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 2heg_1_B DATA FIRST_RESID 2 DATA SEQUENCE SPSPLNPGTN VARLAEQAPI HWVSVAQIEN SLAGRPPMAV GFXIDDTVLF DATA SEQUENCE SSPGFWRGKK TFSPESEDYL KNPVFWEKMN NGWDEFSIPK EVARQLIDMH DATA SEQUENCE VRRGDAIFFV TGRSPTKTET VSKTLADNFH IPATNMNPVI FAGDKPGQNT DATA SEQUENCE KSQWLQDKNI RIFYGDSDND ITAARDVGAR GIRILRASNS TYKPLPQAGA DATA SEQUENCE FGEEVIVNSE Y 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 P HA 0.471 nan 4.420 nan 0.000 0.269 3 P C -0.698 176.605 177.300 0.005 0.000 1.209 3 P CA -0.325 62.778 63.100 0.005 0.000 0.776 3 P CB 0.510 32.212 31.700 0.004 0.000 0.876 4 S N 2.013 117.716 115.700 0.005 0.000 2.567 4 S HA 0.390 4.852 4.470 -0.014 0.000 0.262 4 S C -2.195 172.407 174.600 0.004 0.000 1.237 4 S CA -1.409 56.794 58.200 0.005 0.000 1.093 4 S CB -0.802 62.402 63.200 0.006 0.000 1.095 4 S HN 0.215 nan 8.310 nan 0.000 0.489 5 P HA 0.094 nan 4.420 nan 0.000 0.269 5 P C 1.039 178.341 177.300 0.003 0.000 1.209 5 P CA -0.584 62.518 63.100 0.003 0.000 0.776 5 P CB 0.515 32.217 31.700 0.003 0.000 0.876 6 L N 1.791 123.015 121.223 0.002 0.000 2.042 6 L HA -0.106 4.226 4.340 -0.014 0.000 0.210 6 L C 0.369 177.240 176.870 0.002 0.000 1.076 6 L CA 1.910 56.751 54.840 0.002 0.000 0.749 6 L CB -0.416 41.644 42.059 0.002 0.000 0.893 6 L HN 0.348 nan 8.230 nan 0.000 0.432 7 N N 0.111 118.812 118.700 0.002 0.000 2.776 7 N HA 0.261 4.993 4.740 -0.014 0.000 0.245 7 N C -1.789 173.722 175.510 0.002 0.000 1.121 7 N CA -0.733 52.318 53.050 0.001 0.000 0.852 7 N CB 1.017 39.504 38.487 0.001 0.000 1.142 7 N HN 0.260 nan 8.380 nan 0.000 0.514 8 P HA 0.041 nan 4.420 nan 0.000 0.225 8 P C 0.811 178.113 177.300 0.003 0.000 1.156 8 P CA 0.697 63.799 63.100 0.003 0.000 0.787 8 P CB 0.582 32.285 31.700 0.004 0.000 0.802 9 G N -0.889 107.913 108.800 0.002 0.000 2.804 9 G HA2 -0.077 3.875 3.960 -0.014 0.000 0.230 9 G HA3 -0.077 3.875 3.960 -0.014 0.000 0.230 9 G C -0.467 174.435 174.900 0.003 0.000 1.386 9 G CA -0.039 45.062 45.100 0.002 0.000 0.875 9 G HN 0.613 nan 8.290 nan 0.000 0.557 10 T N -1.060 113.496 114.554 0.003 0.000 2.665 10 T HA 0.673 5.014 4.350 -0.014 0.000 0.303 10 T C -0.770 173.932 174.700 0.004 0.000 1.334 10 T CA 0.573 62.675 62.100 0.004 0.000 1.011 10 T CB 1.449 70.320 68.868 0.004 0.000 1.573 10 T HN 2.119 nan 8.240 nan 0.000 0.492 11 N N -0.869 117.834 118.700 0.005 0.000 2.825 11 N HA 0.431 5.162 4.740 -0.014 0.000 0.253 11 N C 0.060 175.574 175.510 0.005 0.000 1.426 11 N CA -0.641 52.411 53.050 0.005 0.000 0.851 11 N CB 1.144 39.633 38.487 0.005 0.000 1.470 11 N HN 0.298 nan 8.380 nan 0.000 0.517 12 V N -0.023 119.894 119.914 0.005 0.000 3.041 12 V HA 0.078 4.190 4.120 -0.014 0.000 0.260 12 V C 1.977 178.076 176.094 0.007 0.000 1.105 12 V CA 1.915 64.218 62.300 0.006 0.000 1.125 12 V CB -1.129 30.697 31.823 0.005 0.000 0.730 12 V HN 0.841 nan 8.190 nan 0.000 0.479 13 A N 0.509 123.334 122.820 0.008 0.000 1.877 13 A HA -0.236 4.076 4.320 -0.014 0.000 0.216 13 A C 2.252 179.843 177.584 0.011 0.000 1.186 13 A CA 2.029 54.071 52.037 0.009 0.000 0.620 13 A CB -0.601 18.404 19.000 0.008 0.000 0.822 13 A HN 0.518 nan 8.150 nan 0.000 0.443 14 R N 0.033 120.539 120.500 0.011 0.000 2.081 14 R HA -0.002 4.330 4.340 -0.014 0.000 0.235 14 R C 1.893 178.201 176.300 0.014 0.000 1.131 14 R CA 1.581 57.689 56.100 0.012 0.000 0.960 14 R CB -0.839 29.467 30.300 0.011 0.000 0.856 14 R HN 0.516 nan 8.270 nan 0.000 0.436 15 L N -0.504 120.725 121.223 0.011 0.000 2.083 15 L HA -0.083 4.249 4.340 -0.014 0.000 0.209 15 L C 2.132 179.009 176.870 0.012 0.000 1.083 15 L CA 1.434 56.280 54.840 0.010 0.000 0.752 15 L CB -0.413 41.650 42.059 0.006 0.000 0.899 15 L HN 0.316 nan 8.230 nan 0.000 0.433 16 A N -1.267 121.561 122.820 0.013 0.000 2.275 16 A HA 0.006 4.317 4.320 -0.014 0.000 0.212 16 A C 0.944 178.542 177.584 0.024 0.000 1.201 16 A CA -0.247 51.799 52.037 0.016 0.000 0.843 16 A CB -0.234 18.774 19.000 0.013 0.000 0.873 16 A HN 0.316 nan 8.150 nan 0.000 0.492 17 E N 1.192 121.407 120.200 0.025 0.000 2.415 17 E HA 0.091 4.432 4.350 -0.014 0.000 0.263 17 E C -0.622 176.006 176.600 0.047 0.000 0.995 17 E CA 0.204 56.624 56.400 0.032 0.000 0.915 17 E CB 0.287 30.003 29.700 0.028 0.000 0.951 17 E HN 0.314 nan 8.360 nan 0.000 0.449 18 Q N 1.645 121.480 119.800 0.058 0.000 2.353 18 Q HA 0.432 4.764 4.340 -0.014 0.000 0.268 18 Q C -0.879 175.173 176.000 0.087 0.000 1.045 18 Q CA -0.738 55.120 55.803 0.092 0.000 0.811 18 Q CB 2.082 30.883 28.738 0.106 0.000 1.305 18 Q HN 0.628 nan 8.270 nan 0.000 0.447 19 A N 3.800 126.686 122.820 0.110 0.000 2.425 19 A HA 0.425 4.737 4.320 -0.014 0.000 0.249 19 A C -1.860 175.757 177.584 0.055 0.000 1.084 19 A CA -0.963 51.115 52.037 0.068 0.000 0.781 19 A CB -0.270 18.766 19.000 0.060 0.000 1.019 19 A HN 0.411 nan 8.150 nan 0.000 0.490 20 P HA 0.236 nan 4.420 nan 0.000 0.252 20 P C -0.918 176.337 177.300 -0.076 0.000 1.727 20 P CA 0.251 63.343 63.100 -0.014 0.000 1.134 20 P CB -0.210 31.479 31.700 -0.019 0.000 1.876 21 I N 1.892 122.384 120.570 -0.130 0.000 2.441 21 I HA 0.201 4.363 4.170 -0.014 0.000 0.295 21 I C 0.727 176.682 176.117 -0.270 0.000 0.994 21 I CA -0.986 60.097 61.300 -0.361 0.000 1.144 21 I CB 1.301 38.759 38.000 -0.904 0.000 1.314 21 I HN 0.388 nan 8.210 nan 0.000 0.445 22 H N 5.733 124.616 119.070 -0.312 0.000 3.092 22 H HA 0.148 4.694 4.556 -0.017 0.000 0.263 22 H C -0.942 174.290 175.328 -0.160 0.000 1.611 22 H CA -0.557 55.395 56.048 -0.159 0.000 1.457 22 H CB 0.175 29.883 29.762 -0.089 0.000 1.731 22 H HN 0.469 nan 8.280 nan 0.000 0.532 23 W N 4.945 126.357 121.300 0.188 0.000 2.218 23 W HA 0.272 4.939 4.660 0.012 0.000 0.326 23 W C -0.163 176.393 176.519 0.061 0.000 1.276 23 W CA -0.455 56.938 57.345 0.080 0.000 1.210 23 W CB 0.824 30.323 29.460 0.066 0.000 1.143 23 W HN 0.258 nan 8.180 nan 0.000 0.563 24 V N 0.184 120.262 119.914 0.274 0.000 3.130 24 V HA 0.798 4.910 4.120 -0.014 0.000 0.310 24 V C -0.242 175.933 176.094 0.135 0.000 1.158 24 V CA -1.168 61.216 62.300 0.140 0.000 1.029 24 V CB 1.399 33.224 31.823 0.003 0.000 1.057 24 V HN 0.527 nan 8.190 nan 0.000 0.436 25 S N 0.799 116.552 115.700 0.088 0.000 2.681 25 S HA 0.614 5.075 4.470 -0.014 0.000 0.299 25 S C 0.822 175.450 174.600 0.046 0.000 1.113 25 S CA -0.098 58.135 58.200 0.056 0.000 1.013 25 S CB 1.495 64.718 63.200 0.038 0.000 1.076 25 S HN 1.075 nan 8.310 nan 0.000 0.534 26 V N 1.506 121.435 119.914 0.026 0.000 2.332 26 V HA -0.200 3.912 4.120 -0.014 0.000 0.248 26 V C 2.969 179.069 176.094 0.009 0.000 1.055 26 V CA 2.502 64.811 62.300 0.014 0.000 1.038 26 V CB -1.748 30.070 31.823 -0.009 0.000 0.651 26 V HN 1.016 nan 8.190 nan 0.000 0.450 27 A N -0.907 121.919 122.820 0.010 0.000 1.933 27 A HA -0.287 4.025 4.320 -0.014 0.000 0.218 27 A C 2.193 179.788 177.584 0.018 0.000 1.175 27 A CA 1.958 54.001 52.037 0.009 0.000 0.628 27 A CB -0.452 18.555 19.000 0.011 0.000 0.814 27 A HN 0.632 nan 8.150 nan 0.000 0.444 28 Q N -0.518 119.301 119.800 0.031 0.000 2.079 28 Q HA -0.092 4.240 4.340 -0.014 0.000 0.200 28 Q C 2.026 178.048 176.000 0.038 0.000 0.974 28 Q CA 1.540 57.367 55.803 0.041 0.000 0.840 28 Q CB -0.326 28.448 28.738 0.058 0.000 0.898 28 Q HN 0.748 nan 8.270 nan 0.000 0.430 29 I N 0.715 121.310 120.570 0.041 0.000 2.163 29 I HA -0.308 3.854 4.170 -0.014 0.000 0.243 29 I C 2.502 178.634 176.117 0.026 0.000 1.085 29 I CA 1.365 62.695 61.300 0.050 0.000 1.347 29 I CB -0.347 37.713 38.000 0.100 0.000 1.044 29 I HN 0.306 nan 8.210 nan 0.000 0.408 30 E N 1.314 121.512 120.200 -0.004 0.000 2.070 30 E HA -0.313 4.029 4.350 -0.014 0.000 0.197 30 E C 2.080 178.677 176.600 -0.005 0.000 1.004 30 E CA 1.629 58.010 56.400 -0.031 0.000 0.805 30 E CB -0.216 29.458 29.700 -0.044 0.000 0.744 30 E HN 0.436 nan 8.360 nan 0.000 0.451 31 N N 0.229 118.934 118.700 0.008 0.000 2.149 31 N HA -0.184 4.548 4.740 -0.014 0.000 0.188 31 N C 1.924 177.445 175.510 0.020 0.000 1.019 31 N CA 1.761 54.819 53.050 0.015 0.000 0.857 31 N CB -0.146 38.353 38.487 0.021 0.000 0.997 31 N HN 0.214 nan 8.380 nan 0.000 0.426 32 S N 0.118 115.833 115.700 0.025 0.000 2.474 32 S HA -0.017 4.445 4.470 -0.014 0.000 0.235 32 S C 1.770 176.386 174.600 0.027 0.000 0.997 32 S CA 0.445 58.662 58.200 0.029 0.000 0.949 32 S CB -0.252 62.968 63.200 0.033 0.000 0.766 32 S HN 0.370 nan 8.310 nan 0.000 0.517 33 L N 1.068 122.306 121.223 0.025 0.000 2.667 33 L HA 0.448 4.780 4.340 -0.014 0.000 0.232 33 L C 1.071 177.955 176.870 0.023 0.000 1.138 33 L CA -0.243 54.614 54.840 0.029 0.000 0.921 33 L CB -0.390 41.691 42.059 0.037 0.000 1.180 33 L HN 0.286 nan 8.230 nan 0.000 0.487 34 A N 0.542 123.372 122.820 0.017 0.000 2.548 34 A HA 0.367 4.679 4.320 -0.014 0.000 0.247 34 A C 1.502 179.097 177.584 0.017 0.000 1.067 34 A CA 0.909 52.955 52.037 0.015 0.000 0.757 34 A CB -0.281 18.727 19.000 0.014 0.000 0.996 34 A HN 0.631 nan 8.150 nan 0.000 0.504 35 G N 2.140 110.950 108.800 0.018 0.000 2.205 35 G HA2 -0.237 3.715 3.960 -0.014 0.000 0.261 35 G HA3 -0.237 3.715 3.960 -0.014 0.000 0.261 35 G C 0.475 175.388 174.900 0.021 0.000 0.980 35 G CA 0.356 45.467 45.100 0.018 0.000 0.632 35 G HN 0.850 nan 8.290 nan 0.000 0.533 36 R N 1.595 122.111 120.500 0.025 0.000 2.347 36 R HA 0.342 4.674 4.340 -0.014 0.000 0.304 36 R C -1.856 174.465 176.300 0.035 0.000 1.072 36 R CA -1.104 55.014 56.100 0.030 0.000 0.980 36 R CB 0.517 30.839 30.300 0.035 0.000 0.986 36 R HN 0.309 nan 8.270 nan 0.000 0.448 37 P HA 0.160 nan 4.420 nan 0.000 0.273 37 P C -2.486 174.843 177.300 0.048 0.000 1.250 37 P CA -1.375 61.746 63.100 0.036 0.000 0.793 37 P CB -0.495 31.223 31.700 0.030 0.000 1.011 38 P HA 0.040 nan 4.420 nan 0.000 0.263 38 P C -0.101 177.239 177.300 0.067 0.000 1.175 38 P CA 0.939 64.079 63.100 0.066 0.000 0.761 38 P CB 0.018 31.753 31.700 0.059 0.000 0.794 39 M N 0.706 120.356 119.600 0.082 0.000 2.664 39 M HA 0.807 5.279 4.480 -0.014 0.000 0.279 39 M C -1.409 174.947 176.300 0.094 0.000 1.275 39 M CA -1.394 53.950 55.300 0.073 0.000 0.829 39 M CB 2.147 34.780 32.600 0.055 0.000 1.727 39 M HN 0.175 nan 8.290 nan 0.000 0.459 40 A N 1.739 124.618 122.820 0.098 0.000 2.328 40 A HA 0.675 4.986 4.320 -0.014 0.000 0.284 40 A C -0.197 177.428 177.584 0.069 0.000 1.160 40 A CA -0.481 51.657 52.037 0.169 0.000 0.818 40 A CB 0.197 19.307 19.000 0.183 0.000 1.087 40 A HN 1.232 nan 8.150 nan 0.000 0.504 41 V N 0.202 120.158 119.914 0.069 0.000 3.001 41 V HA 1.017 5.128 4.120 -0.014 0.000 0.314 41 V C 0.117 176.210 176.094 -0.001 0.000 1.099 41 V CA -0.080 62.157 62.300 -0.104 0.000 0.989 41 V CB 1.617 33.191 31.823 -0.415 0.000 1.040 41 V HN 1.412 nan 8.190 nan 0.000 0.434 42 G N 1.007 109.756 108.800 -0.085 0.000 2.563 42 G HA2 0.802 4.754 3.960 -0.014 0.000 0.302 42 G HA3 0.802 4.754 3.960 -0.014 0.000 0.302 42 G C -1.783 172.989 174.900 -0.213 0.000 1.301 42 G CA -0.699 44.476 45.100 0.124 0.000 0.965 42 G HN 0.657 nan 8.290 nan 0.000 0.480 46 D N 3.645 124.160 120.400 0.193 0.000 2.371 46 D HA 0.100 4.732 4.640 -0.014 0.000 0.256 46 D C -0.216 176.187 176.300 0.172 0.000 1.193 46 D CA 0.826 54.934 54.000 0.179 0.000 0.881 46 D CB 0.806 41.686 40.800 0.133 0.000 1.143 46 D HN 0.274 nan 8.370 nan 0.000 0.473 47 D N 1.258 121.770 120.400 0.187 0.000 3.079 47 D HA -0.158 4.473 4.640 -0.014 0.000 0.214 47 D C 0.921 177.335 176.300 0.191 0.000 1.145 47 D CA 1.314 55.443 54.000 0.215 0.000 0.958 47 D CB -0.812 40.111 40.800 0.206 0.000 1.117 47 D HN 0.402 nan 8.370 nan 0.000 0.416 48 T N -1.502 113.159 114.554 0.179 0.000 3.087 48 T HA 0.112 4.454 4.350 -0.014 0.000 0.237 48 T C 1.941 176.733 174.700 0.153 0.000 0.990 48 T CA 1.145 63.339 62.100 0.157 0.000 1.160 48 T CB 0.508 69.463 68.868 0.144 0.000 0.923 48 T HN 0.163 nan 8.240 nan 0.000 0.442 49 V N -1.434 118.577 119.914 0.162 0.000 3.455 49 V HA 0.533 4.645 4.120 -0.014 0.000 0.250 49 V C 0.242 176.515 176.094 0.300 0.000 1.230 49 V CA -0.005 62.371 62.300 0.126 0.000 1.105 49 V CB -0.120 31.646 31.823 -0.095 0.000 0.850 49 V HN 0.212 nan 8.190 nan 0.000 0.461 50 L N 0.907 122.288 121.223 0.263 0.000 2.362 50 L HA 0.520 4.852 4.340 -0.014 0.000 0.275 50 L C -0.938 176.115 176.870 0.306 0.000 0.998 50 L CA -0.736 54.272 54.840 0.279 0.000 0.820 50 L CB 2.282 44.479 42.059 0.230 0.000 1.270 50 L HN 0.233 nan 8.230 nan 0.000 0.415 51 F N 2.722 122.779 119.950 0.179 0.000 2.541 51 F HA 0.093 4.613 4.527 -0.011 0.000 0.347 51 F C 1.211 177.143 175.800 0.219 0.000 1.242 51 F CA -0.250 57.858 58.000 0.179 0.000 1.123 51 F CB 0.595 39.684 39.000 0.148 0.000 1.354 51 F HN 0.519 nan 8.300 nan 0.000 0.621 52 S N 0.673 116.368 115.700 -0.007 0.000 2.540 52 S HA -0.006 4.456 4.470 -0.014 0.000 0.218 52 S C 1.855 176.563 174.600 0.181 0.000 0.977 52 S CA 0.258 58.567 58.200 0.182 0.000 0.918 52 S CB -0.044 63.404 63.200 0.413 0.000 0.806 52 S HN 0.521 nan 8.310 nan 0.000 0.496 53 S N 3.599 119.109 115.700 -0.317 0.000 2.407 53 S HA -0.036 4.426 4.470 -0.014 0.000 0.235 53 S C -0.790 173.862 174.600 0.086 0.000 1.036 53 S CA 1.623 59.715 58.200 -0.180 0.000 1.013 53 S CB -1.274 61.568 63.200 -0.598 0.000 0.820 53 S HN 0.501 nan 8.310 nan 0.000 0.476 54 P HA -0.083 nan 4.420 nan 0.000 0.215 54 P C 1.715 179.084 177.300 0.114 0.000 1.157 54 P CA 1.419 64.603 63.100 0.140 0.000 0.874 54 P CB -0.429 31.373 31.700 0.170 0.000 0.790 55 G N -1.768 107.123 108.800 0.153 0.000 2.408 55 G HA2 -0.225 3.727 3.960 -0.014 0.000 0.217 55 G HA3 -0.225 3.727 3.960 -0.014 0.000 0.217 55 G C 1.241 176.318 174.900 0.294 0.000 1.150 55 G CA 0.310 45.500 45.100 0.151 0.000 0.776 55 G HN 0.166 nan 8.290 nan 0.000 0.542 56 F N -0.434 119.718 119.950 0.337 0.000 2.186 56 F HA 0.058 4.578 4.527 -0.012 0.000 0.299 56 F C 2.419 178.239 175.800 0.032 0.000 1.090 56 F CA 0.932 59.124 58.000 0.321 0.000 1.307 56 F CB -0.222 38.952 39.000 0.291 0.000 1.019 56 F HN 0.259 nan 8.300 nan 0.000 0.489 57 W N 1.868 123.207 121.300 0.065 0.000 2.354 57 W HA -0.242 4.412 4.660 -0.011 0.000 0.315 57 W C 2.496 178.890 176.519 -0.208 0.000 1.206 57 W CA 1.864 59.151 57.345 -0.096 0.000 1.290 57 W CB -0.733 28.691 29.460 -0.061 0.000 1.152 57 W HN 0.004 nan 8.180 nan 0.000 0.489 58 R N 0.559 120.889 120.500 -0.284 0.000 2.091 58 R HA -0.135 4.197 4.340 -0.014 0.000 0.238 58 R C 2.551 178.627 176.300 -0.374 0.000 1.136 58 R CA 2.281 58.078 56.100 -0.506 0.000 0.959 58 R CB -1.073 28.788 30.300 -0.731 0.000 0.856 58 R HN 0.259 nan 8.270 nan 0.000 0.437 59 G N 0.798 109.569 108.800 -0.048 0.000 2.421 59 G HA2 -0.304 3.647 3.960 -0.014 0.000 0.216 59 G HA3 -0.304 3.647 3.960 -0.014 0.000 0.216 59 G C 1.372 175.960 174.900 -0.520 0.000 1.171 59 G CA 0.841 46.044 45.100 0.172 0.000 0.775 59 G HN 0.326 nan 8.290 nan 0.000 0.543 60 K N 0.461 120.149 120.400 -1.187 0.000 2.026 60 K HA -0.087 4.225 4.320 -0.014 0.000 0.208 60 K C 2.530 178.707 176.600 -0.706 0.000 1.048 60 K CA 1.394 56.915 56.287 -1.277 0.000 0.929 60 K CB -0.177 31.628 32.500 -1.158 0.000 0.713 60 K HN 0.196 nan 8.250 nan 0.000 0.439 61 K N -0.406 119.534 120.400 -0.767 0.000 2.063 61 K HA -0.110 4.201 4.320 -0.014 0.000 0.208 61 K C 2.091 178.409 176.600 -0.470 0.000 1.048 61 K CA 2.015 57.916 56.287 -0.644 0.000 0.928 61 K CB -0.099 31.939 32.500 -0.771 0.000 0.713 61 K HN 0.227 nan 8.250 nan 0.000 0.442 62 T N 0.168 114.416 114.554 -0.510 0.000 2.809 62 T HA -0.037 4.305 4.350 -0.014 0.000 0.260 62 T C 1.421 175.749 174.700 -0.620 0.000 1.039 62 T CA 1.180 62.903 62.100 -0.629 0.000 1.141 62 T CB -0.110 68.225 68.868 -0.889 0.000 0.869 62 T HN 0.080 nan 8.240 nan 0.000 0.437 63 F N 1.287 121.157 119.950 -0.133 0.000 2.678 63 F HA 0.302 4.820 4.527 -0.014 0.000 0.291 63 F C 1.264 177.024 175.800 -0.068 0.000 1.123 63 F CA -0.308 57.654 58.000 -0.064 0.000 1.395 63 F CB 0.432 39.433 39.000 0.002 0.000 1.121 63 F HN 0.071 nan 8.300 nan 0.000 0.592 64 S N -0.800 114.904 115.700 0.007 0.000 2.708 64 S HA 0.260 4.722 4.470 -0.014 0.000 0.141 64 S C -2.343 172.195 174.600 -0.102 0.000 1.349 64 S CA -0.871 57.327 58.200 -0.003 0.000 1.206 64 S CB 0.470 63.731 63.200 0.101 0.000 1.603 64 S HN -0.156 nan 8.310 nan 0.000 0.415 65 P HA -0.132 nan 4.420 nan 0.000 0.218 65 P C 0.665 177.902 177.300 -0.105 0.000 1.146 65 P CA 1.480 64.471 63.100 -0.182 0.000 0.813 65 P CB 0.016 31.614 31.700 -0.168 0.000 0.778 66 E N -0.234 119.934 120.200 -0.053 0.000 2.569 66 E HA 0.220 4.562 4.350 -0.014 0.000 0.205 66 E C 0.378 176.984 176.600 0.011 0.000 1.006 66 E CA -0.153 56.236 56.400 -0.018 0.000 0.985 66 E CB 0.128 29.821 29.700 -0.012 0.000 1.060 66 E HN 0.247 nan 8.360 nan 0.000 0.460 67 S N -0.161 115.553 115.700 0.024 0.000 2.724 67 S HA 0.307 4.769 4.470 -0.014 0.000 0.278 67 S C -0.192 174.477 174.600 0.116 0.000 1.190 67 S CA -0.766 57.470 58.200 0.061 0.000 0.860 67 S CB 1.219 64.453 63.200 0.057 0.000 1.206 67 S HN -0.083 nan 8.310 nan 0.000 0.507 68 E N 0.375 120.652 120.200 0.128 0.000 2.451 68 E HA 0.188 4.530 4.350 -0.014 0.000 0.194 68 E C -0.153 176.497 176.600 0.084 0.000 1.027 68 E CA 0.030 56.529 56.400 0.166 0.000 0.914 68 E CB -0.124 29.635 29.700 0.099 0.000 1.054 68 E HN 0.532 nan 8.360 nan 0.000 0.461 69 D N 0.411 120.876 120.400 0.109 0.000 2.263 69 D HA -0.165 4.467 4.640 -0.014 0.000 0.208 69 D C 1.792 178.114 176.300 0.038 0.000 0.971 69 D CA 0.662 54.701 54.000 0.064 0.000 0.867 69 D CB -0.277 40.566 40.800 0.072 0.000 0.929 69 D HN 0.500 nan 8.370 nan 0.000 0.492 70 Y N -0.061 120.173 120.300 -0.109 0.000 2.315 70 Y HA -0.089 4.452 4.550 -0.015 0.000 0.288 70 Y C 1.821 177.523 175.900 -0.331 0.000 1.154 70 Y CA 0.755 58.701 58.100 -0.257 0.000 1.229 70 Y CB -0.764 37.441 38.460 -0.425 0.000 0.980 70 Y HN -0.084 nan 8.280 nan 0.000 0.540 71 L N 0.515 121.226 121.223 -0.853 0.000 2.465 71 L HA -0.036 4.296 4.340 -0.014 0.000 0.224 71 L C 1.381 178.404 176.870 0.255 0.000 1.145 71 L CA 0.895 55.477 54.840 -0.430 0.000 0.834 71 L CB -0.244 41.591 42.059 -0.373 0.000 0.944 71 L HN 0.194 nan 8.230 nan 0.000 0.451 72 K N -0.470 120.006 120.400 0.125 0.000 2.478 72 K HA 0.184 4.496 4.320 -0.014 0.000 0.205 72 K C -0.063 176.643 176.600 0.176 0.000 1.033 72 K CA -0.037 56.371 56.287 0.202 0.000 1.091 72 K CB 0.227 32.788 32.500 0.101 0.000 0.844 72 K HN 0.023 nan 8.250 nan 0.000 0.507 73 N N 2.061 120.846 118.700 0.142 0.000 2.501 73 N HA 0.170 4.902 4.740 -0.014 0.000 0.245 73 N C -2.187 173.361 175.510 0.064 0.000 0.974 73 N CA -2.041 51.034 53.050 0.041 0.000 0.941 73 N CB 1.799 40.246 38.487 -0.067 0.000 1.122 73 N HN -0.202 nan 8.380 nan 0.000 0.507 74 P HA -0.150 nan 4.420 nan 0.000 0.217 74 P C 1.330 178.570 177.300 -0.099 0.000 1.148 74 P CA 0.840 63.973 63.100 0.055 0.000 0.828 74 P CB 0.484 32.185 31.700 0.002 0.000 0.783 75 V N -0.993 118.788 119.914 -0.222 0.000 2.427 75 V HA -0.233 3.879 4.120 -0.014 0.000 0.248 75 V C 2.161 177.842 176.094 -0.689 0.000 1.051 75 V CA 1.684 63.758 62.300 -0.377 0.000 1.048 75 V CB -1.393 30.232 31.823 -0.330 0.000 0.666 75 V HN 0.047 nan 8.190 nan 0.000 0.456 76 F N 0.258 119.563 119.950 -1.076 0.000 2.075 76 F HA -0.162 4.357 4.527 -0.014 0.000 0.297 76 F C 2.057 177.442 175.800 -0.692 0.000 1.113 76 F CA 1.367 58.721 58.000 -1.077 0.000 1.218 76 F CB -0.616 37.854 39.000 -0.882 0.000 0.984 76 F HN 0.153 nan 8.300 nan 0.000 0.472 77 W N 1.104 121.997 121.300 -0.677 0.000 2.363 77 W HA -0.147 4.505 4.660 -0.015 0.000 0.296 77 W C 2.430 178.590 176.519 -0.598 0.000 1.212 77 W CA 0.976 57.903 57.345 -0.697 0.000 1.260 77 W CB -0.384 28.875 29.460 -0.335 0.000 1.131 77 W HN -0.011 nan 8.180 nan 0.000 0.530 78 E N 0.657 120.687 120.200 -0.284 0.000 2.085 78 E HA -0.185 4.157 4.350 -0.014 0.000 0.194 78 E C 1.964 178.308 176.600 -0.427 0.000 0.994 78 E CA 1.196 57.424 56.400 -0.287 0.000 0.801 78 E CB -0.384 29.183 29.700 -0.222 0.000 0.743 78 E HN 0.229 nan 8.360 nan 0.000 0.453 79 K N 0.323 120.317 120.400 -0.677 0.000 2.057 79 K HA -0.060 4.252 4.320 -0.014 0.000 0.206 79 K C 2.089 178.051 176.600 -1.063 0.000 1.050 79 K CA 0.718 56.371 56.287 -1.058 0.000 0.935 79 K CB -0.459 31.023 32.500 -1.697 0.000 0.715 79 K HN 0.109 nan 8.250 nan 0.000 0.439 80 M N 1.740 120.749 119.600 -0.984 0.000 2.229 80 M HA -0.071 4.401 4.480 -0.014 0.000 0.264 80 M C 0.783 176.952 176.300 -0.219 0.000 1.063 80 M CA 1.561 56.498 55.300 -0.605 0.000 1.114 80 M CB -0.156 31.785 32.600 -1.099 0.000 1.387 80 M HN 0.008 nan 8.290 nan 0.000 0.420 81 N N -0.215 118.372 118.700 -0.189 0.000 2.336 81 N HA 0.102 4.834 4.740 -0.014 0.000 0.189 81 N C -0.009 175.475 175.510 -0.043 0.000 1.113 81 N CA 0.352 53.388 53.050 -0.023 0.000 0.858 81 N CB -0.002 38.488 38.487 0.005 0.000 0.970 81 N HN 0.449 nan 8.380 nan 0.000 0.471 82 N N -0.639 117.993 118.700 -0.113 0.000 2.365 82 N HA 0.230 4.962 4.740 -0.014 0.000 0.257 82 N C 0.577 176.066 175.510 -0.036 0.000 1.287 82 N CA 0.186 53.189 53.050 -0.079 0.000 0.882 82 N CB 1.842 40.261 38.487 -0.114 0.000 1.250 82 N HN 0.254 nan 8.380 nan 0.000 0.507 83 G N -0.547 108.270 108.800 0.027 0.000 3.655 83 G HA2 -0.126 3.826 3.960 -0.014 0.000 0.219 83 G HA3 -0.126 3.826 3.960 -0.014 0.000 0.219 83 G C 0.386 175.504 174.900 0.364 0.000 0.933 83 G CA -0.417 44.774 45.100 0.152 0.000 0.856 83 G HN 0.162 nan 8.290 nan 0.000 0.523 84 W N 2.520 123.878 121.300 0.097 0.000 2.525 84 W HA 0.231 4.883 4.660 -0.013 0.000 0.259 84 W C 1.339 177.991 176.519 0.222 0.000 1.253 84 W CA 0.748 58.194 57.345 0.169 0.000 1.262 84 W CB -0.140 29.342 29.460 0.036 0.000 1.122 84 W HN 0.198 nan 8.180 nan 0.000 0.607 85 D N 0.070 120.672 120.400 0.336 0.000 2.371 85 D HA -0.110 4.522 4.640 -0.014 0.000 0.221 85 D C 1.582 177.980 176.300 0.163 0.000 0.986 85 D CA 0.718 54.858 54.000 0.233 0.000 0.899 85 D CB 0.003 40.895 40.800 0.154 0.000 0.902 85 D HN 0.222 nan 8.370 nan 0.000 0.530 86 E N -0.211 120.085 120.200 0.160 0.000 2.333 86 E HA -0.111 4.231 4.350 -0.014 0.000 0.198 86 E C 1.187 177.659 176.600 -0.214 0.000 1.007 86 E CA 0.491 56.858 56.400 -0.055 0.000 0.845 86 E CB -0.136 29.484 29.700 -0.132 0.000 0.766 86 E HN 0.451 nan 8.360 nan 0.000 0.507 87 F N 0.312 120.307 119.950 0.074 0.000 2.695 87 F HA 0.138 4.657 4.527 -0.015 0.000 0.303 87 F C 0.947 176.809 175.800 0.103 0.000 1.091 87 F CA -0.181 57.856 58.000 0.062 0.000 1.300 87 F CB 0.494 39.505 39.000 0.018 0.000 1.071 87 F HN -0.318 nan 8.300 nan 0.000 0.578 88 S N 1.270 117.118 115.700 0.246 0.000 2.565 88 S HA 0.399 4.861 4.470 -0.014 0.000 0.276 88 S C -0.002 174.712 174.600 0.190 0.000 1.326 88 S CA -0.301 58.040 58.200 0.234 0.000 1.045 88 S CB 0.695 64.022 63.200 0.212 0.000 0.918 88 S HN 0.028 nan 8.310 nan 0.000 0.505 89 I N 4.736 125.470 120.570 0.273 0.000 2.307 89 I HA 0.283 4.445 4.170 -0.014 0.000 0.289 89 I C -2.320 173.907 176.117 0.183 0.000 1.021 89 I CA -2.432 58.987 61.300 0.199 0.000 1.224 89 I CB 1.160 39.290 38.000 0.216 0.000 1.376 89 I HN 0.310 nan 8.210 nan 0.000 0.470 90 P HA 0.059 nan 4.420 nan 0.000 0.266 90 P C -0.913 176.497 177.300 0.184 0.000 1.195 90 P CA -0.159 62.988 63.100 0.079 0.000 0.768 90 P CB 0.437 31.969 31.700 -0.280 0.000 0.838 91 K N 2.601 123.181 120.400 0.299 0.000 2.234 91 K HA 0.118 4.430 4.320 -0.014 0.000 0.282 91 K C 1.137 177.863 176.600 0.210 0.000 1.039 91 K CA -0.254 56.167 56.287 0.223 0.000 0.928 91 K CB 0.872 33.484 32.500 0.188 0.000 1.039 91 K HN 0.443 nan 8.250 nan 0.000 0.470 92 E N 1.207 121.497 120.200 0.149 0.000 2.085 92 E HA -0.203 4.139 4.350 -0.014 0.000 0.194 92 E C 1.752 178.382 176.600 0.050 0.000 0.994 92 E CA 1.020 57.492 56.400 0.120 0.000 0.801 92 E CB 0.067 29.850 29.700 0.139 0.000 0.743 92 E HN 0.428 nan 8.360 nan 0.000 0.453 93 V N 1.141 121.037 119.914 -0.029 0.000 2.392 93 V HA -0.294 3.818 4.120 -0.014 0.000 0.249 93 V C 2.124 178.192 176.094 -0.042 0.000 1.059 93 V CA 2.208 64.474 62.300 -0.057 0.000 1.051 93 V CB -0.346 31.426 31.823 -0.085 0.000 0.658 93 V HN 0.333 nan 8.190 nan 0.000 0.455 94 A N -0.093 122.710 122.820 -0.028 0.000 1.930 94 A HA -0.159 4.152 4.320 -0.014 0.000 0.217 94 A C 2.262 179.734 177.584 -0.186 0.000 1.175 94 A CA 1.566 53.486 52.037 -0.195 0.000 0.627 94 A CB -0.551 18.254 19.000 -0.325 0.000 0.815 94 A HN 0.600 nan 8.150 nan 0.000 0.443 95 R N -0.476 120.102 120.500 0.130 0.000 2.091 95 R HA -0.205 4.127 4.340 -0.014 0.000 0.238 95 R C 2.424 178.778 176.300 0.090 0.000 1.136 95 R CA 1.934 58.172 56.100 0.230 0.000 0.959 95 R CB -0.397 30.058 30.300 0.258 0.000 0.856 95 R HN 0.683 nan 8.270 nan 0.000 0.437 96 Q N 0.447 120.274 119.800 0.044 0.000 2.046 96 Q HA -0.073 4.259 4.340 -0.014 0.000 0.200 96 Q C 2.273 178.272 176.000 -0.001 0.000 0.975 96 Q CA 1.149 56.964 55.803 0.020 0.000 0.836 96 Q CB -0.066 28.675 28.738 0.004 0.000 0.896 96 Q HN 0.309 nan 8.270 nan 0.000 0.428 97 L N 0.124 121.331 121.223 -0.026 0.000 2.017 97 L HA -0.196 4.136 4.340 -0.014 0.000 0.208 97 L C 2.278 179.240 176.870 0.152 0.000 1.073 97 L CA 1.058 55.912 54.840 0.024 0.000 0.745 97 L CB -0.365 41.663 42.059 -0.051 0.000 0.894 97 L HN 0.260 nan 8.230 nan 0.000 0.432 98 I N -0.290 120.271 120.570 -0.014 0.000 2.179 98 I HA -0.291 3.871 4.170 -0.014 0.000 0.242 98 I C 2.108 178.269 176.117 0.073 0.000 1.088 98 I CA 1.175 62.452 61.300 -0.038 0.000 1.357 98 I CB -0.417 37.391 38.000 -0.320 0.000 1.051 98 I HN 0.249 nan 8.210 nan 0.000 0.409 99 D N 0.554 120.993 120.400 0.065 0.000 2.123 99 D HA -0.235 4.397 4.640 -0.014 0.000 0.196 99 D C 2.082 178.413 176.300 0.051 0.000 0.992 99 D CA 1.267 55.312 54.000 0.075 0.000 0.833 99 D CB -0.296 40.548 40.800 0.073 0.000 0.954 99 D HN 0.212 nan 8.370 nan 0.000 0.455 100 M N 0.149 119.757 119.600 0.014 0.000 2.117 100 M HA -0.169 4.303 4.480 -0.014 0.000 0.262 100 M C 1.804 178.059 176.300 -0.076 0.000 1.065 100 M CA 1.667 56.931 55.300 -0.061 0.000 1.114 100 M CB -0.440 32.076 32.600 -0.139 0.000 1.361 100 M HN 0.133 nan 8.290 nan 0.000 0.408 101 H N -0.666 118.453 119.070 0.082 0.000 2.395 101 H HA -0.021 4.526 4.556 -0.014 0.000 0.299 101 H C 2.325 177.697 175.328 0.073 0.000 1.070 101 H CA 1.614 57.720 56.048 0.098 0.000 1.356 101 H CB -0.412 29.446 29.762 0.160 0.000 1.401 101 H HN 0.262 nan 8.280 nan 0.000 0.524 102 V N 1.115 121.132 119.914 0.172 0.000 2.332 102 V HA -0.262 3.849 4.120 -0.014 0.000 0.248 102 V C 2.681 178.823 176.094 0.079 0.000 1.055 102 V CA 1.932 64.297 62.300 0.108 0.000 1.038 102 V CB -0.491 31.387 31.823 0.092 0.000 0.651 102 V HN 0.290 nan 8.190 nan 0.000 0.450 103 R N -0.047 120.491 120.500 0.062 0.000 2.120 103 R HA -0.139 4.193 4.340 -0.014 0.000 0.234 103 R C 2.401 178.725 176.300 0.040 0.000 1.123 103 R CA 1.437 57.561 56.100 0.040 0.000 0.975 103 R CB -0.161 30.153 30.300 0.023 0.000 0.866 103 R HN 0.423 nan 8.270 nan 0.000 0.446 104 R N -0.999 119.530 120.500 0.049 0.000 2.280 104 R HA 0.017 4.349 4.340 -0.014 0.000 0.207 104 R C 1.000 177.341 176.300 0.068 0.000 1.043 104 R CA 0.718 56.851 56.100 0.056 0.000 1.006 104 R CB 0.199 30.542 30.300 0.072 0.000 0.885 104 R HN 0.535 nan 8.270 nan 0.000 0.467 105 G N 1.524 110.367 108.800 0.073 0.000 2.143 105 G HA2 -0.227 3.725 3.960 -0.014 0.000 0.249 105 G HA3 -0.227 3.725 3.960 -0.014 0.000 0.249 105 G C -0.436 174.511 174.900 0.078 0.000 0.981 105 G CA 0.121 45.260 45.100 0.066 0.000 0.665 105 G HN 0.273 nan 8.290 nan 0.000 0.528 106 D N 0.628 121.096 120.400 0.113 0.000 2.382 106 D HA 0.528 5.160 4.640 -0.014 0.000 0.240 106 D C 0.870 177.217 176.300 0.079 0.000 1.146 106 D CA 0.862 54.935 54.000 0.122 0.000 0.897 106 D CB 1.072 41.992 40.800 0.199 0.000 1.197 106 D HN 0.692 nan 8.370 nan 0.000 0.432 107 A N 2.105 124.966 122.820 0.069 0.000 2.366 107 A HA 0.390 4.702 4.320 -0.014 0.000 0.272 107 A C -0.153 177.402 177.584 -0.049 0.000 1.135 107 A CA -0.508 51.524 52.037 -0.008 0.000 0.804 107 A CB 0.250 19.291 19.000 0.069 0.000 1.064 107 A HN 0.394 nan 8.150 nan 0.000 0.499 108 I N 2.795 123.238 120.570 -0.213 0.000 2.339 108 I HA 0.375 4.537 4.170 -0.014 0.000 0.290 108 I C -0.842 174.984 176.117 -0.486 0.000 0.994 108 I CA -0.108 61.061 61.300 -0.218 0.000 1.191 108 I CB 0.262 38.152 38.000 -0.183 0.000 1.343 108 I HN 0.475 nan 8.210 nan 0.000 0.458 109 F N 5.730 125.549 119.950 -0.218 0.000 2.522 109 F HA 0.575 5.094 4.527 -0.014 0.000 0.324 109 F C -0.315 175.259 175.800 -0.377 0.000 1.077 109 F CA -0.621 57.264 58.000 -0.192 0.000 0.944 109 F CB 1.839 40.801 39.000 -0.063 0.000 1.175 109 F HN 0.139 nan 8.300 nan 0.000 0.468 110 F N 1.716 121.822 119.950 0.259 0.000 2.477 110 F HA 0.641 5.159 4.527 -0.015 0.000 0.335 110 F C -0.725 175.127 175.800 0.086 0.000 1.130 110 F CA -1.107 56.998 58.000 0.175 0.000 0.948 110 F CB 1.798 40.822 39.000 0.039 0.000 1.154 110 F HN -0.023 nan 8.300 nan 0.000 0.439 111 V N 2.432 122.535 119.914 0.315 0.000 2.409 111 V HA 0.528 4.640 4.120 -0.014 0.000 0.290 111 V C -0.248 175.945 176.094 0.166 0.000 1.017 111 V CA -0.500 61.880 62.300 0.135 0.000 0.841 111 V CB 1.594 33.476 31.823 0.098 0.000 1.003 111 V HN 0.809 nan 8.190 nan 0.000 0.426 112 T N 2.722 117.257 114.554 -0.032 0.000 2.908 112 T HA 0.597 4.938 4.350 -0.014 0.000 0.290 112 T C 1.072 175.780 174.700 0.015 0.000 1.034 112 T CA 0.360 62.463 62.100 0.006 0.000 1.010 112 T CB 1.861 70.673 68.868 -0.093 0.000 1.068 112 T HN 0.776 nan 8.240 nan 0.000 0.481 113 G N 2.163 111.016 108.800 0.087 0.000 2.985 113 G HA2 0.117 4.069 3.960 -0.014 0.000 0.209 113 G HA3 0.117 4.069 3.960 -0.014 0.000 0.209 113 G C 0.621 175.538 174.900 0.028 0.000 1.165 113 G CA -0.246 44.900 45.100 0.078 0.000 0.776 113 G HN 0.665 nan 8.290 nan 0.000 0.541 114 R N 0.998 121.527 120.500 0.049 0.000 2.638 114 R HA 0.131 4.463 4.340 -0.014 0.000 0.268 114 R C 0.138 176.172 176.300 -0.443 0.000 1.006 114 R CA 0.038 56.032 56.100 -0.176 0.000 1.088 114 R CB 0.374 30.780 30.300 0.177 0.000 0.950 114 R HN 0.107 nan 8.270 nan 0.000 0.419 115 S N 4.261 119.133 115.700 -1.381 0.000 2.562 115 S HA 0.121 4.583 4.470 -0.014 0.000 0.281 115 S C -1.837 172.335 174.600 -0.713 0.000 1.333 115 S CA -0.953 56.635 58.200 -1.020 0.000 1.052 115 S CB 0.673 63.006 63.200 -1.445 0.000 0.884 115 S HN 0.457 nan 8.310 nan 0.000 0.506 116 P HA 0.225 nan 4.420 nan 0.000 0.274 116 P C -0.466 176.516 177.300 -0.530 0.000 1.231 116 P CA -0.330 62.336 63.100 -0.725 0.000 0.790 116 P CB 0.605 32.031 31.700 -0.457 0.000 0.951 117 T N -2.140 112.079 114.554 -0.558 0.000 2.887 117 T HA 0.386 4.728 4.350 -0.014 0.000 0.292 117 T C 1.085 175.627 174.700 -0.263 0.000 1.087 117 T CA -0.887 61.018 62.100 -0.325 0.000 1.009 117 T CB 1.619 70.329 68.868 -0.264 0.000 1.203 117 T HN 0.158 nan 8.240 nan 0.000 0.518 118 K N 0.536 120.831 120.400 -0.176 0.000 2.063 118 K HA 0.024 4.336 4.320 -0.014 0.000 0.208 118 K C 1.071 177.597 176.600 -0.124 0.000 1.048 118 K CA 1.662 57.871 56.287 -0.130 0.000 0.928 118 K CB -0.257 32.186 32.500 -0.096 0.000 0.713 118 K HN 0.872 nan 8.250 nan 0.000 0.442 119 T N -0.558 113.920 114.554 -0.127 0.000 2.901 119 T HA 0.506 4.848 4.350 -0.014 0.000 0.293 119 T C -1.321 173.312 174.700 -0.112 0.000 1.084 119 T CA -1.178 60.863 62.100 -0.099 0.000 1.008 119 T CB 2.260 71.088 68.868 -0.068 0.000 1.170 119 T HN 0.124 nan 8.240 nan 0.000 0.509 120 E N -0.949 119.215 120.200 -0.059 0.000 2.352 120 E HA 0.517 4.859 4.350 -0.014 0.000 0.280 120 E C -0.042 176.573 176.600 0.025 0.000 0.930 120 E CA -0.916 55.478 56.400 -0.010 0.000 0.765 120 E CB 1.299 31.032 29.700 0.056 0.000 1.219 120 E HN 0.689 nan 8.360 nan 0.000 0.434 121 T N -1.157 113.413 114.554 0.027 0.000 3.085 121 T HA 0.155 4.497 4.350 -0.014 0.000 0.264 121 T C 1.166 175.882 174.700 0.028 0.000 1.019 121 T CA 0.305 62.419 62.100 0.022 0.000 0.910 121 T CB -0.128 68.747 68.868 0.011 0.000 1.059 121 T HN 0.231 nan 8.240 nan 0.000 0.542 122 V N 1.852 121.800 119.914 0.056 0.000 2.343 122 V HA -0.175 3.937 4.120 -0.014 0.000 0.247 122 V C 2.906 178.975 176.094 -0.041 0.000 1.051 122 V CA 2.118 64.436 62.300 0.029 0.000 1.036 122 V CB -1.088 30.781 31.823 0.077 0.000 0.654 122 V HN 0.530 nan 8.190 nan 0.000 0.451 123 S N -0.332 115.360 115.700 -0.014 0.000 2.365 123 S HA -0.312 4.150 4.470 -0.014 0.000 0.225 123 S C 2.033 176.606 174.600 -0.045 0.000 1.039 123 S CA 2.200 60.375 58.200 -0.041 0.000 1.033 123 S CB -0.359 62.853 63.200 0.020 0.000 0.887 123 S HN 0.644 nan 8.310 nan 0.000 0.447 124 K N 0.602 120.990 120.400 -0.021 0.000 2.057 124 K HA -0.098 4.214 4.320 -0.014 0.000 0.207 124 K C 2.114 178.687 176.600 -0.045 0.000 1.049 124 K CA 1.595 57.869 56.287 -0.022 0.000 0.931 124 K CB -0.366 32.128 32.500 -0.010 0.000 0.714 124 K HN 0.248 nan 8.250 nan 0.000 0.440 125 T N 1.799 116.322 114.554 -0.051 0.000 2.720 125 T HA -0.142 4.200 4.350 -0.014 0.000 0.268 125 T C 1.743 176.374 174.700 -0.114 0.000 1.037 125 T CA 1.506 63.562 62.100 -0.074 0.000 1.144 125 T CB -0.126 68.715 68.868 -0.045 0.000 0.864 125 T HN 0.161 nan 8.240 nan 0.000 0.444 126 L N 0.533 121.681 121.223 -0.126 0.000 2.027 126 L HA -0.020 4.312 4.340 -0.014 0.000 0.206 126 L C 3.077 179.946 176.870 -0.001 0.000 1.074 126 L CA 1.182 55.955 54.840 -0.111 0.000 0.745 126 L CB -0.704 41.051 42.059 -0.508 0.000 0.898 126 L HN 0.219 nan 8.230 nan 0.000 0.433 127 A N 0.009 122.814 122.820 -0.024 0.000 1.908 127 A HA -0.245 4.067 4.320 -0.014 0.000 0.218 127 A C 1.922 179.490 177.584 -0.027 0.000 1.181 127 A CA 2.153 54.203 52.037 0.022 0.000 0.627 127 A CB -0.555 18.459 19.000 0.023 0.000 0.818 127 A HN 0.367 nan 8.150 nan 0.000 0.445 128 D N -0.294 120.062 120.400 -0.073 0.000 2.097 128 D HA -0.100 4.532 4.640 -0.014 0.000 0.197 128 D C 1.716 177.858 176.300 -0.265 0.000 0.984 128 D CA 1.532 55.471 54.000 -0.103 0.000 0.826 128 D CB -0.550 40.202 40.800 -0.080 0.000 0.973 128 D HN 0.548 nan 8.370 nan 0.000 0.460 129 N N -0.729 117.751 118.700 -0.367 0.000 2.270 129 N HA -0.047 4.685 4.740 -0.014 0.000 0.181 129 N C 0.904 175.813 175.510 -1.002 0.000 1.016 129 N CA 0.583 53.250 53.050 -0.639 0.000 0.870 129 N CB -0.021 38.060 38.487 -0.676 0.000 0.979 129 N HN 0.078 nan 8.380 nan 0.000 0.431 130 F N -0.427 119.244 119.950 -0.466 0.000 2.727 130 F HA 0.235 4.753 4.527 -0.015 0.000 0.302 130 F C -0.068 175.545 175.800 -0.313 0.000 1.097 130 F CA -0.265 57.507 58.000 -0.380 0.000 1.330 130 F CB -0.688 38.213 39.000 -0.166 0.000 1.084 130 F HN 0.026 nan 8.300 nan 0.000 0.578 131 H N -0.756 118.374 119.070 0.100 0.000 2.692 131 H HA -0.177 4.370 4.556 -0.014 0.000 0.316 131 H C -0.206 175.172 175.328 0.083 0.000 1.176 131 H CA 0.092 56.179 56.048 0.066 0.000 1.142 131 H CB -2.370 27.420 29.762 0.046 0.000 1.475 131 H HN 0.222 nan 8.280 nan 0.000 0.423 132 I N 1.620 122.270 120.570 0.135 0.000 2.337 132 I HA 0.209 4.371 4.170 -0.014 0.000 0.291 132 I C -1.671 174.497 176.117 0.085 0.000 1.046 132 I CA -1.895 59.474 61.300 0.115 0.000 1.324 132 I CB 0.689 38.762 38.000 0.123 0.000 1.409 132 I HN -0.010 nan 8.210 nan 0.000 0.494 133 P HA 0.035 nan 4.420 nan 0.000 0.269 133 P C 0.613 177.934 177.300 0.035 0.000 1.209 133 P CA -0.114 63.017 63.100 0.052 0.000 0.776 133 P CB 0.884 32.612 31.700 0.047 0.000 0.876 134 A N 2.496 125.332 122.820 0.027 0.000 1.948 134 A HA -0.229 4.083 4.320 -0.014 0.000 0.220 134 A C 1.988 179.575 177.584 0.005 0.000 1.177 134 A CA 2.604 54.650 52.037 0.016 0.000 0.636 134 A CB -1.979 17.031 19.000 0.016 0.000 0.815 134 A HN 0.667 nan 8.150 nan 0.000 0.449 135 T N -2.438 112.121 114.554 0.009 0.000 2.915 135 T HA -0.077 4.265 4.350 -0.014 0.000 0.269 135 T C 1.425 176.117 174.700 -0.012 0.000 1.071 135 T CA 1.342 63.443 62.100 0.003 0.000 1.132 135 T CB -0.435 68.441 68.868 0.013 0.000 0.878 135 T HN 0.563 nan 8.240 nan 0.000 0.479 136 N N 0.155 118.848 118.700 -0.011 0.000 2.405 136 N HA 0.201 4.932 4.740 -0.014 0.000 0.175 136 N C 0.455 175.910 175.510 -0.091 0.000 1.051 136 N CA 0.035 53.065 53.050 -0.033 0.000 0.899 136 N CB -0.004 38.487 38.487 0.007 0.000 1.000 136 N HN 0.372 nan 8.380 nan 0.000 0.451 137 M N 1.679 121.245 119.600 -0.056 0.000 2.242 137 M HA 0.175 4.647 4.480 -0.014 0.000 0.344 137 M C -0.863 175.357 176.300 -0.134 0.000 1.140 137 M CA 0.092 55.361 55.300 -0.052 0.000 1.160 137 M CB 0.481 33.092 32.600 0.019 0.000 1.491 137 M HN -0.051 nan 8.290 nan 0.000 0.459 138 N N 3.882 122.487 118.700 -0.158 0.000 2.264 138 N HA 0.490 5.222 4.740 -0.014 0.000 0.288 138 N C -2.858 172.647 175.510 -0.007 0.000 1.094 138 N CA -1.177 51.759 53.050 -0.191 0.000 0.817 138 N CB 1.812 39.926 38.487 -0.620 0.000 1.604 138 N HN 0.402 nan 8.380 nan 0.000 0.473 139 P HA 0.043 nan 4.420 nan 0.000 0.269 139 P C 0.019 177.365 177.300 0.077 0.000 1.209 139 P CA -0.221 62.916 63.100 0.061 0.000 0.776 139 P CB 0.627 32.361 31.700 0.056 0.000 0.876 140 V N 4.115 124.067 119.914 0.063 0.000 2.720 140 V HA -0.084 4.028 4.120 -0.014 0.000 0.307 140 V C 0.867 176.867 176.094 -0.157 0.000 1.071 140 V CA 0.772 63.040 62.300 -0.053 0.000 1.199 140 V CB -0.427 31.260 31.823 -0.227 0.000 0.900 140 V HN 0.343 nan 8.190 nan 0.000 0.494 141 I N 5.277 125.674 120.570 -0.287 0.000 2.336 141 I HA 0.377 4.539 4.170 -0.014 0.000 0.292 141 I C -0.574 175.241 176.117 -0.503 0.000 0.991 141 I CA -0.090 60.950 61.300 -0.433 0.000 1.227 141 I CB 1.092 38.682 38.000 -0.683 0.000 1.366 141 I HN 0.418 nan 8.210 nan 0.000 0.466 142 F N 5.572 125.380 119.950 -0.237 0.000 2.361 142 F HA 0.596 5.115 4.527 -0.013 0.000 0.364 142 F C 0.621 176.379 175.800 -0.070 0.000 1.120 142 F CA -0.487 57.434 58.000 -0.131 0.000 1.102 142 F CB 1.089 40.012 39.000 -0.128 0.000 1.183 142 F HN 0.425 nan 8.300 nan 0.000 0.476 143 A N 2.559 125.436 122.820 0.095 0.000 2.320 143 A HA 0.977 5.289 4.320 -0.014 0.000 0.334 143 A C 0.157 177.832 177.584 0.151 0.000 1.147 143 A CA 0.019 52.185 52.037 0.216 0.000 0.820 143 A CB 1.212 20.357 19.000 0.241 0.000 1.218 143 A HN 0.966 nan 8.150 nan 0.000 0.482 144 G N -0.020 108.868 108.800 0.148 0.000 2.335 144 G HA2 0.411 4.363 3.960 -0.014 0.000 0.291 144 G HA3 0.411 4.363 3.960 -0.014 0.000 0.291 144 G C -0.927 174.004 174.900 0.053 0.000 1.261 144 G CA 0.336 45.483 45.100 0.078 0.000 0.871 144 G HN 0.900 nan 8.290 nan 0.000 0.491 145 D N -0.338 120.080 120.400 0.030 0.000 2.440 145 D HA 0.181 4.812 4.640 -0.014 0.000 0.216 145 D C 0.433 176.738 176.300 0.008 0.000 1.150 145 D CA -0.004 54.005 54.000 0.015 0.000 0.832 145 D CB 0.261 41.069 40.800 0.014 0.000 0.992 145 D HN 0.397 nan 8.370 nan 0.000 0.502 146 K N 1.018 121.423 120.400 0.008 0.000 2.126 146 K HA 0.362 4.674 4.320 -0.014 0.000 0.257 146 K C -2.472 174.129 176.600 0.001 0.000 1.007 146 K CA -1.730 54.557 56.287 -0.000 0.000 0.928 146 K CB 0.295 32.788 32.500 -0.011 0.000 1.013 146 K HN -0.066 nan 8.250 nan 0.000 0.473 147 P HA -0.086 nan 4.420 nan 0.000 0.262 147 P C 0.511 177.810 177.300 -0.001 0.000 1.182 147 P CA 1.015 64.111 63.100 -0.006 0.000 0.761 147 P CB 0.336 32.031 31.700 -0.008 0.000 0.795 148 G N 1.518 110.317 108.800 -0.002 0.000 2.205 148 G HA2 -0.252 3.700 3.960 -0.014 0.000 0.261 148 G HA3 -0.252 3.700 3.960 -0.014 0.000 0.261 148 G C 0.193 175.114 174.900 0.035 0.000 0.980 148 G CA -0.229 44.876 45.100 0.008 0.000 0.632 148 G HN 0.574 nan 8.290 nan 0.000 0.533 149 Q N -0.145 119.679 119.800 0.041 0.000 2.256 149 Q HA 0.556 4.888 4.340 -0.014 0.000 0.232 149 Q C -0.397 175.623 176.000 0.034 0.000 0.965 149 Q CA -0.568 55.294 55.803 0.099 0.000 0.908 149 Q CB 0.701 29.501 28.738 0.102 0.000 1.209 149 Q HN 0.255 nan 8.270 nan 0.000 0.489 150 N N 0.063 118.804 118.700 0.068 0.000 2.335 150 N HA 0.291 5.022 4.740 -0.014 0.000 0.304 150 N C -0.872 174.635 175.510 -0.005 0.000 1.135 150 N CA -0.366 52.571 53.050 -0.189 0.000 0.817 150 N CB 1.659 39.664 38.487 -0.803 0.000 1.294 150 N HN 0.559 nan 8.380 nan 0.000 0.497 151 T N -1.759 112.751 114.554 -0.073 0.000 2.788 151 T HA 0.209 4.551 4.350 -0.014 0.000 0.287 151 T C 1.243 175.984 174.700 0.068 0.000 1.007 151 T CA -0.220 61.887 62.100 0.012 0.000 1.005 151 T CB 0.896 69.738 68.868 -0.043 0.000 1.012 151 T HN 0.339 nan 8.240 nan 0.000 0.530 152 K N 0.508 120.943 120.400 0.058 0.000 2.044 152 K HA -0.134 4.178 4.320 -0.014 0.000 0.210 152 K C 2.796 179.319 176.600 -0.127 0.000 1.049 152 K CA 1.746 58.025 56.287 -0.014 0.000 0.927 152 K CB -0.519 31.936 32.500 -0.075 0.000 0.713 152 K HN 0.562 nan 8.250 nan 0.000 0.443 153 S N 1.331 116.949 115.700 -0.138 0.000 2.365 153 S HA -0.231 4.231 4.470 -0.014 0.000 0.225 153 S C 1.965 176.460 174.600 -0.175 0.000 1.039 153 S CA 1.442 59.541 58.200 -0.168 0.000 1.033 153 S CB -0.244 62.875 63.200 -0.135 0.000 0.887 153 S HN 0.345 nan 8.310 nan 0.000 0.447 154 Q N -0.705 118.980 119.800 -0.193 0.000 2.124 154 Q HA -0.120 4.212 4.340 -0.014 0.000 0.202 154 Q C 1.976 177.778 176.000 -0.329 0.000 0.977 154 Q CA 1.448 57.077 55.803 -0.290 0.000 0.850 154 Q CB -0.208 28.297 28.738 -0.389 0.000 0.901 154 Q HN 0.660 nan 8.270 nan 0.000 0.429 155 W N 0.662 121.855 121.300 -0.179 0.000 2.388 155 W HA -0.094 4.558 4.660 -0.014 0.000 0.294 155 W C 1.877 178.224 176.519 -0.287 0.000 1.212 155 W CA 0.361 57.583 57.345 -0.206 0.000 1.271 155 W CB -0.070 29.281 29.460 -0.182 0.000 1.126 155 W HN 0.101 nan 8.180 nan 0.000 0.535 156 L N -0.116 121.037 121.223 -0.117 0.000 2.042 156 L HA -0.272 4.059 4.340 -0.014 0.000 0.210 156 L C 2.522 179.279 176.870 -0.188 0.000 1.076 156 L CA 1.439 56.138 54.840 -0.235 0.000 0.749 156 L CB -1.076 40.788 42.059 -0.325 0.000 0.893 156 L HN 0.040 nan 8.230 nan 0.000 0.432 157 Q N 0.595 120.294 119.800 -0.168 0.000 2.050 157 Q HA -0.258 4.074 4.340 -0.014 0.000 0.202 157 Q C 1.756 177.672 176.000 -0.140 0.000 0.980 157 Q CA 2.225 57.938 55.803 -0.150 0.000 0.840 157 Q CB -0.194 28.451 28.738 -0.155 0.000 0.898 157 Q HN 0.424 nan 8.270 nan 0.000 0.424 158 D N -0.880 119.433 120.400 -0.145 0.000 2.117 158 D HA -0.144 4.488 4.640 -0.014 0.000 0.197 158 D C 0.906 177.154 176.300 -0.087 0.000 0.987 158 D CA 1.107 55.039 54.000 -0.113 0.000 0.829 158 D CB 0.166 40.888 40.800 -0.130 0.000 0.961 158 D HN 0.035 nan 8.370 nan 0.000 0.460 159 K N 0.249 120.555 120.400 -0.156 0.000 2.417 159 K HA 0.051 4.363 4.320 -0.014 0.000 0.196 159 K C 0.471 176.917 176.600 -0.257 0.000 1.023 159 K CA -0.058 56.037 56.287 -0.319 0.000 1.122 159 K CB -0.091 31.902 32.500 -0.845 0.000 0.850 159 K HN 0.099 nan 8.250 nan 0.000 0.521 160 N N 1.460 120.061 118.700 -0.165 0.000 2.716 160 N HA -0.209 4.523 4.740 -0.014 0.000 0.250 160 N C -0.803 174.635 175.510 -0.120 0.000 1.033 160 N CA 0.267 53.247 53.050 -0.116 0.000 0.727 160 N CB -1.636 36.813 38.487 -0.064 0.000 0.950 160 N HN 0.291 nan 8.380 nan 0.000 0.541 161 I N 0.693 121.157 120.570 -0.177 0.000 2.598 161 I HA -0.031 4.131 4.170 -0.014 0.000 0.284 161 I C 1.647 177.695 176.117 -0.114 0.000 1.140 161 I CA -0.175 61.037 61.300 -0.146 0.000 1.420 161 I CB 0.647 38.532 38.000 -0.190 0.000 1.387 161 I HN 0.088 nan 8.210 nan 0.000 0.553 162 R N 6.126 126.573 120.500 -0.089 0.000 2.237 162 R HA 0.395 4.727 4.340 -0.014 0.000 0.195 162 R C 0.050 176.281 176.300 -0.115 0.000 0.956 162 R CA 0.516 56.566 56.100 -0.084 0.000 1.029 162 R CB 0.098 30.369 30.300 -0.049 0.000 0.972 162 R HN 0.497 nan 8.270 nan 0.000 0.493 163 I N 0.490 120.959 120.570 -0.169 0.000 2.533 163 I HA 0.299 4.460 4.170 -0.014 0.000 0.290 163 I C -1.298 174.612 176.117 -0.345 0.000 1.056 163 I CA -1.021 60.095 61.300 -0.307 0.000 1.057 163 I CB 2.373 40.129 38.000 -0.407 0.000 1.240 163 I HN -0.229 nan 8.210 nan 0.000 0.423 164 F N 6.764 126.387 119.950 -0.545 0.000 2.507 164 F HA 0.539 5.059 4.527 -0.012 0.000 0.328 164 F C -1.239 174.250 175.800 -0.518 0.000 1.136 164 F CA -0.808 56.911 58.000 -0.467 0.000 0.930 164 F CB 1.004 39.855 39.000 -0.248 0.000 1.166 164 F HN 0.199 nan 8.300 nan 0.000 0.436 165 Y N 3.729 123.528 120.300 -0.835 0.000 2.320 165 Y HA 0.685 5.226 4.550 -0.015 0.000 0.334 165 Y C 0.688 176.169 175.900 -0.699 0.000 1.055 165 Y CA -0.511 57.219 58.100 -0.617 0.000 1.143 165 Y CB 1.657 39.789 38.460 -0.547 0.000 1.193 165 Y HN 0.764 nan 8.280 nan 0.000 0.477 166 G N 1.184 109.856 108.800 -0.214 0.000 2.646 166 G HA2 0.236 4.188 3.960 -0.014 0.000 0.291 166 G HA3 0.236 4.188 3.960 -0.014 0.000 0.291 166 G C -0.709 174.201 174.900 0.017 0.000 1.445 166 G CA -0.737 44.282 45.100 -0.134 0.000 0.814 166 G HN 0.527 nan 8.290 nan 0.000 0.495 167 D N -0.964 119.476 120.400 0.066 0.000 2.355 167 D HA 0.087 4.719 4.640 -0.014 0.000 0.206 167 D C 0.835 177.187 176.300 0.086 0.000 1.010 167 D CA 0.310 54.362 54.000 0.086 0.000 0.875 167 D CB 0.379 41.244 40.800 0.107 0.000 0.966 167 D HN 0.187 nan 8.370 nan 0.000 0.512 168 S N 0.765 116.532 115.700 0.112 0.000 2.654 168 S HA 0.144 4.606 4.470 -0.014 0.000 0.283 168 S C 0.392 175.082 174.600 0.151 0.000 1.180 168 S CA -0.644 57.627 58.200 0.119 0.000 1.021 168 S CB 2.019 65.318 63.200 0.164 0.000 1.018 168 S HN -0.058 nan 8.310 nan 0.000 0.532 169 D N 2.206 122.714 120.400 0.179 0.000 2.133 169 D HA -0.167 4.465 4.640 -0.014 0.000 0.195 169 D C 1.727 178.119 176.300 0.153 0.000 0.997 169 D CA 1.616 55.797 54.000 0.303 0.000 0.840 169 D CB -0.471 40.557 40.800 0.381 0.000 0.947 169 D HN 0.810 nan 8.370 nan 0.000 0.452 170 N N 0.040 118.817 118.700 0.128 0.000 2.453 170 N HA -0.133 4.599 4.740 -0.014 0.000 0.183 170 N C 1.000 176.571 175.510 0.101 0.000 1.041 170 N CA 0.848 53.946 53.050 0.080 0.000 0.900 170 N CB 0.115 38.660 38.487 0.096 0.000 0.961 170 N HN -0.014 nan 8.380 nan 0.000 0.443 171 D N 0.969 121.473 120.400 0.173 0.000 2.117 171 D HA -0.074 4.558 4.640 -0.014 0.000 0.198 171 D C 1.957 178.391 176.300 0.224 0.000 0.982 171 D CA 0.771 54.955 54.000 0.306 0.000 0.828 171 D CB 0.010 40.959 40.800 0.249 0.000 0.967 171 D HN 0.319 nan 8.370 nan 0.000 0.464 172 I N 1.542 122.163 120.570 0.086 0.000 2.252 172 I HA -0.179 3.983 4.170 -0.014 0.000 0.245 172 I C 2.666 178.689 176.117 -0.157 0.000 1.102 172 I CA 1.269 62.561 61.300 -0.014 0.000 1.385 172 I CB -1.728 36.283 38.000 0.018 0.000 1.064 172 I HN 0.073 nan 8.210 nan 0.000 0.414 173 T N -0.291 114.104 114.554 -0.265 0.000 2.867 173 T HA -0.014 4.327 4.350 -0.014 0.000 0.268 173 T C 2.080 176.679 174.700 -0.168 0.000 1.057 173 T CA 1.072 62.986 62.100 -0.309 0.000 1.136 173 T CB -0.491 68.170 68.868 -0.345 0.000 0.874 173 T HN 0.263 nan 8.240 nan 0.000 0.466 174 A N 2.127 124.885 122.820 -0.103 0.000 1.883 174 A HA 0.243 4.555 4.320 -0.014 0.000 0.217 174 A C 2.866 180.362 177.584 -0.147 0.000 1.186 174 A CA 2.126 54.089 52.037 -0.123 0.000 0.624 174 A CB -1.506 17.409 19.000 -0.141 0.000 0.822 174 A HN 0.775 nan 8.150 nan 0.000 0.444 175 A N -0.558 122.202 122.820 -0.099 0.000 1.877 175 A HA -0.159 4.153 4.320 -0.014 0.000 0.216 175 A C 2.242 179.763 177.584 -0.105 0.000 1.186 175 A CA 1.494 53.475 52.037 -0.093 0.000 0.620 175 A CB -0.483 18.509 19.000 -0.012 0.000 0.822 175 A HN 0.427 nan 8.150 nan 0.000 0.443 176 R N 0.057 120.487 120.500 -0.115 0.000 2.091 176 R HA -0.133 4.198 4.340 -0.014 0.000 0.238 176 R C 1.462 177.696 176.300 -0.109 0.000 1.136 176 R CA 1.590 57.620 56.100 -0.117 0.000 0.959 176 R CB -0.930 29.276 30.300 -0.158 0.000 0.856 176 R HN 0.505 nan 8.270 nan 0.000 0.437 177 D N 0.182 120.511 120.400 -0.120 0.000 2.221 177 D HA -0.112 4.520 4.640 -0.014 0.000 0.204 177 D C 1.605 177.846 176.300 -0.099 0.000 0.982 177 D CA 1.217 55.154 54.000 -0.106 0.000 0.857 177 D CB 0.154 40.888 40.800 -0.109 0.000 0.934 177 D HN 0.266 nan 8.370 nan 0.000 0.475 178 V N -4.566 115.284 119.914 -0.107 0.000 3.427 178 V HA 0.556 4.667 4.120 -0.014 0.000 0.305 178 V C 1.267 177.307 176.094 -0.091 0.000 1.412 178 V CA 0.327 62.565 62.300 -0.104 0.000 1.086 178 V CB 0.214 31.961 31.823 -0.126 0.000 0.964 178 V HN 0.140 nan 8.190 nan 0.000 0.439 179 G N 0.307 109.057 108.800 -0.083 0.000 2.143 179 G HA2 -0.083 3.869 3.960 -0.014 0.000 0.248 179 G HA3 -0.083 3.869 3.960 -0.014 0.000 0.248 179 G C 0.399 175.257 174.900 -0.072 0.000 0.991 179 G CA 0.437 45.495 45.100 -0.069 0.000 0.689 179 G HN 1.649 nan 8.290 nan 0.000 0.522 180 A N -0.529 122.239 122.820 -0.086 0.000 2.272 180 A HA 0.787 5.099 4.320 -0.014 0.000 0.275 180 A C 0.769 178.302 177.584 -0.084 0.000 1.096 180 A CA 0.151 52.135 52.037 -0.089 0.000 0.822 180 A CB 0.437 19.374 19.000 -0.105 0.000 1.088 180 A HN 0.752 nan 8.150 nan 0.000 0.495 181 R N 0.830 121.270 120.500 -0.099 0.000 2.220 181 R HA 0.389 4.720 4.340 -0.014 0.000 0.340 181 R C 0.172 176.383 176.300 -0.148 0.000 1.076 181 R CA 0.190 56.223 56.100 -0.111 0.000 0.920 181 R CB 0.124 30.354 30.300 -0.118 0.000 1.062 181 R HN 0.801 nan 8.270 nan 0.000 0.469 182 G N 5.545 114.282 108.800 -0.104 0.000 2.320 182 G HA2 0.421 4.373 3.960 -0.014 0.000 0.300 182 G HA3 0.421 4.373 3.960 -0.014 0.000 0.300 182 G C -0.346 174.481 174.900 -0.121 0.000 1.126 182 G CA -0.567 44.477 45.100 -0.094 0.000 0.896 182 G HN 0.579 nan 8.290 nan 0.000 0.436 183 I N 1.767 122.224 120.570 -0.189 0.000 2.436 183 I HA 0.354 4.516 4.170 -0.014 0.000 0.289 183 I C 0.070 176.182 176.117 -0.007 0.000 1.010 183 I CA -1.049 60.187 61.300 -0.106 0.000 1.098 183 I CB 2.286 40.210 38.000 -0.127 0.000 1.266 183 I HN 0.377 nan 8.210 nan 0.000 0.434 184 R N 6.082 126.594 120.500 0.020 0.000 2.357 184 R HA 0.605 4.937 4.340 -0.014 0.000 0.296 184 R C -1.183 175.168 176.300 0.084 0.000 1.052 184 R CA -0.017 56.109 56.100 0.044 0.000 0.988 184 R CB 0.743 31.055 30.300 0.020 0.000 1.025 184 R HN 0.563 nan 8.270 nan 0.000 0.469 185 I N 5.080 125.705 120.570 0.091 0.000 2.441 185 I HA 0.251 4.413 4.170 -0.014 0.000 0.295 185 I C -0.240 175.939 176.117 0.103 0.000 0.994 185 I CA -0.966 60.395 61.300 0.102 0.000 1.144 185 I CB 1.648 39.706 38.000 0.097 0.000 1.314 185 I HN 0.459 nan 8.210 nan 0.000 0.445 186 L N 5.913 127.208 121.223 0.120 0.000 2.410 186 L HA 0.258 4.590 4.340 -0.014 0.000 0.273 186 L C 0.638 177.580 176.870 0.120 0.000 1.152 186 L CA -0.041 54.874 54.840 0.125 0.000 0.855 186 L CB 0.179 42.329 42.059 0.153 0.000 1.129 186 L HN 0.553 nan 8.230 nan 0.000 0.463 187 R N 3.068 123.636 120.500 0.113 0.000 2.389 187 R HA 0.418 4.750 4.340 -0.014 0.000 0.295 187 R C -0.091 176.299 176.300 0.150 0.000 1.075 187 R CA -0.467 55.715 56.100 0.137 0.000 1.005 187 R CB 0.879 31.237 30.300 0.097 0.000 0.987 187 R HN 0.745 nan 8.270 nan 0.000 0.452 188 A N 2.814 125.757 122.820 0.205 0.000 2.483 188 A HA 0.034 4.346 4.320 -0.014 0.000 0.238 188 A C 1.185 178.868 177.584 0.165 0.000 1.070 188 A CA 0.361 52.500 52.037 0.170 0.000 0.770 188 A CB 0.351 19.433 19.000 0.136 0.000 1.008 188 A HN 1.000 nan 8.150 nan 0.000 0.497 189 S N 1.062 116.825 115.700 0.104 0.000 2.515 189 S HA -0.138 4.324 4.470 -0.014 0.000 0.231 189 S C 0.919 175.580 174.600 0.101 0.000 0.987 189 S CA 0.957 59.210 58.200 0.088 0.000 0.936 189 S CB -0.437 62.796 63.200 0.055 0.000 0.766 189 S HN 0.900 nan 8.310 nan 0.000 0.528 190 N N 1.307 120.083 118.700 0.127 0.000 2.270 190 N HA 0.147 4.879 4.740 -0.014 0.000 0.198 190 N C 0.171 175.900 175.510 0.365 0.000 1.117 190 N CA 0.053 53.202 53.050 0.164 0.000 0.845 190 N CB -0.331 38.199 38.487 0.071 0.000 0.980 190 N HN 0.278 nan 8.380 nan 0.000 0.486 191 S N 0.317 116.273 115.700 0.427 0.000 2.563 191 S HA 0.047 4.509 4.470 -0.014 0.000 0.284 191 S C 1.337 176.048 174.600 0.186 0.000 1.331 191 S CA 0.206 58.605 58.200 0.333 0.000 1.047 191 S CB 0.364 63.726 63.200 0.269 0.000 0.859 191 S HN 0.522 nan 8.310 nan 0.000 0.514 192 T N 2.168 116.802 114.554 0.134 0.000 3.100 192 T HA 0.067 4.408 4.350 -0.014 0.000 0.253 192 T C 0.361 175.204 174.700 0.239 0.000 1.118 192 T CA 0.110 62.319 62.100 0.182 0.000 1.058 192 T CB -0.262 68.751 68.868 0.242 0.000 0.953 192 T HN 0.590 nan 8.240 nan 0.000 0.515 193 Y N 3.191 123.514 120.300 0.039 0.000 2.600 193 Y HA 0.493 5.037 4.550 -0.011 0.000 0.351 193 Y C -0.280 175.653 175.900 0.054 0.000 1.042 193 Y CA -2.021 56.095 58.100 0.027 0.000 1.333 193 Y CB -0.177 38.259 38.460 -0.040 0.000 1.172 193 Y HN -0.033 nan 8.280 nan 0.000 0.517 194 K N 6.283 126.788 120.400 0.176 0.000 2.328 194 K HA 0.521 4.832 4.320 -0.014 0.000 0.246 194 K C -2.348 174.263 176.600 0.018 0.000 0.955 194 K CA -1.723 54.588 56.287 0.040 0.000 0.817 194 K CB 1.297 33.847 32.500 0.083 0.000 1.208 194 K HN 0.503 nan 8.250 nan 0.000 0.432 195 P HA 0.266 nan 4.420 nan 0.000 0.274 195 P C -0.168 177.073 177.300 -0.098 0.000 1.246 195 P CA -0.534 62.544 63.100 -0.035 0.000 0.795 195 P CB 0.575 32.264 31.700 -0.019 0.000 1.006 196 L N 1.860 123.051 121.223 -0.053 0.000 2.485 196 L HA 0.123 4.455 4.340 -0.014 0.000 0.275 196 L C -1.702 175.127 176.870 -0.067 0.000 1.207 196 L CA -1.500 53.307 54.840 -0.056 0.000 0.855 196 L CB -0.672 41.386 42.059 -0.001 0.000 1.114 196 L HN 0.311 nan 8.230 nan 0.000 0.485 197 P HA 0.050 nan 4.420 nan 0.000 0.272 197 P C -0.966 176.310 177.300 -0.039 0.000 1.230 197 P CA -0.462 62.605 63.100 -0.056 0.000 0.788 197 P CB 0.410 32.090 31.700 -0.035 0.000 0.949 198 Q N 0.960 120.723 119.800 -0.061 0.000 2.553 198 Q HA 0.334 4.666 4.340 -0.014 0.000 0.221 198 Q C -0.100 175.843 176.000 -0.095 0.000 1.219 198 Q CA -0.217 55.538 55.803 -0.080 0.000 0.955 198 Q CB 0.124 28.793 28.738 -0.115 0.000 1.399 198 Q HN 0.476 nan 8.270 nan 0.000 0.551 199 A N 0.924 123.709 122.820 -0.059 0.000 2.561 199 A HA 0.356 4.668 4.320 -0.014 0.000 0.251 199 A C 1.325 178.814 177.584 -0.159 0.000 1.062 199 A CA 1.001 52.994 52.037 -0.073 0.000 0.761 199 A CB -0.230 18.745 19.000 -0.041 0.000 0.986 199 A HN 0.938 nan 8.150 nan 0.000 0.510 200 G N 0.974 109.687 108.800 -0.145 0.000 2.176 200 G HA2 0.031 3.983 3.960 -0.014 0.000 0.232 200 G HA3 0.031 3.983 3.960 -0.014 0.000 0.232 200 G C 1.111 175.902 174.900 -0.182 0.000 0.986 200 G CA 0.849 45.844 45.100 -0.175 0.000 0.643 200 G HN 2.033 nan 8.290 nan 0.000 0.522 201 A N -0.538 122.115 122.820 -0.279 0.000 2.131 201 A HA 0.380 4.692 4.320 -0.014 0.000 0.220 201 A C 1.527 178.703 177.584 -0.681 0.000 1.158 201 A CA 1.904 53.630 52.037 -0.518 0.000 0.665 201 A CB -0.428 18.139 19.000 -0.721 0.000 0.795 201 A HN 0.851 nan 8.150 nan 0.000 0.460 202 F N -1.553 118.374 119.950 -0.039 0.000 2.683 202 F HA 0.422 4.942 4.527 -0.012 0.000 0.306 202 F C 1.627 177.410 175.800 -0.029 0.000 1.102 202 F CA 0.091 58.074 58.000 -0.028 0.000 1.244 202 F CB 0.127 39.114 39.000 -0.022 0.000 1.029 202 F HN 0.258 nan 8.300 nan 0.000 0.545 203 G N 0.621 109.454 108.800 0.055 0.000 2.148 203 G HA2 -0.282 3.670 3.960 -0.014 0.000 0.254 203 G HA3 -0.282 3.670 3.960 -0.014 0.000 0.254 203 G C 0.330 175.268 174.900 0.063 0.000 0.981 203 G CA 0.390 45.514 45.100 0.039 0.000 0.670 203 G HN 0.418 nan 8.290 nan 0.000 0.528 204 E N 1.137 121.376 120.200 0.065 0.000 2.392 204 E HA 0.313 4.655 4.350 -0.014 0.000 0.256 204 E C 0.133 176.700 176.600 -0.054 0.000 1.145 204 E CA -0.342 56.075 56.400 0.028 0.000 0.929 204 E CB 0.770 30.499 29.700 0.049 0.000 0.998 204 E HN 0.504 nan 8.360 nan 0.000 0.442 205 E N 0.200 120.320 120.200 -0.133 0.000 2.413 205 E HA 0.216 4.558 4.350 -0.014 0.000 0.263 205 E C -0.681 175.827 176.600 -0.154 0.000 1.015 205 E CA -0.147 56.089 56.400 -0.273 0.000 0.916 205 E CB 1.145 30.657 29.700 -0.313 0.000 0.947 205 E HN 0.263 nan 8.360 nan 0.000 0.440 206 V N 4.531 124.347 119.914 -0.164 0.000 2.531 206 V HA 0.283 4.395 4.120 -0.014 0.000 0.301 206 V C -0.019 176.173 176.094 0.164 0.000 1.034 206 V CA -0.735 61.518 62.300 -0.079 0.000 0.865 206 V CB 1.435 33.037 31.823 -0.369 0.000 0.995 206 V HN 0.555 nan 8.190 nan 0.000 0.424 207 I N 4.931 125.620 120.570 0.198 0.000 2.471 207 I HA 0.180 4.341 4.170 -0.014 0.000 0.286 207 I C 0.556 176.856 176.117 0.305 0.000 1.079 207 I CA -0.344 61.086 61.300 0.217 0.000 1.398 207 I CB 1.369 39.441 38.000 0.120 0.000 1.403 207 I HN 0.597 nan 8.210 nan 0.000 0.530 208 V N 4.651 124.708 119.914 0.239 0.000 2.872 208 V HA 0.076 4.187 4.120 -0.014 0.000 0.307 208 V C 0.838 176.882 176.094 -0.083 0.000 1.072 208 V CA -0.646 61.646 62.300 -0.013 0.000 1.148 208 V CB 0.384 32.112 31.823 -0.157 0.000 0.954 208 V HN 1.018 nan 8.190 nan 0.000 0.490 209 N N 1.653 120.256 118.700 -0.163 0.000 2.725 209 N HA -0.188 4.544 4.740 -0.014 0.000 0.249 209 N C 0.882 176.198 175.510 -0.323 0.000 1.103 209 N CA 1.371 54.306 53.050 -0.192 0.000 0.707 209 N CB -1.821 36.559 38.487 -0.179 0.000 1.043 209 N HN 1.281 nan 8.380 nan 0.000 0.553 210 S N -0.834 114.784 115.700 -0.136 0.000 2.634 210 S HA 0.021 4.483 4.470 -0.014 0.000 0.221 210 S C 1.368 175.928 174.600 -0.067 0.000 0.952 210 S CA -0.070 58.056 58.200 -0.123 0.000 0.930 210 S CB 0.323 63.527 63.200 0.007 0.000 0.780 210 S HN 0.422 nan 8.310 nan 0.000 0.498 211 E N 1.270 121.443 120.200 -0.045 0.000 2.482 211 E HA -0.038 4.304 4.350 -0.014 0.000 0.196 211 E C 0.295 176.967 176.600 0.119 0.000 1.047 211 E CA 0.213 56.657 56.400 0.073 0.000 0.869 211 E CB -0.526 29.250 29.700 0.127 0.000 0.836 211 E HN 0.860 nan 8.360 nan 0.000 0.520 212 Y N 0.000 120.315 120.300 0.026 0.000 2.660 212 Y HA 0.000 4.536 4.550 -0.024 0.000 0.201 212 Y CA 0.000 58.103 58.100 0.005 0.000 1.940 212 Y CB 0.000 38.441 38.460 -0.031 0.000 1.050 212 Y HN 0.000 nan 8.280 nan 0.000 0.758