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 3gux_1_B DATA FIRST_RESID 37 DATA SEQUENCE EVIKAPEFDA DSAYQYIQVQ ADFGPRVPNT QAHKECGEYL AGQLEKFGAK DATA SEQUENCE VYNQYADLIA YDGTILKSRN IIGAYKPESK KRILLCAHWD SRPXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXGASGVGV LLEIARQIQK EQPALGIDIV FFDSEDYGXX DATA SEQUENCE XXXXXXXXXX TWCLGSQYWA RTPHVQNYNA RYGILLDXVG GKDATFYYEG DATA SEQUENCE YSARTARSEX KKIWKKAHEL GYGKYFVKED GGETVDDHIY VNKLARIPCV DATA SEQUENCE DIINYDXXXX XXXXXXXXXX XXXXXXNIDR NTLKAVGQTV XDVIYNEK 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 37 E HA 0.000 nan 4.350 nan 0.000 0.291 37 E C 0.000 176.615 176.600 0.025 0.000 1.382 37 E CA 0.000 56.411 56.400 0.019 0.000 0.976 37 E CB 0.000 29.710 29.700 0.017 0.000 0.812 38 V N 3.601 123.529 119.914 0.023 0.000 2.508 38 V HA 0.200 4.320 4.120 0.000 0.000 0.281 38 V C 0.913 177.024 176.094 0.028 0.000 1.041 38 V CA -0.181 62.136 62.300 0.028 0.000 1.016 38 V CB 0.333 32.170 31.823 0.023 0.000 0.984 38 V HN 0.579 nan 8.190 nan 0.000 0.478 39 I N 4.481 125.076 120.570 0.042 0.000 2.474 39 I HA 0.264 4.434 4.170 0.000 0.000 0.287 39 I C 0.327 176.459 176.117 0.025 0.000 1.048 39 I CA -0.259 61.067 61.300 0.045 0.000 1.383 39 I CB 1.005 39.058 38.000 0.087 0.000 1.412 39 I HN 0.478 nan 8.210 nan 0.000 0.531 40 K N 5.548 125.946 120.400 -0.004 0.000 2.234 40 K HA 0.569 4.890 4.320 0.000 0.000 0.277 40 K C -0.498 176.035 176.600 -0.112 0.000 1.038 40 K CA -0.315 55.949 56.287 -0.039 0.000 0.888 40 K CB 1.273 33.752 32.500 -0.035 0.000 1.091 40 K HN 0.622 nan 8.250 nan 0.000 0.467 41 A N 5.503 128.216 122.820 -0.178 0.000 2.366 41 A HA 0.450 4.770 4.320 0.000 0.000 0.249 41 A C -2.102 175.270 177.584 -0.353 0.000 1.084 41 A CA -1.088 50.675 52.037 -0.456 0.000 0.794 41 A CB -0.504 18.198 19.000 -0.496 0.000 1.034 41 A HN 0.686 nan 8.150 nan 0.000 0.491 42 P HA 0.131 nan 4.420 nan 0.000 0.271 42 P C -0.613 176.600 177.300 -0.145 0.000 1.233 42 P CA -0.236 62.720 63.100 -0.240 0.000 0.789 42 P CB 0.325 31.887 31.700 -0.231 0.000 0.951 43 E N 0.648 120.807 120.200 -0.069 0.000 2.257 43 E HA 0.111 4.461 4.350 0.000 0.000 0.278 43 E C -0.325 176.298 176.600 0.038 0.000 1.049 43 E CA -0.394 56.006 56.400 0.000 0.000 0.876 43 E CB -0.083 29.618 29.700 0.002 0.000 1.035 43 E HN 0.357 nan 8.360 nan 0.000 0.419 44 F N 2.735 122.645 119.950 -0.066 0.000 2.578 44 F HA -0.030 4.497 4.527 0.000 0.000 0.381 44 F C 0.451 176.224 175.800 -0.045 0.000 1.069 44 F CA -0.149 57.819 58.000 -0.054 0.000 1.231 44 F CB 0.461 39.429 39.000 -0.053 0.000 1.086 44 F HN 0.255 nan 8.300 nan 0.000 0.564 45 D N 5.212 125.320 120.400 -0.486 0.000 2.380 45 D HA 0.385 5.025 4.640 0.000 0.000 0.230 45 D C 0.709 176.721 176.300 -0.480 0.000 1.154 45 D CA 0.188 53.983 54.000 -0.342 0.000 0.859 45 D CB 1.362 42.011 40.800 -0.252 0.000 1.045 45 D HN 0.673 nan 8.370 nan 0.000 0.495 46 A N 3.715 126.469 122.820 -0.110 0.000 2.015 46 A HA -0.141 4.179 4.320 0.000 0.000 0.219 46 A C 1.760 179.326 177.584 -0.030 0.000 1.163 46 A CA 0.981 53.048 52.037 0.050 0.000 0.646 46 A CB -0.111 18.995 19.000 0.176 0.000 0.806 46 A HN 0.601 nan 8.150 nan 0.000 0.448 47 D N -0.650 119.693 120.400 -0.095 0.000 2.144 47 D HA -0.091 4.549 4.640 0.000 0.000 0.200 47 D C 2.237 178.450 176.300 -0.145 0.000 0.978 47 D CA 1.482 55.420 54.000 -0.103 0.000 0.833 47 D CB -0.219 40.514 40.800 -0.112 0.000 0.961 47 D HN 0.398 nan 8.370 nan 0.000 0.470 48 S N 0.138 115.679 115.700 -0.265 0.000 2.355 48 S HA -0.125 4.345 4.470 0.000 0.000 0.222 48 S C 2.071 176.242 174.600 -0.715 0.000 1.031 48 S CA 1.472 59.382 58.200 -0.483 0.000 0.993 48 S CB -0.152 62.802 63.200 -0.410 0.000 0.859 48 S HN 0.238 nan 8.310 nan 0.000 0.453 49 A N 0.267 122.851 122.820 -0.393 0.000 1.883 49 A HA -0.134 4.186 4.320 0.000 0.000 0.217 49 A C 2.036 179.617 177.584 -0.006 0.000 1.186 49 A CA 1.953 53.931 52.037 -0.099 0.000 0.624 49 A CB -1.392 17.676 19.000 0.114 0.000 0.822 49 A HN 0.751 nan 8.150 nan 0.000 0.444 50 Y N 0.315 120.555 120.300 -0.100 0.000 2.165 50 Y HA -0.280 4.270 4.550 0.000 0.000 0.286 50 Y C 2.642 178.491 175.900 -0.085 0.000 1.155 50 Y CA 2.390 60.456 58.100 -0.055 0.000 1.164 50 Y CB -0.120 38.310 38.460 -0.051 0.000 0.978 50 Y HN 0.311 nan 8.280 nan 0.000 0.513 51 Q N -0.811 118.996 119.800 0.012 0.000 2.124 51 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 51 Q C 2.025 178.010 176.000 -0.025 0.000 0.977 51 Q CA 1.647 57.423 55.803 -0.044 0.000 0.850 51 Q CB -0.784 27.885 28.738 -0.115 0.000 0.901 51 Q HN 0.651 nan 8.270 nan 0.000 0.429 52 Y N 0.160 120.514 120.300 0.090 0.000 2.274 52 Y HA -0.098 4.452 4.550 0.000 0.000 0.290 52 Y C 2.207 178.142 175.900 0.058 0.000 1.145 52 Y CA 0.267 58.454 58.100 0.145 0.000 1.203 52 Y CB -0.703 37.875 38.460 0.197 0.000 0.984 52 Y HN 0.056 nan 8.280 nan 0.000 0.533 53 I N -0.610 120.009 120.570 0.082 0.000 2.286 53 I HA -0.252 3.918 4.170 0.000 0.000 0.245 53 I C 2.469 178.525 176.117 -0.102 0.000 1.104 53 I CA 1.254 62.537 61.300 -0.028 0.000 1.397 53 I CB -0.289 37.633 38.000 -0.130 0.000 1.072 53 I HN 0.108 nan 8.210 nan 0.000 0.417 54 Q N 0.920 120.615 119.800 -0.174 0.000 2.084 54 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 54 Q C 2.120 178.016 176.000 -0.173 0.000 0.978 54 Q CA 1.835 57.535 55.803 -0.172 0.000 0.844 54 Q CB -0.274 28.383 28.738 -0.135 0.000 0.898 54 Q HN 0.341 nan 8.270 nan 0.000 0.426 55 V N 0.632 120.439 119.914 -0.179 0.000 2.295 55 V HA -0.314 3.806 4.120 0.000 0.000 0.246 55 V C 2.280 178.095 176.094 -0.464 0.000 1.049 55 V CA 2.224 64.282 62.300 -0.403 0.000 1.024 55 V CB -0.715 30.800 31.823 -0.514 0.000 0.648 55 V HN 0.464 nan 8.190 nan 0.000 0.447 56 Q N 0.080 119.804 119.800 -0.126 0.000 2.077 56 Q HA -0.237 4.103 4.340 0.000 0.000 0.206 56 Q C 2.406 178.465 176.000 0.099 0.000 0.989 56 Q CA 2.023 57.910 55.803 0.140 0.000 0.853 56 Q CB -0.502 28.334 28.738 0.164 0.000 0.907 56 Q HN 0.672 nan 8.270 nan 0.000 0.418 57 A N 1.228 124.036 122.820 -0.021 0.000 1.972 57 A HA -0.196 4.124 4.320 0.000 0.000 0.219 57 A C 1.461 179.008 177.584 -0.062 0.000 1.169 57 A CA 1.634 53.660 52.037 -0.019 0.000 0.635 57 A CB -0.317 18.651 19.000 -0.054 0.000 0.810 57 A HN 0.228 nan 8.150 nan 0.000 0.446 58 D N -0.914 119.367 120.400 -0.198 0.000 2.310 58 D HA -0.047 4.593 4.640 0.000 0.000 0.212 58 D C 0.988 177.120 176.300 -0.280 0.000 0.965 58 D CA 0.665 54.508 54.000 -0.262 0.000 0.879 58 D CB -0.331 40.259 40.800 -0.350 0.000 0.921 58 D HN 0.506 nan 8.370 nan 0.000 0.510 59 F N 0.588 120.512 119.950 -0.042 0.000 2.604 59 F HA 0.201 4.728 4.527 0.000 0.000 0.298 59 F C 1.849 177.662 175.800 0.020 0.000 1.131 59 F CA 0.628 58.623 58.000 -0.009 0.000 1.457 59 F CB -0.415 38.591 39.000 0.010 0.000 1.095 59 F HN -0.067 nan 8.300 nan 0.000 0.574 60 G N -0.176 108.713 108.800 0.147 0.000 2.756 60 G HA2 -0.152 3.808 3.960 0.000 0.000 0.678 60 G HA3 -0.152 3.808 3.960 0.000 0.000 0.678 60 G C -2.879 172.107 174.900 0.143 0.000 1.349 60 G CA -1.525 43.644 45.100 0.115 0.000 0.847 60 G HN -0.060 nan 8.290 nan 0.000 0.548 61 P HA 0.314 nan 4.420 nan 0.000 0.263 61 P C 0.170 177.559 177.300 0.149 0.000 1.195 61 P CA 0.101 63.270 63.100 0.116 0.000 0.762 61 P CB 0.317 32.068 31.700 0.085 0.000 0.799 62 R N 2.649 123.254 120.500 0.175 0.000 4.556 62 R HA 0.180 4.520 4.340 0.000 0.000 0.197 62 R C -0.344 176.082 176.300 0.210 0.000 1.791 62 R CA -0.248 55.985 56.100 0.222 0.000 1.526 62 R CB -1.020 29.427 30.300 0.246 0.000 1.410 62 R HN 0.266 nan 8.270 nan 0.000 0.826 63 V N 2.721 122.723 119.914 0.147 0.000 2.637 63 V HA 0.139 4.260 4.120 0.000 0.000 0.296 63 V C -1.792 174.287 176.094 -0.023 0.000 1.046 63 V CA -1.765 60.590 62.300 0.090 0.000 1.066 63 V CB 1.243 33.114 31.823 0.080 0.000 0.968 63 V HN 0.321 nan 8.190 nan 0.000 0.483 64 P HA 0.065 nan 4.420 nan 0.000 0.267 64 P C 0.276 177.401 177.300 -0.291 0.000 1.201 64 P CA 0.355 63.143 63.100 -0.520 0.000 0.775 64 P CB 0.158 31.598 31.700 -0.433 0.000 0.854 65 N N -1.886 116.612 118.700 -0.336 0.000 2.741 65 N HA -0.140 4.600 4.740 0.000 0.000 0.251 65 N C -0.150 175.335 175.510 -0.040 0.000 1.112 65 N CA 1.656 54.622 53.050 -0.141 0.000 0.750 65 N CB -2.028 36.389 38.487 -0.117 0.000 1.119 65 N HN 0.604 nan 8.380 nan 0.000 0.561 66 T N -3.690 110.865 114.554 0.001 0.000 2.932 66 T HA 0.456 4.806 4.350 0.000 0.000 0.289 66 T C 1.467 176.233 174.700 0.109 0.000 1.039 66 T CA -0.430 61.708 62.100 0.063 0.000 1.024 66 T CB 1.908 70.824 68.868 0.081 0.000 1.090 66 T HN 0.198 nan 8.240 nan 0.000 0.496 67 Q N 1.213 121.066 119.800 0.089 0.000 2.170 67 Q HA -0.034 4.306 4.340 0.000 0.000 0.203 67 Q C 2.302 178.360 176.000 0.097 0.000 0.976 67 Q CA 1.297 57.153 55.803 0.088 0.000 0.858 67 Q CB -0.736 28.044 28.738 0.070 0.000 0.907 67 Q HN 0.795 nan 8.270 nan 0.000 0.433 68 A N 2.003 124.897 122.820 0.124 0.000 1.877 68 A HA -0.259 4.061 4.320 0.000 0.000 0.216 68 A C 2.146 179.793 177.584 0.106 0.000 1.186 68 A CA 1.649 53.770 52.037 0.140 0.000 0.620 68 A CB -1.087 18.022 19.000 0.181 0.000 0.822 68 A HN 0.605 nan 8.150 nan 0.000 0.443 69 H N -0.014 119.106 119.070 0.083 0.000 2.321 69 H HA -0.120 4.436 4.556 0.000 0.000 0.300 69 H C 2.131 177.586 175.328 0.211 0.000 1.087 69 H CA 2.093 58.235 56.048 0.156 0.000 1.319 69 H CB -0.153 29.641 29.762 0.053 0.000 1.379 69 H HN 0.543 nan 8.280 nan 0.000 0.501 70 K N 0.580 121.124 120.400 0.240 0.000 2.026 70 K HA -0.152 4.168 4.320 0.000 0.000 0.208 70 K C 2.193 178.774 176.600 -0.032 0.000 1.048 70 K CA 1.779 58.160 56.287 0.157 0.000 0.929 70 K CB 0.050 32.635 32.500 0.142 0.000 0.713 70 K HN 0.400 nan 8.250 nan 0.000 0.439 71 E N -0.022 120.094 120.200 -0.139 0.000 2.072 71 E HA -0.205 4.145 4.350 0.000 0.000 0.191 71 E C 2.198 178.362 176.600 -0.727 0.000 0.985 71 E CA 1.176 57.383 56.400 -0.322 0.000 0.801 71 E CB -0.174 29.363 29.700 -0.272 0.000 0.750 71 E HN 0.395 nan 8.360 nan 0.000 0.452 72 C N 0.526 119.261 119.300 -0.942 0.000 2.425 72 C HA -0.025 4.435 4.460 0.000 0.000 0.277 72 C C 2.779 177.459 174.990 -0.518 0.000 1.280 72 C CA 1.209 59.689 59.018 -0.896 0.000 1.744 72 C CB -1.296 26.219 27.740 -0.374 0.000 1.989 72 C HN 0.600 nan 8.230 nan 0.000 0.491 73 G N -0.237 108.230 108.800 -0.556 0.000 2.440 73 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 73 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 73 G C 1.548 176.191 174.900 -0.429 0.000 1.154 73 G CA 0.999 45.621 45.100 -0.796 0.000 0.767 73 G HN 0.751 nan 8.290 nan 0.000 0.552 74 E N -0.781 119.273 120.200 -0.243 0.000 2.106 74 E HA -0.130 4.220 4.350 0.000 0.000 0.192 74 E C 2.054 178.581 176.600 -0.122 0.000 0.984 74 E CA 0.909 57.227 56.400 -0.138 0.000 0.806 74 E CB -0.249 29.412 29.700 -0.065 0.000 0.750 74 E HN 0.599 nan 8.360 nan 0.000 0.458 75 Y N 1.465 121.627 120.300 -0.230 0.000 2.145 75 Y HA -0.193 4.357 4.550 0.000 0.000 0.286 75 Y C 1.834 177.624 175.900 -0.182 0.000 1.145 75 Y CA 1.404 59.429 58.100 -0.125 0.000 1.148 75 Y CB -0.214 38.276 38.460 0.051 0.000 0.981 75 Y HN -0.072 nan 8.280 nan 0.000 0.507 76 L N -0.093 120.882 121.223 -0.414 0.000 2.027 76 L HA -0.178 4.162 4.340 0.000 0.000 0.206 76 L C 2.848 179.500 176.870 -0.362 0.000 1.074 76 L CA 1.194 55.750 54.840 -0.474 0.000 0.745 76 L CB -1.126 40.650 42.059 -0.472 0.000 0.898 76 L HN 0.339 nan 8.230 nan 0.000 0.433 77 A N 0.447 123.071 122.820 -0.326 0.000 1.908 77 A HA -0.148 4.172 4.320 0.000 0.000 0.218 77 A C 2.400 179.823 177.584 -0.269 0.000 1.181 77 A CA 1.833 53.715 52.037 -0.259 0.000 0.627 77 A CB -1.302 17.572 19.000 -0.209 0.000 0.818 77 A HN 0.457 nan 8.150 nan 0.000 0.445 78 G N -1.402 107.227 108.800 -0.285 0.000 2.422 78 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 78 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 78 G C 1.587 176.241 174.900 -0.409 0.000 1.146 78 G CA 0.955 45.886 45.100 -0.281 0.000 0.769 78 G HN 0.451 nan 8.290 nan 0.000 0.547 79 Q N 0.046 119.493 119.800 -0.588 0.000 2.079 79 Q HA 0.093 4.433 4.340 0.000 0.000 0.200 79 Q C 2.814 178.362 176.000 -0.753 0.000 0.974 79 Q CA 0.617 55.916 55.803 -0.840 0.000 0.840 79 Q CB -0.446 27.698 28.738 -0.989 0.000 0.898 79 Q HN 0.492 nan 8.270 nan 0.000 0.430 80 L N 0.460 121.442 121.223 -0.401 0.000 2.042 80 L HA -0.225 4.115 4.340 0.000 0.000 0.210 80 L C 2.468 179.219 176.870 -0.199 0.000 1.076 80 L CA 1.380 56.101 54.840 -0.198 0.000 0.749 80 L CB -0.357 41.584 42.059 -0.196 0.000 0.893 80 L HN 0.270 nan 8.230 nan 0.000 0.432 81 E N 0.428 120.480 120.200 -0.247 0.000 2.051 81 E HA -0.288 4.062 4.350 0.000 0.000 0.192 81 E C 2.230 178.726 176.600 -0.173 0.000 0.991 81 E CA 1.389 57.672 56.400 -0.195 0.000 0.799 81 E CB 0.034 29.624 29.700 -0.183 0.000 0.748 81 E HN 0.230 nan 8.360 nan 0.000 0.449 82 K N -0.374 119.856 120.400 -0.283 0.000 2.103 82 K HA -0.150 4.170 4.320 0.000 0.000 0.207 82 K C 0.723 177.279 176.600 -0.074 0.000 1.048 82 K CA 1.197 57.328 56.287 -0.260 0.000 0.930 82 K CB -0.112 32.094 32.500 -0.489 0.000 0.716 82 K HN 0.129 nan 8.250 nan 0.000 0.444 83 F N 0.415 120.351 119.950 -0.024 0.000 2.676 83 F HA 0.282 4.809 4.527 0.000 0.000 0.300 83 F C 1.426 177.304 175.800 0.129 0.000 1.160 83 F CA 0.129 58.157 58.000 0.048 0.000 1.401 83 F CB 0.007 39.039 39.000 0.054 0.000 1.037 83 F HN 0.300 nan 8.300 nan 0.000 0.522 84 G N -0.138 108.764 108.800 0.171 0.000 2.179 84 G HA2 -0.161 3.799 3.960 0.000 0.000 0.260 84 G HA3 -0.161 3.799 3.960 0.000 0.000 0.260 84 G C 0.544 175.375 174.900 -0.114 0.000 0.977 84 G CA -0.030 45.134 45.100 0.106 0.000 0.641 84 G HN 0.716 nan 8.290 nan 0.000 0.533 85 A N -0.023 122.627 122.820 -0.284 0.000 2.407 85 A HA 0.612 4.932 4.320 0.000 0.000 0.248 85 A C 0.647 178.004 177.584 -0.377 0.000 1.082 85 A CA 0.610 52.242 52.037 -0.674 0.000 0.785 85 A CB 0.420 19.080 19.000 -0.567 0.000 1.020 85 A HN 0.619 nan 8.150 nan 0.000 0.489 86 K N 2.373 122.567 120.400 -0.344 0.000 2.310 86 K HA 0.405 4.725 4.320 0.000 0.000 0.290 86 K C -1.019 175.422 176.600 -0.265 0.000 1.077 86 K CA -0.258 55.874 56.287 -0.258 0.000 0.922 86 K CB 0.285 32.679 32.500 -0.177 0.000 1.057 86 K HN 0.422 nan 8.250 nan 0.000 0.479 87 V N 5.985 125.717 119.914 -0.303 0.000 2.465 87 V HA 0.246 4.366 4.120 0.000 0.000 0.279 87 V C -0.818 175.092 176.094 -0.308 0.000 1.045 87 V CA -0.469 61.690 62.300 -0.236 0.000 0.938 87 V CB 0.427 32.128 31.823 -0.203 0.000 0.986 87 V HN 0.590 nan 8.190 nan 0.000 0.467 88 Y N 2.860 123.085 120.300 -0.125 0.000 2.446 88 Y HA 0.536 5.086 4.550 0.000 0.000 0.345 88 Y C 0.324 176.178 175.900 -0.076 0.000 0.984 88 Y CA -1.070 57.002 58.100 -0.047 0.000 1.058 88 Y CB 1.714 40.186 38.460 0.020 0.000 1.220 88 Y HN 0.508 nan 8.280 nan 0.000 0.455 89 N N 2.289 121.064 118.700 0.125 0.000 2.284 89 N HA 0.288 5.028 4.740 0.000 0.000 0.300 89 N C -1.417 174.132 175.510 0.064 0.000 1.047 89 N CA -0.762 52.281 53.050 -0.012 0.000 0.821 89 N CB 2.090 40.527 38.487 -0.084 0.000 1.337 89 N HN 0.673 nan 8.380 nan 0.000 0.482 90 Q N 2.260 122.069 119.800 0.014 0.000 2.508 90 Q HA 0.274 4.614 4.340 0.000 0.000 0.247 90 Q C -1.021 174.954 176.000 -0.042 0.000 1.047 90 Q CA -0.474 55.406 55.803 0.129 0.000 0.783 90 Q CB 0.819 29.751 28.738 0.322 0.000 1.172 90 Q HN 0.472 nan 8.270 nan 0.000 0.515 91 Y N 1.293 121.631 120.300 0.063 0.000 2.393 91 Y HA 0.424 4.974 4.550 0.000 0.000 0.338 91 Y C 0.429 176.270 175.900 -0.098 0.000 1.029 91 Y CA -0.187 57.917 58.100 0.006 0.000 1.239 91 Y CB 1.035 39.513 38.460 0.030 0.000 1.170 91 Y HN 0.555 nan 8.280 nan 0.000 0.515 92 A N 2.529 125.304 122.820 -0.074 0.000 2.549 92 A HA 0.539 4.859 4.320 0.000 0.000 0.297 92 A C -1.617 175.882 177.584 -0.143 0.000 1.061 92 A CA -1.073 50.822 52.037 -0.236 0.000 0.690 92 A CB 1.092 19.572 19.000 -0.866 0.000 1.287 92 A HN 0.547 nan 8.150 nan 0.000 0.402 93 D N 2.057 122.401 120.400 -0.093 0.000 2.365 93 D HA 0.465 5.105 4.640 0.000 0.000 0.237 93 D C -0.562 175.685 176.300 -0.089 0.000 1.190 93 D CA 0.548 54.502 54.000 -0.076 0.000 0.867 93 D CB 0.735 41.508 40.800 -0.046 0.000 1.050 93 D HN 0.395 nan 8.370 nan 0.000 0.491 94 L N 3.019 124.171 121.223 -0.117 0.000 2.313 94 L HA 0.473 4.813 4.340 0.000 0.000 0.283 94 L C 0.353 177.148 176.870 -0.126 0.000 1.013 94 L CA -0.861 53.916 54.840 -0.104 0.000 0.816 94 L CB 1.661 43.650 42.059 -0.117 0.000 1.236 94 L HN 0.136 nan 8.230 nan 0.000 0.419 95 I N 3.114 123.629 120.570 -0.092 0.000 2.379 95 I HA 0.252 4.422 4.170 0.000 0.000 0.290 95 I C 0.926 176.978 176.117 -0.109 0.000 1.063 95 I CA -0.054 61.183 61.300 -0.104 0.000 1.351 95 I CB 1.291 39.250 38.000 -0.068 0.000 1.410 95 I HN 0.705 nan 8.210 nan 0.000 0.505 96 A N 6.235 128.955 122.820 -0.167 0.000 2.310 96 A HA 0.116 4.436 4.320 0.000 0.000 0.260 96 A C 0.975 178.526 177.584 -0.056 0.000 1.112 96 A CA -0.102 51.870 52.037 -0.108 0.000 0.804 96 A CB 0.050 18.934 19.000 -0.193 0.000 1.081 96 A HN 0.808 nan 8.150 nan 0.000 0.499 97 Y N -0.178 120.094 120.300 -0.046 0.000 2.151 97 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 97 Y C 1.293 177.177 175.900 -0.026 0.000 1.166 97 Y CA 1.700 59.773 58.100 -0.044 0.000 1.163 97 Y CB -0.717 37.699 38.460 -0.074 0.000 0.974 97 Y HN 0.553 nan 8.280 nan 0.000 0.511 98 D N -0.808 119.033 120.400 -0.932 0.000 2.319 98 D HA 0.204 4.844 4.640 0.000 0.000 0.230 98 D C 1.775 177.879 176.300 -0.326 0.000 1.094 98 D CA 0.508 54.110 54.000 -0.664 0.000 0.856 98 D CB -0.030 40.221 40.800 -0.916 0.000 0.915 98 D HN 0.669 nan 8.370 nan 0.000 0.517 99 G N -0.332 108.323 108.800 -0.242 0.000 2.194 99 G HA2 -0.256 3.704 3.960 0.000 0.000 0.236 99 G HA3 -0.256 3.704 3.960 0.000 0.000 0.236 99 G C 0.430 175.235 174.900 -0.157 0.000 0.987 99 G CA 0.121 45.128 45.100 -0.155 0.000 0.635 99 G HN 0.422 nan 8.290 nan 0.000 0.520 100 T N 1.740 116.174 114.554 -0.200 0.000 2.853 100 T HA 0.426 4.776 4.350 0.000 0.000 0.298 100 T C 0.895 175.465 174.700 -0.217 0.000 0.978 100 T CA 0.295 62.278 62.100 -0.196 0.000 1.152 100 T CB 0.965 69.699 68.868 -0.223 0.000 0.914 100 T HN 0.313 nan 8.240 nan 0.000 0.539 101 I N 4.665 125.132 120.570 -0.171 0.000 2.294 101 I HA 0.163 4.333 4.170 0.000 0.000 0.295 101 I C 0.231 176.231 176.117 -0.195 0.000 1.098 101 I CA -0.313 60.893 61.300 -0.157 0.000 1.277 101 I CB 0.150 38.087 38.000 -0.104 0.000 1.434 101 I HN 0.378 nan 8.210 nan 0.000 0.498 102 L N 7.444 128.515 121.223 -0.253 0.000 2.315 102 L HA 0.219 4.559 4.340 0.000 0.000 0.283 102 L C 0.408 177.168 176.870 -0.184 0.000 1.089 102 L CA -0.661 54.004 54.840 -0.292 0.000 0.833 102 L CB 0.075 41.900 42.059 -0.391 0.000 1.170 102 L HN 0.408 nan 8.230 nan 0.000 0.442 103 K N 3.306 123.620 120.400 -0.142 0.000 2.167 103 K HA 0.236 4.556 4.320 0.000 0.000 0.275 103 K C -0.206 176.399 176.600 0.008 0.000 1.103 103 K CA -0.002 56.262 56.287 -0.039 0.000 0.963 103 K CB 0.439 32.939 32.500 0.000 0.000 1.243 103 K HN 0.471 nan 8.250 nan 0.000 0.407 104 S N 2.049 117.750 115.700 0.002 0.000 2.687 104 S HA 0.507 4.977 4.470 0.000 0.000 0.283 104 S C 0.028 174.688 174.600 0.099 0.000 1.170 104 S CA -0.804 57.416 58.200 0.033 0.000 1.008 104 S CB 1.907 65.067 63.200 -0.067 0.000 1.026 104 S HN 0.510 nan 8.310 nan 0.000 0.541 105 R N 1.892 122.487 120.500 0.158 0.000 2.631 105 R HA 0.229 4.569 4.340 0.000 0.000 0.289 105 R C -1.606 174.840 176.300 0.243 0.000 1.303 105 R CA -0.468 55.650 56.100 0.030 0.000 0.989 105 R CB 0.277 30.563 30.300 -0.024 0.000 1.208 105 R HN 0.576 nan 8.270 nan 0.000 0.461 106 N N 4.259 123.051 118.700 0.153 0.000 2.529 106 N HA 0.345 5.085 4.740 0.000 0.000 0.278 106 N C -0.399 175.153 175.510 0.070 0.000 1.146 106 N CA 0.069 53.268 53.050 0.249 0.000 0.980 106 N CB 1.295 39.965 38.487 0.305 0.000 1.124 106 N HN 0.488 nan 8.380 nan 0.000 0.458 107 I N 2.347 122.919 120.570 0.003 0.000 2.466 107 I HA 0.391 4.561 4.170 0.000 0.000 0.289 107 I C -0.683 175.243 176.117 -0.319 0.000 1.026 107 I CA -0.681 60.526 61.300 -0.156 0.000 1.078 107 I CB 1.379 39.259 38.000 -0.201 0.000 1.249 107 I HN 0.207 nan 8.210 nan 0.000 0.429 108 I N 4.845 125.237 120.570 -0.297 0.000 2.465 108 I HA 0.603 4.773 4.170 0.000 0.000 0.291 108 I C 0.324 176.265 176.117 -0.293 0.000 1.014 108 I CA -0.172 60.871 61.300 -0.428 0.000 1.093 108 I CB 2.110 39.748 38.000 -0.603 0.000 1.267 108 I HN 0.592 nan 8.210 nan 0.000 0.431 109 G N 4.294 112.876 108.800 -0.362 0.000 2.574 109 G HA2 0.751 4.711 3.960 0.000 0.000 0.306 109 G HA3 0.751 4.711 3.960 0.000 0.000 0.306 109 G C -1.066 173.701 174.900 -0.221 0.000 1.334 109 G CA -0.571 44.366 45.100 -0.271 0.000 0.954 109 G HN 0.772 nan 8.290 nan 0.000 0.500 110 A N 2.412 125.126 122.820 -0.177 0.000 2.317 110 A HA 0.809 5.129 4.320 0.000 0.000 0.327 110 A C -1.366 176.034 177.584 -0.307 0.000 1.178 110 A CA -0.597 51.393 52.037 -0.078 0.000 0.817 110 A CB 0.899 19.997 19.000 0.163 0.000 1.189 110 A HN 0.656 nan 8.150 nan 0.000 0.489 111 Y N 0.996 121.316 120.300 0.033 0.000 2.377 111 Y HA 0.432 4.982 4.550 0.000 0.000 0.339 111 Y C 0.547 176.461 175.900 0.023 0.000 1.011 111 Y CA -0.444 57.666 58.100 0.016 0.000 1.093 111 Y CB 1.722 40.174 38.460 -0.014 0.000 1.201 111 Y HN 0.827 nan 8.280 nan 0.000 0.455 112 K N 1.780 122.262 120.400 0.137 0.000 3.653 112 K HA -0.177 4.143 4.320 0.000 0.000 0.275 112 K C -2.546 174.102 176.600 0.079 0.000 0.962 112 K CA 0.099 56.438 56.287 0.086 0.000 0.773 112 K CB -0.776 31.766 32.500 0.069 0.000 1.463 112 K HN 0.455 nan 8.250 nan 0.000 0.450 113 P HA -0.163 nan 4.420 nan 0.000 0.222 113 P C 0.593 177.945 177.300 0.087 0.000 1.147 113 P CA 0.993 64.158 63.100 0.108 0.000 0.790 113 P CB 0.228 32.002 31.700 0.123 0.000 0.780 114 E N -0.933 119.302 120.200 0.059 0.000 2.481 114 E HA 0.024 4.374 4.350 0.000 0.000 0.195 114 E C 0.526 177.143 176.600 0.029 0.000 1.047 114 E CA 0.002 56.426 56.400 0.041 0.000 0.867 114 E CB -0.037 29.682 29.700 0.031 0.000 0.858 114 E HN 0.082 nan 8.360 nan 0.000 0.513 115 S N 0.678 116.397 115.700 0.031 0.000 2.505 115 S HA 0.054 4.524 4.470 0.000 0.000 0.276 115 S C 0.821 175.420 174.600 -0.001 0.000 1.274 115 S CA -0.398 57.811 58.200 0.014 0.000 1.053 115 S CB 0.598 63.807 63.200 0.015 0.000 0.919 115 S HN -0.085 nan 8.310 nan 0.000 0.490 116 K N 3.198 123.588 120.400 -0.016 0.000 2.365 116 K HA 0.182 4.502 4.320 0.000 0.000 0.197 116 K C 0.040 176.608 176.600 -0.054 0.000 1.042 116 K CA 0.814 57.077 56.287 -0.040 0.000 0.987 116 K CB 0.097 32.576 32.500 -0.035 0.000 0.779 116 K HN 0.501 nan 8.250 nan 0.000 0.484 117 K N 1.476 121.852 120.400 -0.040 0.000 2.253 117 K HA 0.300 4.620 4.320 0.000 0.000 0.277 117 K C -0.405 176.164 176.600 -0.051 0.000 1.053 117 K CA -0.284 55.975 56.287 -0.046 0.000 0.892 117 K CB 1.287 33.769 32.500 -0.031 0.000 1.102 117 K HN -0.064 nan 8.250 nan 0.000 0.469 118 R N 2.437 122.893 120.500 -0.074 0.000 2.808 118 R HA 0.542 4.882 4.340 0.000 0.000 0.272 118 R C -0.805 175.426 176.300 -0.115 0.000 0.995 118 R CA -1.143 54.919 56.100 -0.065 0.000 0.917 118 R CB 1.447 31.727 30.300 -0.034 0.000 1.217 118 R HN 0.304 nan 8.270 nan 0.000 0.471 119 I N 2.543 123.045 120.570 -0.113 0.000 2.436 119 I HA 0.269 4.439 4.170 0.000 0.000 0.289 119 I C -0.630 175.457 176.117 -0.050 0.000 1.010 119 I CA -0.952 60.225 61.300 -0.205 0.000 1.098 119 I CB 1.575 39.403 38.000 -0.286 0.000 1.266 119 I HN 0.440 nan 8.210 nan 0.000 0.434 120 L N 7.831 129.057 121.223 0.004 0.000 2.292 120 L HA 0.546 4.886 4.340 0.000 0.000 0.284 120 L C -1.078 175.810 176.870 0.029 0.000 1.065 120 L CA 0.138 55.026 54.840 0.080 0.000 0.806 120 L CB 0.710 42.891 42.059 0.203 0.000 1.175 120 L HN 0.428 nan 8.230 nan 0.000 0.431 121 L N 6.012 127.223 121.223 -0.020 0.000 2.362 121 L HA 0.689 5.030 4.340 0.000 0.000 0.275 121 L C -0.648 176.180 176.870 -0.070 0.000 0.998 121 L CA -0.657 54.181 54.840 -0.003 0.000 0.820 121 L CB 1.683 43.746 42.059 0.007 0.000 1.270 121 L HN 0.891 nan 8.230 nan 0.000 0.415 122 C N 1.407 120.701 119.300 -0.009 0.000 3.291 122 C HA 1.051 5.511 4.460 0.000 0.000 0.316 122 C C -0.521 174.524 174.990 0.091 0.000 1.391 122 C CA -0.679 58.295 59.018 -0.073 0.000 1.394 122 C CB 1.341 28.940 27.740 -0.236 0.000 1.744 122 C HN 1.091 nan 8.230 nan 0.000 0.461 123 A N 0.322 123.221 122.820 0.133 0.000 2.599 123 A HA 0.783 5.103 4.320 0.000 0.000 0.294 123 A C -1.082 176.696 177.584 0.323 0.000 1.055 123 A CA -0.357 51.815 52.037 0.225 0.000 0.683 123 A CB 0.496 19.585 19.000 0.148 0.000 1.278 123 A HN 2.087 nan 8.150 nan 0.000 0.412 124 H N -0.285 118.968 119.070 0.306 0.000 2.481 124 H HA 0.632 5.188 4.556 0.000 0.000 0.339 124 H C 0.443 175.931 175.328 0.267 0.000 1.131 124 H CA -0.174 56.067 56.048 0.321 0.000 1.301 124 H CB 0.892 30.819 29.762 0.275 0.000 1.476 124 H HN 0.932 nan 8.280 nan 0.000 0.529 125 W N 3.318 124.680 121.300 0.103 0.000 2.871 125 W HA 0.188 4.848 4.660 0.000 0.000 0.340 125 W C -1.127 175.436 176.519 0.073 0.000 1.058 125 W CA -0.169 57.138 57.345 -0.062 0.000 1.633 125 W CB -0.030 29.335 29.460 -0.158 0.000 1.067 125 W HN 0.620 nan 8.180 nan 0.000 0.554 126 D N 2.435 122.797 120.400 -0.063 0.000 2.383 126 D HA 0.287 4.927 4.640 0.000 0.000 0.248 126 D C -0.500 175.909 176.300 0.182 0.000 1.170 126 D CA -0.276 53.684 54.000 -0.066 0.000 0.977 126 D CB 1.553 42.276 40.800 -0.128 0.000 1.120 126 D HN -0.251 nan 8.370 nan 0.000 0.481 127 S N -1.039 114.751 115.700 0.150 0.000 2.532 127 S HA 0.373 4.843 4.470 0.000 0.000 0.301 127 S C -0.117 174.552 174.600 0.115 0.000 1.083 127 S CA -0.858 57.435 58.200 0.156 0.000 1.025 127 S CB 1.837 65.114 63.200 0.128 0.000 1.056 127 S HN 0.512 nan 8.310 nan 0.000 0.494 128 R N 2.709 123.267 120.500 0.097 0.000 2.537 128 R HA 0.300 4.640 4.340 0.000 0.000 0.280 128 R C -2.422 173.868 176.300 -0.017 0.000 1.058 128 R CA -0.958 55.158 56.100 0.027 0.000 1.057 128 R CB -0.782 29.541 30.300 0.039 0.000 0.973 128 R HN 0.594 nan 8.270 nan 0.000 0.438 151 A N 1.498 124.282 122.820 -0.060 0.000 1.940 151 A HA 0.039 4.359 4.320 0.000 0.000 0.219 151 A C 2.702 180.273 177.584 -0.022 0.000 1.176 151 A CA 3.386 55.409 52.037 -0.023 0.000 0.631 151 A CB -0.870 18.137 19.000 0.011 0.000 0.814 151 A HN 1.375 nan 8.150 nan 0.000 0.446 152 S N -0.366 115.328 115.700 -0.010 0.000 2.356 152 S HA -0.012 4.458 4.470 0.000 0.000 0.223 152 S C 2.085 176.703 174.600 0.030 0.000 1.032 152 S CA 1.508 59.719 58.200 0.019 0.000 1.005 152 S CB -1.294 61.928 63.200 0.037 0.000 0.867 152 S HN 0.694 nan 8.310 nan 0.000 0.449 153 G N 1.304 110.108 108.800 0.007 0.000 2.418 153 G HA2 -0.104 3.856 3.960 0.000 0.000 0.217 153 G HA3 -0.104 3.856 3.960 0.000 0.000 0.217 153 G C 1.479 176.402 174.900 0.038 0.000 1.158 153 G CA 0.984 46.099 45.100 0.025 0.000 0.771 153 G HN 0.477 nan 8.290 nan 0.000 0.545 154 V N 1.576 121.453 119.914 -0.062 0.000 2.295 154 V HA -0.089 4.031 4.120 0.000 0.000 0.246 154 V C 3.148 179.220 176.094 -0.038 0.000 1.049 154 V CA 2.091 64.254 62.300 -0.227 0.000 1.024 154 V CB -1.068 30.462 31.823 -0.489 0.000 0.648 154 V HN 0.442 nan 8.190 nan 0.000 0.447 155 G N -0.354 108.480 108.800 0.057 0.000 2.418 155 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 155 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 155 G C 1.672 176.757 174.900 0.307 0.000 1.158 155 G CA 1.194 46.423 45.100 0.216 0.000 0.771 155 G HN 0.383 nan 8.290 nan 0.000 0.545 156 V N 0.946 121.020 119.914 0.266 0.000 2.343 156 V HA -0.138 3.982 4.120 0.000 0.000 0.247 156 V C 2.908 179.220 176.094 0.364 0.000 1.051 156 V CA 1.456 63.985 62.300 0.381 0.000 1.036 156 V CB -0.403 31.530 31.823 0.182 0.000 0.654 156 V HN 0.347 nan 8.190 nan 0.000 0.451 157 L N -0.930 120.452 121.223 0.265 0.000 2.056 157 L HA -0.154 4.186 4.340 0.000 0.000 0.207 157 L C 2.424 179.452 176.870 0.263 0.000 1.078 157 L CA 1.390 56.388 54.840 0.264 0.000 0.749 157 L CB -0.527 41.732 42.059 0.333 0.000 0.901 157 L HN 0.301 nan 8.230 nan 0.000 0.433 158 L N -0.175 121.211 121.223 0.272 0.000 2.042 158 L HA -0.238 4.102 4.340 0.000 0.000 0.210 158 L C 2.645 179.579 176.870 0.105 0.000 1.076 158 L CA 1.317 56.261 54.840 0.173 0.000 0.749 158 L CB -0.438 41.570 42.059 -0.084 0.000 0.893 158 L HN 0.280 nan 8.230 nan 0.000 0.432 159 E N 0.889 121.226 120.200 0.229 0.000 2.106 159 E HA -0.195 4.155 4.350 0.000 0.000 0.192 159 E C 2.042 178.622 176.600 -0.033 0.000 0.984 159 E CA 1.304 57.749 56.400 0.075 0.000 0.806 159 E CB -0.213 29.370 29.700 -0.196 0.000 0.750 159 E HN 0.431 nan 8.360 nan 0.000 0.458 160 I N 0.489 121.146 120.570 0.144 0.000 2.226 160 I HA -0.278 3.892 4.170 0.000 0.000 0.245 160 I C 2.398 178.489 176.117 -0.043 0.000 1.100 160 I CA 1.044 62.416 61.300 0.119 0.000 1.374 160 I CB -0.487 37.614 38.000 0.167 0.000 1.057 160 I HN 0.229 nan 8.210 nan 0.000 0.413 161 A N 0.757 123.551 122.820 -0.044 0.000 1.908 161 A HA -0.279 4.041 4.320 0.000 0.000 0.218 161 A C 2.429 179.868 177.584 -0.241 0.000 1.181 161 A CA 1.976 53.959 52.037 -0.090 0.000 0.627 161 A CB -0.703 18.426 19.000 0.214 0.000 0.818 161 A HN 0.355 nan 8.150 nan 0.000 0.445 162 R N -0.989 119.191 120.500 -0.533 0.000 2.081 162 R HA -0.162 4.178 4.340 0.000 0.000 0.235 162 R C 2.308 178.396 176.300 -0.353 0.000 1.131 162 R CA 1.665 57.268 56.100 -0.830 0.000 0.960 162 R CB -0.186 29.474 30.300 -1.066 0.000 0.856 162 R HN 0.535 nan 8.270 nan 0.000 0.436 163 Q N 0.136 119.803 119.800 -0.222 0.000 2.123 163 Q HA -0.104 4.236 4.340 0.000 0.000 0.199 163 Q C 2.114 178.092 176.000 -0.037 0.000 0.966 163 Q CA 0.850 56.596 55.803 -0.096 0.000 0.845 163 Q CB -0.064 28.657 28.738 -0.029 0.000 0.907 163 Q HN 0.354 nan 8.270 nan 0.000 0.439 164 I N 1.233 121.729 120.570 -0.123 0.000 2.264 164 I HA -0.265 3.905 4.170 0.000 0.000 0.248 164 I C 2.436 178.439 176.117 -0.190 0.000 1.111 164 I CA 1.335 62.497 61.300 -0.230 0.000 1.382 164 I CB -1.120 36.474 38.000 -0.677 0.000 1.060 164 I HN 0.345 nan 8.210 nan 0.000 0.418 165 Q N 0.892 120.600 119.800 -0.153 0.000 2.119 165 Q HA -0.204 4.136 4.340 0.000 0.000 0.201 165 Q C 2.162 178.174 176.000 0.020 0.000 0.972 165 Q CA 1.480 57.291 55.803 0.015 0.000 0.847 165 Q CB 0.155 28.950 28.738 0.094 0.000 0.903 165 Q HN 0.446 nan 8.270 nan 0.000 0.433 166 K N 0.023 120.418 120.400 -0.007 0.000 2.062 166 K HA -0.062 4.258 4.320 0.000 0.000 0.205 166 K C 0.363 176.983 176.600 0.033 0.000 1.051 166 K CA 0.867 57.159 56.287 0.009 0.000 0.941 166 K CB 0.234 32.725 32.500 -0.015 0.000 0.719 166 K HN 0.101 nan 8.250 nan 0.000 0.440 167 E N 1.197 121.434 120.200 0.062 0.000 2.343 167 E HA 0.086 4.436 4.350 0.000 0.000 0.260 167 E C -1.508 175.189 176.600 0.160 0.000 0.908 167 E CA -0.240 56.232 56.400 0.119 0.000 0.814 167 E CB 1.151 30.929 29.700 0.130 0.000 1.302 167 E HN 0.053 nan 8.360 nan 0.000 0.408 168 Q N 4.195 124.029 119.800 0.056 0.000 2.286 168 Q HA 0.288 4.628 4.340 0.000 0.000 0.257 168 Q C -2.131 173.783 176.000 -0.144 0.000 0.941 168 Q CA -1.739 54.032 55.803 -0.053 0.000 0.912 168 Q CB 0.712 29.440 28.738 -0.017 0.000 1.192 168 Q HN 0.333 nan 8.270 nan 0.000 0.410 169 P HA -0.017 nan 4.420 nan 0.000 0.272 169 P C -0.166 177.002 177.300 -0.221 0.000 1.240 169 P CA -0.028 62.752 63.100 -0.533 0.000 0.791 169 P CB 0.652 31.905 31.700 -0.744 0.000 0.978 170 A N 0.984 123.718 122.820 -0.142 0.000 1.877 170 A HA -0.088 4.232 4.320 0.000 0.000 0.216 170 A C 0.967 178.510 177.584 -0.068 0.000 1.186 170 A CA 1.448 53.444 52.037 -0.068 0.000 0.620 170 A CB -1.104 17.877 19.000 -0.032 0.000 0.822 170 A HN 0.430 nan 8.150 nan 0.000 0.443 171 L N -0.702 120.467 121.223 -0.091 0.000 2.453 171 L HA 0.478 4.818 4.340 0.000 0.000 0.261 171 L C 1.265 178.101 176.870 -0.056 0.000 1.179 171 L CA 0.471 55.270 54.840 -0.068 0.000 0.813 171 L CB 0.152 42.163 42.059 -0.081 0.000 1.110 171 L HN 0.254 nan 8.230 nan 0.000 0.466 172 G N 2.165 110.954 108.800 -0.017 0.000 2.491 172 G HA2 0.421 4.381 3.960 0.000 0.000 0.238 172 G HA3 0.421 4.381 3.960 0.000 0.000 0.238 172 G C -0.559 174.355 174.900 0.024 0.000 1.277 172 G CA -0.277 44.841 45.100 0.030 0.000 0.851 172 G HN 0.335 nan 8.290 nan 0.000 0.573 173 I N 1.450 122.071 120.570 0.085 0.000 2.533 173 I HA 0.310 4.480 4.170 0.000 0.000 0.290 173 I C -1.017 175.192 176.117 0.153 0.000 1.056 173 I CA -0.785 60.557 61.300 0.069 0.000 1.057 173 I CB 2.057 40.053 38.000 -0.006 0.000 1.240 173 I HN 0.374 nan 8.210 nan 0.000 0.423 174 D N 6.904 127.363 120.400 0.099 0.000 2.278 174 D HA 0.510 5.150 4.640 0.000 0.000 0.245 174 D C -0.184 176.067 176.300 -0.081 0.000 1.052 174 D CA -0.203 53.816 54.000 0.032 0.000 0.834 174 D CB 2.942 43.782 40.800 0.066 0.000 1.194 174 D HN 0.297 nan 8.370 nan 0.000 0.481 175 I N 2.023 122.487 120.570 -0.176 0.000 2.328 175 I HA 0.200 4.371 4.170 0.000 0.000 0.287 175 I C -0.361 175.374 176.117 -0.636 0.000 1.012 175 I CA -0.787 60.313 61.300 -0.333 0.000 1.195 175 I CB 1.579 39.413 38.000 -0.277 0.000 1.350 175 I HN -0.090 nan 8.210 nan 0.000 0.464 176 V N 7.032 126.540 119.914 -0.677 0.000 2.409 176 V HA 0.374 4.494 4.120 0.000 0.000 0.291 176 V C -0.565 175.090 176.094 -0.731 0.000 1.020 176 V CA -0.523 61.257 62.300 -0.867 0.000 0.848 176 V CB 1.445 32.579 31.823 -1.148 0.000 0.990 176 V HN 0.331 nan 8.190 nan 0.000 0.430 177 F N 4.924 124.603 119.950 -0.452 0.000 2.334 177 F HA 0.583 5.110 4.527 0.000 0.000 0.367 177 F C -0.059 175.762 175.800 0.035 0.000 1.115 177 F CA -1.601 56.291 58.000 -0.179 0.000 1.116 177 F CB 0.475 39.391 39.000 -0.141 0.000 1.230 177 F HN 0.274 nan 8.300 nan 0.000 0.484 178 F N 1.865 122.051 119.950 0.392 0.000 2.412 178 F HA 0.250 4.777 4.527 0.000 0.000 0.348 178 F C 0.846 176.806 175.800 0.267 0.000 1.102 178 F CA -0.494 57.679 58.000 0.289 0.000 1.196 178 F CB 0.400 39.524 39.000 0.207 0.000 1.144 178 F HN 0.346 nan 8.300 nan 0.000 0.541 179 D N -0.017 120.587 120.400 0.340 0.000 2.437 179 D HA 0.316 4.956 4.640 0.000 0.000 0.259 179 D C -0.135 176.160 176.300 -0.007 0.000 1.118 179 D CA -0.287 53.677 54.000 -0.060 0.000 1.017 179 D CB 1.317 42.117 40.800 -0.000 0.000 1.120 179 D HN 0.470 nan 8.370 nan 0.000 0.541 180 S N 0.089 115.725 115.700 -0.106 0.000 3.631 180 S HA -0.170 4.300 4.470 0.000 0.000 0.366 180 S C 0.805 175.382 174.600 -0.040 0.000 0.993 180 S CA 0.795 58.939 58.200 -0.093 0.000 1.167 180 S CB -0.891 62.238 63.200 -0.119 0.000 0.909 180 S HN 0.603 nan 8.310 nan 0.000 0.478 181 E N 0.682 120.864 120.200 -0.030 0.000 2.256 181 E HA 0.038 4.388 4.350 0.000 0.000 0.198 181 E C 0.777 177.364 176.600 -0.022 0.000 0.908 181 E CA 0.263 56.636 56.400 -0.045 0.000 0.915 181 E CB 0.244 29.833 29.700 -0.185 0.000 0.890 181 E HN 0.438 nan 8.360 nan 0.000 0.484 182 D N -0.198 120.165 120.400 -0.061 0.000 2.463 182 D HA 0.036 4.676 4.640 0.000 0.000 0.224 182 D C -1.011 175.275 176.300 -0.023 0.000 1.174 182 D CA -0.240 53.758 54.000 -0.004 0.000 0.829 182 D CB -0.195 40.602 40.800 -0.005 0.000 0.993 182 D HN 0.048 nan 8.370 nan 0.000 0.497 183 Y N 0.197 120.380 120.300 -0.195 0.000 2.334 183 Y HA 0.428 4.978 4.550 0.000 0.000 0.328 183 Y C 1.080 176.729 175.900 -0.418 0.000 1.130 183 Y CA 0.799 58.785 58.100 -0.189 0.000 1.163 183 Y CB 1.201 39.592 38.460 -0.115 0.000 1.207 183 Y HN 0.198 nan 8.280 nan 0.000 0.471 198 W N 1.758 123.045 121.300 -0.022 0.000 2.283 198 W HA 0.407 5.067 4.660 0.000 0.000 0.341 198 W C 0.531 176.982 176.519 -0.113 0.000 1.206 198 W CA -0.339 56.986 57.345 -0.035 0.000 1.294 198 W CB 0.361 29.820 29.460 -0.001 0.000 1.154 198 W HN 0.565 nan 8.180 nan 0.000 0.613 199 C N 2.386 121.771 119.300 0.142 0.000 4.300 199 C HA -0.248 4.212 4.460 0.000 0.000 0.304 199 C C 1.867 176.744 174.990 -0.189 0.000 1.367 199 C CA -0.176 58.815 59.018 -0.045 0.000 2.032 199 C CB -2.828 24.883 27.740 -0.048 0.000 1.285 199 C HN 0.592 nan 8.230 nan 0.000 0.737 200 L N 0.444 121.608 121.223 -0.098 0.000 2.109 200 L HA 0.001 4.341 4.340 0.000 0.000 0.207 200 L C 2.578 179.439 176.870 -0.014 0.000 1.086 200 L CA 2.016 56.806 54.840 -0.083 0.000 0.760 200 L CB -0.574 41.444 42.059 -0.069 0.000 0.910 200 L HN 0.712 nan 8.230 nan 0.000 0.437 201 G N 0.152 108.962 108.800 0.016 0.000 2.404 201 G HA2 -0.264 3.696 3.960 0.000 0.000 0.215 201 G HA3 -0.264 3.696 3.960 0.000 0.000 0.215 201 G C 1.814 176.801 174.900 0.146 0.000 1.174 201 G CA 0.995 46.180 45.100 0.143 0.000 0.780 201 G HN 0.488 nan 8.290 nan 0.000 0.537 202 S N 0.158 115.720 115.700 -0.230 0.000 2.402 202 S HA -0.099 4.371 4.470 0.000 0.000 0.229 202 S C 2.182 176.741 174.600 -0.069 0.000 1.021 202 S CA 1.418 59.263 58.200 -0.592 0.000 0.974 202 S CB -0.352 62.182 63.200 -1.110 0.000 0.800 202 S HN 0.520 nan 8.310 nan 0.000 0.484 203 Q N -0.265 119.460 119.800 -0.126 0.000 2.084 203 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 203 Q C 1.951 177.984 176.000 0.055 0.000 0.978 203 Q CA 1.696 57.445 55.803 -0.091 0.000 0.844 203 Q CB -0.391 28.190 28.738 -0.262 0.000 0.898 203 Q HN 0.756 nan 8.270 nan 0.000 0.426 204 Y N -0.141 120.170 120.300 0.019 0.000 2.089 204 Y HA -0.313 4.237 4.550 0.000 0.000 0.282 204 Y C 2.068 178.041 175.900 0.121 0.000 1.139 204 Y CA 1.972 60.112 58.100 0.068 0.000 1.123 204 Y CB -0.485 38.030 38.460 0.092 0.000 0.980 204 Y HN 0.246 nan 8.280 nan 0.000 0.493 205 W N 0.906 122.336 121.300 0.216 0.000 2.333 205 W HA -0.289 4.371 4.660 0.000 0.000 0.316 205 W C 2.475 179.035 176.519 0.068 0.000 1.215 205 W CA 3.040 60.498 57.345 0.187 0.000 1.278 205 W CB -0.846 28.858 29.460 0.406 0.000 1.154 205 W HN 0.151 nan 8.180 nan 0.000 0.486 206 A N 0.748 123.669 122.820 0.168 0.000 1.940 206 A HA -0.177 4.143 4.320 0.000 0.000 0.219 206 A C 2.079 179.524 177.584 -0.232 0.000 1.176 206 A CA 3.239 55.230 52.037 -0.077 0.000 0.631 206 A CB -1.473 17.669 19.000 0.235 0.000 0.814 206 A HN 0.401 nan 8.150 nan 0.000 0.446 207 R N -0.246 120.146 120.500 -0.179 0.000 2.090 207 R HA 0.064 4.404 4.340 0.000 0.000 0.228 207 R C 1.352 177.479 176.300 -0.288 0.000 1.110 207 R CA 1.860 57.842 56.100 -0.197 0.000 0.973 207 R CB -1.456 28.744 30.300 -0.166 0.000 0.869 207 R HN 0.968 nan 8.270 nan 0.000 0.440 208 T N -1.817 112.491 114.554 -0.409 0.000 3.198 208 T HA 0.478 4.828 4.350 0.000 0.000 0.352 208 T C -3.206 171.219 174.700 -0.458 0.000 1.197 208 T CA -2.078 59.782 62.100 -0.401 0.000 1.427 208 T CB 2.057 70.680 68.868 -0.408 0.000 0.983 208 T HN 0.107 nan 8.240 nan 0.000 0.560 209 P HA 0.163 nan 4.420 nan 0.000 0.274 209 P C 1.341 178.431 177.300 -0.350 0.000 1.260 209 P CA -0.461 62.155 63.100 -0.806 0.000 0.793 209 P CB 0.466 31.542 31.700 -1.040 0.000 1.048 210 H N -0.944 117.990 119.070 -0.227 0.000 2.489 210 H HA -0.010 4.546 4.556 0.000 0.000 0.293 210 H C 0.428 175.630 175.328 -0.210 0.000 1.066 210 H CA 0.864 56.814 56.048 -0.163 0.000 1.305 210 H CB -1.030 28.556 29.762 -0.292 0.000 1.386 210 H HN 0.157 nan 8.280 nan 0.000 0.551 211 V N -2.292 117.184 119.914 -0.731 0.000 2.914 211 V HA 0.346 4.466 4.120 0.000 0.000 0.314 211 V C -0.111 175.850 176.094 -0.221 0.000 1.084 211 V CA -1.337 60.748 62.300 -0.357 0.000 0.963 211 V CB 2.081 33.711 31.823 -0.321 0.000 1.025 211 V HN 0.107 nan 8.190 nan 0.000 0.432 212 Q N 2.200 121.932 119.800 -0.112 0.000 2.395 212 Q HA 0.200 4.540 4.340 0.000 0.000 0.271 212 Q C 0.734 176.692 176.000 -0.069 0.000 1.026 212 Q CA 0.505 56.257 55.803 -0.085 0.000 0.900 212 Q CB 0.315 29.021 28.738 -0.052 0.000 1.266 212 Q HN 1.828 nan 8.270 nan 0.000 0.430 213 N N -0.998 117.662 118.700 -0.067 0.000 2.700 213 N HA -0.286 4.454 4.740 0.000 0.000 0.265 213 N C -0.866 174.610 175.510 -0.057 0.000 0.975 213 N CA 0.763 53.778 53.050 -0.059 0.000 0.800 213 N CB -1.883 36.572 38.487 -0.055 0.000 0.908 213 N HN 0.749 nan 8.380 nan 0.000 0.551 214 Y N 0.870 121.070 120.300 -0.166 0.000 2.526 214 Y HA 0.367 4.917 4.550 0.000 0.000 0.330 214 Y C 0.366 176.232 175.900 -0.056 0.000 1.156 214 Y CA -0.291 57.723 58.100 -0.142 0.000 1.419 214 Y CB 0.498 38.825 38.460 -0.222 0.000 1.250 214 Y HN 0.570 nan 8.280 nan 0.000 0.540 215 N N 3.340 121.483 118.700 -0.930 0.000 2.329 215 N HA 0.764 5.504 4.740 0.000 0.000 0.282 215 N C -2.058 173.026 175.510 -0.710 0.000 1.198 215 N CA -0.259 52.413 53.050 -0.630 0.000 0.790 215 N CB 1.973 40.298 38.487 -0.270 0.000 1.579 215 N HN 0.809 nan 8.380 nan 0.000 0.475 216 A N 1.573 124.205 122.820 -0.314 0.000 2.475 216 A HA 0.495 4.815 4.320 0.000 0.000 0.301 216 A C 0.801 178.361 177.584 -0.040 0.000 1.059 216 A CA -0.617 51.337 52.037 -0.138 0.000 0.710 216 A CB 1.506 20.528 19.000 0.037 0.000 1.288 216 A HN 0.816 nan 8.150 nan 0.000 0.408 217 R N -0.241 120.225 120.500 -0.056 0.000 2.091 217 R HA -0.073 4.267 4.340 0.000 0.000 0.238 217 R C 0.044 176.446 176.300 0.169 0.000 1.136 217 R CA 2.576 58.690 56.100 0.023 0.000 0.959 217 R CB -0.217 30.072 30.300 -0.018 0.000 0.856 217 R HN 0.929 nan 8.270 nan 0.000 0.437 218 Y N -4.827 115.520 120.300 0.077 0.000 2.779 218 Y HA 0.595 5.146 4.550 0.000 0.000 0.340 218 Y C -0.770 175.214 175.900 0.139 0.000 1.252 218 Y CA -1.099 57.065 58.100 0.107 0.000 1.072 218 Y CB 0.518 39.032 38.460 0.089 0.000 1.343 218 Y HN -0.069 nan 8.280 nan 0.000 0.450 219 G N 0.848 109.882 108.800 0.389 0.000 2.481 219 G HA2 0.715 4.675 3.960 0.000 0.000 0.315 219 G HA3 0.715 4.675 3.960 0.000 0.000 0.315 219 G C -1.886 173.228 174.900 0.356 0.000 1.231 219 G CA -1.150 44.128 45.100 0.297 0.000 0.968 219 G HN 0.711 nan 8.290 nan 0.000 0.482 220 I N 1.209 121.935 120.570 0.260 0.000 2.447 220 I HA 0.276 4.446 4.170 0.000 0.000 0.287 220 I C -1.022 175.202 176.117 0.179 0.000 1.023 220 I CA -0.741 60.702 61.300 0.238 0.000 1.083 220 I CB 2.094 40.227 38.000 0.222 0.000 1.245 220 I HN 0.251 nan 8.210 nan 0.000 0.434 221 L N 8.047 129.376 121.223 0.178 0.000 2.295 221 L HA 0.568 4.909 4.340 0.000 0.000 0.285 221 L C -1.060 175.873 176.870 0.106 0.000 1.035 221 L CA -0.120 54.817 54.840 0.163 0.000 0.806 221 L CB 1.133 43.306 42.059 0.190 0.000 1.214 221 L HN 0.433 nan 8.230 nan 0.000 0.426 222 L N 5.080 126.361 121.223 0.097 0.000 2.287 222 L HA 0.572 4.912 4.340 0.000 0.000 0.287 222 L C -0.692 176.226 176.870 0.081 0.000 1.022 222 L CA -0.476 54.389 54.840 0.041 0.000 0.814 222 L CB 1.474 43.543 42.059 0.017 0.000 1.217 222 L HN 0.622 nan 8.230 nan 0.000 0.420 226 G N 0.375 109.263 108.800 0.146 0.000 3.062 226 G HA2 0.458 4.418 3.960 0.000 0.000 0.228 226 G HA3 0.458 4.418 3.960 0.000 0.000 0.228 226 G C 0.767 175.733 174.900 0.108 0.000 1.094 226 G CA 0.376 45.543 45.100 0.110 0.000 0.782 226 G HN 1.097 nan 8.290 nan 0.000 0.541 227 G N 0.533 109.396 108.800 0.105 0.000 2.380 227 G HA2 0.315 4.275 3.960 0.000 0.000 0.242 227 G HA3 0.315 4.275 3.960 0.000 0.000 0.242 227 G C 0.088 175.037 174.900 0.081 0.000 1.298 227 G CA -0.350 44.795 45.100 0.075 0.000 0.878 227 G HN 0.320 nan 8.290 nan 0.000 0.542 228 K N 2.084 122.530 120.400 0.076 0.000 2.489 228 K HA -0.005 4.315 4.320 0.000 0.000 0.278 228 K C 0.070 176.701 176.600 0.052 0.000 1.000 228 K CA 0.098 56.435 56.287 0.083 0.000 1.012 228 K CB 0.227 32.762 32.500 0.059 0.000 0.903 228 K HN 0.577 nan 8.250 nan 0.000 0.485 229 D N 0.702 121.144 120.400 0.069 0.000 2.737 229 D HA -0.228 4.412 4.640 0.000 0.000 0.233 229 D C -0.329 175.914 176.300 -0.095 0.000 1.155 229 D CA 1.259 55.229 54.000 -0.050 0.000 0.667 229 D CB -1.405 39.348 40.800 -0.077 0.000 1.060 229 D HN 0.673 nan 8.370 nan 0.000 0.427 230 A N 0.382 123.171 122.820 -0.052 0.000 2.507 230 A HA 0.460 4.780 4.320 0.000 0.000 0.235 230 A C 1.042 178.349 177.584 -0.463 0.000 1.070 230 A CA 0.782 52.658 52.037 -0.267 0.000 0.768 230 A CB 0.463 19.235 19.000 -0.381 0.000 1.011 230 A HN 0.381 nan 8.150 nan 0.000 0.502 231 T N -0.741 113.504 114.554 -0.516 0.000 2.881 231 T HA 0.611 4.961 4.350 0.000 0.000 0.291 231 T C -0.968 173.556 174.700 -0.294 0.000 0.990 231 T CA -0.378 61.498 62.100 -0.373 0.000 0.976 231 T CB 0.482 69.379 68.868 0.048 0.000 0.970 231 T HN 0.302 nan 8.240 nan 0.000 0.438 232 F N 3.024 122.993 119.950 0.030 0.000 2.332 232 F HA 0.535 5.062 4.527 0.000 0.000 0.368 232 F C -0.012 176.054 175.800 0.444 0.000 1.110 232 F CA -1.502 56.565 58.000 0.112 0.000 1.087 232 F CB 0.299 39.049 39.000 -0.417 0.000 1.235 232 F HN 0.548 nan 8.300 nan 0.000 0.470 233 Y N 0.936 121.528 120.300 0.487 0.000 2.392 233 Y HA 0.309 4.859 4.550 0.000 0.000 0.323 233 Y C -0.049 176.052 175.900 0.334 0.000 1.291 233 Y CA -0.866 57.442 58.100 0.346 0.000 1.345 233 Y CB 0.480 38.975 38.460 0.058 0.000 1.320 233 Y HN 0.289 nan 8.280 nan 0.000 0.518 234 Y N 1.577 121.920 120.300 0.071 0.000 2.697 234 Y HA 0.021 4.571 4.550 0.000 0.000 0.349 234 Y C 0.741 176.588 175.900 -0.088 0.000 1.120 234 Y CA -0.683 57.266 58.100 -0.252 0.000 1.468 234 Y CB -0.615 37.670 38.460 -0.291 0.000 1.182 234 Y HN 0.361 nan 8.280 nan 0.000 0.525 235 E N 2.321 122.578 120.200 0.095 0.000 2.338 235 E HA 0.099 4.449 4.350 0.000 0.000 0.272 235 E C 1.197 177.832 176.600 0.057 0.000 1.029 235 E CA 0.361 56.807 56.400 0.076 0.000 0.872 235 E CB 1.357 31.130 29.700 0.121 0.000 1.015 235 E HN 0.856 nan 8.360 nan 0.000 0.417 236 G N 4.532 113.360 108.800 0.047 0.000 2.529 236 G HA2 -0.355 3.605 3.960 0.000 0.000 0.219 236 G HA3 -0.355 3.605 3.960 0.000 0.000 0.219 236 G C 1.271 176.199 174.900 0.047 0.000 1.177 236 G CA 1.157 46.277 45.100 0.034 0.000 0.773 236 G HN 0.734 nan 8.290 nan 0.000 0.573 237 Y N 1.876 122.196 120.300 0.034 0.000 2.200 237 Y HA -0.108 4.442 4.550 0.000 0.000 0.290 237 Y C 3.199 179.120 175.900 0.035 0.000 1.137 237 Y CA 1.782 59.887 58.100 0.009 0.000 1.163 237 Y CB -0.123 38.308 38.460 -0.048 0.000 0.988 237 Y HN 0.243 nan 8.280 nan 0.000 0.518 238 S N 0.207 116.029 115.700 0.203 0.000 2.368 238 S HA -0.223 4.247 4.470 0.000 0.000 0.225 238 S C 2.226 176.749 174.600 -0.129 0.000 1.030 238 S CA 1.064 59.315 58.200 0.085 0.000 0.999 238 S CB -0.769 62.493 63.200 0.103 0.000 0.844 238 S HN 0.606 nan 8.310 nan 0.000 0.459 239 A N 2.198 124.920 122.820 -0.162 0.000 2.015 239 A HA -0.121 4.199 4.320 0.000 0.000 0.219 239 A C 2.068 179.514 177.584 -0.231 0.000 1.163 239 A CA 1.334 53.222 52.037 -0.247 0.000 0.646 239 A CB -0.397 18.479 19.000 -0.207 0.000 0.806 239 A HN 0.666 nan 8.150 nan 0.000 0.448 240 R N -1.068 119.287 120.500 -0.242 0.000 2.334 240 R HA 0.079 4.420 4.340 0.000 0.000 0.212 240 R C 1.130 177.251 176.300 -0.298 0.000 0.897 240 R CA 1.225 57.176 56.100 -0.250 0.000 1.056 240 R CB -0.346 29.817 30.300 -0.229 0.000 1.046 240 R HN 0.417 nan 8.270 nan 0.000 0.513 241 T N -4.356 109.988 114.554 -0.350 0.000 2.958 241 T HA 0.420 4.770 4.350 0.000 0.000 0.256 241 T C 0.923 175.533 174.700 -0.150 0.000 0.983 241 T CA 0.204 62.129 62.100 -0.292 0.000 0.924 241 T CB 1.023 69.616 68.868 -0.458 0.000 1.136 241 T HN 0.165 nan 8.240 nan 0.000 0.506 242 A N 0.802 123.538 122.820 -0.140 0.000 3.106 242 A HA 0.561 4.881 4.320 0.000 0.000 0.227 242 A C 1.319 178.807 177.584 -0.161 0.000 0.920 242 A CA -0.481 51.498 52.037 -0.096 0.000 1.088 242 A CB -0.057 18.938 19.000 -0.008 0.000 1.233 242 A HN 0.235 nan 8.150 nan 0.000 0.503 243 R N -0.169 120.214 120.500 -0.194 0.000 2.081 243 R HA -0.106 4.234 4.340 0.000 0.000 0.235 243 R C 2.248 178.401 176.300 -0.245 0.000 1.131 243 R CA 1.996 57.939 56.100 -0.262 0.000 0.960 243 R CB -0.059 30.096 30.300 -0.243 0.000 0.856 243 R HN 0.515 nan 8.270 nan 0.000 0.436 244 S N 0.003 115.595 115.700 -0.180 0.000 2.359 244 S HA -0.128 4.342 4.470 0.000 0.000 0.224 244 S C 0.249 174.743 174.600 -0.177 0.000 1.035 244 S CA 1.077 59.184 58.200 -0.154 0.000 1.018 244 S CB -0.087 63.043 63.200 -0.116 0.000 0.876 244 S HN 0.323 nan 8.310 nan 0.000 0.448 248 K N 2.186 122.609 120.400 0.037 0.000 2.063 248 K HA -0.043 4.277 4.320 0.000 0.000 0.208 248 K C 1.809 178.474 176.600 0.109 0.000 1.048 248 K CA 1.782 58.097 56.287 0.046 0.000 0.928 248 K CB -0.091 32.390 32.500 -0.031 0.000 0.713 248 K HN 0.127 nan 8.250 nan 0.000 0.442 249 I N -0.411 120.266 120.570 0.178 0.000 2.202 249 I HA -0.244 3.926 4.170 0.000 0.000 0.242 249 I C 2.348 178.563 176.117 0.163 0.000 1.091 249 I CA 1.147 62.557 61.300 0.184 0.000 1.368 249 I CB -0.364 37.828 38.000 0.321 0.000 1.058 249 I HN 0.374 nan 8.210 nan 0.000 0.410 250 W N 1.600 122.937 121.300 0.062 0.000 2.363 250 W HA -0.218 4.442 4.660 0.000 0.000 0.296 250 W C 2.686 179.278 176.519 0.121 0.000 1.212 250 W CA 1.008 58.446 57.345 0.155 0.000 1.260 250 W CB -0.175 29.501 29.460 0.360 0.000 1.131 250 W HN 0.183 nan 8.180 nan 0.000 0.530 251 K N 1.200 121.767 120.400 0.277 0.000 2.026 251 K HA -0.252 4.068 4.320 0.000 0.000 0.208 251 K C 2.072 178.740 176.600 0.112 0.000 1.048 251 K CA 1.772 58.151 56.287 0.154 0.000 0.929 251 K CB -0.226 32.335 32.500 0.102 0.000 0.713 251 K HN -0.236 nan 8.250 nan 0.000 0.439 252 K N 0.838 121.270 120.400 0.054 0.000 2.063 252 K HA -0.100 4.220 4.320 0.000 0.000 0.208 252 K C 1.765 178.343 176.600 -0.037 0.000 1.048 252 K CA 1.729 58.018 56.287 0.003 0.000 0.928 252 K CB -0.599 31.890 32.500 -0.020 0.000 0.713 252 K HN 0.278 nan 8.250 nan 0.000 0.442 253 A N 0.298 123.025 122.820 -0.155 0.000 1.908 253 A HA -0.210 4.110 4.320 0.000 0.000 0.218 253 A C 2.136 179.702 177.584 -0.030 0.000 1.181 253 A CA 1.786 53.694 52.037 -0.215 0.000 0.627 253 A CB -0.905 17.584 19.000 -0.852 0.000 0.818 253 A HN 0.517 nan 8.150 nan 0.000 0.445 254 H N -0.597 118.460 119.070 -0.022 0.000 2.321 254 H HA -0.102 4.454 4.556 0.000 0.000 0.300 254 H C 2.077 177.391 175.328 -0.025 0.000 1.087 254 H CA 1.836 57.894 56.048 0.015 0.000 1.319 254 H CB -0.009 29.783 29.762 0.051 0.000 1.379 254 H HN 0.672 nan 8.280 nan 0.000 0.501 255 E N 0.525 120.775 120.200 0.083 0.000 2.153 255 E HA -0.101 4.249 4.350 0.000 0.000 0.194 255 E C 2.103 178.671 176.600 -0.054 0.000 0.988 255 E CA 0.427 56.838 56.400 0.019 0.000 0.811 255 E CB 0.067 29.782 29.700 0.024 0.000 0.746 255 E HN 0.376 nan 8.360 nan 0.000 0.466 256 L N -0.689 120.479 121.223 -0.093 0.000 2.552 256 L HA 0.093 4.433 4.340 0.000 0.000 0.227 256 L C 1.398 177.990 176.870 -0.463 0.000 1.146 256 L CA 0.493 55.210 54.840 -0.205 0.000 0.858 256 L CB 0.074 42.068 42.059 -0.107 0.000 0.969 256 L HN 0.335 nan 8.230 nan 0.000 0.451 257 G N -1.322 107.255 108.800 -0.371 0.000 2.159 257 G HA2 -0.305 3.655 3.960 0.000 0.000 0.227 257 G HA3 -0.305 3.655 3.960 0.000 0.000 0.227 257 G C 0.145 174.801 174.900 -0.407 0.000 0.986 257 G CA -0.265 44.596 45.100 -0.398 0.000 0.651 257 G HN 0.287 nan 8.290 nan 0.000 0.523 258 Y N 1.155 121.449 120.300 -0.011 0.000 2.583 258 Y HA 0.414 4.964 4.550 0.000 0.000 0.294 258 Y C 2.348 178.271 175.900 0.037 0.000 1.170 258 Y CA -0.194 57.984 58.100 0.130 0.000 1.265 258 Y CB -0.104 38.446 38.460 0.150 0.000 1.119 258 Y HN 0.199 nan 8.280 nan 0.000 0.522 259 G N 0.541 109.201 108.800 -0.234 0.000 2.469 259 G HA2 -0.357 3.603 3.960 0.000 0.000 0.220 259 G HA3 -0.357 3.603 3.960 0.000 0.000 0.220 259 G C 1.832 176.566 174.900 -0.276 0.000 1.136 259 G CA 1.061 45.689 45.100 -0.786 0.000 0.759 259 G HN 0.397 nan 8.290 nan 0.000 0.562 260 K N -0.687 119.616 120.400 -0.162 0.000 2.152 260 K HA -0.121 4.199 4.320 0.000 0.000 0.206 260 K C 2.060 178.476 176.600 -0.307 0.000 1.048 260 K CA 1.223 57.363 56.287 -0.246 0.000 0.933 260 K CB -0.230 32.047 32.500 -0.373 0.000 0.721 260 K HN 0.491 nan 8.250 nan 0.000 0.447 261 Y N -1.071 119.207 120.300 -0.037 0.000 2.347 261 Y HA 0.078 4.628 4.550 0.000 0.000 0.294 261 Y C 0.353 176.078 175.900 -0.292 0.000 1.117 261 Y CA 0.174 58.170 58.100 -0.173 0.000 1.184 261 Y CB 0.297 38.718 38.460 -0.064 0.000 1.047 261 Y HN -0.135 nan 8.280 nan 0.000 0.546 262 F N 0.614 120.561 119.950 -0.005 0.000 2.309 262 F HA 0.362 4.890 4.527 0.000 0.000 0.366 262 F C -0.342 175.509 175.800 0.085 0.000 1.104 262 F CA -1.084 56.761 58.000 -0.258 0.000 1.179 262 F CB 0.409 39.039 39.000 -0.616 0.000 1.437 262 F HN -0.395 nan 8.300 nan 0.000 0.528 263 V N 3.981 124.008 119.914 0.189 0.000 2.408 263 V HA 0.127 4.247 4.120 0.000 0.000 0.267 263 V C 0.617 176.636 176.094 -0.126 0.000 1.047 263 V CA -0.950 61.305 62.300 -0.074 0.000 0.937 263 V CB 0.994 32.417 31.823 -0.666 0.000 0.999 263 V HN 0.539 nan 8.190 nan 0.000 0.472 264 K N 4.601 124.882 120.400 -0.198 0.000 3.233 264 K HA 0.254 4.574 4.320 0.000 0.000 0.283 264 K C -0.040 176.138 176.600 -0.704 0.000 1.209 264 K CA 0.114 55.936 56.287 -0.775 0.000 1.197 264 K CB 0.039 32.340 32.500 -0.332 0.000 1.431 264 K HN 0.723 nan 8.250 nan 0.000 0.326 265 E N 0.367 120.212 120.200 -0.592 0.000 2.392 265 E HA 0.190 4.540 4.350 0.000 0.000 0.269 265 E C -1.246 175.401 176.600 0.078 0.000 0.924 265 E CA -1.000 55.317 56.400 -0.138 0.000 0.784 265 E CB 1.571 31.281 29.700 0.017 0.000 1.292 265 E HN 0.121 nan 8.360 nan 0.000 0.447 266 D N 1.113 121.622 120.400 0.182 0.000 2.383 266 D HA 0.230 4.870 4.640 0.000 0.000 0.252 266 D C 0.126 176.484 176.300 0.097 0.000 1.166 266 D CA 0.268 54.363 54.000 0.159 0.000 0.879 266 D CB 1.500 42.353 40.800 0.088 0.000 1.164 266 D HN 0.532 nan 8.370 nan 0.000 0.462 267 G N 1.108 109.855 108.800 -0.087 0.000 3.019 267 G HA2 0.576 4.536 3.960 0.000 0.000 0.152 267 G HA3 0.576 4.536 3.960 0.000 0.000 0.152 267 G C 0.299 174.757 174.900 -0.737 0.000 1.320 267 G CA -0.416 44.202 45.100 -0.803 0.000 1.013 267 G HN 0.471 nan 8.290 nan 0.000 0.593 268 G N -1.315 106.855 108.800 -1.049 0.000 2.557 268 G HA2 0.484 4.444 3.960 0.000 0.000 0.292 268 G HA3 0.484 4.444 3.960 0.000 0.000 0.292 268 G C -0.750 174.081 174.900 -0.114 0.000 1.237 268 G CA -0.304 44.615 45.100 -0.302 0.000 0.978 268 G HN 0.577 nan 8.290 nan 0.000 0.498 269 E N -1.009 119.183 120.200 -0.013 0.000 2.171 269 E HA 0.542 4.892 4.350 0.000 0.000 0.271 269 E C -0.683 175.941 176.600 0.039 0.000 0.916 269 E CA -0.705 55.718 56.400 0.038 0.000 0.774 269 E CB 1.251 30.975 29.700 0.041 0.000 1.128 269 E HN 0.520 nan 8.360 nan 0.000 0.403 270 T N 0.400 114.997 114.554 0.071 0.000 2.881 270 T HA 0.372 4.722 4.350 0.000 0.000 0.290 270 T C -0.346 174.359 174.700 0.008 0.000 1.000 270 T CA -0.856 61.260 62.100 0.026 0.000 0.978 270 T CB 1.246 70.154 68.868 0.066 0.000 0.997 270 T HN 0.189 nan 8.240 nan 0.000 0.443 271 V N 3.543 123.376 119.914 -0.135 0.000 2.529 271 V HA 0.436 4.556 4.120 0.000 0.000 0.292 271 V C 0.084 176.123 176.094 -0.091 0.000 1.028 271 V CA 0.537 62.723 62.300 -0.190 0.000 1.074 271 V CB 0.686 32.333 31.823 -0.294 0.000 0.958 271 V HN 1.030 nan 8.190 nan 0.000 0.481 272 D N 1.895 122.312 120.400 0.028 0.000 2.692 272 D HA 0.197 4.837 4.640 0.000 0.000 0.290 272 D C 0.378 176.832 176.300 0.256 0.000 1.281 272 D CA -0.554 53.565 54.000 0.198 0.000 0.804 272 D CB 1.837 42.816 40.800 0.299 0.000 1.331 272 D HN 0.412 nan 8.370 nan 0.000 0.432 273 D N -0.661 119.918 120.400 0.298 0.000 2.221 273 D HA -0.178 4.462 4.640 0.000 0.000 0.204 273 D C 1.669 178.102 176.300 0.222 0.000 0.982 273 D CA 1.059 55.187 54.000 0.213 0.000 0.857 273 D CB -0.110 40.773 40.800 0.138 0.000 0.934 273 D HN 0.500 nan 8.370 nan 0.000 0.475 274 H N 0.746 119.882 119.070 0.110 0.000 2.456 274 H HA -0.037 4.519 4.556 0.000 0.000 0.296 274 H C 2.255 177.582 175.328 -0.002 0.000 1.079 274 H CA 0.469 56.596 56.048 0.130 0.000 1.322 274 H CB -0.863 29.008 29.762 0.182 0.000 1.388 274 H HN 0.194 nan 8.280 nan 0.000 0.538 275 I N 0.357 120.453 120.570 -0.790 0.000 2.208 275 I HA -0.304 3.867 4.170 0.000 0.000 0.245 275 I C 2.013 177.736 176.117 -0.657 0.000 1.097 275 I CA 1.519 62.148 61.300 -1.119 0.000 1.363 275 I CB -0.428 36.687 38.000 -1.475 0.000 1.051 275 I HN 0.092 nan 8.210 nan 0.000 0.413 276 Y N -0.379 119.832 120.300 -0.148 0.000 2.337 276 Y HA -0.084 4.466 4.550 0.000 0.000 0.293 276 Y C 2.439 178.387 175.900 0.080 0.000 1.123 276 Y CA 0.592 58.668 58.100 -0.040 0.000 1.201 276 Y CB -0.845 37.578 38.460 -0.061 0.000 1.011 276 Y HN -0.108 nan 8.280 nan 0.000 0.545 277 V N 0.400 120.468 119.914 0.257 0.000 2.295 277 V HA -0.306 3.814 4.120 0.000 0.000 0.246 277 V C 2.139 178.404 176.094 0.284 0.000 1.049 277 V CA 2.239 64.770 62.300 0.385 0.000 1.024 277 V CB -0.705 31.379 31.823 0.435 0.000 0.648 277 V HN 0.414 nan 8.190 nan 0.000 0.447 278 N N 0.266 119.088 118.700 0.203 0.000 2.062 278 N HA -0.147 4.593 4.740 0.000 0.000 0.191 278 N C 1.835 177.426 175.510 0.136 0.000 1.042 278 N CA 1.618 54.782 53.050 0.190 0.000 0.845 278 N CB -0.167 38.476 38.487 0.259 0.000 1.024 278 N HN 0.374 nan 8.380 nan 0.000 0.424 279 K N -0.302 120.150 120.400 0.085 0.000 2.057 279 K HA -0.033 4.287 4.320 0.000 0.000 0.207 279 K C 1.870 178.516 176.600 0.077 0.000 1.049 279 K CA 1.077 57.403 56.287 0.064 0.000 0.931 279 K CB -0.077 32.423 32.500 0.001 0.000 0.714 279 K HN 0.258 nan 8.250 nan 0.000 0.440 280 L N -0.648 120.638 121.223 0.106 0.000 2.253 280 L HA 0.094 4.434 4.340 0.000 0.000 0.205 280 L C 2.216 179.120 176.870 0.057 0.000 1.078 280 L CA 0.404 55.294 54.840 0.083 0.000 0.805 280 L CB -0.087 42.033 42.059 0.102 0.000 0.963 280 L HN 0.070 nan 8.230 nan 0.000 0.459 281 A N -0.735 122.148 122.820 0.105 0.000 2.238 281 A HA 0.041 4.361 4.320 0.000 0.000 0.210 281 A C 1.283 178.935 177.584 0.112 0.000 1.179 281 A CA 0.026 52.117 52.037 0.090 0.000 0.827 281 A CB 0.019 19.137 19.000 0.195 0.000 0.856 281 A HN 0.209 nan 8.150 nan 0.000 0.488 282 R N -1.576 118.992 120.500 0.114 0.000 3.651 282 R HA -0.158 4.182 4.340 0.000 0.000 0.292 282 R C -0.351 176.020 176.300 0.119 0.000 1.161 282 R CA 1.237 57.393 56.100 0.094 0.000 0.787 282 R CB -3.294 27.037 30.300 0.052 0.000 1.249 282 R HN 0.661 nan 8.270 nan 0.000 0.476 283 I N 0.985 121.664 120.570 0.181 0.000 2.355 283 I HA 0.386 4.556 4.170 0.000 0.000 0.288 283 I C -2.139 174.110 176.117 0.219 0.000 0.999 283 I CA -2.885 58.542 61.300 0.212 0.000 1.163 283 I CB 2.175 40.358 38.000 0.305 0.000 1.316 283 I HN -0.095 nan 8.210 nan 0.000 0.454 284 P HA 0.027 nan 4.420 nan 0.000 0.268 284 P C -0.854 176.598 177.300 0.253 0.000 1.204 284 P CA -0.243 62.963 63.100 0.177 0.000 0.768 284 P CB 0.604 32.376 31.700 0.119 0.000 0.842 285 C N 4.302 123.764 119.300 0.270 0.000 2.516 285 C HA 0.399 4.859 4.460 0.000 0.000 0.338 285 C C -0.552 174.643 174.990 0.342 0.000 1.132 285 C CA -0.397 58.820 59.018 0.331 0.000 1.310 285 C CB 0.535 28.502 27.740 0.378 0.000 1.898 285 C HN 0.335 nan 8.230 nan 0.000 0.452 286 V N 5.138 125.214 119.914 0.269 0.000 2.465 286 V HA 0.347 4.467 4.120 0.000 0.000 0.279 286 V C -0.032 176.153 176.094 0.150 0.000 1.045 286 V CA 0.046 62.470 62.300 0.207 0.000 0.938 286 V CB 1.591 33.531 31.823 0.194 0.000 0.986 286 V HN 0.845 nan 8.190 nan 0.000 0.467 287 D N 4.276 124.670 120.400 -0.010 0.000 2.280 287 D HA 0.398 5.038 4.640 0.000 0.000 0.236 287 D C -0.424 175.946 176.300 0.117 0.000 1.082 287 D CA -0.292 53.617 54.000 -0.153 0.000 0.834 287 D CB 1.035 41.395 40.800 -0.733 0.000 1.100 287 D HN 0.417 nan 8.370 nan 0.000 0.486 288 I N 5.581 126.227 120.570 0.126 0.000 2.306 288 I HA 0.364 4.534 4.170 0.000 0.000 0.288 288 I C -0.022 176.109 176.117 0.023 0.000 1.036 288 I CA -0.609 60.744 61.300 0.088 0.000 1.221 288 I CB 0.835 38.743 38.000 -0.153 0.000 1.385 288 I HN 0.286 nan 8.210 nan 0.000 0.472 289 I N 5.690 126.408 120.570 0.246 0.000 2.656 289 I HA 0.327 4.497 4.170 0.000 0.000 0.292 289 I C -0.574 175.864 176.117 0.536 0.000 1.144 289 I CA -0.617 60.877 61.300 0.323 0.000 1.038 289 I CB 2.024 40.153 38.000 0.214 0.000 1.244 289 I HN 0.479 nan 8.210 nan 0.000 0.420 290 N N 5.125 124.114 118.700 0.481 0.000 2.458 290 N HA 0.047 4.787 4.740 0.000 0.000 0.258 290 N C -1.706 173.965 175.510 0.268 0.000 1.219 290 N CA 0.601 53.818 53.050 0.278 0.000 0.902 290 N CB 0.396 38.964 38.487 0.134 0.000 1.076 290 N HN 0.494 nan 8.380 nan 0.000 0.455 291 Y N 1.361 121.699 120.300 0.064 0.000 2.346 291 Y HA 0.457 5.007 4.550 0.000 0.000 0.332 291 Y C -0.330 175.513 175.900 -0.094 0.000 0.985 291 Y CA -0.295 57.793 58.100 -0.020 0.000 1.112 291 Y CB 0.610 39.028 38.460 -0.071 0.000 1.170 291 Y HN 0.632 nan 8.280 nan 0.000 0.447 314 I N 2.603 123.227 120.570 0.091 0.000 2.533 314 I HA 0.194 4.364 4.170 0.000 0.000 0.284 314 I C 0.151 176.407 176.117 0.232 0.000 1.109 314 I CA 0.436 61.803 61.300 0.110 0.000 1.412 314 I CB 0.585 38.567 38.000 -0.029 0.000 1.396 314 I HN 0.170 nan 8.210 nan 0.000 0.543 315 D N 6.508 127.021 120.400 0.188 0.000 2.391 315 D HA 0.239 4.879 4.640 0.000 0.000 0.245 315 D C 0.916 177.313 176.300 0.161 0.000 1.069 315 D CA -0.569 53.532 54.000 0.168 0.000 0.831 315 D CB 1.552 42.426 40.800 0.124 0.000 1.204 315 D HN 0.419 nan 8.370 nan 0.000 0.503 316 R N 2.257 122.837 120.500 0.134 0.000 2.127 316 R HA -0.100 4.240 4.340 0.000 0.000 0.238 316 R C 1.528 177.864 176.300 0.060 0.000 1.134 316 R CA 1.060 57.219 56.100 0.099 0.000 0.975 316 R CB 0.039 30.340 30.300 0.002 0.000 0.865 316 R HN 0.474 nan 8.270 nan 0.000 0.447 317 N N -0.150 118.583 118.700 0.054 0.000 2.270 317 N HA -0.086 4.654 4.740 0.000 0.000 0.181 317 N C 1.566 177.004 175.510 -0.120 0.000 1.016 317 N CA 1.479 54.553 53.050 0.040 0.000 0.870 317 N CB -0.234 38.334 38.487 0.136 0.000 0.979 317 N HN 0.190 nan 8.380 nan 0.000 0.431 318 T N 2.287 116.786 114.554 -0.091 0.000 2.777 318 T HA 0.035 4.385 4.350 0.000 0.000 0.266 318 T C 2.228 176.766 174.700 -0.270 0.000 1.040 318 T CA 0.563 62.487 62.100 -0.293 0.000 1.141 318 T CB -0.224 68.648 68.868 0.006 0.000 0.868 318 T HN 0.117 nan 8.240 nan 0.000 0.444 319 L N 0.754 121.925 121.223 -0.086 0.000 2.042 319 L HA -0.145 4.195 4.340 0.000 0.000 0.210 319 L C 2.656 179.387 176.870 -0.232 0.000 1.076 319 L CA 1.249 56.060 54.840 -0.048 0.000 0.749 319 L CB -0.540 41.621 42.059 0.169 0.000 0.893 319 L HN 0.170 nan 8.230 nan 0.000 0.432 320 K N 0.804 121.107 120.400 -0.161 0.000 2.002 320 K HA -0.152 4.168 4.320 0.000 0.000 0.209 320 K C 2.060 178.257 176.600 -0.672 0.000 1.048 320 K CA 1.782 57.934 56.287 -0.225 0.000 0.930 320 K CB -0.550 31.917 32.500 -0.055 0.000 0.714 320 K HN 0.205 nan 8.250 nan 0.000 0.438 321 A N 0.162 122.438 122.820 -0.907 0.000 1.892 321 A HA -0.151 4.169 4.320 0.000 0.000 0.218 321 A C 2.388 179.529 177.584 -0.737 0.000 1.188 321 A CA 2.227 53.430 52.037 -1.391 0.000 0.631 321 A CB -0.939 17.280 19.000 -1.302 0.000 0.822 321 A HN 0.151 nan 8.150 nan 0.000 0.447 322 V N -0.362 119.249 119.914 -0.504 0.000 2.323 322 V HA -0.110 4.010 4.120 0.000 0.000 0.244 322 V C 2.811 178.612 176.094 -0.488 0.000 1.041 322 V CA 1.897 63.998 62.300 -0.333 0.000 1.025 322 V CB -1.450 30.154 31.823 -0.364 0.000 0.656 322 V HN 0.614 nan 8.190 nan 0.000 0.451 323 G N -1.025 107.240 108.800 -0.892 0.000 2.402 323 G HA2 -0.299 3.661 3.960 0.000 0.000 0.216 323 G HA3 -0.299 3.661 3.960 0.000 0.000 0.216 323 G C 1.542 175.991 174.900 -0.751 0.000 1.162 323 G CA 0.938 45.249 45.100 -1.315 0.000 0.777 323 G HN 0.468 nan 8.290 nan 0.000 0.539 324 Q N 0.274 119.704 119.800 -0.617 0.000 2.119 324 Q HA -0.020 4.320 4.340 0.000 0.000 0.201 324 Q C 2.644 178.561 176.000 -0.138 0.000 0.972 324 Q CA 1.888 57.563 55.803 -0.213 0.000 0.847 324 Q CB -0.671 28.034 28.738 -0.056 0.000 0.903 324 Q HN 0.381 nan 8.270 nan 0.000 0.433 325 T N -0.160 114.262 114.554 -0.220 0.000 2.708 325 T HA -0.050 4.300 4.350 0.000 0.000 0.266 325 T C 0.786 175.402 174.700 -0.139 0.000 1.037 325 T CA 0.900 62.878 62.100 -0.202 0.000 1.146 325 T CB -0.229 68.369 68.868 -0.450 0.000 0.865 325 T HN 0.046 nan 8.240 nan 0.000 0.435 329 V N 2.363 122.334 119.914 0.096 0.000 2.270 329 V HA -0.170 3.950 4.120 0.000 0.000 0.245 329 V C 2.441 178.627 176.094 0.153 0.000 1.043 329 V CA 1.918 64.290 62.300 0.120 0.000 1.014 329 V CB -0.613 31.286 31.823 0.125 0.000 0.645 329 V HN 0.401 nan 8.190 nan 0.000 0.447 330 I N -2.682 117.977 120.570 0.149 0.000 2.439 330 I HA -0.185 3.986 4.170 0.000 0.000 0.251 330 I C 2.419 178.554 176.117 0.030 0.000 1.139 330 I CA 1.828 63.170 61.300 0.070 0.000 1.438 330 I CB -0.660 37.339 38.000 -0.002 0.000 1.085 330 I HN 0.204 nan 8.210 nan 0.000 0.427 331 Y N 1.988 122.296 120.300 0.013 0.000 2.439 331 Y HA 0.011 4.561 4.550 0.000 0.000 0.292 331 Y C 2.235 178.145 175.900 0.017 0.000 1.130 331 Y CA 1.099 59.204 58.100 0.008 0.000 1.254 331 Y CB -0.471 37.991 38.460 0.004 0.000 1.000 331 Y HN 0.310 nan 8.280 nan 0.000 0.554 332 N N 0.146 118.943 118.700 0.161 0.000 2.412 332 N HA -0.047 4.693 4.740 0.000 0.000 0.184 332 N C -0.195 175.363 175.510 0.080 0.000 1.101 332 N CA 0.328 53.442 53.050 0.108 0.000 0.881 332 N CB 0.176 38.721 38.487 0.097 0.000 0.969 332 N HN 0.307 nan 8.380 nan 0.000 0.459 333 E N 1.630 121.871 120.200 0.070 0.000 2.360 333 E HA 0.141 4.491 4.350 0.000 0.000 0.269 333 E C 0.058 176.673 176.600 0.026 0.000 1.022 333 E CA 0.579 57.012 56.400 0.055 0.000 0.887 333 E CB 1.218 30.938 29.700 0.034 0.000 0.990 333 E HN 0.178 nan 8.360 nan 0.000 0.426 334 K N 0.000 120.418 120.400 0.030 0.000 2.780 334 K HA 0.000 4.320 4.320 0.000 0.000 0.191 334 K CA 0.000 56.298 56.287 0.018 0.000 0.838 334 K CB 0.000 32.515 32.500 0.024 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543