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_A DATA FIRST_RESID 37 DATA SEQUENCE EVIKAPEFDA DSAYQYIQVQ ADFGPRVPNT QAHKECGEYL AGQLEKFGAK DATA SEQUENCE VYNQYADLIA YDGTILKSRN IIGAYKPESK KRILLCAHWD SRPXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXGASGVGV LLEIARQIQK EQPALGIDIV FFDSEDYXXX DATA SEQUENCE XXXXXXXXQD 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 0.000 176.614 176.600 0.024 0.000 1.382 37 E CA 0.000 56.411 56.400 0.018 0.000 0.976 37 E CB 0.000 29.709 29.700 0.016 0.000 0.812 38 V N 0.307 120.234 119.914 0.023 0.000 2.435 38 V HA 0.827 4.947 4.120 -0.000 0.000 0.290 38 V C 0.924 177.035 176.094 0.028 0.000 1.030 38 V CA 0.008 62.325 62.300 0.028 0.000 0.881 38 V CB 0.770 32.607 31.823 0.023 0.000 0.983 38 V HN 1.483 nan 8.190 nan 0.000 0.445 39 I N 2.821 123.416 120.570 0.041 0.000 2.396 39 I HA 0.708 4.878 4.170 -0.000 0.000 0.292 39 I C 0.241 176.373 176.117 0.025 0.000 0.999 39 I CA -0.735 60.590 61.300 0.041 0.000 1.310 39 I CB 1.148 39.195 38.000 0.077 0.000 1.404 39 I HN 0.596 nan 8.210 nan 0.000 0.496 40 K N 4.804 125.202 120.400 -0.003 0.000 2.227 40 K HA 0.785 5.105 4.320 -0.000 0.000 0.280 40 K C 0.249 176.799 176.600 -0.084 0.000 1.041 40 K CA 0.189 56.458 56.287 -0.030 0.000 0.905 40 K CB 0.652 33.133 32.500 -0.030 0.000 1.068 40 K HN 2.097 nan 8.250 nan 0.000 0.470 41 A N 5.945 128.681 122.820 -0.139 0.000 2.313 41 A HA 0.589 4.909 4.320 -0.000 0.000 0.261 41 A C -2.092 175.298 177.584 -0.322 0.000 1.090 41 A CA -1.235 50.574 52.037 -0.379 0.000 0.807 41 A CB -0.359 18.380 19.000 -0.435 0.000 1.055 41 A HN 0.757 nan 8.150 nan 0.000 0.492 42 P HA 0.103 nan 4.420 nan 0.000 0.270 42 P C -0.542 176.672 177.300 -0.145 0.000 1.227 42 P CA -0.101 62.854 63.100 -0.240 0.000 0.788 42 P CB 0.329 31.880 31.700 -0.249 0.000 0.926 43 E N 1.028 121.184 120.200 -0.073 0.000 2.257 43 E HA 0.099 4.449 4.350 -0.000 0.000 0.278 43 E C -0.352 176.263 176.600 0.025 0.000 1.049 43 E CA -0.242 56.154 56.400 -0.006 0.000 0.876 43 E CB -0.014 29.682 29.700 -0.008 0.000 1.035 43 E HN 0.341 nan 8.360 nan 0.000 0.419 44 F N 3.137 123.047 119.950 -0.067 0.000 2.495 44 F HA 0.002 4.529 4.527 -0.000 0.000 0.365 44 F C 0.647 176.420 175.800 -0.045 0.000 1.090 44 F CA 0.000 57.967 58.000 -0.055 0.000 1.235 44 F CB 0.592 39.560 39.000 -0.053 0.000 1.119 44 F HN 0.215 nan 8.300 nan 0.000 0.562 45 D N 5.653 125.727 120.400 -0.543 0.000 2.428 45 D HA 0.242 4.882 4.640 -0.000 0.000 0.221 45 D C 0.672 176.679 176.300 -0.489 0.000 1.123 45 D CA 0.170 53.946 54.000 -0.374 0.000 0.869 45 D CB 1.603 42.226 40.800 -0.294 0.000 1.032 45 D HN 0.810 nan 8.370 nan 0.000 0.506 46 A N 4.085 126.834 122.820 -0.119 0.000 1.972 46 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 46 A C 1.632 179.214 177.584 -0.005 0.000 1.169 46 A CA 1.116 53.198 52.037 0.075 0.000 0.635 46 A CB 0.038 19.152 19.000 0.190 0.000 0.810 46 A HN 0.488 nan 8.150 nan 0.000 0.446 47 D N -0.537 119.817 120.400 -0.078 0.000 2.117 47 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 47 D C 2.230 178.454 176.300 -0.127 0.000 0.987 47 D CA 1.562 55.508 54.000 -0.089 0.000 0.829 47 D CB -0.498 40.233 40.800 -0.116 0.000 0.961 47 D HN 0.387 nan 8.370 nan 0.000 0.460 48 S N -0.007 115.545 115.700 -0.247 0.000 2.356 48 S HA -0.162 4.308 4.470 -0.000 0.000 0.223 48 S C 2.045 176.283 174.600 -0.604 0.000 1.032 48 S CA 1.601 59.534 58.200 -0.446 0.000 1.005 48 S CB -0.259 62.700 63.200 -0.402 0.000 0.867 48 S HN 0.257 nan 8.310 nan 0.000 0.449 49 A N 0.038 122.671 122.820 -0.311 0.000 1.902 49 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 49 A C 2.020 179.626 177.584 0.036 0.000 1.181 49 A CA 1.800 53.825 52.037 -0.019 0.000 0.623 49 A CB -1.272 17.851 19.000 0.205 0.000 0.818 49 A HN 0.747 nan 8.150 nan 0.000 0.443 50 Y N 0.513 120.769 120.300 -0.074 0.000 2.128 50 Y HA -0.282 4.268 4.550 -0.000 0.000 0.284 50 Y C 2.604 178.463 175.900 -0.068 0.000 1.154 50 Y CA 2.389 60.464 58.100 -0.041 0.000 1.149 50 Y CB -0.125 38.308 38.460 -0.045 0.000 0.976 50 Y HN 0.319 nan 8.280 nan 0.000 0.505 51 Q N -0.882 118.937 119.800 0.031 0.000 2.124 51 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 51 Q C 2.038 178.027 176.000 -0.019 0.000 0.977 51 Q CA 1.610 57.389 55.803 -0.040 0.000 0.850 51 Q CB -0.831 27.836 28.738 -0.119 0.000 0.901 51 Q HN 0.631 nan 8.270 nan 0.000 0.429 52 Y N 0.386 120.734 120.300 0.081 0.000 2.293 52 Y HA -0.094 4.456 4.550 -0.000 0.000 0.291 52 Y C 2.247 178.172 175.900 0.042 0.000 1.137 52 Y CA 0.170 58.345 58.100 0.126 0.000 1.202 52 Y CB -0.713 37.844 38.460 0.162 0.000 0.990 52 Y HN 0.048 nan 8.280 nan 0.000 0.537 53 I N -0.496 120.126 120.570 0.087 0.000 2.202 53 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 53 I C 2.504 178.560 176.117 -0.103 0.000 1.091 53 I CA 1.543 62.822 61.300 -0.035 0.000 1.368 53 I CB -0.348 37.566 38.000 -0.142 0.000 1.058 53 I HN 0.123 nan 8.210 nan 0.000 0.410 54 Q N 0.975 120.671 119.800 -0.174 0.000 2.124 54 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 54 Q C 2.083 177.990 176.000 -0.155 0.000 0.977 54 Q CA 1.816 57.519 55.803 -0.166 0.000 0.850 54 Q CB -0.320 28.337 28.738 -0.135 0.000 0.901 54 Q HN 0.348 nan 8.270 nan 0.000 0.429 55 V N 0.631 120.453 119.914 -0.154 0.000 2.490 55 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 55 V C 2.200 178.047 176.094 -0.412 0.000 1.061 55 V CA 2.114 64.204 62.300 -0.350 0.000 1.064 55 V CB -0.567 31.011 31.823 -0.408 0.000 0.670 55 V HN 0.454 nan 8.190 nan 0.000 0.461 56 Q N -0.092 119.643 119.800 -0.109 0.000 2.083 56 Q HA -0.092 4.248 4.340 -0.000 0.000 0.198 56 Q C 2.450 178.513 176.000 0.106 0.000 0.969 56 Q CA 1.612 57.492 55.803 0.129 0.000 0.838 56 Q CB -0.420 28.404 28.738 0.144 0.000 0.900 56 Q HN 0.647 nan 8.270 nan 0.000 0.436 57 A N 1.409 124.222 122.820 -0.012 0.000 1.972 57 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 57 A C 1.426 178.979 177.584 -0.052 0.000 1.169 57 A CA 1.706 53.734 52.037 -0.014 0.000 0.635 57 A CB -0.362 18.606 19.000 -0.052 0.000 0.810 57 A HN 0.221 nan 8.150 nan 0.000 0.446 58 D N -1.033 119.258 120.400 -0.183 0.000 2.350 58 D HA -0.041 4.599 4.640 -0.000 0.000 0.216 58 D C 0.997 177.145 176.300 -0.253 0.000 0.968 58 D CA 0.655 54.508 54.000 -0.245 0.000 0.894 58 D CB -0.323 40.267 40.800 -0.349 0.000 0.909 58 D HN 0.512 nan 8.370 nan 0.000 0.520 59 F N 0.550 120.473 119.950 -0.045 0.000 2.661 59 F HA 0.206 4.732 4.527 -0.000 0.000 0.298 59 F C 1.857 177.668 175.800 0.018 0.000 1.137 59 F CA 0.628 58.621 58.000 -0.013 0.000 1.454 59 F CB -0.297 38.705 39.000 0.004 0.000 1.103 59 F HN -0.056 nan 8.300 nan 0.000 0.577 60 G N -0.190 108.704 108.800 0.157 0.000 2.710 60 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.668 60 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.668 60 G C -2.890 172.098 174.900 0.147 0.000 1.320 60 G CA -1.473 43.700 45.100 0.121 0.000 0.860 60 G HN -0.060 nan 8.290 nan 0.000 0.538 61 P HA 0.368 nan 4.420 nan 0.000 0.263 61 P C 0.082 177.473 177.300 0.151 0.000 1.195 61 P CA 0.055 63.227 63.100 0.120 0.000 0.762 61 P CB 0.345 32.101 31.700 0.092 0.000 0.799 62 R N 2.626 123.229 120.500 0.172 0.000 4.496 62 R HA 0.182 4.522 4.340 -0.000 0.000 0.211 62 R C -0.484 175.941 176.300 0.207 0.000 1.738 62 R CA -0.226 56.002 56.100 0.213 0.000 1.528 62 R CB -0.903 29.530 30.300 0.221 0.000 1.414 62 R HN 0.266 nan 8.270 nan 0.000 0.812 63 V N 3.028 123.033 119.914 0.152 0.000 2.508 63 V HA 0.148 4.268 4.120 -0.000 0.000 0.281 63 V C -1.817 174.253 176.094 -0.040 0.000 1.041 63 V CA -1.959 60.400 62.300 0.100 0.000 1.016 63 V CB 1.059 32.942 31.823 0.100 0.000 0.984 63 V HN 0.334 nan 8.190 nan 0.000 0.478 64 P HA -0.031 nan 4.420 nan 0.000 0.264 64 P C 0.376 177.488 177.300 -0.313 0.000 1.173 64 P CA 0.700 63.459 63.100 -0.568 0.000 0.761 64 P CB 0.108 31.552 31.700 -0.426 0.000 0.794 65 N N -1.442 117.049 118.700 -0.348 0.000 2.776 65 N HA -0.136 4.604 4.740 -0.000 0.000 0.250 65 N C -0.100 175.387 175.510 -0.039 0.000 1.112 65 N CA 1.685 54.651 53.050 -0.140 0.000 0.733 65 N CB -1.939 36.481 38.487 -0.111 0.000 1.097 65 N HN 0.609 nan 8.380 nan 0.000 0.558 66 T N -5.960 108.593 114.554 -0.002 0.000 2.942 66 T HA 0.405 4.755 4.350 -0.000 0.000 0.289 66 T C 0.836 175.602 174.700 0.110 0.000 1.044 66 T CA -0.031 62.107 62.100 0.064 0.000 1.023 66 T CB 2.495 71.411 68.868 0.081 0.000 1.123 66 T HN -0.077 nan 8.240 nan 0.000 0.512 67 Q N 0.433 120.289 119.800 0.093 0.000 2.084 67 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 67 Q C 2.716 178.778 176.000 0.104 0.000 0.978 67 Q CA 2.188 58.046 55.803 0.091 0.000 0.844 67 Q CB -1.273 27.511 28.738 0.076 0.000 0.898 67 Q HN 0.945 nan 8.270 nan 0.000 0.426 68 A N 0.149 123.045 122.820 0.127 0.000 1.883 68 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 68 A C 2.197 179.840 177.584 0.099 0.000 1.186 68 A CA 1.883 54.004 52.037 0.140 0.000 0.624 68 A CB -1.161 17.947 19.000 0.179 0.000 0.822 68 A HN 0.823 nan 8.150 nan 0.000 0.444 69 H N -0.087 119.028 119.070 0.075 0.000 2.387 69 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 69 H C 2.084 177.540 175.328 0.213 0.000 1.090 69 H CA 1.995 58.135 56.048 0.153 0.000 1.332 69 H CB -0.110 29.687 29.762 0.058 0.000 1.386 69 H HN 0.566 nan 8.280 nan 0.000 0.516 70 K N 0.599 121.144 120.400 0.241 0.000 2.001 70 K HA -0.136 4.183 4.320 -0.000 0.000 0.208 70 K C 2.212 178.796 176.600 -0.027 0.000 1.048 70 K CA 1.626 58.009 56.287 0.160 0.000 0.932 70 K CB 0.095 32.677 32.500 0.137 0.000 0.715 70 K HN 0.370 nan 8.250 nan 0.000 0.437 71 E N 0.108 120.235 120.200 -0.122 0.000 2.031 71 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 71 E C 2.232 178.428 176.600 -0.675 0.000 0.994 71 E CA 1.377 57.605 56.400 -0.287 0.000 0.800 71 E CB -0.280 29.298 29.700 -0.203 0.000 0.752 71 E HN 0.405 nan 8.360 nan 0.000 0.447 72 C N 0.655 119.353 119.300 -1.004 0.000 2.413 72 C HA -0.092 4.368 4.460 -0.000 0.000 0.276 72 C C 2.821 177.474 174.990 -0.561 0.000 1.248 72 C CA 1.367 59.785 59.018 -0.999 0.000 1.742 72 C CB -1.390 26.046 27.740 -0.507 0.000 2.017 72 C HN 0.620 nan 8.230 nan 0.000 0.481 73 G N -0.288 108.150 108.800 -0.604 0.000 2.440 73 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 73 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 73 G C 1.519 176.149 174.900 -0.450 0.000 1.154 73 G CA 1.111 45.705 45.100 -0.844 0.000 0.767 73 G HN 0.770 nan 8.290 nan 0.000 0.552 74 E N -0.706 119.342 120.200 -0.253 0.000 2.077 74 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 74 E C 2.093 178.613 176.600 -0.132 0.000 0.989 74 E CA 1.065 57.379 56.400 -0.143 0.000 0.800 74 E CB -0.312 29.350 29.700 -0.064 0.000 0.746 74 E HN 0.571 nan 8.360 nan 0.000 0.452 75 Y N 1.654 121.818 120.300 -0.227 0.000 2.128 75 Y HA -0.246 4.304 4.550 -0.000 0.000 0.284 75 Y C 1.888 177.670 175.900 -0.196 0.000 1.154 75 Y CA 1.539 59.561 58.100 -0.130 0.000 1.149 75 Y CB -0.253 38.230 38.460 0.039 0.000 0.976 75 Y HN -0.057 nan 8.280 nan 0.000 0.505 76 L N -0.277 120.709 121.223 -0.395 0.000 2.027 76 L HA -0.180 4.160 4.340 -0.000 0.000 0.206 76 L C 2.851 179.509 176.870 -0.354 0.000 1.074 76 L CA 1.104 55.666 54.840 -0.465 0.000 0.745 76 L CB -1.124 40.639 42.059 -0.494 0.000 0.898 76 L HN 0.349 nan 8.230 nan 0.000 0.433 77 A N 0.549 123.174 122.820 -0.326 0.000 1.883 77 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 77 A C 2.413 179.836 177.584 -0.267 0.000 1.186 77 A CA 1.912 53.793 52.037 -0.261 0.000 0.624 77 A CB -1.374 17.497 19.000 -0.215 0.000 0.822 77 A HN 0.448 nan 8.150 nan 0.000 0.444 78 G N -1.280 107.351 108.800 -0.282 0.000 2.440 78 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 78 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 78 G C 1.584 176.242 174.900 -0.403 0.000 1.154 78 G CA 1.044 45.977 45.100 -0.279 0.000 0.767 78 G HN 0.473 nan 8.290 nan 0.000 0.552 79 Q N 0.059 119.510 119.800 -0.581 0.000 2.079 79 Q HA 0.065 4.405 4.340 -0.000 0.000 0.200 79 Q C 2.818 178.399 176.000 -0.699 0.000 0.974 79 Q CA 0.702 56.009 55.803 -0.827 0.000 0.840 79 Q CB -0.443 27.710 28.738 -0.975 0.000 0.898 79 Q HN 0.507 nan 8.270 nan 0.000 0.430 80 L N 0.652 121.648 121.223 -0.378 0.000 2.083 80 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 80 L C 2.782 179.537 176.870 -0.191 0.000 1.083 80 L CA 1.665 56.385 54.840 -0.199 0.000 0.752 80 L CB -0.816 41.122 42.059 -0.202 0.000 0.899 80 L HN 0.298 nan 8.230 nan 0.000 0.433 81 E N 0.988 121.049 120.200 -0.230 0.000 2.028 81 E HA -0.288 4.061 4.350 -0.000 0.000 0.191 81 E C 2.170 178.681 176.600 -0.149 0.000 0.988 81 E CA 1.557 57.852 56.400 -0.174 0.000 0.799 81 E CB -0.508 29.098 29.700 -0.158 0.000 0.755 81 E HN 0.478 nan 8.360 nan 0.000 0.447 82 K N -1.031 119.221 120.400 -0.247 0.000 2.113 82 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 82 K C 0.968 177.549 176.600 -0.032 0.000 1.047 82 K CA 1.617 57.772 56.287 -0.220 0.000 0.928 82 K CB -0.311 31.942 32.500 -0.411 0.000 0.716 82 K HN 0.373 nan 8.250 nan 0.000 0.446 83 F N 0.466 120.401 119.950 -0.026 0.000 2.676 83 F HA 0.275 4.802 4.527 -0.000 0.000 0.300 83 F C 1.454 177.330 175.800 0.126 0.000 1.160 83 F CA 0.132 58.157 58.000 0.043 0.000 1.401 83 F CB -0.043 38.986 39.000 0.047 0.000 1.037 83 F HN 0.317 nan 8.300 nan 0.000 0.522 84 G N -0.067 108.843 108.800 0.183 0.000 2.184 84 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.264 84 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.264 84 G C 0.583 175.419 174.900 -0.108 0.000 0.975 84 G CA 0.051 45.218 45.100 0.111 0.000 0.642 84 G HN 0.720 nan 8.290 nan 0.000 0.536 85 A N -0.071 122.551 122.820 -0.329 0.000 2.386 85 A HA 0.632 4.952 4.320 -0.000 0.000 0.248 85 A C 0.688 178.024 177.584 -0.414 0.000 1.082 85 A CA 0.834 52.382 52.037 -0.816 0.000 0.789 85 A CB 0.560 19.095 19.000 -0.776 0.000 1.025 85 A HN 1.201 nan 8.150 nan 0.000 0.490 86 K N 2.219 122.395 120.400 -0.373 0.000 2.338 86 K HA 0.364 4.684 4.320 -0.000 0.000 0.290 86 K C -0.479 175.993 176.600 -0.213 0.000 1.069 86 K CA -0.168 55.995 56.287 -0.206 0.000 0.941 86 K CB -0.290 32.133 32.500 -0.128 0.000 1.023 86 K HN 0.568 nan 8.250 nan 0.000 0.477 87 V N 4.893 124.699 119.914 -0.179 0.000 2.488 87 V HA 0.273 4.393 4.120 -0.000 0.000 0.277 87 V C -0.226 175.790 176.094 -0.130 0.000 1.046 87 V CA -0.309 61.881 62.300 -0.184 0.000 0.986 87 V CB 0.794 32.517 31.823 -0.166 0.000 0.989 87 V HN 0.802 nan 8.190 nan 0.000 0.475 88 Y N 1.006 121.213 120.300 -0.156 0.000 2.326 88 Y HA 0.553 5.103 4.550 -0.000 0.000 0.329 88 Y C 0.522 176.356 175.900 -0.109 0.000 0.973 88 Y CA -1.316 56.734 58.100 -0.083 0.000 1.162 88 Y CB 1.505 39.950 38.460 -0.025 0.000 1.147 88 Y HN 0.838 nan 8.280 nan 0.000 0.456 89 N N 1.244 119.903 118.700 -0.067 0.000 2.425 89 N HA 0.405 5.145 4.740 -0.000 0.000 0.268 89 N C -0.299 175.157 175.510 -0.090 0.000 0.991 89 N CA -0.778 52.191 53.050 -0.136 0.000 0.931 89 N CB 1.559 39.981 38.487 -0.108 0.000 1.130 89 N HN 0.758 nan 8.380 nan 0.000 0.493 90 Q N 2.264 121.983 119.800 -0.136 0.000 2.560 90 Q HA 0.269 4.609 4.340 -0.000 0.000 0.238 90 Q C -1.406 174.546 176.000 -0.080 0.000 1.079 90 Q CA -0.487 55.327 55.803 0.018 0.000 0.866 90 Q CB -0.052 28.795 28.738 0.181 0.000 1.153 90 Q HN 0.749 nan 8.270 nan 0.000 0.530 91 Y N 1.166 121.496 120.300 0.051 0.000 2.319 91 Y HA 0.538 5.088 4.550 -0.000 0.000 0.328 91 Y C 0.368 176.222 175.900 -0.077 0.000 1.133 91 Y CA 0.087 58.190 58.100 0.004 0.000 1.265 91 Y CB 1.523 39.993 38.460 0.018 0.000 1.218 91 Y HN 0.609 nan 8.280 nan 0.000 0.508 92 A N 2.174 124.991 122.820 -0.005 0.000 2.589 92 A HA 0.494 4.814 4.320 -0.000 0.000 0.296 92 A C -1.804 175.705 177.584 -0.124 0.000 1.062 92 A CA -1.075 50.854 52.037 -0.180 0.000 0.686 92 A CB 1.059 19.627 19.000 -0.720 0.000 1.282 92 A HN 0.565 nan 8.150 nan 0.000 0.404 93 D N 2.066 122.415 120.400 -0.086 0.000 2.380 93 D HA 0.469 5.109 4.640 -0.000 0.000 0.230 93 D C -0.524 175.722 176.300 -0.090 0.000 1.154 93 D CA 0.525 54.481 54.000 -0.074 0.000 0.859 93 D CB 0.754 41.528 40.800 -0.043 0.000 1.045 93 D HN 0.404 nan 8.370 nan 0.000 0.495 94 L N 3.060 124.211 121.223 -0.120 0.000 2.296 94 L HA 0.414 4.754 4.340 -0.000 0.000 0.286 94 L C -0.117 176.679 176.870 -0.124 0.000 1.023 94 L CA -1.092 53.684 54.840 -0.108 0.000 0.812 94 L CB 1.314 43.299 42.059 -0.123 0.000 1.223 94 L HN 0.101 nan 8.230 nan 0.000 0.421 95 I N 3.119 123.634 120.570 -0.090 0.000 2.337 95 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 95 I C 0.847 176.901 176.117 -0.105 0.000 1.046 95 I CA 0.476 61.714 61.300 -0.103 0.000 1.324 95 I CB 1.271 39.229 38.000 -0.070 0.000 1.409 95 I HN 0.641 nan 8.210 nan 0.000 0.494 96 A N 5.956 128.686 122.820 -0.150 0.000 2.249 96 A HA 0.275 4.595 4.320 -0.000 0.000 0.281 96 A C 0.944 178.479 177.584 -0.082 0.000 1.127 96 A CA -0.141 51.836 52.037 -0.100 0.000 0.833 96 A CB -0.093 18.813 19.000 -0.157 0.000 1.140 96 A HN 0.801 nan 8.150 nan 0.000 0.502 97 Y N -0.397 119.875 120.300 -0.047 0.000 2.256 97 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 97 Y C 1.136 177.012 175.900 -0.040 0.000 1.155 97 Y CA 1.655 59.715 58.100 -0.068 0.000 1.203 97 Y CB -0.492 37.894 38.460 -0.124 0.000 0.980 97 Y HN 0.529 nan 8.280 nan 0.000 0.530 98 D N -0.994 118.857 120.400 -0.915 0.000 2.342 98 D HA 0.227 4.867 4.640 -0.000 0.000 0.221 98 D C 1.724 177.844 176.300 -0.301 0.000 1.101 98 D CA 0.310 53.936 54.000 -0.623 0.000 0.837 98 D CB 0.059 40.358 40.800 -0.835 0.000 0.938 98 D HN 0.581 nan 8.370 nan 0.000 0.508 99 G N -0.232 108.432 108.800 -0.227 0.000 2.176 99 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.232 99 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.232 99 G C 0.386 175.200 174.900 -0.142 0.000 0.986 99 G CA 0.152 45.165 45.100 -0.145 0.000 0.643 99 G HN 0.415 nan 8.290 nan 0.000 0.522 100 T N 1.564 116.013 114.554 -0.176 0.000 2.853 100 T HA 0.435 4.785 4.350 -0.000 0.000 0.298 100 T C 0.901 175.483 174.700 -0.195 0.000 0.978 100 T CA 0.272 62.271 62.100 -0.168 0.000 1.152 100 T CB 0.991 69.754 68.868 -0.175 0.000 0.914 100 T HN 0.313 nan 8.240 nan 0.000 0.539 101 I N 4.611 125.087 120.570 -0.156 0.000 2.308 101 I HA 0.170 4.340 4.170 -0.000 0.000 0.293 101 I C 0.204 176.209 176.117 -0.186 0.000 1.078 101 I CA -0.290 60.922 61.300 -0.147 0.000 1.292 101 I CB 0.198 38.139 38.000 -0.098 0.000 1.423 101 I HN 0.372 nan 8.210 nan 0.000 0.493 102 L N 7.524 128.601 121.223 -0.243 0.000 2.313 102 L HA 0.241 4.581 4.340 -0.000 0.000 0.282 102 L C 0.470 177.237 176.870 -0.172 0.000 1.092 102 L CA -0.694 53.975 54.840 -0.286 0.000 0.831 102 L CB 0.175 42.003 42.059 -0.384 0.000 1.159 102 L HN 0.411 nan 8.230 nan 0.000 0.442 103 K N 2.902 123.225 120.400 -0.129 0.000 2.083 103 K HA 0.157 4.477 4.320 -0.000 0.000 0.246 103 K C 0.069 176.691 176.600 0.036 0.000 1.160 103 K CA 0.023 56.295 56.287 -0.025 0.000 1.060 103 K CB 0.580 33.082 32.500 0.002 0.000 1.417 103 K HN 0.450 nan 8.250 nan 0.000 0.329 104 S N 1.810 117.519 115.700 0.015 0.000 2.601 104 S HA 0.379 4.849 4.470 -0.000 0.000 0.271 104 S C -0.085 174.588 174.600 0.122 0.000 1.305 104 S CA -0.604 57.622 58.200 0.043 0.000 1.022 104 S CB 0.739 63.897 63.200 -0.070 0.000 0.940 104 S HN 0.567 nan 8.310 nan 0.000 0.525 105 R N 3.264 123.872 120.500 0.181 0.000 2.713 105 R HA 0.242 4.582 4.340 -0.000 0.000 0.282 105 R C -1.445 174.975 176.300 0.201 0.000 1.472 105 R CA -0.548 55.565 56.100 0.021 0.000 1.060 105 R CB 0.139 30.418 30.300 -0.036 0.000 1.237 105 R HN 0.590 nan 8.270 nan 0.000 0.484 106 N N 4.246 123.015 118.700 0.114 0.000 2.520 106 N HA 0.263 5.003 4.740 -0.000 0.000 0.273 106 N C -0.359 175.153 175.510 0.004 0.000 1.155 106 N CA 0.179 53.347 53.050 0.196 0.000 0.967 106 N CB 1.116 39.759 38.487 0.260 0.000 1.092 106 N HN 0.495 nan 8.380 nan 0.000 0.457 107 I N 2.918 123.453 120.570 -0.058 0.000 2.389 107 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 107 I C -0.601 175.275 176.117 -0.401 0.000 0.999 107 I CA -0.752 60.411 61.300 -0.228 0.000 1.129 107 I CB 1.124 38.982 38.000 -0.237 0.000 1.288 107 I HN 0.191 nan 8.210 nan 0.000 0.444 108 I N 5.016 125.334 120.570 -0.419 0.000 2.498 108 I HA 0.598 4.768 4.170 -0.000 0.000 0.290 108 I C 0.334 176.158 176.117 -0.488 0.000 1.032 108 I CA -0.236 60.725 61.300 -0.565 0.000 1.073 108 I CB 2.076 39.644 38.000 -0.721 0.000 1.251 108 I HN 0.579 nan 8.210 nan 0.000 0.426 109 G N 4.125 112.624 108.800 -0.501 0.000 2.574 109 G HA2 0.759 4.719 3.960 -0.000 0.000 0.306 109 G HA3 0.759 4.719 3.960 -0.000 0.000 0.306 109 G C -1.047 173.637 174.900 -0.360 0.000 1.334 109 G CA -0.604 44.250 45.100 -0.409 0.000 0.954 109 G HN 0.791 nan 8.290 nan 0.000 0.500 110 A N 2.360 124.967 122.820 -0.356 0.000 2.317 110 A HA 0.822 5.142 4.320 -0.000 0.000 0.327 110 A C -1.371 175.972 177.584 -0.403 0.000 1.178 110 A CA -0.584 51.327 52.037 -0.211 0.000 0.817 110 A CB 0.900 19.874 19.000 -0.044 0.000 1.189 110 A HN 0.657 nan 8.150 nan 0.000 0.489 111 Y N 0.636 120.925 120.300 -0.018 0.000 2.429 111 Y HA 0.499 5.049 4.550 -0.000 0.000 0.342 111 Y C 0.979 176.874 175.900 -0.008 0.000 1.004 111 Y CA 0.119 58.208 58.100 -0.019 0.000 1.075 111 Y CB 1.696 40.135 38.460 -0.035 0.000 1.214 111 Y HN 1.138 nan 8.280 nan 0.000 0.455 112 K N 1.648 122.128 120.400 0.133 0.000 4.007 112 K HA -0.177 4.143 4.320 -0.000 0.000 0.279 112 K C -2.568 174.065 176.600 0.055 0.000 0.919 112 K CA 0.920 57.251 56.287 0.074 0.000 0.800 112 K CB -2.679 29.857 32.500 0.059 0.000 1.572 112 K HN 0.550 nan 8.250 nan 0.000 0.443 113 P HA -0.062 nan 4.420 nan 0.000 0.225 113 P C 1.579 178.902 177.300 0.039 0.000 1.148 113 P CA 1.394 64.523 63.100 0.048 0.000 0.779 113 P CB 0.249 31.970 31.700 0.034 0.000 0.780 114 E N 0.186 120.402 120.200 0.027 0.000 2.110 114 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 114 E C 1.355 177.963 176.600 0.013 0.000 0.988 114 E CA 0.950 57.360 56.400 0.018 0.000 0.804 114 E CB -1.221 28.488 29.700 0.014 0.000 0.745 114 E HN 0.262 nan 8.360 nan 0.000 0.458 115 S N 0.009 115.718 115.700 0.015 0.000 2.488 115 S HA 0.414 4.884 4.470 -0.000 0.000 0.278 115 S C 1.460 176.056 174.600 -0.007 0.000 1.259 115 S CA 0.617 58.818 58.200 0.003 0.000 1.061 115 S CB 1.046 64.247 63.200 0.002 0.000 0.910 115 S HN 0.620 nan 8.310 nan 0.000 0.491 116 K N 4.820 125.208 120.400 -0.019 0.000 2.217 116 K HA 0.084 4.404 4.320 -0.000 0.000 0.202 116 K C 0.742 177.310 176.600 -0.052 0.000 1.051 116 K CA 1.089 57.353 56.287 -0.039 0.000 0.952 116 K CB -0.524 31.954 32.500 -0.036 0.000 0.736 116 K HN 0.752 nan 8.250 nan 0.000 0.453 117 K N 1.535 121.913 120.400 -0.037 0.000 2.338 117 K HA 0.249 4.569 4.320 -0.000 0.000 0.290 117 K C -0.534 176.036 176.600 -0.050 0.000 1.069 117 K CA -0.041 56.221 56.287 -0.041 0.000 0.941 117 K CB 0.567 33.050 32.500 -0.027 0.000 1.023 117 K HN 0.346 nan 8.250 nan 0.000 0.477 118 R N 2.400 122.856 120.500 -0.074 0.000 2.774 118 R HA 0.512 4.852 4.340 -0.000 0.000 0.272 118 R C -0.817 175.405 176.300 -0.130 0.000 1.000 118 R CA -1.095 54.962 56.100 -0.072 0.000 0.906 118 R CB 1.384 31.665 30.300 -0.031 0.000 1.227 118 R HN 0.290 nan 8.270 nan 0.000 0.468 119 I N 2.511 122.997 120.570 -0.141 0.000 2.433 119 I HA 0.288 4.458 4.170 -0.000 0.000 0.292 119 I C -0.541 175.527 176.117 -0.082 0.000 1.001 119 I CA -0.984 60.162 61.300 -0.256 0.000 1.119 119 I CB 1.540 39.325 38.000 -0.360 0.000 1.289 119 I HN 0.440 nan 8.210 nan 0.000 0.438 120 L N 7.652 128.859 121.223 -0.027 0.000 2.292 120 L HA 0.538 4.878 4.340 -0.000 0.000 0.284 120 L C -1.011 175.876 176.870 0.028 0.000 1.065 120 L CA 0.072 54.959 54.840 0.078 0.000 0.806 120 L CB 0.759 42.945 42.059 0.212 0.000 1.175 120 L HN 0.411 nan 8.230 nan 0.000 0.431 121 L N 5.860 127.072 121.223 -0.018 0.000 2.356 121 L HA 0.668 5.008 4.340 -0.000 0.000 0.277 121 L C -0.727 176.089 176.870 -0.089 0.000 0.996 121 L CA -0.674 54.160 54.840 -0.011 0.000 0.822 121 L CB 1.664 43.721 42.059 -0.003 0.000 1.256 121 L HN 0.878 nan 8.230 nan 0.000 0.413 122 C N 1.398 120.680 119.300 -0.029 0.000 3.291 122 C HA 1.050 5.510 4.460 -0.000 0.000 0.316 122 C C -0.461 174.577 174.990 0.080 0.000 1.391 122 C CA -0.709 58.247 59.018 -0.102 0.000 1.394 122 C CB 1.335 28.934 27.740 -0.236 0.000 1.744 122 C HN 1.074 nan 8.230 nan 0.000 0.461 123 A N 0.263 123.153 122.820 0.118 0.000 2.597 123 A HA 0.796 5.116 4.320 -0.000 0.000 0.292 123 A C -1.136 176.643 177.584 0.326 0.000 1.057 123 A CA -0.385 51.787 52.037 0.224 0.000 0.674 123 A CB 0.540 19.638 19.000 0.163 0.000 1.278 123 A HN 2.067 nan 8.150 nan 0.000 0.416 124 H N -0.368 118.884 119.070 0.303 0.000 2.472 124 H HA 0.633 5.189 4.556 -0.000 0.000 0.335 124 H C 0.452 175.932 175.328 0.253 0.000 1.136 124 H CA -0.244 55.992 56.048 0.314 0.000 1.264 124 H CB 0.934 30.854 29.762 0.264 0.000 1.486 124 H HN 0.937 nan 8.280 nan 0.000 0.517 125 W N 3.499 124.855 121.300 0.093 0.000 2.975 125 W HA 0.167 4.827 4.660 -0.000 0.000 0.316 125 W C -1.050 175.505 176.519 0.060 0.000 1.131 125 W CA -0.103 57.203 57.345 -0.065 0.000 1.624 125 W CB 0.000 29.362 29.460 -0.164 0.000 1.038 125 W HN 0.628 nan 8.180 nan 0.000 0.571 126 D N 2.675 122.980 120.400 -0.160 0.000 2.377 126 D HA 0.243 4.883 4.640 -0.000 0.000 0.245 126 D C -0.402 175.994 176.300 0.159 0.000 1.196 126 D CA -0.128 53.801 54.000 -0.118 0.000 0.962 126 D CB 1.493 42.195 40.800 -0.163 0.000 1.127 126 D HN -0.220 nan 8.370 nan 0.000 0.471 127 S N -0.850 114.937 115.700 0.145 0.000 2.607 127 S HA 0.422 4.892 4.470 -0.000 0.000 0.303 127 S C 0.024 174.712 174.600 0.146 0.000 1.086 127 S CA -0.948 57.348 58.200 0.161 0.000 0.995 127 S CB 1.980 65.259 63.200 0.132 0.000 1.084 127 S HN 0.471 nan 8.310 nan 0.000 0.507 128 R N 1.223 121.802 120.500 0.133 0.000 2.490 128 R HA 0.340 4.680 4.340 -0.000 0.000 0.280 128 R C -2.282 174.049 176.300 0.052 0.000 1.077 128 R CA -1.323 54.839 56.100 0.104 0.000 1.065 128 R CB -0.022 30.345 30.300 0.111 0.000 1.003 128 R HN 0.358 nan 8.270 nan 0.000 0.470 151 A N 1.539 124.322 122.820 -0.062 0.000 1.917 151 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 151 A C 2.726 180.292 177.584 -0.030 0.000 1.182 151 A CA 3.695 55.714 52.037 -0.029 0.000 0.633 151 A CB -0.975 18.024 19.000 -0.002 0.000 0.819 151 A HN 1.411 nan 8.150 nan 0.000 0.448 152 S N -0.545 115.142 115.700 -0.021 0.000 2.356 152 S HA 0.014 4.484 4.470 -0.000 0.000 0.223 152 S C 2.087 176.698 174.600 0.018 0.000 1.032 152 S CA 1.483 59.688 58.200 0.007 0.000 1.005 152 S CB -1.293 61.920 63.200 0.022 0.000 0.867 152 S HN 0.737 nan 8.310 nan 0.000 0.449 153 G N 1.330 110.127 108.800 -0.006 0.000 2.418 153 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.217 153 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.217 153 G C 1.476 176.397 174.900 0.035 0.000 1.158 153 G CA 0.983 46.091 45.100 0.014 0.000 0.771 153 G HN 0.475 nan 8.290 nan 0.000 0.545 154 V N 1.607 121.489 119.914 -0.054 0.000 2.295 154 V HA -0.083 4.037 4.120 -0.000 0.000 0.246 154 V C 3.158 179.224 176.094 -0.048 0.000 1.049 154 V CA 2.050 64.227 62.300 -0.205 0.000 1.024 154 V CB -1.093 30.428 31.823 -0.504 0.000 0.648 154 V HN 0.438 nan 8.190 nan 0.000 0.447 155 G N -0.265 108.559 108.800 0.040 0.000 2.440 155 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 155 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 155 G C 1.680 176.756 174.900 0.294 0.000 1.154 155 G CA 1.269 46.483 45.100 0.191 0.000 0.767 155 G HN 0.383 nan 8.290 nan 0.000 0.552 156 V N 0.903 120.972 119.914 0.259 0.000 2.343 156 V HA -0.113 4.007 4.120 -0.000 0.000 0.247 156 V C 2.904 179.217 176.094 0.364 0.000 1.051 156 V CA 1.417 63.943 62.300 0.376 0.000 1.036 156 V CB -0.371 31.551 31.823 0.165 0.000 0.654 156 V HN 0.348 nan 8.190 nan 0.000 0.451 157 L N -0.928 120.451 121.223 0.261 0.000 2.141 157 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 157 L C 2.377 179.406 176.870 0.264 0.000 1.094 157 L CA 1.281 56.278 54.840 0.263 0.000 0.763 157 L CB -0.472 41.782 42.059 0.326 0.000 0.908 157 L HN 0.316 nan 8.230 nan 0.000 0.437 158 L N -0.278 121.099 121.223 0.256 0.000 2.046 158 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 158 L C 2.647 179.582 176.870 0.109 0.000 1.077 158 L CA 1.159 56.090 54.840 0.151 0.000 0.747 158 L CB -0.386 41.577 42.059 -0.160 0.000 0.896 158 L HN 0.246 nan 8.230 nan 0.000 0.432 159 E N 0.924 121.265 120.200 0.234 0.000 2.110 159 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 159 E C 2.027 178.631 176.600 0.007 0.000 0.988 159 E CA 1.371 57.829 56.400 0.097 0.000 0.804 159 E CB -0.232 29.355 29.700 -0.187 0.000 0.745 159 E HN 0.432 nan 8.360 nan 0.000 0.458 160 I N 0.421 121.101 120.570 0.183 0.000 2.286 160 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 160 I C 2.373 178.479 176.117 -0.018 0.000 1.115 160 I CA 0.973 62.361 61.300 0.145 0.000 1.392 160 I CB -0.445 37.666 38.000 0.186 0.000 1.065 160 I HN 0.215 nan 8.210 nan 0.000 0.418 161 A N 0.861 123.674 122.820 -0.012 0.000 1.883 161 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 161 A C 2.449 179.907 177.584 -0.210 0.000 1.186 161 A CA 1.973 53.983 52.037 -0.045 0.000 0.624 161 A CB -0.711 18.435 19.000 0.244 0.000 0.822 161 A HN 0.355 nan 8.150 nan 0.000 0.444 162 R N -0.946 119.265 120.500 -0.482 0.000 2.091 162 R HA -0.171 4.168 4.340 -0.000 0.000 0.238 162 R C 2.247 178.333 176.300 -0.357 0.000 1.136 162 R CA 1.679 57.295 56.100 -0.807 0.000 0.959 162 R CB -0.205 29.431 30.300 -1.107 0.000 0.856 162 R HN 0.545 nan 8.270 nan 0.000 0.437 163 Q N 0.245 119.908 119.800 -0.228 0.000 2.123 163 Q HA -0.105 4.235 4.340 -0.000 0.000 0.199 163 Q C 2.219 178.179 176.000 -0.066 0.000 0.966 163 Q CA 1.148 56.883 55.803 -0.113 0.000 0.845 163 Q CB -0.063 28.649 28.738 -0.043 0.000 0.907 163 Q HN 0.471 nan 8.270 nan 0.000 0.439 164 I N 0.818 121.296 120.570 -0.153 0.000 2.226 164 I HA -0.316 3.853 4.170 -0.000 0.000 0.245 164 I C 2.713 178.706 176.117 -0.206 0.000 1.100 164 I CA 1.192 62.331 61.300 -0.267 0.000 1.374 164 I CB -0.272 37.281 38.000 -0.744 0.000 1.057 164 I HN 0.285 nan 8.210 nan 0.000 0.413 165 Q N 0.973 120.676 119.800 -0.161 0.000 2.061 165 Q HA -0.250 4.090 4.340 -0.000 0.000 0.204 165 Q C 2.466 178.465 176.000 -0.002 0.000 0.984 165 Q CA 2.414 58.218 55.803 0.002 0.000 0.846 165 Q CB 0.109 28.881 28.738 0.057 0.000 0.902 165 Q HN 0.285 nan 8.270 nan 0.000 0.421 166 K N 0.159 120.539 120.400 -0.034 0.000 2.025 166 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 166 K C 0.698 177.304 176.600 0.010 0.000 1.049 166 K CA 1.442 57.720 56.287 -0.015 0.000 0.933 166 K CB -0.105 32.371 32.500 -0.039 0.000 0.714 166 K HN 0.441 nan 8.250 nan 0.000 0.438 167 E N 0.294 120.513 120.200 0.031 0.000 2.317 167 E HA 0.135 4.485 4.350 -0.000 0.000 0.270 167 E C -1.373 175.305 176.600 0.131 0.000 0.899 167 E CA -0.185 56.264 56.400 0.082 0.000 0.814 167 E CB 1.140 30.893 29.700 0.089 0.000 1.296 167 E HN 0.231 nan 8.360 nan 0.000 0.404 168 Q N 4.625 124.454 119.800 0.048 0.000 2.288 168 Q HA 0.280 4.620 4.340 -0.000 0.000 0.254 168 Q C -1.923 174.010 176.000 -0.111 0.000 0.932 168 Q CA -1.611 54.162 55.803 -0.050 0.000 0.902 168 Q CB 1.113 29.831 28.738 -0.032 0.000 1.203 168 Q HN 0.447 nan 8.270 nan 0.000 0.415 169 P HA 0.059 nan 4.420 nan 0.000 0.277 169 P C -0.210 176.961 177.300 -0.214 0.000 1.276 169 P CA -0.036 62.760 63.100 -0.506 0.000 0.788 169 P CB 0.631 31.737 31.700 -0.989 0.000 1.114 170 A N -0.007 122.726 122.820 -0.144 0.000 1.855 170 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 170 A C 1.227 178.771 177.584 -0.068 0.000 1.191 170 A CA 1.285 53.281 52.037 -0.068 0.000 0.613 170 A CB -1.161 17.818 19.000 -0.034 0.000 0.829 170 A HN 0.424 nan 8.150 nan 0.000 0.442 171 L N -0.644 120.526 121.223 -0.088 0.000 2.453 171 L HA 0.472 4.812 4.340 -0.000 0.000 0.261 171 L C 1.181 178.011 176.870 -0.068 0.000 1.179 171 L CA 0.557 55.355 54.840 -0.070 0.000 0.813 171 L CB 0.223 42.234 42.059 -0.079 0.000 1.110 171 L HN 0.254 nan 8.230 nan 0.000 0.466 172 G N 2.025 110.808 108.800 -0.029 0.000 2.442 172 G HA2 0.468 4.428 3.960 -0.000 0.000 0.249 172 G HA3 0.468 4.428 3.960 -0.000 0.000 0.249 172 G C -0.560 174.348 174.900 0.014 0.000 1.263 172 G CA -0.343 44.767 45.100 0.015 0.000 0.846 172 G HN 0.298 nan 8.290 nan 0.000 0.555 173 I N 1.489 122.098 120.570 0.065 0.000 2.474 173 I HA 0.352 4.522 4.170 -0.000 0.000 0.294 173 I C -0.783 175.421 176.117 0.146 0.000 1.005 173 I CA -0.974 60.362 61.300 0.060 0.000 1.113 173 I CB 1.954 39.946 38.000 -0.013 0.000 1.289 173 I HN 0.352 nan 8.210 nan 0.000 0.436 174 D N 6.752 127.208 120.400 0.094 0.000 2.391 174 D HA 0.482 5.122 4.640 -0.000 0.000 0.245 174 D C -0.227 176.020 176.300 -0.088 0.000 1.069 174 D CA -0.155 53.865 54.000 0.034 0.000 0.831 174 D CB 2.782 43.655 40.800 0.122 0.000 1.204 174 D HN 0.285 nan 8.370 nan 0.000 0.503 175 I N 2.153 122.605 120.570 -0.197 0.000 2.330 175 I HA 0.220 4.390 4.170 -0.000 0.000 0.289 175 I C -0.391 175.321 176.117 -0.674 0.000 1.001 175 I CA -0.762 60.320 61.300 -0.364 0.000 1.193 175 I CB 1.597 39.415 38.000 -0.304 0.000 1.345 175 I HN -0.078 nan 8.210 nan 0.000 0.461 176 V N 7.115 126.586 119.914 -0.738 0.000 2.444 176 V HA 0.382 4.502 4.120 -0.000 0.000 0.294 176 V C -0.620 174.969 176.094 -0.842 0.000 1.022 176 V CA -0.578 61.164 62.300 -0.929 0.000 0.850 176 V CB 1.482 32.606 31.823 -1.165 0.000 0.992 176 V HN 0.326 nan 8.190 nan 0.000 0.426 177 F N 4.725 124.392 119.950 -0.471 0.000 2.361 177 F HA 0.607 5.134 4.527 -0.000 0.000 0.364 177 F C -0.068 175.715 175.800 -0.028 0.000 1.120 177 F CA -1.449 56.420 58.000 -0.218 0.000 1.102 177 F CB 0.488 39.407 39.000 -0.135 0.000 1.183 177 F HN 0.267 nan 8.300 nan 0.000 0.476 178 F N 1.952 122.127 119.950 0.375 0.000 2.412 178 F HA 0.267 4.794 4.527 -0.000 0.000 0.348 178 F C 0.758 176.726 175.800 0.279 0.000 1.102 178 F CA -0.608 57.561 58.000 0.282 0.000 1.196 178 F CB 0.424 39.548 39.000 0.207 0.000 1.144 178 F HN 0.368 nan 8.300 nan 0.000 0.541 179 D N -0.007 120.608 120.400 0.358 0.000 2.437 179 D HA 0.326 4.966 4.640 -0.000 0.000 0.259 179 D C -0.087 176.228 176.300 0.025 0.000 1.118 179 D CA -0.283 53.706 54.000 -0.020 0.000 1.017 179 D CB 1.373 42.210 40.800 0.061 0.000 1.120 179 D HN 0.477 nan 8.370 nan 0.000 0.541 180 S N 0.146 115.805 115.700 -0.068 0.000 3.614 180 S HA -0.174 4.296 4.470 -0.000 0.000 0.360 180 S C 0.916 175.533 174.600 0.029 0.000 1.023 180 S CA 0.776 58.951 58.200 -0.040 0.000 1.114 180 S CB -0.947 62.206 63.200 -0.079 0.000 0.907 180 S HN 0.616 nan 8.310 nan 0.000 0.470 181 E N 0.790 121.008 120.200 0.030 0.000 2.216 181 E HA -0.006 4.344 4.350 -0.000 0.000 0.192 181 E C 0.632 177.314 176.600 0.137 0.000 0.973 181 E CA 0.525 56.929 56.400 0.006 0.000 0.851 181 E CB 0.203 29.782 29.700 -0.201 0.000 0.804 181 E HN 0.482 nan 8.360 nan 0.000 0.477 182 D N -0.245 120.252 120.400 0.162 0.000 2.772 182 D HA 0.097 4.737 4.640 -0.000 0.000 0.272 182 D C -1.118 175.414 176.300 0.385 0.000 1.314 182 D CA -0.261 53.954 54.000 0.358 0.000 0.835 182 D CB -0.220 40.665 40.800 0.142 0.000 1.080 182 D HN 0.036 nan 8.370 nan 0.000 0.482 196 D N 1.735 122.228 120.400 0.156 0.000 2.417 196 D HA -0.094 4.546 4.640 -0.000 0.000 0.225 196 D C 1.149 177.462 176.300 0.021 0.000 0.983 196 D CA 1.761 55.835 54.000 0.123 0.000 0.949 196 D CB -0.021 40.832 40.800 0.087 0.000 0.879 196 D HN 0.677 nan 8.370 nan 0.000 0.520 197 T N -4.109 110.422 114.554 -0.038 0.000 3.081 197 T HA 0.031 4.381 4.350 -0.000 0.000 0.250 197 T C 0.712 175.319 174.700 -0.155 0.000 1.100 197 T CA -0.404 61.624 62.100 -0.120 0.000 1.038 197 T CB -0.100 68.658 68.868 -0.184 0.000 0.962 197 T HN 0.034 nan 8.240 nan 0.000 0.516 198 W N 0.024 121.327 121.300 0.004 0.000 2.213 198 W HA 0.476 5.136 4.660 -0.000 0.000 0.356 198 W C 0.729 177.214 176.519 -0.057 0.000 1.273 198 W CA -1.144 56.198 57.345 -0.005 0.000 1.391 198 W CB 0.218 29.687 29.460 0.015 0.000 1.187 198 W HN 0.064 nan 8.180 nan 0.000 0.649 199 C N 1.748 121.176 119.300 0.215 0.000 4.167 199 C HA -0.249 4.211 4.460 -0.000 0.000 0.302 199 C C 1.726 176.643 174.990 -0.121 0.000 1.384 199 C CA -0.337 58.697 59.018 0.027 0.000 2.041 199 C CB -2.901 24.892 27.740 0.088 0.000 1.303 199 C HN 0.662 nan 8.230 nan 0.000 0.718 200 L N 0.431 121.624 121.223 -0.050 0.000 2.156 200 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 200 L C 2.566 179.436 176.870 -0.001 0.000 1.095 200 L CA 1.932 56.736 54.840 -0.061 0.000 0.770 200 L CB -0.489 41.542 42.059 -0.045 0.000 0.914 200 L HN 0.690 nan 8.230 nan 0.000 0.439 201 G N -0.065 108.756 108.800 0.035 0.000 2.402 201 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 201 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 201 G C 1.822 176.825 174.900 0.171 0.000 1.162 201 G CA 0.950 46.142 45.100 0.153 0.000 0.777 201 G HN 0.483 nan 8.290 nan 0.000 0.539 202 S N 0.030 115.620 115.700 -0.184 0.000 2.387 202 S HA -0.077 4.393 4.470 -0.000 0.000 0.226 202 S C 2.175 176.742 174.600 -0.055 0.000 1.026 202 S CA 1.339 59.230 58.200 -0.515 0.000 0.972 202 S CB -0.366 62.160 63.200 -1.123 0.000 0.814 202 S HN 0.475 nan 8.310 nan 0.000 0.477 203 Q N -0.190 119.512 119.800 -0.164 0.000 2.061 203 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 203 Q C 1.978 177.984 176.000 0.010 0.000 0.984 203 Q CA 1.978 57.667 55.803 -0.191 0.000 0.846 203 Q CB -0.397 28.103 28.738 -0.396 0.000 0.902 203 Q HN 0.776 nan 8.270 nan 0.000 0.421 204 Y N -0.499 119.794 120.300 -0.012 0.000 2.114 204 Y HA -0.302 4.248 4.550 -0.000 0.000 0.284 204 Y C 2.026 177.998 175.900 0.119 0.000 1.143 204 Y CA 1.966 60.097 58.100 0.051 0.000 1.135 204 Y CB -0.446 38.062 38.460 0.080 0.000 0.980 204 Y HN 0.264 nan 8.280 nan 0.000 0.499 205 W N 0.761 122.189 121.300 0.214 0.000 2.354 205 W HA -0.229 4.431 4.660 -0.000 0.000 0.315 205 W C 2.452 179.026 176.519 0.092 0.000 1.206 205 W CA 2.909 60.378 57.345 0.207 0.000 1.290 205 W CB -0.789 28.924 29.460 0.422 0.000 1.152 205 W HN 0.135 nan 8.180 nan 0.000 0.489 206 A N 0.897 123.813 122.820 0.160 0.000 1.877 206 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 206 A C 2.121 179.574 177.584 -0.219 0.000 1.186 206 A CA 3.301 55.289 52.037 -0.081 0.000 0.620 206 A CB -1.589 17.544 19.000 0.221 0.000 0.822 206 A HN 0.362 nan 8.150 nan 0.000 0.443 207 R N -0.124 120.287 120.500 -0.147 0.000 2.096 207 R HA -0.089 4.251 4.340 -0.000 0.000 0.240 207 R C 1.541 177.688 176.300 -0.255 0.000 1.139 207 R CA 2.250 58.246 56.100 -0.172 0.000 0.952 207 R CB -1.998 28.202 30.300 -0.168 0.000 0.854 207 R HN 1.066 nan 8.270 nan 0.000 0.436 208 T N -2.172 112.161 114.554 -0.370 0.000 3.133 208 T HA 0.520 4.870 4.350 -0.000 0.000 0.368 208 T C -3.069 171.370 174.700 -0.436 0.000 1.190 208 T CA -2.071 59.810 62.100 -0.366 0.000 1.282 208 T CB 1.983 70.632 68.868 -0.365 0.000 1.042 208 T HN 0.170 nan 8.240 nan 0.000 0.536 209 P HA 0.075 nan 4.420 nan 0.000 0.272 209 P C 1.324 178.454 177.300 -0.283 0.000 1.248 209 P CA -0.376 62.234 63.100 -0.817 0.000 0.799 209 P CB 0.424 31.640 31.700 -0.808 0.000 0.997 210 H N -0.787 118.240 119.070 -0.072 0.000 2.491 210 H HA 0.014 4.570 4.556 -0.000 0.000 0.290 210 H C 0.391 175.740 175.328 0.035 0.000 1.050 210 H CA 0.703 56.794 56.048 0.072 0.000 1.309 210 H CB -0.759 29.093 29.762 0.151 0.000 1.392 210 H HN 0.168 nan 8.280 nan 0.000 0.554 211 V N -1.688 117.932 119.914 -0.489 0.000 2.823 211 V HA 0.368 4.488 4.120 -0.000 0.000 0.312 211 V C -0.328 175.679 176.094 -0.145 0.000 1.072 211 V CA -1.230 60.923 62.300 -0.245 0.000 0.937 211 V CB 2.201 33.891 31.823 -0.222 0.000 1.013 211 V HN 0.120 nan 8.190 nan 0.000 0.430 212 Q N 1.724 121.477 119.800 -0.079 0.000 2.352 212 Q HA 0.437 4.777 4.340 -0.000 0.000 0.260 212 Q C 1.328 177.301 176.000 -0.044 0.000 0.976 212 Q CA 0.749 56.514 55.803 -0.065 0.000 0.881 212 Q CB 0.414 29.123 28.738 -0.048 0.000 1.235 212 Q HN 2.566 nan 8.270 nan 0.000 0.419 213 N N -0.544 118.128 118.700 -0.046 0.000 2.800 213 N HA -0.253 4.487 4.740 -0.000 0.000 0.250 213 N C -0.152 175.340 175.510 -0.030 0.000 1.078 213 N CA 1.033 54.060 53.050 -0.039 0.000 0.804 213 N CB -2.596 35.867 38.487 -0.039 0.000 1.135 213 N HN 0.761 nan 8.380 nan 0.000 0.565 214 Y N 1.260 121.480 120.300 -0.133 0.000 2.810 214 Y HA 0.372 4.922 4.550 -0.000 0.000 0.332 214 Y C 0.513 176.392 175.900 -0.035 0.000 1.243 214 Y CA 1.402 59.441 58.100 -0.102 0.000 1.537 214 Y CB 0.257 38.622 38.460 -0.158 0.000 1.265 214 Y HN 0.789 nan 8.280 nan 0.000 0.572 215 N N 3.344 121.572 118.700 -0.786 0.000 2.329 215 N HA 0.782 5.522 4.740 -0.000 0.000 0.282 215 N C -2.079 173.030 175.510 -0.668 0.000 1.198 215 N CA -0.165 52.573 53.050 -0.520 0.000 0.790 215 N CB 1.903 40.255 38.487 -0.224 0.000 1.579 215 N HN 0.786 nan 8.380 nan 0.000 0.475 216 A N 1.390 124.039 122.820 -0.285 0.000 2.539 216 A HA 0.486 4.806 4.320 -0.000 0.000 0.296 216 A C 0.729 178.287 177.584 -0.044 0.000 1.073 216 A CA -0.622 51.327 52.037 -0.146 0.000 0.700 216 A CB 1.516 20.520 19.000 0.008 0.000 1.296 216 A HN 0.823 nan 8.150 nan 0.000 0.405 217 R N -0.234 120.229 120.500 -0.063 0.000 2.083 217 R HA -0.079 4.261 4.340 -0.000 0.000 0.237 217 R C 0.174 176.579 176.300 0.175 0.000 1.137 217 R CA 2.663 58.781 56.100 0.030 0.000 0.951 217 R CB -0.241 30.066 30.300 0.010 0.000 0.851 217 R HN 0.958 nan 8.270 nan 0.000 0.434 218 Y N -4.521 115.827 120.300 0.081 0.000 2.750 218 Y HA 0.629 5.179 4.550 -0.000 0.000 0.335 218 Y C -0.750 175.237 175.900 0.145 0.000 1.252 218 Y CA -1.077 57.090 58.100 0.112 0.000 1.064 218 Y CB 0.571 39.087 38.460 0.093 0.000 1.321 218 Y HN -0.047 nan 8.280 nan 0.000 0.451 219 G N 0.782 109.809 108.800 0.379 0.000 2.519 219 G HA2 0.700 4.660 3.960 -0.000 0.000 0.307 219 G HA3 0.700 4.660 3.960 -0.000 0.000 0.307 219 G C -1.912 173.204 174.900 0.360 0.000 1.266 219 G CA -1.143 44.130 45.100 0.288 0.000 0.970 219 G HN 0.709 nan 8.290 nan 0.000 0.481 220 I N 1.312 122.038 120.570 0.259 0.000 2.418 220 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 220 I C -0.966 175.259 176.117 0.181 0.000 1.008 220 I CA -0.748 60.697 61.300 0.243 0.000 1.104 220 I CB 2.015 40.148 38.000 0.222 0.000 1.264 220 I HN 0.250 nan 8.210 nan 0.000 0.438 221 L N 8.058 129.390 121.223 0.182 0.000 2.295 221 L HA 0.557 4.897 4.340 -0.000 0.000 0.285 221 L C -1.041 175.892 176.870 0.106 0.000 1.035 221 L CA -0.107 54.831 54.840 0.164 0.000 0.806 221 L CB 1.134 43.310 42.059 0.194 0.000 1.214 221 L HN 0.439 nan 8.230 nan 0.000 0.426 222 L N 5.139 126.417 121.223 0.092 0.000 2.280 222 L HA 0.552 4.892 4.340 -0.000 0.000 0.287 222 L C -0.708 176.202 176.870 0.066 0.000 1.023 222 L CA -0.458 54.402 54.840 0.033 0.000 0.819 222 L CB 1.401 43.465 42.059 0.007 0.000 1.212 222 L HN 0.633 nan 8.230 nan 0.000 0.420 226 G N 0.177 109.051 108.800 0.123 0.000 3.079 226 G HA2 0.480 4.440 3.960 -0.000 0.000 0.233 226 G HA3 0.480 4.440 3.960 -0.000 0.000 0.233 226 G C 0.709 175.666 174.900 0.094 0.000 1.062 226 G CA 0.393 45.548 45.100 0.091 0.000 0.809 226 G HN 1.080 nan 8.290 nan 0.000 0.535 227 G N 0.426 109.284 108.800 0.095 0.000 2.441 227 G HA2 0.361 4.321 3.960 -0.000 0.000 0.243 227 G HA3 0.361 4.321 3.960 -0.000 0.000 0.243 227 G C -0.004 174.940 174.900 0.073 0.000 1.281 227 G CA -0.459 44.681 45.100 0.067 0.000 0.854 227 G HN 0.285 nan 8.290 nan 0.000 0.560 228 K N 2.003 122.443 120.400 0.068 0.000 2.472 228 K HA -0.001 4.319 4.320 -0.000 0.000 0.280 228 K C -0.076 176.555 176.600 0.052 0.000 1.028 228 K CA 0.175 56.508 56.287 0.078 0.000 1.045 228 K CB 0.170 32.703 32.500 0.056 0.000 0.902 228 K HN 0.606 nan 8.250 nan 0.000 0.478 229 D N 0.933 121.386 120.400 0.089 0.000 2.772 229 D HA -0.211 4.428 4.640 -0.000 0.000 0.233 229 D C -0.336 175.909 176.300 -0.093 0.000 1.143 229 D CA 1.175 55.154 54.000 -0.036 0.000 0.700 229 D CB -1.356 39.395 40.800 -0.082 0.000 1.076 229 D HN 0.685 nan 8.370 nan 0.000 0.430 230 A N 0.532 123.324 122.820 -0.046 0.000 2.466 230 A HA 0.466 4.785 4.320 -0.000 0.000 0.238 230 A C 1.039 178.311 177.584 -0.521 0.000 1.074 230 A CA 0.795 52.657 52.037 -0.292 0.000 0.774 230 A CB 0.483 19.256 19.000 -0.378 0.000 1.015 230 A HN 0.359 nan 8.150 nan 0.000 0.498 231 T N -0.562 113.644 114.554 -0.580 0.000 2.890 231 T HA 0.595 4.945 4.350 -0.000 0.000 0.295 231 T C -0.929 173.566 174.700 -0.342 0.000 0.993 231 T CA -0.381 61.466 62.100 -0.422 0.000 0.979 231 T CB 0.288 69.165 68.868 0.015 0.000 0.967 231 T HN 0.294 nan 8.240 nan 0.000 0.441 232 F N 3.173 123.114 119.950 -0.014 0.000 2.350 232 F HA 0.515 5.042 4.527 -0.000 0.000 0.365 232 F C 0.086 176.127 175.800 0.403 0.000 1.122 232 F CA -1.470 56.584 58.000 0.090 0.000 1.139 232 F CB 0.089 38.846 39.000 -0.406 0.000 1.220 232 F HN 0.533 nan 8.300 nan 0.000 0.499 233 Y N 0.959 121.534 120.300 0.459 0.000 2.392 233 Y HA 0.324 4.874 4.550 -0.000 0.000 0.323 233 Y C -0.091 175.968 175.900 0.266 0.000 1.291 233 Y CA -0.984 57.301 58.100 0.309 0.000 1.345 233 Y CB 0.498 39.004 38.460 0.076 0.000 1.320 233 Y HN 0.296 nan 8.280 nan 0.000 0.518 234 Y N 1.404 121.745 120.300 0.068 0.000 2.650 234 Y HA 0.014 4.564 4.550 -0.000 0.000 0.342 234 Y C 0.780 176.632 175.900 -0.080 0.000 1.110 234 Y CA -0.567 57.380 58.100 -0.256 0.000 1.438 234 Y CB -0.506 37.772 38.460 -0.303 0.000 1.181 234 Y HN 0.362 nan 8.280 nan 0.000 0.526 235 E N 2.412 122.679 120.200 0.111 0.000 2.360 235 E HA 0.081 4.431 4.350 -0.000 0.000 0.269 235 E C 1.184 177.833 176.600 0.081 0.000 1.022 235 E CA 0.394 56.851 56.400 0.096 0.000 0.887 235 E CB 1.331 31.112 29.700 0.135 0.000 0.990 235 E HN 0.872 nan 8.360 nan 0.000 0.426 236 G N 4.473 113.313 108.800 0.067 0.000 2.529 236 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.219 236 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.219 236 G C 1.288 176.237 174.900 0.081 0.000 1.177 236 G CA 1.137 46.270 45.100 0.055 0.000 0.773 236 G HN 0.740 nan 8.290 nan 0.000 0.573 237 Y N 1.830 122.164 120.300 0.057 0.000 2.145 237 Y HA -0.126 4.424 4.550 -0.000 0.000 0.286 237 Y C 3.237 179.169 175.900 0.053 0.000 1.145 237 Y CA 1.915 60.032 58.100 0.029 0.000 1.148 237 Y CB -0.187 38.252 38.460 -0.035 0.000 0.981 237 Y HN 0.241 nan 8.280 nan 0.000 0.507 238 S N 0.250 116.120 115.700 0.284 0.000 2.374 238 S HA -0.268 4.202 4.470 -0.000 0.000 0.227 238 S C 2.116 176.673 174.600 -0.072 0.000 1.037 238 S CA 1.183 59.474 58.200 0.152 0.000 1.024 238 S CB -0.778 62.514 63.200 0.154 0.000 0.861 238 S HN 0.610 nan 8.310 nan 0.000 0.456 239 A N 1.694 124.447 122.820 -0.112 0.000 2.168 239 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 239 A C 2.013 179.478 177.584 -0.199 0.000 1.152 239 A CA 1.071 52.984 52.037 -0.207 0.000 0.716 239 A CB -0.330 18.562 19.000 -0.179 0.000 0.794 239 A HN 0.667 nan 8.150 nan 0.000 0.465 240 R N -1.489 118.883 120.500 -0.212 0.000 2.335 240 R HA 0.067 4.407 4.340 -0.000 0.000 0.210 240 R C 1.214 177.352 176.300 -0.270 0.000 0.892 240 R CA 1.183 57.147 56.100 -0.227 0.000 1.048 240 R CB -0.438 29.733 30.300 -0.215 0.000 1.067 240 R HN 0.332 nan 8.270 nan 0.000 0.524 241 T N -3.602 110.757 114.554 -0.325 0.000 2.971 241 T HA 0.436 4.786 4.350 -0.000 0.000 0.252 241 T C 0.993 175.617 174.700 -0.126 0.000 1.022 241 T CA 0.204 62.139 62.100 -0.274 0.000 0.980 241 T CB 1.032 69.629 68.868 -0.452 0.000 1.044 241 T HN 0.192 nan 8.240 nan 0.000 0.501 242 A N 0.787 123.538 122.820 -0.115 0.000 3.106 242 A HA 0.501 4.821 4.320 -0.000 0.000 0.227 242 A C 1.396 178.892 177.584 -0.146 0.000 0.920 242 A CA -0.623 51.367 52.037 -0.078 0.000 1.088 242 A CB 0.081 19.088 19.000 0.012 0.000 1.233 242 A HN 0.204 nan 8.150 nan 0.000 0.503 243 R N -0.069 120.320 120.500 -0.185 0.000 2.070 243 R HA -0.131 4.208 4.340 -0.000 0.000 0.233 243 R C 2.483 178.640 176.300 -0.238 0.000 1.137 243 R CA 1.751 57.695 56.100 -0.261 0.000 0.945 243 R CB -0.291 29.861 30.300 -0.247 0.000 0.845 243 R HN 0.571 nan 8.270 nan 0.000 0.430 244 S N 0.749 116.344 115.700 -0.175 0.000 2.368 244 S HA -0.183 4.287 4.470 -0.000 0.000 0.226 244 S C 0.463 174.959 174.600 -0.175 0.000 1.044 244 S CA 1.350 59.461 58.200 -0.148 0.000 1.062 244 S CB -0.129 63.004 63.200 -0.112 0.000 0.931 244 S HN 0.233 nan 8.310 nan 0.000 0.440 248 K N 0.695 121.118 120.400 0.038 0.000 2.026 248 K HA 0.088 4.408 4.320 -0.000 0.000 0.208 248 K C 2.028 178.693 176.600 0.110 0.000 1.048 248 K CA 1.753 58.066 56.287 0.043 0.000 0.929 248 K CB -0.277 32.199 32.500 -0.040 0.000 0.713 248 K HN 0.434 nan 8.250 nan 0.000 0.439 249 I N -0.263 120.416 120.570 0.181 0.000 2.179 249 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 249 I C 2.313 178.538 176.117 0.179 0.000 1.088 249 I CA 1.218 62.635 61.300 0.196 0.000 1.357 249 I CB -0.300 37.906 38.000 0.342 0.000 1.051 249 I HN 0.395 nan 8.210 nan 0.000 0.409 250 W N 1.440 122.773 121.300 0.055 0.000 2.402 250 W HA -0.179 4.481 4.660 -0.000 0.000 0.286 250 W C 2.671 179.245 176.519 0.092 0.000 1.221 250 W CA 0.763 58.186 57.345 0.131 0.000 1.257 250 W CB -0.154 29.496 29.460 0.318 0.000 1.120 250 W HN 0.172 nan 8.180 nan 0.000 0.551 251 K N 1.300 121.858 120.400 0.263 0.000 2.032 251 K HA -0.273 4.047 4.320 -0.000 0.000 0.209 251 K C 2.053 178.713 176.600 0.100 0.000 1.048 251 K CA 1.901 58.270 56.287 0.138 0.000 0.927 251 K CB -0.199 32.356 32.500 0.092 0.000 0.712 251 K HN -0.201 nan 8.250 nan 0.000 0.441 252 K N 0.638 121.066 120.400 0.047 0.000 2.057 252 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 252 K C 1.744 178.322 176.600 -0.038 0.000 1.049 252 K CA 1.524 57.811 56.287 -0.000 0.000 0.931 252 K CB -0.463 32.025 32.500 -0.020 0.000 0.714 252 K HN 0.271 nan 8.250 nan 0.000 0.440 253 A N 0.430 123.162 122.820 -0.146 0.000 1.883 253 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 253 A C 2.107 179.687 177.584 -0.006 0.000 1.186 253 A CA 1.812 53.730 52.037 -0.199 0.000 0.624 253 A CB -0.948 17.591 19.000 -0.768 0.000 0.822 253 A HN 0.517 nan 8.150 nan 0.000 0.444 254 H N -0.286 118.769 119.070 -0.024 0.000 2.321 254 H HA -0.139 4.417 4.556 -0.000 0.000 0.300 254 H C 2.264 177.573 175.328 -0.032 0.000 1.087 254 H CA 1.762 57.816 56.048 0.009 0.000 1.319 254 H CB -0.082 29.706 29.762 0.045 0.000 1.379 254 H HN 0.893 nan 8.280 nan 0.000 0.501 255 E N 1.277 121.526 120.200 0.081 0.000 2.268 255 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 255 E C 1.818 178.379 176.600 -0.065 0.000 0.995 255 E CA 0.665 57.072 56.400 0.012 0.000 0.836 255 E CB -0.261 29.450 29.700 0.019 0.000 0.763 255 E HN 0.403 nan 8.360 nan 0.000 0.491 256 L N -0.001 121.152 121.223 -0.117 0.000 2.554 256 L HA 0.216 4.555 4.340 -0.000 0.000 0.226 256 L C 1.495 178.058 176.870 -0.512 0.000 1.137 256 L CA 0.525 55.211 54.840 -0.256 0.000 0.863 256 L CB 0.063 42.001 42.059 -0.203 0.000 0.985 256 L HN 0.511 nan 8.230 nan 0.000 0.451 257 G N -1.192 107.376 108.800 -0.387 0.000 2.144 257 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 257 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 257 G C 0.123 174.812 174.900 -0.352 0.000 0.988 257 G CA -0.245 44.633 45.100 -0.370 0.000 0.659 257 G HN 0.289 nan 8.290 nan 0.000 0.522 258 Y N 1.042 121.335 120.300 -0.011 0.000 2.583 258 Y HA 0.426 4.976 4.550 -0.000 0.000 0.294 258 Y C 2.295 178.220 175.900 0.042 0.000 1.170 258 Y CA -0.306 57.868 58.100 0.124 0.000 1.265 258 Y CB -0.076 38.484 38.460 0.166 0.000 1.119 258 Y HN 0.195 nan 8.280 nan 0.000 0.522 259 G N 0.647 109.293 108.800 -0.256 0.000 2.462 259 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.220 259 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.220 259 G C 1.932 176.654 174.900 -0.297 0.000 1.121 259 G CA 1.331 45.910 45.100 -0.869 0.000 0.758 259 G HN 0.437 nan 8.290 nan 0.000 0.559 260 K N 0.036 120.328 120.400 -0.181 0.000 2.113 260 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 260 K C 2.153 178.546 176.600 -0.344 0.000 1.047 260 K CA 1.742 57.865 56.287 -0.273 0.000 0.928 260 K CB -0.867 31.378 32.500 -0.424 0.000 0.716 260 K HN 0.548 nan 8.250 nan 0.000 0.446 261 Y N -1.497 118.771 120.300 -0.054 0.000 2.347 261 Y HA 0.303 4.853 4.550 -0.000 0.000 0.294 261 Y C 0.572 176.270 175.900 -0.336 0.000 1.117 261 Y CA -0.139 57.843 58.100 -0.197 0.000 1.184 261 Y CB 0.338 38.760 38.460 -0.063 0.000 1.047 261 Y HN 0.152 nan 8.280 nan 0.000 0.546 262 F N 0.427 120.377 119.950 0.000 0.000 2.300 262 F HA 0.354 4.881 4.527 -0.000 0.000 0.364 262 F C -0.274 175.557 175.800 0.051 0.000 1.090 262 F CA -1.187 56.674 58.000 -0.231 0.000 1.200 262 F CB 0.317 38.945 39.000 -0.620 0.000 1.493 262 F HN -0.400 nan 8.300 nan 0.000 0.518 263 V N 3.800 123.754 119.914 0.067 0.000 2.439 263 V HA 0.053 4.173 4.120 -0.000 0.000 0.271 263 V C 0.599 176.603 176.094 -0.150 0.000 1.040 263 V CA -0.717 61.490 62.300 -0.156 0.000 1.002 263 V CB 0.522 31.829 31.823 -0.861 0.000 1.000 263 V HN 0.518 nan 8.190 nan 0.000 0.477 264 K N 5.456 125.764 120.400 -0.153 0.000 2.480 264 K HA 0.317 4.637 4.320 -0.000 0.000 0.241 264 K C -0.163 176.117 176.600 -0.533 0.000 1.261 264 K CA 0.102 56.025 56.287 -0.607 0.000 1.193 264 K CB 0.041 32.419 32.500 -0.203 0.000 1.598 264 K HN 0.722 nan 8.250 nan 0.000 0.278 265 E N 0.745 120.610 120.200 -0.558 0.000 2.366 265 E HA 0.150 4.500 4.350 -0.000 0.000 0.278 265 E C -1.419 175.244 176.600 0.106 0.000 0.923 265 E CA -0.991 55.363 56.400 -0.077 0.000 0.761 265 E CB 1.724 31.476 29.700 0.086 0.000 1.231 265 E HN 0.180 nan 8.360 nan 0.000 0.443 266 D N 1.619 122.138 120.400 0.199 0.000 2.417 266 D HA 0.168 4.808 4.640 -0.000 0.000 0.250 266 D C 0.315 176.666 176.300 0.086 0.000 1.166 266 D CA 0.450 54.547 54.000 0.162 0.000 0.881 266 D CB 1.338 42.193 40.800 0.091 0.000 1.164 266 D HN 0.561 nan 8.370 nan 0.000 0.467 267 G N 1.429 110.195 108.800 -0.057 0.000 3.227 267 G HA2 0.561 4.521 3.960 -0.000 0.000 0.171 267 G HA3 0.561 4.521 3.960 -0.000 0.000 0.171 267 G C 0.306 174.803 174.900 -0.672 0.000 1.463 267 G CA -0.221 44.494 45.100 -0.642 0.000 1.016 267 G HN 0.498 nan 8.290 nan 0.000 0.594 268 G N -1.201 107.035 108.800 -0.940 0.000 2.488 268 G HA2 0.506 4.466 3.960 -0.000 0.000 0.318 268 G HA3 0.506 4.466 3.960 -0.000 0.000 0.318 268 G C -0.940 173.888 174.900 -0.119 0.000 1.188 268 G CA -0.373 44.517 45.100 -0.350 0.000 0.944 268 G HN 0.539 nan 8.290 nan 0.000 0.495 269 E N -0.840 119.351 120.200 -0.014 0.000 2.151 269 E HA 0.501 4.851 4.350 -0.000 0.000 0.275 269 E C -0.879 175.760 176.600 0.065 0.000 0.936 269 E CA -0.502 55.931 56.400 0.054 0.000 0.777 269 E CB 1.448 31.185 29.700 0.062 0.000 1.108 269 E HN 0.330 nan 8.360 nan 0.000 0.401 270 T N 3.148 117.765 114.554 0.104 0.000 2.876 270 T HA 0.237 4.587 4.350 -0.000 0.000 0.289 270 T C -1.239 173.499 174.700 0.063 0.000 1.014 270 T CA -0.648 61.496 62.100 0.073 0.000 0.986 270 T CB 1.454 70.374 68.868 0.087 0.000 1.021 270 T HN 0.342 nan 8.240 nan 0.000 0.458 271 V N 4.923 124.819 119.914 -0.030 0.000 2.479 271 V HA 0.497 4.617 4.120 -0.000 0.000 0.281 271 V C -0.431 175.648 176.094 -0.024 0.000 1.031 271 V CA 0.607 62.864 62.300 -0.073 0.000 1.038 271 V CB 0.702 32.482 31.823 -0.072 0.000 0.981 271 V HN 0.986 nan 8.190 nan 0.000 0.478 272 D N 3.222 123.650 120.400 0.048 0.000 2.665 272 D HA 0.261 4.901 4.640 -0.000 0.000 0.287 272 D C 0.346 176.790 176.300 0.240 0.000 1.266 272 D CA -0.425 53.689 54.000 0.191 0.000 0.830 272 D CB 1.983 42.962 40.800 0.297 0.000 1.356 272 D HN 0.490 nan 8.370 nan 0.000 0.437 273 D N -0.669 119.898 120.400 0.279 0.000 2.182 273 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 273 D C 1.695 178.129 176.300 0.223 0.000 0.986 273 D CA 1.101 55.218 54.000 0.195 0.000 0.847 273 D CB -0.147 40.733 40.800 0.134 0.000 0.942 273 D HN 0.505 nan 8.370 nan 0.000 0.467 274 H N 0.748 119.884 119.070 0.110 0.000 2.456 274 H HA -0.052 4.504 4.556 -0.000 0.000 0.296 274 H C 2.273 177.604 175.328 0.003 0.000 1.079 274 H CA 0.537 56.666 56.048 0.135 0.000 1.322 274 H CB -0.881 28.990 29.762 0.181 0.000 1.388 274 H HN 0.204 nan 8.280 nan 0.000 0.538 275 I N 0.289 120.379 120.570 -0.799 0.000 2.163 275 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 275 I C 2.174 177.894 176.117 -0.662 0.000 1.085 275 I CA 1.632 62.244 61.300 -1.147 0.000 1.347 275 I CB -0.445 36.693 38.000 -1.437 0.000 1.044 275 I HN 0.100 nan 8.210 nan 0.000 0.408 276 Y N 0.077 120.289 120.300 -0.146 0.000 2.153 276 Y HA -0.147 4.402 4.550 -0.000 0.000 0.289 276 Y C 2.588 178.542 175.900 0.089 0.000 1.127 276 Y CA 0.857 58.940 58.100 -0.030 0.000 1.131 276 Y CB -1.239 37.197 38.460 -0.041 0.000 0.995 276 Y HN -0.175 nan 8.280 nan 0.000 0.505 277 V N 1.109 121.208 119.914 0.309 0.000 2.252 277 V HA -0.451 3.669 4.120 -0.000 0.000 0.255 277 V C 2.294 178.585 176.094 0.329 0.000 1.071 277 V CA 2.501 65.070 62.300 0.449 0.000 1.050 277 V CB -0.794 31.332 31.823 0.506 0.000 0.654 277 V HN 0.616 nan 8.190 nan 0.000 0.448 278 N N -1.000 117.848 118.700 0.247 0.000 2.289 278 N HA -0.182 4.558 4.740 -0.000 0.000 0.184 278 N C 1.818 177.423 175.510 0.159 0.000 1.016 278 N CA 1.338 54.518 53.050 0.217 0.000 0.872 278 N CB 0.091 38.740 38.487 0.269 0.000 0.973 278 N HN 0.571 nan 8.380 nan 0.000 0.433 279 K N 0.028 120.505 120.400 0.128 0.000 2.157 279 K HA 0.109 4.429 4.320 -0.000 0.000 0.207 279 K C 2.296 178.952 176.600 0.094 0.000 1.030 279 K CA 0.735 57.082 56.287 0.100 0.000 0.965 279 K CB -0.499 32.042 32.500 0.069 0.000 0.877 279 K HN 0.039 nan 8.250 nan 0.000 0.460 280 L N 0.686 121.978 121.223 0.114 0.000 2.201 280 L HA 0.186 4.525 4.340 -0.000 0.000 0.212 280 L C 2.259 179.134 176.870 0.008 0.000 1.105 280 L CA 2.346 57.219 54.840 0.056 0.000 0.775 280 L CB -1.477 40.616 42.059 0.056 0.000 0.913 280 L HN 0.350 nan 8.230 nan 0.000 0.440 281 A N -0.918 121.932 122.820 0.051 0.000 2.343 281 A HA 0.335 4.655 4.320 -0.000 0.000 0.223 281 A C 1.405 179.044 177.584 0.092 0.000 1.214 281 A CA 0.431 52.484 52.037 0.026 0.000 0.900 281 A CB 0.019 19.034 19.000 0.026 0.000 0.942 281 A HN 1.064 nan 8.150 nan 0.000 0.507 282 R N 0.092 120.658 120.500 0.110 0.000 3.158 282 R HA -0.200 4.140 4.340 -0.000 0.000 0.244 282 R C -1.150 175.227 176.300 0.127 0.000 0.900 282 R CA 1.064 57.230 56.100 0.110 0.000 0.618 282 R CB -3.215 27.127 30.300 0.070 0.000 1.061 282 R HN 0.462 nan 8.270 nan 0.000 0.471 283 I N 2.199 122.882 120.570 0.190 0.000 2.382 283 I HA 0.329 4.499 4.170 -0.000 0.000 0.286 283 I C -1.800 174.454 176.117 0.228 0.000 1.002 283 I CA -2.746 58.682 61.300 0.213 0.000 1.135 283 I CB 2.231 40.411 38.000 0.299 0.000 1.288 283 I HN 0.007 nan 8.210 nan 0.000 0.448 284 P HA -0.050 nan 4.420 nan 0.000 0.265 284 P C -0.772 176.690 177.300 0.271 0.000 1.193 284 P CA -0.043 63.171 63.100 0.190 0.000 0.765 284 P CB 1.008 32.786 31.700 0.130 0.000 0.823 285 C N 4.288 123.765 119.300 0.295 0.000 2.481 285 C HA 0.393 4.853 4.460 -0.000 0.000 0.324 285 C C -0.453 174.755 174.990 0.364 0.000 1.170 285 C CA -0.387 58.843 59.018 0.353 0.000 1.361 285 C CB 0.884 28.861 27.740 0.395 0.000 1.977 285 C HN 0.380 nan 8.230 nan 0.000 0.459 286 V N 5.352 125.444 119.914 0.297 0.000 2.407 286 V HA 0.319 4.439 4.120 -0.000 0.000 0.278 286 V C -0.024 176.168 176.094 0.164 0.000 1.037 286 V CA 0.023 62.462 62.300 0.232 0.000 0.900 286 V CB 1.476 33.432 31.823 0.223 0.000 0.983 286 V HN 0.852 nan 8.190 nan 0.000 0.459 287 D N 4.626 125.020 120.400 -0.010 0.000 2.313 287 D HA 0.354 4.994 4.640 -0.000 0.000 0.239 287 D C -0.291 176.089 176.300 0.132 0.000 1.142 287 D CA -0.195 53.714 54.000 -0.150 0.000 0.847 287 D CB 0.894 41.255 40.800 -0.732 0.000 1.082 287 D HN 0.430 nan 8.370 nan 0.000 0.480 288 I N 5.680 126.341 120.570 0.151 0.000 2.287 288 I HA 0.330 4.500 4.170 -0.000 0.000 0.290 288 I C 0.046 176.191 176.117 0.046 0.000 1.069 288 I CA -0.521 60.857 61.300 0.131 0.000 1.237 288 I CB 0.722 38.660 38.000 -0.103 0.000 1.418 288 I HN 0.267 nan 8.210 nan 0.000 0.481 289 I N 5.775 126.506 120.570 0.268 0.000 2.607 289 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 289 I C -0.488 175.941 176.117 0.519 0.000 1.129 289 I CA -0.639 60.851 61.300 0.316 0.000 1.042 289 I CB 1.875 39.993 38.000 0.197 0.000 1.242 289 I HN 0.447 nan 8.210 nan 0.000 0.421 290 N N 5.379 124.354 118.700 0.460 0.000 2.454 290 N HA 0.027 4.767 4.740 -0.000 0.000 0.260 290 N C -1.680 173.972 175.510 0.236 0.000 1.218 290 N CA 0.629 53.828 53.050 0.250 0.000 0.904 290 N CB 0.343 38.900 38.487 0.118 0.000 1.065 290 N HN 0.484 nan 8.380 nan 0.000 0.462 291 Y N 1.716 122.047 120.300 0.052 0.000 2.338 291 Y HA 0.394 4.943 4.550 -0.000 0.000 0.333 291 Y C 0.080 175.925 175.900 -0.092 0.000 0.968 291 Y CA -0.437 57.653 58.100 -0.017 0.000 1.123 291 Y CB 0.479 38.920 38.460 -0.032 0.000 1.165 291 Y HN 0.632 nan 8.280 nan 0.000 0.452 314 I N 2.995 123.608 120.570 0.072 0.000 2.668 314 I HA 0.281 4.451 4.170 -0.000 0.000 0.285 314 I C -0.587 175.652 176.117 0.203 0.000 1.168 314 I CA 0.503 61.863 61.300 0.100 0.000 1.424 314 I CB 0.414 38.412 38.000 -0.003 0.000 1.377 314 I HN 0.556 nan 8.210 nan 0.000 0.560 315 D N 6.424 126.929 120.400 0.174 0.000 2.629 315 D HA 0.242 4.882 4.640 -0.000 0.000 0.250 315 D C 0.878 177.265 176.300 0.145 0.000 1.126 315 D CA -0.588 53.504 54.000 0.153 0.000 0.852 315 D CB 1.620 42.488 40.800 0.113 0.000 1.335 315 D HN 0.406 nan 8.370 nan 0.000 0.518 316 R N 2.126 122.696 120.500 0.116 0.000 2.096 316 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 316 R C 1.557 177.887 176.300 0.049 0.000 1.127 316 R CA 1.030 57.183 56.100 0.088 0.000 0.968 316 R CB 0.064 30.364 30.300 -0.000 0.000 0.861 316 R HN 0.448 nan 8.270 nan 0.000 0.440 317 N N -0.155 118.572 118.700 0.044 0.000 2.166 317 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 317 N C 1.604 177.010 175.510 -0.174 0.000 1.019 317 N CA 1.668 54.733 53.050 0.026 0.000 0.856 317 N CB -0.401 38.173 38.487 0.145 0.000 0.993 317 N HN 0.186 nan 8.380 nan 0.000 0.426 318 T N 2.017 116.483 114.554 -0.146 0.000 2.737 318 T HA 0.042 4.392 4.350 -0.000 0.000 0.265 318 T C 2.180 176.701 174.700 -0.297 0.000 1.038 318 T CA 0.538 62.428 62.100 -0.351 0.000 1.144 318 T CB -0.234 68.618 68.868 -0.027 0.000 0.866 318 T HN 0.126 nan 8.240 nan 0.000 0.434 319 L N 0.714 121.874 121.223 -0.105 0.000 2.042 319 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 319 L C 2.653 179.387 176.870 -0.227 0.000 1.076 319 L CA 1.268 56.073 54.840 -0.058 0.000 0.749 319 L CB -0.498 41.660 42.059 0.165 0.000 0.893 319 L HN 0.178 nan 8.230 nan 0.000 0.432 320 K N 0.681 120.984 120.400 -0.162 0.000 2.057 320 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 320 K C 2.042 178.253 176.600 -0.649 0.000 1.049 320 K CA 1.583 57.746 56.287 -0.207 0.000 0.931 320 K CB -0.369 32.106 32.500 -0.040 0.000 0.714 320 K HN 0.206 nan 8.250 nan 0.000 0.440 321 A N 0.091 122.388 122.820 -0.871 0.000 1.902 321 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 321 A C 2.325 179.489 177.584 -0.700 0.000 1.181 321 A CA 1.921 53.166 52.037 -1.321 0.000 0.623 321 A CB -0.756 17.558 19.000 -1.142 0.000 0.818 321 A HN 0.134 nan 8.150 nan 0.000 0.443 322 V N -0.313 119.301 119.914 -0.499 0.000 2.283 322 V HA -0.108 4.011 4.120 -0.000 0.000 0.243 322 V C 2.844 178.634 176.094 -0.506 0.000 1.039 322 V CA 1.897 63.987 62.300 -0.350 0.000 1.016 322 V CB -1.466 30.119 31.823 -0.395 0.000 0.650 322 V HN 0.589 nan 8.190 nan 0.000 0.449 323 G N -1.002 107.258 108.800 -0.901 0.000 2.421 323 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.216 323 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.216 323 G C 1.545 175.966 174.900 -0.799 0.000 1.171 323 G CA 1.085 45.340 45.100 -1.408 0.000 0.775 323 G HN 0.467 nan 8.290 nan 0.000 0.543 324 Q N 0.152 119.583 119.800 -0.615 0.000 2.119 324 Q HA -0.026 4.314 4.340 -0.000 0.000 0.201 324 Q C 2.675 178.602 176.000 -0.122 0.000 0.972 324 Q CA 1.924 57.612 55.803 -0.192 0.000 0.847 324 Q CB -0.693 28.033 28.738 -0.021 0.000 0.903 324 Q HN 0.398 nan 8.270 nan 0.000 0.433 325 T N -0.194 114.235 114.554 -0.208 0.000 2.708 325 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 325 T C 0.797 175.415 174.700 -0.136 0.000 1.037 325 T CA 0.871 62.856 62.100 -0.192 0.000 1.146 325 T CB -0.236 68.358 68.868 -0.457 0.000 0.865 325 T HN 0.047 nan 8.240 nan 0.000 0.435 329 V N 2.304 122.274 119.914 0.093 0.000 2.270 329 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 329 V C 2.444 178.632 176.094 0.157 0.000 1.043 329 V CA 1.953 64.322 62.300 0.116 0.000 1.014 329 V CB -0.567 31.324 31.823 0.114 0.000 0.645 329 V HN 0.392 nan 8.190 nan 0.000 0.447 330 I N -2.463 118.202 120.570 0.159 0.000 2.439 330 I HA -0.210 3.960 4.170 -0.000 0.000 0.251 330 I C 2.424 178.565 176.117 0.040 0.000 1.139 330 I CA 1.901 63.254 61.300 0.089 0.000 1.438 330 I CB -0.711 37.297 38.000 0.014 0.000 1.085 330 I HN 0.221 nan 8.210 nan 0.000 0.427 331 Y N 1.966 122.278 120.300 0.020 0.000 2.497 331 Y HA -0.003 4.547 4.550 -0.000 0.000 0.292 331 Y C 2.016 177.929 175.900 0.021 0.000 1.137 331 Y CA 1.060 59.167 58.100 0.012 0.000 1.285 331 Y CB -0.493 37.970 38.460 0.006 0.000 0.991 331 Y HN 0.323 nan 8.280 nan 0.000 0.556 332 N N 0.370 119.162 118.700 0.154 0.000 2.322 332 N HA -0.031 4.708 4.740 -0.000 0.000 0.194 332 N C -0.369 175.190 175.510 0.081 0.000 1.126 332 N CA 0.306 53.418 53.050 0.103 0.000 0.845 332 N CB 0.187 38.729 38.487 0.092 0.000 0.976 332 N HN 0.297 nan 8.380 nan 0.000 0.475 333 E N 1.465 121.707 120.200 0.070 0.000 2.289 333 E HA 0.283 4.633 4.350 -0.000 0.000 0.278 333 E C 0.506 177.123 176.600 0.029 0.000 1.032 333 E CA 0.143 56.580 56.400 0.060 0.000 0.854 333 E CB 1.117 30.844 29.700 0.046 0.000 1.046 333 E HN 0.218 nan 8.360 nan 0.000 0.409 334 K N 0.000 120.420 120.400 0.034 0.000 2.780 334 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 334 K CA 0.000 56.300 56.287 0.021 0.000 0.838 334 K CB 0.000 32.515 32.500 0.025 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543