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 2pvi_1_B DATA FIRST_RESID 2 DATA SEQUENCE SHPDLNKLLE LWPHIQEYQD LALKHGINDI FQDNGGKLLQ VLLITGLTVL DATA SEQUENCE PGRAGNDAVD NAGQEYELKS INIDLTKGFS THHHMNPVII AKARQVPWIF DATA SEQUENCE AIYRGIAIEA IYRLEPKDLE FYYDKWERKW YSDGHKDINN PKIPVKYVME DATA SEQUENCE HGTKIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.615 174.600 0.025 0.000 1.055 2 S CA 0.000 58.208 58.200 0.013 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 3 H N 2.218 121.273 119.070 -0.024 0.000 2.582 3 H HA 0.268 4.797 4.556 -0.046 0.000 0.345 3 H C -2.015 173.304 175.328 -0.016 0.000 1.104 3 H CA -1.304 54.733 56.048 -0.019 0.000 1.390 3 H CB 1.287 31.038 29.762 -0.019 0.000 1.461 3 H HN 0.236 nan 8.280 nan 0.000 0.551 4 P HA -0.112 nan 4.420 nan 0.000 0.221 4 P C 0.678 178.060 177.300 0.136 0.000 1.145 4 P CA 0.979 64.053 63.100 -0.044 0.000 0.795 4 P CB 0.348 31.962 31.700 -0.144 0.000 0.775 5 D N -1.380 119.271 120.400 0.420 0.000 2.371 5 D HA -0.073 4.539 4.640 -0.046 0.000 0.221 5 D C 1.660 178.024 176.300 0.108 0.000 0.986 5 D CA 0.351 54.483 54.000 0.220 0.000 0.899 5 D CB -0.446 40.424 40.800 0.117 0.000 0.902 5 D HN 0.073 nan 8.370 nan 0.000 0.530 6 L N 0.833 122.117 121.223 0.102 0.000 2.187 6 L HA -0.146 4.167 4.340 -0.046 0.000 0.213 6 L C 1.493 178.380 176.870 0.029 0.000 1.100 6 L CA 1.499 56.361 54.840 0.037 0.000 0.765 6 L CB -0.585 41.484 42.059 0.017 0.000 0.904 6 L HN -0.121 nan 8.230 nan 0.000 0.437 7 N N -0.321 118.403 118.700 0.039 0.000 2.166 7 N HA -0.162 4.551 4.740 -0.046 0.000 0.186 7 N C 1.667 177.206 175.510 0.048 0.000 1.019 7 N CA 1.314 54.384 53.050 0.034 0.000 0.856 7 N CB -0.030 38.475 38.487 0.030 0.000 0.993 7 N HN 0.432 nan 8.380 nan 0.000 0.426 8 K N 0.143 120.577 120.400 0.057 0.000 2.062 8 K HA -0.040 4.252 4.320 -0.046 0.000 0.205 8 K C 1.974 178.628 176.600 0.090 0.000 1.051 8 K CA 0.597 56.924 56.287 0.067 0.000 0.941 8 K CB -0.237 32.299 32.500 0.060 0.000 0.719 8 K HN 0.158 nan 8.250 nan 0.000 0.440 9 L N 1.360 122.636 121.223 0.088 0.000 2.042 9 L HA -0.179 4.134 4.340 -0.046 0.000 0.210 9 L C 2.128 179.108 176.870 0.184 0.000 1.076 9 L CA 1.049 55.971 54.840 0.138 0.000 0.749 9 L CB -0.161 41.942 42.059 0.075 0.000 0.893 9 L HN 0.171 nan 8.230 nan 0.000 0.432 10 L N -0.032 121.249 121.223 0.097 0.000 2.083 10 L HA -0.231 4.082 4.340 -0.046 0.000 0.209 10 L C 2.485 179.433 176.870 0.131 0.000 1.083 10 L CA 1.873 56.767 54.840 0.091 0.000 0.752 10 L CB -1.004 41.073 42.059 0.030 0.000 0.899 10 L HN 0.469 nan 8.230 nan 0.000 0.433 11 E N -0.609 119.656 120.200 0.108 0.000 2.107 11 E HA -0.182 4.141 4.350 -0.046 0.000 0.191 11 E C 2.286 178.950 176.600 0.105 0.000 0.982 11 E CA 0.747 57.202 56.400 0.090 0.000 0.809 11 E CB 0.017 29.766 29.700 0.081 0.000 0.756 11 E HN 0.442 nan 8.360 nan 0.000 0.459 12 L N 0.060 121.380 121.223 0.161 0.000 2.313 12 L HA -0.063 4.250 4.340 -0.046 0.000 0.214 12 L C 2.281 179.241 176.870 0.150 0.000 1.119 12 L CA 0.221 55.171 54.840 0.184 0.000 0.809 12 L CB -0.309 41.858 42.059 0.179 0.000 0.933 12 L HN 0.369 nan 8.230 nan 0.000 0.449 13 W N 2.950 124.262 121.300 0.019 0.000 2.290 13 W HA -0.216 4.417 4.660 -0.045 0.000 0.323 13 W C -0.413 176.105 176.519 -0.002 0.000 1.260 13 W CA 2.273 59.632 57.345 0.023 0.000 1.266 13 W CB -1.343 28.127 29.460 0.018 0.000 1.149 13 W HN 0.149 nan 8.180 nan 0.000 0.482 14 P HA -0.207 nan 4.420 nan 0.000 0.217 14 P C 0.761 177.941 177.300 -0.200 0.000 1.148 14 P CA 2.065 65.071 63.100 -0.156 0.000 0.828 14 P CB -0.536 31.053 31.700 -0.185 0.000 0.783 15 H N -0.864 118.157 119.070 -0.081 0.000 2.395 15 H HA -0.011 4.517 4.556 -0.046 0.000 0.299 15 H C 2.136 177.382 175.328 -0.135 0.000 1.070 15 H CA 0.395 56.396 56.048 -0.077 0.000 1.356 15 H CB -0.173 29.560 29.762 -0.048 0.000 1.401 15 H HN 0.014 nan 8.280 nan 0.000 0.524 16 I N 0.795 121.263 120.570 -0.169 0.000 2.252 16 I HA -0.210 3.932 4.170 -0.046 0.000 0.245 16 I C 2.371 178.294 176.117 -0.325 0.000 1.102 16 I CA 1.182 62.291 61.300 -0.319 0.000 1.385 16 I CB -0.941 36.644 38.000 -0.692 0.000 1.064 16 I HN 0.303 nan 8.210 nan 0.000 0.414 17 Q N 1.440 120.987 119.800 -0.422 0.000 2.124 17 Q HA -0.188 4.124 4.340 -0.046 0.000 0.202 17 Q C 2.036 177.974 176.000 -0.103 0.000 0.977 17 Q CA 1.616 57.271 55.803 -0.246 0.000 0.850 17 Q CB -0.131 28.501 28.738 -0.177 0.000 0.901 17 Q HN 0.501 nan 8.270 nan 0.000 0.429 18 E N -1.213 118.955 120.200 -0.054 0.000 2.077 18 E HA -0.218 4.104 4.350 -0.046 0.000 0.193 18 E C 1.687 178.292 176.600 0.008 0.000 0.989 18 E CA 1.199 57.599 56.400 0.001 0.000 0.800 18 E CB -0.297 29.436 29.700 0.055 0.000 0.746 18 E HN 0.435 nan 8.360 nan 0.000 0.452 19 Y N 1.662 121.901 120.300 -0.102 0.000 2.181 19 Y HA -0.280 4.242 4.550 -0.046 0.000 0.288 19 Y C 2.518 178.334 175.900 -0.139 0.000 1.146 19 Y CA 1.990 60.022 58.100 -0.114 0.000 1.164 19 Y CB -0.053 38.328 38.460 -0.132 0.000 0.982 19 Y HN -0.008 nan 8.280 nan 0.000 0.515 20 Q N 0.491 120.234 119.800 -0.095 0.000 2.167 20 Q HA -0.165 4.147 4.340 -0.046 0.000 0.202 20 Q C 1.574 177.489 176.000 -0.142 0.000 0.970 20 Q CA 2.147 57.852 55.803 -0.162 0.000 0.855 20 Q CB -0.385 28.263 28.738 -0.150 0.000 0.911 20 Q HN 0.446 nan 8.270 nan 0.000 0.438 21 D N -0.359 119.979 120.400 -0.104 0.000 2.117 21 D HA -0.138 4.474 4.640 -0.046 0.000 0.198 21 D C 1.744 177.993 176.300 -0.085 0.000 0.982 21 D CA 0.828 54.783 54.000 -0.075 0.000 0.828 21 D CB -0.155 40.617 40.800 -0.047 0.000 0.967 21 D HN 0.259 nan 8.370 nan 0.000 0.464 22 L N 1.027 122.176 121.223 -0.124 0.000 2.046 22 L HA -0.071 4.241 4.340 -0.046 0.000 0.208 22 L C 2.180 178.995 176.870 -0.092 0.000 1.077 22 L CA 1.547 56.322 54.840 -0.109 0.000 0.747 22 L CB -0.717 41.217 42.059 -0.209 0.000 0.896 22 L HN -0.048 nan 8.230 nan 0.000 0.432 23 A N -1.072 121.605 122.820 -0.239 0.000 1.902 23 A HA -0.183 4.110 4.320 -0.046 0.000 0.217 23 A C 2.186 179.724 177.584 -0.077 0.000 1.181 23 A CA 1.724 53.642 52.037 -0.198 0.000 0.623 23 A CB -0.904 17.929 19.000 -0.278 0.000 0.818 23 A HN 0.391 nan 8.150 nan 0.000 0.443 24 L N 0.194 121.367 121.223 -0.083 0.000 2.079 24 L HA -0.162 4.151 4.340 -0.046 0.000 0.210 24 L C 2.365 179.203 176.870 -0.054 0.000 1.081 24 L CA 2.417 57.221 54.840 -0.060 0.000 0.752 24 L CB -0.599 41.425 42.059 -0.058 0.000 0.896 24 L HN 0.538 nan 8.230 nan 0.000 0.433 25 K N -1.605 118.762 120.400 -0.056 0.000 2.209 25 K HA -0.163 4.130 4.320 -0.046 0.000 0.204 25 K C 1.071 177.532 176.600 -0.232 0.000 1.048 25 K CA 1.163 57.373 56.287 -0.128 0.000 0.940 25 K CB -0.100 32.320 32.500 -0.133 0.000 0.729 25 K HN 0.513 nan 8.250 nan 0.000 0.451 26 H N -0.975 118.043 119.070 -0.088 0.000 2.507 26 H HA 0.127 4.654 4.556 -0.047 0.000 0.294 26 H C 0.611 175.897 175.328 -0.070 0.000 1.064 26 H CA 0.520 56.521 56.048 -0.078 0.000 1.138 26 H CB 0.834 30.540 29.762 -0.093 0.000 1.515 26 H HN 0.550 nan 8.280 nan 0.000 0.547 27 G N 1.558 110.355 108.800 -0.006 0.000 2.143 27 G HA2 -0.270 3.663 3.960 -0.046 0.000 0.249 27 G HA3 -0.270 3.663 3.960 -0.046 0.000 0.249 27 G C 0.174 175.062 174.900 -0.020 0.000 0.981 27 G CA -0.046 45.044 45.100 -0.016 0.000 0.665 27 G HN 0.370 nan 8.290 nan 0.000 0.528 28 I N 0.941 121.494 120.570 -0.028 0.000 2.330 28 I HA 0.274 4.417 4.170 -0.046 0.000 0.289 28 I C 1.007 177.090 176.117 -0.057 0.000 1.001 28 I CA -1.016 60.256 61.300 -0.047 0.000 1.193 28 I CB 1.323 39.282 38.000 -0.067 0.000 1.345 28 I HN -0.095 nan 8.210 nan 0.000 0.461 29 N N 3.074 121.747 118.700 -0.045 0.000 2.270 29 N HA -0.070 4.643 4.740 -0.046 0.000 0.181 29 N C 0.057 175.538 175.510 -0.048 0.000 1.016 29 N CA 1.139 54.165 53.050 -0.039 0.000 0.870 29 N CB 0.089 38.562 38.487 -0.022 0.000 0.979 29 N HN 0.543 nan 8.380 nan 0.000 0.431 30 D N -0.389 119.977 120.400 -0.056 0.000 2.602 30 D HA 0.134 4.747 4.640 -0.046 0.000 0.245 30 D C 1.012 177.243 176.300 -0.115 0.000 1.325 30 D CA -0.387 53.573 54.000 -0.067 0.000 0.952 30 D CB 1.186 41.985 40.800 -0.002 0.000 1.317 30 D HN 0.055 nan 8.370 nan 0.000 0.577 31 I N -0.315 120.100 120.570 -0.259 0.000 2.830 31 I HA 0.044 4.187 4.170 -0.046 0.000 0.263 31 I C 0.614 176.593 176.117 -0.229 0.000 1.230 31 I CA 0.535 61.660 61.300 -0.292 0.000 1.480 31 I CB -0.254 37.515 38.000 -0.383 0.000 1.095 31 I HN 0.045 nan 8.210 nan 0.000 0.455 32 F N 1.840 121.809 119.950 0.032 0.000 2.692 32 F HA 0.388 4.888 4.527 -0.045 0.000 0.303 32 F C 0.776 176.581 175.800 0.009 0.000 1.114 32 F CA -0.283 57.730 58.000 0.022 0.000 1.361 32 F CB -0.560 38.464 39.000 0.039 0.000 1.063 32 F HN 0.205 nan 8.300 nan 0.000 0.550 33 Q N -0.743 119.135 119.800 0.130 0.000 2.456 33 Q HA 0.231 4.544 4.340 -0.046 0.000 0.283 33 Q C -0.555 175.464 176.000 0.032 0.000 1.084 33 Q CA -0.948 54.901 55.803 0.076 0.000 0.801 33 Q CB 2.143 30.917 28.738 0.060 0.000 1.434 33 Q HN 0.004 nan 8.270 nan 0.000 0.419 34 D N 1.648 122.058 120.400 0.018 0.000 2.737 34 D HA -0.219 4.394 4.640 -0.046 0.000 0.233 34 D C -0.379 175.916 176.300 -0.008 0.000 1.155 34 D CA 1.038 55.036 54.000 -0.002 0.000 0.667 34 D CB -0.913 39.880 40.800 -0.012 0.000 1.060 34 D HN 0.721 nan 8.370 nan 0.000 0.427 35 N N -2.330 116.367 118.700 -0.004 0.000 2.741 35 N HA -0.216 4.497 4.740 -0.046 0.000 0.251 35 N C 1.432 176.927 175.510 -0.026 0.000 1.112 35 N CA 1.135 54.170 53.050 -0.025 0.000 0.750 35 N CB -1.378 37.089 38.487 -0.033 0.000 1.119 35 N HN 0.592 nan 8.380 nan 0.000 0.561 36 G N 0.226 109.016 108.800 -0.016 0.000 2.513 36 G HA2 -0.253 3.679 3.960 -0.046 0.000 0.219 36 G HA3 -0.253 3.679 3.960 -0.046 0.000 0.219 36 G C 1.537 176.422 174.900 -0.024 0.000 1.160 36 G CA 1.533 46.614 45.100 -0.031 0.000 0.767 36 G HN 0.517 nan 8.290 nan 0.000 0.571 37 G N 0.094 108.899 108.800 0.008 0.000 2.443 37 G HA2 -0.075 3.858 3.960 -0.046 0.000 0.219 37 G HA3 -0.075 3.858 3.960 -0.046 0.000 0.219 37 G C 1.826 176.784 174.900 0.097 0.000 1.131 37 G CA 1.113 46.286 45.100 0.120 0.000 0.775 37 G HN 0.513 nan 8.290 nan 0.000 0.547 38 K N -0.699 119.690 120.400 -0.018 0.000 2.166 38 K HA 0.204 4.496 4.320 -0.046 0.000 0.201 38 K C 2.217 178.848 176.600 0.052 0.000 1.052 38 K CA 0.175 56.431 56.287 -0.051 0.000 0.969 38 K CB -0.201 32.096 32.500 -0.337 0.000 0.761 38 K HN 0.205 nan 8.250 nan 0.000 0.459 39 L N 1.710 122.940 121.223 0.011 0.000 2.081 39 L HA -0.176 4.136 4.340 -0.046 0.000 0.212 39 L C 2.012 178.869 176.870 -0.021 0.000 1.080 39 L CA 1.380 56.222 54.840 0.005 0.000 0.754 39 L CB -0.455 41.593 42.059 -0.019 0.000 0.893 39 L HN 0.116 nan 8.230 nan 0.000 0.433 40 L N -0.485 120.712 121.223 -0.043 0.000 2.042 40 L HA -0.258 4.055 4.340 -0.046 0.000 0.210 40 L C 2.574 179.382 176.870 -0.104 0.000 1.076 40 L CA 2.244 57.014 54.840 -0.117 0.000 0.749 40 L CB -0.846 41.092 42.059 -0.203 0.000 0.893 40 L HN 0.571 nan 8.230 nan 0.000 0.432 41 Q N -1.125 118.670 119.800 -0.008 0.000 2.050 41 Q HA -0.184 4.128 4.340 -0.046 0.000 0.202 41 Q C 2.090 178.054 176.000 -0.061 0.000 0.980 41 Q CA 2.441 58.242 55.803 -0.003 0.000 0.840 41 Q CB -0.098 28.703 28.738 0.105 0.000 0.898 41 Q HN 0.470 nan 8.270 nan 0.000 0.424 42 V N 1.045 120.945 119.914 -0.022 0.000 2.343 42 V HA -0.287 3.805 4.120 -0.046 0.000 0.247 42 V C 2.307 178.343 176.094 -0.095 0.000 1.051 42 V CA 1.580 63.841 62.300 -0.064 0.000 1.036 42 V CB -0.544 31.276 31.823 -0.005 0.000 0.654 42 V HN 0.403 nan 8.190 nan 0.000 0.451 43 L N -0.812 120.358 121.223 -0.089 0.000 2.046 43 L HA -0.168 4.145 4.340 -0.046 0.000 0.208 43 L C 2.389 179.190 176.870 -0.115 0.000 1.077 43 L CA 1.470 56.254 54.840 -0.094 0.000 0.747 43 L CB -0.510 41.497 42.059 -0.088 0.000 0.896 43 L HN 0.301 nan 8.230 nan 0.000 0.432 44 L N -0.651 120.478 121.223 -0.156 0.000 2.141 44 L HA -0.182 4.131 4.340 -0.046 0.000 0.209 44 L C 2.438 179.240 176.870 -0.112 0.000 1.094 44 L CA 1.143 55.890 54.840 -0.155 0.000 0.763 44 L CB -0.287 41.658 42.059 -0.189 0.000 0.908 44 L HN 0.244 nan 8.230 nan 0.000 0.437 45 I N -0.173 120.316 120.570 -0.136 0.000 2.233 45 I HA -0.233 3.910 4.170 -0.046 0.000 0.243 45 I C 2.712 178.772 176.117 -0.096 0.000 1.093 45 I CA 1.869 63.082 61.300 -0.146 0.000 1.380 45 I CB -0.364 37.454 38.000 -0.302 0.000 1.067 45 I HN 0.371 nan 8.210 nan 0.000 0.413 46 T N -2.007 112.485 114.554 -0.103 0.000 2.985 46 T HA 0.106 4.428 4.350 -0.046 0.000 0.266 46 T C 1.644 176.304 174.700 -0.066 0.000 1.076 46 T CA 0.776 62.824 62.100 -0.086 0.000 1.135 46 T CB 0.105 68.900 68.868 -0.121 0.000 0.890 46 T HN 0.549 nan 8.240 nan 0.000 0.480 47 G N 1.092 109.859 108.800 -0.056 0.000 2.157 47 G HA2 -0.187 3.746 3.960 -0.046 0.000 0.248 47 G HA3 -0.187 3.746 3.960 -0.046 0.000 0.248 47 G C -0.055 174.834 174.900 -0.018 0.000 0.979 47 G CA 0.129 45.213 45.100 -0.027 0.000 0.650 47 G HN 0.640 nan 8.290 nan 0.000 0.529 48 L N 0.996 122.194 121.223 -0.040 0.000 2.453 48 L HA 0.676 4.988 4.340 -0.046 0.000 0.261 48 L C 1.169 178.044 176.870 0.009 0.000 1.179 48 L CA 0.279 55.105 54.840 -0.022 0.000 0.813 48 L CB 1.241 43.260 42.059 -0.067 0.000 1.110 48 L HN 0.415 nan 8.230 nan 0.000 0.466 49 T N -1.126 113.446 114.554 0.030 0.000 2.900 49 T HA 0.606 4.928 4.350 -0.046 0.000 0.295 49 T C -0.460 174.257 174.700 0.030 0.000 1.044 49 T CA -0.857 61.265 62.100 0.037 0.000 0.995 49 T CB 1.733 70.621 68.868 0.034 0.000 1.072 49 T HN 0.430 nan 8.240 nan 0.000 0.473 50 V N 1.958 121.886 119.914 0.022 0.000 2.686 50 V HA 0.704 4.796 4.120 -0.046 0.000 0.295 50 V C 0.217 176.314 176.094 0.005 0.000 1.057 50 V CA -1.142 61.164 62.300 0.010 0.000 1.012 50 V CB 0.403 32.227 31.823 0.001 0.000 1.006 50 V HN 1.026 nan 8.190 nan 0.000 0.477 51 L N 2.505 123.729 121.223 0.002 0.000 2.290 51 L HA 0.656 4.968 4.340 -0.046 0.000 0.284 51 L C -2.137 174.729 176.870 -0.008 0.000 1.078 51 L CA -1.881 52.958 54.840 -0.002 0.000 0.815 51 L CB 0.711 42.770 42.059 -0.000 0.000 1.162 51 L HN 0.432 nan 8.230 nan 0.000 0.435 52 P HA 0.057 nan 4.420 nan 0.000 0.268 52 P C 0.664 177.957 177.300 -0.011 0.000 1.204 52 P CA 0.691 63.783 63.100 -0.013 0.000 0.768 52 P CB 1.110 32.801 31.700 -0.015 0.000 0.842 53 G N 2.741 111.534 108.800 -0.012 0.000 2.298 53 G HA2 -0.241 3.692 3.960 -0.046 0.000 0.287 53 G HA3 -0.241 3.692 3.960 -0.046 0.000 0.287 53 G C 0.251 175.145 174.900 -0.011 0.000 1.075 53 G CA 0.171 45.264 45.100 -0.010 0.000 0.960 53 G HN 0.929 nan 8.290 nan 0.000 0.502 54 R N -0.892 119.601 120.500 -0.012 0.000 2.553 54 R HA 0.809 5.121 4.340 -0.046 0.000 0.263 54 R C 0.201 176.492 176.300 -0.016 0.000 1.066 54 R CA -0.298 55.794 56.100 -0.014 0.000 1.135 54 R CB 1.190 31.481 30.300 -0.015 0.000 1.148 54 R HN 0.881 nan 8.270 nan 0.000 0.558 55 A N 1.114 123.923 122.820 -0.018 0.000 2.394 55 A HA 0.592 4.884 4.320 -0.046 0.000 0.333 55 A C 0.494 178.061 177.584 -0.028 0.000 1.397 55 A CA 0.021 52.047 52.037 -0.018 0.000 0.884 55 A CB -0.194 18.798 19.000 -0.013 0.000 1.147 55 A HN 1.217 nan 8.150 nan 0.000 0.505 56 G N 2.062 110.844 108.800 -0.031 0.000 2.632 56 G HA2 -0.210 3.723 3.960 -0.046 0.000 0.224 56 G HA3 -0.210 3.723 3.960 -0.046 0.000 0.224 56 G C -0.260 174.608 174.900 -0.054 0.000 1.341 56 G CA -0.316 44.757 45.100 -0.046 0.000 0.880 56 G HN 0.782 nan 8.290 nan 0.000 0.566 57 N N 2.074 120.730 118.700 -0.073 0.000 3.178 57 N HA 0.398 5.110 4.740 -0.046 0.000 0.300 57 N C -0.736 174.723 175.510 -0.086 0.000 1.242 57 N CA 0.263 53.268 53.050 -0.074 0.000 1.192 57 N CB 0.351 38.791 38.487 -0.079 0.000 1.463 57 N HN 0.496 nan 8.380 nan 0.000 0.539 58 D N 0.035 120.399 120.400 -0.060 0.000 2.248 58 D HA 0.718 5.331 4.640 -0.046 0.000 0.246 58 D C -0.584 175.714 176.300 -0.003 0.000 1.027 58 D CA -0.432 53.542 54.000 -0.042 0.000 0.853 58 D CB 1.624 42.398 40.800 -0.043 0.000 1.243 58 D HN 0.313 nan 8.370 nan 0.000 0.462 59 A N 1.065 123.909 122.820 0.041 0.000 2.486 59 A HA 0.847 5.140 4.320 -0.046 0.000 0.289 59 A C -1.089 176.581 177.584 0.142 0.000 1.176 59 A CA -0.649 51.428 52.037 0.066 0.000 0.757 59 A CB 1.377 20.403 19.000 0.043 0.000 1.337 59 A HN 0.565 nan 8.150 nan 0.000 0.423 60 V N -1.096 118.896 119.914 0.131 0.000 3.007 60 V HA 0.798 4.891 4.120 -0.046 0.000 0.311 60 V C -1.009 175.183 176.094 0.162 0.000 1.120 60 V CA -0.662 61.735 62.300 0.162 0.000 0.980 60 V CB 1.744 33.612 31.823 0.075 0.000 1.033 60 V HN 1.070 nan 8.190 nan 0.000 0.429 61 D N 1.616 122.142 120.400 0.210 0.000 2.529 61 D HA 0.272 4.884 4.640 -0.046 0.000 0.273 61 D C 0.969 177.324 176.300 0.092 0.000 1.197 61 D CA -0.287 53.805 54.000 0.153 0.000 1.070 61 D CB 0.246 41.177 40.800 0.219 0.000 1.134 61 D HN 0.619 nan 8.370 nan 0.000 0.590 62 N N -0.659 118.082 118.700 0.068 0.000 2.585 62 N HA -0.131 4.582 4.740 -0.046 0.000 0.188 62 N C 0.835 176.370 175.510 0.042 0.000 1.102 62 N CA 1.035 54.112 53.050 0.046 0.000 0.920 62 N CB -0.433 38.075 38.487 0.036 0.000 0.963 62 N HN 0.472 nan 8.380 nan 0.000 0.447 63 A N -1.371 121.481 122.820 0.053 0.000 2.431 63 A HA 0.618 4.910 4.320 -0.046 0.000 0.239 63 A C 1.513 179.114 177.584 0.028 0.000 1.230 63 A CA 0.257 52.317 52.037 0.038 0.000 0.928 63 A CB -0.134 18.891 19.000 0.042 0.000 1.006 63 A HN 0.505 nan 8.150 nan 0.000 0.520 64 G N -0.694 108.126 108.800 0.033 0.000 2.175 64 G HA2 -0.258 3.674 3.960 -0.046 0.000 0.244 64 G HA3 -0.258 3.674 3.960 -0.046 0.000 0.244 64 G C 0.262 175.160 174.900 -0.003 0.000 0.982 64 G CA 0.405 45.515 45.100 0.017 0.000 0.641 64 G HN 0.809 nan 8.290 nan 0.000 0.527 65 Q N 1.229 121.023 119.800 -0.010 0.000 2.332 65 Q HA 0.548 4.860 4.340 -0.046 0.000 0.263 65 Q C 0.280 176.176 176.000 -0.173 0.000 0.979 65 Q CA 0.173 55.907 55.803 -0.114 0.000 0.885 65 Q CB 0.543 29.188 28.738 -0.155 0.000 1.218 65 Q HN 0.539 nan 8.270 nan 0.000 0.405 66 E N 2.844 122.901 120.200 -0.239 0.000 2.242 66 E HA 0.328 4.651 4.350 -0.046 0.000 0.275 66 E C -1.281 175.098 176.600 -0.368 0.000 1.002 66 E CA -0.512 55.783 56.400 -0.175 0.000 0.841 66 E CB 0.602 30.250 29.700 -0.087 0.000 1.109 66 E HN 0.654 nan 8.360 nan 0.000 0.394 67 Y N 1.065 121.359 120.300 -0.010 0.000 2.545 67 Y HA 0.282 4.865 4.550 0.055 0.000 0.348 67 Y C -0.568 175.261 175.900 -0.119 0.000 1.002 67 Y CA -1.047 57.037 58.100 -0.026 0.000 1.039 67 Y CB 1.976 40.426 38.460 -0.017 0.000 1.271 67 Y HN 0.464 nan 8.280 nan 0.000 0.467 68 E N 1.767 121.932 120.200 -0.058 0.000 2.133 68 E HA 0.526 4.849 4.350 -0.046 0.000 0.274 68 E C -2.055 174.303 176.600 -0.403 0.000 0.930 68 E CA -0.470 55.691 56.400 -0.397 0.000 0.770 68 E CB 0.743 29.854 29.700 -0.981 0.000 1.104 68 E HN 0.474 nan 8.360 nan 0.000 0.403 69 L N 5.067 126.111 121.223 -0.299 0.000 2.296 69 L HA 0.487 4.799 4.340 -0.046 0.000 0.286 69 L C -0.278 176.450 176.870 -0.237 0.000 1.023 69 L CA -0.438 54.262 54.840 -0.233 0.000 0.812 69 L CB 1.136 43.128 42.059 -0.112 0.000 1.223 69 L HN 0.385 nan 8.230 nan 0.000 0.421 70 K N 1.985 122.248 120.400 -0.228 0.000 2.328 70 K HA 0.799 5.092 4.320 -0.046 0.000 0.246 70 K C -0.956 175.773 176.600 0.215 0.000 0.955 70 K CA -0.727 55.531 56.287 -0.048 0.000 0.817 70 K CB 2.241 34.681 32.500 -0.100 0.000 1.208 70 K HN 0.422 nan 8.250 nan 0.000 0.432 71 S N 0.823 116.729 115.700 0.343 0.000 2.569 71 S HA 0.666 5.108 4.470 -0.046 0.000 0.280 71 S C -0.970 173.844 174.600 0.356 0.000 1.111 71 S CA -0.785 57.669 58.200 0.425 0.000 0.887 71 S CB 1.721 65.073 63.200 0.254 0.000 1.095 71 S HN 0.601 nan 8.310 nan 0.000 0.476 72 I N 2.060 122.787 120.570 0.262 0.000 2.802 72 I HA 0.448 4.590 4.170 -0.046 0.000 0.298 72 I C -1.696 174.449 176.117 0.046 0.000 1.176 72 I CA -0.665 60.607 61.300 -0.047 0.000 1.025 72 I CB 2.067 39.677 38.000 -0.651 0.000 1.243 72 I HN 0.579 nan 8.210 nan 0.000 0.424 73 N N 6.351 125.048 118.700 -0.005 0.000 2.589 73 N HA 0.169 4.881 4.740 -0.046 0.000 0.232 73 N C 0.430 175.939 175.510 -0.002 0.000 1.015 73 N CA -0.217 52.854 53.050 0.035 0.000 0.931 73 N CB 0.922 39.413 38.487 0.007 0.000 1.150 73 N HN 0.700 nan 8.380 nan 0.000 0.512 74 I N 2.467 123.048 120.570 0.020 0.000 2.530 74 I HA -0.181 3.961 4.170 -0.046 0.000 0.257 74 I C 1.099 177.218 176.117 0.004 0.000 1.179 74 I CA 1.141 62.439 61.300 -0.003 0.000 1.440 74 I CB 0.074 38.088 38.000 0.023 0.000 1.087 74 I HN 0.470 nan 8.210 nan 0.000 0.440 75 D N -0.434 119.976 120.400 0.017 0.000 2.224 75 D HA -0.068 4.544 4.640 -0.046 0.000 0.205 75 D C 2.207 178.508 176.300 0.001 0.000 0.965 75 D CA 1.152 55.160 54.000 0.013 0.000 0.852 75 D CB 0.085 40.897 40.800 0.020 0.000 0.947 75 D HN 0.335 nan 8.370 nan 0.000 0.494 76 L N -1.229 119.990 121.223 -0.006 0.000 2.269 76 L HA 0.122 4.435 4.340 -0.046 0.000 0.200 76 L C 1.175 178.032 176.870 -0.021 0.000 1.069 76 L CA 0.554 55.386 54.840 -0.013 0.000 0.804 76 L CB 0.332 42.382 42.059 -0.016 0.000 0.987 76 L HN -0.103 nan 8.230 nan 0.000 0.468 77 T N -1.433 113.099 114.554 -0.037 0.000 2.883 77 T HA 0.332 4.654 4.350 -0.046 0.000 0.296 77 T C -0.313 174.341 174.700 -0.076 0.000 1.117 77 T CA -0.556 61.515 62.100 -0.048 0.000 1.006 77 T CB 1.919 70.756 68.868 -0.052 0.000 1.191 77 T HN -0.022 nan 8.240 nan 0.000 0.508 78 K N 0.631 120.993 120.400 -0.062 0.000 2.478 78 K HA 0.375 4.668 4.320 -0.046 0.000 0.205 78 K C 0.280 176.842 176.600 -0.063 0.000 1.033 78 K CA -0.321 55.926 56.287 -0.067 0.000 1.091 78 K CB 1.051 33.539 32.500 -0.019 0.000 0.844 78 K HN 0.565 nan 8.250 nan 0.000 0.507 79 G N 0.555 109.310 108.800 -0.075 0.000 2.683 79 G HA2 0.418 4.350 3.960 -0.046 0.000 0.299 79 G HA3 0.418 4.350 3.960 -0.046 0.000 0.299 79 G C -1.015 173.885 174.900 0.000 0.000 1.432 79 G CA -0.570 44.530 45.100 -0.001 0.000 0.978 79 G HN -0.016 nan 8.290 nan 0.000 0.513 80 F N 1.790 121.811 119.950 0.119 0.000 2.538 80 F HA 0.266 4.770 4.527 -0.037 0.000 0.371 80 F C 1.441 177.336 175.800 0.159 0.000 1.087 80 F CA 0.446 58.560 58.000 0.191 0.000 1.250 80 F CB 1.182 40.400 39.000 0.364 0.000 1.110 80 F HN 0.257 nan 8.300 nan 0.000 0.570 81 S N 1.237 117.110 115.700 0.289 0.000 2.593 81 S HA 0.265 4.707 4.470 -0.046 0.000 0.269 81 S C 0.920 175.654 174.600 0.223 0.000 1.334 81 S CA 0.061 58.361 58.200 0.167 0.000 1.015 81 S CB 1.174 64.422 63.200 0.080 0.000 0.912 81 S HN 0.845 nan 8.310 nan 0.000 0.541 82 T N -1.103 113.529 114.554 0.130 0.000 3.426 82 T HA 0.281 4.604 4.350 -0.046 0.000 0.195 82 T C -0.257 174.516 174.700 0.121 0.000 0.963 82 T CA -0.167 62.039 62.100 0.177 0.000 1.154 82 T CB -0.072 68.861 68.868 0.109 0.000 1.377 82 T HN 0.615 nan 8.240 nan 0.000 0.342 83 H N -0.287 118.762 119.070 -0.036 0.000 2.954 83 H HA 0.380 4.908 4.556 -0.048 0.000 0.361 83 H C -0.162 175.165 175.328 -0.002 0.000 1.122 83 H CA -0.361 55.680 56.048 -0.011 0.000 1.217 83 H CB 1.903 31.653 29.762 -0.020 0.000 1.776 83 H HN 0.582 nan 8.280 nan 0.000 0.533 84 H N 2.490 121.562 119.070 0.004 0.000 2.521 84 H HA -0.026 4.502 4.556 -0.047 0.000 0.286 84 H C 0.275 175.695 175.328 0.153 0.000 1.034 84 H CA 1.612 57.688 56.048 0.048 0.000 1.278 84 H CB 0.428 30.161 29.762 -0.048 0.000 1.386 84 H HN 0.732 nan 8.280 nan 0.000 0.567 85 H N -0.400 118.984 119.070 0.524 0.000 2.429 85 H HA 0.396 4.924 4.556 -0.046 0.000 0.231 85 H C -0.686 174.624 175.328 -0.029 0.000 1.416 85 H CA -0.518 55.653 56.048 0.205 0.000 1.443 85 H CB -0.348 29.497 29.762 0.140 0.000 1.591 85 H HN 0.138 nan 8.280 nan 0.000 0.507 86 M N 3.224 122.794 119.600 -0.051 0.000 2.246 86 M HA 0.340 4.793 4.480 -0.046 0.000 0.350 86 M C -0.207 175.970 176.300 -0.205 0.000 1.406 86 M CA -0.376 54.808 55.300 -0.193 0.000 1.089 86 M CB -0.316 32.111 32.600 -0.288 0.000 1.782 86 M HN 0.943 nan 8.290 nan 0.000 0.457 87 N N 4.036 122.525 118.700 -0.352 0.000 3.106 87 N HA 0.584 5.296 4.740 -0.046 0.000 0.253 87 N C -2.939 172.180 175.510 -0.651 0.000 1.506 87 N CA -1.458 51.178 53.050 -0.689 0.000 0.876 87 N CB 0.320 38.400 38.487 -0.678 0.000 1.452 87 N HN 0.182 nan 8.380 nan 0.000 0.542 88 P HA -0.056 nan 4.420 nan 0.000 0.220 88 P C 1.126 178.209 177.300 -0.363 0.000 1.148 88 P CA 0.776 63.541 63.100 -0.558 0.000 0.803 88 P CB 0.274 31.587 31.700 -0.645 0.000 0.782 89 V N -0.179 119.511 119.914 -0.374 0.000 2.295 89 V HA -0.219 3.874 4.120 -0.046 0.000 0.246 89 V C 2.312 178.284 176.094 -0.203 0.000 1.049 89 V CA 1.575 63.734 62.300 -0.235 0.000 1.024 89 V CB -1.013 30.690 31.823 -0.201 0.000 0.648 89 V HN 0.050 nan 8.190 nan 0.000 0.447 90 I N -0.147 120.274 120.570 -0.250 0.000 2.179 90 I HA -0.213 3.929 4.170 -0.046 0.000 0.242 90 I C 2.402 178.437 176.117 -0.138 0.000 1.088 90 I CA 1.873 63.049 61.300 -0.206 0.000 1.357 90 I CB -0.930 36.879 38.000 -0.319 0.000 1.051 90 I HN 0.266 nan 8.210 nan 0.000 0.409 91 I N 1.030 121.494 120.570 -0.176 0.000 2.335 91 I HA -0.286 3.856 4.170 -0.046 0.000 0.251 91 I C 2.726 178.696 176.117 -0.245 0.000 1.129 91 I CA 1.203 62.368 61.300 -0.225 0.000 1.402 91 I CB -0.460 37.406 38.000 -0.223 0.000 1.069 91 I HN 0.140 nan 8.210 nan 0.000 0.424 92 A N 1.195 123.915 122.820 -0.167 0.000 1.902 92 A HA -0.223 4.070 4.320 -0.046 0.000 0.217 92 A C 2.330 179.873 177.584 -0.068 0.000 1.181 92 A CA 1.631 53.601 52.037 -0.111 0.000 0.623 92 A CB -0.395 18.553 19.000 -0.088 0.000 0.818 92 A HN 0.344 nan 8.150 nan 0.000 0.443 93 K N -0.214 120.156 120.400 -0.051 0.000 2.002 93 K HA -0.079 4.214 4.320 -0.046 0.000 0.209 93 K C 2.345 178.978 176.600 0.054 0.000 1.048 93 K CA 1.246 57.531 56.287 -0.004 0.000 0.930 93 K CB -0.443 32.055 32.500 -0.003 0.000 0.714 93 K HN 0.405 nan 8.250 nan 0.000 0.438 94 A N 1.932 124.809 122.820 0.094 0.000 1.948 94 A HA -0.214 4.079 4.320 -0.046 0.000 0.220 94 A C 2.081 179.843 177.584 0.296 0.000 1.177 94 A CA 1.448 53.674 52.037 0.314 0.000 0.636 94 A CB -0.518 18.758 19.000 0.459 0.000 0.815 94 A HN 0.231 nan 8.150 nan 0.000 0.449 95 R N -0.857 119.666 120.500 0.038 0.000 2.117 95 R HA -0.157 4.155 4.340 -0.046 0.000 0.243 95 R C 2.102 178.508 176.300 0.176 0.000 1.143 95 R CA 1.515 57.695 56.100 0.133 0.000 0.968 95 R CB -0.234 30.069 30.300 0.004 0.000 0.863 95 R HN 0.595 nan 8.270 nan 0.000 0.444 96 Q N 0.033 119.905 119.800 0.121 0.000 2.311 96 Q HA 0.000 4.313 4.340 -0.046 0.000 0.203 96 Q C 1.002 177.058 176.000 0.092 0.000 0.954 96 Q CA 0.676 56.532 55.803 0.088 0.000 0.885 96 Q CB 0.187 28.952 28.738 0.044 0.000 0.963 96 Q HN 0.231 nan 8.270 nan 0.000 0.471 97 V N -1.865 118.141 119.914 0.153 0.000 2.881 97 V HA 0.633 4.725 4.120 -0.046 0.000 0.316 97 V C -2.765 173.498 176.094 0.282 0.000 1.070 97 V CA -2.818 59.558 62.300 0.126 0.000 0.976 97 V CB 1.539 33.400 31.823 0.064 0.000 1.038 97 V HN -0.170 nan 8.190 nan 0.000 0.446 98 P HA 0.407 nan 4.420 nan 0.000 0.278 98 P C -1.569 176.082 177.300 0.584 0.000 1.258 98 P CA -0.093 63.224 63.100 0.361 0.000 0.811 98 P CB 0.454 32.333 31.700 0.298 0.000 1.063 99 W N 1.096 122.491 121.300 0.159 0.000 2.666 99 W HA 0.434 5.051 4.660 -0.072 0.000 0.334 99 W C -0.781 175.705 176.519 -0.056 0.000 1.051 99 W CA -0.259 57.071 57.345 -0.026 0.000 1.224 99 W CB 0.745 30.078 29.460 -0.211 0.000 1.405 99 W HN 0.082 nan 8.180 nan 0.000 0.513 100 I N 3.771 124.323 120.570 -0.029 0.000 2.354 100 I HA 0.312 4.454 4.170 -0.046 0.000 0.292 100 I C -0.945 175.052 176.117 -0.201 0.000 0.989 100 I CA -1.309 59.984 61.300 -0.011 0.000 1.188 100 I CB 0.334 38.300 38.000 -0.056 0.000 1.342 100 I HN 0.155 nan 8.210 nan 0.000 0.457 101 F N 4.658 124.657 119.950 0.082 0.000 2.375 101 F HA 0.606 5.104 4.527 -0.048 0.000 0.361 101 F C 0.585 176.505 175.800 0.199 0.000 1.117 101 F CA -0.639 57.361 58.000 -0.001 0.000 1.037 101 F CB 1.659 40.501 39.000 -0.264 0.000 1.192 101 F HN 0.497 nan 8.300 nan 0.000 0.452 102 A N 5.383 128.453 122.820 0.417 0.000 2.276 102 A HA 0.776 5.069 4.320 -0.046 0.000 0.316 102 A C -0.486 177.383 177.584 0.475 0.000 1.229 102 A CA -0.538 51.714 52.037 0.359 0.000 0.851 102 A CB 0.328 19.497 19.000 0.282 0.000 1.165 102 A HN 0.754 nan 8.150 nan 0.000 0.513 103 I N 2.330 123.081 120.570 0.302 0.000 2.354 103 I HA 0.387 4.530 4.170 -0.046 0.000 0.292 103 I C -1.066 175.074 176.117 0.039 0.000 0.989 103 I CA -0.292 61.162 61.300 0.256 0.000 1.188 103 I CB 1.134 39.297 38.000 0.271 0.000 1.342 103 I HN 0.656 nan 8.210 nan 0.000 0.457 104 Y N 4.412 124.778 120.300 0.109 0.000 2.499 104 Y HA 0.510 5.032 4.550 -0.047 0.000 0.347 104 Y C -0.107 175.821 175.900 0.046 0.000 0.987 104 Y CA -0.893 57.251 58.100 0.074 0.000 1.044 104 Y CB 2.034 40.529 38.460 0.058 0.000 1.245 104 Y HN 0.363 nan 8.280 nan 0.000 0.461 105 R N 2.035 122.661 120.500 0.211 0.000 2.505 105 R HA 0.471 4.784 4.340 -0.046 0.000 0.284 105 R C 0.468 176.843 176.300 0.125 0.000 1.324 105 R CA 0.190 56.365 56.100 0.124 0.000 1.432 105 R CB 0.669 31.019 30.300 0.084 0.000 1.107 105 R HN 0.985 nan 8.270 nan 0.000 0.587 106 G N 2.312 111.178 108.800 0.109 0.000 2.728 106 G HA2 -0.350 3.582 3.960 -0.046 0.000 0.269 106 G HA3 -0.350 3.582 3.960 -0.046 0.000 0.269 106 G C 0.559 175.502 174.900 0.072 0.000 1.334 106 G CA 0.245 45.383 45.100 0.064 0.000 0.974 106 G HN 0.553 nan 8.290 nan 0.000 0.550 107 I N -0.347 120.274 120.570 0.085 0.000 4.154 107 I HA 0.746 4.888 4.170 -0.046 0.000 0.334 107 I C 1.034 177.315 176.117 0.274 0.000 1.371 107 I CA 0.537 61.884 61.300 0.079 0.000 1.110 107 I CB 0.698 38.695 38.000 -0.006 0.000 1.085 107 I HN 0.860 nan 8.210 nan 0.000 0.398 108 A N 2.483 125.459 122.820 0.260 0.000 2.279 108 A HA 0.509 4.801 4.320 -0.046 0.000 0.306 108 A C -0.143 177.541 177.584 0.167 0.000 1.300 108 A CA -0.415 51.739 52.037 0.196 0.000 0.925 108 A CB 0.103 19.166 19.000 0.105 0.000 1.152 108 A HN 0.477 nan 8.150 nan 0.000 0.544 109 I N 2.280 122.842 120.570 -0.014 0.000 2.618 109 I HA 0.042 4.185 4.170 -0.046 0.000 0.284 109 I C 1.118 177.155 176.117 -0.134 0.000 1.146 109 I CA 0.341 61.349 61.300 -0.486 0.000 1.425 109 I CB 0.756 38.389 38.000 -0.611 0.000 1.383 109 I HN 0.987 nan 8.210 nan 0.000 0.562 110 E N 6.178 126.309 120.200 -0.115 0.000 2.152 110 E HA 0.317 4.640 4.350 -0.046 0.000 0.195 110 E C -0.064 176.598 176.600 0.104 0.000 0.934 110 E CA 0.338 56.758 56.400 0.033 0.000 0.869 110 E CB 0.529 30.258 29.700 0.048 0.000 0.842 110 E HN 0.744 nan 8.360 nan 0.000 0.472 111 A N 0.242 123.134 122.820 0.121 0.000 2.610 111 A HA 0.634 4.926 4.320 -0.046 0.000 0.291 111 A C -1.599 176.102 177.584 0.194 0.000 1.086 111 A CA -0.727 51.415 52.037 0.175 0.000 0.677 111 A CB 1.143 20.235 19.000 0.153 0.000 1.278 111 A HN 0.191 nan 8.150 nan 0.000 0.414 112 I N 0.599 121.246 120.570 0.129 0.000 2.534 112 I HA 0.462 4.605 4.170 -0.046 0.000 0.288 112 I C -1.543 174.587 176.117 0.022 0.000 1.077 112 I CA -0.327 61.062 61.300 0.148 0.000 1.051 112 I CB 1.881 39.937 38.000 0.094 0.000 1.234 112 I HN 0.671 nan 8.210 nan 0.000 0.425 113 Y N 4.221 124.630 120.300 0.183 0.000 2.549 113 Y HA 0.635 5.155 4.550 -0.050 0.000 0.339 113 Y C -0.025 176.011 175.900 0.227 0.000 1.053 113 Y CA -0.781 57.418 58.100 0.165 0.000 1.105 113 Y CB 1.961 40.496 38.460 0.125 0.000 1.258 113 Y HN 0.413 nan 8.280 nan 0.000 0.478 114 R N 2.921 123.631 120.500 0.350 0.000 2.561 114 R HA 0.635 4.948 4.340 -0.046 0.000 0.297 114 R C -2.186 174.306 176.300 0.320 0.000 0.969 114 R CA -0.442 55.850 56.100 0.319 0.000 0.879 114 R CB 0.910 31.330 30.300 0.200 0.000 1.178 114 R HN 0.744 nan 8.270 nan 0.000 0.445 115 L N 3.611 125.065 121.223 0.386 0.000 2.346 115 L HA 0.482 4.795 4.340 -0.046 0.000 0.276 115 L C -0.013 176.998 176.870 0.235 0.000 1.006 115 L CA -1.110 53.897 54.840 0.278 0.000 0.817 115 L CB 2.033 44.268 42.059 0.294 0.000 1.272 115 L HN 0.595 nan 8.230 nan 0.000 0.421 116 E N 2.388 122.676 120.200 0.146 0.000 2.280 116 E HA 0.262 4.585 4.350 -0.046 0.000 0.264 116 E C -1.822 174.813 176.600 0.059 0.000 1.064 116 E CA -1.893 54.578 56.400 0.120 0.000 0.900 116 E CB 0.914 30.669 29.700 0.091 0.000 1.123 116 E HN 0.289 nan 8.360 nan 0.000 0.418 117 P HA -0.233 nan 4.420 nan 0.000 0.216 117 P C 1.240 178.524 177.300 -0.026 0.000 1.150 117 P CA 2.123 65.249 63.100 0.043 0.000 0.843 117 P CB 0.138 31.900 31.700 0.103 0.000 0.787 118 K N -0.802 119.599 120.400 0.001 0.000 2.147 118 K HA -0.148 4.144 4.320 -0.046 0.000 0.205 118 K C 1.268 177.843 176.600 -0.042 0.000 1.049 118 K CA 1.712 57.992 56.287 -0.012 0.000 0.936 118 K CB -0.834 31.672 32.500 0.010 0.000 0.722 118 K HN 0.061 nan 8.250 nan 0.000 0.446 119 D N 1.037 121.416 120.400 -0.036 0.000 2.269 119 D HA -0.037 4.575 4.640 -0.046 0.000 0.208 119 D C 1.889 178.156 176.300 -0.054 0.000 0.963 119 D CA 0.866 54.845 54.000 -0.035 0.000 0.864 119 D CB 0.108 40.910 40.800 0.004 0.000 0.936 119 D HN 0.277 nan 8.370 nan 0.000 0.505 120 L N 0.178 121.265 121.223 -0.227 0.000 2.463 120 L HA 0.047 4.360 4.340 -0.046 0.000 0.219 120 L C 2.093 178.510 176.870 -0.755 0.000 1.088 120 L CA 0.083 54.618 54.840 -0.508 0.000 0.849 120 L CB 0.103 41.641 42.059 -0.868 0.000 1.012 120 L HN -0.184 nan 8.230 nan 0.000 0.468 121 E N 0.842 120.733 120.200 -0.515 0.000 2.233 121 E HA -0.308 4.015 4.350 -0.046 0.000 0.199 121 E C 1.851 178.282 176.600 -0.281 0.000 1.004 121 E CA 1.496 57.700 56.400 -0.327 0.000 0.819 121 E CB -0.288 29.356 29.700 -0.092 0.000 0.738 121 E HN 0.398 nan 8.360 nan 0.000 0.478 122 F N -0.598 119.108 119.950 -0.405 0.000 2.126 122 F HA -0.226 4.271 4.527 -0.050 0.000 0.299 122 F C 1.576 176.960 175.800 -0.695 0.000 1.096 122 F CA 1.588 59.304 58.000 -0.474 0.000 1.255 122 F CB -0.455 38.253 39.000 -0.487 0.000 0.997 122 F HN 0.097 nan 8.300 nan 0.000 0.479 123 Y N -1.581 118.207 120.300 -0.853 0.000 2.314 123 Y HA -0.147 4.373 4.550 -0.049 0.000 0.294 123 Y C 2.297 177.400 175.900 -1.328 0.000 1.119 123 Y CA 1.278 58.617 58.100 -1.267 0.000 1.179 123 Y CB -0.914 36.736 38.460 -1.349 0.000 1.025 123 Y HN 0.014 nan 8.280 nan 0.000 0.541 124 Y N 0.497 120.333 120.300 -0.774 0.000 2.165 124 Y HA -0.254 4.261 4.550 -0.059 0.000 0.286 124 Y C 2.084 177.809 175.900 -0.291 0.000 1.155 124 Y CA 0.942 58.785 58.100 -0.429 0.000 1.164 124 Y CB -1.014 37.324 38.460 -0.204 0.000 0.978 124 Y HN 0.188 nan 8.280 nan 0.000 0.513 125 D N -0.168 120.131 120.400 -0.168 0.000 2.144 125 D HA -0.115 4.498 4.640 -0.046 0.000 0.200 125 D C 2.058 178.250 176.300 -0.180 0.000 0.978 125 D CA 1.072 54.990 54.000 -0.138 0.000 0.833 125 D CB -0.170 40.532 40.800 -0.163 0.000 0.961 125 D HN 0.321 nan 8.370 nan 0.000 0.470 126 K N -0.028 120.133 120.400 -0.398 0.000 2.057 126 K HA -0.132 4.160 4.320 -0.046 0.000 0.207 126 K C 2.192 178.794 176.600 0.004 0.000 1.049 126 K CA 0.918 57.023 56.287 -0.305 0.000 0.931 126 K CB -0.055 32.128 32.500 -0.528 0.000 0.714 126 K HN 0.199 nan 8.250 nan 0.000 0.440 127 W N 1.291 122.591 121.300 0.000 0.000 2.378 127 W HA -0.087 4.544 4.660 -0.049 0.000 0.313 127 W C 2.091 178.640 176.519 0.049 0.000 1.197 127 W CA 0.592 57.964 57.345 0.044 0.000 1.304 127 W CB -1.078 28.422 29.460 0.065 0.000 1.148 127 W HN 0.253 nan 8.180 nan 0.000 0.494 128 E N 0.590 120.939 120.200 0.247 0.000 2.085 128 E HA -0.256 4.066 4.350 -0.046 0.000 0.194 128 E C 2.347 179.093 176.600 0.243 0.000 0.994 128 E CA 1.922 58.427 56.400 0.175 0.000 0.801 128 E CB -0.150 29.643 29.700 0.154 0.000 0.743 128 E HN 0.093 nan 8.360 nan 0.000 0.453 129 R N 0.713 121.328 120.500 0.192 0.000 2.073 129 R HA -0.175 4.138 4.340 -0.046 0.000 0.234 129 R C 2.395 178.793 176.300 0.163 0.000 1.134 129 R CA 1.921 58.129 56.100 0.179 0.000 0.952 129 R CB -0.145 30.202 30.300 0.079 0.000 0.850 129 R HN 0.009 nan 8.270 nan 0.000 0.433 130 K N -0.684 119.804 120.400 0.147 0.000 2.057 130 K HA -0.212 4.080 4.320 -0.046 0.000 0.207 130 K C 1.859 178.511 176.600 0.085 0.000 1.049 130 K CA 1.652 58.008 56.287 0.115 0.000 0.931 130 K CB -0.330 32.254 32.500 0.140 0.000 0.714 130 K HN 0.306 nan 8.250 nan 0.000 0.440 131 W N 0.547 121.792 121.300 -0.093 0.000 2.355 131 W HA -0.232 4.404 4.660 -0.040 0.000 0.309 131 W C 1.575 177.860 176.519 -0.390 0.000 1.206 131 W CA 1.621 58.821 57.345 -0.243 0.000 1.284 131 W CB -0.316 28.935 29.460 -0.348 0.000 1.145 131 W HN 0.105 nan 8.180 nan 0.000 0.502 132 Y N -0.544 119.748 120.300 -0.014 0.000 2.200 132 Y HA -0.187 4.335 4.550 -0.048 0.000 0.290 132 Y C 2.956 178.711 175.900 -0.242 0.000 1.137 132 Y CA 1.803 59.738 58.100 -0.275 0.000 1.163 132 Y CB -1.384 37.055 38.460 -0.035 0.000 0.988 132 Y HN -0.057 nan 8.280 nan 0.000 0.518 133 S N -0.163 115.560 115.700 0.039 0.000 2.338 133 S HA -0.186 4.256 4.470 -0.046 0.000 0.218 133 S C 1.693 176.272 174.600 -0.035 0.000 1.032 133 S CA 1.591 59.803 58.200 0.020 0.000 0.999 133 S CB -0.502 62.720 63.200 0.037 0.000 0.905 133 S HN 0.375 nan 8.310 nan 0.000 0.439 134 D N 0.724 121.075 120.400 -0.081 0.000 2.389 134 D HA 0.080 4.692 4.640 -0.046 0.000 0.221 134 D C 1.188 177.411 176.300 -0.129 0.000 0.974 134 D CA 1.161 55.101 54.000 -0.100 0.000 0.923 134 D CB -0.462 40.273 40.800 -0.108 0.000 0.892 134 D HN 0.658 nan 8.370 nan 0.000 0.518 135 G N 0.139 108.861 108.800 -0.130 0.000 2.141 135 G HA2 -0.283 3.650 3.960 -0.046 0.000 0.195 135 G HA3 -0.283 3.650 3.960 -0.046 0.000 0.195 135 G C -0.070 174.769 174.900 -0.103 0.000 1.012 135 G CA -0.112 44.979 45.100 -0.015 0.000 0.696 135 G HN 0.417 nan 8.290 nan 0.000 0.508 136 H N -1.512 117.063 119.070 -0.824 0.000 2.826 136 H HA -0.143 4.385 4.556 -0.045 0.000 0.306 136 H C 0.638 175.289 175.328 -1.129 0.000 1.235 136 H CA 1.628 56.678 56.048 -1.665 0.000 1.150 136 H CB -1.220 27.851 29.762 -1.152 0.000 1.409 136 H HN 0.863 nan 8.280 nan 0.000 0.420 137 K N 1.184 121.147 120.400 -0.728 0.000 2.159 137 K HA 0.279 4.571 4.320 -0.046 0.000 0.266 137 K C -0.510 176.096 176.600 0.010 0.000 0.975 137 K CA -0.881 55.270 56.287 -0.227 0.000 0.865 137 K CB 1.045 33.468 32.500 -0.129 0.000 1.087 137 K HN 0.049 nan 8.250 nan 0.000 0.446 138 D N 3.073 123.607 120.400 0.224 0.000 2.414 138 D HA 0.110 4.723 4.640 -0.046 0.000 0.242 138 D C 0.015 176.408 176.300 0.156 0.000 1.129 138 D CA 0.187 54.358 54.000 0.285 0.000 0.885 138 D CB 0.596 41.512 40.800 0.192 0.000 1.198 138 D HN 0.370 nan 8.370 nan 0.000 0.437 139 I N 2.144 122.787 120.570 0.121 0.000 2.342 139 I HA 0.067 4.210 4.170 -0.046 0.000 0.291 139 I C 0.672 176.793 176.117 0.006 0.000 1.010 139 I CA -0.646 60.673 61.300 0.032 0.000 1.308 139 I CB 0.624 38.598 38.000 -0.043 0.000 1.400 139 I HN 0.122 nan 8.210 nan 0.000 0.488 140 N N 6.812 125.524 118.700 0.021 0.000 2.448 140 N HA -0.012 4.701 4.740 -0.046 0.000 0.250 140 N C 0.067 175.532 175.510 -0.075 0.000 1.136 140 N CA 0.259 53.327 53.050 0.030 0.000 0.953 140 N CB -0.244 38.280 38.487 0.061 0.000 1.251 140 N HN 0.546 nan 8.380 nan 0.000 0.502 141 N N 2.140 120.780 118.700 -0.100 0.000 2.667 141 N HA -0.127 4.586 4.740 -0.046 0.000 0.263 141 N C -2.569 172.857 175.510 -0.140 0.000 1.038 141 N CA 0.119 53.083 53.050 -0.143 0.000 0.749 141 N CB -0.337 38.022 38.487 -0.212 0.000 0.892 141 N HN 0.468 nan 8.380 nan 0.000 0.546 142 P HA 0.143 nan 4.420 nan 0.000 0.275 142 P C -0.334 176.923 177.300 -0.073 0.000 1.228 142 P CA 0.064 63.057 63.100 -0.178 0.000 0.786 142 P CB 0.778 32.216 31.700 -0.437 0.000 0.927 143 K N 2.164 122.594 120.400 0.051 0.000 2.123 143 K HA 0.562 4.855 4.320 -0.046 0.000 0.248 143 K C 0.095 176.736 176.600 0.069 0.000 0.969 143 K CA -0.912 55.431 56.287 0.094 0.000 0.882 143 K CB 1.312 33.858 32.500 0.077 0.000 1.080 143 K HN 0.479 nan 8.250 nan 0.000 0.441 144 I N 3.385 124.005 120.570 0.083 0.000 2.382 144 I HA 0.208 4.351 4.170 -0.046 0.000 0.285 144 I C -2.268 173.904 176.117 0.091 0.000 1.007 144 I CA -2.377 58.841 61.300 -0.137 0.000 1.142 144 I CB 1.883 39.835 38.000 -0.081 0.000 1.289 144 I HN 0.139 nan 8.210 nan 0.000 0.453 145 P HA 0.004 nan 4.420 nan 0.000 0.266 145 P C 0.997 178.403 177.300 0.178 0.000 1.195 145 P CA -0.135 63.044 63.100 0.132 0.000 0.768 145 P CB 0.823 32.615 31.700 0.153 0.000 0.838 146 V N 3.411 123.412 119.914 0.145 0.000 2.594 146 V HA -0.235 3.858 4.120 -0.046 0.000 0.253 146 V C 2.264 178.388 176.094 0.049 0.000 1.069 146 V CA 1.779 64.166 62.300 0.146 0.000 1.082 146 V CB -1.045 30.814 31.823 0.060 0.000 0.680 146 V HN 0.666 nan 8.190 nan 0.000 0.469 147 K N -0.432 120.006 120.400 0.064 0.000 2.057 147 K HA -0.233 4.060 4.320 -0.046 0.000 0.206 147 K C 2.225 178.854 176.600 0.048 0.000 1.050 147 K CA 1.720 58.028 56.287 0.036 0.000 0.935 147 K CB -0.310 32.227 32.500 0.063 0.000 0.715 147 K HN 0.500 nan 8.250 nan 0.000 0.439 148 Y N 0.885 121.194 120.300 0.015 0.000 2.181 148 Y HA -0.220 4.300 4.550 -0.050 0.000 0.288 148 Y C 1.836 177.723 175.900 -0.021 0.000 1.146 148 Y CA 1.425 59.569 58.100 0.073 0.000 1.164 148 Y CB -0.064 38.453 38.460 0.096 0.000 0.982 148 Y HN -0.150 nan 8.280 nan 0.000 0.515 149 V N 0.422 120.292 119.914 -0.074 0.000 2.295 149 V HA -0.385 3.708 4.120 -0.046 0.000 0.246 149 V C 2.329 178.126 176.094 -0.494 0.000 1.049 149 V CA 2.371 64.447 62.300 -0.374 0.000 1.024 149 V CB -0.656 30.828 31.823 -0.565 0.000 0.648 149 V HN 0.464 nan 8.190 nan 0.000 0.447 150 M N -0.597 118.686 119.600 -0.528 0.000 2.175 150 M HA -0.182 4.270 4.480 -0.046 0.000 0.264 150 M C 2.100 178.209 176.300 -0.318 0.000 1.063 150 M CA 1.803 56.715 55.300 -0.646 0.000 1.119 150 M CB -0.455 31.905 32.600 -0.400 0.000 1.377 150 M HN 0.361 nan 8.290 nan 0.000 0.415 151 E N -1.057 118.975 120.200 -0.281 0.000 2.371 151 E HA -0.072 4.250 4.350 -0.046 0.000 0.194 151 E C 1.132 177.411 176.600 -0.535 0.000 1.012 151 E CA 0.581 56.768 56.400 -0.354 0.000 0.860 151 E CB 0.202 29.677 29.700 -0.376 0.000 0.811 151 E HN 0.610 nan 8.360 nan 0.000 0.502 152 H N -1.341 117.496 119.070 -0.388 0.000 3.058 152 H HA 0.251 4.778 4.556 -0.047 0.000 0.266 152 H C 0.603 175.823 175.328 -0.180 0.000 1.135 152 H CA 0.015 55.852 56.048 -0.352 0.000 1.174 152 H CB 1.148 30.542 29.762 -0.613 0.000 1.581 152 H HN 0.001 nan 8.280 nan 0.000 0.553 153 G N 0.515 109.305 108.800 -0.018 0.000 2.461 153 G HA2 0.330 4.263 3.960 -0.046 0.000 0.329 153 G HA3 0.330 4.263 3.960 -0.046 0.000 0.329 153 G C -0.442 174.601 174.900 0.239 0.000 1.170 153 G CA -0.276 44.904 45.100 0.133 0.000 0.935 153 G HN -0.023 nan 8.290 nan 0.000 0.492 154 T N 0.902 115.589 114.554 0.221 0.000 2.744 154 T HA 0.263 4.585 4.350 -0.046 0.000 0.291 154 T C 0.360 175.094 174.700 0.057 0.000 0.957 154 T CA -0.298 61.879 62.100 0.129 0.000 1.002 154 T CB 0.968 69.888 68.868 0.087 0.000 0.919 154 T HN 0.477 nan 8.240 nan 0.000 0.468 155 K N 3.910 124.240 120.400 -0.117 0.000 2.383 155 K HA 0.137 4.429 4.320 -0.046 0.000 0.286 155 K C 0.464 176.925 176.600 -0.231 0.000 1.051 155 K CA -0.329 55.671 56.287 -0.478 0.000 0.974 155 K CB 0.214 32.417 32.500 -0.495 0.000 0.968 155 K HN 0.396 nan 8.250 nan 0.000 0.475 156 I N 4.390 124.846 120.570 -0.191 0.000 3.708 156 I HA 0.062 4.205 4.170 -0.046 0.000 0.302 156 I C 0.224 176.345 176.117 0.007 0.000 1.255 156 I CA 0.252 61.517 61.300 -0.058 0.000 1.362 156 I CB -0.866 37.128 38.000 -0.010 0.000 1.100 156 I HN 0.636 nan 8.210 nan 0.000 0.434 157 Y N 0.000 120.195 120.300 -0.175 0.000 2.660 157 Y HA 0.000 4.521 4.550 -0.048 0.000 0.201 157 Y CA 0.000 58.020 58.100 -0.133 0.000 1.940 157 Y CB 0.000 38.398 38.460 -0.103 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758