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 3gze_1_A DATA FIRST_RESID 38 DATA SEQUENCE WRGEVVHLSW SPRAFLLKNF LSDEECDYIV EKARPKMVKS SVVDNESGKS DATA SEQUENCE VDSEIRTSTG TWFAKGEDSV ISKIEKRVAQ VTMIPLENHE GLQVLHYHDG DATA SEQUENCE QKYEPHYDYF HDPVNAGPEH GGQRVVTMLM YLTTVEEGGE TVLPNAEQKV DATA SEQUENCE TGDGWSEcAK RGLAVKPIKG DALMFYSLKP DGSNDPASLH GScPTLKGDK DATA SEQUENCE WSATKWIHVA PIG 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 38 W HA 0.000 nan 4.660 nan 0.000 0.303 38 W C 0.000 176.520 176.519 0.002 0.000 1.175 38 W CA 0.000 57.316 57.345 -0.048 0.000 1.226 38 W CB 0.000 29.404 29.460 -0.093 0.000 1.126 39 R N 3.986 123.844 120.500 -1.070 0.000 2.572 39 R HA 0.652 4.658 4.340 -0.555 0.000 0.273 39 R C -1.100 174.417 176.300 -1.306 0.000 1.168 39 R CA -0.075 55.358 56.100 -1.112 0.000 1.021 39 R CB 1.089 31.112 30.300 -0.462 0.000 1.249 39 R HN 1.029 nan 8.270 nan 0.000 0.423 40 G N 2.078 110.043 108.800 -1.392 0.000 2.649 40 G HA2 0.333 3.959 3.960 -0.555 0.000 0.290 40 G HA3 0.333 3.959 3.960 -0.555 0.000 0.290 40 G C -1.417 173.334 174.900 -0.250 0.000 1.426 40 G CA -0.886 43.825 45.100 -0.649 0.000 0.794 40 G HN 0.515 nan 8.290 nan 0.000 0.483 41 E N -1.045 119.143 120.200 -0.020 0.000 2.534 41 E HA 0.312 4.328 4.350 -0.555 0.000 0.264 41 E C -0.226 176.489 176.600 0.192 0.000 0.981 41 E CA 0.461 56.907 56.400 0.077 0.000 0.948 41 E CB 1.212 30.969 29.700 0.094 0.000 0.934 41 E HN 0.248 nan 8.360 nan 0.000 0.459 42 V N 3.757 123.773 119.914 0.169 0.000 2.482 42 V HA 0.234 4.021 4.120 -0.555 0.000 0.295 42 V C -0.978 175.229 176.094 0.188 0.000 1.026 42 V CA -0.857 61.575 62.300 0.220 0.000 0.856 42 V CB 1.903 33.856 31.823 0.216 0.000 1.001 42 V HN 0.483 nan 8.190 nan 0.000 0.424 43 V N 5.654 125.674 119.914 0.177 0.000 2.333 43 V HA 0.448 4.234 4.120 -0.555 0.000 0.274 43 V C 0.323 176.491 176.094 0.122 0.000 1.028 43 V CA -0.413 61.970 62.300 0.139 0.000 0.851 43 V CB 1.005 32.886 31.823 0.097 0.000 1.000 43 V HN 0.960 nan 8.190 nan 0.000 0.456 44 H N 6.346 125.439 119.070 0.040 0.000 3.145 44 H HA 0.068 4.291 4.556 -0.555 0.000 0.288 44 H C 0.334 175.530 175.328 -0.220 0.000 0.969 44 H CA 0.775 56.746 56.048 -0.128 0.000 1.444 44 H CB 1.093 30.757 29.762 -0.164 0.000 1.500 44 H HN 0.802 nan 8.280 nan 0.000 0.552 45 L N 3.488 124.241 121.223 -0.783 0.000 2.200 45 L HA 0.053 4.060 4.340 -0.555 0.000 0.200 45 L C 0.833 177.263 176.870 -0.732 0.000 1.072 45 L CA 0.502 55.001 54.840 -0.567 0.000 0.787 45 L CB 0.164 41.999 42.059 -0.373 0.000 0.957 45 L HN 0.457 nan 8.230 nan 0.000 0.459 46 S N -3.149 111.845 115.700 -1.176 0.000 2.567 46 S HA 0.195 4.332 4.470 -0.555 0.000 0.270 46 S C -1.121 173.051 174.600 -0.714 0.000 1.152 46 S CA -0.743 57.026 58.200 -0.717 0.000 0.835 46 S CB 0.582 63.554 63.200 -0.379 0.000 1.115 46 S HN 0.222 nan 8.310 nan 0.000 0.459 47 W N 1.731 122.993 121.300 -0.064 0.000 2.683 47 W HA 0.368 4.695 4.660 -0.554 0.000 0.267 47 W C 1.079 177.596 176.519 -0.004 0.000 1.243 47 W CA -0.064 57.307 57.345 0.045 0.000 1.380 47 W CB 0.432 29.962 29.460 0.118 0.000 1.063 47 W HN 0.556 nan 8.180 nan 0.000 0.599 48 S N 1.810 117.633 115.700 0.205 0.000 2.622 48 S HA 0.316 4.453 4.470 -0.555 0.000 0.283 48 S C -2.270 172.350 174.600 0.033 0.000 1.197 48 S CA -1.930 56.340 58.200 0.117 0.000 1.146 48 S CB 0.353 63.615 63.200 0.105 0.000 1.007 48 S HN -0.252 nan 8.310 nan 0.000 0.478 49 P HA 0.294 nan 4.420 nan 0.000 0.279 49 P C -0.896 176.430 177.300 0.043 0.000 1.282 49 P CA -0.701 62.444 63.100 0.075 0.000 0.788 49 P CB 0.658 32.404 31.700 0.078 0.000 1.139 50 R N -0.072 120.513 120.500 0.142 0.000 2.242 50 R HA 0.581 4.588 4.340 -0.555 0.000 0.334 50 R C -0.275 176.032 176.300 0.012 0.000 1.071 50 R CA -0.133 56.021 56.100 0.090 0.000 0.922 50 R CB 0.124 30.612 30.300 0.314 0.000 1.023 50 R HN 0.511 nan 8.270 nan 0.000 0.458 51 A N 4.126 126.600 122.820 -0.578 0.000 2.427 51 A HA 0.677 4.663 4.320 -0.555 0.000 0.298 51 A C -1.328 175.690 177.584 -0.943 0.000 1.036 51 A CA -0.658 51.102 52.037 -0.461 0.000 0.701 51 A CB 0.915 19.763 19.000 -0.253 0.000 1.250 51 A HN 0.560 nan 8.150 nan 0.000 0.412 52 F N 1.295 121.206 119.950 -0.065 0.000 2.556 52 F HA 0.621 4.814 4.527 -0.556 0.000 0.314 52 F C -0.384 175.397 175.800 -0.031 0.000 1.106 52 F CA -0.748 57.213 58.000 -0.066 0.000 0.911 52 F CB 2.237 41.233 39.000 -0.008 0.000 1.190 52 F HN 0.454 nan 8.300 nan 0.000 0.448 53 L N 4.089 125.393 121.223 0.134 0.000 2.287 53 L HA 0.603 4.610 4.340 -0.555 0.000 0.287 53 L C -1.281 175.683 176.870 0.156 0.000 1.022 53 L CA -0.497 54.414 54.840 0.120 0.000 0.814 53 L CB 0.789 42.911 42.059 0.105 0.000 1.217 53 L HN 0.444 nan 8.230 nan 0.000 0.420 54 L N 6.078 127.366 121.223 0.109 0.000 2.260 54 L HA 0.420 4.427 4.340 -0.555 0.000 0.289 54 L C -0.007 177.024 176.870 0.268 0.000 1.057 54 L CA -0.150 54.806 54.840 0.193 0.000 0.811 54 L CB 0.627 42.627 42.059 -0.098 0.000 1.184 54 L HN 0.397 nan 8.230 nan 0.000 0.429 55 K N 3.175 123.802 120.400 0.377 0.000 2.258 55 K HA 0.166 4.153 4.320 -0.555 0.000 0.284 55 K C 0.492 177.344 176.600 0.421 0.000 1.051 55 K CA -0.163 56.310 56.287 0.310 0.000 0.923 55 K CB 0.514 33.147 32.500 0.221 0.000 1.046 55 K HN 0.614 nan 8.250 nan 0.000 0.474 56 N N 2.069 120.958 118.700 0.315 0.000 2.754 56 N HA -0.235 4.172 4.740 -0.555 0.000 0.248 56 N C 0.377 176.142 175.510 0.424 0.000 1.093 56 N CA -0.084 53.151 53.050 0.309 0.000 0.699 56 N CB -0.587 38.055 38.487 0.258 0.000 1.016 56 N HN 0.522 nan 8.380 nan 0.000 0.552 57 F N 0.620 120.620 119.950 0.083 0.000 2.126 57 F HA 0.056 4.249 4.527 -0.557 0.000 0.299 57 F C 0.878 176.511 175.800 -0.278 0.000 1.096 57 F CA 1.411 59.167 58.000 -0.407 0.000 1.255 57 F CB 0.218 38.900 39.000 -0.530 0.000 0.997 57 F HN 0.127 nan 8.300 nan 0.000 0.479 58 L N 0.328 121.524 121.223 -0.044 0.000 2.334 58 L HA 0.310 4.317 4.340 -0.555 0.000 0.276 58 L C 0.373 177.243 176.870 0.001 0.000 1.014 58 L CA -1.030 53.759 54.840 -0.085 0.000 0.815 58 L CB 1.632 43.686 42.059 -0.008 0.000 1.268 58 L HN -0.028 nan 8.230 nan 0.000 0.428 59 S N -0.354 115.333 115.700 -0.022 0.000 2.585 59 S HA 0.074 4.210 4.470 -0.555 0.000 0.273 59 S C 0.544 175.150 174.600 0.009 0.000 1.339 59 S CA -0.661 57.542 58.200 0.005 0.000 1.028 59 S CB 1.181 64.373 63.200 -0.014 0.000 0.906 59 S HN 0.593 nan 8.310 nan 0.000 0.528 60 D N 1.633 122.044 120.400 0.018 0.000 2.158 60 D HA -0.117 4.189 4.640 -0.555 0.000 0.197 60 D C 1.701 178.003 176.300 0.004 0.000 0.995 60 D CA 1.720 55.730 54.000 0.016 0.000 0.846 60 D CB -0.329 40.480 40.800 0.015 0.000 0.941 60 D HN 0.773 nan 8.370 nan 0.000 0.456 61 E N 0.636 120.834 120.200 -0.003 0.000 2.106 61 E HA -0.118 3.899 4.350 -0.555 0.000 0.192 61 E C 2.017 178.616 176.600 -0.001 0.000 0.984 61 E CA 0.760 57.157 56.400 -0.006 0.000 0.806 61 E CB -0.065 29.623 29.700 -0.019 0.000 0.750 61 E HN 0.413 nan 8.360 nan 0.000 0.458 62 E N -0.281 119.903 120.200 -0.027 0.000 2.047 62 E HA -0.157 3.859 4.350 -0.555 0.000 0.191 62 E C 2.073 178.681 176.600 0.012 0.000 0.987 62 E CA 1.157 57.533 56.400 -0.039 0.000 0.799 62 E CB -0.152 29.499 29.700 -0.082 0.000 0.752 62 E HN 0.271 nan 8.360 nan 0.000 0.449 63 C N 1.434 120.736 119.300 0.004 0.000 2.413 63 C HA -0.144 3.983 4.460 -0.555 0.000 0.276 63 C C 2.214 177.185 174.990 -0.033 0.000 1.236 63 C CA 0.709 59.730 59.018 0.005 0.000 1.735 63 C CB -0.770 26.984 27.740 0.024 0.000 2.031 63 C HN 0.462 nan 8.230 nan 0.000 0.474 64 D N -0.692 119.690 120.400 -0.030 0.000 2.097 64 D HA -0.156 4.151 4.640 -0.555 0.000 0.195 64 D C 1.727 177.977 176.300 -0.082 0.000 0.989 64 D CA 1.381 55.336 54.000 -0.075 0.000 0.827 64 D CB -0.704 40.069 40.800 -0.044 0.000 0.966 64 D HN 0.681 nan 8.370 nan 0.000 0.456 65 Y N 1.110 121.331 120.300 -0.133 0.000 2.165 65 Y HA -0.202 4.016 4.550 -0.553 0.000 0.286 65 Y C 2.168 177.966 175.900 -0.170 0.000 1.155 65 Y CA 1.382 59.402 58.100 -0.135 0.000 1.164 65 Y CB -0.238 38.152 38.460 -0.117 0.000 0.978 65 Y HN -0.091 nan 8.280 nan 0.000 0.513 66 I N -1.265 119.293 120.570 -0.020 0.000 2.286 66 I HA -0.248 3.589 4.170 -0.555 0.000 0.245 66 I C 2.208 178.198 176.117 -0.212 0.000 1.104 66 I CA 0.866 62.088 61.300 -0.132 0.000 1.397 66 I CB -0.374 37.586 38.000 -0.067 0.000 1.072 66 I HN 0.061 nan 8.210 nan 0.000 0.417 67 V N 0.504 120.236 119.914 -0.303 0.000 2.343 67 V HA -0.236 3.551 4.120 -0.555 0.000 0.247 67 V C 2.503 178.245 176.094 -0.587 0.000 1.051 67 V CA 1.657 63.573 62.300 -0.641 0.000 1.036 67 V CB -0.587 30.672 31.823 -0.939 0.000 0.654 67 V HN 0.380 nan 8.190 nan 0.000 0.451 68 E N 0.122 120.069 120.200 -0.422 0.000 2.077 68 E HA -0.158 3.858 4.350 -0.555 0.000 0.193 68 E C 2.281 178.727 176.600 -0.257 0.000 0.989 68 E CA 0.935 57.134 56.400 -0.335 0.000 0.800 68 E CB -0.293 29.232 29.700 -0.292 0.000 0.746 68 E HN 0.456 nan 8.360 nan 0.000 0.452 69 K N 0.398 120.629 120.400 -0.282 0.000 2.148 69 K HA 0.031 4.018 4.320 -0.555 0.000 0.204 69 K C 1.966 178.649 176.600 0.138 0.000 1.050 69 K CA 0.983 57.205 56.287 -0.108 0.000 0.942 69 K CB -0.223 32.164 32.500 -0.187 0.000 0.724 69 K HN 0.080 nan 8.250 nan 0.000 0.446 70 A N 1.408 124.312 122.820 0.140 0.000 1.930 70 A HA -0.089 3.898 4.320 -0.555 0.000 0.215 70 A C 2.163 179.843 177.584 0.159 0.000 1.176 70 A CA 0.701 52.893 52.037 0.258 0.000 0.632 70 A CB -0.310 18.905 19.000 0.357 0.000 0.819 70 A HN 0.198 nan 8.150 nan 0.000 0.445 71 R N -0.102 120.422 120.500 0.040 0.000 2.162 71 R HA -0.195 3.812 4.340 -0.555 0.000 0.245 71 R C -0.630 175.736 176.300 0.110 0.000 1.129 71 R CA 2.222 58.390 56.100 0.112 0.000 0.940 71 R CB -1.725 28.552 30.300 -0.038 0.000 0.875 71 R HN 0.481 nan 8.270 nan 0.000 0.437 72 P HA -0.088 nan 4.420 nan 0.000 0.226 72 P C 0.038 177.358 177.300 0.033 0.000 1.153 72 P CA 1.368 64.490 63.100 0.037 0.000 0.777 72 P CB 0.104 31.812 31.700 0.013 0.000 0.794 73 K N -1.408 119.011 120.400 0.032 0.000 2.358 73 K HA 0.196 4.183 4.320 -0.555 0.000 0.197 73 K C 0.812 177.420 176.600 0.012 0.000 1.025 73 K CA -0.133 56.154 56.287 0.001 0.000 1.104 73 K CB 0.004 32.468 32.500 -0.061 0.000 0.855 73 K HN 0.055 nan 8.250 nan 0.000 0.531 74 M N 2.226 121.856 119.600 0.051 0.000 2.238 74 M HA 0.083 4.230 4.480 -0.555 0.000 0.350 74 M C 0.226 176.528 176.300 0.004 0.000 1.321 74 M CA 0.099 55.421 55.300 0.036 0.000 1.097 74 M CB 0.243 32.892 32.600 0.082 0.000 1.713 74 M HN -0.045 nan 8.290 nan 0.000 0.455 75 V N 1.018 120.916 119.914 -0.026 0.000 3.160 75 V HA 0.592 4.378 4.120 -0.555 0.000 0.310 75 V C -0.223 175.832 176.094 -0.065 0.000 1.181 75 V CA -1.458 60.824 62.300 -0.029 0.000 1.047 75 V CB 1.944 33.763 31.823 -0.007 0.000 1.068 75 V HN 0.790 nan 8.190 nan 0.000 0.441 76 K N 1.808 122.171 120.400 -0.062 0.000 2.484 76 K HA 0.286 4.273 4.320 -0.555 0.000 0.280 76 K C 0.321 176.862 176.600 -0.098 0.000 1.013 76 K CA 0.249 56.481 56.287 -0.092 0.000 1.029 76 K CB 0.450 32.907 32.500 -0.071 0.000 0.902 76 K HN 0.824 nan 8.250 nan 0.000 0.481 77 S N 1.291 116.898 115.700 -0.154 0.000 2.585 77 S HA 0.150 4.287 4.470 -0.555 0.000 0.273 77 S C 0.080 174.601 174.600 -0.131 0.000 1.339 77 S CA -0.755 57.351 58.200 -0.158 0.000 1.028 77 S CB 1.000 64.045 63.200 -0.259 0.000 0.906 77 S HN 0.689 nan 8.310 nan 0.000 0.528 78 S N 0.225 115.877 115.700 -0.079 0.000 2.634 78 S HA 0.850 4.986 4.470 -0.555 0.000 0.296 78 S C -0.429 174.131 174.600 -0.067 0.000 1.104 78 S CA -0.837 57.326 58.200 -0.062 0.000 0.920 78 S CB 1.193 64.391 63.200 -0.003 0.000 1.111 78 S HN 0.841 nan 8.310 nan 0.000 0.493 79 V N -1.199 118.683 119.914 -0.054 0.000 3.126 79 V HA 0.946 4.733 4.120 -0.555 0.000 0.314 79 V C -0.213 175.893 176.094 0.019 0.000 1.138 79 V CA -0.866 61.420 62.300 -0.022 0.000 1.034 79 V CB 1.192 32.996 31.823 -0.032 0.000 1.075 79 V HN 1.297 nan 8.190 nan 0.000 0.442 80 V N -0.721 119.228 119.914 0.059 0.000 2.472 80 V HA 0.516 4.303 4.120 -0.555 0.000 0.290 80 V C 0.100 176.236 176.094 0.070 0.000 1.037 80 V CA -0.426 61.909 62.300 0.059 0.000 0.908 80 V CB 1.287 33.150 31.823 0.066 0.000 0.985 80 V HN 1.041 nan 8.190 nan 0.000 0.454 81 D N 3.485 123.912 120.400 0.046 0.000 2.425 81 D HA 0.010 4.317 4.640 -0.555 0.000 0.247 81 D C 0.884 177.241 176.300 0.094 0.000 1.147 81 D CA 0.116 54.150 54.000 0.056 0.000 0.879 81 D CB 0.993 41.814 40.800 0.035 0.000 1.179 81 D HN 0.646 nan 8.370 nan 0.000 0.456 82 N N 2.808 121.583 118.700 0.126 0.000 2.272 82 N HA -0.160 4.247 4.740 -0.555 0.000 0.185 82 N C 1.000 176.674 175.510 0.273 0.000 1.014 82 N CA 1.042 54.225 53.050 0.221 0.000 0.870 82 N CB 0.253 38.841 38.487 0.168 0.000 0.975 82 N HN 0.562 nan 8.380 nan 0.000 0.433 83 E N -0.765 119.531 120.200 0.161 0.000 2.206 83 E HA 0.084 4.101 4.350 -0.555 0.000 0.195 83 E C 1.882 178.512 176.600 0.051 0.000 0.935 83 E CA 0.544 57.012 56.400 0.114 0.000 0.875 83 E CB -0.205 29.552 29.700 0.096 0.000 0.841 83 E HN 0.372 nan 8.360 nan 0.000 0.477 84 S N -0.864 114.860 115.700 0.039 0.000 2.483 84 S HA 0.215 4.352 4.470 -0.555 0.000 0.221 84 S C 1.743 176.335 174.600 -0.013 0.000 1.030 84 S CA 0.920 59.127 58.200 0.011 0.000 0.925 84 S CB 0.491 63.696 63.200 0.009 0.000 0.795 84 S HN 0.276 nan 8.310 nan 0.000 0.511 85 G N 1.613 110.406 108.800 -0.012 0.000 2.179 85 G HA2 -0.319 3.308 3.960 -0.555 0.000 0.260 85 G HA3 -0.319 3.308 3.960 -0.555 0.000 0.260 85 G C 0.001 174.857 174.900 -0.074 0.000 0.977 85 G CA 0.450 45.511 45.100 -0.066 0.000 0.641 85 G HN 0.803 nan 8.290 nan 0.000 0.533 86 K N 1.201 121.579 120.400 -0.036 0.000 2.350 86 K HA 0.459 4.445 4.320 -0.555 0.000 0.279 86 K C 0.422 177.010 176.600 -0.020 0.000 1.027 86 K CA 0.171 56.439 56.287 -0.031 0.000 0.969 86 K CB 0.463 32.953 32.500 -0.016 0.000 0.954 86 K HN 0.080 nan 8.250 nan 0.000 0.474 87 S N 3.085 118.772 115.700 -0.023 0.000 2.505 87 S HA 0.276 4.412 4.470 -0.555 0.000 0.276 87 S C -0.636 173.961 174.600 -0.004 0.000 1.274 87 S CA -0.672 57.524 58.200 -0.007 0.000 1.053 87 S CB 0.104 63.303 63.200 -0.000 0.000 0.919 87 S HN 0.445 nan 8.310 nan 0.000 0.490 88 V N 2.305 122.216 119.914 -0.004 0.000 3.159 88 V HA 0.683 4.470 4.120 -0.555 0.000 0.308 88 V C -0.859 175.221 176.094 -0.023 0.000 1.190 88 V CA -1.275 61.019 62.300 -0.010 0.000 1.037 88 V CB 1.939 33.758 31.823 -0.007 0.000 1.060 88 V HN 0.694 nan 8.190 nan 0.000 0.437 89 D N 1.397 121.781 120.400 -0.027 0.000 2.256 89 D HA 0.658 4.964 4.640 -0.555 0.000 0.250 89 D C -0.417 175.858 176.300 -0.042 0.000 1.093 89 D CA 0.467 54.442 54.000 -0.042 0.000 0.882 89 D CB 1.680 42.459 40.800 -0.035 0.000 1.185 89 D HN 1.074 nan 8.370 nan 0.000 0.437 90 S N 2.239 117.904 115.700 -0.059 0.000 2.533 90 S HA 0.129 4.266 4.470 -0.555 0.000 0.271 90 S C 0.409 174.975 174.600 -0.057 0.000 1.143 90 S CA -0.734 57.437 58.200 -0.048 0.000 0.891 90 S CB 1.554 64.728 63.200 -0.042 0.000 1.105 90 S HN 0.559 nan 8.310 nan 0.000 0.468 91 E N 3.188 123.366 120.200 -0.036 0.000 2.331 91 E HA -0.116 3.901 4.350 -0.555 0.000 0.199 91 E C 1.449 178.034 176.600 -0.025 0.000 1.008 91 E CA 0.956 57.338 56.400 -0.030 0.000 0.843 91 E CB -0.039 29.651 29.700 -0.017 0.000 0.761 91 E HN 0.755 nan 8.360 nan 0.000 0.507 92 I N 0.536 121.094 120.570 -0.021 0.000 2.335 92 I HA -0.191 3.645 4.170 -0.555 0.000 0.251 92 I C 1.579 177.703 176.117 0.011 0.000 1.129 92 I CA 1.052 62.361 61.300 0.016 0.000 1.402 92 I CB -0.455 37.564 38.000 0.031 0.000 1.069 92 I HN 0.027 nan 8.210 nan 0.000 0.424 93 R N 0.515 120.937 120.500 -0.129 0.000 2.502 93 R HA 0.249 4.256 4.340 -0.555 0.000 0.298 93 R C 0.012 176.171 176.300 -0.235 0.000 1.018 93 R CA 0.080 55.986 56.100 -0.324 0.000 0.899 93 R CB 1.049 30.898 30.300 -0.752 0.000 1.181 93 R HN 0.109 nan 8.270 nan 0.000 0.444 94 T N -1.004 113.450 114.554 -0.167 0.000 3.231 94 T HA 0.127 4.144 4.350 -0.555 0.000 0.292 94 T C 0.510 175.089 174.700 -0.202 0.000 1.001 94 T CA -0.196 61.821 62.100 -0.139 0.000 0.920 94 T CB 0.139 68.971 68.868 -0.061 0.000 1.140 94 T HN 0.433 nan 8.240 nan 0.000 0.525 95 S N 2.048 117.534 115.700 -0.358 0.000 2.606 95 S HA 0.519 4.656 4.470 -0.555 0.000 0.257 95 S C 0.490 174.836 174.600 -0.423 0.000 1.327 95 S CA -0.267 57.571 58.200 -0.604 0.000 0.984 95 S CB 0.502 63.010 63.200 -1.153 0.000 0.941 95 S HN 0.666 nan 8.310 nan 0.000 0.576 96 T N -2.730 111.558 114.554 -0.442 0.000 2.950 96 T HA 0.837 4.853 4.350 -0.555 0.000 0.288 96 T C 0.107 174.634 174.700 -0.287 0.000 1.035 96 T CA -0.388 61.539 62.100 -0.288 0.000 1.028 96 T CB 1.323 70.067 68.868 -0.207 0.000 1.109 96 T HN 1.226 nan 8.240 nan 0.000 0.514 97 G N -0.866 107.818 108.800 -0.195 0.000 2.660 97 G HA2 0.636 4.263 3.960 -0.555 0.000 0.290 97 G HA3 0.636 4.263 3.960 -0.555 0.000 0.290 97 G C -1.242 173.564 174.900 -0.158 0.000 1.432 97 G CA -0.496 44.484 45.100 -0.199 0.000 0.807 97 G HN 0.928 nan 8.290 nan 0.000 0.485 98 T N -1.481 112.944 114.554 -0.216 0.000 2.731 98 T HA 0.668 4.684 4.350 -0.555 0.000 0.300 98 T C -2.055 172.425 174.700 -0.367 0.000 1.283 98 T CA -0.536 61.440 62.100 -0.206 0.000 1.005 98 T CB 1.205 69.990 68.868 -0.139 0.000 1.420 98 T HN 0.504 nan 8.240 nan 0.000 0.503 99 W N 0.684 121.899 121.300 -0.142 0.000 2.844 99 W HA 0.745 5.076 4.660 -0.548 0.000 0.340 99 W C -1.323 175.003 176.519 -0.320 0.000 1.093 99 W CA -0.768 56.534 57.345 -0.072 0.000 1.212 99 W CB 1.313 30.781 29.460 0.014 0.000 1.422 99 W HN 0.426 nan 8.180 nan 0.000 0.515 100 F N 2.147 122.303 119.950 0.343 0.000 2.467 100 F HA 0.653 4.845 4.527 -0.559 0.000 0.336 100 F C 0.737 176.672 175.800 0.225 0.000 1.123 100 F CA -1.089 57.047 58.000 0.225 0.000 0.964 100 F CB 1.059 40.154 39.000 0.158 0.000 1.136 100 F HN 0.390 nan 8.300 nan 0.000 0.447 101 A N 3.612 126.607 122.820 0.292 0.000 2.425 101 A HA 0.353 4.339 4.320 -0.555 0.000 0.242 101 A C 0.033 177.737 177.584 0.200 0.000 1.077 101 A CA -0.633 51.525 52.037 0.200 0.000 0.781 101 A CB 0.185 19.258 19.000 0.122 0.000 1.020 101 A HN 0.790 nan 8.150 nan 0.000 0.494 102 K N 0.587 121.078 120.400 0.150 0.000 2.412 102 K HA 0.381 4.368 4.320 -0.555 0.000 0.281 102 K C 1.151 177.804 176.600 0.087 0.000 1.027 102 K CA 1.138 57.495 56.287 0.117 0.000 0.989 102 K CB 0.318 32.871 32.500 0.088 0.000 0.935 102 K HN 1.388 nan 8.250 nan 0.000 0.475 103 G N 2.393 111.237 108.800 0.074 0.000 2.184 103 G HA2 -0.357 3.270 3.960 -0.555 0.000 0.264 103 G HA3 -0.357 3.270 3.960 -0.555 0.000 0.264 103 G C 0.556 175.494 174.900 0.064 0.000 0.975 103 G CA 0.733 45.864 45.100 0.051 0.000 0.642 103 G HN 0.811 nan 8.290 nan 0.000 0.536 104 E N -0.015 120.245 120.200 0.100 0.000 2.494 104 E HA 0.306 4.322 4.350 -0.555 0.000 0.193 104 E C 0.383 177.054 176.600 0.119 0.000 1.074 104 E CA 0.436 56.904 56.400 0.114 0.000 0.867 104 E CB 0.452 30.244 29.700 0.155 0.000 0.924 104 E HN 0.317 nan 8.360 nan 0.000 0.502 105 D N -0.609 119.846 120.400 0.091 0.000 2.878 105 D HA 0.070 4.377 4.640 -0.555 0.000 0.211 105 D C -0.082 176.224 176.300 0.010 0.000 1.271 105 D CA -0.367 53.680 54.000 0.077 0.000 0.845 105 D CB 1.890 42.760 40.800 0.116 0.000 1.679 105 D HN -0.070 nan 8.370 nan 0.000 0.536 106 S N 1.444 117.133 115.700 -0.018 0.000 2.382 106 S HA -0.092 4.045 4.470 -0.555 0.000 0.228 106 S C 1.985 176.505 174.600 -0.133 0.000 1.027 106 S CA 0.998 59.158 58.200 -0.066 0.000 0.991 106 S CB 0.164 63.323 63.200 -0.069 0.000 0.823 106 S HN 0.483 nan 8.310 nan 0.000 0.469 107 V N 1.684 121.460 119.914 -0.230 0.000 2.358 107 V HA -0.078 3.708 4.120 -0.555 0.000 0.246 107 V C 1.955 177.911 176.094 -0.231 0.000 1.047 107 V CA 1.423 63.502 62.300 -0.369 0.000 1.035 107 V CB -0.517 30.777 31.823 -0.883 0.000 0.658 107 V HN 0.449 nan 8.190 nan 0.000 0.452 108 I N -0.473 120.005 120.570 -0.153 0.000 2.617 108 I HA -0.114 3.723 4.170 -0.555 0.000 0.256 108 I C 2.440 178.520 176.117 -0.063 0.000 1.167 108 I CA 0.807 62.045 61.300 -0.103 0.000 1.469 108 I CB -0.233 37.706 38.000 -0.102 0.000 1.098 108 I HN 0.203 nan 8.210 nan 0.000 0.436 109 S N 0.766 116.434 115.700 -0.054 0.000 2.382 109 S HA -0.161 3.976 4.470 -0.555 0.000 0.228 109 S C 1.970 176.537 174.600 -0.055 0.000 1.027 109 S CA 1.242 59.420 58.200 -0.037 0.000 0.991 109 S CB -0.123 63.060 63.200 -0.027 0.000 0.823 109 S HN 0.370 nan 8.310 nan 0.000 0.469 110 K N 0.719 121.071 120.400 -0.081 0.000 2.057 110 K HA 0.007 3.994 4.320 -0.555 0.000 0.207 110 K C 1.952 178.490 176.600 -0.102 0.000 1.049 110 K CA 1.177 57.410 56.287 -0.089 0.000 0.931 110 K CB -0.314 32.118 32.500 -0.113 0.000 0.714 110 K HN 0.328 nan 8.250 nan 0.000 0.440 111 I N 1.163 121.664 120.570 -0.115 0.000 2.179 111 I HA -0.271 3.565 4.170 -0.555 0.000 0.242 111 I C 2.137 178.231 176.117 -0.038 0.000 1.088 111 I CA 1.361 62.591 61.300 -0.118 0.000 1.357 111 I CB -0.228 37.713 38.000 -0.098 0.000 1.051 111 I HN 0.194 nan 8.210 nan 0.000 0.409 112 E N 0.959 121.147 120.200 -0.020 0.000 2.049 112 E HA -0.277 3.740 4.350 -0.555 0.000 0.198 112 E C 2.188 178.781 176.600 -0.012 0.000 1.007 112 E CA 1.483 57.888 56.400 0.007 0.000 0.809 112 E CB -0.071 29.624 29.700 -0.009 0.000 0.749 112 E HN 0.397 nan 8.360 nan 0.000 0.450 113 K N 0.293 120.674 120.400 -0.033 0.000 2.097 113 K HA -0.163 3.823 4.320 -0.555 0.000 0.206 113 K C 2.249 178.857 176.600 0.012 0.000 1.049 113 K CA 0.953 57.225 56.287 -0.026 0.000 0.933 113 K CB -0.108 32.375 32.500 -0.028 0.000 0.717 113 K HN -0.010 nan 8.250 nan 0.000 0.442 114 R N 0.770 121.269 120.500 -0.003 0.000 2.092 114 R HA -0.095 3.911 4.340 -0.555 0.000 0.231 114 R C 1.990 178.390 176.300 0.167 0.000 1.119 114 R CA 0.959 57.063 56.100 0.008 0.000 0.970 114 R CB 0.008 30.158 30.300 -0.251 0.000 0.864 114 R HN -0.015 nan 8.270 nan 0.000 0.440 115 V N 0.754 120.790 119.914 0.202 0.000 2.453 115 V HA -0.150 3.637 4.120 -0.555 0.000 0.247 115 V C 2.379 178.601 176.094 0.213 0.000 1.048 115 V CA 1.773 64.213 62.300 0.233 0.000 1.049 115 V CB -0.402 31.537 31.823 0.194 0.000 0.672 115 V HN 0.501 nan 8.190 nan 0.000 0.457 116 A N -1.049 121.890 122.820 0.198 0.000 1.969 116 A HA -0.193 3.794 4.320 -0.555 0.000 0.218 116 A C 2.195 179.859 177.584 0.133 0.000 1.169 116 A CA 1.267 53.412 52.037 0.180 0.000 0.635 116 A CB -0.335 18.654 19.000 -0.019 0.000 0.810 116 A HN 0.497 nan 8.150 nan 0.000 0.445 117 Q N -0.258 119.613 119.800 0.118 0.000 2.079 117 Q HA -0.110 3.896 4.340 -0.555 0.000 0.200 117 Q C 2.462 178.544 176.000 0.137 0.000 0.974 117 Q CA 2.013 57.887 55.803 0.119 0.000 0.840 117 Q CB -0.785 28.028 28.738 0.125 0.000 0.898 117 Q HN 0.736 nan 8.270 nan 0.000 0.430 118 V N -1.117 118.893 119.914 0.159 0.000 2.488 118 V HA -0.095 3.692 4.120 -0.555 0.000 0.246 118 V C 2.200 178.328 176.094 0.057 0.000 1.046 118 V CA 2.000 64.384 62.300 0.141 0.000 1.053 118 V CB -1.397 30.527 31.823 0.169 0.000 0.679 118 V HN 0.368 nan 8.190 nan 0.000 0.458 119 T N -3.094 111.482 114.554 0.037 0.000 3.067 119 T HA 0.095 4.112 4.350 -0.555 0.000 0.261 119 T C 1.245 175.985 174.700 0.065 0.000 1.110 119 T CA 0.873 62.974 62.100 0.001 0.000 1.113 119 T CB -0.529 68.301 68.868 -0.063 0.000 0.917 119 T HN 0.506 nan 8.240 nan 0.000 0.499 120 M N -0.149 119.506 119.600 0.091 0.000 2.751 120 M HA -0.123 4.023 4.480 -0.555 0.000 0.199 120 M C -0.897 175.470 176.300 0.111 0.000 0.550 120 M CA 0.421 55.780 55.300 0.098 0.000 0.640 120 M CB -1.848 30.804 32.600 0.088 0.000 2.351 120 M HN 0.412 nan 8.290 nan 0.000 0.613 121 I N 0.889 121.545 120.570 0.143 0.000 2.474 121 I HA 0.492 4.329 4.170 -0.555 0.000 0.294 121 I C -1.817 174.458 176.117 0.264 0.000 1.005 121 I CA -2.184 59.224 61.300 0.180 0.000 1.113 121 I CB 1.863 39.947 38.000 0.141 0.000 1.289 121 I HN -0.171 nan 8.210 nan 0.000 0.436 122 P HA 0.148 nan 4.420 nan 0.000 0.274 122 P C 0.797 178.132 177.300 0.059 0.000 1.231 122 P CA -0.321 62.838 63.100 0.098 0.000 0.790 122 P CB 1.207 32.950 31.700 0.071 0.000 0.951 123 L N 0.937 122.059 121.223 -0.168 0.000 2.197 123 L HA -0.242 3.765 4.340 -0.555 0.000 0.215 123 L C 2.058 178.870 176.870 -0.095 0.000 1.095 123 L CA 1.686 56.287 54.840 -0.398 0.000 0.764 123 L CB -0.667 41.244 42.059 -0.247 0.000 0.897 123 L HN 0.380 nan 8.230 nan 0.000 0.436 124 E N -0.290 119.924 120.200 0.024 0.000 2.204 124 E HA -0.147 3.870 4.350 -0.555 0.000 0.194 124 E C 1.534 178.209 176.600 0.125 0.000 0.989 124 E CA 0.735 57.173 56.400 0.063 0.000 0.824 124 E CB -0.161 29.568 29.700 0.049 0.000 0.756 124 E HN 0.417 nan 8.360 nan 0.000 0.477 125 N N -0.275 118.564 118.700 0.233 0.000 2.398 125 N HA -0.011 4.396 4.740 -0.555 0.000 0.188 125 N C -0.481 175.237 175.510 0.347 0.000 1.122 125 N CA 0.271 53.484 53.050 0.270 0.000 0.866 125 N CB 0.146 38.792 38.487 0.265 0.000 0.970 125 N HN 0.322 nan 8.380 nan 0.000 0.462 126 H N 0.572 119.724 119.070 0.137 0.000 2.527 126 H HA 0.199 4.422 4.556 -0.556 0.000 0.321 126 H C 0.022 175.465 175.328 0.191 0.000 1.087 126 H CA -0.530 55.626 56.048 0.180 0.000 1.337 126 H CB 1.261 31.099 29.762 0.127 0.000 1.440 126 H HN 0.125 nan 8.280 nan 0.000 0.490 127 E N 1.344 121.778 120.200 0.390 0.000 2.410 127 E HA 0.088 4.105 4.350 -0.555 0.000 0.255 127 E C 0.684 177.504 176.600 0.367 0.000 1.194 127 E CA -0.525 56.092 56.400 0.361 0.000 0.955 127 E CB 0.653 30.672 29.700 0.533 0.000 0.988 127 E HN 0.670 nan 8.360 nan 0.000 0.461 128 G N 0.478 109.483 108.800 0.341 0.000 2.664 128 G HA2 0.139 3.765 3.960 -0.555 0.000 0.242 128 G HA3 0.139 3.765 3.960 -0.555 0.000 0.242 128 G C -0.546 174.695 174.900 0.569 0.000 1.225 128 G CA -0.555 44.789 45.100 0.406 0.000 0.849 128 G HN 0.295 nan 8.290 nan 0.000 0.581 129 L N 0.101 121.592 121.223 0.446 0.000 2.410 129 L HA 0.307 4.314 4.340 -0.555 0.000 0.273 129 L C 0.470 177.531 176.870 0.318 0.000 1.144 129 L CA -0.011 55.023 54.840 0.323 0.000 0.863 129 L CB 1.082 43.288 42.059 0.245 0.000 1.140 129 L HN 0.616 nan 8.230 nan 0.000 0.463 130 Q N 3.935 123.720 119.800 -0.026 0.000 2.314 130 Q HA 0.559 4.566 4.340 -0.555 0.000 0.259 130 Q C -1.609 174.267 176.000 -0.207 0.000 0.951 130 Q CA -0.574 54.960 55.803 -0.449 0.000 0.909 130 Q CB 1.495 29.735 28.738 -0.829 0.000 1.236 130 Q HN 0.534 nan 8.270 nan 0.000 0.444 131 V N 5.913 125.777 119.914 -0.083 0.000 2.483 131 V HA 0.532 4.318 4.120 -0.555 0.000 0.295 131 V C -0.285 175.805 176.094 -0.008 0.000 1.035 131 V CA -0.646 61.696 62.300 0.069 0.000 0.896 131 V CB 1.255 33.252 31.823 0.290 0.000 0.986 131 V HN 0.790 nan 8.190 nan 0.000 0.447 132 L N 4.031 125.267 121.223 0.021 0.000 2.354 132 L HA 0.641 4.647 4.340 -0.555 0.000 0.264 132 L C -0.602 176.146 176.870 -0.204 0.000 1.008 132 L CA -0.617 54.142 54.840 -0.134 0.000 0.819 132 L CB 2.217 44.196 42.059 -0.134 0.000 1.339 132 L HN 0.700 nan 8.230 nan 0.000 0.420 133 H N 1.637 120.304 119.070 -0.672 0.000 2.689 133 H HA 0.482 4.692 4.556 -0.577 0.000 0.346 133 H C -1.888 173.014 175.328 -0.710 0.000 1.037 133 H CA -0.548 54.925 56.048 -0.959 0.000 1.234 133 H CB 1.638 30.372 29.762 -1.712 0.000 1.572 133 H HN 0.539 nan 8.280 nan 0.000 0.524 134 Y N 4.103 124.116 120.300 -0.480 0.000 2.409 134 Y HA 0.369 4.579 4.550 -0.567 0.000 0.343 134 Y C -0.006 175.707 175.900 -0.313 0.000 0.973 134 Y CA -0.889 56.982 58.100 -0.382 0.000 1.064 134 Y CB 1.734 40.118 38.460 -0.126 0.000 1.207 134 Y HN 0.693 nan 8.280 nan 0.000 0.452 135 H N -1.341 117.596 119.070 -0.222 0.000 3.014 135 H HA 0.344 4.919 4.556 0.032 0.000 0.337 135 H C -1.384 173.902 175.328 -0.069 0.000 1.320 135 H CA -1.479 54.512 56.048 -0.094 0.000 1.128 135 H CB 1.853 31.587 29.762 -0.046 0.000 1.862 135 H HN 0.596 nan 8.280 nan 0.000 0.536 136 D N 0.981 121.380 120.400 -0.002 0.000 2.697 136 D HA -0.180 4.127 4.640 -0.555 0.000 0.238 136 D C 1.294 177.558 176.300 -0.060 0.000 1.152 136 D CA 2.127 56.061 54.000 -0.111 0.000 0.666 136 D CB -1.552 39.055 40.800 -0.322 0.000 1.037 136 D HN 1.228 nan 8.370 nan 0.000 0.423 137 G N -0.512 108.285 108.800 -0.004 0.000 2.213 137 G HA2 -0.331 3.296 3.960 -0.555 0.000 0.236 137 G HA3 -0.331 3.296 3.960 -0.555 0.000 0.236 137 G C 0.322 175.243 174.900 0.036 0.000 0.991 137 G CA 0.258 45.362 45.100 0.006 0.000 0.629 137 G HN 0.488 nan 8.290 nan 0.000 0.517 138 Q N 0.830 120.669 119.800 0.064 0.000 2.349 138 Q HA 0.446 4.453 4.340 -0.555 0.000 0.287 138 Q C 0.545 176.677 176.000 0.220 0.000 1.044 138 Q CA 1.197 57.070 55.803 0.118 0.000 0.918 138 Q CB 0.482 29.281 28.738 0.101 0.000 1.242 138 Q HN 0.756 nan 8.270 nan 0.000 0.405 139 K N 0.340 120.891 120.400 0.251 0.000 2.571 139 K HA 0.451 4.437 4.320 -0.555 0.000 0.289 139 K C -1.873 174.933 176.600 0.344 0.000 1.028 139 K CA -0.969 55.464 56.287 0.242 0.000 0.895 139 K CB 1.178 33.748 32.500 0.117 0.000 1.534 139 K HN 0.426 nan 8.250 nan 0.000 0.421 140 Y N 1.539 121.939 120.300 0.167 0.000 2.333 140 Y HA 0.319 4.537 4.550 -0.554 0.000 0.324 140 Y C -0.975 174.973 175.900 0.080 0.000 1.033 140 Y CA -1.305 56.873 58.100 0.131 0.000 1.224 140 Y CB 1.256 39.849 38.460 0.222 0.000 1.120 140 Y HN 0.776 nan 8.280 nan 0.000 0.457 141 E N 6.149 126.555 120.200 0.343 0.000 2.409 141 E HA 0.168 4.184 4.350 -0.555 0.000 0.257 141 E C -2.435 174.174 176.600 0.013 0.000 1.150 141 E CA -1.620 54.849 56.400 0.115 0.000 0.942 141 E CB 0.273 30.017 29.700 0.074 0.000 0.979 141 E HN 0.376 nan 8.360 nan 0.000 0.447 142 P HA -0.034 nan 4.420 nan 0.000 0.264 142 P C -0.901 176.169 177.300 -0.384 0.000 1.193 142 P CA 0.837 63.742 63.100 -0.324 0.000 0.763 142 P CB 0.402 31.930 31.700 -0.287 0.000 0.810 143 H N 0.807 119.426 119.070 -0.751 0.000 2.918 143 H HA 0.381 4.604 4.556 -0.556 0.000 0.303 143 H C -1.487 173.254 175.328 -0.977 0.000 1.380 143 H CA -0.747 54.841 56.048 -0.767 0.000 1.134 143 H CB 0.300 29.711 29.762 -0.586 0.000 1.842 143 H HN 0.250 nan 8.280 nan 0.000 0.533 144 Y N -0.073 119.977 120.300 -0.417 0.000 2.409 144 Y HA 0.209 4.427 4.550 -0.554 0.000 0.339 144 Y C 0.617 176.339 175.900 -0.297 0.000 1.033 144 Y CA -0.680 57.104 58.100 -0.527 0.000 1.094 144 Y CB 1.477 39.299 38.460 -1.062 0.000 1.210 144 Y HN 0.551 nan 8.280 nan 0.000 0.456 145 D N 0.406 120.825 120.400 0.032 0.000 2.289 145 D HA -0.071 4.236 4.640 -0.555 0.000 0.207 145 D C -0.003 176.065 176.300 -0.386 0.000 0.966 145 D CA 0.757 54.717 54.000 -0.068 0.000 0.868 145 D CB -0.115 40.793 40.800 0.180 0.000 0.943 145 D HN 0.519 nan 8.370 nan 0.000 0.514 146 Y N -0.417 119.806 120.300 -0.129 0.000 2.379 146 Y HA 0.376 4.594 4.550 -0.554 0.000 0.337 146 Y C -0.068 175.712 175.900 -0.201 0.000 1.238 146 Y CA -1.299 56.661 58.100 -0.233 0.000 1.405 146 Y CB 0.019 38.440 38.460 -0.064 0.000 1.310 146 Y HN -0.341 nan 8.280 nan 0.000 0.569 147 F N 1.334 121.438 119.950 0.257 0.000 2.385 147 F HA 0.225 4.418 4.527 -0.557 0.000 0.336 147 F C 1.095 177.049 175.800 0.257 0.000 1.100 147 F CA -0.526 57.582 58.000 0.178 0.000 1.116 147 F CB 0.979 40.030 39.000 0.085 0.000 1.166 147 F HN 0.753 nan 8.300 nan 0.000 0.511 148 H N 0.071 119.335 119.070 0.323 0.000 2.553 148 H HA 0.082 4.304 4.556 -0.556 0.000 0.276 148 H C -0.040 175.383 175.328 0.158 0.000 0.979 148 H CA 0.255 56.431 56.048 0.214 0.000 1.268 148 H CB 0.024 29.889 29.762 0.171 0.000 1.450 148 H HN 0.690 nan 8.280 nan 0.000 0.527 149 D N 0.112 120.589 120.400 0.129 0.000 2.344 149 D HA 0.049 4.356 4.640 -0.555 0.000 0.244 149 D C -1.656 174.620 176.300 -0.040 0.000 1.134 149 D CA -1.673 52.330 54.000 0.006 0.000 0.930 149 D CB 0.877 41.692 40.800 0.024 0.000 1.175 149 D HN 0.076 nan 8.370 nan 0.000 0.437 150 P HA 0.020 nan 4.420 nan 0.000 0.249 150 P C 0.604 177.888 177.300 -0.026 0.000 1.229 150 P CA 0.061 63.138 63.100 -0.040 0.000 0.788 150 P CB 0.364 32.042 31.700 -0.037 0.000 1.072 151 V N -0.012 119.865 119.914 -0.063 0.000 2.908 151 V HA 0.063 3.850 4.120 -0.555 0.000 0.240 151 V C 2.029 178.030 176.094 -0.154 0.000 1.117 151 V CA 0.981 63.244 62.300 -0.061 0.000 1.133 151 V CB -0.623 31.147 31.823 -0.089 0.000 0.857 151 V HN 0.075 nan 8.190 nan 0.000 0.478 152 N N 0.943 119.402 118.700 -0.402 0.000 2.457 152 N HA 0.047 4.454 4.740 -0.555 0.000 0.180 152 N C 1.253 176.483 175.510 -0.468 0.000 1.050 152 N CA 1.161 53.689 53.050 -0.870 0.000 0.906 152 N CB 0.294 37.785 38.487 -1.661 0.000 0.968 152 N HN 0.460 nan 8.380 nan 0.000 0.445 153 A N 0.301 123.093 122.820 -0.046 0.000 2.545 153 A HA 0.429 4.416 4.320 -0.555 0.000 0.277 153 A C 1.051 178.746 177.584 0.186 0.000 1.301 153 A CA -0.444 51.728 52.037 0.226 0.000 0.935 153 A CB -0.253 18.920 19.000 0.289 0.000 1.093 153 A HN 0.137 nan 8.150 nan 0.000 0.519 154 G N 0.193 109.115 108.800 0.203 0.000 2.594 154 G HA2 0.375 4.002 3.960 -0.555 0.000 0.243 154 G HA3 0.375 4.002 3.960 -0.555 0.000 0.243 154 G C -1.242 173.724 174.900 0.110 0.000 1.229 154 G CA -0.849 44.347 45.100 0.160 0.000 0.843 154 G HN 0.091 nan 8.290 nan 0.000 0.578 155 P HA -0.139 nan 4.420 nan 0.000 0.216 155 P C 1.404 178.677 177.300 -0.044 0.000 1.154 155 P CA 1.353 64.459 63.100 0.010 0.000 0.865 155 P CB 0.221 31.915 31.700 -0.010 0.000 0.789 156 E N -2.081 118.029 120.200 -0.149 0.000 2.265 156 E HA -0.172 3.845 4.350 -0.555 0.000 0.196 156 E C 1.290 177.717 176.600 -0.289 0.000 0.996 156 E CA 1.097 57.335 56.400 -0.270 0.000 0.832 156 E CB -0.864 28.581 29.700 -0.426 0.000 0.756 156 E HN 0.567 nan 8.360 nan 0.000 0.491 157 H N -1.777 117.259 119.070 -0.058 0.000 2.586 157 H HA 0.335 4.558 4.556 -0.555 0.000 0.273 157 H C 0.913 176.125 175.328 -0.195 0.000 0.997 157 H CA 0.162 56.145 56.048 -0.108 0.000 1.177 157 H CB 1.084 30.799 29.762 -0.077 0.000 1.471 157 H HN 0.234 nan 8.280 nan 0.000 0.538 158 G N 0.031 108.828 108.800 -0.005 0.000 2.144 158 G HA2 -0.080 3.547 3.960 -0.555 0.000 0.218 158 G HA3 -0.080 3.547 3.960 -0.555 0.000 0.218 158 G C 0.786 175.801 174.900 0.193 0.000 0.988 158 G CA -0.044 45.056 45.100 0.001 0.000 0.659 158 G HN 0.924 nan 8.290 nan 0.000 0.522 159 G N -0.618 108.319 108.800 0.228 0.000 2.598 159 G HA2 0.133 3.759 3.960 -0.555 0.000 0.244 159 G HA3 0.133 3.759 3.960 -0.555 0.000 0.244 159 G C 0.021 175.175 174.900 0.423 0.000 1.302 159 G CA 1.071 46.329 45.100 0.263 0.000 0.903 159 G HN 1.707 nan 8.290 nan 0.000 0.575 160 Q N 0.365 120.329 119.800 0.273 0.000 2.394 160 Q HA 0.531 4.538 4.340 -0.555 0.000 0.248 160 Q C 0.923 176.950 176.000 0.045 0.000 0.992 160 Q CA 0.254 56.185 55.803 0.213 0.000 0.888 160 Q CB 0.358 29.174 28.738 0.130 0.000 1.257 160 Q HN 0.552 nan 8.270 nan 0.000 0.462 161 R N 1.936 122.351 120.500 -0.142 0.000 2.401 161 R HA 0.116 4.122 4.340 -0.555 0.000 0.299 161 R C 0.231 176.487 176.300 -0.074 0.000 1.064 161 R CA -0.042 55.864 56.100 -0.323 0.000 1.000 161 R CB 0.715 30.772 30.300 -0.405 0.000 0.973 161 R HN 0.606 nan 8.270 nan 0.000 0.438 162 V N 3.901 123.780 119.914 -0.058 0.000 3.151 162 V HA 0.170 3.956 4.120 -0.555 0.000 0.241 162 V C -0.108 175.959 176.094 -0.045 0.000 1.173 162 V CA 0.606 62.922 62.300 0.027 0.000 1.154 162 V CB 1.243 33.114 31.823 0.079 0.000 0.898 162 V HN 0.419 nan 8.190 nan 0.000 0.473 163 V N -0.222 119.573 119.914 -0.198 0.000 2.971 163 V HA 0.673 4.459 4.120 -0.555 0.000 0.309 163 V C -0.834 174.996 176.094 -0.440 0.000 1.130 163 V CA -0.027 62.005 62.300 -0.448 0.000 0.964 163 V CB 2.416 33.788 31.823 -0.752 0.000 1.029 163 V HN 0.379 nan 8.190 nan 0.000 0.427 164 T N 6.621 120.739 114.554 -0.727 0.000 2.824 164 T HA 0.565 4.582 4.350 -0.555 0.000 0.282 164 T C -0.652 173.581 174.700 -0.779 0.000 0.993 164 T CA -0.236 61.420 62.100 -0.741 0.000 0.967 164 T CB 1.368 69.690 68.868 -0.911 0.000 0.960 164 T HN 0.729 nan 8.240 nan 0.000 0.441 165 M N 3.980 123.241 119.600 -0.565 0.000 2.205 165 M HA 0.632 4.778 4.480 -0.555 0.000 0.344 165 M C -1.617 174.415 176.300 -0.447 0.000 1.085 165 M CA -1.002 54.010 55.300 -0.481 0.000 1.001 165 M CB 0.846 33.189 32.600 -0.428 0.000 1.626 165 M HN 0.501 nan 8.290 nan 0.000 0.442 166 L N 6.533 127.518 121.223 -0.397 0.000 2.295 166 L HA 0.612 4.619 4.340 -0.555 0.000 0.281 166 L C -1.603 174.928 176.870 -0.565 0.000 1.018 166 L CA 0.002 54.592 54.840 -0.416 0.000 0.841 166 L CB 0.988 42.870 42.059 -0.295 0.000 1.218 166 L HN 0.804 nan 8.230 nan 0.000 0.424 167 M N 5.472 124.814 119.600 -0.430 0.000 2.080 167 M HA 0.375 4.522 4.480 -0.555 0.000 0.350 167 M C -1.271 174.874 176.300 -0.259 0.000 1.173 167 M CA -0.253 54.861 55.300 -0.310 0.000 1.052 167 M CB 0.938 33.470 32.600 -0.114 0.000 1.577 167 M HN 0.356 nan 8.290 nan 0.000 0.455 168 Y N 3.661 123.990 120.300 0.049 0.000 2.336 168 Y HA 0.220 4.434 4.550 -0.559 0.000 0.335 168 Y C 0.780 176.735 175.900 0.092 0.000 1.046 168 Y CA -0.327 57.820 58.100 0.079 0.000 1.198 168 Y CB 0.384 38.883 38.460 0.066 0.000 1.182 168 Y HN 0.647 nan 8.280 nan 0.000 0.502 169 L N 2.083 123.466 121.223 0.267 0.000 2.616 169 L HA 0.179 4.186 4.340 -0.555 0.000 0.229 169 L C 0.428 177.403 176.870 0.174 0.000 1.110 169 L CA 0.204 55.157 54.840 0.189 0.000 0.884 169 L CB 0.005 42.169 42.059 0.176 0.000 1.115 169 L HN 0.719 nan 8.230 nan 0.000 0.481 170 T N -4.577 110.111 114.554 0.223 0.000 2.816 170 T HA 0.400 4.416 4.350 -0.555 0.000 0.299 170 T C -0.338 174.442 174.700 0.134 0.000 1.230 170 T CA -0.593 61.611 62.100 0.173 0.000 1.007 170 T CB 2.202 71.212 68.868 0.237 0.000 1.289 170 T HN -0.236 nan 8.240 nan 0.000 0.508 171 T N 1.715 116.319 114.554 0.083 0.000 2.749 171 T HA 0.573 4.589 4.350 -0.555 0.000 0.287 171 T C -0.146 174.572 174.700 0.029 0.000 0.970 171 T CA -0.533 61.584 62.100 0.029 0.000 0.980 171 T CB 0.929 69.803 68.868 0.010 0.000 0.924 171 T HN 0.627 nan 8.240 nan 0.000 0.456 172 V N 3.929 123.841 119.914 -0.003 0.000 2.407 172 V HA 0.224 4.010 4.120 -0.555 0.000 0.278 172 V C 1.556 177.637 176.094 -0.021 0.000 1.037 172 V CA -0.425 61.879 62.300 0.007 0.000 0.900 172 V CB 1.396 33.220 31.823 0.002 0.000 0.983 172 V HN 0.949 nan 8.190 nan 0.000 0.459 173 E N 3.203 123.402 120.200 -0.000 0.000 2.015 173 E HA -0.081 3.935 4.350 -0.555 0.000 0.191 173 E C 0.649 177.230 176.600 -0.031 0.000 0.991 173 E CA 0.979 57.369 56.400 -0.016 0.000 0.802 173 E CB 0.394 30.095 29.700 0.002 0.000 0.759 173 E HN 0.775 nan 8.360 nan 0.000 0.447 174 E N -1.229 118.962 120.200 -0.015 0.000 2.246 174 E HA 0.413 4.429 4.350 -0.555 0.000 0.266 174 E C -0.437 176.159 176.600 -0.007 0.000 0.880 174 E CA 0.077 56.467 56.400 -0.017 0.000 0.762 174 E CB 1.558 31.252 29.700 -0.009 0.000 1.180 174 E HN 0.391 nan 8.360 nan 0.000 0.416 175 G N 2.434 111.228 108.800 -0.009 0.000 2.542 175 G HA2 -0.104 3.523 3.960 -0.555 0.000 0.235 175 G HA3 -0.104 3.523 3.960 -0.555 0.000 0.235 175 G C 0.711 175.599 174.900 -0.020 0.000 1.286 175 G CA -0.087 45.011 45.100 -0.002 0.000 0.904 175 G HN 1.556 nan 8.290 nan 0.000 0.577 176 G N -0.859 107.915 108.800 -0.043 0.000 2.203 176 G HA2 -0.078 3.549 3.960 -0.555 0.000 0.263 176 G HA3 -0.078 3.549 3.960 -0.555 0.000 0.263 176 G C 0.252 175.104 174.900 -0.081 0.000 1.012 176 G CA 1.786 46.825 45.100 -0.102 0.000 0.749 176 G HN 1.362 nan 8.290 nan 0.000 0.512 177 E N 0.661 120.848 120.200 -0.021 0.000 2.398 177 E HA 0.428 4.445 4.350 -0.555 0.000 0.263 177 E C 0.740 177.339 176.600 -0.001 0.000 1.046 177 E CA 0.486 56.900 56.400 0.023 0.000 0.908 177 E CB 0.475 30.256 29.700 0.135 0.000 0.963 177 E HN 0.174 nan 8.360 nan 0.000 0.431 178 T N 1.922 116.496 114.554 0.033 0.000 2.761 178 T HA 0.282 4.298 4.350 -0.555 0.000 0.296 178 T C -0.548 174.119 174.700 -0.055 0.000 0.934 178 T CA -0.495 61.621 62.100 0.026 0.000 1.091 178 T CB 0.607 69.540 68.868 0.109 0.000 0.896 178 T HN 0.187 nan 8.240 nan 0.000 0.515 179 V N 5.758 125.615 119.914 -0.095 0.000 2.555 179 V HA 0.620 4.407 4.120 -0.555 0.000 0.302 179 V C -1.220 174.764 176.094 -0.182 0.000 1.038 179 V CA -0.985 61.227 62.300 -0.147 0.000 0.887 179 V CB 1.361 33.107 31.823 -0.129 0.000 0.991 179 V HN 0.782 nan 8.190 nan 0.000 0.434 180 L N 8.352 129.451 121.223 -0.206 0.000 2.384 180 L HA 0.491 4.497 4.340 -0.555 0.000 0.261 180 L C -1.968 174.795 176.870 -0.178 0.000 1.024 180 L CA -1.152 53.561 54.840 -0.212 0.000 0.899 180 L CB 1.694 43.611 42.059 -0.238 0.000 1.243 180 L HN 0.447 nan 8.230 nan 0.000 0.449 181 P HA 0.010 nan 4.420 nan 0.000 0.229 181 P C 0.593 177.832 177.300 -0.103 0.000 1.160 181 P CA 0.839 63.858 63.100 -0.135 0.000 0.777 181 P CB 0.280 31.900 31.700 -0.134 0.000 0.814 182 N N -0.878 117.767 118.700 -0.092 0.000 2.270 182 N HA 0.158 4.565 4.740 -0.555 0.000 0.198 182 N C 0.493 175.977 175.510 -0.043 0.000 1.117 182 N CA -0.108 52.914 53.050 -0.047 0.000 0.845 182 N CB -0.295 38.189 38.487 -0.005 0.000 0.980 182 N HN 0.027 nan 8.380 nan 0.000 0.486 183 A N 1.157 123.930 122.820 -0.078 0.000 2.448 183 A HA 0.024 4.011 4.320 -0.555 0.000 0.239 183 A C 1.451 179.000 177.584 -0.059 0.000 1.080 183 A CA -0.180 51.809 52.037 -0.080 0.000 0.779 183 A CB 0.325 19.249 19.000 -0.128 0.000 1.026 183 A HN 0.429 nan 8.150 nan 0.000 0.499 184 E N 0.203 120.379 120.200 -0.040 0.000 2.274 184 E HA -0.137 3.879 4.350 -0.555 0.000 0.194 184 E C -0.175 176.405 176.600 -0.033 0.000 0.996 184 E CA 1.059 57.449 56.400 -0.017 0.000 0.840 184 E CB -0.027 29.685 29.700 0.019 0.000 0.772 184 E HN 0.717 nan 8.360 nan 0.000 0.491 185 Q N 0.955 120.718 119.800 -0.062 0.000 2.374 185 Q HA 0.312 4.319 4.340 -0.555 0.000 0.250 185 Q C -1.406 174.522 176.000 -0.121 0.000 0.918 185 Q CA -0.382 55.377 55.803 -0.074 0.000 0.778 185 Q CB 2.251 30.955 28.738 -0.055 0.000 1.328 185 Q HN -0.018 nan 8.270 nan 0.000 0.445 186 K N 0.804 121.129 120.400 -0.125 0.000 2.168 186 K HA 0.366 4.353 4.320 -0.555 0.000 0.258 186 K C 0.278 176.747 176.600 -0.220 0.000 1.010 186 K CA -0.456 55.724 56.287 -0.178 0.000 0.929 186 K CB 0.859 33.270 32.500 -0.148 0.000 0.998 186 K HN 0.394 nan 8.250 nan 0.000 0.479 187 V N -1.107 118.591 119.914 -0.359 0.000 2.785 187 V HA 0.562 4.349 4.120 -0.555 0.000 0.300 187 V C 0.053 175.955 176.094 -0.320 0.000 1.062 187 V CA -0.337 61.684 62.300 -0.465 0.000 1.029 187 V CB 1.247 32.389 31.823 -1.137 0.000 1.024 187 V HN 1.002 nan 8.190 nan 0.000 0.477 188 T N -0.408 114.056 114.554 -0.151 0.000 2.681 188 T HA 0.882 4.899 4.350 -0.555 0.000 0.296 188 T C 0.472 175.278 174.700 0.175 0.000 1.157 188 T CA -0.001 62.100 62.100 0.001 0.000 1.025 188 T CB 0.898 69.764 68.868 -0.002 0.000 1.441 188 T HN 2.549 nan 8.240 nan 0.000 0.504 189 G N 0.601 109.487 108.800 0.144 0.000 2.645 189 G HA2 -0.086 3.541 3.960 -0.555 0.000 0.239 189 G HA3 -0.086 3.541 3.960 -0.555 0.000 0.239 189 G C -1.126 173.889 174.900 0.193 0.000 1.331 189 G CA -0.127 45.061 45.100 0.148 0.000 0.890 189 G HN 1.056 nan 8.290 nan 0.000 0.572 190 D N 1.463 121.921 120.400 0.097 0.000 2.302 190 D HA 0.460 4.767 4.640 -0.555 0.000 0.248 190 D C 1.195 177.416 176.300 -0.131 0.000 1.094 190 D CA 1.458 55.465 54.000 0.011 0.000 0.897 190 D CB 0.921 41.706 40.800 -0.025 0.000 1.200 190 D HN 2.004 nan 8.370 nan 0.000 0.429 191 G N 1.720 110.433 108.800 -0.146 0.000 2.134 191 G HA2 -0.222 3.405 3.960 -0.555 0.000 0.209 191 G HA3 -0.222 3.405 3.960 -0.555 0.000 0.209 191 G C -0.647 174.005 174.900 -0.414 0.000 0.993 191 G CA -0.585 44.336 45.100 -0.298 0.000 0.669 191 G HN 0.491 nan 8.290 nan 0.000 0.519 192 W N 1.586 122.866 121.300 -0.034 0.000 2.600 192 W HA 0.627 4.952 4.660 -0.558 0.000 0.325 192 W C 0.956 177.453 176.519 -0.037 0.000 1.034 192 W CA -0.540 56.780 57.345 -0.041 0.000 1.226 192 W CB 1.496 30.931 29.460 -0.041 0.000 1.379 192 W HN 0.474 nan 8.180 nan 0.000 0.466 193 S N 0.996 116.824 115.700 0.213 0.000 2.580 193 S HA -0.023 4.113 4.470 -0.555 0.000 0.261 193 S C 1.037 175.693 174.600 0.093 0.000 1.366 193 S CA -0.083 58.182 58.200 0.109 0.000 0.996 193 S CB 0.965 64.205 63.200 0.066 0.000 0.902 193 S HN 0.600 nan 8.310 nan 0.000 0.566 194 E N -0.116 120.112 120.200 0.047 0.000 2.150 194 E HA -0.109 3.907 4.350 -0.555 0.000 0.193 194 E C 2.189 178.788 176.600 -0.000 0.000 0.985 194 E CA 1.075 57.488 56.400 0.021 0.000 0.814 194 E CB -0.858 28.849 29.700 0.011 0.000 0.752 194 E HN 0.789 nan 8.360 nan 0.000 0.466 195 c N 1.197 119.798 118.600 0.003 0.000 2.425 195 c HA 0.023 4.259 4.570 -0.555 0.000 0.277 195 c C 2.822 176.888 174.090 -0.040 0.000 1.280 195 c CA 1.229 57.548 56.329 -0.017 0.000 1.744 195 c CB -0.843 41.661 42.510 -0.010 0.000 1.989 195 c HN 0.435 nan 8.230 nan 0.000 0.491 196 A N -0.267 122.541 122.820 -0.020 0.000 2.021 196 A HA 0.045 4.032 4.320 -0.555 0.000 0.216 196 A C 2.125 179.593 177.584 -0.194 0.000 1.163 196 A CA 0.965 52.956 52.037 -0.077 0.000 0.676 196 A CB -0.467 18.569 19.000 0.060 0.000 0.818 196 A HN 0.733 nan 8.150 nan 0.000 0.453 197 K N -0.236 120.090 120.400 -0.123 0.000 2.486 197 K HA 0.029 4.016 4.320 -0.555 0.000 0.194 197 K C 1.585 178.107 176.600 -0.130 0.000 1.033 197 K CA 0.375 56.574 56.287 -0.147 0.000 1.004 197 K CB -0.021 32.438 32.500 -0.068 0.000 0.798 197 K HN 0.373 nan 8.250 nan 0.000 0.495 198 R N 0.090 120.522 120.500 -0.115 0.000 2.316 198 R HA 0.022 4.029 4.340 -0.555 0.000 0.202 198 R C 0.849 177.073 176.300 -0.128 0.000 1.029 198 R CA 0.460 56.498 56.100 -0.103 0.000 1.018 198 R CB 0.324 30.572 30.300 -0.087 0.000 0.888 198 R HN 0.161 nan 8.270 nan 0.000 0.471 199 G N -0.353 108.344 108.800 -0.172 0.000 2.619 199 G HA2 0.310 3.937 3.960 -0.555 0.000 0.305 199 G HA3 0.310 3.937 3.960 -0.555 0.000 0.305 199 G C -1.931 172.811 174.900 -0.262 0.000 1.330 199 G CA -0.941 44.044 45.100 -0.191 0.000 0.789 199 G HN 0.017 nan 8.290 nan 0.000 0.487 200 L N 0.726 121.800 121.223 -0.249 0.000 2.416 200 L HA 0.736 4.743 4.340 -0.555 0.000 0.272 200 L C 0.398 177.066 176.870 -0.338 0.000 1.161 200 L CA 0.393 55.055 54.840 -0.297 0.000 0.845 200 L CB 0.696 42.615 42.059 -0.232 0.000 1.119 200 L HN 1.213 nan 8.230 nan 0.000 0.464 201 A N 4.298 126.837 122.820 -0.468 0.000 2.556 201 A HA 0.825 4.811 4.320 -0.555 0.000 0.294 201 A C -1.605 175.837 177.584 -0.236 0.000 1.091 201 A CA -0.595 51.206 52.037 -0.394 0.000 0.704 201 A CB 1.854 20.554 19.000 -0.500 0.000 1.300 201 A HN 0.534 nan 8.150 nan 0.000 0.406 202 V N 2.419 122.347 119.914 0.023 0.000 2.483 202 V HA 0.352 4.139 4.120 -0.555 0.000 0.297 202 V C -0.597 175.573 176.094 0.127 0.000 1.027 202 V CA -1.064 61.328 62.300 0.153 0.000 0.855 202 V CB 1.744 33.626 31.823 0.097 0.000 0.995 202 V HN 0.804 nan 8.190 nan 0.000 0.424 203 K N 4.879 125.367 120.400 0.146 0.000 2.379 203 K HA 0.310 4.297 4.320 -0.555 0.000 0.284 203 K C -2.594 173.777 176.600 -0.382 0.000 1.044 203 K CA -2.034 54.191 56.287 -0.104 0.000 0.974 203 K CB 0.890 33.251 32.500 -0.232 0.000 0.962 203 K HN 0.340 nan 8.250 nan 0.000 0.474 204 P HA 0.200 nan 4.420 nan 0.000 0.270 204 P C -0.478 176.602 177.300 -0.367 0.000 1.242 204 P CA 0.147 62.752 63.100 -0.824 0.000 0.768 204 P CB 0.285 31.738 31.700 -0.411 0.000 0.820 205 I N 2.699 123.085 120.570 -0.308 0.000 2.436 205 I HA 0.276 4.113 4.170 -0.555 0.000 0.289 205 I C 0.647 176.815 176.117 0.085 0.000 1.010 205 I CA -1.177 60.089 61.300 -0.058 0.000 1.098 205 I CB 1.853 39.833 38.000 -0.034 0.000 1.266 205 I HN 0.142 nan 8.210 nan 0.000 0.434 206 K N 4.720 125.176 120.400 0.093 0.000 2.473 206 K HA 0.096 4.082 4.320 -0.555 0.000 0.277 206 K C 1.084 177.761 176.600 0.128 0.000 1.052 206 K CA 1.473 57.833 56.287 0.123 0.000 1.114 206 K CB 0.003 32.552 32.500 0.081 0.000 0.869 206 K HN 0.966 nan 8.250 nan 0.000 0.481 207 G N 3.292 112.184 108.800 0.154 0.000 2.234 207 G HA2 -0.205 3.422 3.960 -0.555 0.000 0.235 207 G HA3 -0.205 3.422 3.960 -0.555 0.000 0.235 207 G C -0.385 174.630 174.900 0.191 0.000 0.997 207 G CA 0.100 45.287 45.100 0.145 0.000 0.623 207 G HN 0.695 nan 8.290 nan 0.000 0.514 208 D N 1.219 121.755 120.400 0.226 0.000 2.304 208 D HA 0.658 4.964 4.640 -0.555 0.000 0.247 208 D C 0.475 176.901 176.300 0.210 0.000 1.089 208 D CA 1.027 55.177 54.000 0.250 0.000 0.910 208 D CB 1.517 42.482 40.800 0.274 0.000 1.199 208 D HN 0.852 nan 8.370 nan 0.000 0.426 209 A N 1.577 124.424 122.820 0.045 0.000 2.371 209 A HA 0.523 4.509 4.320 -0.555 0.000 0.311 209 A C -1.211 176.289 177.584 -0.139 0.000 1.068 209 A CA -0.709 51.207 52.037 -0.202 0.000 0.744 209 A CB 1.174 19.844 19.000 -0.550 0.000 1.239 209 A HN 0.413 nan 8.150 nan 0.000 0.435 210 L N 2.730 123.867 121.223 -0.144 0.000 2.264 210 L HA 0.659 4.666 4.340 -0.555 0.000 0.289 210 L C -0.170 176.644 176.870 -0.094 0.000 1.044 210 L CA -0.148 54.682 54.840 -0.016 0.000 0.807 210 L CB 0.905 43.023 42.059 0.099 0.000 1.192 210 L HN 0.787 nan 8.230 nan 0.000 0.425 211 M N 6.673 126.249 119.600 -0.040 0.000 2.227 211 M HA 0.563 4.710 4.480 -0.555 0.000 0.335 211 M C -1.678 174.682 176.300 0.100 0.000 1.053 211 M CA -0.621 54.610 55.300 -0.115 0.000 0.973 211 M CB 0.973 33.506 32.600 -0.112 0.000 1.623 211 M HN 0.636 nan 8.290 nan 0.000 0.434 212 F N 2.461 122.327 119.950 -0.139 0.000 2.613 212 F HA 0.607 4.799 4.527 -0.557 0.000 0.310 212 F C -2.335 173.406 175.800 -0.099 0.000 1.085 212 F CA -1.199 56.776 58.000 -0.041 0.000 0.945 212 F CB 0.870 39.810 39.000 -0.100 0.000 1.298 212 F HN 0.434 nan 8.300 nan 0.000 0.455 213 Y N 0.956 121.393 120.300 0.228 0.000 2.320 213 Y HA 0.403 4.620 4.550 -0.555 0.000 0.334 213 Y C 1.177 177.228 175.900 0.251 0.000 1.055 213 Y CA -0.230 57.961 58.100 0.152 0.000 1.143 213 Y CB 2.078 40.639 38.460 0.168 0.000 1.193 213 Y HN 0.816 nan 8.280 nan 0.000 0.477 214 S N 2.290 118.185 115.700 0.327 0.000 2.458 214 S HA 0.186 4.322 4.470 -0.555 0.000 0.223 214 S C 0.292 175.090 174.600 0.331 0.000 1.019 214 S CA 0.202 58.651 58.200 0.415 0.000 0.937 214 S CB 0.068 63.501 63.200 0.389 0.000 0.788 214 S HN 0.392 nan 8.310 nan 0.000 0.511 215 L N 1.767 123.133 121.223 0.240 0.000 2.334 215 L HA 0.452 4.459 4.340 -0.555 0.000 0.272 215 L C 0.007 176.958 176.870 0.136 0.000 1.020 215 L CA -0.923 53.989 54.840 0.120 0.000 0.812 215 L CB 1.194 43.300 42.059 0.078 0.000 1.264 215 L HN -0.060 nan 8.230 nan 0.000 0.439 216 K N 1.619 122.051 120.400 0.054 0.000 2.149 216 K HA 0.189 4.175 4.320 -0.555 0.000 0.245 216 K C -1.745 174.863 176.600 0.015 0.000 1.024 216 K CA -1.445 54.861 56.287 0.031 0.000 0.899 216 K CB 0.335 32.839 32.500 0.008 0.000 1.038 216 K HN 0.273 nan 8.250 nan 0.000 0.496 217 P HA -0.131 nan 4.420 nan 0.000 0.230 217 P C 0.202 177.503 177.300 0.002 0.000 1.158 217 P CA 1.106 64.197 63.100 -0.016 0.000 0.769 217 P CB 0.051 31.728 31.700 -0.038 0.000 0.807 218 D N -1.765 118.633 120.400 -0.002 0.000 2.339 218 D HA 0.093 4.399 4.640 -0.555 0.000 0.217 218 D C 1.434 177.735 176.300 0.001 0.000 1.050 218 D CA 0.466 54.464 54.000 -0.002 0.000 0.856 218 D CB -0.733 40.061 40.800 -0.010 0.000 0.922 218 D HN 0.169 nan 8.370 nan 0.000 0.518 219 G N 0.348 109.152 108.800 0.007 0.000 2.176 219 G HA2 -0.285 3.342 3.960 -0.555 0.000 0.253 219 G HA3 -0.285 3.342 3.960 -0.555 0.000 0.253 219 G C 0.399 175.279 174.900 -0.032 0.000 0.979 219 G CA 0.401 45.504 45.100 0.004 0.000 0.641 219 G HN 0.795 nan 8.290 nan 0.000 0.530 220 S N 0.480 116.152 115.700 -0.046 0.000 2.585 220 S HA 0.513 4.650 4.470 -0.555 0.000 0.273 220 S C 0.381 174.888 174.600 -0.154 0.000 1.339 220 S CA -0.477 57.667 58.200 -0.092 0.000 1.028 220 S CB 1.109 64.268 63.200 -0.069 0.000 0.906 220 S HN 0.333 nan 8.310 nan 0.000 0.528 221 N N 2.074 120.599 118.700 -0.291 0.000 2.412 221 N HA 0.078 4.485 4.740 -0.555 0.000 0.254 221 N C -0.802 174.543 175.510 -0.275 0.000 1.232 221 N CA 0.309 53.023 53.050 -0.560 0.000 0.880 221 N CB 0.115 38.059 38.487 -0.905 0.000 1.076 221 N HN 0.704 nan 8.380 nan 0.000 0.458 222 D N 2.289 122.612 120.400 -0.129 0.000 2.454 222 D HA 0.220 4.526 4.640 -0.555 0.000 0.225 222 D C -1.689 174.730 176.300 0.198 0.000 1.081 222 D CA -2.108 51.936 54.000 0.073 0.000 0.864 222 D CB 1.167 42.059 40.800 0.154 0.000 1.040 222 D HN 0.261 nan 8.370 nan 0.000 0.517 223 P HA -0.057 nan 4.420 nan 0.000 0.226 223 P C 0.963 178.453 177.300 0.317 0.000 1.153 223 P CA 0.345 63.564 63.100 0.200 0.000 0.777 223 P CB 0.269 32.029 31.700 0.100 0.000 0.794 224 A N 0.978 123.916 122.820 0.197 0.000 2.172 224 A HA -0.088 3.899 4.320 -0.555 0.000 0.216 224 A C 2.169 179.831 177.584 0.130 0.000 1.154 224 A CA 1.583 53.701 52.037 0.135 0.000 0.701 224 A CB -1.241 17.815 19.000 0.093 0.000 0.789 224 A HN 0.381 nan 8.150 nan 0.000 0.465 225 S N -0.894 114.950 115.700 0.239 0.000 2.631 225 S HA 0.213 4.350 4.470 -0.555 0.000 0.217 225 S C 0.445 175.129 174.600 0.139 0.000 0.958 225 S CA -0.389 57.935 58.200 0.206 0.000 0.920 225 S CB -0.745 62.686 63.200 0.384 0.000 0.776 225 S HN 0.331 nan 8.310 nan 0.000 0.517 226 L N 4.837 126.090 121.223 0.051 0.000 2.640 226 L HA 0.130 4.136 4.340 -0.555 0.000 0.280 226 L C 0.167 176.826 176.870 -0.352 0.000 1.229 226 L CA 1.015 55.611 54.840 -0.408 0.000 0.919 226 L CB -0.239 41.570 42.059 -0.417 0.000 1.168 226 L HN 0.581 nan 8.230 nan 0.000 0.496 227 H N 2.900 121.573 119.070 -0.661 0.000 3.037 227 H HA 0.838 5.060 4.556 -0.557 0.000 0.355 227 H C -0.658 174.291 175.328 -0.632 0.000 1.263 227 H CA -0.606 55.079 56.048 -0.605 0.000 1.129 227 H CB 1.274 30.624 29.762 -0.687 0.000 1.861 227 H HN 0.671 nan 8.280 nan 0.000 0.546 228 G N -0.577 108.021 108.800 -0.336 0.000 2.727 228 G HA2 0.419 4.045 3.960 -0.555 0.000 0.289 228 G HA3 0.419 4.045 3.960 -0.555 0.000 0.289 228 G C -1.511 173.375 174.900 -0.023 0.000 1.418 228 G CA -0.588 44.395 45.100 -0.194 0.000 0.818 228 G HN 0.594 nan 8.290 nan 0.000 0.486 229 S N -0.963 114.770 115.700 0.054 0.000 2.474 229 S HA 0.462 4.598 4.470 -0.555 0.000 0.321 229 S C 0.209 174.783 174.600 -0.043 0.000 1.080 229 S CA -0.577 57.606 58.200 -0.029 0.000 1.106 229 S CB -0.131 62.974 63.200 -0.159 0.000 0.984 229 S HN 0.739 nan 8.310 nan 0.000 0.464 230 c N 6.572 125.136 118.600 -0.060 0.000 2.662 230 c HA 0.300 4.536 4.570 -0.555 0.000 0.420 230 c C -2.047 172.017 174.090 -0.044 0.000 1.314 230 c CA -0.893 55.415 56.329 -0.035 0.000 1.963 230 c CB -0.324 42.174 42.510 -0.020 0.000 2.686 230 c HN 0.653 nan 8.230 nan 0.000 0.609 231 P HA -0.013 nan 4.420 nan 0.000 0.261 231 P C -0.297 176.998 177.300 -0.009 0.000 1.165 231 P CA 0.840 63.943 63.100 0.004 0.000 0.759 231 P CB 0.142 31.848 31.700 0.010 0.000 0.772 232 T N 4.726 119.280 114.554 0.001 0.000 2.737 232 T HA 0.193 4.210 4.350 -0.555 0.000 0.296 232 T C 1.419 176.137 174.700 0.030 0.000 0.922 232 T CA -0.021 62.087 62.100 0.013 0.000 1.079 232 T CB 0.007 68.900 68.868 0.042 0.000 0.892 232 T HN 0.243 nan 8.240 nan 0.000 0.514 233 L N 2.528 123.763 121.223 0.021 0.000 2.349 233 L HA 0.330 4.337 4.340 -0.555 0.000 0.200 233 L C 0.662 177.544 176.870 0.021 0.000 1.064 233 L CA 0.551 55.400 54.840 0.015 0.000 0.821 233 L CB 0.083 42.147 42.059 0.007 0.000 1.027 233 L HN 0.379 nan 8.230 nan 0.000 0.476 234 K N 0.175 120.591 120.400 0.027 0.000 2.541 234 K HA 0.628 4.615 4.320 -0.555 0.000 0.250 234 K C -0.645 175.987 176.600 0.055 0.000 0.950 234 K CA -0.284 56.025 56.287 0.036 0.000 0.805 234 K CB 2.188 34.700 32.500 0.021 0.000 1.166 234 K HN 0.132 nan 8.250 nan 0.000 0.430 235 G N 1.964 110.817 108.800 0.089 0.000 2.484 235 G HA2 -0.092 3.534 3.960 -0.555 0.000 0.685 235 G HA3 -0.092 3.534 3.960 -0.555 0.000 0.685 235 G C -1.856 173.156 174.900 0.186 0.000 1.294 235 G CA -1.075 44.097 45.100 0.120 0.000 0.879 235 G HN 0.555 nan 8.290 nan 0.000 0.646 236 D N 0.940 121.479 120.400 0.231 0.000 2.427 236 D HA 0.260 4.566 4.640 -0.555 0.000 0.226 236 D C 0.194 176.656 176.300 0.269 0.000 1.076 236 D CA -0.211 53.970 54.000 0.302 0.000 0.849 236 D CB 1.757 42.782 40.800 0.375 0.000 1.052 236 D HN 0.484 nan 8.370 nan 0.000 0.515 237 K N 3.176 123.701 120.400 0.209 0.000 2.310 237 K HA 0.160 4.146 4.320 -0.555 0.000 0.290 237 K C -1.094 175.603 176.600 0.162 0.000 1.077 237 K CA -0.423 55.991 56.287 0.211 0.000 0.922 237 K CB 0.562 33.149 32.500 0.146 0.000 1.057 237 K HN 0.289 nan 8.250 nan 0.000 0.479 238 W N 2.850 124.278 121.300 0.213 0.000 2.475 238 W HA 0.278 4.605 4.660 -0.554 0.000 0.317 238 W C -0.074 176.544 176.519 0.166 0.000 1.046 238 W CA -0.395 57.043 57.345 0.155 0.000 1.215 238 W CB 1.811 31.290 29.460 0.032 0.000 1.335 238 W HN 0.564 nan 8.180 nan 0.000 0.471 239 S N 1.726 117.634 115.700 0.347 0.000 2.627 239 S HA 0.954 5.090 4.470 -0.555 0.000 0.283 239 S C -0.993 173.672 174.600 0.108 0.000 1.127 239 S CA -1.005 57.314 58.200 0.198 0.000 0.863 239 S CB 2.001 65.308 63.200 0.178 0.000 1.121 239 S HN 0.775 nan 8.310 nan 0.000 0.479 240 A N 1.203 124.017 122.820 -0.009 0.000 2.386 240 A HA 0.883 4.870 4.320 -0.555 0.000 0.311 240 A C -0.068 177.389 177.584 -0.211 0.000 1.068 240 A CA -0.520 51.474 52.037 -0.072 0.000 0.743 240 A CB 1.469 20.451 19.000 -0.030 0.000 1.258 240 A HN 1.586 nan 8.150 nan 0.000 0.429 241 T N -0.222 114.132 114.554 -0.334 0.000 2.863 241 T HA 0.695 4.712 4.350 -0.555 0.000 0.285 241 T C -0.891 173.525 174.700 -0.472 0.000 1.009 241 T CA -0.829 60.934 62.100 -0.562 0.000 0.989 241 T CB 1.407 69.616 68.868 -1.098 0.000 1.004 241 T HN 0.350 nan 8.240 nan 0.000 0.455 242 K N 3.132 123.278 120.400 -0.424 0.000 2.389 242 K HA 0.249 4.236 4.320 -0.555 0.000 0.261 242 K C -0.968 175.451 176.600 -0.301 0.000 1.014 242 K CA -0.435 55.714 56.287 -0.229 0.000 0.920 242 K CB 0.816 33.255 32.500 -0.102 0.000 1.149 242 K HN 0.670 nan 8.250 nan 0.000 0.444 243 W N 5.464 126.779 121.300 0.025 0.000 2.342 243 W HA 0.347 4.672 4.660 -0.559 0.000 0.310 243 W C 0.237 176.760 176.519 0.007 0.000 1.128 243 W CA -0.735 56.598 57.345 -0.019 0.000 1.322 243 W CB 0.045 29.561 29.460 0.093 0.000 1.251 243 W HN 0.309 nan 8.180 nan 0.000 0.439 244 I N 3.978 124.565 120.570 0.028 0.000 2.377 244 I HA 0.224 4.060 4.170 -0.555 0.000 0.293 244 I C 0.748 176.872 176.117 0.011 0.000 0.987 244 I CA -0.768 60.489 61.300 -0.071 0.000 1.185 244 I CB 1.391 39.140 38.000 -0.418 0.000 1.341 244 I HN 0.273 nan 8.210 nan 0.000 0.455 245 H N 4.041 123.144 119.070 0.056 0.000 2.499 245 H HA 0.183 4.406 4.556 -0.556 0.000 0.352 245 H C 0.986 176.365 175.328 0.086 0.000 1.237 245 H CA -0.624 55.484 56.048 0.101 0.000 1.343 245 H CB 2.413 32.261 29.762 0.144 0.000 1.578 245 H HN 0.527 nan 8.280 nan 0.000 0.577 246 V N -1.629 118.419 119.914 0.223 0.000 3.041 246 V HA 0.245 4.032 4.120 -0.555 0.000 0.260 246 V C 0.806 176.988 176.094 0.146 0.000 1.105 246 V CA 1.184 63.576 62.300 0.153 0.000 1.125 246 V CB -0.670 31.227 31.823 0.123 0.000 0.730 246 V HN 0.663 nan 8.190 nan 0.000 0.479 247 A N -0.250 122.673 122.820 0.171 0.000 2.569 247 A HA 0.872 4.859 4.320 -0.555 0.000 0.290 247 A C -3.228 174.420 177.584 0.108 0.000 1.136 247 A CA -1.981 50.129 52.037 0.121 0.000 0.710 247 A CB 1.059 20.116 19.000 0.095 0.000 1.303 247 A HN 0.141 nan 8.150 nan 0.000 0.413 248 P HA 0.297 nan 4.420 nan 0.000 0.271 248 P C -0.653 176.652 177.300 0.009 0.000 1.216 248 P CA 0.314 63.444 63.100 0.050 0.000 0.771 248 P CB 0.169 31.891 31.700 0.035 0.000 0.864 249 I N 2.592 123.152 120.570 -0.017 0.000 2.496 249 I HA 0.464 4.300 4.170 -0.555 0.000 0.285 249 I C 1.269 177.361 176.117 -0.041 0.000 1.080 249 I CA 0.818 62.079 61.300 -0.065 0.000 1.404 249 I CB -0.305 37.638 38.000 -0.096 0.000 1.403 249 I HN 0.586 nan 8.210 nan 0.000 0.539 250 G N 0.000 108.763 108.800 -0.062 0.000 5.446 250 G HA2 0.000 3.627 3.960 -0.555 0.000 0.244 250 G HA3 0.000 3.627 3.960 -0.555 0.000 0.244 250 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 250 G HN 0.000 nan 8.290 nan 0.000 0.925