174.468 174.900 -0.090 0.000 1.002 120 G CA 0.183 45.244 45.100 -0.065 0.000 0.702 120 G HN 0.616 nan 8.290 nan 0.000 0.515 121 D N 0.555 120.888 120.400 -0.111 0.000 2.308 121 D HA 0.539 5.180 4.640 0.001 0.000 0.251 121 D C 0.760 176.827 176.300 -0.389 0.000 1.127 121 D CA 1.048 54.901 54.000 -0.245 0.000 0.876 121 D CB 1.450 42.152 40.800 -0.163 0.000 1.176 121 D HN 0.529 nan 8.370 nan 0.000 0.446 122 G N 1.094 109.575 108.800 -0.532 0.000 2.495 122 G HA2 0.581 4.542 3.960 0.001 0.000 0.318 122 G HA3 0.581 4.542 3.960 0.001 0.000 0.318 122 G C -1.560 172.942 174.900 -0.663 0.000 1.257 122 G CA -0.528 44.398 45.100 -0.290 0.000 0.962 122 G HN 0.303 nan 8.290 nan 0.000 0.483 123 Y N 0.044 120.177 120.300 -0.279 0.000 2.504 123 Y HA 0.490 5.042 4.550 0.003 0.000 0.344 123 Y C 0.178 176.015 175.900 -0.105 0.000 1.023 123 Y CA -1.037 56.896 58.100 -0.278 0.000 1.020 123 Y CB 2.558 40.699 38.460 -0.532 0.000 1.282 123 Y HN 0.306 nan 8.280 nan 0.000 0.454 124 K N 2.138 122.590 120.400 0.087 0.000 2.206 124 K HA 0.767 5.088 4.320 0.001 0.000 0.264 124 K C -1.384 175.276 176.600 0.100 0.000 0.967 124 K CA -0.538 55.785 56.287 0.060 0.000 0.844 124 K CB 1.549 34.037 32.500 -0.019 0.000 1.099 124 K HN 0.584 nan 8.250 nan 0.000 0.441 125 c N 1.411 120.073 118.600 0.104 0.000 2.634 125 c HA 0.364 4.935 4.570 0.001 0.000 0.313 125 c C 1.541 175.675 174.090 0.074 0.000 1.198 125 c CA -0.893 55.503 56.329 0.112 0.000 1.605 125 c CB 1.280 43.882 42.510 0.152 0.000 2.196 125 c HN 0.921 nan 8.230 nan 0.000 0.486 126 R N 0.831 121.367 120.500 0.061 0.000 2.237 126 R HA 0.020 4.361 4.340 0.001 0.000 0.219 126 R C -0.340 175.987 176.300 0.046 0.000 1.080 126 R CA 1.130 57.256 56.100 0.044 0.000 0.995 126 R CB -0.134 30.188 30.300 0.036 0.000 0.875 126 R HN 0.957 nan 8.270 nan 0.000 0.462 127 D N -4.209 116.223 120.400 0.053 0.000 2.683 127 D HA 0.213 4.854 4.640 0.001 0.000 0.246 127 D C -0.073 176.257 176.300 0.050 0.000 1.238 127 D CA -0.287 53.744 54.000 0.052 0.000 0.759 127 D CB 0.530 41.352 40.800 0.037 0.000 1.349 127 D HN -0.159 nan 8.370 nan 0.000 0.426 128 A N 1.010 123.862 122.820 0.053 0.000 1.883 128 A HA 0.106 4.426 4.320 0.001 0.000 0.217 128 A C 2.237 179.816 177.584 -0.009 0.000 1.186 128 A CA 2.740 54.800 52.037 0.039 0.000 0.624 128 A CB -1.359 17.671 19.000 0.050 0.000 0.822 128 A HN 0.921 nan 8.150 nan 0.000 0.444 129 A N -0.049 122.764 122.820 -0.012 0.000 1.892 129 A HA -0.143 4.178 4.320 0.001 0.000 0.218 129 A C 2.442 179.987 177.584 -0.065 0.000 1.188 129 A CA 2.411 54.424 52.037 -0.040 0.000 0.631 129 A CB -1.016 17.970 19.000 -0.024 0.000 0.822 129 A HN 0.605 nan 8.150 nan 0.000 0.447 130 S N 0.453 116.134 115.700 -0.032 0.000 2.382 130 S HA 0.008 4.478 4.470 0.001 0.000 0.228 130 S C 2.230 176.794 174.600 -0.059 0.000 1.027 130 S CA 1.140 59.321 58.200 -0.031 0.000 0.991 130 S CB -0.627 62.586 63.200 0.022 0.000 0.823 130 S HN 0.837 nan 8.310 nan 0.000 0.469 131 A N 2.904 125.710 122.820 -0.024 0.000 1.851 131 A HA -0.139 4.182 4.320 0.001 0.000 0.216 131 A C 2.217 179.573 177.584 -0.381 0.000 1.195 131 A CA 1.320 53.326 52.037 -0.051 0.000 0.622 131 A CB -0.588 18.434 19.000 0.037 0.000 0.831 131 A HN 0.394 nan 8.150 nan 0.000 0.444 132 R N -0.541 119.767 120.500 -0.320 0.000 2.200 132 R HA -0.095 4.246 4.340 0.001 0.000 0.234 132 R C 2.032 178.043 176.300 -0.483 0.000 1.127 132 R CA 1.127 56.961 56.100 -0.444 0.000 0.989 132 R CB -0.446 29.697 30.300 -0.261 0.000 0.869 132 R HN 0.532 nan 8.270 nan 0.000 0.459 133 A N -0.152 122.446 122.820 -0.369 0.000 2.218 133 A HA -0.009 4.311 4.320 0.001 0.000 0.209 133 A C -0.239 177.153 177.584 -0.320 0.000 1.168 133 A CA 0.207 52.091 52.037 -0.255 0.000 0.804 133 A CB -0.257 18.652 19.000 -0.152 0.000 0.834 133 A HN 0.525 nan 8.150 nan 0.000 0.482 134 H N -1.679 116.984 119.070 -0.679 0.000 2.826 134 H HA -0.118 4.439 4.556 0.002 0.000 0.306 134 H C -0.344 174.649 175.328 -0.558 0.000 1.235 134 H CA 0.447 55.715 56.048 -1.300 0.000 1.150 134 H CB -2.085 26.903 29.762 -1.290 0.000 1.409 134 H HN 0.457 nan 8.280 nan 0.000 0.420 135 L N 0.430 121.570 121.223 -0.138 0.000 2.439 135 L HA 0.068 4.409 4.340 0.001 0.000 0.269 135 L C 1.298 178.215 176.870 0.078 0.000 1.179 135 L CA 0.671 55.519 54.840 0.012 0.000 0.828 135 L CB 0.645 42.710 42.059 0.011 0.000 1.106 135 L HN 0.455 nan 8.230 nan 0.000 0.467 136 E N 0.040 120.232 120.200 -0.013 0.000 2.601 136 E HA 0.094 4.445 4.350 0.001 0.000 0.219 136 E C -0.311 176.328 176.600 0.065 0.000 0.964 136 E CA -0.035 56.300 56.400 -0.108 0.000 1.050 136 E CB 1.042 30.708 29.700 -0.057 0.000 1.068 136 E HN 0.778 nan 8.360 nan 0.000 0.496 137 T N -2.044 112.546 114.554 0.060 0.000 2.883 137 T HA 0.525 4.876 4.350 0.001 0.000 0.301 137 T C -0.683 174.051 174.700 0.056 0.000 1.158 137 T CA -0.896 61.244 62.100 0.068 0.000 1.007 137 T CB 1.280 70.178 68.868 0.051 0.000 1.186 137 T HN -0.059 nan 8.240 nan 0.000 0.499 138 L N 2.957 124.211 121.223 0.052 0.000 2.260 138 L HA 0.661 5.001 4.340 0.001 0.000 0.289 138 L C 0.227 177.115 176.870 0.030 0.000 1.057 138 L CA -0.389 54.476 54.840 0.041 0.000 0.811 138 L CB 0.763 42.846 42.059 0.040 0.000 1.184 138 L HN 1.058 nan 8.230 nan 0.000 0.429 139 S N 0.044 115.759 115.700 0.024 0.000 2.567 139 S HA 0.462 4.933 4.470 0.001 0.000 0.270 139 S C 0.019 174.627 174.600 0.015 0.000 1.152 139 S CA -0.446 57.765 58.200 0.018 0.000 0.835 139 S CB 1.894 65.103 63.200 0.016 0.000 1.115 139 S HN 0.508 nan 8.310 nan 0.000 0.459 140 S N 1.027 116.734 115.700 0.012 0.000 3.382 140 S HA -0.126 4.345 4.470 0.001 0.000 0.293 140 S C 0.120 174.726 174.600 0.010 0.000 1.262 140 S CA 1.130 59.336 58.200 0.009 0.000 0.969 140 S CB -1.752 61.452 63.200 0.007 0.000 1.136 140 S HN 1.105 nan 8.310 nan 0.000 0.635 141 D N -1.982 118.426 120.400 0.013 0.000 3.090 141 D HA -0.170 4.471 4.640 0.001 0.000 0.215 141 D C 0.189 176.499 176.300 0.016 0.000 1.140 141 D CA 1.331 55.339 54.000 0.014 0.000 0.937 141 D CB -1.873 38.934 40.800 0.011 0.000 1.108 141 D HN 0.966 nan 8.370 nan 0.000 0.420 142 V N -4.634 115.290 119.914 0.017 0.000 3.139 142 V HA 0.997 5.118 4.120 0.001 0.000 0.310 142 V C 0.790 176.900 176.094 0.028 0.000 1.260 142 V CA 0.461 62.773 62.300 0.021 0.000 1.064 142 V CB 1.876 33.708 31.823 0.014 0.000 1.160 142 V HN 0.855 nan 8.190 nan 0.000 0.470 143 G N -1.423 107.397 108.800 0.034 0.000 2.434 143 G HA2 0.171 4.132 3.960 0.001 0.000 0.671 143 G HA3 0.171 4.132 3.960 0.001 0.000 0.671 143 G C -0.784 174.161 174.900 0.076 0.000 1.280 143 G CA -0.227 44.901 45.100 0.046 0.000 0.975 143 G HN 1.733 nan 8.290 nan 0.000 0.510 144 c N -0.097 118.563 118.600 0.099 0.000 2.994 144 c HA 0.933 5.504 4.570 0.001 0.000 0.304 144 c C -0.033 174.156 174.090 0.165 0.000 1.273 144 c CA -0.281 56.134 56.329 0.145 0.000 1.537 144 c CB 1.496 44.130 42.510 0.207 0.000 2.001 144 c HN 1.160 nan 8.230 nan 0.000 0.471 145 E N 1.030 121.347 120.200 0.194 0.000 2.392 145 E HA 0.758 5.108 4.350 0.001 0.000 0.269 145 E C -0.815 175.908 176.600 0.206 0.000 0.924 145 E CA -0.603 55.918 56.400 0.201 0.000 0.784 145 E CB 1.821 31.585 29.700 0.106 0.000 1.292 145 E HN 0.811 nan 8.360 nan 0.000 0.447 146 A N 1.153 124.026 122.820 0.087 0.000 2.366 146 A HA 0.624 4.945 4.320 0.001 0.000 0.249 146 A C -0.734 176.781 177.584 -0.115 0.000 1.084 146 A CA 0.051 51.959 52.037 -0.215 0.000 0.794 146 A CB 0.053 18.875 19.000 -0.295 0.000 1.034 146 A HN 0.541 nan 8.150 nan 0.000 0.491 147 F N 0.000 119.717 119.950 -0.388 0.000 2.286 147 F HA 0.000 4.527 4.527 0.001 0.000 0.279 147 F CA 0.000 57.788 58.000 -0.353 0.000 1.383 147 F CB 0.000 38.785 39.000 -0.359 0.000 1.145 147 F HN 0.000 nan 8.300 nan 0.000 0.574