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 3p2l_1_C DATA FIRST_RESID 7 DATA SEQUENCE VPTVXXXXXX XXXXFDIYSR LLKERIVFLN GEVNDHSANL VIAQLLFLES DATA SEQUENCE EDPDKDIYFY INSPGGXVTA GXGVYDTXQF IKPDVSTICI GLAASXGSLL DATA SEQUENCE LAGGAKGKRY SLPSSQIXIH QPLGGFRGQA SDIEIHAKNI LRIKDRLNKV DATA SEQUENCE LAHHTGQDLE TIVKDTDRDN FXXADEAKAY GLIDHVIESR EAI 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.073 176.094 -0.035 0.000 1.182 7 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 7 V CB 0.000 31.851 31.823 0.046 0.000 1.184 8 P HA 0.439 nan 4.420 nan 0.000 0.269 8 P C 0.235 177.504 177.300 -0.053 0.000 1.209 8 P CA 0.456 63.517 63.100 -0.065 0.000 0.776 8 P CB 0.517 32.161 31.700 -0.093 0.000 0.876 9 T N 1.180 115.726 114.554 -0.013 0.000 2.817 9 T HA 0.465 4.815 4.350 -0.001 0.000 0.293 9 T C 0.167 174.882 174.700 0.024 0.000 0.964 9 T CA -0.439 61.678 62.100 0.028 0.000 1.085 9 T CB 0.740 69.641 68.868 0.057 0.000 0.921 9 T HN 0.406 nan 8.240 nan 0.000 0.502 22 D N 1.597 122.047 120.400 0.084 0.000 2.369 22 D HA 0.019 4.659 4.640 -0.001 0.000 0.241 22 D C 0.870 177.033 176.300 -0.228 0.000 1.271 22 D CA -0.298 53.675 54.000 -0.045 0.000 0.942 22 D CB 1.309 42.129 40.800 0.034 0.000 1.129 22 D HN 0.611 nan 8.370 nan 0.000 0.476 23 I N -0.211 120.211 120.570 -0.247 0.000 2.394 23 I HA -0.221 3.948 4.170 -0.001 0.000 0.251 23 I C 1.750 177.670 176.117 -0.327 0.000 1.136 23 I CA 1.042 62.132 61.300 -0.350 0.000 1.425 23 I CB -0.543 37.194 38.000 -0.437 0.000 1.079 23 I HN 0.349 nan 8.210 nan 0.000 0.425 24 Y N -0.322 119.910 120.300 -0.113 0.000 2.373 24 Y HA -0.083 4.467 4.550 -0.001 0.000 0.293 24 Y C 2.710 178.599 175.900 -0.018 0.000 1.129 24 Y CA 1.255 59.340 58.100 -0.024 0.000 1.226 24 Y CB -0.766 37.694 38.460 -0.000 0.000 1.000 24 Y HN 0.092 nan 8.280 nan 0.000 0.549 25 S N -0.569 115.139 115.700 0.014 0.000 2.395 25 S HA -0.105 4.364 4.470 -0.001 0.000 0.225 25 S C 2.147 176.615 174.600 -0.221 0.000 1.027 25 S CA 0.429 58.607 58.200 -0.037 0.000 0.965 25 S CB -0.095 63.121 63.200 0.027 0.000 0.812 25 S HN 0.268 nan 8.310 nan 0.000 0.482 26 R N 1.615 121.777 120.500 -0.564 0.000 2.091 26 R HA 0.015 4.355 4.340 -0.001 0.000 0.238 26 R C 1.994 178.234 176.300 -0.100 0.000 1.136 26 R CA 1.296 57.105 56.100 -0.486 0.000 0.959 26 R CB -0.914 29.081 30.300 -0.508 0.000 0.856 26 R HN 0.414 nan 8.270 nan 0.000 0.437 27 L N 0.597 121.810 121.223 -0.017 0.000 2.201 27 L HA -0.163 4.177 4.340 -0.001 0.000 0.212 27 L C 2.428 179.398 176.870 0.167 0.000 1.105 27 L CA 0.352 55.260 54.840 0.113 0.000 0.775 27 L CB -0.404 41.794 42.059 0.231 0.000 0.913 27 L HN 0.151 nan 8.230 nan 0.000 0.440 28 L N 0.247 121.576 121.223 0.176 0.000 2.191 28 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 28 L C 2.376 179.382 176.870 0.227 0.000 1.103 28 L CA 1.706 56.673 54.840 0.211 0.000 0.769 28 L CB -0.534 41.646 42.059 0.201 0.000 0.908 28 L HN 0.092 nan 8.230 nan 0.000 0.438 29 K N -0.371 120.149 120.400 0.200 0.000 2.362 29 K HA -0.088 4.232 4.320 -0.001 0.000 0.200 29 K C 0.837 177.533 176.600 0.159 0.000 1.046 29 K CA 1.036 57.449 56.287 0.210 0.000 0.952 29 K CB 0.105 32.739 32.500 0.225 0.000 0.753 29 K HN 0.482 nan 8.250 nan 0.000 0.466 30 E N 0.357 120.645 120.200 0.147 0.000 2.423 30 E HA 0.099 4.449 4.350 -0.001 0.000 0.198 30 E C -0.702 176.006 176.600 0.181 0.000 1.038 30 E CA -0.168 56.315 56.400 0.139 0.000 1.011 30 E CB 0.399 30.165 29.700 0.111 0.000 1.118 30 E HN 0.153 nan 8.360 nan 0.000 0.451 31 R N 0.347 120.950 120.500 0.171 0.000 3.641 31 R HA -0.190 4.150 4.340 -0.001 0.000 0.286 31 R C -0.400 176.025 176.300 0.209 0.000 1.153 31 R CA 0.570 56.766 56.100 0.159 0.000 0.775 31 R CB -2.071 28.291 30.300 0.103 0.000 1.215 31 R HN 0.282 nan 8.270 nan 0.000 0.474 32 I N 0.939 121.637 120.570 0.213 0.000 2.321 32 I HA 0.289 4.459 4.170 -0.001 0.000 0.291 32 I C 0.369 176.562 176.117 0.127 0.000 0.998 32 I CA -0.829 60.586 61.300 0.192 0.000 1.227 32 I CB 1.684 39.798 38.000 0.190 0.000 1.368 32 I HN -0.208 nan 8.210 nan 0.000 0.466 33 V N 6.753 126.709 119.914 0.070 0.000 2.604 33 V HA 0.456 4.575 4.120 -0.001 0.000 0.305 33 V C -0.602 175.543 176.094 0.084 0.000 1.043 33 V CA -0.679 61.682 62.300 0.101 0.000 0.888 33 V CB 1.868 33.706 31.823 0.026 0.000 0.995 33 V HN 0.354 nan 8.190 nan 0.000 0.429 34 F N 4.195 124.344 119.950 0.331 0.000 2.458 34 F HA 0.658 5.184 4.527 -0.001 0.000 0.336 34 F C -0.226 175.759 175.800 0.307 0.000 1.114 34 F CA -0.657 57.532 58.000 0.316 0.000 0.987 34 F CB 1.813 40.905 39.000 0.153 0.000 1.130 34 F HN 0.325 nan 8.300 nan 0.000 0.458 35 L N 4.385 125.905 121.223 0.494 0.000 2.294 35 L HA 0.532 4.871 4.340 -0.001 0.000 0.283 35 L C -1.120 175.872 176.870 0.203 0.000 1.015 35 L CA -0.224 54.813 54.840 0.328 0.000 0.831 35 L CB 0.796 43.057 42.059 0.337 0.000 1.217 35 L HN 0.619 nan 8.230 nan 0.000 0.420 36 N N 3.986 122.780 118.700 0.156 0.000 2.448 36 N HA 0.805 5.545 4.740 -0.001 0.000 0.279 36 N C -0.181 175.372 175.510 0.071 0.000 1.025 36 N CA 0.645 53.758 53.050 0.106 0.000 0.898 36 N CB 1.616 40.147 38.487 0.073 0.000 1.303 36 N HN 1.041 nan 8.380 nan 0.000 0.495 37 G N 2.215 111.054 108.800 0.065 0.000 2.627 37 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.214 37 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.214 37 G C -0.903 174.035 174.900 0.063 0.000 1.331 37 G CA -0.266 44.868 45.100 0.057 0.000 0.891 37 G HN 0.859 nan 8.290 nan 0.000 0.539 38 E N -1.086 119.150 120.200 0.061 0.000 2.404 38 E HA 0.428 4.778 4.350 -0.001 0.000 0.261 38 E C 0.119 176.764 176.600 0.076 0.000 1.074 38 E CA -0.632 55.807 56.400 0.064 0.000 0.917 38 E CB 1.079 30.814 29.700 0.059 0.000 0.965 38 E HN 0.594 nan 8.360 nan 0.000 0.433 39 V N 3.409 123.369 119.914 0.075 0.000 2.408 39 V HA 0.163 4.282 4.120 -0.001 0.000 0.267 39 V C -0.261 175.879 176.094 0.077 0.000 1.047 39 V CA -0.243 62.106 62.300 0.081 0.000 0.937 39 V CB -0.522 31.350 31.823 0.082 0.000 0.999 39 V HN 0.839 nan 8.190 nan 0.000 0.472 40 N N 2.300 121.050 118.700 0.083 0.000 2.902 40 N HA 0.391 5.131 4.740 -0.001 0.000 0.268 40 N C 0.236 175.796 175.510 0.082 0.000 1.450 40 N CA -0.901 52.198 53.050 0.082 0.000 0.819 40 N CB 0.749 39.289 38.487 0.089 0.000 1.540 40 N HN 0.135 nan 8.380 nan 0.000 0.545 41 D N -1.036 119.412 120.400 0.080 0.000 2.123 41 D HA -0.203 4.436 4.640 -0.001 0.000 0.196 41 D C 1.346 177.692 176.300 0.076 0.000 0.992 41 D CA 1.723 55.764 54.000 0.068 0.000 0.833 41 D CB -0.388 40.450 40.800 0.064 0.000 0.954 41 D HN 0.778 nan 8.370 nan 0.000 0.455 42 H N 0.464 119.548 119.070 0.023 0.000 2.299 42 H HA -0.082 4.473 4.556 -0.001 0.000 0.302 42 H C 2.074 177.415 175.328 0.021 0.000 1.078 42 H CA 2.772 58.831 56.048 0.018 0.000 1.323 42 H CB -0.053 29.717 29.762 0.014 0.000 1.381 42 H HN 0.070 nan 8.280 nan 0.000 0.498 43 S N -0.226 115.472 115.700 -0.004 0.000 2.406 43 S HA 0.004 4.473 4.470 -0.001 0.000 0.228 43 S C 2.353 176.925 174.600 -0.048 0.000 1.020 43 S CA 0.583 58.751 58.200 -0.053 0.000 0.965 43 S CB -0.500 62.749 63.200 0.082 0.000 0.798 43 S HN 0.570 nan 8.310 nan 0.000 0.488 44 A N 2.472 125.289 122.820 -0.005 0.000 1.872 44 A HA -0.022 4.297 4.320 -0.001 0.000 0.214 44 A C 2.112 179.677 177.584 -0.033 0.000 1.187 44 A CA 1.591 53.636 52.037 0.013 0.000 0.614 44 A CB -1.280 17.744 19.000 0.039 0.000 0.826 44 A HN 0.617 nan 8.150 nan 0.000 0.442 45 N N -0.514 118.151 118.700 -0.058 0.000 2.120 45 N HA -0.144 4.596 4.740 -0.001 0.000 0.188 45 N C 1.518 176.968 175.510 -0.100 0.000 1.024 45 N CA 1.328 54.337 53.050 -0.068 0.000 0.852 45 N CB -0.318 38.134 38.487 -0.058 0.000 1.003 45 N HN 0.262 nan 8.380 nan 0.000 0.424 46 L N -0.092 121.026 121.223 -0.174 0.000 2.051 46 L HA -0.172 4.167 4.340 -0.001 0.000 0.214 46 L C 2.071 178.884 176.870 -0.096 0.000 1.076 46 L CA 1.237 55.980 54.840 -0.163 0.000 0.758 46 L CB -0.474 41.442 42.059 -0.239 0.000 0.890 46 L HN 0.118 nan 8.230 nan 0.000 0.433 47 V N -0.943 118.920 119.914 -0.086 0.000 2.379 47 V HA -0.250 3.869 4.120 -0.001 0.000 0.245 47 V C 2.287 178.308 176.094 -0.121 0.000 1.044 47 V CA 1.749 63.985 62.300 -0.107 0.000 1.036 47 V CB -0.311 31.444 31.823 -0.115 0.000 0.664 47 V HN 0.343 nan 8.190 nan 0.000 0.453 48 I N 0.577 121.096 120.570 -0.086 0.000 2.286 48 I HA -0.238 3.931 4.170 -0.001 0.000 0.248 48 I C 2.634 178.732 176.117 -0.032 0.000 1.115 48 I CA 1.469 62.731 61.300 -0.063 0.000 1.392 48 I CB -0.508 37.467 38.000 -0.042 0.000 1.065 48 I HN 0.280 nan 8.210 nan 0.000 0.418 49 A N 0.151 122.954 122.820 -0.028 0.000 1.902 49 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 49 A C 2.245 179.858 177.584 0.047 0.000 1.181 49 A CA 1.600 53.639 52.037 0.004 0.000 0.623 49 A CB -0.576 18.410 19.000 -0.023 0.000 0.818 49 A HN 0.473 nan 8.150 nan 0.000 0.443 50 Q N -0.368 119.444 119.800 0.019 0.000 2.079 50 Q HA -0.060 4.279 4.340 -0.001 0.000 0.200 50 Q C 2.065 178.125 176.000 0.100 0.000 0.974 50 Q CA 1.391 57.243 55.803 0.083 0.000 0.840 50 Q CB -0.343 28.417 28.738 0.037 0.000 0.898 50 Q HN 0.685 nan 8.270 nan 0.000 0.430 51 L N 0.231 121.449 121.223 -0.009 0.000 2.017 51 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 51 L C 2.305 179.186 176.870 0.018 0.000 1.073 51 L CA 1.005 55.824 54.840 -0.035 0.000 0.745 51 L CB -0.499 41.498 42.059 -0.103 0.000 0.894 51 L HN 0.254 nan 8.230 nan 0.000 0.432 52 L N -1.125 120.130 121.223 0.053 0.000 2.046 52 L HA -0.245 4.095 4.340 -0.001 0.000 0.208 52 L C 2.602 179.526 176.870 0.089 0.000 1.077 52 L CA 1.267 56.151 54.840 0.073 0.000 0.747 52 L CB -0.572 41.536 42.059 0.081 0.000 0.896 52 L HN 0.194 nan 8.230 nan 0.000 0.432 53 F N 0.664 120.610 119.950 -0.006 0.000 2.134 53 F HA -0.200 4.326 4.527 -0.001 0.000 0.299 53 F C 2.135 177.935 175.800 0.001 0.000 1.097 53 F CA 1.469 59.471 58.000 0.003 0.000 1.264 53 F CB -0.148 38.858 39.000 0.010 0.000 1.001 53 F HN -0.127 nan 8.300 nan 0.000 0.479 54 L N 0.148 121.294 121.223 -0.127 0.000 2.027 54 L HA -0.185 4.154 4.340 -0.001 0.000 0.206 54 L C 2.553 179.287 176.870 -0.226 0.000 1.074 54 L CA 1.800 56.494 54.840 -0.243 0.000 0.745 54 L CB -0.976 41.043 42.059 -0.065 0.000 0.898 54 L HN 0.223 nan 8.230 nan 0.000 0.433 55 E N -0.001 120.117 120.200 -0.137 0.000 2.086 55 E HA -0.320 4.030 4.350 -0.001 0.000 0.200 55 E C 2.310 178.828 176.600 -0.136 0.000 1.012 55 E CA 1.852 58.182 56.400 -0.116 0.000 0.812 55 E CB -0.026 29.631 29.700 -0.070 0.000 0.743 55 E HN 0.347 nan 8.360 nan 0.000 0.453 56 S N -0.152 115.454 115.700 -0.155 0.000 2.382 56 S HA -0.160 4.310 4.470 -0.001 0.000 0.228 56 S C 1.802 176.281 174.600 -0.202 0.000 1.027 56 S CA 1.190 59.303 58.200 -0.146 0.000 0.991 56 S CB -0.202 62.938 63.200 -0.101 0.000 0.823 56 S HN 0.278 nan 8.310 nan 0.000 0.469 57 E N 0.588 120.580 120.200 -0.348 0.000 2.072 57 E HA 0.015 4.365 4.350 -0.001 0.000 0.191 57 E C 0.159 176.653 176.600 -0.176 0.000 0.985 57 E CA 0.824 57.041 56.400 -0.306 0.000 0.801 57 E CB -0.092 29.332 29.700 -0.460 0.000 0.750 57 E HN 0.503 nan 8.360 nan 0.000 0.452 58 D N -1.231 119.070 120.400 -0.164 0.000 2.613 58 D HA 0.097 4.737 4.640 -0.001 0.000 0.230 58 D C -2.326 173.911 176.300 -0.106 0.000 1.365 58 D CA -1.555 52.380 54.000 -0.109 0.000 0.976 58 D CB 1.916 42.665 40.800 -0.086 0.000 1.415 58 D HN -0.213 nan 8.370 nan 0.000 0.589 59 P HA 0.109 nan 4.420 nan 0.000 0.241 59 P C 0.278 177.526 177.300 -0.086 0.000 1.191 59 P CA 0.438 63.482 63.100 -0.093 0.000 0.771 59 P CB 0.893 32.541 31.700 -0.085 0.000 0.929 60 D N -0.353 120.003 120.400 -0.074 0.000 2.422 60 D HA 0.048 4.688 4.640 -0.001 0.000 0.218 60 D C 0.504 176.765 176.300 -0.066 0.000 1.047 60 D CA 0.242 54.203 54.000 -0.065 0.000 0.885 60 D CB 0.321 41.091 40.800 -0.049 0.000 1.035 60 D HN 0.213 nan 8.370 nan 0.000 0.502 61 K N 2.096 122.456 120.400 -0.066 0.000 2.368 61 K HA 0.067 4.386 4.320 -0.001 0.000 0.282 61 K C -0.155 176.375 176.600 -0.117 0.000 1.035 61 K CA -0.378 55.870 56.287 -0.066 0.000 0.973 61 K CB 0.766 33.240 32.500 -0.043 0.000 0.957 61 K HN -0.114 nan 8.250 nan 0.000 0.474 62 D N 1.868 122.179 120.400 -0.149 0.000 2.474 62 D HA -0.041 4.599 4.640 -0.001 0.000 0.232 62 D C 0.086 176.111 176.300 -0.459 0.000 1.177 62 D CA 0.661 54.482 54.000 -0.299 0.000 0.876 62 D CB 0.435 41.020 40.800 -0.358 0.000 1.208 62 D HN 0.275 nan 8.370 nan 0.000 0.464 63 I N 1.327 121.598 120.570 -0.500 0.000 2.530 63 I HA 0.213 4.383 4.170 -0.001 0.000 0.297 63 I C -0.805 174.966 176.117 -0.578 0.000 1.011 63 I CA -0.931 60.110 61.300 -0.431 0.000 1.107 63 I CB 1.320 39.199 38.000 -0.202 0.000 1.285 63 I HN 0.180 nan 8.210 nan 0.000 0.436 64 Y N 5.148 125.445 120.300 -0.005 0.000 2.402 64 Y HA 0.322 4.872 4.550 -0.001 0.000 0.332 64 Y C -0.407 175.480 175.900 -0.021 0.000 0.960 64 Y CA -0.717 57.347 58.100 -0.059 0.000 1.228 64 Y CB 0.779 39.182 38.460 -0.096 0.000 1.120 64 Y HN 0.298 nan 8.280 nan 0.000 0.491 65 F N 4.914 124.798 119.950 -0.110 0.000 2.313 65 F HA 0.407 4.933 4.527 -0.001 0.000 0.369 65 F C -1.208 174.504 175.800 -0.147 0.000 1.109 65 F CA -2.133 55.806 58.000 -0.100 0.000 1.132 65 F CB -0.221 38.747 39.000 -0.054 0.000 1.291 65 F HN 0.327 nan 8.300 nan 0.000 0.496 66 Y N 6.195 126.439 120.300 -0.093 0.000 2.336 66 Y HA 0.425 4.974 4.550 -0.001 0.000 0.335 66 Y C 0.186 175.956 175.900 -0.217 0.000 1.046 66 Y CA -0.102 57.886 58.100 -0.187 0.000 1.198 66 Y CB 0.816 39.117 38.460 -0.264 0.000 1.182 66 Y HN 0.328 nan 8.280 nan 0.000 0.502 67 I N 3.848 124.355 120.570 -0.106 0.000 2.389 67 I HA 0.251 4.420 4.170 -0.001 0.000 0.288 67 I C -0.720 175.408 176.117 0.019 0.000 0.999 67 I CA -0.604 60.599 61.300 -0.162 0.000 1.129 67 I CB 1.459 39.258 38.000 -0.334 0.000 1.288 67 I HN 0.564 nan 8.210 nan 0.000 0.444 68 N N 4.510 123.250 118.700 0.066 0.000 2.609 68 N HA 0.414 5.153 4.740 -0.001 0.000 0.268 68 N C -1.607 173.937 175.510 0.056 0.000 1.106 68 N CA -0.176 52.915 53.050 0.069 0.000 0.823 68 N CB 1.336 39.882 38.487 0.098 0.000 1.263 68 N HN 0.498 nan 8.380 nan 0.000 0.533 69 S N 3.010 118.731 115.700 0.035 0.000 2.543 69 S HA 0.497 4.966 4.470 -0.001 0.000 0.271 69 S C -2.488 172.127 174.600 0.026 0.000 1.148 69 S CA -1.078 57.144 58.200 0.037 0.000 0.914 69 S CB 1.529 64.753 63.200 0.039 0.000 1.096 69 S HN 0.416 nan 8.310 nan 0.000 0.471 70 P HA 0.265 nan 4.420 nan 0.000 0.249 70 P C 0.976 178.288 177.300 0.020 0.000 1.229 70 P CA 1.091 64.207 63.100 0.027 0.000 0.788 70 P CB -0.303 31.422 31.700 0.042 0.000 1.072 71 G N -0.598 108.220 108.800 0.030 0.000 2.499 71 G HA2 0.240 4.200 3.960 -0.001 0.000 0.232 71 G HA3 0.240 4.200 3.960 -0.001 0.000 0.232 71 G C -0.132 174.803 174.900 0.059 0.000 1.251 71 G CA -0.256 44.868 45.100 0.040 0.000 0.917 71 G HN 0.677 nan 8.290 nan 0.000 0.580 75 T N 0.072 114.645 114.554 0.032 0.000 2.746 75 T HA -0.085 4.265 4.350 -0.001 0.000 0.267 75 T C 1.807 176.530 174.700 0.038 0.000 1.039 75 T CA 2.035 64.152 62.100 0.029 0.000 1.142 75 T CB -0.427 68.454 68.868 0.023 0.000 0.866 75 T HN 0.726 nan 8.240 nan 0.000 0.444 76 A N 2.381 125.228 122.820 0.044 0.000 1.902 76 A HA 0.353 4.673 4.320 -0.001 0.000 0.217 76 A C 1.832 179.453 177.584 0.062 0.000 1.181 76 A CA 1.156 53.222 52.037 0.048 0.000 0.623 76 A CB -1.549 17.482 19.000 0.053 0.000 0.818 76 A HN 0.730 nan 8.150 nan 0.000 0.443 80 V N 1.131 121.096 119.914 0.085 0.000 2.307 80 V HA -0.106 4.014 4.120 -0.001 0.000 0.245 80 V C 2.156 178.311 176.094 0.103 0.000 1.045 80 V CA 2.165 64.508 62.300 0.071 0.000 1.024 80 V CB -0.779 31.111 31.823 0.111 0.000 0.651 80 V HN 0.459 nan 8.190 nan 0.000 0.449 81 Y N 1.597 121.929 120.300 0.053 0.000 2.128 81 Y HA -0.284 4.265 4.550 -0.001 0.000 0.284 81 Y C 2.335 178.269 175.900 0.057 0.000 1.154 81 Y CA 2.225 60.360 58.100 0.058 0.000 1.149 81 Y CB -0.342 38.149 38.460 0.052 0.000 0.976 81 Y HN 0.295 nan 8.280 nan 0.000 0.505 82 D N -0.229 120.235 120.400 0.108 0.000 2.144 82 D HA -0.081 4.559 4.640 -0.001 0.000 0.200 82 D C 1.070 177.361 176.300 -0.016 0.000 0.978 82 D CA 1.311 55.326 54.000 0.025 0.000 0.833 82 D CB -0.509 40.344 40.800 0.089 0.000 0.961 82 D HN 0.291 nan 8.370 nan 0.000 0.470 86 F N 3.714 123.606 119.950 -0.096 0.000 2.187 86 F HA 0.198 4.724 4.527 -0.000 0.000 0.295 86 F C 1.195 176.961 175.800 -0.058 0.000 1.091 86 F CA 0.284 58.247 58.000 -0.062 0.000 1.308 86 F CB 0.250 39.221 39.000 -0.050 0.000 1.030 86 F HN 0.045 nan 8.300 nan 0.000 0.487 87 I N -0.454 120.068 120.570 -0.080 0.000 2.836 87 I HA 0.053 4.223 4.170 -0.001 0.000 0.285 87 I C 1.331 177.326 176.117 -0.205 0.000 1.174 87 I CA -0.523 60.668 61.300 -0.183 0.000 1.405 87 I CB 0.634 38.602 38.000 -0.052 0.000 1.385 87 I HN 0.055 nan 8.210 nan 0.000 0.594 88 K N 2.465 122.742 120.400 -0.205 0.000 2.026 88 K HA 0.052 4.371 4.320 -0.001 0.000 0.208 88 K C -1.389 175.138 176.600 -0.121 0.000 1.048 88 K CA 0.803 56.993 56.287 -0.162 0.000 0.929 88 K CB -1.549 30.864 32.500 -0.144 0.000 0.713 88 K HN 0.560 nan 8.250 nan 0.000 0.439 89 P HA -0.048 nan 4.420 nan 0.000 0.266 89 P C -0.830 176.407 177.300 -0.105 0.000 1.193 89 P CA 0.345 63.379 63.100 -0.110 0.000 0.770 89 P CB 0.293 31.921 31.700 -0.120 0.000 0.836 90 D N 1.024 121.362 120.400 -0.103 0.000 2.383 90 D HA 0.094 4.733 4.640 -0.001 0.000 0.252 90 D C -0.293 175.937 176.300 -0.117 0.000 1.166 90 D CA 0.207 54.153 54.000 -0.089 0.000 0.879 90 D CB 0.369 41.125 40.800 -0.072 0.000 1.164 90 D HN -0.059 nan 8.370 nan 0.000 0.462 91 V N 2.822 122.689 119.914 -0.080 0.000 2.304 91 V HA 0.101 4.221 4.120 -0.001 0.000 0.262 91 V C 0.642 176.733 176.094 -0.006 0.000 1.061 91 V CA -0.553 61.709 62.300 -0.063 0.000 0.872 91 V CB 0.954 32.753 31.823 -0.040 0.000 1.077 91 V HN 0.454 nan 8.190 nan 0.000 0.480 92 S N 4.630 120.311 115.700 -0.033 0.000 2.528 92 S HA 0.456 4.926 4.470 -0.001 0.000 0.277 92 S C 0.373 175.043 174.600 0.118 0.000 1.297 92 S CA -0.305 57.941 58.200 0.077 0.000 1.052 92 S CB 0.580 63.858 63.200 0.130 0.000 0.917 92 S HN 0.939 nan 8.310 nan 0.000 0.492 93 T N 2.674 117.299 114.554 0.118 0.000 2.888 93 T HA 0.749 5.099 4.350 -0.001 0.000 0.284 93 T C -0.571 174.142 174.700 0.021 0.000 1.017 93 T CA -0.766 61.351 62.100 0.029 0.000 1.022 93 T CB 0.808 69.666 68.868 -0.016 0.000 1.013 93 T HN 0.455 nan 8.240 nan 0.000 0.465 94 I N 1.776 122.267 120.570 -0.132 0.000 2.512 94 I HA 0.362 4.532 4.170 -0.001 0.000 0.287 94 I C -0.127 175.972 176.117 -0.030 0.000 1.069 94 I CA -0.698 60.549 61.300 -0.088 0.000 1.056 94 I CB 1.857 39.649 38.000 -0.345 0.000 1.229 94 I HN 0.889 nan 8.210 nan 0.000 0.429 95 C N 8.041 127.363 119.300 0.036 0.000 2.415 95 C HA 0.667 5.127 4.460 -0.001 0.000 0.369 95 C C 0.601 175.658 174.990 0.111 0.000 1.279 95 C CA -0.461 58.587 59.018 0.050 0.000 1.886 95 C CB -1.005 26.757 27.740 0.036 0.000 2.468 95 C HN 0.703 nan 8.230 nan 0.000 0.553 96 I N 5.114 125.765 120.570 0.135 0.000 2.925 96 I HA 0.651 4.820 4.170 -0.001 0.000 0.296 96 I C 0.562 176.739 176.117 0.101 0.000 1.413 96 I CA 0.219 61.608 61.300 0.148 0.000 0.932 96 I CB 0.106 38.239 38.000 0.222 0.000 1.873 96 I HN 0.883 nan 8.210 nan 0.000 0.619 97 G N 3.396 112.239 108.800 0.073 0.000 2.483 97 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.196 97 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.196 97 G C -1.007 173.921 174.900 0.046 0.000 2.335 97 G CA -0.001 45.132 45.100 0.054 0.000 1.576 97 G HN 0.505 nan 8.290 nan 0.000 0.499 98 L N 0.792 122.043 121.223 0.046 0.000 2.422 98 L HA 0.924 5.263 4.340 -0.001 0.000 0.264 98 L C -0.685 176.200 176.870 0.025 0.000 0.984 98 L CA 0.098 54.962 54.840 0.040 0.000 0.819 98 L CB 2.081 44.167 42.059 0.044 0.000 1.330 98 L HN 1.580 nan 8.230 nan 0.000 0.410 99 A N 4.088 126.917 122.820 0.014 0.000 2.605 99 A HA 0.926 5.245 4.320 -0.001 0.000 0.293 99 A C -0.873 176.691 177.584 -0.033 0.000 1.216 99 A CA 0.173 52.203 52.037 -0.012 0.000 0.742 99 A CB 0.749 19.735 19.000 -0.023 0.000 1.170 99 A HN 1.138 nan 8.150 nan 0.000 0.443 100 A N 1.710 124.501 122.820 -0.049 0.000 2.380 100 A HA 0.955 5.274 4.320 -0.001 0.000 0.315 100 A C 0.422 177.916 177.584 -0.151 0.000 1.101 100 A CA 0.174 52.136 52.037 -0.126 0.000 0.771 100 A CB 0.872 19.810 19.000 -0.104 0.000 1.287 100 A HN 2.617 nan 8.150 nan 0.000 0.436 104 S N 0.606 116.285 115.700 -0.035 0.000 2.461 104 S HA 0.207 4.676 4.470 -0.001 0.000 0.228 104 S C 2.238 176.831 174.600 -0.011 0.000 1.005 104 S CA 1.040 59.221 58.200 -0.032 0.000 0.942 104 S CB 0.087 63.256 63.200 -0.052 0.000 0.776 104 S HN 0.263 nan 8.310 nan 0.000 0.514 105 L N 0.844 122.065 121.223 -0.004 0.000 2.044 105 L HA 0.115 4.455 4.340 -0.001 0.000 0.205 105 L C 2.371 179.270 176.870 0.048 0.000 1.075 105 L CA 1.121 55.963 54.840 0.002 0.000 0.747 105 L CB -0.284 41.762 42.059 -0.021 0.000 0.903 105 L HN 0.303 nan 8.230 nan 0.000 0.435 106 L N -1.069 120.201 121.223 0.079 0.000 2.046 106 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 106 L C 2.499 179.396 176.870 0.045 0.000 1.077 106 L CA 0.855 55.777 54.840 0.136 0.000 0.747 106 L CB -0.647 41.515 42.059 0.171 0.000 0.896 106 L HN 0.313 nan 8.230 nan 0.000 0.432 107 L N 0.465 121.671 121.223 -0.028 0.000 2.017 107 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 107 L C 2.598 179.449 176.870 -0.031 0.000 1.073 107 L CA 2.084 56.892 54.840 -0.055 0.000 0.745 107 L CB -0.650 41.377 42.059 -0.053 0.000 0.894 107 L HN 0.138 nan 8.230 nan 0.000 0.432 108 A N -0.790 122.015 122.820 -0.025 0.000 2.015 108 A HA 0.034 4.353 4.320 -0.001 0.000 0.219 108 A C 2.161 179.637 177.584 -0.180 0.000 1.163 108 A CA 1.138 53.155 52.037 -0.033 0.000 0.646 108 A CB -1.318 17.694 19.000 0.019 0.000 0.806 108 A HN 0.539 nan 8.150 nan 0.000 0.448 109 G N -0.297 108.363 108.800 -0.232 0.000 2.920 109 G HA2 0.356 4.316 3.960 -0.001 0.000 0.208 109 G HA3 0.356 4.316 3.960 -0.001 0.000 0.208 109 G C 0.822 175.590 174.900 -0.219 0.000 1.159 109 G CA 0.466 45.278 45.100 -0.481 0.000 0.784 109 G HN 0.719 nan 8.290 nan 0.000 0.535 110 G N -0.008 108.747 108.800 -0.076 0.000 2.690 110 G HA2 0.450 4.409 3.960 -0.001 0.000 0.239 110 G HA3 0.450 4.409 3.960 -0.001 0.000 0.239 110 G C 0.614 175.523 174.900 0.015 0.000 1.233 110 G CA 0.133 45.231 45.100 -0.003 0.000 0.847 110 G HN 0.633 nan 8.290 nan 0.000 0.588 111 A N 0.642 123.474 122.820 0.020 0.000 2.584 111 A HA 0.210 4.529 4.320 -0.001 0.000 0.239 111 A C 0.976 178.575 177.584 0.026 0.000 1.043 111 A CA 0.300 52.351 52.037 0.025 0.000 0.756 111 A CB -0.048 18.956 19.000 0.006 0.000 0.963 111 A HN 0.778 nan 8.150 nan 0.000 0.511 112 K N 1.769 122.191 120.400 0.036 0.000 2.511 112 K HA 0.158 4.477 4.320 -0.001 0.000 0.277 112 K C 1.380 177.976 176.600 -0.008 0.000 1.025 112 K CA 1.433 57.727 56.287 0.012 0.000 1.112 112 K CB -0.226 32.275 32.500 0.001 0.000 0.859 112 K HN 1.738 nan 8.250 nan 0.000 0.485 113 G N 3.544 112.321 108.800 -0.039 0.000 2.184 113 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.264 113 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.264 113 G C 0.205 175.081 174.900 -0.040 0.000 0.975 113 G CA 0.783 45.864 45.100 -0.031 0.000 0.642 113 G HN 0.684 nan 8.290 nan 0.000 0.536 114 K N -0.185 120.168 120.400 -0.077 0.000 2.676 114 K HA 0.223 4.542 4.320 -0.001 0.000 0.205 114 K C 0.430 176.926 176.600 -0.174 0.000 1.084 114 K CA -0.451 55.784 56.287 -0.088 0.000 1.057 114 K CB 0.851 33.415 32.500 0.107 0.000 0.791 114 K HN 0.270 nan 8.250 nan 0.000 0.484 115 R N 0.812 121.141 120.500 -0.285 0.000 2.229 115 R HA 0.353 4.692 4.340 -0.001 0.000 0.328 115 R C -0.912 175.214 176.300 -0.289 0.000 1.009 115 R CA -0.363 55.632 56.100 -0.175 0.000 0.864 115 R CB 0.586 30.828 30.300 -0.096 0.000 1.085 115 R HN 0.012 nan 8.270 nan 0.000 0.453 116 Y N -0.083 120.237 120.300 0.033 0.000 2.598 116 Y HA 0.543 5.093 4.550 -0.001 0.000 0.340 116 Y C 0.283 176.196 175.900 0.021 0.000 1.038 116 Y CA -0.834 57.296 58.100 0.049 0.000 1.100 116 Y CB 2.583 41.063 38.460 0.034 0.000 1.281 116 Y HN 0.429 nan 8.280 nan 0.000 0.488 117 S N 1.239 117.074 115.700 0.225 0.000 2.566 117 S HA 0.516 4.985 4.470 -0.001 0.000 0.273 117 S C -1.622 173.058 174.600 0.132 0.000 1.157 117 S CA -0.601 57.682 58.200 0.138 0.000 0.938 117 S CB 0.489 63.743 63.200 0.091 0.000 1.087 117 S HN 0.468 nan 8.310 nan 0.000 0.474 118 L N 5.502 126.792 121.223 0.113 0.000 2.482 118 L HA 0.318 4.658 4.340 -0.001 0.000 0.273 118 L C -1.068 175.847 176.870 0.075 0.000 1.228 118 L CA -1.113 53.783 54.840 0.092 0.000 0.827 118 L CB -0.223 41.890 42.059 0.090 0.000 1.099 118 L HN 0.515 nan 8.230 nan 0.000 0.494 119 P HA -0.048 nan 4.420 nan 0.000 0.221 119 P C 0.854 178.179 177.300 0.042 0.000 1.150 119 P CA 0.861 63.992 63.100 0.052 0.000 0.800 119 P CB 0.360 32.087 31.700 0.044 0.000 0.787 120 S N -0.887 114.836 115.700 0.038 0.000 2.575 120 S HA 0.098 4.567 4.470 -0.001 0.000 0.215 120 S C 0.892 175.509 174.600 0.030 0.000 0.966 120 S CA -0.116 58.101 58.200 0.028 0.000 0.911 120 S CB -0.485 62.727 63.200 0.021 0.000 0.780 120 S HN 0.118 nan 8.310 nan 0.000 0.514 121 S N 2.498 118.222 115.700 0.041 0.000 2.563 121 S HA 0.100 4.569 4.470 -0.001 0.000 0.284 121 S C 0.174 174.798 174.600 0.039 0.000 1.331 121 S CA 0.050 58.275 58.200 0.043 0.000 1.047 121 S CB 0.432 63.663 63.200 0.052 0.000 0.859 121 S HN 0.424 nan 8.310 nan 0.000 0.514 122 Q N 0.966 120.793 119.800 0.044 0.000 2.282 122 Q HA 0.597 4.936 4.340 -0.001 0.000 0.260 122 Q C -0.825 175.215 176.000 0.066 0.000 0.964 122 Q CA -0.463 55.378 55.803 0.064 0.000 0.880 122 Q CB 1.333 30.118 28.738 0.078 0.000 1.286 122 Q HN 0.489 nan 8.270 nan 0.000 0.445 126 H N 1.217 120.220 119.070 -0.111 0.000 2.894 126 H HA 0.381 4.937 4.556 -0.001 0.000 0.282 126 H C -2.055 173.237 175.328 -0.059 0.000 1.448 126 H CA -1.102 54.886 56.048 -0.099 0.000 1.158 126 H CB 1.222 30.908 29.762 -0.128 0.000 1.818 126 H HN 0.877 nan 8.280 nan 0.000 0.493 127 Q N 0.496 120.261 119.800 -0.058 0.000 2.256 127 Q HA 0.530 4.870 4.340 -0.001 0.000 0.232 127 Q C -2.617 173.223 176.000 -0.266 0.000 0.965 127 Q CA -1.945 53.790 55.803 -0.114 0.000 0.908 127 Q CB 0.841 29.528 28.738 -0.085 0.000 1.209 127 Q HN 0.340 nan 8.270 nan 0.000 0.489 128 P HA 0.055 nan 4.420 nan 0.000 0.269 128 P C -1.141 176.078 177.300 -0.135 0.000 1.209 128 P CA 0.148 63.183 63.100 -0.108 0.000 0.776 128 P CB 0.404 32.078 31.700 -0.043 0.000 0.876 129 L N 1.508 122.669 121.223 -0.103 0.000 2.342 129 L HA 0.867 5.206 4.340 -0.001 0.000 0.271 129 L C 0.967 177.829 176.870 -0.013 0.000 1.008 129 L CA -0.051 54.748 54.840 -0.069 0.000 0.818 129 L CB 2.068 44.086 42.059 -0.069 0.000 1.296 129 L HN 0.600 nan 8.230 nan 0.000 0.427 130 G N 0.155 108.958 108.800 0.006 0.000 2.529 130 G HA2 0.694 4.653 3.960 -0.001 0.000 0.238 130 G HA3 0.694 4.653 3.960 -0.001 0.000 0.238 130 G C -0.837 174.093 174.900 0.051 0.000 1.207 130 G CA -0.043 45.081 45.100 0.039 0.000 0.928 130 G HN 1.020 nan 8.290 nan 0.000 0.495 131 G N -1.727 107.126 108.800 0.088 0.000 2.348 131 G HA2 0.503 4.463 3.960 -0.001 0.000 0.606 131 G HA3 0.503 4.463 3.960 -0.001 0.000 0.606 131 G C -1.864 173.127 174.900 0.152 0.000 1.466 131 G CA -0.137 45.022 45.100 0.098 0.000 0.950 131 G HN 1.549 nan 8.290 nan 0.000 0.657 132 F N 0.542 120.443 119.950 -0.082 0.000 2.588 132 F HA 0.885 5.412 4.527 -0.000 0.000 0.310 132 F C -0.147 175.589 175.800 -0.106 0.000 1.082 132 F CA -1.237 56.666 58.000 -0.162 0.000 0.929 132 F CB 2.291 41.095 39.000 -0.327 0.000 1.254 132 F HN 0.542 nan 8.300 nan 0.000 0.455 133 R N 2.148 122.249 120.500 -0.666 0.000 2.514 133 R HA 0.855 5.195 4.340 -0.001 0.000 0.301 133 R C -0.094 175.849 176.300 -0.596 0.000 0.962 133 R CA -0.245 55.589 56.100 -0.444 0.000 0.882 133 R CB 1.472 31.575 30.300 -0.328 0.000 1.143 133 R HN 0.995 nan 8.270 nan 0.000 0.452 134 G N 0.663 109.329 108.800 -0.224 0.000 2.351 134 G HA2 0.004 3.964 3.960 -0.001 0.000 0.279 134 G HA3 0.004 3.964 3.960 -0.001 0.000 0.279 134 G C -1.397 173.517 174.900 0.022 0.000 1.297 134 G CA -1.035 44.004 45.100 -0.102 0.000 0.886 134 G HN 0.456 nan 8.290 nan 0.000 0.493 135 Q N -0.066 119.775 119.800 0.068 0.000 2.432 135 Q HA 0.417 4.756 4.340 -0.001 0.000 0.264 135 Q C 1.731 177.783 176.000 0.087 0.000 1.035 135 Q CA 0.256 56.099 55.803 0.066 0.000 0.908 135 Q CB 1.251 30.029 28.738 0.066 0.000 1.280 135 Q HN 0.946 nan 8.270 nan 0.000 0.455 136 A N 1.993 124.848 122.820 0.059 0.000 1.917 136 A HA -0.233 4.086 4.320 -0.001 0.000 0.219 136 A C 2.169 179.792 177.584 0.065 0.000 1.182 136 A CA 2.187 54.258 52.037 0.057 0.000 0.633 136 A CB -0.600 18.422 19.000 0.037 0.000 0.819 136 A HN 0.748 nan 8.150 nan 0.000 0.448 137 S N 0.065 115.799 115.700 0.058 0.000 2.374 137 S HA -0.176 4.293 4.470 -0.001 0.000 0.227 137 S C 1.567 176.206 174.600 0.065 0.000 1.037 137 S CA 1.576 59.806 58.200 0.050 0.000 1.024 137 S CB -0.423 62.802 63.200 0.042 0.000 0.861 137 S HN 0.639 nan 8.310 nan 0.000 0.456 138 D N 0.813 121.277 120.400 0.106 0.000 2.194 138 D HA 0.092 4.732 4.640 -0.001 0.000 0.204 138 D C 1.811 178.189 176.300 0.129 0.000 0.964 138 D CA 0.570 54.644 54.000 0.124 0.000 0.846 138 D CB -0.209 40.744 40.800 0.255 0.000 0.962 138 D HN 0.368 nan 8.370 nan 0.000 0.490 139 I N 1.077 121.752 120.570 0.174 0.000 2.353 139 I HA -0.184 3.985 4.170 -0.001 0.000 0.248 139 I C 2.487 178.665 176.117 0.102 0.000 1.119 139 I CA 0.850 62.251 61.300 0.168 0.000 1.417 139 I CB -0.080 38.005 38.000 0.141 0.000 1.078 139 I HN -0.036 nan 8.210 nan 0.000 0.421 140 E N 1.679 121.921 120.200 0.070 0.000 2.051 140 E HA -0.238 4.111 4.350 -0.001 0.000 0.192 140 E C 2.334 178.946 176.600 0.019 0.000 0.991 140 E CA 1.507 57.930 56.400 0.039 0.000 0.799 140 E CB -0.049 29.667 29.700 0.028 0.000 0.748 140 E HN 0.442 nan 8.360 nan 0.000 0.449 141 I N 0.285 120.861 120.570 0.011 0.000 2.163 141 I HA -0.281 3.888 4.170 -0.001 0.000 0.243 141 I C 2.252 178.300 176.117 -0.114 0.000 1.085 141 I CA 1.594 62.862 61.300 -0.054 0.000 1.347 141 I CB -0.292 37.664 38.000 -0.074 0.000 1.044 141 I HN 0.212 nan 8.210 nan 0.000 0.408 142 H N 0.140 119.115 119.070 -0.159 0.000 2.428 142 H HA 0.004 4.559 4.556 -0.001 0.000 0.296 142 H C 2.239 177.525 175.328 -0.070 0.000 1.062 142 H CA 1.243 57.195 56.048 -0.160 0.000 1.350 142 H CB -0.198 29.408 29.762 -0.259 0.000 1.403 142 H HN 0.321 nan 8.280 nan 0.000 0.533 143 A N 1.108 123.969 122.820 0.069 0.000 1.877 143 A HA -0.222 4.098 4.320 -0.001 0.000 0.216 143 A C 2.091 179.676 177.584 0.001 0.000 1.186 143 A CA 1.845 53.904 52.037 0.037 0.000 0.620 143 A CB -0.305 18.717 19.000 0.036 0.000 0.822 143 A HN 0.342 nan 8.150 nan 0.000 0.443 144 K N -0.369 120.020 120.400 -0.018 0.000 2.057 144 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 144 K C 2.116 178.687 176.600 -0.048 0.000 1.049 144 K CA 1.335 57.603 56.287 -0.032 0.000 0.931 144 K CB -0.260 32.217 32.500 -0.038 0.000 0.714 144 K HN 0.622 nan 8.250 nan 0.000 0.440 145 N N 1.160 119.813 118.700 -0.078 0.000 2.084 145 N HA -0.162 4.577 4.740 -0.001 0.000 0.190 145 N C 1.901 177.377 175.510 -0.057 0.000 1.030 145 N CA 0.949 53.944 53.050 -0.092 0.000 0.849 145 N CB 0.031 38.418 38.487 -0.167 0.000 1.012 145 N HN 0.142 nan 8.380 nan 0.000 0.423 146 I N 1.102 121.651 120.570 -0.036 0.000 2.361 146 I HA -0.220 3.949 4.170 -0.001 0.000 0.251 146 I C 1.978 178.084 176.117 -0.019 0.000 1.133 146 I CA 0.638 61.928 61.300 -0.017 0.000 1.413 146 I CB 0.067 38.071 38.000 0.006 0.000 1.073 146 I HN 0.230 nan 8.210 nan 0.000 0.424 147 L N 0.242 121.454 121.223 -0.019 0.000 2.083 147 L HA -0.208 4.131 4.340 -0.001 0.000 0.209 147 L C 2.713 179.571 176.870 -0.021 0.000 1.083 147 L CA 1.282 56.111 54.840 -0.018 0.000 0.752 147 L CB -0.539 41.511 42.059 -0.015 0.000 0.899 147 L HN 0.164 nan 8.230 nan 0.000 0.433 148 R N -0.066 120.417 120.500 -0.027 0.000 2.081 148 R HA -0.139 4.201 4.340 -0.001 0.000 0.235 148 R C 2.278 178.561 176.300 -0.027 0.000 1.131 148 R CA 1.409 57.492 56.100 -0.028 0.000 0.960 148 R CB -0.434 29.844 30.300 -0.036 0.000 0.856 148 R HN 0.321 nan 8.270 nan 0.000 0.436 149 I N 0.998 121.551 120.570 -0.029 0.000 2.252 149 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 149 I C 2.633 178.737 176.117 -0.023 0.000 1.102 149 I CA 1.216 62.501 61.300 -0.027 0.000 1.385 149 I CB -0.257 37.729 38.000 -0.024 0.000 1.064 149 I HN 0.147 nan 8.210 nan 0.000 0.414 150 K N 0.938 121.326 120.400 -0.020 0.000 2.034 150 K HA -0.331 3.988 4.320 -0.001 0.000 0.214 150 K C 1.837 178.430 176.600 -0.013 0.000 1.051 150 K CA 2.573 58.850 56.287 -0.017 0.000 0.931 150 K CB -0.233 32.257 32.500 -0.018 0.000 0.715 150 K HN 0.236 nan 8.250 nan 0.000 0.446 151 D N -0.214 120.178 120.400 -0.014 0.000 2.084 151 D HA -0.138 4.501 4.640 -0.001 0.000 0.194 151 D C 1.957 178.248 176.300 -0.014 0.000 0.990 151 D CA 1.511 55.504 54.000 -0.012 0.000 0.826 151 D CB 0.064 40.856 40.800 -0.013 0.000 0.971 151 D HN 0.202 nan 8.370 nan 0.000 0.453 152 R N -0.311 120.176 120.500 -0.022 0.000 2.091 152 R HA -0.077 4.262 4.340 -0.001 0.000 0.238 152 R C 2.615 178.891 176.300 -0.039 0.000 1.136 152 R CA 1.097 57.179 56.100 -0.030 0.000 0.959 152 R CB -0.449 29.830 30.300 -0.034 0.000 0.856 152 R HN 0.290 nan 8.270 nan 0.000 0.437 153 L N 0.598 121.798 121.223 -0.039 0.000 2.013 153 L HA -0.255 4.085 4.340 -0.001 0.000 0.212 153 L C 1.871 178.732 176.870 -0.014 0.000 1.073 153 L CA 1.700 56.514 54.840 -0.042 0.000 0.753 153 L CB -0.629 41.415 42.059 -0.025 0.000 0.890 153 L HN 0.334 nan 8.230 nan 0.000 0.432 154 N N -0.237 118.464 118.700 0.002 0.000 2.104 154 N HA -0.201 4.538 4.740 -0.001 0.000 0.190 154 N C 1.764 177.290 175.510 0.027 0.000 1.024 154 N CA 1.144 54.206 53.050 0.021 0.000 0.853 154 N CB -0.013 38.485 38.487 0.018 0.000 1.008 154 N HN 0.317 nan 8.380 nan 0.000 0.424 155 K N 0.428 120.836 120.400 0.013 0.000 2.155 155 K HA -0.019 4.301 4.320 -0.001 0.000 0.203 155 K C 1.940 178.568 176.600 0.047 0.000 1.052 155 K CA 0.578 56.877 56.287 0.020 0.000 0.948 155 K CB 0.031 32.529 32.500 -0.002 0.000 0.728 155 K HN 0.003 nan 8.250 nan 0.000 0.448 156 V N 1.915 121.846 119.914 0.028 0.000 2.295 156 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 156 V C 2.189 178.402 176.094 0.200 0.000 1.049 156 V CA 1.639 63.988 62.300 0.082 0.000 1.024 156 V CB -0.391 31.370 31.823 -0.102 0.000 0.648 156 V HN 0.288 nan 8.190 nan 0.000 0.447 157 L N -0.052 121.242 121.223 0.119 0.000 2.046 157 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 157 L C 2.725 179.667 176.870 0.120 0.000 1.077 157 L CA 1.552 56.475 54.840 0.139 0.000 0.747 157 L CB -0.793 41.330 42.059 0.107 0.000 0.896 157 L HN 0.380 nan 8.230 nan 0.000 0.432 158 A N -0.644 122.227 122.820 0.085 0.000 1.933 158 A HA -0.301 4.018 4.320 -0.001 0.000 0.218 158 A C 2.088 179.697 177.584 0.042 0.000 1.175 158 A CA 1.986 54.049 52.037 0.043 0.000 0.628 158 A CB -0.781 18.240 19.000 0.035 0.000 0.814 158 A HN 0.512 nan 8.150 nan 0.000 0.444 159 H N -1.115 117.936 119.070 -0.032 0.000 2.357 159 H HA -0.098 4.458 4.556 -0.001 0.000 0.301 159 H C 1.907 177.137 175.328 -0.163 0.000 1.082 159 H CA 2.106 58.086 56.048 -0.113 0.000 1.342 159 H CB -0.175 29.488 29.762 -0.165 0.000 1.389 159 H HN 0.600 nan 8.280 nan 0.000 0.511 160 H N -1.464 117.598 119.070 -0.013 0.000 2.544 160 H HA 0.029 4.584 4.556 -0.001 0.000 0.269 160 H C 1.853 177.130 175.328 -0.086 0.000 0.970 160 H CA 1.475 57.482 56.048 -0.068 0.000 1.219 160 H CB 0.267 30.070 29.762 0.068 0.000 1.421 160 H HN 0.586 nan 8.280 nan 0.000 0.555 161 T N -3.661 110.905 114.554 0.019 0.000 3.037 161 T HA 0.208 4.557 4.350 -0.001 0.000 0.252 161 T C 1.807 176.432 174.700 -0.126 0.000 1.073 161 T CA 0.788 62.858 62.100 -0.051 0.000 1.091 161 T CB 0.330 69.154 68.868 -0.073 0.000 0.935 161 T HN 0.387 nan 8.240 nan 0.000 0.488 162 G N 0.710 109.432 108.800 -0.130 0.000 2.157 162 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.248 162 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.248 162 G C -0.087 174.735 174.900 -0.129 0.000 0.979 162 G CA 0.169 45.190 45.100 -0.132 0.000 0.650 162 G HN 0.777 nan 8.290 nan 0.000 0.529 163 Q N 1.175 120.883 119.800 -0.153 0.000 2.306 163 Q HA 0.482 4.822 4.340 -0.001 0.000 0.241 163 Q C 0.210 176.157 176.000 -0.087 0.000 0.948 163 Q CA -0.316 55.385 55.803 -0.170 0.000 0.886 163 Q CB 0.524 29.098 28.738 -0.273 0.000 1.227 163 Q HN 0.324 nan 8.270 nan 0.000 0.457 164 D N 1.880 122.238 120.400 -0.069 0.000 2.399 164 D HA -0.069 4.571 4.640 -0.001 0.000 0.241 164 D C 0.956 177.247 176.300 -0.015 0.000 1.133 164 D CA -0.099 53.881 54.000 -0.033 0.000 0.890 164 D CB 0.776 41.561 40.800 -0.025 0.000 1.201 164 D HN 0.502 nan 8.370 nan 0.000 0.432 165 L N 2.751 123.972 121.223 -0.003 0.000 2.013 165 L HA -0.255 4.085 4.340 -0.001 0.000 0.212 165 L C 1.758 178.636 176.870 0.014 0.000 1.073 165 L CA 2.008 56.854 54.840 0.009 0.000 0.753 165 L CB -0.540 41.524 42.059 0.007 0.000 0.890 165 L HN 0.306 nan 8.230 nan 0.000 0.432 166 E N -0.827 119.378 120.200 0.009 0.000 2.097 166 E HA -0.202 4.147 4.350 -0.001 0.000 0.196 166 E C 2.086 178.700 176.600 0.023 0.000 1.000 166 E CA 1.950 58.358 56.400 0.013 0.000 0.804 166 E CB -0.943 28.761 29.700 0.008 0.000 0.740 166 E HN 0.511 nan 8.360 nan 0.000 0.454 167 T N 1.283 115.851 114.554 0.022 0.000 2.684 167 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 167 T C 1.756 176.508 174.700 0.087 0.000 1.036 167 T CA 1.194 63.321 62.100 0.045 0.000 1.148 167 T CB -0.180 68.697 68.868 0.014 0.000 0.863 167 T HN 0.046 nan 8.240 nan 0.000 0.436 168 I N 1.126 121.743 120.570 0.079 0.000 2.163 168 I HA -0.128 4.041 4.170 -0.001 0.000 0.243 168 I C 2.613 178.775 176.117 0.075 0.000 1.085 168 I CA 1.086 62.452 61.300 0.109 0.000 1.347 168 I CB -1.603 36.448 38.000 0.084 0.000 1.044 168 I HN 0.116 nan 8.210 nan 0.000 0.408 169 V N 0.979 120.921 119.914 0.047 0.000 2.324 169 V HA -0.311 3.809 4.120 -0.001 0.000 0.250 169 V C 2.603 178.714 176.094 0.029 0.000 1.060 169 V CA 1.989 64.307 62.300 0.030 0.000 1.042 169 V CB -0.691 31.143 31.823 0.019 0.000 0.650 169 V HN 0.304 nan 8.190 nan 0.000 0.450 170 K N -0.145 120.277 120.400 0.037 0.000 2.062 170 K HA -0.090 4.229 4.320 -0.001 0.000 0.205 170 K C 1.694 178.314 176.600 0.033 0.000 1.051 170 K CA 1.194 57.500 56.287 0.032 0.000 0.941 170 K CB -0.351 32.170 32.500 0.035 0.000 0.719 170 K HN 0.426 nan 8.250 nan 0.000 0.440 171 D N -0.900 119.532 120.400 0.054 0.000 2.363 171 D HA -0.043 4.596 4.640 -0.001 0.000 0.220 171 D C 0.780 177.077 176.300 -0.006 0.000 0.994 171 D CA 1.063 55.082 54.000 0.032 0.000 0.890 171 D CB 0.274 41.123 40.800 0.082 0.000 0.906 171 D HN 0.365 nan 8.370 nan 0.000 0.530 172 T N -3.122 111.441 114.554 0.014 0.000 3.129 172 T HA 0.061 4.411 4.350 -0.001 0.000 0.267 172 T C 1.180 175.884 174.700 0.006 0.000 1.018 172 T CA -0.337 61.770 62.100 0.011 0.000 0.903 172 T CB 0.579 69.466 68.868 0.032 0.000 1.067 172 T HN -0.238 nan 8.240 nan 0.000 0.549 173 D N 1.777 122.177 120.400 -0.001 0.000 2.144 173 D HA -0.015 4.624 4.640 -0.001 0.000 0.199 173 D C 0.942 177.233 176.300 -0.017 0.000 0.984 173 D CA 1.014 55.009 54.000 -0.008 0.000 0.834 173 D CB 0.323 41.121 40.800 -0.003 0.000 0.955 173 D HN 0.443 nan 8.370 nan 0.000 0.465 174 R N -0.120 120.371 120.500 -0.014 0.000 2.888 174 R HA 0.278 4.618 4.340 -0.001 0.000 0.264 174 R C -0.971 175.310 176.300 -0.032 0.000 1.045 174 R CA -0.939 55.152 56.100 -0.016 0.000 0.962 174 R CB 1.041 31.337 30.300 -0.007 0.000 1.210 174 R HN -0.010 nan 8.270 nan 0.000 0.479 175 D N 1.685 122.059 120.400 -0.045 0.000 2.583 175 D HA -0.079 4.561 4.640 -0.001 0.000 0.232 175 D C -0.413 175.697 176.300 -0.317 0.000 1.128 175 D CA 1.046 54.922 54.000 -0.206 0.000 0.859 175 D CB 0.385 41.016 40.800 -0.282 0.000 1.169 175 D HN 0.245 nan 8.370 nan 0.000 0.481 176 N N 2.464 120.896 118.700 -0.446 0.000 2.540 176 N HA 0.190 4.929 4.740 -0.001 0.000 0.275 176 N C -1.317 173.945 175.510 -0.412 0.000 1.053 176 N CA -0.446 52.409 53.050 -0.325 0.000 0.876 176 N CB 0.382 38.733 38.487 -0.226 0.000 1.284 176 N HN 0.068 nan 8.380 nan 0.000 0.518 181 D N 1.260 121.683 120.400 0.039 0.000 2.178 181 D HA -0.155 4.484 4.640 -0.001 0.000 0.202 181 D C 1.235 177.558 176.300 0.039 0.000 0.974 181 D CA 1.570 55.593 54.000 0.037 0.000 0.841 181 D CB -0.473 40.348 40.800 0.035 0.000 0.953 181 D HN 0.678 nan 8.370 nan 0.000 0.478 182 E N 0.616 120.839 120.200 0.038 0.000 2.107 182 E HA -0.001 4.348 4.350 -0.001 0.000 0.191 182 E C 2.265 178.905 176.600 0.066 0.000 0.982 182 E CA 0.993 57.420 56.400 0.045 0.000 0.809 182 E CB -0.090 29.625 29.700 0.025 0.000 0.756 182 E HN 0.401 nan 8.360 nan 0.000 0.459 183 A N 1.729 124.578 122.820 0.048 0.000 1.930 183 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 183 A C 2.057 179.691 177.584 0.084 0.000 1.175 183 A CA 1.499 53.575 52.037 0.064 0.000 0.627 183 A CB -0.330 18.690 19.000 0.033 0.000 0.815 183 A HN 0.065 nan 8.150 nan 0.000 0.443 184 K N -0.166 120.261 120.400 0.044 0.000 2.026 184 K HA -0.109 4.210 4.320 -0.001 0.000 0.208 184 K C 2.113 178.723 176.600 0.017 0.000 1.048 184 K CA 1.331 57.622 56.287 0.006 0.000 0.929 184 K CB -0.354 32.141 32.500 -0.008 0.000 0.713 184 K HN 0.342 nan 8.250 nan 0.000 0.439 185 A N -0.064 122.785 122.820 0.048 0.000 1.972 185 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 185 A C 1.953 179.583 177.584 0.077 0.000 1.169 185 A CA 1.235 53.301 52.037 0.049 0.000 0.635 185 A CB -0.691 18.346 19.000 0.061 0.000 0.810 185 A HN 0.590 nan 8.150 nan 0.000 0.446 186 Y N -0.529 119.759 120.300 -0.020 0.000 2.519 186 Y HA 0.270 4.820 4.550 -0.001 0.000 0.287 186 Y C 1.693 177.580 175.900 -0.023 0.000 1.128 186 Y CA 0.924 59.014 58.100 -0.017 0.000 1.282 186 Y CB 0.178 38.632 38.460 -0.010 0.000 1.027 186 Y HN 0.468 nan 8.280 nan 0.000 0.551 187 G N -0.537 108.282 108.800 0.032 0.000 2.179 187 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.220 187 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.220 187 G C 0.901 175.817 174.900 0.026 0.000 0.990 187 G CA 0.344 45.424 45.100 -0.034 0.000 0.646 187 G HN 0.384 nan 8.290 nan 0.000 0.517 188 L N 0.456 121.742 121.223 0.105 0.000 2.156 188 L HA 0.343 4.683 4.340 -0.001 0.000 0.208 188 L C 1.741 178.625 176.870 0.023 0.000 1.095 188 L CA 1.510 56.404 54.840 0.091 0.000 0.770 188 L CB -0.200 41.928 42.059 0.114 0.000 0.914 188 L HN 0.644 nan 8.230 nan 0.000 0.439 189 I N -5.986 114.579 120.570 -0.008 0.000 3.145 189 I HA 0.344 4.514 4.170 -0.001 0.000 0.313 189 I C -0.323 175.708 176.117 -0.143 0.000 1.122 189 I CA -0.823 60.439 61.300 -0.063 0.000 0.987 189 I CB 1.873 39.852 38.000 -0.036 0.000 1.236 189 I HN -0.210 nan 8.210 nan 0.000 0.453 190 D N -0.392 119.850 120.400 -0.263 0.000 2.324 190 D HA 0.142 4.781 4.640 -0.001 0.000 0.212 190 D C -0.061 175.790 176.300 -0.749 0.000 0.984 190 D CA 1.039 54.736 54.000 -0.504 0.000 0.885 190 D CB 0.437 40.898 40.800 -0.565 0.000 0.996 190 D HN 0.474 nan 8.370 nan 0.000 0.505 191 H N -0.155 118.811 119.070 -0.173 0.000 2.894 191 H HA 0.355 4.911 4.556 -0.001 0.000 0.367 191 H C -0.819 174.553 175.328 0.073 0.000 1.144 191 H CA -0.552 55.473 56.048 -0.039 0.000 1.180 191 H CB 2.472 32.232 29.762 -0.005 0.000 1.758 191 H HN -0.276 nan 8.280 nan 0.000 0.541 192 V N 4.262 124.300 119.914 0.207 0.000 2.350 192 V HA 0.271 4.390 4.120 -0.001 0.000 0.276 192 V C 0.442 176.643 176.094 0.178 0.000 1.028 192 V CA -0.456 61.944 62.300 0.168 0.000 0.860 192 V CB 1.278 33.163 31.823 0.104 0.000 0.990 192 V HN 0.544 nan 8.190 nan 0.000 0.453 193 I N 3.005 123.678 120.570 0.172 0.000 2.441 193 I HA 0.423 4.592 4.170 -0.001 0.000 0.295 193 I C 0.882 177.040 176.117 0.068 0.000 0.994 193 I CA 0.055 61.423 61.300 0.113 0.000 1.144 193 I CB 2.040 40.089 38.000 0.081 0.000 1.314 193 I HN 0.688 nan 8.210 nan 0.000 0.445 194 E N 2.802 123.029 120.200 0.045 0.000 2.332 194 E HA 0.204 4.553 4.350 -0.001 0.000 0.202 194 E C -0.199 176.411 176.600 0.017 0.000 0.877 194 E CA 0.088 56.508 56.400 0.033 0.000 0.979 194 E CB 0.903 30.621 29.700 0.031 0.000 0.969 194 E HN 0.536 nan 8.360 nan 0.000 0.495 195 S N -0.497 115.207 115.700 0.007 0.000 2.541 195 S HA 0.318 4.787 4.470 -0.001 0.000 0.280 195 S C 0.169 174.757 174.600 -0.021 0.000 1.112 195 S CA -0.630 57.567 58.200 -0.005 0.000 0.925 195 S CB 2.052 65.251 63.200 -0.002 0.000 1.067 195 S HN 0.052 nan 8.310 nan 0.000 0.479 196 R N 1.373 121.855 120.500 -0.030 0.000 2.115 196 R HA -0.038 4.302 4.340 -0.001 0.000 0.230 196 R C 1.239 177.515 176.300 -0.040 0.000 1.111 196 R CA 1.557 57.628 56.100 -0.048 0.000 0.976 196 R CB -0.009 30.260 30.300 -0.051 0.000 0.870 196 R HN 0.752 nan 8.270 nan 0.000 0.445 197 E N -0.231 119.953 120.200 -0.026 0.000 2.482 197 E HA 0.049 4.398 4.350 -0.001 0.000 0.196 197 E C -0.007 176.583 176.600 -0.016 0.000 1.047 197 E CA 0.169 56.557 56.400 -0.020 0.000 0.869 197 E CB 0.220 29.912 29.700 -0.014 0.000 0.836 197 E HN 0.191 nan 8.360 nan 0.000 0.520 198 A N 1.669 124.479 122.820 -0.016 0.000 2.309 198 A HA 0.520 4.839 4.320 -0.001 0.000 0.298 198 A C 0.046 177.621 177.584 -0.015 0.000 1.165 198 A CA -0.606 51.425 52.037 -0.009 0.000 0.821 198 A CB 0.471 19.471 19.000 0.000 0.000 1.102 198 A HN 0.102 nan 8.150 nan 0.000 0.500 199 I N 0.000 120.564 120.570 -0.010 0.000 2.984 199 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 199 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 199 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 199 I HN 0.000 nan 8.210 nan 0.000 0.494