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 2ib6_1_B DATA FIRST_RESID 5 DATA SEQUENCE ISDNVRIKLY XEGTVNNHHF XCEAEGEGKP YEGTQXENIK VTKGGPLPFS DATA SEQUENCE FDILTPNCXX XSVAITKYTS GIPDYFKQSF PEGFTWERTT IYEDGAYLTT DATA SEQUENCE QQETKLDGNC LVYNIKILGC NFPPNGPVXQ KKTQGWEPCC EXRYTRDGVL DATA SEQUENCE CGQTLXALKC ADGNHLTCHL RTTYRSKKAA KALQXPPFHF SDHRPEIVKV DATA SEQUENCE SENGTLFEQH ESSVARYCQT CPSKLGHN 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.198 176.117 0.135 0.000 1.063 5 I CA 0.000 61.313 61.300 0.021 0.000 1.566 5 I CB 0.000 37.924 38.000 -0.127 0.000 1.214 6 S N 3.955 119.686 115.700 0.053 0.000 2.580 6 S HA 0.070 4.543 4.470 0.004 0.000 0.266 6 S C 0.410 175.117 174.600 0.177 0.000 1.354 6 S CA -0.299 57.956 58.200 0.092 0.000 1.008 6 S CB 0.463 63.677 63.200 0.023 0.000 0.898 6 S HN 0.648 nan 8.310 nan 0.000 0.555 7 D N 0.807 121.311 120.400 0.173 0.000 2.317 7 D HA 0.036 4.679 4.640 0.004 0.000 0.211 7 D C -0.245 176.128 176.300 0.122 0.000 0.966 7 D CA 0.937 55.070 54.000 0.221 0.000 0.876 7 D CB -0.154 40.730 40.800 0.140 0.000 0.927 7 D HN 0.399 nan 8.370 nan 0.000 0.519 8 N N -0.419 118.319 118.700 0.063 0.000 2.430 8 N HA 0.345 5.088 4.740 0.004 0.000 0.290 8 N C -0.977 174.530 175.510 -0.005 0.000 1.063 8 N CA -0.575 52.491 53.050 0.026 0.000 0.883 8 N CB 2.984 41.484 38.487 0.022 0.000 1.465 8 N HN -0.210 nan 8.380 nan 0.000 0.493 9 V N -0.632 119.265 119.914 -0.027 0.000 3.001 9 V HA 0.666 4.788 4.120 0.004 0.000 0.314 9 V C -0.164 175.891 176.094 -0.065 0.000 1.099 9 V CA -1.034 61.231 62.300 -0.059 0.000 0.989 9 V CB 2.018 33.784 31.823 -0.094 0.000 1.040 9 V HN 0.496 nan 8.190 nan 0.000 0.434 10 R N 1.537 121.989 120.500 -0.081 0.000 2.549 10 R HA 0.784 5.127 4.340 0.004 0.000 0.267 10 R C -1.014 175.206 176.300 -0.134 0.000 1.045 10 R CA -0.693 55.355 56.100 -0.086 0.000 1.115 10 R CB 1.634 31.890 30.300 -0.073 0.000 1.121 10 R HN 0.741 nan 8.270 nan 0.000 0.543 11 I N 1.208 121.690 120.570 -0.148 0.000 2.533 11 I HA 0.308 4.480 4.170 0.004 0.000 0.290 11 I C -0.784 175.203 176.117 -0.217 0.000 1.056 11 I CA -0.924 60.231 61.300 -0.241 0.000 1.057 11 I CB 2.182 40.041 38.000 -0.234 0.000 1.240 11 I HN 0.280 nan 8.210 nan 0.000 0.423 12 K N 6.828 127.066 120.400 -0.270 0.000 2.397 12 K HA 0.731 5.054 4.320 0.004 0.000 0.253 12 K C -1.990 174.450 176.600 -0.267 0.000 0.932 12 K CA -0.446 55.701 56.287 -0.232 0.000 0.795 12 K CB 1.924 34.344 32.500 -0.132 0.000 1.159 12 K HN 0.611 nan 8.250 nan 0.000 0.424 13 L N 4.313 125.347 121.223 -0.315 0.000 2.401 13 L HA 0.644 4.987 4.340 0.004 0.000 0.266 13 L C -1.615 175.033 176.870 -0.369 0.000 0.991 13 L CA -0.594 54.156 54.840 -0.150 0.000 0.818 13 L CB 1.168 43.272 42.059 0.075 0.000 1.321 13 L HN 0.766 nan 8.230 nan 0.000 0.413 17 G N 1.054 109.329 108.800 -0.875 0.000 2.608 17 G HA2 0.634 4.597 3.960 0.004 0.000 0.291 17 G HA3 0.634 4.597 3.960 0.004 0.000 0.291 17 G C -1.392 172.992 174.900 -0.860 0.000 1.425 17 G CA -0.426 44.199 45.100 -0.792 0.000 0.787 17 G HN 0.346 nan 8.290 nan 0.000 0.484 18 T N -0.007 114.391 114.554 -0.260 0.000 3.011 18 T HA 0.574 4.926 4.350 0.004 0.000 0.303 18 T C -1.033 173.774 174.700 0.178 0.000 0.997 18 T CA -0.336 61.779 62.100 0.025 0.000 1.007 18 T CB 1.718 70.632 68.868 0.078 0.000 1.017 18 T HN 0.570 nan 8.240 nan 0.000 0.443 19 V N 4.009 124.109 119.914 0.310 0.000 2.483 19 V HA 0.451 4.574 4.120 0.004 0.000 0.297 19 V C 0.583 176.758 176.094 0.135 0.000 1.027 19 V CA -0.928 61.449 62.300 0.128 0.000 0.855 19 V CB 1.389 33.042 31.823 -0.282 0.000 0.995 19 V HN 1.100 nan 8.190 nan 0.000 0.424 20 N N 4.801 123.590 118.700 0.148 0.000 2.714 20 N HA -0.259 4.484 4.740 0.004 0.000 0.252 20 N C 0.861 176.477 175.510 0.176 0.000 1.014 20 N CA 0.915 54.060 53.050 0.158 0.000 0.735 20 N CB -0.677 37.888 38.487 0.129 0.000 0.924 20 N HN 1.018 nan 8.380 nan 0.000 0.540 21 N N -0.685 118.117 118.700 0.169 0.000 2.800 21 N HA -0.265 4.478 4.740 0.004 0.000 0.250 21 N C -0.835 174.804 175.510 0.215 0.000 1.078 21 N CA 0.719 53.863 53.050 0.158 0.000 0.804 21 N CB -0.697 37.864 38.487 0.122 0.000 1.135 21 N HN 0.537 nan 8.380 nan 0.000 0.565 22 H N 0.576 119.776 119.070 0.217 0.000 2.581 22 H HA 0.170 4.729 4.556 0.004 0.000 0.308 22 H C -0.815 174.737 175.328 0.374 0.000 1.040 22 H CA -0.226 55.993 56.048 0.285 0.000 1.231 22 H CB 0.593 30.553 29.762 0.331 0.000 1.396 22 H HN 0.310 nan 8.280 nan 0.000 0.467 23 H N 5.833 124.775 119.070 -0.214 0.000 2.582 23 H HA 0.339 4.897 4.556 0.004 0.000 0.345 23 H C -0.937 174.366 175.328 -0.042 0.000 1.104 23 H CA 0.045 56.006 56.048 -0.145 0.000 1.390 23 H CB 0.174 29.845 29.762 -0.152 0.000 1.461 23 H HN 0.512 nan 8.280 nan 0.000 0.551 27 E N 0.373 120.631 120.200 0.097 0.000 2.331 27 E HA 0.748 5.101 4.350 0.004 0.000 0.275 27 E C -0.930 175.657 176.600 -0.022 0.000 0.895 27 E CA -0.394 55.988 56.400 -0.030 0.000 0.753 27 E CB 2.420 32.087 29.700 -0.056 0.000 1.216 27 E HN 0.951 nan 8.360 nan 0.000 0.434 28 A N 2.509 125.272 122.820 -0.096 0.000 2.572 28 A HA 0.625 4.947 4.320 0.004 0.000 0.295 28 A C -1.264 176.259 177.584 -0.101 0.000 1.072 28 A CA -0.670 51.342 52.037 -0.041 0.000 0.691 28 A CB 1.653 20.681 19.000 0.046 0.000 1.291 28 A HN 0.559 nan 8.150 nan 0.000 0.404 29 E N -0.012 120.150 120.200 -0.063 0.000 2.248 29 E HA 0.642 4.995 4.350 0.004 0.000 0.267 29 E C -0.023 176.544 176.600 -0.055 0.000 0.877 29 E CA -0.616 55.739 56.400 -0.076 0.000 0.759 29 E CB 2.485 32.150 29.700 -0.059 0.000 1.182 29 E HN 1.020 nan 8.360 nan 0.000 0.418 30 G N 1.512 110.270 108.800 -0.071 0.000 2.706 30 G HA2 0.536 4.499 3.960 0.004 0.000 0.307 30 G HA3 0.536 4.499 3.960 0.004 0.000 0.307 30 G C -1.547 173.312 174.900 -0.068 0.000 1.307 30 G CA -0.719 44.343 45.100 -0.063 0.000 0.790 30 G HN 0.544 nan 8.290 nan 0.000 0.503 31 E N -1.640 118.522 120.200 -0.064 0.000 2.390 31 E HA 0.695 5.047 4.350 0.004 0.000 0.277 31 E C -0.600 175.975 176.600 -0.041 0.000 0.939 31 E CA -1.140 55.230 56.400 -0.051 0.000 0.769 31 E CB 2.269 31.948 29.700 -0.036 0.000 1.251 31 E HN 1.254 nan 8.360 nan 0.000 0.450 32 G N 0.830 109.614 108.800 -0.026 0.000 2.698 32 G HA2 0.492 4.455 3.960 0.004 0.000 0.293 32 G HA3 0.492 4.455 3.960 0.004 0.000 0.293 32 G C -1.596 173.306 174.900 0.004 0.000 1.437 32 G CA -1.017 44.079 45.100 -0.007 0.000 0.852 32 G HN 0.303 nan 8.290 nan 0.000 0.499 33 K N 2.285 122.697 120.400 0.019 0.000 2.530 33 K HA 0.290 4.613 4.320 0.004 0.000 0.230 33 K C -2.006 174.604 176.600 0.017 0.000 1.002 33 K CA -1.708 54.602 56.287 0.039 0.000 1.014 33 K CB 2.901 35.438 32.500 0.063 0.000 1.286 33 K HN 0.094 nan 8.250 nan 0.000 0.480 34 P HA -0.214 nan 4.420 nan 0.000 0.217 34 P C 0.425 177.553 177.300 -0.286 0.000 1.158 34 P CA 1.549 64.519 63.100 -0.216 0.000 0.887 34 P CB 0.087 31.547 31.700 -0.399 0.000 0.792 35 Y N -1.722 118.622 120.300 0.073 0.000 2.517 35 Y HA 0.028 4.580 4.550 0.004 0.000 0.281 35 Y C 2.200 178.139 175.900 0.065 0.000 1.125 35 Y CA 0.523 58.668 58.100 0.075 0.000 1.283 35 Y CB -0.405 38.091 38.460 0.060 0.000 1.042 35 Y HN -0.061 nan 8.280 nan 0.000 0.547 36 E N -0.295 120.000 120.200 0.157 0.000 2.385 36 E HA 0.140 4.492 4.350 0.004 0.000 0.194 36 E C 1.695 178.341 176.600 0.077 0.000 1.013 36 E CA 0.719 57.185 56.400 0.111 0.000 0.866 36 E CB -0.029 29.728 29.700 0.095 0.000 0.832 36 E HN 0.352 nan 8.360 nan 0.000 0.500 37 G N 1.112 109.947 108.800 0.058 0.000 2.176 37 G HA2 -0.277 3.686 3.960 0.004 0.000 0.252 37 G HA3 -0.277 3.686 3.960 0.004 0.000 0.252 37 G C 0.254 175.182 174.900 0.046 0.000 1.024 37 G CA 0.712 45.837 45.100 0.041 0.000 0.755 37 G HN 0.371 nan 8.290 nan 0.000 0.507 38 T N -2.699 111.886 114.554 0.052 0.000 2.863 38 T HA 0.792 5.145 4.350 0.004 0.000 0.285 38 T C -0.514 174.213 174.700 0.044 0.000 1.009 38 T CA 0.195 62.332 62.100 0.062 0.000 0.989 38 T CB 2.565 71.478 68.868 0.074 0.000 1.004 38 T HN 1.357 nan 8.240 nan 0.000 0.455 42 N N 2.238 120.965 118.700 0.045 0.000 2.558 42 N HA 0.337 5.079 4.740 0.004 0.000 0.242 42 N C -1.111 174.443 175.510 0.074 0.000 0.979 42 N CA -0.374 52.711 53.050 0.059 0.000 0.931 42 N CB 0.705 39.206 38.487 0.024 0.000 1.122 42 N HN 0.302 nan 8.380 nan 0.000 0.508 43 I N 1.554 122.205 120.570 0.135 0.000 2.342 43 I HA 0.234 4.407 4.170 0.004 0.000 0.291 43 I C 0.532 176.738 176.117 0.148 0.000 1.010 43 I CA -0.516 60.891 61.300 0.178 0.000 1.308 43 I CB 0.794 38.995 38.000 0.336 0.000 1.400 43 I HN 0.144 nan 8.210 nan 0.000 0.488 44 K N 5.353 125.826 120.400 0.122 0.000 2.270 44 K HA 0.589 4.912 4.320 0.004 0.000 0.255 44 K C -1.314 175.373 176.600 0.145 0.000 0.936 44 K CA -0.567 55.775 56.287 0.091 0.000 0.809 44 K CB 1.579 34.104 32.500 0.041 0.000 1.131 44 K HN 0.361 nan 8.250 nan 0.000 0.427 45 V N 5.337 125.340 119.914 0.148 0.000 2.356 45 V HA 0.080 4.202 4.120 0.004 0.000 0.258 45 V C 1.171 177.340 176.094 0.125 0.000 1.065 45 V CA 0.165 62.572 62.300 0.178 0.000 0.935 45 V CB 0.091 32.017 31.823 0.171 0.000 1.061 45 V HN 1.070 nan 8.190 nan 0.000 0.484 46 T N 1.241 115.873 114.554 0.130 0.000 3.023 46 T HA 0.051 4.404 4.350 0.004 0.000 0.266 46 T C 0.599 175.360 174.700 0.102 0.000 1.093 46 T CA 0.470 62.630 62.100 0.100 0.000 1.129 46 T CB 0.309 69.236 68.868 0.098 0.000 0.899 46 T HN 0.504 nan 8.240 nan 0.000 0.491 47 K N -0.522 119.954 120.400 0.127 0.000 2.525 47 K HA 0.476 4.799 4.320 0.004 0.000 0.254 47 K C 0.278 176.976 176.600 0.163 0.000 0.934 47 K CA -0.101 56.259 56.287 0.123 0.000 0.802 47 K CB 1.313 33.879 32.500 0.110 0.000 1.295 47 K HN 0.178 nan 8.250 nan 0.000 0.433 48 G N 1.518 110.416 108.800 0.163 0.000 2.143 48 G HA2 -0.195 3.768 3.960 0.004 0.000 0.249 48 G HA3 -0.195 3.768 3.960 0.004 0.000 0.249 48 G C 0.154 175.225 174.900 0.284 0.000 0.981 48 G CA -0.007 45.245 45.100 0.254 0.000 0.665 48 G HN 0.880 nan 8.290 nan 0.000 0.528 49 G N -0.215 108.674 108.800 0.149 0.000 2.441 49 G HA2 0.719 4.682 3.960 0.004 0.000 0.334 49 G HA3 0.719 4.682 3.960 0.004 0.000 0.334 49 G C -1.931 172.988 174.900 0.032 0.000 1.161 49 G CA -1.048 44.090 45.100 0.064 0.000 0.935 49 G HN 0.193 nan 8.290 nan 0.000 0.488 50 P HA 0.166 nan 4.420 nan 0.000 0.266 50 P C -0.100 177.112 177.300 -0.147 0.000 1.195 50 P CA -0.176 62.888 63.100 -0.060 0.000 0.768 50 P CB 0.642 32.303 31.700 -0.066 0.000 0.838 51 L N 5.315 126.372 121.223 -0.276 0.000 2.426 51 L HA 0.187 4.530 4.340 0.004 0.000 0.271 51 L C -1.097 175.397 176.870 -0.628 0.000 1.169 51 L CA -1.384 53.070 54.840 -0.644 0.000 0.836 51 L CB 0.351 41.735 42.059 -1.125 0.000 1.112 51 L HN 0.377 nan 8.230 nan 0.000 0.465 52 P HA 0.011 nan 4.420 nan 0.000 0.258 52 P C -0.806 176.395 177.300 -0.166 0.000 1.403 52 P CA 0.409 63.304 63.100 -0.341 0.000 0.826 52 P CB -0.334 31.196 31.700 -0.284 0.000 1.414 53 F N -3.890 115.929 119.950 -0.219 0.000 2.713 53 F HA 0.573 5.102 4.527 0.004 0.000 0.311 53 F C -0.429 175.263 175.800 -0.180 0.000 1.141 53 F CA -1.961 55.908 58.000 -0.218 0.000 0.939 53 F CB 0.360 39.168 39.000 -0.321 0.000 1.325 53 F HN -0.395 nan 8.300 nan 0.000 0.453 54 S N 1.093 116.864 115.700 0.118 0.000 2.537 54 S HA 0.091 4.563 4.470 0.004 0.000 0.286 54 S C 0.624 175.284 174.600 0.099 0.000 1.299 54 S CA -0.307 57.926 58.200 0.056 0.000 1.067 54 S CB -0.126 63.075 63.200 0.001 0.000 0.864 54 S HN 0.667 nan 8.310 nan 0.000 0.494 55 F N 4.068 123.916 119.950 -0.170 0.000 2.451 55 F HA -0.037 4.492 4.527 0.004 0.000 0.299 55 F C 1.683 177.402 175.800 -0.135 0.000 1.101 55 F CA 1.315 59.124 58.000 -0.318 0.000 1.436 55 F CB -0.105 38.356 39.000 -0.897 0.000 1.074 55 F HN 0.657 nan 8.300 nan 0.000 0.553 56 D N 1.041 121.442 120.400 0.001 0.000 2.158 56 D HA -0.252 4.390 4.640 0.004 0.000 0.197 56 D C 2.313 178.787 176.300 0.290 0.000 0.995 56 D CA 2.064 56.108 54.000 0.073 0.000 0.846 56 D CB -0.584 40.102 40.800 -0.190 0.000 0.941 56 D HN 0.581 nan 8.370 nan 0.000 0.456 57 I N -2.100 118.566 120.570 0.160 0.000 2.916 57 I HA -0.113 4.060 4.170 0.004 0.000 0.267 57 I C 1.829 178.023 176.117 0.127 0.000 1.263 57 I CA 0.794 62.272 61.300 0.297 0.000 1.471 57 I CB -0.217 37.823 38.000 0.067 0.000 1.089 57 I HN -0.071 nan 8.210 nan 0.000 0.468 58 L N 0.358 121.486 121.223 -0.159 0.000 2.253 58 L HA 0.018 4.360 4.340 0.004 0.000 0.205 58 L C 2.571 179.312 176.870 -0.215 0.000 1.078 58 L CA 0.721 55.386 54.840 -0.291 0.000 0.805 58 L CB -0.900 40.711 42.059 -0.745 0.000 0.963 58 L HN 0.173 nan 8.230 nan 0.000 0.459 59 T N 1.421 115.845 114.554 -0.216 0.000 2.624 59 T HA -0.157 4.196 4.350 0.004 0.000 0.266 59 T C -0.520 174.211 174.700 0.052 0.000 1.050 59 T CA 2.160 64.272 62.100 0.019 0.000 1.163 59 T CB -1.311 67.690 68.868 0.222 0.000 0.861 59 T HN 0.297 nan 8.240 nan 0.000 0.443 60 P HA -0.030 nan 4.420 nan 0.000 0.225 60 P C 0.714 178.019 177.300 0.008 0.000 1.148 60 P CA 0.901 63.953 63.100 -0.080 0.000 0.779 60 P CB -0.149 31.365 31.700 -0.310 0.000 0.780 61 N N -0.931 117.831 118.700 0.104 0.000 2.398 61 N HA 0.018 4.761 4.740 0.004 0.000 0.188 61 N C 0.711 176.369 175.510 0.247 0.000 1.122 61 N CA 0.262 53.473 53.050 0.268 0.000 0.866 61 N CB -0.046 38.577 38.487 0.226 0.000 0.970 61 N HN 0.250 nan 8.380 nan 0.000 0.462 67 V N -0.279 119.419 119.914 -0.361 0.000 3.217 67 V HA 0.376 4.499 4.120 0.004 0.000 0.264 67 V C 2.029 177.774 176.094 -0.582 0.000 1.135 67 V CA 1.341 63.155 62.300 -0.809 0.000 1.142 67 V CB -0.987 29.843 31.823 -1.654 0.000 0.754 67 V HN 0.550 nan 8.190 nan 0.000 0.484 68 A N 0.278 123.072 122.820 -0.044 0.000 2.081 68 A HA 0.419 4.742 4.320 0.004 0.000 0.214 68 A C 1.317 178.964 177.584 0.105 0.000 1.158 68 A CA 0.347 52.514 52.037 0.216 0.000 0.724 68 A CB -0.279 19.093 19.000 0.619 0.000 0.826 68 A HN 0.549 nan 8.150 nan 0.000 0.463 69 I N 1.782 122.382 120.570 0.049 0.000 2.318 69 I HA 0.233 4.406 4.170 0.004 0.000 0.285 69 I C -0.770 175.342 176.117 -0.009 0.000 1.127 69 I CA 0.163 61.473 61.300 0.017 0.000 1.243 69 I CB 0.363 38.392 38.000 0.047 0.000 1.498 69 I HN -0.042 nan 8.210 nan 0.000 0.535 70 T N 3.395 117.962 114.554 0.021 0.000 2.956 70 T HA 0.193 4.545 4.350 0.004 0.000 0.312 70 T C -0.433 174.330 174.700 0.106 0.000 1.151 70 T CA -0.838 61.287 62.100 0.042 0.000 1.024 70 T CB 2.458 71.355 68.868 0.050 0.000 1.140 70 T HN 0.329 nan 8.240 nan 0.000 0.473 71 K N 2.801 123.237 120.400 0.059 0.000 2.262 71 K HA 0.238 4.561 4.320 0.004 0.000 0.288 71 K C -1.129 175.501 176.600 0.050 0.000 1.090 71 K CA -0.307 56.032 56.287 0.088 0.000 0.918 71 K CB 0.088 32.624 32.500 0.059 0.000 1.139 71 K HN 0.532 nan 8.250 nan 0.000 0.462 72 Y N 3.011 123.326 120.300 0.026 0.000 2.404 72 Y HA 0.038 4.591 4.550 0.004 0.000 0.344 72 Y C 0.975 176.867 175.900 -0.015 0.000 0.995 72 Y CA 0.273 58.365 58.100 -0.013 0.000 1.201 72 Y CB 0.973 39.421 38.460 -0.020 0.000 1.151 72 Y HN 0.625 nan 8.280 nan 0.000 0.517 73 T N -1.394 113.130 114.554 -0.051 0.000 2.922 73 T HA 0.411 4.763 4.350 0.004 0.000 0.281 73 T C 0.555 175.225 174.700 -0.051 0.000 1.005 73 T CA -0.339 61.748 62.100 -0.023 0.000 0.982 73 T CB 1.212 70.059 68.868 -0.035 0.000 1.158 73 T HN 0.553 nan 8.240 nan 0.000 0.566 74 S N -0.554 115.151 115.700 0.009 0.000 3.473 74 S HA -0.138 4.334 4.470 0.004 0.000 0.339 74 S C 1.410 176.062 174.600 0.087 0.000 1.148 74 S CA 1.404 59.643 58.200 0.066 0.000 0.969 74 S CB -2.110 61.150 63.200 0.101 0.000 0.936 74 S HN 2.339 nan 8.310 nan 0.000 0.530 75 G N 0.005 108.842 108.800 0.060 0.000 2.168 75 G HA2 -0.331 3.631 3.960 0.004 0.000 0.263 75 G HA3 -0.331 3.631 3.960 0.004 0.000 0.263 75 G C 0.089 175.019 174.900 0.049 0.000 0.977 75 G CA 0.289 45.429 45.100 0.067 0.000 0.659 75 G HN 0.808 nan 8.290 nan 0.000 0.533 76 I N 3.030 123.596 120.570 -0.008 0.000 2.587 76 I HA 0.145 4.317 4.170 0.004 0.000 0.284 76 I C -1.140 174.969 176.117 -0.014 0.000 1.134 76 I CA -1.506 59.751 61.300 -0.073 0.000 1.410 76 I CB 0.463 38.276 38.000 -0.312 0.000 1.392 76 I HN -0.017 nan 8.210 nan 0.000 0.545 77 P HA -0.056 nan 4.420 nan 0.000 0.265 77 P C -0.703 176.403 177.300 -0.323 0.000 1.193 77 P CA -0.015 63.008 63.100 -0.128 0.000 0.765 77 P CB 0.660 32.309 31.700 -0.085 0.000 0.823 78 D N 2.403 122.540 120.400 -0.439 0.000 2.441 78 D HA 0.017 4.660 4.640 0.004 0.000 0.221 78 D C 0.931 176.899 176.300 -0.553 0.000 1.156 78 D CA -0.571 52.936 54.000 -0.821 0.000 0.896 78 D CB -0.118 40.302 40.800 -0.632 0.000 1.028 78 D HN 0.325 nan 8.370 nan 0.000 0.509 79 Y N 3.636 123.462 120.300 -0.791 0.000 2.207 79 Y HA -0.278 4.274 4.550 0.004 0.000 0.287 79 Y C 1.144 176.496 175.900 -0.912 0.000 1.156 79 Y CA 1.779 59.375 58.100 -0.840 0.000 1.182 79 Y CB -0.002 37.817 38.460 -1.068 0.000 0.979 79 Y HN 0.367 nan 8.280 nan 0.000 0.521 80 F N -0.168 119.503 119.950 -0.466 0.000 2.149 80 F HA -0.053 4.477 4.527 0.004 0.000 0.294 80 F C 2.253 177.824 175.800 -0.383 0.000 1.095 80 F CA 1.197 58.844 58.000 -0.588 0.000 1.276 80 F CB -0.501 38.167 39.000 -0.553 0.000 1.023 80 F HN -0.251 nan 8.300 nan 0.000 0.480 81 K N 0.283 120.663 120.400 -0.034 0.000 2.148 81 K HA -0.157 4.166 4.320 0.004 0.000 0.204 81 K C 1.906 178.527 176.600 0.034 0.000 1.050 81 K CA 1.113 57.482 56.287 0.137 0.000 0.942 81 K CB -0.315 32.253 32.500 0.113 0.000 0.724 81 K HN 0.402 nan 8.250 nan 0.000 0.446 82 Q N 0.084 119.795 119.800 -0.149 0.000 2.291 82 Q HA -0.045 4.298 4.340 0.004 0.000 0.205 82 Q C 1.779 177.659 176.000 -0.200 0.000 0.970 82 Q CA 0.897 56.610 55.803 -0.150 0.000 0.876 82 Q CB 0.170 28.779 28.738 -0.215 0.000 0.935 82 Q HN 0.165 nan 8.270 nan 0.000 0.455 83 S N 0.110 115.598 115.700 -0.354 0.000 2.453 83 S HA -0.001 4.471 4.470 0.004 0.000 0.231 83 S C 0.310 174.755 174.600 -0.258 0.000 1.005 83 S CA 0.352 58.338 58.200 -0.357 0.000 0.949 83 S CB -0.024 62.944 63.200 -0.385 0.000 0.774 83 S HN 0.199 nan 8.310 nan 0.000 0.510 84 F N 2.284 122.268 119.950 0.058 0.000 2.450 84 F HA 0.201 4.731 4.527 0.004 0.000 0.339 84 F C -0.900 174.913 175.800 0.022 0.000 1.146 84 F CA -2.062 55.968 58.000 0.050 0.000 1.267 84 F CB 0.279 39.315 39.000 0.061 0.000 1.178 84 F HN -0.040 nan 8.300 nan 0.000 0.585 85 P HA -0.051 nan 4.420 nan 0.000 0.236 85 P C 0.631 178.048 177.300 0.196 0.000 1.177 85 P CA 0.905 64.152 63.100 0.245 0.000 0.773 85 P CB 0.237 32.013 31.700 0.127 0.000 0.878 86 E N 0.565 120.827 120.200 0.103 0.000 2.085 86 E HA 0.056 4.409 4.350 0.004 0.000 0.194 86 E C 1.449 178.075 176.600 0.045 0.000 0.994 86 E CA 1.582 58.012 56.400 0.050 0.000 0.801 86 E CB -0.832 28.870 29.700 0.004 0.000 0.743 86 E HN 0.371 nan 8.360 nan 0.000 0.453 87 G N -0.845 107.952 108.800 -0.004 0.000 2.587 87 G HA2 -0.011 3.952 3.960 0.004 0.000 0.212 87 G HA3 -0.011 3.952 3.960 0.004 0.000 0.212 87 G C -0.431 174.443 174.900 -0.045 0.000 1.327 87 G CA -0.432 44.603 45.100 -0.109 0.000 0.898 87 G HN 0.463 nan 8.290 nan 0.000 0.551 88 F N -2.867 117.075 119.950 -0.013 0.000 2.858 88 F HA 0.868 5.398 4.527 0.004 0.000 0.319 88 F C -0.144 175.735 175.800 0.131 0.000 1.166 88 F CA -0.130 57.898 58.000 0.045 0.000 0.899 88 F CB 1.132 40.169 39.000 0.061 0.000 1.332 88 F HN 1.549 nan 8.300 nan 0.000 0.461 89 T N -1.468 113.373 114.554 0.479 0.000 2.883 89 T HA 0.795 5.147 4.350 0.004 0.000 0.296 89 T C -1.740 173.270 174.700 0.518 0.000 1.117 89 T CA -0.593 61.689 62.100 0.303 0.000 1.006 89 T CB 2.520 71.445 68.868 0.094 0.000 1.191 89 T HN 1.495 nan 8.240 nan 0.000 0.508 90 W N 0.878 122.313 121.300 0.226 0.000 3.296 90 W HA 0.689 5.351 4.660 0.004 0.000 0.314 90 W C -1.390 175.116 176.519 -0.022 0.000 1.238 90 W CA -0.957 56.444 57.345 0.093 0.000 1.193 90 W CB 0.990 30.527 29.460 0.128 0.000 1.383 90 W HN 1.062 nan 8.180 nan 0.000 0.545 91 E N 2.501 122.825 120.200 0.206 0.000 2.288 91 E HA 0.827 5.179 4.350 0.004 0.000 0.268 91 E C -1.285 175.409 176.600 0.156 0.000 0.885 91 E CA -1.164 55.289 56.400 0.088 0.000 0.767 91 E CB 3.614 33.321 29.700 0.012 0.000 1.220 91 E HN 0.564 nan 8.360 nan 0.000 0.427 92 R N 0.933 121.520 120.500 0.145 0.000 2.664 92 R HA 0.361 4.703 4.340 0.004 0.000 0.266 92 R C -1.720 174.631 176.300 0.086 0.000 1.046 92 R CA -0.406 55.762 56.100 0.114 0.000 0.885 92 R CB 2.514 32.945 30.300 0.218 0.000 1.254 92 R HN 0.662 nan 8.270 nan 0.000 0.465 93 T N 1.808 116.385 114.554 0.039 0.000 2.848 93 T HA 0.396 4.748 4.350 0.004 0.000 0.285 93 T C -1.129 173.580 174.700 0.015 0.000 0.995 93 T CA -0.359 61.777 62.100 0.060 0.000 0.970 93 T CB 1.785 70.693 68.868 0.067 0.000 0.976 93 T HN 0.472 nan 8.240 nan 0.000 0.441 94 T N 3.643 118.226 114.554 0.049 0.000 2.770 94 T HA 0.555 4.907 4.350 0.004 0.000 0.283 94 T C -0.273 174.374 174.700 -0.089 0.000 0.988 94 T CA -0.446 61.630 62.100 -0.040 0.000 0.957 94 T CB 0.265 69.139 68.868 0.010 0.000 0.930 94 T HN 0.315 nan 8.240 nan 0.000 0.443 95 I N 3.944 124.384 120.570 -0.217 0.000 2.328 95 I HA 0.332 4.504 4.170 0.004 0.000 0.287 95 I C -0.479 175.441 176.117 -0.329 0.000 1.012 95 I CA -0.659 60.422 61.300 -0.366 0.000 1.195 95 I CB 0.445 38.257 38.000 -0.313 0.000 1.350 95 I HN 0.538 nan 8.210 nan 0.000 0.464 96 Y N 4.042 124.136 120.300 -0.342 0.000 2.304 96 Y HA 0.120 4.672 4.550 0.004 0.000 0.327 96 Y C 1.738 177.528 175.900 -0.182 0.000 1.209 96 Y CA -0.381 57.607 58.100 -0.187 0.000 1.299 96 Y CB 0.835 39.177 38.460 -0.197 0.000 1.249 96 Y HN 0.682 nan 8.280 nan 0.000 0.519 97 E N -0.170 120.059 120.200 0.049 0.000 2.333 97 E HA -0.194 4.158 4.350 0.004 0.000 0.198 97 E C 0.117 176.726 176.600 0.016 0.000 1.007 97 E CA 1.430 57.842 56.400 0.019 0.000 0.845 97 E CB -0.159 29.563 29.700 0.037 0.000 0.766 97 E HN 0.725 nan 8.360 nan 0.000 0.507 98 D N -0.308 120.109 120.400 0.027 0.000 2.427 98 D HA 0.141 4.784 4.640 0.004 0.000 0.224 98 D C 1.163 177.442 176.300 -0.035 0.000 1.157 98 D CA 0.182 54.184 54.000 0.004 0.000 0.828 98 D CB 0.419 41.229 40.800 0.017 0.000 0.974 98 D HN 0.320 nan 8.370 nan 0.000 0.498 99 G N -0.571 108.186 108.800 -0.072 0.000 2.175 99 G HA2 -0.155 3.808 3.960 0.004 0.000 0.244 99 G HA3 -0.155 3.808 3.960 0.004 0.000 0.244 99 G C 0.492 175.305 174.900 -0.146 0.000 0.982 99 G CA -0.006 45.057 45.100 -0.061 0.000 0.641 99 G HN 0.822 nan 8.290 nan 0.000 0.527 100 A N -0.336 122.272 122.820 -0.353 0.000 2.371 100 A HA 0.757 5.079 4.320 0.004 0.000 0.257 100 A C -0.506 176.735 177.584 -0.571 0.000 1.089 100 A CA 0.022 51.638 52.037 -0.702 0.000 0.794 100 A CB 0.478 18.478 19.000 -1.667 0.000 1.029 100 A HN 0.785 nan 8.150 nan 0.000 0.488 101 Y N 0.043 120.117 120.300 -0.377 0.000 2.442 101 Y HA 0.609 5.161 4.550 0.004 0.000 0.344 101 Y C -0.368 175.547 175.900 0.024 0.000 0.976 101 Y CA -0.568 57.482 58.100 -0.084 0.000 1.040 101 Y CB 2.308 40.742 38.460 -0.042 0.000 1.228 101 Y HN 0.661 nan 8.280 nan 0.000 0.451 102 L N 2.851 124.245 121.223 0.286 0.000 2.482 102 L HA 0.620 4.962 4.340 0.004 0.000 0.269 102 L C -1.203 175.800 176.870 0.222 0.000 0.967 102 L CA -0.161 54.863 54.840 0.307 0.000 0.851 102 L CB 1.518 43.835 42.059 0.430 0.000 1.242 102 L HN 0.646 nan 8.230 nan 0.000 0.404 103 T N 2.275 116.931 114.554 0.171 0.000 2.824 103 T HA 0.605 4.957 4.350 0.004 0.000 0.280 103 T C -0.427 174.325 174.700 0.087 0.000 0.995 103 T CA -0.309 61.861 62.100 0.116 0.000 1.009 103 T CB 1.568 70.484 68.868 0.079 0.000 0.955 103 T HN 0.570 nan 8.240 nan 0.000 0.452 104 T N 2.920 117.516 114.554 0.071 0.000 2.876 104 T HA 0.596 4.949 4.350 0.004 0.000 0.289 104 T C -0.902 173.719 174.700 -0.132 0.000 1.014 104 T CA -0.849 61.246 62.100 -0.008 0.000 0.986 104 T CB 1.930 70.832 68.868 0.056 0.000 1.021 104 T HN 0.476 nan 8.240 nan 0.000 0.458 105 Q N 2.153 121.811 119.800 -0.236 0.000 2.321 105 Q HA 0.537 4.879 4.340 0.004 0.000 0.270 105 Q C -1.377 174.343 176.000 -0.466 0.000 1.032 105 Q CA -0.579 55.049 55.803 -0.291 0.000 0.784 105 Q CB 1.547 30.192 28.738 -0.155 0.000 1.264 105 Q HN 0.552 nan 8.270 nan 0.000 0.448 106 Q N 2.649 122.021 119.800 -0.714 0.000 2.397 106 Q HA 0.414 4.756 4.340 0.004 0.000 0.275 106 Q C -1.603 174.122 176.000 -0.459 0.000 1.090 106 Q CA -0.442 54.904 55.803 -0.762 0.000 0.809 106 Q CB 2.184 29.989 28.738 -1.554 0.000 1.362 106 Q HN 0.907 nan 8.270 nan 0.000 0.431 107 E N 1.677 121.730 120.200 -0.245 0.000 2.210 107 E HA 0.488 4.840 4.350 0.004 0.000 0.266 107 E C -1.422 175.132 176.600 -0.077 0.000 0.883 107 E CA -0.377 55.947 56.400 -0.127 0.000 0.761 107 E CB 1.722 31.378 29.700 -0.074 0.000 1.156 107 E HN 0.486 nan 8.360 nan 0.000 0.412 108 T N 4.631 119.078 114.554 -0.177 0.000 2.786 108 T HA 0.352 4.705 4.350 0.004 0.000 0.283 108 T C -0.764 173.854 174.700 -0.136 0.000 0.992 108 T CA -0.761 61.240 62.100 -0.165 0.000 0.954 108 T CB 0.886 69.374 68.868 -0.635 0.000 0.934 108 T HN 0.462 nan 8.240 nan 0.000 0.440 109 K N 2.783 123.206 120.400 0.038 0.000 2.395 109 K HA 0.717 5.040 4.320 0.004 0.000 0.247 109 K C -1.356 175.295 176.600 0.085 0.000 0.973 109 K CA -1.108 55.220 56.287 0.068 0.000 0.828 109 K CB 1.961 34.482 32.500 0.035 0.000 1.272 109 K HN 0.391 nan 8.250 nan 0.000 0.439 110 L N 2.645 123.917 121.223 0.082 0.000 2.318 110 L HA 0.338 4.680 4.340 0.004 0.000 0.277 110 L C -1.433 175.412 176.870 -0.042 0.000 1.008 110 L CA -0.703 54.097 54.840 -0.067 0.000 0.846 110 L CB 1.305 43.224 42.059 -0.234 0.000 1.220 110 L HN 0.770 nan 8.230 nan 0.000 0.423 111 D N 4.486 124.855 120.400 -0.052 0.000 2.454 111 D HA 0.474 5.116 4.640 0.004 0.000 0.225 111 D C 0.789 177.061 176.300 -0.047 0.000 1.081 111 D CA 0.585 54.565 54.000 -0.033 0.000 0.864 111 D CB 1.674 42.464 40.800 -0.017 0.000 1.040 111 D HN 0.793 nan 8.370 nan 0.000 0.517 112 G N 4.044 112.818 108.800 -0.044 0.000 2.596 112 G HA2 -0.388 3.574 3.960 0.004 0.000 0.304 112 G HA3 -0.388 3.574 3.960 0.004 0.000 0.304 112 G C 0.832 175.691 174.900 -0.068 0.000 1.189 112 G CA 0.524 45.597 45.100 -0.044 0.000 0.986 112 G HN 0.560 nan 8.290 nan 0.000 0.548 113 N N 0.565 119.229 118.700 -0.061 0.000 2.322 113 N HA 0.225 4.968 4.740 0.004 0.000 0.194 113 N C 0.254 175.710 175.510 -0.091 0.000 1.126 113 N CA 0.931 53.938 53.050 -0.072 0.000 0.845 113 N CB -0.164 38.294 38.487 -0.048 0.000 0.976 113 N HN 0.860 nan 8.380 nan 0.000 0.475 114 C N 1.436 120.679 119.300 -0.096 0.000 2.319 114 C HA 0.540 5.003 4.460 0.004 0.000 0.323 114 C C -0.057 174.848 174.990 -0.142 0.000 1.277 114 C CA -1.155 57.796 59.018 -0.112 0.000 1.517 114 C CB -0.822 26.870 27.740 -0.080 0.000 2.206 114 C HN 0.381 nan 8.230 nan 0.000 0.486 115 L N 6.407 127.513 121.223 -0.195 0.000 2.319 115 L HA 0.468 4.810 4.340 0.004 0.000 0.280 115 L C -0.185 176.500 176.870 -0.308 0.000 1.099 115 L CA -0.106 54.603 54.840 -0.218 0.000 0.828 115 L CB 1.181 43.109 42.059 -0.219 0.000 1.150 115 L HN 0.414 nan 8.230 nan 0.000 0.442 116 V N 4.478 124.302 119.914 -0.150 0.000 2.417 116 V HA 0.347 4.470 4.120 0.004 0.000 0.291 116 V C -0.599 175.560 176.094 0.108 0.000 1.024 116 V CA -0.528 61.729 62.300 -0.072 0.000 0.861 116 V CB 1.375 33.233 31.823 0.058 0.000 0.985 116 V HN 0.435 nan 8.190 nan 0.000 0.436 117 Y N 3.460 123.819 120.300 0.098 0.000 2.331 117 Y HA 0.478 5.030 4.550 0.004 0.000 0.338 117 Y C 0.492 176.467 175.900 0.126 0.000 0.976 117 Y CA -0.979 57.173 58.100 0.086 0.000 1.137 117 Y CB 1.576 40.094 38.460 0.096 0.000 1.172 117 Y HN 0.522 nan 8.280 nan 0.000 0.478 118 N N 5.300 124.128 118.700 0.213 0.000 2.479 118 N HA 0.446 5.188 4.740 0.004 0.000 0.261 118 N C -1.165 174.355 175.510 0.018 0.000 0.979 118 N CA -0.303 52.827 53.050 0.134 0.000 0.930 118 N CB 1.885 40.403 38.487 0.053 0.000 1.172 118 N HN 0.594 nan 8.380 nan 0.000 0.499 119 I N 1.828 122.422 120.570 0.040 0.000 2.474 119 I HA 0.363 4.536 4.170 0.004 0.000 0.294 119 I C -0.065 176.032 176.117 -0.033 0.000 1.005 119 I CA -0.739 60.535 61.300 -0.044 0.000 1.113 119 I CB 1.547 39.556 38.000 0.015 0.000 1.289 119 I HN -0.055 nan 8.210 nan 0.000 0.436 120 K N 6.857 127.207 120.400 -0.083 0.000 2.397 120 K HA 0.707 5.030 4.320 0.004 0.000 0.253 120 K C -1.072 175.500 176.600 -0.047 0.000 0.932 120 K CA -0.497 55.753 56.287 -0.062 0.000 0.795 120 K CB 2.628 35.087 32.500 -0.068 0.000 1.159 120 K HN 0.523 nan 8.250 nan 0.000 0.424 121 I N 3.044 123.596 120.570 -0.029 0.000 2.686 121 I HA 0.440 4.613 4.170 0.004 0.000 0.295 121 I C -0.936 175.196 176.117 0.024 0.000 1.114 121 I CA -0.913 60.403 61.300 0.026 0.000 1.038 121 I CB 2.136 40.204 38.000 0.114 0.000 1.238 121 I HN 0.245 nan 8.210 nan 0.000 0.420 122 L N 4.455 125.720 121.223 0.071 0.000 2.439 122 L HA 0.695 5.038 4.340 0.004 0.000 0.270 122 L C -0.241 176.719 176.870 0.150 0.000 0.972 122 L CA -0.446 54.445 54.840 0.085 0.000 0.836 122 L CB 2.052 44.144 42.059 0.055 0.000 1.255 122 L HN 0.703 nan 8.230 nan 0.000 0.404 123 G N 1.490 110.404 108.800 0.189 0.000 2.482 123 G HA2 0.728 4.691 3.960 0.004 0.000 0.317 123 G HA3 0.728 4.691 3.960 0.004 0.000 0.317 123 G C -0.924 174.156 174.900 0.300 0.000 1.241 123 G CA -0.540 44.749 45.100 0.315 0.000 0.967 123 G HN 0.829 nan 8.290 nan 0.000 0.482 124 C N -0.473 119.014 119.300 0.311 0.000 3.311 124 C HA 0.698 5.160 4.460 0.004 0.000 0.325 124 C C 0.526 175.581 174.990 0.110 0.000 1.352 124 C CA -0.955 58.190 59.018 0.211 0.000 1.308 124 C CB 0.565 28.376 27.740 0.119 0.000 1.619 124 C HN 1.054 nan 8.230 nan 0.000 0.469 125 N N -0.896 117.872 118.700 0.113 0.000 2.741 125 N HA -0.184 4.558 4.740 0.004 0.000 0.251 125 N C -0.915 174.585 175.510 -0.017 0.000 1.112 125 N CA 0.774 53.856 53.050 0.054 0.000 0.750 125 N CB -1.143 37.384 38.487 0.067 0.000 1.119 125 N HN 0.712 nan 8.380 nan 0.000 0.561 126 F N 2.092 122.028 119.950 -0.024 0.000 2.504 126 F HA 0.194 4.723 4.527 0.004 0.000 0.369 126 F C -1.305 174.469 175.800 -0.044 0.000 1.082 126 F CA -1.625 56.323 58.000 -0.086 0.000 1.216 126 F CB 0.301 39.202 39.000 -0.167 0.000 1.108 126 F HN -0.090 nan 8.300 nan 0.000 0.554 127 P HA 0.016 nan 4.420 nan 0.000 0.267 127 P C -2.098 175.249 177.300 0.079 0.000 1.205 127 P CA -1.207 61.936 63.100 0.071 0.000 0.765 127 P CB 0.706 32.430 31.700 0.040 0.000 0.828 128 P HA -0.128 nan 4.420 nan 0.000 0.220 128 P C 0.555 177.878 177.300 0.039 0.000 1.148 128 P CA 1.420 64.553 63.100 0.055 0.000 0.803 128 P CB 0.105 31.835 31.700 0.049 0.000 0.782 129 N N -0.541 118.180 118.700 0.034 0.000 2.235 129 N HA 0.148 4.891 4.740 0.004 0.000 0.209 129 N C 1.024 176.547 175.510 0.022 0.000 1.122 129 N CA -0.415 52.650 53.050 0.024 0.000 0.845 129 N CB 0.372 38.871 38.487 0.020 0.000 1.004 129 N HN 0.107 nan 8.380 nan 0.000 0.499 130 G N 1.544 110.362 108.800 0.030 0.000 2.599 130 G HA2 0.115 4.078 3.960 0.004 0.000 0.264 130 G HA3 0.115 4.078 3.960 0.004 0.000 0.264 130 G C -1.266 173.643 174.900 0.015 0.000 1.200 130 G CA -0.895 44.222 45.100 0.028 0.000 0.896 130 G HN -0.081 nan 8.290 nan 0.000 0.536 131 P HA -0.072 nan 4.420 nan 0.000 0.218 131 P C 1.184 178.468 177.300 -0.027 0.000 1.149 131 P CA 0.385 63.475 63.100 -0.017 0.000 0.817 131 P CB 0.086 31.769 31.700 -0.028 0.000 0.785 135 K N 1.044 121.435 120.400 -0.015 0.000 3.148 135 K HA -0.228 4.094 4.320 0.004 0.000 0.267 135 K C 0.313 176.896 176.600 -0.029 0.000 0.996 135 K CA 1.029 57.304 56.287 -0.021 0.000 0.737 135 K CB -0.938 31.549 32.500 -0.020 0.000 1.308 135 K HN 0.198 nan 8.250 nan 0.000 0.470 136 K N 0.081 120.459 120.400 -0.038 0.000 2.374 136 K HA -0.007 4.315 4.320 0.004 0.000 0.196 136 K C 0.874 177.433 176.600 -0.068 0.000 1.023 136 K CA 0.656 56.916 56.287 -0.045 0.000 1.103 136 K CB 0.483 32.959 32.500 -0.039 0.000 0.848 136 K HN 0.476 nan 8.250 nan 0.000 0.528 137 T N -0.916 113.587 114.554 -0.085 0.000 2.882 137 T HA 0.156 4.509 4.350 0.004 0.000 0.287 137 T C 0.412 175.046 174.700 -0.110 0.000 1.014 137 T CA -0.585 61.436 62.100 -0.131 0.000 1.049 137 T CB 1.244 69.993 68.868 -0.198 0.000 1.001 137 T HN 0.046 nan 8.240 nan 0.000 0.525 138 Q N 0.654 120.374 119.800 -0.133 0.000 2.215 138 Q HA 0.470 4.813 4.340 0.004 0.000 0.337 138 Q C 0.501 176.451 176.000 -0.084 0.000 0.887 138 Q CA -0.497 55.255 55.803 -0.085 0.000 1.134 138 Q CB 0.779 29.474 28.738 -0.072 0.000 1.303 138 Q HN 1.290 nan 8.270 nan 0.000 0.421 139 G N 0.395 109.109 108.800 -0.143 0.000 2.746 139 G HA2 -0.219 3.743 3.960 0.004 0.000 0.685 139 G HA3 -0.219 3.743 3.960 0.004 0.000 0.685 139 G C -1.145 173.649 174.900 -0.177 0.000 1.350 139 G CA -1.059 43.972 45.100 -0.116 0.000 0.837 139 G HN 0.246 nan 8.290 nan 0.000 0.564 140 W N 0.127 121.451 121.300 0.041 0.000 2.303 140 W HA 0.615 5.277 4.660 0.003 0.000 0.334 140 W C 0.631 177.163 176.519 0.021 0.000 1.197 140 W CA -0.221 57.144 57.345 0.034 0.000 1.262 140 W CB 0.969 30.429 29.460 -0.000 0.000 1.153 140 W HN 0.792 nan 8.180 nan 0.000 0.596 141 E N 3.309 123.706 120.200 0.327 0.000 2.319 141 E HA 0.288 4.640 4.350 0.004 0.000 0.268 141 E C -1.972 174.697 176.600 0.114 0.000 1.050 141 E CA -1.896 54.618 56.400 0.190 0.000 0.878 141 E CB 0.402 30.208 29.700 0.177 0.000 1.066 141 E HN -0.029 nan 8.360 nan 0.000 0.406 142 P HA 0.023 nan 4.420 nan 0.000 0.270 142 P C -0.479 176.806 177.300 -0.024 0.000 1.227 142 P CA -0.289 62.792 63.100 -0.032 0.000 0.788 142 P CB 0.311 31.999 31.700 -0.020 0.000 0.926 143 C N -0.947 118.327 119.300 -0.044 0.000 3.323 143 C HA 0.757 5.220 4.460 0.004 0.000 0.324 143 C C -0.662 174.331 174.990 0.005 0.000 1.428 143 C CA -0.824 58.183 59.018 -0.018 0.000 1.368 143 C CB 1.332 29.053 27.740 -0.032 0.000 1.731 143 C HN 0.793 nan 8.230 nan 0.000 0.455 144 C N 1.712 121.017 119.300 0.008 0.000 2.364 144 C HA 0.753 5.215 4.460 0.004 0.000 0.324 144 C C -0.184 174.841 174.990 0.058 0.000 1.234 144 C CA 0.214 59.251 59.018 0.031 0.000 1.417 144 C CB 0.066 27.811 27.740 0.008 0.000 2.101 144 C HN 1.109 nan 8.230 nan 0.000 0.466 148 Y N -1.927 118.147 120.300 -0.376 0.000 2.558 148 Y HA 0.545 5.097 4.550 0.004 0.000 0.333 148 Y C -0.437 175.403 175.900 -0.099 0.000 1.125 148 Y CA -1.196 56.816 58.100 -0.147 0.000 1.039 148 Y CB 1.073 39.574 38.460 0.067 0.000 1.331 148 Y HN 0.544 nan 8.280 nan 0.000 0.456 149 T N 0.507 115.095 114.554 0.056 0.000 2.904 149 T HA 0.696 5.048 4.350 0.004 0.000 0.290 149 T C -0.463 174.295 174.700 0.097 0.000 1.018 149 T CA -0.654 61.432 62.100 -0.023 0.000 1.075 149 T CB 1.662 70.517 68.868 -0.021 0.000 0.986 149 T HN 1.018 nan 8.240 nan 0.000 0.523 150 R N 1.260 121.778 120.500 0.031 0.000 2.560 150 R HA 0.264 4.606 4.340 0.004 0.000 0.267 150 R C -1.359 174.956 176.300 0.024 0.000 1.150 150 R CA -0.367 55.774 56.100 0.069 0.000 0.997 150 R CB 0.841 31.223 30.300 0.136 0.000 1.250 150 R HN 0.823 nan 8.270 nan 0.000 0.433 151 D N 3.323 123.740 120.400 0.028 0.000 2.723 151 D HA -0.180 4.462 4.640 0.004 0.000 0.236 151 D C 0.683 176.992 176.300 0.016 0.000 1.138 151 D CA 2.086 56.098 54.000 0.020 0.000 0.676 151 D CB -0.950 39.862 40.800 0.020 0.000 1.069 151 D HN 1.105 nan 8.370 nan 0.000 0.430 152 G N -1.993 106.815 108.800 0.013 0.000 2.168 152 G HA2 -0.236 3.727 3.960 0.004 0.000 0.263 152 G HA3 -0.236 3.727 3.960 0.004 0.000 0.263 152 G C 0.484 175.398 174.900 0.023 0.000 0.977 152 G CA 1.265 46.377 45.100 0.021 0.000 0.659 152 G HN 1.277 nan 8.290 nan 0.000 0.533 153 V N -3.114 116.786 119.914 -0.024 0.000 3.155 153 V HA 0.918 5.041 4.120 0.004 0.000 0.313 153 V C -0.021 175.909 176.094 -0.274 0.000 1.162 153 V CA -1.515 60.739 62.300 -0.077 0.000 1.048 153 V CB 2.084 33.899 31.823 -0.013 0.000 1.092 153 V HN 0.782 nan 8.190 nan 0.000 0.447 154 L N 1.620 122.520 121.223 -0.538 0.000 2.282 154 L HA 0.753 5.096 4.340 0.004 0.000 0.288 154 L C -0.243 176.447 176.870 -0.301 0.000 1.033 154 L CA 0.297 54.780 54.840 -0.595 0.000 0.807 154 L CB 0.564 41.944 42.059 -1.131 0.000 1.209 154 L HN 0.991 nan 8.230 nan 0.000 0.423 155 C N 2.944 121.978 119.300 -0.443 0.000 2.399 155 C HA 0.976 5.438 4.460 0.004 0.000 0.348 155 C C 0.570 175.189 174.990 -0.618 0.000 1.183 155 C CA -0.432 58.266 59.018 -0.532 0.000 2.023 155 C CB 1.004 28.302 27.740 -0.736 0.000 2.361 155 C HN 0.992 nan 8.230 nan 0.000 0.521 156 G N 0.872 109.451 108.800 -0.367 0.000 2.696 156 G HA2 0.662 4.624 3.960 0.004 0.000 0.295 156 G HA3 0.662 4.624 3.960 0.004 0.000 0.295 156 G C -2.083 172.770 174.900 -0.079 0.000 1.398 156 G CA -0.242 44.741 45.100 -0.195 0.000 0.920 156 G HN 0.689 nan 8.290 nan 0.000 0.492 157 Q N -0.042 119.777 119.800 0.031 0.000 2.289 157 Q HA 0.631 4.974 4.340 0.004 0.000 0.270 157 Q C -1.342 174.718 176.000 0.100 0.000 1.038 157 Q CA -0.714 55.171 55.803 0.137 0.000 0.812 157 Q CB 2.959 31.868 28.738 0.286 0.000 1.300 157 Q HN 0.541 nan 8.270 nan 0.000 0.427 158 T N 1.534 116.149 114.554 0.101 0.000 2.912 158 T HA 0.545 4.897 4.350 0.004 0.000 0.299 158 T C -1.064 173.649 174.700 0.022 0.000 1.052 158 T CA -0.606 61.514 62.100 0.033 0.000 0.996 158 T CB 1.469 70.320 68.868 -0.027 0.000 1.070 158 T HN 0.211 nan 8.240 nan 0.000 0.465 162 L N 2.555 123.842 121.223 0.107 0.000 2.276 162 L HA 0.380 4.723 4.340 0.004 0.000 0.286 162 L C 0.293 177.080 176.870 -0.138 0.000 1.061 162 L CA -0.564 54.106 54.840 -0.283 0.000 0.807 162 L CB 1.438 43.155 42.059 -0.570 0.000 1.177 162 L HN 0.742 nan 8.230 nan 0.000 0.429 163 K N 2.150 122.427 120.400 -0.205 0.000 2.350 163 K HA 0.296 4.619 4.320 0.004 0.000 0.279 163 K C -0.798 175.634 176.600 -0.279 0.000 1.027 163 K CA -0.324 55.738 56.287 -0.374 0.000 0.969 163 K CB 0.812 33.167 32.500 -0.242 0.000 0.954 163 K HN 0.493 nan 8.250 nan 0.000 0.474 164 C N 1.599 120.728 119.300 -0.285 0.000 2.454 164 C HA 0.437 4.900 4.460 0.004 0.000 0.336 164 C C 1.903 176.811 174.990 -0.135 0.000 1.189 164 C CA -0.633 58.284 59.018 -0.169 0.000 1.877 164 C CB 1.213 28.878 27.740 -0.125 0.000 2.348 164 C HN 0.999 nan 8.230 nan 0.000 0.508 165 A N 1.641 124.406 122.820 -0.092 0.000 1.917 165 A HA -0.199 4.124 4.320 0.004 0.000 0.219 165 A C 1.618 179.166 177.584 -0.060 0.000 1.182 165 A CA 2.494 54.490 52.037 -0.067 0.000 0.633 165 A CB -0.537 18.434 19.000 -0.049 0.000 0.819 165 A HN 0.974 nan 8.150 nan 0.000 0.448 166 D N -1.972 118.395 120.400 -0.055 0.000 2.338 166 D HA 0.284 4.926 4.640 0.004 0.000 0.239 166 D C 1.127 177.400 176.300 -0.044 0.000 1.095 166 D CA 0.990 54.965 54.000 -0.041 0.000 0.888 166 D CB -0.684 40.099 40.800 -0.029 0.000 0.899 166 D HN 0.853 nan 8.370 nan 0.000 0.525 167 G N -0.433 108.324 108.800 -0.072 0.000 2.217 167 G HA2 -0.290 3.673 3.960 0.004 0.000 0.246 167 G HA3 -0.290 3.673 3.960 0.004 0.000 0.246 167 G C 0.355 175.205 174.900 -0.083 0.000 0.990 167 G CA -0.036 45.023 45.100 -0.070 0.000 0.627 167 G HN 0.444 nan 8.290 nan 0.000 0.522 168 N N 0.505 119.156 118.700 -0.082 0.000 2.408 168 N HA 0.426 5.168 4.740 0.004 0.000 0.260 168 N C -0.458 174.961 175.510 -0.152 0.000 1.242 168 N CA 0.109 53.135 53.050 -0.040 0.000 0.959 168 N CB 0.298 38.780 38.487 -0.009 0.000 1.201 168 N HN 0.369 nan 8.380 nan 0.000 0.511 169 H N 0.499 119.569 119.070 0.000 0.000 2.637 169 H HA 0.322 4.880 4.556 0.004 0.000 0.363 169 H C -0.805 174.532 175.328 0.015 0.000 1.131 169 H CA -0.641 55.409 56.048 0.002 0.000 1.183 169 H CB 2.322 32.093 29.762 0.014 0.000 1.637 169 H HN 0.250 nan 8.280 nan 0.000 0.531 170 L N 3.200 124.499 121.223 0.125 0.000 2.280 170 L HA 0.271 4.614 4.340 0.004 0.000 0.287 170 L C 0.235 177.206 176.870 0.168 0.000 1.023 170 L CA -0.309 54.604 54.840 0.123 0.000 0.819 170 L CB 1.100 43.218 42.059 0.099 0.000 1.212 170 L HN 0.692 nan 8.230 nan 0.000 0.420 171 T N 1.856 116.494 114.554 0.141 0.000 2.929 171 T HA 0.774 5.127 4.350 0.004 0.000 0.284 171 T C 0.031 174.752 174.700 0.036 0.000 1.014 171 T CA -0.357 61.808 62.100 0.109 0.000 1.051 171 T CB 1.257 70.158 68.868 0.056 0.000 1.028 171 T HN 0.932 nan 8.240 nan 0.000 0.485 172 C N 0.986 120.263 119.300 -0.038 0.000 3.236 172 C HA 0.840 5.302 4.460 0.004 0.000 0.312 172 C C -1.073 173.865 174.990 -0.087 0.000 1.374 172 C CA -0.995 57.889 59.018 -0.224 0.000 1.455 172 C CB 0.791 28.097 27.740 -0.724 0.000 1.834 172 C HN 1.161 nan 8.230 nan 0.000 0.460 173 H N 0.949 119.889 119.070 -0.217 0.000 2.646 173 H HA 0.778 5.336 4.556 0.004 0.000 0.328 173 H C -1.592 173.656 175.328 -0.132 0.000 0.998 173 H CA -0.907 55.061 56.048 -0.134 0.000 1.225 173 H CB 0.994 30.703 29.762 -0.089 0.000 1.457 173 H HN 0.682 nan 8.280 nan 0.000 0.505 174 L N 5.772 127.083 121.223 0.146 0.000 2.275 174 L HA 0.500 4.842 4.340 0.004 0.000 0.288 174 L C 0.227 177.061 176.870 -0.060 0.000 1.046 174 L CA -0.150 54.669 54.840 -0.036 0.000 0.805 174 L CB 1.058 43.072 42.059 -0.075 0.000 1.193 174 L HN 0.540 nan 8.230 nan 0.000 0.426 175 R N 2.131 122.542 120.500 -0.149 0.000 2.388 175 R HA 0.694 5.037 4.340 0.004 0.000 0.314 175 R C -0.959 175.266 176.300 -0.125 0.000 0.959 175 R CA -0.535 55.483 56.100 -0.137 0.000 0.851 175 R CB 1.697 31.879 30.300 -0.198 0.000 1.168 175 R HN 0.541 nan 8.270 nan 0.000 0.472 176 T N 0.796 115.243 114.554 -0.179 0.000 2.908 176 T HA 0.467 4.820 4.350 0.004 0.000 0.290 176 T C -0.329 174.143 174.700 -0.380 0.000 1.034 176 T CA -0.640 61.270 62.100 -0.316 0.000 1.010 176 T CB 2.200 70.716 68.868 -0.586 0.000 1.068 176 T HN 0.300 nan 8.240 nan 0.000 0.481 177 T N 2.358 116.689 114.554 -0.372 0.000 2.840 177 T HA 0.478 4.831 4.350 0.004 0.000 0.287 177 T C -1.292 173.257 174.700 -0.252 0.000 0.991 177 T CA -0.503 61.442 62.100 -0.259 0.000 0.964 177 T CB 0.291 69.101 68.868 -0.095 0.000 0.954 177 T HN 0.432 nan 8.240 nan 0.000 0.438 178 Y N 2.243 122.565 120.300 0.037 0.000 2.330 178 Y HA 0.551 5.104 4.550 0.005 0.000 0.336 178 Y C 0.981 177.008 175.900 0.213 0.000 1.036 178 Y CA -1.020 57.197 58.100 0.197 0.000 1.125 178 Y CB 1.136 39.707 38.460 0.185 0.000 1.194 178 Y HN 0.301 nan 8.280 nan 0.000 0.469 179 R N 1.968 122.737 120.500 0.450 0.000 2.371 179 R HA 0.328 4.670 4.340 0.004 0.000 0.312 179 R C -0.471 176.024 176.300 0.325 0.000 0.980 179 R CA -0.577 55.729 56.100 0.344 0.000 0.867 179 R CB 1.714 32.140 30.300 0.211 0.000 1.163 179 R HN 0.619 nan 8.270 nan 0.000 0.492 180 S N 1.421 117.246 115.700 0.208 0.000 2.579 180 S HA 0.065 4.538 4.470 0.004 0.000 0.275 180 S C 0.829 175.443 174.600 0.023 0.000 1.345 180 S CA -0.118 58.049 58.200 -0.054 0.000 1.031 180 S CB 0.680 63.573 63.200 -0.512 0.000 0.892 180 S HN 0.586 nan 8.310 nan 0.000 0.529 181 K N 1.501 121.908 120.400 0.012 0.000 2.374 181 K HA 0.155 4.477 4.320 0.004 0.000 0.196 181 K C 0.455 177.044 176.600 -0.019 0.000 1.023 181 K CA 0.025 56.320 56.287 0.013 0.000 1.103 181 K CB 0.211 32.724 32.500 0.021 0.000 0.848 181 K HN 0.445 nan 8.250 nan 0.000 0.528 182 K N 1.353 121.714 120.400 -0.064 0.000 2.185 182 K HA 0.260 4.583 4.320 0.004 0.000 0.271 182 K C -0.504 176.065 176.600 -0.051 0.000 1.013 182 K CA -0.345 55.902 56.287 -0.067 0.000 0.943 182 K CB 0.955 33.384 32.500 -0.118 0.000 0.998 182 K HN -0.008 nan 8.250 nan 0.000 0.468 183 A N 2.578 125.378 122.820 -0.032 0.000 2.520 183 A HA 0.195 4.518 4.320 0.004 0.000 0.245 183 A C 1.161 178.731 177.584 -0.023 0.000 1.072 183 A CA 0.681 52.707 52.037 -0.018 0.000 0.761 183 A CB 0.340 19.333 19.000 -0.011 0.000 1.004 183 A HN 0.947 nan 8.150 nan 0.000 0.499 184 A N 2.845 125.661 122.820 -0.008 0.000 1.997 184 A HA -0.201 4.121 4.320 0.004 0.000 0.221 184 A C 1.930 179.512 177.584 -0.005 0.000 1.172 184 A CA 2.060 54.098 52.037 0.001 0.000 0.645 184 A CB -0.420 18.590 19.000 0.017 0.000 0.813 184 A HN 0.876 nan 8.150 nan 0.000 0.454 185 K N -0.680 119.717 120.400 -0.005 0.000 2.362 185 K HA 0.066 4.389 4.320 0.004 0.000 0.200 185 K C 1.564 178.157 176.600 -0.012 0.000 1.046 185 K CA 0.788 57.071 56.287 -0.005 0.000 0.952 185 K CB -0.151 32.347 32.500 -0.003 0.000 0.753 185 K HN 0.459 nan 8.250 nan 0.000 0.466 186 A N 0.567 123.374 122.820 -0.022 0.000 2.387 186 A HA 0.164 4.487 4.320 0.004 0.000 0.234 186 A C 0.111 177.667 177.584 -0.047 0.000 1.253 186 A CA -0.031 51.989 52.037 -0.029 0.000 0.894 186 A CB 0.333 19.315 19.000 -0.030 0.000 0.963 186 A HN -0.011 nan 8.150 nan 0.000 0.508 187 L N -0.245 120.949 121.223 -0.049 0.000 2.334 187 L HA 0.653 4.995 4.340 0.004 0.000 0.276 187 L C 0.560 177.409 176.870 -0.034 0.000 1.014 187 L CA -0.043 54.756 54.840 -0.067 0.000 0.815 187 L CB 0.746 42.749 42.059 -0.093 0.000 1.268 187 L HN 0.457 nan 8.230 nan 0.000 0.428 191 P HA 0.322 nan 4.420 nan 0.000 0.279 191 P C -0.345 177.167 177.300 0.353 0.000 1.282 191 P CA -0.487 62.748 63.100 0.225 0.000 0.788 191 P CB 0.693 32.535 31.700 0.237 0.000 1.139 192 F N 2.075 122.128 119.950 0.171 0.000 2.607 192 F HA 0.113 4.642 4.527 0.004 0.000 0.374 192 F C 0.904 176.811 175.800 0.177 0.000 1.104 192 F CA 1.115 59.175 58.000 0.100 0.000 1.296 192 F CB 0.202 39.196 39.000 -0.011 0.000 1.085 192 F HN 0.439 nan 8.300 nan 0.000 0.584 193 H N 3.104 121.767 119.070 -0.679 0.000 2.902 193 H HA 0.409 4.968 4.556 0.004 0.000 0.297 193 H C -1.934 172.840 175.328 -0.923 0.000 1.406 193 H CA -1.240 54.498 56.048 -0.516 0.000 1.134 193 H CB 0.574 30.165 29.762 -0.285 0.000 1.833 193 H HN 0.498 nan 8.280 nan 0.000 0.527 194 F N -0.144 119.705 119.950 -0.168 0.000 2.618 194 F HA 0.607 5.137 4.527 0.004 0.000 0.332 194 F C 0.348 176.038 175.800 -0.183 0.000 1.061 194 F CA -0.906 56.965 58.000 -0.215 0.000 0.974 194 F CB 2.322 41.279 39.000 -0.071 0.000 1.310 194 F HN 0.542 nan 8.300 nan 0.000 0.491 195 S N 0.737 116.457 115.700 0.033 0.000 2.736 195 S HA 0.359 4.831 4.470 0.004 0.000 0.285 195 S C -1.773 172.820 174.600 -0.010 0.000 1.163 195 S CA -0.847 57.319 58.200 -0.057 0.000 1.025 195 S CB 0.492 63.610 63.200 -0.137 0.000 1.030 195 S HN 0.508 nan 8.310 nan 0.000 0.486 196 D N 3.129 123.524 120.400 -0.008 0.000 2.255 196 D HA 0.274 4.916 4.640 0.004 0.000 0.249 196 D C -0.281 176.059 176.300 0.067 0.000 1.078 196 D CA 0.162 54.173 54.000 0.019 0.000 0.896 196 D CB 0.866 41.667 40.800 0.002 0.000 1.194 196 D HN 0.724 nan 8.370 nan 0.000 0.429 197 H N 0.965 120.004 119.070 -0.051 0.000 2.771 197 H HA 0.425 4.983 4.556 0.004 0.000 0.361 197 H C -1.068 174.247 175.328 -0.022 0.000 1.108 197 H CA -0.868 55.148 56.048 -0.053 0.000 1.201 197 H CB 1.709 31.415 29.762 -0.092 0.000 1.681 197 H HN 0.248 nan 8.280 nan 0.000 0.534 198 R N 5.929 126.390 120.500 -0.065 0.000 2.513 198 R HA 0.266 4.608 4.340 0.004 0.000 0.283 198 R C -3.041 173.146 176.300 -0.189 0.000 1.535 198 R CA -1.798 54.195 56.100 -0.178 0.000 1.315 198 R CB 1.243 31.535 30.300 -0.012 0.000 1.163 198 R HN 0.439 nan 8.270 nan 0.000 0.573 199 P HA 0.186 nan 4.420 nan 0.000 0.279 199 P C -1.212 176.134 177.300 0.076 0.000 1.239 199 P CA -0.107 62.942 63.100 -0.085 0.000 0.789 199 P CB 1.526 33.126 31.700 -0.168 0.000 0.933 200 E N 2.032 122.329 120.200 0.162 0.000 2.352 200 E HA 0.446 4.799 4.350 0.004 0.000 0.280 200 E C -0.784 175.939 176.600 0.206 0.000 0.930 200 E CA -0.696 55.801 56.400 0.162 0.000 0.765 200 E CB 2.124 31.888 29.700 0.107 0.000 1.219 200 E HN 0.394 nan 8.360 nan 0.000 0.434 201 I N 3.043 123.727 120.570 0.191 0.000 2.330 201 I HA 0.110 4.282 4.170 0.004 0.000 0.289 201 I C 1.088 177.283 176.117 0.130 0.000 1.001 201 I CA -0.417 61.011 61.300 0.214 0.000 1.193 201 I CB 1.330 39.485 38.000 0.259 0.000 1.345 201 I HN 0.451 nan 8.210 nan 0.000 0.461 202 V N 2.470 122.441 119.914 0.096 0.000 3.660 202 V HA 0.331 4.454 4.120 0.004 0.000 0.276 202 V C 0.434 176.535 176.094 0.013 0.000 1.317 202 V CA 0.369 62.673 62.300 0.006 0.000 1.097 202 V CB -0.342 31.405 31.823 -0.127 0.000 0.863 202 V HN 0.773 nan 8.190 nan 0.000 0.438 203 K N 0.032 120.458 120.400 0.044 0.000 2.572 203 K HA 0.649 4.972 4.320 0.004 0.000 0.263 203 K C -2.255 174.315 176.600 -0.050 0.000 0.932 203 K CA -0.489 55.795 56.287 -0.005 0.000 0.838 203 K CB 2.985 35.477 32.500 -0.013 0.000 1.366 203 K HN -0.017 nan 8.250 nan 0.000 0.425 204 V N 2.666 122.499 119.914 -0.135 0.000 2.686 204 V HA 0.588 4.711 4.120 0.004 0.000 0.306 204 V C -0.686 175.220 176.094 -0.313 0.000 1.065 204 V CA -0.470 61.627 62.300 -0.339 0.000 0.894 204 V CB 1.588 33.247 31.823 -0.274 0.000 1.004 204 V HN 0.995 nan 8.190 nan 0.000 0.424 205 S N 1.945 117.402 115.700 -0.406 0.000 2.752 205 S HA 0.696 5.169 4.470 0.004 0.000 0.284 205 S C -0.430 173.999 174.600 -0.286 0.000 1.189 205 S CA -0.699 57.338 58.200 -0.271 0.000 0.835 205 S CB 1.782 64.873 63.200 -0.182 0.000 1.192 205 S HN 0.780 nan 8.310 nan 0.000 0.506 206 E N 0.880 120.969 120.200 -0.186 0.000 2.271 206 E HA -0.217 4.135 4.350 0.004 0.000 0.223 206 E C -0.438 176.069 176.600 -0.155 0.000 1.223 206 E CA 0.641 56.950 56.400 -0.150 0.000 0.704 206 E CB -1.787 27.828 29.700 -0.143 0.000 1.194 206 E HN 0.858 nan 8.360 nan 0.000 0.375 207 N N -0.671 117.943 118.700 -0.143 0.000 2.738 207 N HA -0.222 4.520 4.740 0.004 0.000 0.249 207 N C 0.455 175.874 175.510 -0.152 0.000 1.047 207 N CA 2.288 55.265 53.050 -0.122 0.000 0.707 207 N CB -1.262 37.177 38.487 -0.080 0.000 0.937 207 N HN 0.946 nan 8.380 nan 0.000 0.545 208 G N -0.922 107.732 108.800 -0.243 0.000 2.249 208 G HA2 -0.306 3.656 3.960 0.004 0.000 0.273 208 G HA3 -0.306 3.656 3.960 0.004 0.000 0.273 208 G C 0.750 175.463 174.900 -0.312 0.000 1.036 208 G CA 1.388 46.303 45.100 -0.309 0.000 0.824 208 G HN 1.446 nan 8.290 nan 0.000 0.504 209 T N -3.755 110.570 114.554 -0.382 0.000 3.004 209 T HA 0.575 4.927 4.350 0.004 0.000 0.266 209 T C 0.316 174.860 174.700 -0.259 0.000 0.986 209 T CA 0.486 62.480 62.100 -0.177 0.000 0.902 209 T CB 0.647 69.472 68.868 -0.073 0.000 1.118 209 T HN 0.969 nan 8.240 nan 0.000 0.522 210 L N 1.696 122.559 121.223 -0.601 0.000 2.376 210 L HA 0.752 5.095 4.340 0.004 0.000 0.275 210 L C -2.077 174.362 176.870 -0.719 0.000 0.987 210 L CA -1.301 53.286 54.840 -0.421 0.000 0.828 210 L CB 1.199 43.110 42.059 -0.247 0.000 1.249 210 L HN 0.120 nan 8.230 nan 0.000 0.409 211 F N 2.801 122.586 119.950 -0.275 0.000 2.493 211 F HA 0.444 4.973 4.527 0.004 0.000 0.329 211 F C 0.258 176.019 175.800 -0.065 0.000 1.126 211 F CA -0.693 57.164 58.000 -0.238 0.000 0.937 211 F CB 1.724 40.425 39.000 -0.497 0.000 1.146 211 F HN 0.443 nan 8.300 nan 0.000 0.442 212 E N 3.547 123.833 120.200 0.144 0.000 2.089 212 E HA 0.164 4.516 4.350 0.004 0.000 0.284 212 E C -0.947 175.831 176.600 0.296 0.000 1.023 212 E CA -0.314 56.200 56.400 0.189 0.000 0.819 212 E CB 0.809 30.608 29.700 0.165 0.000 1.076 212 E HN 0.723 nan 8.360 nan 0.000 0.396 213 Q N 3.316 123.298 119.800 0.302 0.000 2.309 213 Q HA 0.311 4.654 4.340 0.004 0.000 0.264 213 Q C -1.429 174.759 176.000 0.313 0.000 1.008 213 Q CA -0.766 55.240 55.803 0.339 0.000 0.853 213 Q CB 1.162 30.082 28.738 0.303 0.000 1.314 213 Q HN 0.577 nan 8.270 nan 0.000 0.448 214 H N 0.798 119.952 119.070 0.141 0.000 2.797 214 H HA 0.560 5.118 4.556 0.004 0.000 0.372 214 H C -1.166 174.244 175.328 0.137 0.000 1.168 214 H CA -0.626 55.495 56.048 0.121 0.000 1.163 214 H CB 1.867 31.685 29.762 0.093 0.000 1.778 214 H HN 0.510 nan 8.280 nan 0.000 0.551 215 E N 1.022 121.359 120.200 0.228 0.000 2.375 215 E HA 0.422 4.774 4.350 0.004 0.000 0.280 215 E C -1.528 175.175 176.600 0.171 0.000 0.972 215 E CA -0.702 55.830 56.400 0.221 0.000 0.782 215 E CB 1.964 31.813 29.700 0.248 0.000 1.229 215 E HN 0.638 nan 8.360 nan 0.000 0.439 216 S N 1.486 117.292 115.700 0.178 0.000 2.547 216 S HA 0.824 5.297 4.470 0.004 0.000 0.281 216 S C -0.986 173.691 174.600 0.127 0.000 1.118 216 S CA -0.407 57.866 58.200 0.121 0.000 0.947 216 S CB 1.371 64.630 63.200 0.098 0.000 1.053 216 S HN 0.608 nan 8.310 nan 0.000 0.482 217 S N 0.971 116.710 115.700 0.065 0.000 2.556 217 S HA 0.855 5.327 4.470 0.004 0.000 0.271 217 S C -1.336 173.256 174.600 -0.013 0.000 1.135 217 S CA -0.812 57.405 58.200 0.027 0.000 0.858 217 S CB 1.407 64.582 63.200 -0.042 0.000 1.114 217 S HN 1.123 nan 8.310 nan 0.000 0.468 218 V N 0.821 120.708 119.914 -0.045 0.000 2.733 218 V HA 0.806 4.929 4.120 0.004 0.000 0.306 218 V C -0.114 175.877 176.094 -0.172 0.000 1.084 218 V CA -0.538 61.710 62.300 -0.086 0.000 0.905 218 V CB 1.665 33.461 31.823 -0.045 0.000 1.010 218 V HN 1.342 nan 8.190 nan 0.000 0.424 219 A N 5.675 128.283 122.820 -0.354 0.000 2.301 219 A HA 1.001 5.323 4.320 0.004 0.000 0.312 219 A C -0.015 177.348 177.584 -0.369 0.000 1.182 219 A CA -0.422 51.294 52.037 -0.535 0.000 0.826 219 A CB 0.780 18.846 19.000 -1.558 0.000 1.134 219 A HN 1.059 nan 8.150 nan 0.000 0.501 220 R N 0.553 120.934 120.500 -0.197 0.000 2.826 220 R HA 0.617 4.959 4.340 0.004 0.000 0.269 220 R C -1.655 174.653 176.300 0.015 0.000 1.031 220 R CA -0.847 55.166 56.100 -0.146 0.000 0.900 220 R CB 0.478 30.763 30.300 -0.025 0.000 1.318 220 R HN 0.445 nan 8.270 nan 0.000 0.447 221 Y N -0.457 119.969 120.300 0.210 0.000 2.618 221 Y HA 0.510 5.063 4.550 0.004 0.000 0.326 221 Y C 0.220 176.282 175.900 0.269 0.000 1.168 221 Y CA -1.599 56.693 58.100 0.320 0.000 1.269 221 Y CB 1.065 39.652 38.460 0.210 0.000 1.388 221 Y HN 0.630 nan 8.280 nan 0.000 0.528 222 C N 2.737 122.315 119.300 0.462 0.000 2.442 222 C HA 0.192 4.654 4.460 0.004 0.000 0.362 222 C C 0.987 176.057 174.990 0.134 0.000 1.242 222 C CA -0.274 58.838 59.018 0.157 0.000 1.741 222 C CB -1.647 26.165 27.740 0.121 0.000 2.378 222 C HN 0.920 nan 8.230 nan 0.000 0.549 223 Q N 2.979 122.827 119.800 0.079 0.000 2.352 223 Q HA 0.029 4.372 4.340 0.004 0.000 0.212 223 Q C 1.304 177.323 176.000 0.031 0.000 0.888 223 Q CA 0.985 56.829 55.803 0.069 0.000 0.934 223 Q CB -0.245 28.535 28.738 0.070 0.000 1.093 223 Q HN 0.811 nan 8.270 nan 0.000 0.523 224 T N -2.038 112.520 114.554 0.006 0.000 3.035 224 T HA 0.141 4.494 4.350 0.004 0.000 0.259 224 T C 0.816 175.515 174.700 -0.001 0.000 1.078 224 T CA -0.018 62.079 62.100 -0.004 0.000 1.132 224 T CB -0.128 68.725 68.868 -0.024 0.000 0.900 224 T HN 0.260 nan 8.240 nan 0.000 0.480 225 C N 3.502 122.805 119.300 0.004 0.000 2.291 225 C HA 0.589 5.052 4.460 0.004 0.000 0.322 225 C C -2.299 172.702 174.990 0.019 0.000 1.205 225 C CA -1.891 57.132 59.018 0.007 0.000 1.495 225 C CB 0.224 27.966 27.740 0.003 0.000 2.127 225 C HN 0.415 nan 8.230 nan 0.000 0.452 226 P HA 0.162 nan 4.420 nan 0.000 0.268 226 P C -0.040 177.264 177.300 0.007 0.000 1.205 226 P CA 0.314 63.421 63.100 0.011 0.000 0.771 226 P CB 0.600 32.302 31.700 0.003 0.000 0.858 227 S N 1.736 117.438 115.700 0.003 0.000 2.562 227 S HA 0.130 4.603 4.470 0.004 0.000 0.275 227 S C 0.994 175.568 174.600 -0.044 0.000 1.281 227 S CA -0.520 57.673 58.200 -0.010 0.000 1.045 227 S CB 0.371 63.567 63.200 -0.006 0.000 0.962 227 S HN 0.333 nan 8.310 nan 0.000 0.503 228 K N 3.447 123.815 120.400 -0.055 0.000 2.356 228 K HA 0.221 4.543 4.320 0.004 0.000 0.195 228 K C 0.938 177.472 176.600 -0.111 0.000 1.037 228 K CA 0.743 56.992 56.287 -0.063 0.000 1.014 228 K CB -0.154 32.319 32.500 -0.044 0.000 0.815 228 K HN 0.733 nan 8.250 nan 0.000 0.507 229 L N -0.345 120.763 121.223 -0.192 0.000 2.700 229 L HA 0.224 4.566 4.340 0.004 0.000 0.234 229 L C 0.962 177.564 176.870 -0.446 0.000 1.156 229 L CA 0.328 54.965 54.840 -0.338 0.000 0.946 229 L CB 0.373 42.146 42.059 -0.476 0.000 1.216 229 L HN 0.280 nan 8.230 nan 0.000 0.493 230 G N -0.717 107.927 108.800 -0.260 0.000 2.184 230 G HA2 -0.260 3.703 3.960 0.004 0.000 0.264 230 G HA3 -0.260 3.703 3.960 0.004 0.000 0.264 230 G C 0.308 175.143 174.900 -0.108 0.000 0.975 230 G CA -0.038 44.963 45.100 -0.165 0.000 0.642 230 G HN 0.394 nan 8.290 nan 0.000 0.536 231 H N 0.618 119.661 119.070 -0.045 0.000 2.679 231 H HA 0.274 4.832 4.556 0.004 0.000 0.369 231 H C 1.215 176.484 175.328 -0.099 0.000 1.178 231 H CA 0.237 56.243 56.048 -0.069 0.000 1.419 231 H CB 0.186 29.913 29.762 -0.059 0.000 1.458 231 H HN 0.520 nan 8.280 nan 0.000 0.605 232 N N 0.000 118.670 118.700 -0.051 0.000 1.763 232 N HA 0.000 4.742 4.740 0.004 0.000 0.220 232 N CA 0.000 52.896 53.050 -0.257 0.000 0.885 232 N CB 0.000 37.984 38.487 -0.838 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667