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 1fuj_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVGGHEAQPH SRPYMASLQM RXGSHFcGGT LIHPSFVLTA AHcLRDILVN DATA SEQUENCE VVLGAHNVRT QEPTQQHFSV AQVFLXNNYD AENKLNDILL IQLSSPANLS DATA SEQUENCE ASVATVQLPQ QDQPVPHGTQ cLAMGWGRVG AHDXPPAQVL QELNVTVVTF DATA SEQUENCE FXcXXXXXXX XRPHNIcTFV RKAGICFGDS GGPLIcDXXX XGIIQGIDSF DATA SEQUENCE VIWGATRLFP DFFTRVALYV DWIRSTLR 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.105 176.117 -0.021 0.000 1.063 16 I CA 0.000 61.279 61.300 -0.034 0.000 1.566 16 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 17 V N 3.624 123.528 119.914 -0.016 0.000 2.472 17 V HA 0.667 4.792 4.120 0.008 0.000 0.290 17 V C 1.183 177.273 176.094 -0.007 0.000 1.037 17 V CA 0.388 62.686 62.300 -0.003 0.000 0.908 17 V CB 1.367 33.191 31.823 0.001 0.000 0.985 17 V HN 1.142 nan 8.190 nan 0.000 0.454 18 G N 3.420 112.223 108.800 0.004 0.000 2.187 18 G HA2 -0.186 3.779 3.960 0.008 0.000 0.261 18 G HA3 -0.186 3.779 3.960 0.008 0.000 0.261 18 G C 0.556 175.462 174.900 0.009 0.000 1.000 18 G CA 0.477 45.580 45.100 0.005 0.000 0.718 18 G HN 1.305 nan 8.290 nan 0.000 0.519 19 G N -0.711 108.089 108.800 -0.001 0.000 2.574 19 G HA2 0.786 4.751 3.960 0.008 0.000 0.248 19 G HA3 0.786 4.751 3.960 0.008 0.000 0.248 19 G C -0.232 174.698 174.900 0.049 0.000 1.422 19 G CA 0.039 45.132 45.100 -0.012 0.000 1.051 19 G HN 1.560 nan 8.290 nan 0.000 0.560 20 H N -2.855 116.193 119.070 -0.037 0.000 2.990 20 H HA 0.609 5.168 4.556 0.005 0.000 0.343 20 H C -0.857 174.447 175.328 -0.040 0.000 1.270 20 H CA -0.910 55.120 56.048 -0.030 0.000 1.118 20 H CB 1.326 31.075 29.762 -0.021 0.000 1.861 20 H HN 0.429 nan 8.280 nan 0.000 0.544 21 E N 0.984 121.257 120.200 0.121 0.000 2.351 21 E HA 0.362 4.717 4.350 0.008 0.000 0.266 21 E C -0.284 176.374 176.600 0.097 0.000 1.031 21 E CA -0.216 56.218 56.400 0.057 0.000 0.911 21 E CB 0.450 30.215 29.700 0.108 0.000 0.986 21 E HN 0.694 nan 8.360 nan 0.000 0.446 22 A N 4.368 127.170 122.820 -0.031 0.000 2.366 22 A HA 0.101 4.426 4.320 0.008 0.000 0.249 22 A C 0.077 177.732 177.584 0.119 0.000 1.084 22 A CA -0.357 51.681 52.037 0.000 0.000 0.794 22 A CB 0.582 19.517 19.000 -0.108 0.000 1.034 22 A HN 0.705 nan 8.150 nan 0.000 0.491 23 Q N 0.600 120.431 119.800 0.051 0.000 2.352 23 Q HA 0.311 4.656 4.340 0.008 0.000 0.260 23 Q C -2.350 173.566 176.000 -0.140 0.000 0.976 23 Q CA -1.022 54.769 55.803 -0.020 0.000 0.881 23 Q CB 0.293 29.028 28.738 -0.006 0.000 1.235 23 Q HN 0.403 nan 8.270 nan 0.000 0.419 24 P HA -0.096 nan 4.420 nan 0.000 0.258 24 P C -1.109 176.046 177.300 -0.242 0.000 1.187 24 P CA 0.816 63.470 63.100 -0.744 0.000 0.767 24 P CB 0.307 31.679 31.700 -0.547 0.000 0.770 25 H N 0.470 119.505 119.070 -0.059 0.000 3.080 25 H HA -0.162 4.399 4.556 0.009 0.000 0.254 25 H C 1.190 176.486 175.328 -0.053 0.000 1.179 25 H CA 1.092 57.124 56.048 -0.026 0.000 1.144 25 H CB -2.007 27.745 29.762 -0.017 0.000 1.261 25 H HN 0.558 nan 8.280 nan 0.000 0.333 26 S N 0.326 116.017 115.700 -0.016 0.000 2.489 26 S HA -0.003 4.472 4.470 0.008 0.000 0.228 26 S C 1.060 175.606 174.600 -0.090 0.000 0.995 26 S CA 0.165 58.349 58.200 -0.027 0.000 0.934 26 S CB 0.370 63.558 63.200 -0.020 0.000 0.771 26 S HN 0.284 nan 8.310 nan 0.000 0.522 27 R N 1.664 122.038 120.500 -0.210 0.000 2.651 27 R HA 0.336 4.681 4.340 0.008 0.000 0.282 27 R C -2.554 173.348 176.300 -0.664 0.000 1.565 27 R CA -1.851 53.916 56.100 -0.555 0.000 1.661 27 R CB 0.445 30.449 30.300 -0.494 0.000 1.189 27 R HN 0.323 nan 8.270 nan 0.000 0.621 28 P HA -0.095 nan 4.420 nan 0.000 0.239 28 P C 0.338 177.547 177.300 -0.151 0.000 1.184 28 P CA 0.738 63.732 63.100 -0.176 0.000 0.760 28 P CB 0.005 31.697 31.700 -0.015 0.000 0.884 29 Y N -3.978 116.362 120.300 0.067 0.000 2.457 29 Y HA 0.393 4.947 4.550 0.006 0.000 0.263 29 Y C 1.061 177.005 175.900 0.075 0.000 1.164 29 Y CA -1.145 56.991 58.100 0.059 0.000 1.274 29 Y CB -0.941 37.544 38.460 0.041 0.000 1.097 29 Y HN -0.254 nan 8.280 nan 0.000 0.523 30 M N 2.265 121.813 119.600 -0.088 0.000 2.238 30 M HA 0.425 4.910 4.480 0.008 0.000 0.350 30 M C 0.030 176.470 176.300 0.234 0.000 1.321 30 M CA -0.603 54.748 55.300 0.084 0.000 1.097 30 M CB 0.291 32.840 32.600 -0.086 0.000 1.713 30 M HN 0.429 nan 8.290 nan 0.000 0.455 31 A N 2.984 125.969 122.820 0.276 0.000 2.384 31 A HA 0.757 5.082 4.320 0.008 0.000 0.312 31 A C -0.625 177.130 177.584 0.286 0.000 1.113 31 A CA -0.600 51.566 52.037 0.215 0.000 0.779 31 A CB 1.550 20.615 19.000 0.109 0.000 1.307 31 A HN 0.672 nan 8.150 nan 0.000 0.436 32 S N 0.724 116.468 115.700 0.074 0.000 2.707 32 S HA 0.568 5.043 4.470 0.008 0.000 0.303 32 S C -1.492 173.027 174.600 -0.135 0.000 1.132 32 S CA -0.461 57.741 58.200 0.003 0.000 1.046 32 S CB 0.124 63.102 63.200 -0.371 0.000 1.004 32 S HN 0.526 nan 8.310 nan 0.000 0.483 33 L N 5.556 126.596 121.223 -0.305 0.000 2.264 33 L HA 0.538 4.883 4.340 0.008 0.000 0.289 33 L C 0.378 176.820 176.870 -0.713 0.000 1.044 33 L CA 0.452 54.953 54.840 -0.564 0.000 0.807 33 L CB 1.230 42.779 42.059 -0.851 0.000 1.192 33 L HN 0.707 nan 8.230 nan 0.000 0.425 34 Q N 2.451 122.088 119.800 -0.273 0.000 2.587 34 Q HA 0.575 4.920 4.340 0.008 0.000 0.293 34 Q C -0.907 175.246 176.000 0.254 0.000 1.083 34 Q CA -1.019 54.792 55.803 0.013 0.000 0.792 34 Q CB 2.486 31.192 28.738 -0.052 0.000 1.484 34 Q HN 0.407 nan 8.270 nan 0.000 0.446 35 M N 1.550 121.281 119.600 0.218 0.000 2.120 35 M HA 0.260 4.745 4.480 0.008 0.000 0.354 35 M C 0.112 176.453 176.300 0.069 0.000 1.287 35 M CA -0.104 55.278 55.300 0.136 0.000 1.103 35 M CB 0.753 33.383 32.600 0.051 0.000 1.623 35 M HN 0.550 nan 8.290 nan 0.000 0.471 39 S N 0.226 115.940 115.700 0.023 0.000 3.697 39 S HA 0.254 4.729 4.470 0.008 0.000 0.207 39 S C 0.339 175.015 174.600 0.126 0.000 1.459 39 S CA -0.482 57.762 58.200 0.073 0.000 1.122 39 S CB -0.500 62.742 63.200 0.069 0.000 1.311 39 S HN 0.553 nan 8.310 nan 0.000 0.487 40 H N 1.523 120.583 119.070 -0.017 0.000 3.046 40 H HA 0.280 4.841 4.556 0.008 0.000 0.303 40 H C 0.371 175.749 175.328 0.083 0.000 1.002 40 H CA -0.000 56.007 56.048 -0.067 0.000 1.460 40 H CB 0.101 29.770 29.762 -0.156 0.000 1.493 40 H HN 0.613 nan 8.280 nan 0.000 0.559 41 F N 0.980 120.579 119.950 -0.585 0.000 2.789 41 F HA 0.421 4.953 4.527 0.009 0.000 0.320 41 F C -0.266 175.279 175.800 -0.425 0.000 1.079 41 F CA -0.760 57.014 58.000 -0.378 0.000 1.205 41 F CB -0.024 38.867 39.000 -0.181 0.000 1.046 41 F HN 0.424 nan 8.300 nan 0.000 0.586 42 c N 0.720 118.712 118.600 -1.014 0.000 3.285 42 c HA 0.772 5.347 4.570 0.008 0.000 0.325 42 c C 0.606 174.521 174.090 -0.292 0.000 1.304 42 c CA -0.621 55.387 56.329 -0.534 0.000 1.319 42 c CB 1.178 43.417 42.510 -0.452 0.000 1.640 42 c HN 0.683 nan 8.230 nan 0.000 0.477 43 G N 0.182 108.999 108.800 0.028 0.000 2.511 43 G HA2 0.773 4.738 3.960 0.008 0.000 0.316 43 G HA3 0.773 4.738 3.960 0.008 0.000 0.316 43 G C -0.278 174.667 174.900 0.075 0.000 1.210 43 G CA 0.240 45.456 45.100 0.193 0.000 0.969 43 G HN 1.358 nan 8.290 nan 0.000 0.492 44 G N -1.905 106.970 108.800 0.126 0.000 2.623 44 G HA2 0.570 4.535 3.960 0.008 0.000 0.290 44 G HA3 0.570 4.535 3.960 0.008 0.000 0.290 44 G C -1.378 173.607 174.900 0.141 0.000 1.437 44 G CA -0.395 44.760 45.100 0.091 0.000 0.798 44 G HN 0.692 nan 8.290 nan 0.000 0.488 45 T N 0.709 115.344 114.554 0.134 0.000 2.881 45 T HA 0.397 4.752 4.350 0.008 0.000 0.291 45 T C -0.764 174.024 174.700 0.147 0.000 0.990 45 T CA -0.365 61.840 62.100 0.175 0.000 0.976 45 T CB 1.634 70.586 68.868 0.141 0.000 0.970 45 T HN 0.535 nan 8.240 nan 0.000 0.438 46 L N 5.247 126.573 121.223 0.172 0.000 2.385 46 L HA 0.381 4.726 4.340 0.008 0.000 0.281 46 L C 0.701 177.649 176.870 0.131 0.000 1.106 46 L CA 0.051 54.968 54.840 0.128 0.000 0.856 46 L CB -0.031 42.087 42.059 0.100 0.000 1.186 46 L HN 0.738 nan 8.230 nan 0.000 0.453 47 I N 1.826 122.474 120.570 0.130 0.000 4.018 47 I HA 0.388 4.563 4.170 0.008 0.000 0.337 47 I C 0.176 176.395 176.117 0.171 0.000 1.327 47 I CA 0.169 61.532 61.300 0.105 0.000 1.100 47 I CB -0.321 37.715 38.000 0.060 0.000 1.025 47 I HN 0.594 nan 8.210 nan 0.000 0.396 48 H N -0.079 119.040 119.070 0.080 0.000 3.024 48 H HA 0.269 4.830 4.556 0.008 0.000 0.324 48 H C -2.794 172.588 175.328 0.089 0.000 1.347 48 H CA -0.984 55.121 56.048 0.094 0.000 1.182 48 H CB 2.003 31.850 29.762 0.142 0.000 1.889 48 H HN -0.355 nan 8.280 nan 0.000 0.528 49 P HA -0.061 nan 4.420 nan 0.000 0.219 49 P C 0.730 178.044 177.300 0.024 0.000 1.146 49 P CA 1.665 64.685 63.100 -0.134 0.000 0.808 49 P CB 0.335 31.894 31.700 -0.236 0.000 0.779 50 S N -2.663 113.258 115.700 0.370 0.000 2.524 50 S HA 0.208 4.683 4.470 0.008 0.000 0.215 50 S C 0.168 174.600 174.600 -0.280 0.000 0.986 50 S CA 0.096 58.328 58.200 0.053 0.000 0.911 50 S CB -0.112 63.085 63.200 -0.006 0.000 0.805 50 S HN 0.004 nan 8.310 nan 0.000 0.501 51 F N 0.980 120.994 119.950 0.106 0.000 2.518 51 F HA 0.556 5.088 4.527 0.008 0.000 0.323 51 F C -0.242 175.569 175.800 0.019 0.000 1.129 51 F CA -1.028 56.986 58.000 0.024 0.000 0.920 51 F CB 1.364 40.333 39.000 -0.052 0.000 1.160 51 F HN -0.267 nan 8.300 nan 0.000 0.440 52 V N 4.552 124.551 119.914 0.142 0.000 2.483 52 V HA 0.417 4.542 4.120 0.008 0.000 0.295 52 V C -0.788 175.384 176.094 0.130 0.000 1.035 52 V CA -0.758 61.601 62.300 0.098 0.000 0.896 52 V CB 1.939 33.778 31.823 0.028 0.000 0.986 52 V HN 0.512 nan 8.190 nan 0.000 0.447 53 L N 5.244 126.537 121.223 0.116 0.000 2.275 53 L HA 0.727 5.072 4.340 0.008 0.000 0.288 53 L C 0.101 177.023 176.870 0.086 0.000 1.046 53 L CA 1.073 55.980 54.840 0.112 0.000 0.805 53 L CB 1.471 43.591 42.059 0.102 0.000 1.193 53 L HN 0.839 nan 8.230 nan 0.000 0.426 54 T N 2.878 117.474 114.554 0.070 0.000 2.681 54 T HA 0.825 5.180 4.350 0.008 0.000 0.296 54 T C -1.217 173.478 174.700 -0.008 0.000 1.157 54 T CA -0.076 62.037 62.100 0.022 0.000 1.025 54 T CB 1.294 70.153 68.868 -0.016 0.000 1.441 54 T HN 0.743 nan 8.240 nan 0.000 0.504 55 A N 0.480 123.258 122.820 -0.070 0.000 2.316 55 A HA 0.720 5.045 4.320 0.008 0.000 0.284 55 A C 1.364 178.824 177.584 -0.207 0.000 1.115 55 A CA 0.222 52.194 52.037 -0.109 0.000 0.812 55 A CB 0.349 19.291 19.000 -0.096 0.000 1.064 55 A HN 1.121 nan 8.150 nan 0.000 0.489 56 A N 0.901 123.538 122.820 -0.306 0.000 2.066 56 A HA -0.089 4.236 4.320 0.008 0.000 0.218 56 A C 1.644 179.006 177.584 -0.369 0.000 1.157 56 A CA 1.521 53.304 52.037 -0.423 0.000 0.670 56 A CB -0.807 17.737 19.000 -0.760 0.000 0.804 56 A HN 1.051 nan 8.150 nan 0.000 0.453 57 H N -2.273 116.579 119.070 -0.364 0.000 2.556 57 H HA 0.048 4.608 4.556 0.008 0.000 0.268 57 H C 1.467 176.797 175.328 0.004 0.000 0.996 57 H CA 1.004 56.985 56.048 -0.111 0.000 1.157 57 H CB -0.598 29.162 29.762 -0.002 0.000 1.355 57 H HN 0.394 nan 8.280 nan 0.000 0.597 58 c N 0.865 119.257 118.600 -0.347 0.000 2.485 58 c HA 0.140 4.715 4.570 0.008 0.000 0.278 58 c C 2.212 176.354 174.090 0.086 0.000 1.356 58 c CA 0.069 56.308 56.329 -0.150 0.000 1.747 58 c CB -0.411 42.003 42.510 -0.160 0.000 2.001 58 c HN 0.524 nan 8.230 nan 0.000 0.501 59 L N 0.556 121.794 121.223 0.024 0.000 2.848 59 L HA 0.202 4.547 4.340 0.008 0.000 0.240 59 L C 2.093 178.974 176.870 0.019 0.000 1.232 59 L CA 0.125 54.990 54.840 0.042 0.000 1.031 59 L CB -0.689 41.392 42.059 0.038 0.000 1.338 59 L HN 0.379 nan 8.230 nan 0.000 0.509 60 R N 0.785 121.302 120.500 0.028 0.000 2.046 60 R HA -0.083 4.262 4.340 0.008 0.000 0.223 60 R C 1.599 177.904 176.300 0.008 0.000 1.179 60 R CA 1.567 57.698 56.100 0.052 0.000 0.952 60 R CB 0.204 30.568 30.300 0.107 0.000 0.843 60 R HN 0.308 nan 8.270 nan 0.000 0.439 61 D N 1.448 121.837 120.400 -0.019 0.000 2.108 61 D HA -0.170 4.475 4.640 0.008 0.000 0.190 61 D C 1.566 177.808 176.300 -0.096 0.000 0.995 61 D CA 1.430 55.392 54.000 -0.065 0.000 0.834 61 D CB -0.806 39.932 40.800 -0.104 0.000 0.967 61 D HN 0.313 nan 8.370 nan 0.000 0.446 62 I N -2.881 117.601 120.570 -0.147 0.000 3.337 62 I HA 0.178 4.353 4.170 0.008 0.000 0.246 62 I C 0.732 176.805 176.117 -0.072 0.000 1.235 62 I CA -0.773 60.435 61.300 -0.153 0.000 0.805 62 I CB -0.064 37.763 38.000 -0.289 0.000 1.684 62 I HN -0.076 nan 8.210 nan 0.000 0.868 63 L N -1.605 119.623 121.223 0.010 0.000 4.892 63 L HA -0.127 4.218 4.340 0.008 0.000 0.403 63 L C -0.016 176.884 176.870 0.050 0.000 0.913 63 L CA 0.721 55.568 54.840 0.011 0.000 1.653 63 L CB -2.492 39.554 42.059 -0.021 0.000 1.780 63 L HN 0.505 nan 8.230 nan 0.000 0.597 64 V N 0.916 120.876 119.914 0.076 0.000 2.406 64 V HA 0.302 4.427 4.120 0.008 0.000 0.272 64 V C 0.796 176.942 176.094 0.086 0.000 1.043 64 V CA -0.144 62.238 62.300 0.136 0.000 0.915 64 V CB 1.515 33.428 31.823 0.150 0.000 0.988 64 V HN 0.378 nan 8.190 nan 0.000 0.466 65 N N 4.012 122.756 118.700 0.073 0.000 2.446 65 N HA 0.399 5.144 4.740 0.008 0.000 0.265 65 N C -1.085 174.402 175.510 -0.039 0.000 0.975 65 N CA -0.563 52.498 53.050 0.018 0.000 0.928 65 N CB 1.737 40.217 38.487 -0.012 0.000 1.160 65 N HN 0.433 nan 8.380 nan 0.000 0.495 66 V N 4.348 124.272 119.914 0.017 0.000 2.339 66 V HA 0.179 4.304 4.120 0.008 0.000 0.261 66 V C 0.206 176.340 176.094 0.067 0.000 1.058 66 V CA -0.621 61.691 62.300 0.020 0.000 0.897 66 V CB 0.794 32.655 31.823 0.064 0.000 1.052 66 V HN 0.372 nan 8.190 nan 0.000 0.480 67 V N 7.290 127.144 119.914 -0.100 0.000 2.385 67 V HA 0.392 4.517 4.120 0.008 0.000 0.269 67 V C 0.285 176.418 176.094 0.064 0.000 1.043 67 V CA -0.184 62.039 62.300 -0.127 0.000 0.906 67 V CB 1.014 32.586 31.823 -0.419 0.000 0.995 67 V HN 0.621 nan 8.190 nan 0.000 0.467 68 L N 3.261 124.625 121.223 0.234 0.000 2.397 68 L HA 0.690 5.034 4.340 0.008 0.000 0.266 68 L C 1.568 178.569 176.870 0.219 0.000 1.040 68 L CA -0.263 54.703 54.840 0.209 0.000 0.800 68 L CB 0.509 42.691 42.059 0.206 0.000 1.324 68 L HN 0.781 nan 8.230 nan 0.000 0.469 69 G N 0.228 109.156 108.800 0.213 0.000 2.244 69 G HA2 -0.261 3.704 3.960 0.008 0.000 0.274 69 G HA3 -0.261 3.704 3.960 0.008 0.000 0.274 69 G C 0.258 175.360 174.900 0.338 0.000 1.002 69 G CA 0.491 45.744 45.100 0.256 0.000 0.740 69 G HN 0.894 nan 8.290 nan 0.000 0.516 70 A N -1.632 121.345 122.820 0.262 0.000 2.271 70 A HA 0.823 5.148 4.320 0.008 0.000 0.288 70 A C 0.561 178.318 177.584 0.288 0.000 1.094 70 A CA 0.857 53.027 52.037 0.221 0.000 0.828 70 A CB 1.015 20.006 19.000 -0.015 0.000 1.091 70 A HN 0.977 nan 8.150 nan 0.000 0.493 71 H N -0.033 119.099 119.070 0.102 0.000 1.837 71 H HA 0.189 4.749 4.556 0.007 0.000 0.168 71 H C 0.056 175.527 175.328 0.237 0.000 0.966 71 H CA 0.483 56.585 56.048 0.089 0.000 1.037 71 H CB 0.284 29.900 29.762 -0.243 0.000 1.008 71 H HN 0.577 nan 8.280 nan 0.000 0.340 72 N N 1.587 120.344 118.700 0.094 0.000 2.426 72 N HA 0.087 4.832 4.740 0.008 0.000 0.257 72 N C 1.139 176.572 175.510 -0.129 0.000 1.002 72 N CA 0.486 53.530 53.050 -0.010 0.000 0.942 72 N CB 1.685 40.209 38.487 0.060 0.000 1.112 72 N HN 0.334 nan 8.380 nan 0.000 0.499 73 V N 2.829 122.524 119.914 -0.366 0.000 2.871 73 V HA 0.069 4.194 4.120 0.008 0.000 0.256 73 V C 2.106 178.059 176.094 -0.234 0.000 1.082 73 V CA 0.794 62.805 62.300 -0.483 0.000 1.105 73 V CB -0.396 30.896 31.823 -0.885 0.000 0.713 73 V HN 0.521 nan 8.190 nan 0.000 0.473 74 R N 0.953 121.363 120.500 -0.149 0.000 2.115 74 R HA 0.019 4.364 4.340 0.008 0.000 0.230 74 R C 1.036 177.317 176.300 -0.031 0.000 1.111 74 R CA 1.373 57.431 56.100 -0.069 0.000 0.976 74 R CB -0.414 29.863 30.300 -0.038 0.000 0.870 74 R HN 0.618 nan 8.270 nan 0.000 0.445 75 T N 1.054 115.597 114.554 -0.019 0.000 2.816 75 T HA 0.149 4.504 4.350 0.008 0.000 0.282 75 T C 0.000 174.715 174.700 0.025 0.000 0.993 75 T CA -0.461 61.646 62.100 0.011 0.000 0.994 75 T CB 1.066 69.953 68.868 0.030 0.000 1.025 75 T HN 0.064 nan 8.240 nan 0.000 0.529 76 Q N 0.906 120.723 119.800 0.028 0.000 2.569 76 Q HA 0.322 4.667 4.340 0.008 0.000 0.226 76 Q C -0.476 175.540 176.000 0.027 0.000 1.136 76 Q CA -0.124 55.693 55.803 0.023 0.000 0.947 76 Q CB 0.455 29.195 28.738 0.003 0.000 1.218 76 Q HN 0.518 nan 8.270 nan 0.000 0.547 77 E N 2.255 122.487 120.200 0.053 0.000 2.277 77 E HA 0.136 4.491 4.350 0.008 0.000 0.274 77 E C -1.681 174.945 176.600 0.043 0.000 1.022 77 E CA -2.145 54.297 56.400 0.070 0.000 0.853 77 E CB 1.009 30.790 29.700 0.135 0.000 1.086 77 E HN 0.257 nan 8.360 nan 0.000 0.397 78 P HA -0.056 nan 4.420 nan 0.000 0.241 78 P C 0.762 178.057 177.300 -0.008 0.000 1.191 78 P CA 0.834 63.931 63.100 -0.004 0.000 0.771 78 P CB 0.256 31.949 31.700 -0.012 0.000 0.929 79 T N -4.751 109.813 114.554 0.017 0.000 3.057 79 T HA 0.063 4.418 4.350 0.008 0.000 0.254 79 T C 0.822 175.576 174.700 0.090 0.000 1.094 79 T CA 0.017 62.125 62.100 0.013 0.000 1.088 79 T CB -0.551 68.281 68.868 -0.060 0.000 0.934 79 T HN 0.157 nan 8.240 nan 0.000 0.497 80 Q N 1.829 121.698 119.800 0.114 0.000 2.297 80 Q HA 0.293 4.638 4.340 0.008 0.000 0.267 80 Q C -0.542 175.532 176.000 0.123 0.000 1.006 80 Q CA 0.224 56.131 55.803 0.173 0.000 0.896 80 Q CB 0.507 29.401 28.738 0.260 0.000 1.186 80 Q HN 0.505 nan 8.270 nan 0.000 0.392 81 Q N 2.188 122.139 119.800 0.252 0.000 2.331 81 Q HA 0.320 4.665 4.340 0.008 0.000 0.267 81 Q C -0.981 175.217 176.000 0.331 0.000 1.006 81 Q CA -0.350 55.555 55.803 0.171 0.000 0.818 81 Q CB 1.731 30.669 28.738 0.333 0.000 1.276 81 Q HN 0.596 nan 8.270 nan 0.000 0.450 82 H N 2.073 120.967 119.070 -0.293 0.000 2.457 82 H HA 0.480 5.041 4.556 0.008 0.000 0.335 82 H C -0.945 174.097 175.328 -0.477 0.000 1.115 82 H CA -0.581 55.354 56.048 -0.189 0.000 1.219 82 H CB 1.003 30.705 29.762 -0.100 0.000 1.471 82 H HN 0.418 nan 8.280 nan 0.000 0.491 83 F N -0.038 119.969 119.950 0.094 0.000 2.620 83 F HA 0.406 4.938 4.527 0.009 0.000 0.320 83 F C 0.133 175.945 175.800 0.020 0.000 1.069 83 F CA -0.780 57.246 58.000 0.043 0.000 0.953 83 F CB 1.988 41.001 39.000 0.021 0.000 1.322 83 F HN 0.370 nan 8.300 nan 0.000 0.479 84 S N 0.007 115.820 115.700 0.188 0.000 2.648 84 S HA 0.674 5.149 4.470 0.008 0.000 0.305 84 S C -1.077 173.570 174.600 0.079 0.000 1.094 84 S CA -0.850 57.408 58.200 0.098 0.000 0.983 84 S CB 2.084 65.318 63.200 0.057 0.000 1.101 84 S HN 0.299 nan 8.310 nan 0.000 0.514 85 V N 2.447 122.386 119.914 0.043 0.000 2.385 85 V HA 0.364 4.489 4.120 0.008 0.000 0.269 85 V C 1.023 177.114 176.094 -0.006 0.000 1.043 85 V CA -0.183 62.125 62.300 0.014 0.000 0.906 85 V CB 0.470 32.299 31.823 0.010 0.000 0.995 85 V HN 1.099 nan 8.190 nan 0.000 0.467 86 A N 4.275 127.081 122.820 -0.022 0.000 2.021 86 A HA 0.225 4.550 4.320 0.008 0.000 0.216 86 A C 0.786 178.335 177.584 -0.058 0.000 1.163 86 A CA 0.748 52.767 52.037 -0.030 0.000 0.676 86 A CB 0.186 19.167 19.000 -0.032 0.000 0.818 86 A HN 0.780 nan 8.150 nan 0.000 0.453 87 Q N -2.473 117.267 119.800 -0.099 0.000 2.900 87 Q HA 0.436 4.781 4.340 0.008 0.000 0.297 87 Q C -1.889 173.932 176.000 -0.297 0.000 0.889 87 Q CA -0.165 55.509 55.803 -0.215 0.000 0.777 87 Q CB 1.995 30.582 28.738 -0.252 0.000 1.518 87 Q HN 0.551 nan 8.270 nan 0.000 0.430 88 V N -1.897 117.708 119.914 -0.515 0.000 3.007 88 V HA 0.867 4.992 4.120 0.008 0.000 0.311 88 V C -1.663 174.014 176.094 -0.696 0.000 1.120 88 V CA -0.633 61.436 62.300 -0.386 0.000 0.980 88 V CB 1.905 33.657 31.823 -0.119 0.000 1.033 88 V HN 0.623 nan 8.190 nan 0.000 0.429 89 F N 2.597 122.662 119.950 0.193 0.000 2.547 89 F HA 0.885 5.416 4.527 0.008 0.000 0.316 89 F C -0.320 175.749 175.800 0.449 0.000 1.121 89 F CA -0.622 57.567 58.000 0.315 0.000 0.911 89 F CB 1.875 41.039 39.000 0.273 0.000 1.179 89 F HN 0.461 nan 8.300 nan 0.000 0.443 93 N N 1.069 119.712 118.700 -0.095 0.000 2.681 93 N HA -0.271 4.474 4.740 0.008 0.000 0.259 93 N C -1.120 174.413 175.510 0.038 0.000 1.066 93 N CA 0.445 53.486 53.050 -0.016 0.000 0.717 93 N CB -0.902 37.573 38.487 -0.019 0.000 0.885 93 N HN 0.472 nan 8.380 nan 0.000 0.547 94 Y N 1.699 121.964 120.300 -0.059 0.000 2.526 94 Y HA 0.222 4.777 4.550 0.008 0.000 0.330 94 Y C 0.147 176.035 175.900 -0.020 0.000 1.156 94 Y CA -0.683 57.397 58.100 -0.033 0.000 1.419 94 Y CB 0.676 39.124 38.460 -0.020 0.000 1.250 94 Y HN 0.232 nan 8.280 nan 0.000 0.540 95 D N 5.214 125.281 120.400 -0.555 0.000 2.464 95 D HA 0.353 4.998 4.640 0.008 0.000 0.243 95 D C 0.250 176.092 176.300 -0.764 0.000 1.104 95 D CA 0.055 53.728 54.000 -0.545 0.000 0.883 95 D CB 1.384 42.029 40.800 -0.258 0.000 1.050 95 D HN 0.807 nan 8.370 nan 0.000 0.524 96 A N 3.473 125.768 122.820 -0.876 0.000 2.066 96 A HA -0.116 4.209 4.320 0.008 0.000 0.218 96 A C 1.824 179.237 177.584 -0.285 0.000 1.157 96 A CA 1.062 52.774 52.037 -0.541 0.000 0.670 96 A CB -0.008 18.806 19.000 -0.310 0.000 0.804 96 A HN 0.541 nan 8.150 nan 0.000 0.453 97 E N 1.015 121.056 120.200 -0.265 0.000 2.015 97 E HA -0.114 4.241 4.350 0.008 0.000 0.191 97 E C 1.375 177.851 176.600 -0.206 0.000 0.991 97 E CA 1.632 57.914 56.400 -0.196 0.000 0.802 97 E CB -0.126 29.475 29.700 -0.164 0.000 0.759 97 E HN 0.577 nan 8.360 nan 0.000 0.447 98 N N 0.520 119.096 118.700 -0.207 0.000 2.336 98 N HA 0.023 4.768 4.740 0.008 0.000 0.189 98 N C -0.537 174.862 175.510 -0.184 0.000 1.113 98 N CA 0.292 53.226 53.050 -0.193 0.000 0.858 98 N CB 0.421 38.809 38.487 -0.166 0.000 0.970 98 N HN 0.126 nan 8.380 nan 0.000 0.471 99 K N 0.662 120.961 120.400 -0.168 0.000 3.239 99 K HA -0.137 4.188 4.320 0.008 0.000 0.270 99 K C -0.921 175.781 176.600 0.170 0.000 1.049 99 K CA 0.405 56.690 56.287 -0.005 0.000 0.769 99 K CB -1.531 30.837 32.500 -0.221 0.000 1.305 99 K HN 0.246 nan 8.250 nan 0.000 0.469 100 L N 0.548 121.822 121.223 0.084 0.000 2.334 100 L HA 0.374 4.719 4.340 0.008 0.000 0.273 100 L C 0.527 177.619 176.870 0.369 0.000 1.013 100 L CA -1.012 53.889 54.840 0.101 0.000 0.816 100 L CB 1.518 43.462 42.059 -0.192 0.000 1.278 100 L HN 0.277 nan 8.230 nan 0.000 0.431 101 N N 1.086 120.158 118.700 0.620 0.000 2.740 101 N HA -0.201 4.544 4.740 0.008 0.000 0.248 101 N C -0.325 175.303 175.510 0.195 0.000 1.062 101 N CA 0.662 53.905 53.050 0.321 0.000 0.704 101 N CB -1.284 37.328 38.487 0.207 0.000 0.968 101 N HN 0.659 nan 8.380 nan 0.000 0.547 102 D N 0.911 121.436 120.400 0.209 0.000 2.608 102 D HA 0.370 5.014 4.640 0.008 0.000 0.224 102 D C -0.162 176.060 176.300 -0.130 0.000 1.123 102 D CA -0.013 53.977 54.000 -0.017 0.000 1.030 102 D CB -0.339 40.562 40.800 0.168 0.000 1.093 102 D HN 0.494 nan 8.370 nan 0.000 0.497 103 I N 2.164 122.586 120.570 -0.248 0.000 2.619 103 I HA 0.454 4.629 4.170 0.008 0.000 0.292 103 I C -1.868 174.190 176.117 -0.098 0.000 1.100 103 I CA -1.000 60.169 61.300 -0.218 0.000 1.043 103 I CB 1.816 39.508 38.000 -0.513 0.000 1.239 103 I HN 0.039 nan 8.210 nan 0.000 0.420 104 L N 7.618 128.870 121.223 0.048 0.000 2.464 104 L HA 0.591 4.936 4.340 0.008 0.000 0.266 104 L C -1.912 175.116 176.870 0.263 0.000 0.965 104 L CA -0.224 54.718 54.840 0.169 0.000 0.833 104 L CB 1.924 44.015 42.059 0.053 0.000 1.296 104 L HN 0.528 nan 8.230 nan 0.000 0.405 105 L N 5.784 127.254 121.223 0.413 0.000 2.264 105 L HA 0.513 4.857 4.340 0.008 0.000 0.289 105 L C -0.567 176.556 176.870 0.423 0.000 1.044 105 L CA -0.230 54.831 54.840 0.368 0.000 0.807 105 L CB 1.360 43.559 42.059 0.234 0.000 1.192 105 L HN 0.558 nan 8.230 nan 0.000 0.425 106 I N 3.897 124.636 120.570 0.283 0.000 2.321 106 I HA 0.201 4.376 4.170 0.008 0.000 0.291 106 I C 0.062 176.208 176.117 0.047 0.000 0.998 106 I CA -0.336 61.060 61.300 0.161 0.000 1.227 106 I CB 1.616 39.656 38.000 0.066 0.000 1.368 106 I HN 0.602 nan 8.210 nan 0.000 0.466 107 Q N 6.971 126.750 119.800 -0.035 0.000 2.294 107 Q HA 0.402 4.747 4.340 0.008 0.000 0.257 107 Q C -0.975 174.875 176.000 -0.249 0.000 0.955 107 Q CA -0.598 54.954 55.803 -0.419 0.000 0.936 107 Q CB 1.022 29.609 28.738 -0.252 0.000 1.188 107 Q HN 0.585 nan 8.270 nan 0.000 0.420 108 L N 2.319 123.373 121.223 -0.281 0.000 2.436 108 L HA 0.067 4.412 4.340 0.008 0.000 0.265 108 L C 1.731 178.587 176.870 -0.023 0.000 1.168 108 L CA -0.143 54.636 54.840 -0.101 0.000 0.815 108 L CB 0.920 42.879 42.059 -0.168 0.000 1.109 108 L HN 0.843 nan 8.230 nan 0.000 0.462 109 S N -0.082 115.667 115.700 0.080 0.000 2.419 109 S HA -0.075 4.400 4.470 0.008 0.000 0.233 109 S C 0.616 175.272 174.600 0.094 0.000 1.016 109 S CA 0.639 58.882 58.200 0.071 0.000 0.974 109 S CB -0.263 62.985 63.200 0.080 0.000 0.786 109 S HN 0.738 nan 8.310 nan 0.000 0.492 110 S N 0.141 115.957 115.700 0.192 0.000 2.579 110 S HA 0.685 5.160 4.470 0.008 0.000 0.272 110 S C -3.495 171.253 174.600 0.247 0.000 1.141 110 S CA -1.744 56.573 58.200 0.196 0.000 0.843 110 S CB 1.414 64.718 63.200 0.174 0.000 1.122 110 S HN 0.009 nan 8.310 nan 0.000 0.468 111 P HA 0.420 nan 4.420 nan 0.000 0.271 111 P C -0.690 176.729 177.300 0.198 0.000 1.218 111 P CA -0.110 63.052 63.100 0.103 0.000 0.780 111 P CB 0.313 32.061 31.700 0.081 0.000 0.901 112 A N 2.821 125.667 122.820 0.044 0.000 2.322 112 A HA 0.275 4.600 4.320 0.008 0.000 0.269 112 A C -0.053 177.607 177.584 0.126 0.000 1.094 112 A CA -0.481 51.648 52.037 0.153 0.000 0.807 112 A CB -0.289 18.674 19.000 -0.062 0.000 1.047 112 A HN 0.582 nan 8.150 nan 0.000 0.487 113 N N 1.054 119.851 118.700 0.162 0.000 2.415 113 N HA 0.333 5.078 4.740 0.008 0.000 0.246 113 N C -0.909 174.644 175.510 0.070 0.000 1.078 113 N CA -0.187 52.917 53.050 0.090 0.000 0.942 113 N CB 0.590 39.124 38.487 0.079 0.000 1.140 113 N HN 0.555 nan 8.380 nan 0.000 0.501 114 L N 2.671 123.918 121.223 0.040 0.000 2.600 114 L HA 0.051 4.396 4.340 0.008 0.000 0.278 114 L C 0.835 177.723 176.870 0.030 0.000 1.139 114 L CA -0.073 54.785 54.840 0.031 0.000 0.933 114 L CB -0.808 41.257 42.059 0.009 0.000 1.266 114 L HN 0.605 nan 8.230 nan 0.000 0.471 115 S N 2.105 117.826 115.700 0.036 0.000 2.721 115 S HA 0.626 5.101 4.470 0.008 0.000 0.296 115 S C 1.090 175.701 174.600 0.018 0.000 1.093 115 S CA -0.156 58.058 58.200 0.023 0.000 0.959 115 S CB 1.356 64.568 63.200 0.020 0.000 1.301 115 S HN 0.448 nan 8.310 nan 0.000 0.550 116 A N 0.791 123.612 122.820 0.001 0.000 1.930 116 A HA 0.088 4.413 4.320 0.008 0.000 0.217 116 A C 1.884 179.470 177.584 0.004 0.000 1.175 116 A CA 1.640 53.674 52.037 -0.005 0.000 0.627 116 A CB -1.153 17.830 19.000 -0.029 0.000 0.815 116 A HN 0.787 nan 8.150 nan 0.000 0.443 117 S N -1.261 114.437 115.700 -0.005 0.000 2.557 117 S HA 0.396 4.871 4.470 0.008 0.000 0.223 117 S C -0.179 174.483 174.600 0.104 0.000 0.969 117 S CA -0.105 58.123 58.200 0.047 0.000 0.927 117 S CB 0.481 63.629 63.200 -0.086 0.000 0.806 117 S HN 0.144 nan 8.310 nan 0.000 0.489 118 V N 1.742 121.701 119.914 0.076 0.000 2.488 118 V HA 0.820 4.945 4.120 0.008 0.000 0.293 118 V C -0.433 175.703 176.094 0.070 0.000 1.027 118 V CA -0.510 61.842 62.300 0.086 0.000 0.862 118 V CB 1.028 32.914 31.823 0.104 0.000 1.008 118 V HN 0.353 nan 8.190 nan 0.000 0.428 119 A N 3.168 126.038 122.820 0.084 0.000 2.587 119 A HA 0.961 5.285 4.320 0.008 0.000 0.293 119 A C -0.056 177.620 177.584 0.153 0.000 1.087 119 A CA -0.179 51.916 52.037 0.098 0.000 0.692 119 A CB 1.967 21.028 19.000 0.102 0.000 1.291 119 A HN 0.847 nan 8.150 nan 0.000 0.407 120 T N -1.677 112.950 114.554 0.122 0.000 2.810 120 T HA 0.649 5.003 4.350 0.008 0.000 0.277 120 T C -0.087 174.690 174.700 0.130 0.000 0.973 120 T CA -0.370 61.805 62.100 0.126 0.000 0.949 120 T CB 1.221 70.124 68.868 0.059 0.000 1.075 120 T HN 1.689 nan 8.240 nan 0.000 0.537 121 V N -0.104 119.817 119.914 0.012 0.000 2.876 121 V HA 0.457 4.582 4.120 0.008 0.000 0.312 121 V C -0.602 175.423 176.094 -0.114 0.000 1.085 121 V CA -0.960 61.234 62.300 -0.177 0.000 0.945 121 V CB 2.093 33.523 31.823 -0.656 0.000 1.017 121 V HN 1.086 nan 8.190 nan 0.000 0.428 122 Q N 2.673 122.404 119.800 -0.115 0.000 2.340 122 Q HA 0.531 4.876 4.340 0.008 0.000 0.249 122 Q C -0.926 175.030 176.000 -0.073 0.000 0.957 122 Q CA -0.255 55.507 55.803 -0.069 0.000 0.882 122 Q CB 1.342 30.046 28.738 -0.056 0.000 1.235 122 Q HN 0.670 nan 8.270 nan 0.000 0.439 123 L N 3.485 124.681 121.223 -0.045 0.000 2.375 123 L HA 0.516 4.861 4.340 0.008 0.000 0.268 123 L C -2.044 174.811 176.870 -0.026 0.000 1.058 123 L CA -2.129 52.693 54.840 -0.031 0.000 0.803 123 L CB 0.854 42.902 42.059 -0.018 0.000 1.212 123 L HN 0.541 nan 8.230 nan 0.000 0.451 124 P HA 0.212 nan 4.420 nan 0.000 0.277 124 P C -1.213 176.080 177.300 -0.012 0.000 1.271 124 P CA -0.632 62.458 63.100 -0.016 0.000 0.795 124 P CB 0.557 32.252 31.700 -0.008 0.000 1.101 125 Q N 0.167 119.958 119.800 -0.015 0.000 2.260 125 Q HA 0.239 4.584 4.340 0.008 0.000 0.238 125 Q C -0.309 175.683 176.000 -0.015 0.000 0.948 125 Q CA -0.364 55.431 55.803 -0.015 0.000 0.895 125 Q CB 0.469 29.198 28.738 -0.016 0.000 1.218 125 Q HN 0.149 nan 8.270 nan 0.000 0.470 126 Q N 1.685 121.476 119.800 -0.014 0.000 2.300 126 Q HA -0.011 4.334 4.340 0.008 0.000 0.280 126 Q C -0.814 175.168 176.000 -0.030 0.000 1.033 126 Q CA 1.058 56.849 55.803 -0.019 0.000 0.903 126 Q CB 0.239 28.970 28.738 -0.012 0.000 1.195 126 Q HN 0.656 nan 8.270 nan 0.000 0.386 127 D N 1.255 121.627 120.400 -0.047 0.000 3.079 127 D HA -0.240 4.405 4.640 0.008 0.000 0.214 127 D C -0.540 175.738 176.300 -0.035 0.000 1.145 127 D CA 1.215 55.186 54.000 -0.048 0.000 0.958 127 D CB -1.041 39.736 40.800 -0.038 0.000 1.117 127 D HN 0.812 nan 8.370 nan 0.000 0.416 128 Q N 1.041 120.823 119.800 -0.031 0.000 2.311 128 Q HA 0.295 4.640 4.340 0.008 0.000 0.272 128 Q C -2.447 173.538 176.000 -0.025 0.000 1.012 128 Q CA -0.900 54.888 55.803 -0.024 0.000 0.891 128 Q CB 0.928 29.653 28.738 -0.022 0.000 1.201 128 Q HN -0.061 nan 8.270 nan 0.000 0.391 129 P HA 0.165 nan 4.420 nan 0.000 0.277 129 P C -1.417 175.872 177.300 -0.019 0.000 1.240 129 P CA -0.418 62.672 63.100 -0.017 0.000 0.798 129 P CB 1.095 32.789 31.700 -0.009 0.000 0.979 130 V N 3.879 123.781 119.914 -0.020 0.000 2.398 130 V HA 0.305 4.430 4.120 0.008 0.000 0.282 130 V C -2.266 173.820 176.094 -0.014 0.000 1.014 130 V CA -1.435 60.848 62.300 -0.028 0.000 0.838 130 V CB 1.324 33.118 31.823 -0.049 0.000 1.018 130 V HN 0.520 nan 8.190 nan 0.000 0.432 131 P HA 0.277 nan 4.420 nan 0.000 0.276 131 P C -0.363 176.969 177.300 0.054 0.000 1.252 131 P CA -0.402 62.720 63.100 0.036 0.000 0.802 131 P CB 0.397 32.120 31.700 0.040 0.000 1.035 132 H N 0.338 119.406 119.070 -0.004 0.000 3.034 132 H HA 0.291 4.848 4.556 0.001 0.000 0.324 132 H C 1.385 176.719 175.328 0.010 0.000 1.015 132 H CA 1.803 57.856 56.048 0.009 0.000 1.429 132 H CB -0.294 29.483 29.762 0.024 0.000 1.429 132 H HN 0.691 nan 8.280 nan 0.000 0.585 133 G N 3.073 111.789 108.800 -0.140 0.000 2.232 133 G HA2 -0.283 3.681 3.960 0.008 0.000 0.226 133 G HA3 -0.283 3.681 3.960 0.008 0.000 0.226 133 G C 0.336 175.218 174.900 -0.030 0.000 0.996 133 G CA 0.082 45.172 45.100 -0.016 0.000 0.626 133 G HN 0.800 nan 8.290 nan 0.000 0.509 134 T N 1.448 115.976 114.554 -0.043 0.000 2.902 134 T HA 0.427 4.782 4.350 0.008 0.000 0.301 134 T C 0.262 174.922 174.700 -0.066 0.000 1.012 134 T CA 0.538 62.610 62.100 -0.046 0.000 1.151 134 T CB 1.572 70.409 68.868 -0.052 0.000 0.946 134 T HN 0.422 nan 8.240 nan 0.000 0.542 135 Q N 1.462 121.231 119.800 -0.051 0.000 2.274 135 Q HA 0.481 4.826 4.340 0.008 0.000 0.256 135 Q C -0.884 175.078 176.000 -0.064 0.000 0.927 135 Q CA -0.231 55.540 55.803 -0.053 0.000 0.939 135 Q CB 0.541 29.259 28.738 -0.032 0.000 1.201 135 Q HN 0.841 nan 8.270 nan 0.000 0.426 136 c N 1.922 120.472 118.600 -0.084 0.000 3.161 136 c HA 0.661 5.236 4.570 0.008 0.000 0.330 136 c C -1.354 172.688 174.090 -0.079 0.000 1.396 136 c CA -0.899 55.373 56.329 -0.095 0.000 1.536 136 c CB 1.345 43.761 42.510 -0.158 0.000 1.978 136 c HN 0.694 nan 8.230 nan 0.000 0.454 137 L N 1.779 122.958 121.223 -0.072 0.000 2.333 137 L HA 0.764 5.108 4.340 0.008 0.000 0.280 137 L C -0.039 176.800 176.870 -0.053 0.000 1.004 137 L CA -0.217 54.594 54.840 -0.050 0.000 0.820 137 L CB 1.122 43.170 42.059 -0.018 0.000 1.247 137 L HN 0.901 nan 8.230 nan 0.000 0.416 138 A N 6.566 129.361 122.820 -0.042 0.000 2.342 138 A HA 0.944 5.269 4.320 0.008 0.000 0.323 138 A C -0.645 176.919 177.584 -0.033 0.000 1.125 138 A CA -0.556 51.491 52.037 0.018 0.000 0.785 138 A CB 1.160 20.226 19.000 0.109 0.000 1.221 138 A HN 0.750 nan 8.150 nan 0.000 0.463 139 M N 1.289 120.862 119.600 -0.044 0.000 2.575 139 M HA 0.923 5.408 4.480 0.008 0.000 0.284 139 M C -0.213 175.968 176.300 -0.198 0.000 1.253 139 M CA -0.426 54.772 55.300 -0.171 0.000 0.861 139 M CB 2.156 34.626 32.600 -0.216 0.000 1.733 139 M HN 1.488 nan 8.290 nan 0.000 0.462 140 G N 0.082 108.668 108.800 -0.358 0.000 2.316 140 G HA2 0.333 4.298 3.960 0.008 0.000 0.296 140 G HA3 0.333 4.298 3.960 0.008 0.000 0.296 140 G C -1.885 172.758 174.900 -0.428 0.000 1.399 140 G CA -0.740 44.157 45.100 -0.337 0.000 0.833 140 G HN 0.867 nan 8.290 nan 0.000 0.565 141 W N 1.160 122.353 121.300 -0.178 0.000 3.123 141 W HA 0.358 5.026 4.660 0.013 0.000 0.383 141 W C 1.237 177.689 176.519 -0.110 0.000 1.102 141 W CA -0.070 57.105 57.345 -0.284 0.000 1.865 141 W CB 0.666 29.693 29.460 -0.721 0.000 1.111 141 W HN 0.845 nan 8.180 nan 0.000 0.621 142 G N 1.354 110.269 108.800 0.192 0.000 2.647 142 G HA2 0.047 4.011 3.960 0.008 0.000 0.271 142 G HA3 0.047 4.011 3.960 0.008 0.000 0.271 142 G C -0.091 174.899 174.900 0.150 0.000 1.300 142 G CA -0.474 44.756 45.100 0.218 0.000 0.997 142 G HN 0.032 nan 8.290 nan 0.000 0.533 143 R N -1.474 119.123 120.500 0.163 0.000 2.570 143 R HA 0.195 4.540 4.340 0.008 0.000 0.277 143 R C 1.243 177.589 176.300 0.076 0.000 1.039 143 R CA 0.693 56.871 56.100 0.130 0.000 1.065 143 R CB 0.736 31.139 30.300 0.172 0.000 0.964 143 R HN 0.426 nan 8.270 nan 0.000 0.428 144 V N 0.622 120.574 119.914 0.063 0.000 3.528 144 V HA 0.534 4.659 4.120 0.008 0.000 0.294 144 V C 0.491 176.610 176.094 0.043 0.000 1.404 144 V CA 0.401 62.724 62.300 0.038 0.000 1.065 144 V CB 0.322 32.164 31.823 0.032 0.000 0.904 144 V HN 0.707 nan 8.190 nan 0.000 0.435 145 G N -0.759 108.072 108.800 0.052 0.000 2.524 145 G HA2 0.545 4.510 3.960 0.008 0.000 0.306 145 G HA3 0.545 4.510 3.960 0.008 0.000 0.306 145 G C 0.445 175.358 174.900 0.022 0.000 1.420 145 G CA 0.072 45.205 45.100 0.056 0.000 1.086 145 G HN 0.572 nan 8.290 nan 0.000 0.591 146 A N 1.421 124.201 122.820 -0.066 0.000 2.067 146 A HA -0.166 4.158 4.320 0.008 0.000 0.224 146 A C 1.498 178.785 177.584 -0.496 0.000 1.172 146 A CA 2.708 54.570 52.037 -0.293 0.000 0.662 146 A CB -0.447 18.311 19.000 -0.402 0.000 0.814 146 A HN 0.977 nan 8.150 nan 0.000 0.468 147 H N -2.627 116.484 119.070 0.069 0.000 3.078 147 H HA 0.417 4.978 4.556 0.008 0.000 0.263 147 H C -0.355 175.003 175.328 0.050 0.000 1.177 147 H CA -0.385 55.696 56.048 0.055 0.000 1.128 147 H CB 0.107 29.897 29.762 0.047 0.000 1.623 147 H HN 0.413 nan 8.280 nan 0.000 0.592 151 P HA 0.462 nan 4.420 nan 0.000 0.276 151 P C -0.950 176.410 177.300 0.099 0.000 1.244 151 P CA -0.239 62.934 63.100 0.122 0.000 0.801 151 P CB 0.335 32.132 31.700 0.162 0.000 1.006 152 A N 2.090 124.974 122.820 0.106 0.000 2.483 152 A HA -0.004 4.321 4.320 0.008 0.000 0.238 152 A C 1.241 178.896 177.584 0.118 0.000 1.070 152 A CA 0.400 52.496 52.037 0.099 0.000 0.770 152 A CB -0.152 18.890 19.000 0.069 0.000 1.008 152 A HN 0.565 nan 8.150 nan 0.000 0.497 153 Q N 0.142 119.992 119.800 0.083 0.000 2.084 153 Q HA 0.048 4.393 4.340 0.008 0.000 0.194 153 Q C 0.732 176.776 176.000 0.073 0.000 0.969 153 Q CA 1.598 57.423 55.803 0.037 0.000 0.829 153 Q CB -0.193 28.561 28.738 0.027 0.000 0.904 153 Q HN 0.845 nan 8.270 nan 0.000 0.464 154 V N 0.061 120.012 119.914 0.061 0.000 2.539 154 V HA 0.294 4.419 4.120 0.008 0.000 0.292 154 V C 0.119 176.107 176.094 -0.176 0.000 1.045 154 V CA -1.121 61.117 62.300 -0.104 0.000 0.945 154 V CB 0.939 32.615 31.823 -0.245 0.000 0.993 154 V HN 0.149 nan 8.190 nan 0.000 0.464 155 L N 4.004 124.942 121.223 -0.475 0.000 2.667 155 L HA 0.159 4.504 4.340 0.008 0.000 0.278 155 L C 0.238 176.786 176.870 -0.536 0.000 1.217 155 L CA 1.304 55.579 54.840 -0.943 0.000 0.935 155 L CB -0.285 41.291 42.059 -0.804 0.000 1.193 155 L HN 0.838 nan 8.230 nan 0.000 0.493 156 Q N 5.012 124.501 119.800 -0.518 0.000 2.306 156 Q HA 0.475 4.820 4.340 0.008 0.000 0.265 156 Q C -0.692 175.086 176.000 -0.371 0.000 1.022 156 Q CA -0.485 55.114 55.803 -0.340 0.000 0.853 156 Q CB 2.095 30.696 28.738 -0.229 0.000 1.327 156 Q HN 0.787 nan 8.270 nan 0.000 0.449 157 E N 0.904 120.837 120.200 -0.445 0.000 2.392 157 E HA 0.768 5.123 4.350 0.008 0.000 0.269 157 E C -1.365 175.012 176.600 -0.371 0.000 0.924 157 E CA -1.081 55.070 56.400 -0.414 0.000 0.784 157 E CB 2.081 31.548 29.700 -0.389 0.000 1.292 157 E HN 0.246 nan 8.360 nan 0.000 0.447 158 L N 1.347 122.455 121.223 -0.191 0.000 2.565 158 L HA 0.437 4.782 4.340 0.008 0.000 0.261 158 L C -2.077 174.767 176.870 -0.043 0.000 0.932 158 L CA -0.248 54.543 54.840 -0.083 0.000 0.878 158 L CB 2.176 44.200 42.059 -0.058 0.000 1.333 158 L HN 0.650 nan 8.230 nan 0.000 0.409 159 N N 2.685 121.381 118.700 -0.006 0.000 2.488 159 N HA 0.688 5.433 4.740 0.008 0.000 0.274 159 N C -0.799 174.691 175.510 -0.034 0.000 1.111 159 N CA -0.049 52.992 53.050 -0.015 0.000 0.974 159 N CB 1.589 40.079 38.487 0.004 0.000 1.089 159 N HN 0.544 nan 8.380 nan 0.000 0.465 160 V N -1.101 118.780 119.914 -0.054 0.000 3.078 160 V HA 0.711 4.836 4.120 0.008 0.000 0.311 160 V C -0.342 175.710 176.094 -0.071 0.000 1.138 160 V CA -0.773 61.492 62.300 -0.059 0.000 1.007 160 V CB 2.007 33.790 31.823 -0.065 0.000 1.045 160 V HN 0.506 nan 8.190 nan 0.000 0.432 161 T N 1.896 116.420 114.554 -0.050 0.000 2.823 161 T HA 0.582 4.936 4.350 0.008 0.000 0.279 161 T C -0.219 174.417 174.700 -0.108 0.000 0.998 161 T CA -0.379 61.678 62.100 -0.070 0.000 0.994 161 T CB 1.540 70.384 68.868 -0.040 0.000 0.960 161 T HN 0.748 nan 8.240 nan 0.000 0.448 162 V N 4.383 124.204 119.914 -0.155 0.000 2.521 162 V HA 0.300 4.425 4.120 0.008 0.000 0.286 162 V C 0.500 176.419 176.094 -0.293 0.000 1.034 162 V CA -0.166 62.024 62.300 -0.183 0.000 1.045 162 V CB 0.529 32.260 31.823 -0.152 0.000 0.974 162 V HN 0.745 nan 8.190 nan 0.000 0.480 163 V N 2.739 122.514 119.914 -0.231 0.000 2.864 163 V HA 0.709 4.834 4.120 0.008 0.000 0.314 163 V C 0.521 176.641 176.094 0.043 0.000 1.073 163 V CA 0.175 62.339 62.300 -0.226 0.000 0.956 163 V CB 2.001 33.852 31.823 0.045 0.000 1.023 163 V HN 0.843 nan 8.190 nan 0.000 0.435 164 T N 0.320 115.117 114.554 0.406 0.000 3.010 164 T HA 0.287 4.642 4.350 0.008 0.000 0.257 164 T C 0.408 175.218 174.700 0.184 0.000 1.020 164 T CA 0.317 62.550 62.100 0.222 0.000 0.938 164 T CB -0.359 68.630 68.868 0.201 0.000 1.049 164 T HN 1.053 nan 8.240 nan 0.000 0.522 165 F N 2.749 122.783 119.950 0.140 0.000 2.529 165 F HA 0.498 5.028 4.527 0.004 0.000 0.365 165 F C 0.199 176.100 175.800 0.167 0.000 1.102 165 F CA -2.314 55.751 58.000 0.108 0.000 1.271 165 F CB -0.250 38.788 39.000 0.063 0.000 1.120 165 F HN 0.191 nan 8.300 nan 0.000 0.579 178 P HA -0.086 nan 4.420 nan 0.000 0.226 178 P C 0.658 178.029 177.300 0.117 0.000 1.153 178 P CA 1.012 64.165 63.100 0.089 0.000 0.777 178 P CB 0.024 31.766 31.700 0.069 0.000 0.794 179 H N -0.902 118.217 119.070 0.081 0.000 2.457 179 H HA 0.063 4.624 4.556 0.009 0.000 0.294 179 H C 0.332 175.746 175.328 0.145 0.000 1.064 179 H CA 1.069 57.181 56.048 0.107 0.000 1.330 179 H CB -0.151 29.691 29.762 0.134 0.000 1.395 179 H HN 0.100 nan 8.280 nan 0.000 0.541 180 N N -0.858 117.958 118.700 0.192 0.000 2.471 180 N HA 0.389 5.133 4.740 0.008 0.000 0.288 180 N C -1.272 174.274 175.510 0.061 0.000 1.220 180 N CA -0.705 52.437 53.050 0.153 0.000 0.893 180 N CB 2.069 40.725 38.487 0.281 0.000 1.256 180 N HN -0.009 nan 8.380 nan 0.000 0.534 181 I N 0.918 121.520 120.570 0.054 0.000 2.433 181 I HA 0.395 4.570 4.170 0.008 0.000 0.292 181 I C -0.678 175.411 176.117 -0.047 0.000 1.001 181 I CA -0.536 60.754 61.300 -0.017 0.000 1.119 181 I CB 1.186 39.166 38.000 -0.033 0.000 1.289 181 I HN 0.449 nan 8.210 nan 0.000 0.438 182 c N 3.555 122.056 118.600 -0.166 0.000 2.470 182 c HA 0.864 5.439 4.570 0.008 0.000 0.341 182 c C 0.448 174.445 174.090 -0.156 0.000 1.190 182 c CA -0.234 55.930 56.329 -0.275 0.000 1.904 182 c CB 1.794 43.981 42.510 -0.538 0.000 2.354 182 c HN 0.866 nan 8.230 nan 0.000 0.509 183 T N -0.783 113.739 114.554 -0.052 0.000 2.843 183 T HA 0.826 5.181 4.350 0.008 0.000 0.302 183 T C -1.219 173.601 174.700 0.199 0.000 1.232 183 T CA -0.437 61.666 62.100 0.005 0.000 1.009 183 T CB 1.757 70.579 68.868 -0.076 0.000 1.254 183 T HN 0.627 nan 8.240 nan 0.000 0.504 184 F N 0.231 120.179 119.950 -0.003 0.000 2.703 184 F HA 0.669 5.195 4.527 -0.001 0.000 0.308 184 F C -1.000 174.819 175.800 0.032 0.000 1.126 184 F CA -0.725 57.312 58.000 0.061 0.000 0.959 184 F CB 1.234 40.331 39.000 0.161 0.000 1.297 184 F HN 0.635 nan 8.300 nan 0.000 0.441 185 V N 2.022 121.617 119.914 -0.532 0.000 6.957 185 V HA 0.615 4.740 4.120 0.008 0.000 0.264 185 V C -0.012 175.730 176.094 -0.588 0.000 1.687 185 V CA -0.809 61.270 62.300 -0.369 0.000 0.585 185 V CB 0.136 31.801 31.823 -0.264 0.000 1.615 185 V HN 0.788 nan 8.190 nan 0.000 0.353 186 R N 0.534 120.968 120.500 -0.110 0.000 1.070 186 R HA -0.169 4.176 4.340 0.008 0.000 0.423 186 R C -0.313 175.922 176.300 -0.108 0.000 1.363 186 R CA 0.318 56.367 56.100 -0.085 0.000 1.323 186 R CB -0.250 30.002 30.300 -0.079 0.000 3.683 186 R HN 0.684 nan 8.270 nan 0.000 0.499 187 K N 2.210 122.576 120.400 -0.056 0.000 2.315 187 K HA 0.459 4.784 4.320 0.008 0.000 0.291 187 K C -0.831 175.741 176.600 -0.047 0.000 1.074 187 K CA 0.551 56.814 56.287 -0.041 0.000 0.936 187 K CB 0.560 33.062 32.500 0.003 0.000 1.049 187 K HN 0.531 nan 8.250 nan 0.000 0.471 188 A N 2.962 125.733 122.820 -0.081 0.000 2.608 188 A HA 0.802 5.127 4.320 0.008 0.000 0.292 188 A C -0.623 176.920 177.584 -0.069 0.000 1.066 188 A CA -0.207 51.791 52.037 -0.067 0.000 0.676 188 A CB 1.522 20.477 19.000 -0.075 0.000 1.277 188 A HN 0.881 nan 8.150 nan 0.000 0.413 189 G N -0.747 108.035 108.800 -0.030 0.000 2.362 189 G HA2 0.549 4.514 3.960 0.008 0.000 0.288 189 G HA3 0.549 4.514 3.960 0.008 0.000 0.288 189 G C -0.291 174.613 174.900 0.007 0.000 1.305 189 G CA -0.225 44.878 45.100 0.005 0.000 0.910 189 G HN 2.164 nan 8.290 nan 0.000 0.518 190 I N -1.920 118.666 120.570 0.026 0.000 3.194 190 I HA 0.708 4.883 4.170 0.008 0.000 0.283 190 I C 0.494 176.549 176.117 -0.103 0.000 1.199 190 I CA -0.482 60.805 61.300 -0.022 0.000 1.328 190 I CB 1.162 39.139 38.000 -0.040 0.000 1.404 190 I HN 0.905 nan 8.210 nan 0.000 0.618 191 C N 2.282 121.499 119.300 -0.139 0.000 3.272 191 C HA 0.482 4.947 4.460 0.008 0.000 0.363 191 C C -0.809 174.074 174.990 -0.177 0.000 1.514 191 C CA -0.825 58.027 59.018 -0.276 0.000 1.185 191 C CB 1.220 28.879 27.740 -0.135 0.000 1.716 191 C HN 0.728 nan 8.230 nan 0.000 0.440 192 F N 2.516 122.503 119.950 0.061 0.000 2.571 192 F HA 0.440 4.974 4.527 0.011 0.000 0.390 192 F C 1.591 177.458 175.800 0.113 0.000 1.043 192 F CA 1.782 59.828 58.000 0.077 0.000 1.164 192 F CB -0.301 38.728 39.000 0.050 0.000 1.049 192 F HN 1.028 nan 8.300 nan 0.000 0.552 193 G N 2.169 111.158 108.800 0.315 0.000 2.184 193 G HA2 -0.244 3.721 3.960 0.008 0.000 0.206 193 G HA3 -0.244 3.721 3.960 0.008 0.000 0.206 193 G C 0.783 175.856 174.900 0.288 0.000 0.995 193 G CA 0.029 45.296 45.100 0.279 0.000 0.651 193 G HN 0.533 nan 8.290 nan 0.000 0.511 194 D N 1.065 121.576 120.400 0.186 0.000 2.348 194 D HA 0.157 4.802 4.640 0.008 0.000 0.211 194 D C 1.425 177.779 176.300 0.090 0.000 0.998 194 D CA 0.822 54.895 54.000 0.123 0.000 0.873 194 D CB 0.139 40.964 40.800 0.041 0.000 0.925 194 D HN 0.445 nan 8.370 nan 0.000 0.524 195 S N -0.363 115.404 115.700 0.112 0.000 2.558 195 S HA 0.303 4.778 4.470 0.008 0.000 0.291 195 S C 1.644 176.251 174.600 0.012 0.000 1.306 195 S CA 0.440 58.704 58.200 0.108 0.000 1.056 195 S CB 1.068 64.417 63.200 0.247 0.000 0.836 195 S HN 0.423 nan 8.310 nan 0.000 0.504 196 G N 1.879 110.679 108.800 0.000 0.000 2.304 196 G HA2 -0.217 3.748 3.960 0.008 0.000 0.252 196 G HA3 -0.217 3.748 3.960 0.008 0.000 0.252 196 G C 0.521 175.453 174.900 0.055 0.000 1.014 196 G CA 0.096 45.188 45.100 -0.013 0.000 0.619 196 G HN 1.219 nan 8.290 nan 0.000 0.525 197 G N 1.022 109.872 108.800 0.082 0.000 2.716 197 G HA2 0.514 4.478 3.960 0.008 0.000 0.251 197 G HA3 0.514 4.478 3.960 0.008 0.000 0.251 197 G C -2.004 172.987 174.900 0.150 0.000 1.224 197 G CA 0.113 45.283 45.100 0.117 0.000 0.891 197 G HN 0.474 nan 8.290 nan 0.000 0.561 198 P HA 0.362 nan 4.420 nan 0.000 0.292 198 P C -1.246 176.150 177.300 0.159 0.000 1.300 198 P CA -0.826 62.367 63.100 0.154 0.000 0.900 198 P CB 2.300 34.069 31.700 0.116 0.000 1.139 199 L N 3.136 124.422 121.223 0.105 0.000 2.276 199 L HA 0.439 4.784 4.340 0.008 0.000 0.286 199 L C -0.843 175.978 176.870 -0.082 0.000 1.024 199 L CA -0.583 54.213 54.840 -0.073 0.000 0.826 199 L CB 0.068 41.921 42.059 -0.344 0.000 1.211 199 L HN 0.158 nan 8.230 nan 0.000 0.422 200 I N 5.235 125.763 120.570 -0.070 0.000 2.321 200 I HA 0.378 4.553 4.170 0.008 0.000 0.291 200 I C -0.757 175.313 176.117 -0.078 0.000 0.998 200 I CA 0.127 61.382 61.300 -0.076 0.000 1.227 200 I CB 0.991 38.970 38.000 -0.035 0.000 1.368 200 I HN 0.603 nan 8.210 nan 0.000 0.466 201 c N 5.633 124.184 118.600 -0.082 0.000 2.397 201 c HA 0.581 5.155 4.570 0.008 0.000 0.325 201 c C -0.529 173.528 174.090 -0.055 0.000 1.201 201 c CA -0.932 55.355 56.329 -0.071 0.000 1.377 201 c CB 0.287 42.747 42.510 -0.082 0.000 2.038 201 c HN 0.902 nan 8.230 nan 0.000 0.457 208 I N 1.154 121.665 120.570 -0.098 0.000 2.608 208 I HA 0.471 4.646 4.170 0.008 0.000 0.295 208 I C -0.276 175.768 176.117 -0.121 0.000 1.049 208 I CA -1.133 60.101 61.300 -0.109 0.000 1.063 208 I CB 2.872 40.830 38.000 -0.069 0.000 1.248 208 I HN 0.044 nan 8.210 nan 0.000 0.424 209 I N 5.387 125.878 120.570 -0.131 0.000 2.363 209 I HA 0.095 4.270 4.170 0.008 0.000 0.292 209 I C 0.511 176.601 176.117 -0.044 0.000 1.075 209 I CA 0.268 61.509 61.300 -0.098 0.000 1.333 209 I CB 0.425 38.369 38.000 -0.093 0.000 1.415 209 I HN 0.697 nan 8.210 nan 0.000 0.502 210 Q N 5.744 125.517 119.800 -0.044 0.000 2.391 210 Q HA 0.318 4.663 4.340 0.008 0.000 0.243 210 Q C 0.471 176.476 176.000 0.008 0.000 0.874 210 Q CA 0.158 55.944 55.803 -0.029 0.000 0.950 210 Q CB 1.546 30.244 28.738 -0.065 0.000 1.103 210 Q HN 0.810 nan 8.270 nan 0.000 0.544 211 G N 0.231 109.043 108.800 0.021 0.000 2.658 211 G HA2 0.711 4.676 3.960 0.008 0.000 0.292 211 G HA3 0.711 4.676 3.960 0.008 0.000 0.292 211 G C -1.287 173.776 174.900 0.271 0.000 1.320 211 G CA -0.507 44.682 45.100 0.150 0.000 0.933 211 G HN 0.013 nan 8.290 nan 0.000 0.476 212 I N 0.639 121.414 120.570 0.343 0.000 2.499 212 I HA 0.203 4.378 4.170 0.008 0.000 0.288 212 I C -1.183 175.026 176.117 0.153 0.000 1.048 212 I CA -0.919 60.527 61.300 0.243 0.000 1.062 212 I CB 2.373 40.452 38.000 0.133 0.000 1.238 212 I HN 0.326 nan 8.210 nan 0.000 0.426 213 D N 4.331 124.714 120.400 -0.029 0.000 2.426 213 D HA 0.017 4.662 4.640 0.008 0.000 0.261 213 D C 0.567 176.774 176.300 -0.155 0.000 1.245 213 D CA 0.408 54.118 54.000 -0.483 0.000 0.917 213 D CB 1.004 41.593 40.800 -0.351 0.000 1.123 213 D HN 0.359 nan 8.370 nan 0.000 0.508 214 S N 1.754 117.335 115.700 -0.198 0.000 2.432 214 S HA 0.335 4.810 4.470 0.008 0.000 0.203 214 S C 0.049 174.684 174.600 0.058 0.000 0.987 214 S CA -0.050 58.186 58.200 0.059 0.000 0.908 214 S CB 0.112 63.376 63.200 0.106 0.000 0.883 214 S HN 0.522 nan 8.310 nan 0.000 0.577 215 F N 0.645 120.545 119.950 -0.083 0.000 2.685 215 F HA 0.796 5.330 4.527 0.012 0.000 0.315 215 F C -0.944 174.843 175.800 -0.022 0.000 1.126 215 F CA -1.510 56.425 58.000 -0.109 0.000 0.950 215 F CB 1.323 40.216 39.000 -0.178 0.000 1.360 215 F HN 0.065 nan 8.300 nan 0.000 0.469 216 V N -0.174 119.851 119.914 0.184 0.000 2.960 216 V HA 0.689 4.813 4.120 0.008 0.000 0.315 216 V C -0.785 175.447 176.094 0.231 0.000 1.087 216 V CA -1.109 61.289 62.300 0.163 0.000 0.982 216 V CB 1.891 33.714 31.823 0.001 0.000 1.039 216 V HN 0.894 nan 8.190 nan 0.000 0.437 217 I N 4.038 124.741 120.570 0.222 0.000 2.336 217 I HA 0.296 4.471 4.170 0.008 0.000 0.292 217 I C 0.676 176.907 176.117 0.190 0.000 0.991 217 I CA -0.128 61.200 61.300 0.047 0.000 1.227 217 I CB 1.184 39.013 38.000 -0.286 0.000 1.366 217 I HN 1.117 nan 8.210 nan 0.000 0.466 218 W N 5.417 126.695 121.300 -0.037 0.000 0.688 218 W HA -0.351 4.313 4.660 0.007 0.000 0.217 218 W C 0.497 177.100 176.519 0.140 0.000 0.919 218 W CA 1.975 59.357 57.345 0.062 0.000 0.341 218 W CB -1.097 28.438 29.460 0.125 0.000 1.913 218 W HN 0.686 nan 8.180 nan 0.000 1.347 219 G N -1.586 107.345 108.800 0.218 0.000 3.091 219 G HA2 0.405 4.370 3.960 0.008 0.000 0.137 219 G HA3 0.405 4.370 3.960 0.008 0.000 0.137 219 G C 0.528 175.477 174.900 0.082 0.000 1.180 219 G CA 1.134 46.300 45.100 0.110 0.000 1.466 219 G HN 1.211 nan 8.290 nan 0.000 0.704 220 A N 0.962 123.826 122.820 0.072 0.000 2.067 220 A HA -0.041 4.284 4.320 0.008 0.000 0.273 220 A C 1.895 179.553 177.584 0.123 0.000 1.279 220 A CA 2.458 54.540 52.037 0.075 0.000 0.871 220 A CB -1.744 17.276 19.000 0.033 0.000 1.023 220 A HN 1.704 nan 8.150 nan 0.000 0.347 221 T N -2.341 112.335 114.554 0.203 0.000 2.915 221 T HA -0.033 4.322 4.350 0.008 0.000 0.269 221 T C 1.120 175.898 174.700 0.129 0.000 1.071 221 T CA 0.680 62.910 62.100 0.217 0.000 1.132 221 T CB -0.226 68.840 68.868 0.329 0.000 0.878 221 T HN 0.853 nan 8.240 nan 0.000 0.479 222 R N -0.613 119.986 120.500 0.165 0.000 3.872 222 R HA -0.104 4.241 4.340 0.008 0.000 0.341 222 R C 0.598 177.048 176.300 0.249 0.000 1.172 222 R CA 0.810 57.034 56.100 0.206 0.000 0.901 222 R CB -1.921 28.431 30.300 0.087 0.000 1.422 222 R HN 0.436 nan 8.270 nan 0.000 0.523 223 L N -1.266 119.996 121.223 0.066 0.000 2.713 223 L HA 0.350 4.695 4.340 0.008 0.000 0.223 223 L C -0.159 176.358 176.870 -0.589 0.000 1.040 223 L CA 0.531 55.125 54.840 -0.410 0.000 0.894 223 L CB 0.556 42.085 42.059 -0.883 0.000 1.361 223 L HN -0.052 nan 8.230 nan 0.000 0.490 224 F N 0.581 120.612 119.950 0.135 0.000 2.538 224 F HA 0.563 5.095 4.527 0.008 0.000 0.325 224 F C -2.157 173.767 175.800 0.207 0.000 1.066 224 F CA -2.772 55.255 58.000 0.045 0.000 0.946 224 F CB 0.118 39.192 39.000 0.123 0.000 1.199 224 F HN -0.169 nan 8.300 nan 0.000 0.473 225 P HA 0.214 nan 4.420 nan 0.000 0.277 225 P C -1.181 176.245 177.300 0.211 0.000 1.271 225 P CA -0.393 62.774 63.100 0.112 0.000 0.795 225 P CB 0.710 32.168 31.700 -0.404 0.000 1.101 226 D N -0.406 120.086 120.400 0.153 0.000 2.217 226 D HA 0.440 5.085 4.640 0.008 0.000 0.248 226 D C -0.631 175.712 176.300 0.071 0.000 1.008 226 D CA 0.118 54.242 54.000 0.206 0.000 0.914 226 D CB 0.524 41.452 40.800 0.213 0.000 1.182 226 D HN 0.110 nan 8.370 nan 0.000 0.451 227 F N 0.780 120.539 119.950 -0.318 0.000 2.480 227 F HA 0.518 5.054 4.527 0.015 0.000 0.329 227 F C -0.216 175.330 175.800 -0.423 0.000 1.091 227 F CA -0.759 56.998 58.000 -0.404 0.000 0.972 227 F CB 1.015 39.310 39.000 -1.175 0.000 1.150 227 F HN 0.088 nan 8.300 nan 0.000 0.467 228 F N -0.100 119.824 119.950 -0.044 0.000 2.576 228 F HA 0.478 5.014 4.527 0.015 0.000 0.313 228 F C 0.206 176.032 175.800 0.043 0.000 1.078 228 F CA -1.098 56.906 58.000 0.006 0.000 0.921 228 F CB 1.916 40.909 39.000 -0.012 0.000 1.232 228 F HN 0.229 nan 8.300 nan 0.000 0.459 229 T N 1.928 116.620 114.554 0.230 0.000 2.901 229 T HA 0.132 4.487 4.350 0.008 0.000 0.301 229 T C 0.301 175.116 174.700 0.191 0.000 1.012 229 T CA -0.341 61.870 62.100 0.186 0.000 1.135 229 T CB 0.286 69.233 68.868 0.131 0.000 0.936 229 T HN 0.447 nan 8.240 nan 0.000 0.539 230 R N 3.804 124.390 120.500 0.142 0.000 2.429 230 R HA 0.212 4.557 4.340 0.008 0.000 0.302 230 R C 1.060 177.460 176.300 0.166 0.000 1.268 230 R CA -0.270 55.884 56.100 0.089 0.000 1.090 230 R CB -0.361 29.922 30.300 -0.028 0.000 1.102 230 R HN 0.535 nan 8.270 nan 0.000 0.522 231 V N 3.952 123.972 119.914 0.178 0.000 2.317 231 V HA -0.365 3.760 4.120 0.008 0.000 0.251 231 V C 2.305 178.494 176.094 0.158 0.000 1.065 231 V CA 2.386 64.820 62.300 0.223 0.000 1.049 231 V CB -0.673 31.230 31.823 0.134 0.000 0.651 231 V HN 0.902 nan 8.190 nan 0.000 0.450 232 A N -0.625 122.216 122.820 0.036 0.000 2.076 232 A HA -0.135 4.190 4.320 0.008 0.000 0.220 232 A C 2.151 179.671 177.584 -0.108 0.000 1.160 232 A CA 1.583 53.607 52.037 -0.021 0.000 0.653 232 A CB -0.513 18.467 19.000 -0.034 0.000 0.801 232 A HN 0.569 nan 8.150 nan 0.000 0.455 233 L N -2.253 118.806 121.223 -0.274 0.000 2.201 233 L HA -0.135 4.210 4.340 0.008 0.000 0.212 233 L C 1.474 177.975 176.870 -0.615 0.000 1.105 233 L CA 0.938 55.457 54.840 -0.535 0.000 0.775 233 L CB -0.375 41.171 42.059 -0.856 0.000 0.913 233 L HN 0.565 nan 8.230 nan 0.000 0.440 234 Y N -2.634 117.709 120.300 0.072 0.000 2.507 234 Y HA 0.139 4.693 4.550 0.007 0.000 0.254 234 Y C 1.942 177.968 175.900 0.211 0.000 1.171 234 Y CA -0.359 57.844 58.100 0.172 0.000 1.238 234 Y CB -0.513 38.080 38.460 0.222 0.000 1.148 234 Y HN -0.196 nan 8.280 nan 0.000 0.525 235 V N 0.284 120.299 119.914 0.169 0.000 2.287 235 V HA -0.306 3.819 4.120 0.008 0.000 0.248 235 V C 1.771 177.913 176.094 0.079 0.000 1.053 235 V CA 2.320 64.683 62.300 0.103 0.000 1.027 235 V CB -0.231 31.614 31.823 0.038 0.000 0.646 235 V HN 0.366 nan 8.190 nan 0.000 0.447 236 D N -1.581 118.872 120.400 0.088 0.000 2.144 236 D HA -0.192 4.453 4.640 0.008 0.000 0.200 236 D C 1.702 178.060 176.300 0.096 0.000 0.978 236 D CA 1.249 55.288 54.000 0.066 0.000 0.833 236 D CB -0.245 40.592 40.800 0.062 0.000 0.961 236 D HN 0.699 nan 8.370 nan 0.000 0.470 237 W N 1.480 122.786 121.300 0.009 0.000 2.381 237 W HA -0.046 4.618 4.660 0.007 0.000 0.301 237 W C 1.886 178.373 176.519 -0.054 0.000 1.205 237 W CA 0.939 58.289 57.345 0.009 0.000 1.285 237 W CB -0.354 29.159 29.460 0.088 0.000 1.133 237 W HN -0.143 nan 8.180 nan 0.000 0.521 238 I N 0.750 121.223 120.570 -0.161 0.000 2.286 238 I HA -0.282 3.893 4.170 0.008 0.000 0.248 238 I C 2.709 178.533 176.117 -0.490 0.000 1.115 238 I CA 1.287 62.290 61.300 -0.494 0.000 1.392 238 I CB -0.681 37.210 38.000 -0.182 0.000 1.065 238 I HN -0.041 nan 8.210 nan 0.000 0.418 239 R N 0.192 120.520 120.500 -0.287 0.000 2.070 239 R HA -0.129 4.216 4.340 0.008 0.000 0.233 239 R C 2.582 178.697 176.300 -0.309 0.000 1.137 239 R CA 1.705 57.649 56.100 -0.259 0.000 0.945 239 R CB -0.506 29.709 30.300 -0.140 0.000 0.845 239 R HN 0.222 nan 8.270 nan 0.000 0.430 240 S N -0.205 115.333 115.700 -0.270 0.000 2.368 240 S HA -0.109 4.366 4.470 0.008 0.000 0.225 240 S C 1.847 176.217 174.600 -0.382 0.000 1.030 240 S CA 1.617 59.666 58.200 -0.251 0.000 0.999 240 S CB -0.130 62.978 63.200 -0.154 0.000 0.844 240 S HN 0.380 nan 8.310 nan 0.000 0.459 241 T N 2.561 116.755 114.554 -0.600 0.000 2.833 241 T HA 0.041 4.396 4.350 0.008 0.000 0.269 241 T C 1.656 175.832 174.700 -0.873 0.000 1.054 241 T CA 0.717 62.326 62.100 -0.817 0.000 1.135 241 T CB -0.179 67.930 68.868 -1.264 0.000 0.869 241 T HN 0.238 nan 8.240 nan 0.000 0.466 242 L N -0.136 120.554 121.223 -0.889 0.000 2.027 242 L HA 0.039 4.384 4.340 0.008 0.000 0.206 242 L C 1.230 177.737 176.870 -0.605 0.000 1.074 242 L CA 1.452 55.648 54.840 -1.072 0.000 0.745 242 L CB -0.171 41.354 42.059 -0.891 0.000 0.898 242 L HN 0.244 nan 8.230 nan 0.000 0.433 243 R N 0.000 120.256 120.500 -0.407 0.000 2.786 243 R HA 0.000 4.345 4.340 0.008 0.000 0.208 243 R CA 0.000 55.962 56.100 -0.231 0.000 0.921 243 R CB 0.000 30.198 30.300 -0.171 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535