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 3dw0_1_B DATA FIRST_RESID 31 DATA SEQUENCE EPFAKLEQDF GGSIGVYAMD TGSGATVXSY RAEERFPLcS SFKGFLAAAV DATA SEQUENCE LARSQQQAGL LDTPIRYGKN ALVPWSPISE KYLTTGMTVA ELSAAAVQYS DATA SEQUENCE DNAAANLLLK ELGGPAGLTA FMRSIGDTTF RLDRWELELN SAIPGDARDT DATA SEQUENCE SSPRAVTESL QKLTLGSALA APQRQQFVDW LKGNTTGNHR IRAAVPADWA DATA SEQUENCE VGDKTGTcGV YGTANDYAVV WPXTGRAPIV LAVYTRAPNK DDKHSEAVIA DATA SEQUENCE AAARLALEGL GVNGQQ 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 31 E HA 0.000 nan 4.350 nan 0.000 0.291 31 E C 0.000 176.567 176.600 -0.055 0.000 1.382 31 E CA 0.000 56.418 56.400 0.030 0.000 0.976 31 E CB 0.000 29.714 29.700 0.024 0.000 0.812 32 P HA -0.099 nan 4.420 nan 0.000 0.216 32 P C 0.874 177.975 177.300 -0.331 0.000 1.150 32 P CA 1.185 64.129 63.100 -0.261 0.000 0.837 32 P CB -0.032 31.435 31.700 -0.388 0.000 0.786 33 F N -0.158 119.596 119.950 -0.328 0.000 2.206 33 F HA -0.062 4.459 4.527 -0.010 0.000 0.298 33 F C 2.501 178.054 175.800 -0.411 0.000 1.090 33 F CA 0.858 58.533 58.000 -0.542 0.000 1.323 33 F CB -0.970 37.280 39.000 -1.250 0.000 1.028 33 F HN -0.136 nan 8.300 nan 0.000 0.492 34 A N 0.186 122.937 122.820 -0.115 0.000 1.908 34 A HA -0.282 4.032 4.320 -0.011 0.000 0.218 34 A C 2.076 179.711 177.584 0.085 0.000 1.181 34 A CA 2.132 54.233 52.037 0.106 0.000 0.627 34 A CB -0.645 18.456 19.000 0.168 0.000 0.818 34 A HN 0.258 nan 8.150 nan 0.000 0.445 35 K N 0.087 120.502 120.400 0.025 0.000 2.057 35 K HA 0.027 4.340 4.320 -0.011 0.000 0.206 35 K C 1.773 178.400 176.600 0.045 0.000 1.050 35 K CA 1.319 57.622 56.287 0.027 0.000 0.935 35 K CB -0.618 31.877 32.500 -0.009 0.000 0.715 35 K HN 0.445 nan 8.250 nan 0.000 0.439 36 L N 1.118 122.355 121.223 0.022 0.000 2.012 36 L HA -0.234 4.100 4.340 -0.011 0.000 0.210 36 L C 2.582 179.543 176.870 0.151 0.000 1.073 36 L CA 2.205 57.078 54.840 0.055 0.000 0.748 36 L CB -0.666 41.406 42.059 0.021 0.000 0.891 36 L HN 0.513 nan 8.230 nan 0.000 0.431 37 E N -0.533 119.782 120.200 0.191 0.000 2.152 37 E HA -0.260 4.084 4.350 -0.011 0.000 0.192 37 E C 1.962 178.736 176.600 0.290 0.000 0.983 37 E CA 0.902 57.491 56.400 0.314 0.000 0.818 37 E CB -0.235 29.675 29.700 0.350 0.000 0.758 37 E HN 0.576 nan 8.360 nan 0.000 0.467 38 Q N 0.703 120.618 119.800 0.192 0.000 2.079 38 Q HA -0.141 4.192 4.340 -0.011 0.000 0.200 38 Q C 1.724 177.792 176.000 0.114 0.000 0.974 38 Q CA 1.637 57.522 55.803 0.136 0.000 0.840 38 Q CB 0.041 28.842 28.738 0.104 0.000 0.898 38 Q HN 0.306 nan 8.270 nan 0.000 0.430 39 D N 0.108 120.580 120.400 0.121 0.000 2.144 39 D HA -0.154 4.480 4.640 -0.011 0.000 0.199 39 D C 1.383 177.769 176.300 0.143 0.000 0.984 39 D CA 0.816 54.879 54.000 0.104 0.000 0.834 39 D CB -0.170 40.683 40.800 0.088 0.000 0.955 39 D HN 0.173 nan 8.370 nan 0.000 0.465 40 F N 0.381 120.357 119.950 0.044 0.000 2.407 40 F HA 0.128 4.648 4.527 -0.011 0.000 0.299 40 F C 1.563 177.397 175.800 0.057 0.000 1.097 40 F CA 1.446 59.475 58.000 0.049 0.000 1.422 40 F CB 0.172 39.212 39.000 0.068 0.000 1.067 40 F HN 0.079 nan 8.300 nan 0.000 0.539 41 G N 0.216 108.960 108.800 -0.093 0.000 2.137 41 G HA2 -0.003 3.951 3.960 -0.011 0.000 0.237 41 G HA3 -0.003 3.951 3.960 -0.011 0.000 0.237 41 G C 0.389 175.179 174.900 -0.183 0.000 1.002 41 G CA 0.119 45.116 45.100 -0.172 0.000 0.702 41 G HN 1.028 nan 8.290 nan 0.000 0.515 42 G N -1.451 107.358 108.800 0.016 0.000 2.976 42 G HA2 0.771 4.725 3.960 -0.011 0.000 0.276 42 G HA3 0.771 4.725 3.960 -0.011 0.000 0.276 42 G C -0.718 174.406 174.900 0.373 0.000 1.207 42 G CA 0.500 45.720 45.100 0.199 0.000 0.803 42 G HN 0.979 nan 8.290 nan 0.000 0.572 43 S N -0.519 115.452 115.700 0.452 0.000 2.513 43 S HA 0.702 5.166 4.470 -0.011 0.000 0.299 43 S C -0.791 174.134 174.600 0.542 0.000 1.087 43 S CA -0.288 58.179 58.200 0.445 0.000 1.012 43 S CB 1.431 64.836 63.200 0.341 0.000 1.044 43 S HN 0.455 nan 8.310 nan 0.000 0.485 44 I N 1.786 122.636 120.570 0.466 0.000 2.465 44 I HA 0.605 4.769 4.170 -0.011 0.000 0.291 44 I C 0.408 176.693 176.117 0.281 0.000 1.014 44 I CA -0.586 60.881 61.300 0.277 0.000 1.093 44 I CB 2.063 40.168 38.000 0.175 0.000 1.267 44 I HN 0.724 nan 8.210 nan 0.000 0.431 45 G N 5.045 113.763 108.800 -0.137 0.000 2.461 45 G HA2 0.695 4.648 3.960 -0.011 0.000 0.323 45 G HA3 0.695 4.648 3.960 -0.011 0.000 0.323 45 G C -1.303 173.514 174.900 -0.137 0.000 1.229 45 G CA -0.411 44.608 45.100 -0.135 0.000 0.941 45 G HN 0.341 nan 8.290 nan 0.000 0.477 46 V N 1.837 121.713 119.914 -0.064 0.000 2.760 46 V HA 0.565 4.678 4.120 -0.011 0.000 0.309 46 V C -1.542 174.594 176.094 0.070 0.000 1.077 46 V CA -0.816 61.449 62.300 -0.058 0.000 0.910 46 V CB 1.916 33.566 31.823 -0.288 0.000 1.008 46 V HN 0.790 nan 8.190 nan 0.000 0.424 47 Y N 2.700 122.985 120.300 -0.026 0.000 2.396 47 Y HA 0.780 5.325 4.550 -0.009 0.000 0.332 47 Y C -0.312 175.599 175.900 0.018 0.000 1.034 47 Y CA -0.391 57.705 58.100 -0.008 0.000 1.057 47 Y CB 1.928 40.384 38.460 -0.006 0.000 1.220 47 Y HN 0.841 nan 8.280 nan 0.000 0.440 48 A N 7.154 129.742 122.820 -0.387 0.000 2.422 48 A HA 0.798 5.111 4.320 -0.011 0.000 0.302 48 A C -1.281 176.072 177.584 -0.386 0.000 1.041 48 A CA -0.867 51.028 52.037 -0.237 0.000 0.708 48 A CB 1.131 20.070 19.000 -0.101 0.000 1.257 48 A HN 0.818 nan 8.150 nan 0.000 0.414 49 M N 1.482 120.957 119.600 -0.209 0.000 2.259 49 M HA 0.581 5.055 4.480 -0.011 0.000 0.304 49 M C -1.428 174.808 176.300 -0.106 0.000 1.019 49 M CA -0.496 54.707 55.300 -0.163 0.000 0.922 49 M CB 1.978 34.539 32.600 -0.066 0.000 1.600 49 M HN 0.477 nan 8.290 nan 0.000 0.433 50 D N 3.228 123.571 120.400 -0.095 0.000 2.339 50 D HA 0.138 4.771 4.640 -0.011 0.000 0.241 50 D C 1.014 177.272 176.300 -0.069 0.000 1.183 50 D CA 0.095 54.045 54.000 -0.083 0.000 0.859 50 D CB 1.654 42.413 40.800 -0.068 0.000 1.067 50 D HN 0.858 nan 8.370 nan 0.000 0.484 51 T N 0.338 114.843 114.554 -0.081 0.000 3.072 51 T HA 0.040 4.384 4.350 -0.011 0.000 0.266 51 T C 1.709 176.383 174.700 -0.044 0.000 1.127 51 T CA 0.679 62.743 62.100 -0.060 0.000 1.107 51 T CB 0.080 68.904 68.868 -0.072 0.000 0.910 51 T HN 0.317 nan 8.240 nan 0.000 0.513 52 G N 1.920 110.690 108.800 -0.050 0.000 2.424 52 G HA2 -0.102 3.851 3.960 -0.011 0.000 0.214 52 G HA3 -0.102 3.851 3.960 -0.011 0.000 0.214 52 G C 1.889 176.773 174.900 -0.027 0.000 1.202 52 G CA 0.988 46.066 45.100 -0.036 0.000 0.793 52 G HN 0.689 nan 8.290 nan 0.000 0.534 53 S N -1.210 114.472 115.700 -0.030 0.000 2.492 53 S HA 0.378 4.841 4.470 -0.011 0.000 0.218 53 S C 1.891 176.479 174.600 -0.018 0.000 1.016 53 S CA 1.076 59.263 58.200 -0.022 0.000 0.916 53 S CB 0.308 63.495 63.200 -0.022 0.000 0.791 53 S HN 1.648 nan 8.310 nan 0.000 0.513 54 G N 1.279 110.065 108.800 -0.024 0.000 2.176 54 G HA2 -0.114 3.839 3.960 -0.011 0.000 0.253 54 G HA3 -0.114 3.839 3.960 -0.011 0.000 0.253 54 G C 0.323 175.208 174.900 -0.025 0.000 0.979 54 G CA 0.009 45.098 45.100 -0.017 0.000 0.641 54 G HN 1.294 nan 8.290 nan 0.000 0.530 55 A N 0.195 122.994 122.820 -0.035 0.000 2.483 55 A HA 0.676 4.989 4.320 -0.011 0.000 0.238 55 A C 0.897 178.432 177.584 -0.082 0.000 1.070 55 A CA 1.571 53.583 52.037 -0.042 0.000 0.770 55 A CB 0.257 19.237 19.000 -0.034 0.000 1.008 55 A HN 1.922 nan 8.150 nan 0.000 0.497 56 T N -1.350 113.145 114.554 -0.098 0.000 2.906 56 T HA 0.721 5.065 4.350 -0.011 0.000 0.295 56 T C -0.407 174.197 174.700 -0.159 0.000 1.075 56 T CA -0.650 61.322 62.100 -0.213 0.000 1.005 56 T CB 1.258 69.951 68.868 -0.292 0.000 1.136 56 T HN 0.729 nan 8.240 nan 0.000 0.498 60 Y N 4.604 124.808 120.300 -0.159 0.000 2.332 60 Y HA 0.538 5.083 4.550 -0.010 0.000 0.325 60 Y C 0.459 176.310 175.900 -0.082 0.000 1.054 60 Y CA -0.401 57.575 58.100 -0.207 0.000 1.119 60 Y CB 1.125 39.208 38.460 -0.627 0.000 1.168 60 Y HN 0.922 nan 8.280 nan 0.000 0.439 61 R N 2.863 123.080 120.500 -0.473 0.000 3.610 61 R HA -0.274 4.060 4.340 -0.011 0.000 0.274 61 R C 0.862 177.171 176.300 0.015 0.000 1.123 61 R CA 0.773 56.749 56.100 -0.207 0.000 0.747 61 R CB -1.556 28.687 30.300 -0.095 0.000 1.149 61 R HN 0.675 nan 8.270 nan 0.000 0.471 62 A N 0.517 123.337 122.820 0.000 0.000 2.119 62 A HA -0.095 4.219 4.320 -0.011 0.000 0.217 62 A C 1.615 179.175 177.584 -0.040 0.000 1.153 62 A CA 0.818 52.872 52.037 0.028 0.000 0.692 62 A CB 0.077 19.148 19.000 0.119 0.000 0.799 62 A HN 0.307 nan 8.150 nan 0.000 0.458 63 E N 0.428 120.604 120.200 -0.041 0.000 2.481 63 E HA 0.075 4.418 4.350 -0.011 0.000 0.198 63 E C -0.237 176.335 176.600 -0.046 0.000 1.027 63 E CA 0.006 56.366 56.400 -0.066 0.000 0.900 63 E CB 0.216 29.871 29.700 -0.075 0.000 0.993 63 E HN 0.716 nan 8.360 nan 0.000 0.482 64 E N 1.275 121.475 120.200 0.001 0.000 2.349 64 E HA 0.225 4.568 4.350 -0.011 0.000 0.265 64 E C 0.055 176.621 176.600 -0.056 0.000 1.064 64 E CA -0.271 56.089 56.400 -0.067 0.000 0.886 64 E CB 1.165 30.786 29.700 -0.132 0.000 1.036 64 E HN -0.126 nan 8.360 nan 0.000 0.413 65 R N 1.594 121.977 120.500 -0.196 0.000 2.390 65 R HA 0.351 4.684 4.340 -0.011 0.000 0.291 65 R C -0.826 175.277 176.300 -0.328 0.000 1.070 65 R CA -0.014 55.990 56.100 -0.159 0.000 1.014 65 R CB 0.465 30.673 30.300 -0.153 0.000 1.007 65 R HN 0.317 nan 8.270 nan 0.000 0.466 66 F N 2.485 122.391 119.950 -0.073 0.000 2.576 66 F HA 0.367 4.887 4.527 -0.011 0.000 0.313 66 F C -2.007 173.824 175.800 0.051 0.000 1.078 66 F CA -2.894 55.125 58.000 0.031 0.000 0.921 66 F CB 1.796 40.879 39.000 0.139 0.000 1.232 66 F HN 0.316 nan 8.300 nan 0.000 0.459 67 P HA 0.129 nan 4.420 nan 0.000 0.265 67 P C 0.672 178.173 177.300 0.334 0.000 1.193 67 P CA 0.238 63.462 63.100 0.207 0.000 0.765 67 P CB 0.667 32.470 31.700 0.170 0.000 0.823 68 L N 2.277 123.658 121.223 0.263 0.000 2.109 68 L HA -0.150 4.183 4.340 -0.011 0.000 0.207 68 L C 1.274 178.360 176.870 0.359 0.000 1.086 68 L CA 0.967 56.050 54.840 0.405 0.000 0.760 68 L CB -0.607 41.650 42.059 0.329 0.000 0.910 68 L HN 0.565 nan 8.230 nan 0.000 0.437 69 c N -1.677 117.079 118.600 0.261 0.000 0.168 69 c HA -0.324 4.240 4.570 -0.011 0.000 0.017 69 c C 2.358 176.642 174.090 0.324 0.000 0.171 69 c CA 0.327 56.787 56.329 0.219 0.000 0.499 69 c CB -1.690 40.888 42.510 0.113 0.000 3.212 69 c HN 0.492 nan 8.230 nan 0.000 1.118 70 S N 1.185 116.986 115.700 0.169 0.000 2.537 70 S HA -0.102 4.361 4.470 -0.011 0.000 0.240 70 S C 1.839 176.418 174.600 -0.035 0.000 0.981 70 S CA 1.345 59.585 58.200 0.066 0.000 0.948 70 S CB -0.432 62.739 63.200 -0.049 0.000 0.759 70 S HN 1.000 nan 8.310 nan 0.000 0.531 71 S N 1.757 117.523 115.700 0.109 0.000 2.469 71 S HA -0.146 4.317 4.470 -0.011 0.000 0.238 71 S C 1.655 176.480 174.600 0.375 0.000 0.998 71 S CA 0.840 59.120 58.200 0.134 0.000 0.957 71 S CB -0.947 62.409 63.200 0.260 0.000 0.764 71 S HN 0.717 nan 8.310 nan 0.000 0.514 72 F N 1.852 122.043 119.950 0.402 0.000 2.333 72 F HA 0.205 4.725 4.527 -0.010 0.000 0.300 72 F C 1.790 177.832 175.800 0.403 0.000 1.083 72 F CA 0.694 59.026 58.000 0.554 0.000 1.395 72 F CB -0.545 38.709 39.000 0.422 0.000 1.056 72 F HN 0.068 nan 8.300 nan 0.000 0.529 73 K N 1.003 120.984 120.400 -0.699 0.000 2.211 73 K HA 0.001 4.315 4.320 -0.011 0.000 0.203 73 K C 2.478 178.998 176.600 -0.134 0.000 1.050 73 K CA 0.929 56.851 56.287 -0.608 0.000 0.945 73 K CB -0.719 31.407 32.500 -0.623 0.000 0.732 73 K HN 0.491 nan 8.250 nan 0.000 0.451 74 G N 0.874 109.666 108.800 -0.014 0.000 2.433 74 G HA2 -0.230 3.723 3.960 -0.011 0.000 0.216 74 G HA3 -0.230 3.723 3.960 -0.011 0.000 0.216 74 G C 1.276 176.291 174.900 0.193 0.000 1.186 74 G CA 0.617 45.815 45.100 0.163 0.000 0.779 74 G HN 0.193 nan 8.290 nan 0.000 0.543 75 F N 0.003 120.156 119.950 0.339 0.000 2.234 75 F HA 0.024 4.547 4.527 -0.008 0.000 0.299 75 F C 2.424 178.243 175.800 0.032 0.000 1.087 75 F CA 0.378 58.464 58.000 0.143 0.000 1.340 75 F CB -0.220 38.831 39.000 0.085 0.000 1.031 75 F HN 0.123 nan 8.300 nan 0.000 0.500 76 L N 0.849 122.222 121.223 0.250 0.000 2.012 76 L HA -0.168 4.165 4.340 -0.011 0.000 0.210 76 L C 2.445 179.311 176.870 -0.007 0.000 1.073 76 L CA 2.036 56.950 54.840 0.124 0.000 0.748 76 L CB -1.148 40.998 42.059 0.146 0.000 0.891 76 L HN 0.052 nan 8.230 nan 0.000 0.431 77 A N -0.573 122.257 122.820 0.016 0.000 1.902 77 A HA -0.098 4.215 4.320 -0.011 0.000 0.217 77 A C 2.453 180.027 177.584 -0.017 0.000 1.181 77 A CA 1.847 53.914 52.037 0.050 0.000 0.623 77 A CB -1.205 17.890 19.000 0.158 0.000 0.818 77 A HN 0.603 nan 8.150 nan 0.000 0.443 78 A N -0.091 122.541 122.820 -0.313 0.000 1.908 78 A HA 0.125 4.439 4.320 -0.011 0.000 0.218 78 A C 2.499 179.780 177.584 -0.505 0.000 1.181 78 A CA 2.160 53.832 52.037 -0.609 0.000 0.627 78 A CB -1.001 17.496 19.000 -0.838 0.000 0.818 78 A HN 1.077 nan 8.150 nan 0.000 0.445 79 A N -0.643 121.783 122.820 -0.656 0.000 1.933 79 A HA 0.017 4.330 4.320 -0.011 0.000 0.218 79 A C 2.225 179.444 177.584 -0.607 0.000 1.175 79 A CA 1.735 53.032 52.037 -1.234 0.000 0.628 79 A CB -0.874 17.581 19.000 -0.908 0.000 0.814 79 A HN 0.383 nan 8.150 nan 0.000 0.444 80 V N 0.087 119.828 119.914 -0.289 0.000 2.295 80 V HA -0.261 3.853 4.120 -0.011 0.000 0.246 80 V C 2.564 178.612 176.094 -0.077 0.000 1.049 80 V CA 1.959 64.187 62.300 -0.120 0.000 1.024 80 V CB -0.768 31.046 31.823 -0.015 0.000 0.648 80 V HN 0.575 nan 8.190 nan 0.000 0.447 81 L N 0.037 121.228 121.223 -0.055 0.000 2.042 81 L HA -0.191 4.142 4.340 -0.011 0.000 0.210 81 L C 2.726 179.550 176.870 -0.077 0.000 1.076 81 L CA 1.640 56.460 54.840 -0.033 0.000 0.749 81 L CB -0.787 41.252 42.059 -0.035 0.000 0.893 81 L HN 0.371 nan 8.230 nan 0.000 0.432 82 A N 0.026 122.751 122.820 -0.159 0.000 1.902 82 A HA -0.262 4.051 4.320 -0.011 0.000 0.217 82 A C 2.336 179.883 177.584 -0.062 0.000 1.181 82 A CA 1.873 53.858 52.037 -0.087 0.000 0.623 82 A CB -0.496 18.451 19.000 -0.089 0.000 0.818 82 A HN 0.282 nan 8.150 nan 0.000 0.443 83 R N 1.011 121.444 120.500 -0.112 0.000 2.096 83 R HA -0.120 4.213 4.340 -0.011 0.000 0.235 83 R C 2.372 178.660 176.300 -0.021 0.000 1.127 83 R CA 2.163 58.230 56.100 -0.055 0.000 0.968 83 R CB -0.798 29.462 30.300 -0.068 0.000 0.861 83 R HN 0.616 nan 8.270 nan 0.000 0.440 84 S N -0.245 115.444 115.700 -0.018 0.000 2.442 84 S HA -0.184 4.279 4.470 -0.011 0.000 0.236 84 S C 1.696 176.297 174.600 0.002 0.000 1.007 84 S CA 1.029 59.230 58.200 0.001 0.000 0.965 84 S CB -0.296 62.911 63.200 0.012 0.000 0.773 84 S HN 0.526 nan 8.310 nan 0.000 0.504 85 Q N 0.540 120.340 119.800 -0.001 0.000 2.291 85 Q HA -0.005 4.329 4.340 -0.011 0.000 0.205 85 Q C 1.621 177.626 176.000 0.009 0.000 0.970 85 Q CA 1.181 56.987 55.803 0.005 0.000 0.876 85 Q CB -0.171 28.573 28.738 0.011 0.000 0.935 85 Q HN 0.745 nan 8.270 nan 0.000 0.455 86 Q N -0.556 119.249 119.800 0.010 0.000 2.171 86 Q HA 0.157 4.491 4.340 -0.011 0.000 0.218 86 Q C -0.316 175.691 176.000 0.012 0.000 0.822 86 Q CA -0.083 55.727 55.803 0.012 0.000 0.987 86 Q CB 1.077 29.825 28.738 0.016 0.000 1.144 86 Q HN 0.087 nan 8.270 nan 0.000 0.494 87 Q N 1.002 120.808 119.800 0.010 0.000 2.786 87 Q HA 0.466 4.799 4.340 -0.011 0.000 0.240 87 Q C -1.380 174.628 176.000 0.013 0.000 0.928 87 Q CA -0.371 55.439 55.803 0.012 0.000 0.721 87 Q CB 1.340 30.085 28.738 0.013 0.000 1.318 87 Q HN 0.269 nan 8.270 nan 0.000 0.474 88 A N 1.253 124.080 122.820 0.013 0.000 2.540 88 A HA 0.468 4.782 4.320 -0.011 0.000 0.239 88 A C 1.288 178.882 177.584 0.016 0.000 1.061 88 A CA 1.161 53.206 52.037 0.013 0.000 0.758 88 A CB -0.226 18.781 19.000 0.011 0.000 0.991 88 A HN 1.362 nan 8.150 nan 0.000 0.502 89 G N 1.033 109.844 108.800 0.018 0.000 2.179 89 G HA2 -0.243 3.711 3.960 -0.011 0.000 0.260 89 G HA3 -0.243 3.711 3.960 -0.011 0.000 0.260 89 G C 0.811 175.728 174.900 0.028 0.000 0.977 89 G CA 0.781 45.894 45.100 0.022 0.000 0.641 89 G HN 1.553 nan 8.290 nan 0.000 0.533 90 L N 0.587 121.827 121.223 0.029 0.000 2.013 90 L HA 0.048 4.382 4.340 -0.011 0.000 0.212 90 L C 2.765 179.664 176.870 0.048 0.000 1.073 90 L CA 2.788 57.648 54.840 0.035 0.000 0.753 90 L CB -0.479 41.597 42.059 0.029 0.000 0.890 90 L HN 0.424 nan 8.230 nan 0.000 0.432 91 L N -0.731 120.528 121.223 0.059 0.000 2.131 91 L HA -0.196 4.138 4.340 -0.011 0.000 0.210 91 L C 1.780 178.695 176.870 0.075 0.000 1.092 91 L CA 1.224 56.118 54.840 0.090 0.000 0.759 91 L CB -0.786 41.342 42.059 0.114 0.000 0.903 91 L HN 0.335 nan 8.230 nan 0.000 0.435 92 D N -0.890 119.542 120.400 0.054 0.000 2.349 92 D HA -0.011 4.622 4.640 -0.011 0.000 0.224 92 D C 0.583 176.904 176.300 0.036 0.000 1.029 92 D CA 0.360 54.385 54.000 0.043 0.000 0.879 92 D CB 0.057 40.877 40.800 0.033 0.000 0.906 92 D HN 0.227 nan 8.370 nan 0.000 0.528 93 T N 4.257 118.835 114.554 0.039 0.000 2.829 93 T HA 0.114 4.458 4.350 -0.011 0.000 0.293 93 T C -2.281 172.443 174.700 0.040 0.000 0.970 93 T CA -0.932 61.190 62.100 0.037 0.000 1.168 93 T CB 1.184 70.076 68.868 0.039 0.000 0.911 93 T HN 0.066 nan 8.240 nan 0.000 0.535 94 P HA 0.261 nan 4.420 nan 0.000 0.276 94 P C -0.723 176.609 177.300 0.052 0.000 1.235 94 P CA -0.460 62.661 63.100 0.036 0.000 0.772 94 P CB 0.618 32.331 31.700 0.021 0.000 0.871 95 I N 4.575 125.195 120.570 0.083 0.000 2.359 95 I HA 0.269 4.432 4.170 -0.011 0.000 0.284 95 I C 0.728 176.922 176.117 0.129 0.000 1.018 95 I CA -0.741 60.636 61.300 0.128 0.000 1.173 95 I CB 0.732 38.837 38.000 0.175 0.000 1.326 95 I HN 0.202 nan 8.210 nan 0.000 0.462 96 R N 6.282 126.806 120.500 0.040 0.000 2.825 96 R HA 0.259 4.592 4.340 -0.011 0.000 0.261 96 R C -0.461 175.791 176.300 -0.080 0.000 1.341 96 R CA -0.376 55.667 56.100 -0.095 0.000 1.353 96 R CB -0.199 30.057 30.300 -0.073 0.000 1.191 96 R HN 0.415 nan 8.270 nan 0.000 0.590 97 Y N -1.163 119.152 120.300 0.025 0.000 2.300 97 Y HA 0.685 5.229 4.550 -0.011 0.000 0.328 97 Y C 1.006 176.916 175.900 0.017 0.000 1.270 97 Y CA -1.324 56.789 58.100 0.022 0.000 1.352 97 Y CB 0.397 38.874 38.460 0.028 0.000 1.286 97 Y HN 0.317 nan 8.280 nan 0.000 0.536 98 G N 0.725 109.621 108.800 0.159 0.000 2.537 98 G HA2 0.202 4.156 3.960 -0.011 0.000 0.297 98 G HA3 0.202 4.156 3.960 -0.011 0.000 0.297 98 G C 0.134 175.124 174.900 0.150 0.000 1.310 98 G CA -1.000 44.150 45.100 0.084 0.000 1.027 98 G HN 0.811 nan 8.290 nan 0.000 0.505 99 K N -0.487 119.960 120.400 0.079 0.000 2.288 99 K HA -0.095 4.219 4.320 -0.011 0.000 0.201 99 K C 2.144 178.779 176.600 0.058 0.000 1.048 99 K CA 1.253 57.585 56.287 0.075 0.000 0.956 99 K CB -0.057 32.463 32.500 0.033 0.000 0.746 99 K HN 0.567 nan 8.250 nan 0.000 0.461 100 N N 0.428 119.155 118.700 0.045 0.000 2.381 100 N HA -0.117 4.616 4.740 -0.011 0.000 0.182 100 N C 1.391 176.914 175.510 0.022 0.000 1.025 100 N CA 1.107 54.170 53.050 0.022 0.000 0.888 100 N CB -0.311 38.180 38.487 0.006 0.000 0.965 100 N HN 0.071 nan 8.380 nan 0.000 0.438 101 A N 0.436 123.289 122.820 0.055 0.000 2.121 101 A HA 0.126 4.439 4.320 -0.011 0.000 0.218 101 A C 1.126 178.711 177.584 0.001 0.000 1.154 101 A CA 0.300 52.355 52.037 0.030 0.000 0.679 101 A CB -0.517 18.519 19.000 0.059 0.000 0.795 101 A HN 0.328 nan 8.150 nan 0.000 0.458 102 L N 2.263 123.500 121.223 0.023 0.000 2.391 102 L HA 0.146 4.480 4.340 -0.011 0.000 0.249 102 L C 0.444 177.304 176.870 -0.017 0.000 1.308 102 L CA -0.792 54.050 54.840 0.004 0.000 1.209 102 L CB -0.423 41.656 42.059 0.033 0.000 1.401 102 L HN 0.326 nan 8.230 nan 0.000 0.416 103 V N -0.048 119.861 119.914 -0.009 0.000 3.237 103 V HA 0.320 4.434 4.120 -0.011 0.000 0.305 103 V C -2.012 174.048 176.094 -0.057 0.000 1.096 103 V CA -1.686 60.606 62.300 -0.013 0.000 1.130 103 V CB -0.277 31.569 31.823 0.039 0.000 1.048 103 V HN 0.298 nan 8.190 nan 0.000 0.484 104 P HA 0.102 nan 4.420 nan 0.000 0.269 104 P C -0.796 176.349 177.300 -0.259 0.000 1.217 104 P CA 0.431 63.279 63.100 -0.420 0.000 0.783 104 P CB -0.110 31.177 31.700 -0.689 0.000 0.898 105 W N -0.316 121.003 121.300 0.032 0.000 4.949 105 W HA -0.146 4.507 4.660 -0.011 0.000 0.380 105 W C -0.483 176.054 176.519 0.029 0.000 1.446 105 W CA 0.039 57.405 57.345 0.034 0.000 0.869 105 W CB -2.934 26.551 29.460 0.042 0.000 2.591 105 W HN 0.138 nan 8.180 nan 0.000 1.398 106 S N 0.219 115.991 115.700 0.119 0.000 2.139 106 S HA 0.165 4.628 4.470 -0.011 0.000 0.183 106 S C -0.724 173.900 174.600 0.041 0.000 1.473 106 S CA -0.628 57.616 58.200 0.073 0.000 1.263 106 S CB 0.800 64.013 63.200 0.023 0.000 1.170 106 S HN 0.088 nan 8.310 nan 0.000 0.430 107 P HA -0.029 nan 4.420 nan 0.000 0.221 107 P C 1.169 178.450 177.300 -0.032 0.000 1.150 107 P CA 0.697 63.804 63.100 0.012 0.000 0.800 107 P CB 0.057 31.777 31.700 0.034 0.000 0.787 108 I N -0.081 120.466 120.570 -0.039 0.000 2.339 108 I HA -0.073 4.090 4.170 -0.011 0.000 0.245 108 I C 2.390 178.594 176.117 0.144 0.000 1.096 108 I CA 1.096 62.397 61.300 0.001 0.000 1.408 108 I CB -1.957 35.998 38.000 -0.075 0.000 1.092 108 I HN -0.059 nan 8.210 nan 0.000 0.423 109 S N 0.813 116.562 115.700 0.083 0.000 2.387 109 S HA -0.213 4.251 4.470 -0.011 0.000 0.230 109 S C 1.862 176.586 174.600 0.206 0.000 1.035 109 S CA 1.379 59.642 58.200 0.105 0.000 1.014 109 S CB -0.270 62.851 63.200 -0.132 0.000 0.836 109 S HN 0.468 nan 8.310 nan 0.000 0.466 110 E N 0.919 121.175 120.200 0.094 0.000 2.051 110 E HA -0.160 4.184 4.350 -0.011 0.000 0.192 110 E C 2.145 178.755 176.600 0.016 0.000 0.991 110 E CA 1.052 57.489 56.400 0.062 0.000 0.799 110 E CB -0.109 29.593 29.700 0.004 0.000 0.748 110 E HN 0.418 nan 8.360 nan 0.000 0.449 111 K N -0.189 120.171 120.400 -0.067 0.000 2.103 111 K HA -0.161 4.153 4.320 -0.011 0.000 0.207 111 K C 1.259 177.627 176.600 -0.387 0.000 1.048 111 K CA 1.273 57.390 56.287 -0.283 0.000 0.930 111 K CB -0.046 32.167 32.500 -0.478 0.000 0.716 111 K HN 0.225 nan 8.250 nan 0.000 0.444 112 Y N -0.115 120.221 120.300 0.061 0.000 2.524 112 Y HA 0.063 4.607 4.550 -0.011 0.000 0.266 112 Y C 1.339 177.251 175.900 0.019 0.000 1.180 112 Y CA -0.578 57.556 58.100 0.057 0.000 1.244 112 Y CB 0.265 38.777 38.460 0.086 0.000 1.125 112 Y HN -0.025 nan 8.280 nan 0.000 0.524 113 L N 0.793 122.083 121.223 0.111 0.000 2.051 113 L HA -0.273 4.061 4.340 -0.011 0.000 0.214 113 L C 2.478 179.256 176.870 -0.154 0.000 1.076 113 L CA 2.755 57.573 54.840 -0.036 0.000 0.758 113 L CB -1.030 41.052 42.059 0.040 0.000 0.890 113 L HN 0.401 nan 8.230 nan 0.000 0.433 114 T N -5.046 109.466 114.554 -0.070 0.000 2.951 114 T HA -0.105 4.238 4.350 -0.011 0.000 0.268 114 T C 1.591 176.255 174.700 -0.059 0.000 1.073 114 T CA 1.382 63.442 62.100 -0.067 0.000 1.134 114 T CB -0.937 67.907 68.868 -0.041 0.000 0.884 114 T HN 0.594 nan 8.240 nan 0.000 0.479 115 T N -2.103 112.439 114.554 -0.020 0.000 3.023 115 T HA 0.523 4.867 4.350 -0.011 0.000 0.249 115 T C 1.380 176.054 174.700 -0.044 0.000 1.050 115 T CA 0.338 62.440 62.100 0.005 0.000 1.088 115 T CB -0.425 68.499 68.868 0.095 0.000 0.946 115 T HN 1.143 nan 8.240 nan 0.000 0.480 116 G N 1.226 109.955 108.800 -0.118 0.000 2.796 116 G HA2 0.010 3.963 3.960 -0.011 0.000 0.571 116 G HA3 0.010 3.963 3.960 -0.011 0.000 0.571 116 G C -0.858 174.076 174.900 0.056 0.000 1.370 116 G CA -0.400 44.606 45.100 -0.157 0.000 0.856 116 G HN 0.604 nan 8.290 nan 0.000 0.538 117 M N 0.504 120.195 119.600 0.152 0.000 2.484 117 M HA 0.500 4.974 4.480 -0.011 0.000 0.289 117 M C 0.673 177.009 176.300 0.060 0.000 1.206 117 M CA -0.405 54.941 55.300 0.077 0.000 0.892 117 M CB 2.657 35.325 32.600 0.114 0.000 1.712 117 M HN 1.114 nan 8.290 nan 0.000 0.462 118 T N -1.249 113.309 114.554 0.007 0.000 2.828 118 T HA 0.290 4.634 4.350 -0.011 0.000 0.290 118 T C 1.103 175.820 174.700 0.029 0.000 1.019 118 T CA -0.862 61.254 62.100 0.026 0.000 1.031 118 T CB 0.888 69.771 68.868 0.024 0.000 1.001 118 T HN 0.412 nan 8.240 nan 0.000 0.531 119 V N 1.792 121.733 119.914 0.044 0.000 2.332 119 V HA -0.184 3.929 4.120 -0.011 0.000 0.248 119 V C 3.077 179.195 176.094 0.039 0.000 1.055 119 V CA 2.425 64.749 62.300 0.041 0.000 1.038 119 V CB -1.689 30.167 31.823 0.055 0.000 0.651 119 V HN 1.087 nan 8.190 nan 0.000 0.450 120 A N -0.427 122.452 122.820 0.098 0.000 1.877 120 A HA -0.268 4.045 4.320 -0.011 0.000 0.216 120 A C 2.171 179.775 177.584 0.034 0.000 1.186 120 A CA 2.016 54.170 52.037 0.195 0.000 0.620 120 A CB -0.520 18.643 19.000 0.272 0.000 0.822 120 A HN 0.624 nan 8.150 nan 0.000 0.443 121 E N -0.217 119.979 120.200 -0.006 0.000 2.077 121 E HA -0.157 4.186 4.350 -0.011 0.000 0.193 121 E C 1.954 178.469 176.600 -0.142 0.000 0.989 121 E CA 1.203 57.551 56.400 -0.086 0.000 0.800 121 E CB -0.301 29.324 29.700 -0.125 0.000 0.746 121 E HN 0.624 nan 8.360 nan 0.000 0.452 122 L N 0.582 121.738 121.223 -0.112 0.000 2.083 122 L HA -0.191 4.143 4.340 -0.011 0.000 0.209 122 L C 2.504 179.248 176.870 -0.210 0.000 1.083 122 L CA 0.854 55.621 54.840 -0.122 0.000 0.752 122 L CB -0.273 41.744 42.059 -0.070 0.000 0.899 122 L HN 0.074 nan 8.230 nan 0.000 0.433 123 S N -0.108 115.401 115.700 -0.318 0.000 2.355 123 S HA -0.151 4.312 4.470 -0.011 0.000 0.222 123 S C 2.210 176.307 174.600 -0.839 0.000 1.031 123 S CA 1.178 59.033 58.200 -0.574 0.000 0.993 123 S CB -0.304 62.424 63.200 -0.785 0.000 0.859 123 S HN 0.496 nan 8.310 nan 0.000 0.453 124 A N 1.604 123.853 122.820 -0.952 0.000 1.902 124 A HA 0.077 4.390 4.320 -0.011 0.000 0.217 124 A C 2.342 179.751 177.584 -0.293 0.000 1.181 124 A CA 1.755 53.316 52.037 -0.795 0.000 0.623 124 A CB -1.063 17.686 19.000 -0.420 0.000 0.818 124 A HN 0.515 nan 8.150 nan 0.000 0.443 125 A N -0.235 122.480 122.820 -0.176 0.000 1.898 125 A HA 0.192 4.506 4.320 -0.011 0.000 0.216 125 A C 2.491 180.065 177.584 -0.016 0.000 1.181 125 A CA 1.985 54.016 52.037 -0.011 0.000 0.620 125 A CB -0.946 18.025 19.000 -0.048 0.000 0.819 125 A HN 1.027 nan 8.150 nan 0.000 0.442 126 A N -0.631 122.115 122.820 -0.124 0.000 1.898 126 A HA 0.033 4.346 4.320 -0.011 0.000 0.216 126 A C 2.230 179.725 177.584 -0.148 0.000 1.181 126 A CA 1.807 53.768 52.037 -0.127 0.000 0.620 126 A CB -0.798 18.105 19.000 -0.162 0.000 0.819 126 A HN 0.363 nan 8.150 nan 0.000 0.442 127 V N -0.346 119.457 119.914 -0.186 0.000 2.323 127 V HA -0.228 3.885 4.120 -0.011 0.000 0.244 127 V C 2.441 178.448 176.094 -0.146 0.000 1.041 127 V CA 2.123 64.329 62.300 -0.156 0.000 1.025 127 V CB -0.746 31.001 31.823 -0.127 0.000 0.656 127 V HN 0.645 nan 8.190 nan 0.000 0.451 128 Q N -2.102 117.622 119.800 -0.128 0.000 2.402 128 Q HA 0.074 4.407 4.340 -0.011 0.000 0.206 128 Q C 0.981 176.732 176.000 -0.416 0.000 0.919 128 Q CA 0.797 56.466 55.803 -0.223 0.000 0.923 128 Q CB 0.372 29.006 28.738 -0.175 0.000 1.048 128 Q HN 0.755 nan 8.270 nan 0.000 0.515 129 Y N -1.275 118.981 120.300 -0.074 0.000 2.672 129 Y HA 0.195 4.739 4.550 -0.011 0.000 0.252 129 Y C 0.339 176.214 175.900 -0.041 0.000 1.132 129 Y CA -0.366 57.710 58.100 -0.040 0.000 1.228 129 Y CB 1.137 39.592 38.460 -0.009 0.000 1.310 129 Y HN -0.164 nan 8.280 nan 0.000 0.549 130 S N 1.521 117.235 115.700 0.023 0.000 3.521 130 S HA -0.242 4.221 4.470 -0.011 0.000 0.362 130 S C -0.079 174.555 174.600 0.056 0.000 1.044 130 S CA 1.034 59.226 58.200 -0.014 0.000 1.091 130 S CB -1.155 62.016 63.200 -0.048 0.000 0.908 130 S HN 0.598 nan 8.310 nan 0.000 0.473 131 D N 0.870 121.314 120.400 0.074 0.000 2.412 131 D HA 0.069 4.702 4.640 -0.011 0.000 0.257 131 D C 1.175 177.518 176.300 0.072 0.000 1.217 131 D CA -0.068 53.981 54.000 0.082 0.000 0.897 131 D CB 0.361 41.187 40.800 0.043 0.000 1.132 131 D HN 0.187 nan 8.370 nan 0.000 0.493 132 N N 3.296 122.073 118.700 0.128 0.000 2.106 132 N HA -0.132 4.602 4.740 -0.011 0.000 0.188 132 N C 1.639 177.216 175.510 0.112 0.000 1.029 132 N CA 1.386 54.530 53.050 0.157 0.000 0.848 132 N CB -0.433 38.187 38.487 0.222 0.000 1.007 132 N HN 0.579 nan 8.380 nan 0.000 0.423 133 A N 1.054 123.902 122.820 0.045 0.000 1.908 133 A HA -0.068 4.246 4.320 -0.011 0.000 0.218 133 A C 2.358 179.902 177.584 -0.066 0.000 1.181 133 A CA 2.194 54.212 52.037 -0.031 0.000 0.627 133 A CB -0.984 17.941 19.000 -0.124 0.000 0.818 133 A HN 0.333 nan 8.150 nan 0.000 0.445 134 A N -0.155 122.617 122.820 -0.080 0.000 1.883 134 A HA 0.098 4.412 4.320 -0.011 0.000 0.217 134 A C 2.544 180.123 177.584 -0.007 0.000 1.186 134 A CA 2.385 54.372 52.037 -0.084 0.000 0.624 134 A CB -1.138 17.813 19.000 -0.083 0.000 0.822 134 A HN 1.152 nan 8.150 nan 0.000 0.444 135 A N 0.073 122.919 122.820 0.043 0.000 1.883 135 A HA -0.255 4.058 4.320 -0.011 0.000 0.217 135 A C 1.951 179.670 177.584 0.226 0.000 1.186 135 A CA 1.860 53.972 52.037 0.126 0.000 0.624 135 A CB -0.941 18.168 19.000 0.182 0.000 0.822 135 A HN 0.734 nan 8.150 nan 0.000 0.444 136 N N -0.402 118.448 118.700 0.250 0.000 2.120 136 N HA -0.090 4.643 4.740 -0.011 0.000 0.188 136 N C 1.673 177.374 175.510 0.319 0.000 1.024 136 N CA 1.229 54.504 53.050 0.376 0.000 0.852 136 N CB -0.271 38.406 38.487 0.316 0.000 1.003 136 N HN 0.438 nan 8.380 nan 0.000 0.424 137 L N 0.862 122.176 121.223 0.151 0.000 2.046 137 L HA -0.171 4.163 4.340 -0.011 0.000 0.208 137 L C 2.128 179.074 176.870 0.127 0.000 1.077 137 L CA 0.974 55.879 54.840 0.108 0.000 0.747 137 L CB -0.345 41.717 42.059 0.005 0.000 0.896 137 L HN 0.223 nan 8.230 nan 0.000 0.432 138 L N -0.947 120.338 121.223 0.104 0.000 2.109 138 L HA -0.194 4.139 4.340 -0.011 0.000 0.207 138 L C 2.488 179.420 176.870 0.103 0.000 1.086 138 L CA 0.903 55.791 54.840 0.081 0.000 0.760 138 L CB -0.390 41.693 42.059 0.040 0.000 0.910 138 L HN 0.239 nan 8.230 nan 0.000 0.437 139 L N 0.052 121.358 121.223 0.139 0.000 2.012 139 L HA -0.284 4.050 4.340 -0.011 0.000 0.210 139 L C 2.747 179.689 176.870 0.119 0.000 1.073 139 L CA 1.524 56.389 54.840 0.042 0.000 0.748 139 L CB -0.484 41.475 42.059 -0.166 0.000 0.891 139 L HN 0.263 nan 8.230 nan 0.000 0.431 140 K N 0.208 120.816 120.400 0.346 0.000 2.063 140 K HA -0.289 4.024 4.320 -0.011 0.000 0.208 140 K C 2.047 178.760 176.600 0.187 0.000 1.048 140 K CA 1.932 58.438 56.287 0.365 0.000 0.928 140 K CB -0.010 32.672 32.500 0.303 0.000 0.713 140 K HN 0.110 nan 8.250 nan 0.000 0.442 141 E N 0.720 120.999 120.200 0.132 0.000 2.118 141 E HA -0.150 4.193 4.350 -0.011 0.000 0.195 141 E C 1.371 178.008 176.600 0.061 0.000 0.992 141 E CA 1.306 57.756 56.400 0.083 0.000 0.804 141 E CB -0.017 29.720 29.700 0.063 0.000 0.741 141 E HN 0.392 nan 8.360 nan 0.000 0.458 142 L N -1.113 120.142 121.223 0.052 0.000 2.653 142 L HA 0.322 4.656 4.340 -0.011 0.000 0.231 142 L C 1.054 177.946 176.870 0.036 0.000 1.153 142 L CA 0.188 55.043 54.840 0.025 0.000 0.933 142 L CB 0.128 42.183 42.059 -0.007 0.000 1.175 142 L HN 0.387 nan 8.230 nan 0.000 0.473 143 G N 0.170 109.012 108.800 0.069 0.000 2.160 143 G HA2 -0.062 3.891 3.960 -0.011 0.000 0.244 143 G HA3 -0.062 3.891 3.960 -0.011 0.000 0.244 143 G C 0.616 175.547 174.900 0.051 0.000 1.022 143 G CA 0.151 45.300 45.100 0.083 0.000 0.741 143 G HN 0.822 nan 8.290 nan 0.000 0.508 144 G N -1.477 107.310 108.800 -0.022 0.000 2.728 144 G HA2 0.130 4.083 3.960 -0.011 0.000 0.294 144 G HA3 0.130 4.083 3.960 -0.011 0.000 0.294 144 G C -0.812 173.857 174.900 -0.385 0.000 1.342 144 G CA 0.183 45.086 45.100 -0.330 0.000 0.866 144 G HN 0.620 nan 8.290 nan 0.000 0.534 145 P HA -0.121 nan 4.420 nan 0.000 0.216 145 P C 2.281 179.497 177.300 -0.141 0.000 1.154 145 P CA 3.364 66.232 63.100 -0.385 0.000 0.865 145 P CB -0.148 31.269 31.700 -0.473 0.000 0.789 146 A N -0.511 122.249 122.820 -0.100 0.000 1.933 146 A HA -0.084 4.230 4.320 -0.011 0.000 0.218 146 A C 2.491 180.082 177.584 0.011 0.000 1.175 146 A CA 2.049 54.073 52.037 -0.021 0.000 0.628 146 A CB -1.825 17.174 19.000 -0.002 0.000 0.814 146 A HN 0.293 nan 8.150 nan 0.000 0.444 147 G N -0.392 108.408 108.800 0.000 0.000 2.421 147 G HA2 -0.188 3.766 3.960 -0.011 0.000 0.216 147 G HA3 -0.188 3.766 3.960 -0.011 0.000 0.216 147 G C 1.575 176.513 174.900 0.064 0.000 1.171 147 G CA 0.908 46.025 45.100 0.030 0.000 0.775 147 G HN 0.413 nan 8.290 nan 0.000 0.543 148 L N 0.577 121.836 121.223 0.059 0.000 2.046 148 L HA -0.112 4.222 4.340 -0.011 0.000 0.208 148 L C 3.076 180.039 176.870 0.155 0.000 1.077 148 L CA 2.001 56.919 54.840 0.129 0.000 0.747 148 L CB -0.618 41.550 42.059 0.181 0.000 0.896 148 L HN 0.244 nan 8.230 nan 0.000 0.432 149 T N 0.009 114.679 114.554 0.195 0.000 2.720 149 T HA -0.198 4.145 4.350 -0.011 0.000 0.268 149 T C 1.838 176.581 174.700 0.072 0.000 1.037 149 T CA 1.392 63.621 62.100 0.215 0.000 1.144 149 T CB -0.313 68.660 68.868 0.175 0.000 0.864 149 T HN 0.534 nan 8.240 nan 0.000 0.444 150 A N 0.731 123.587 122.820 0.061 0.000 2.015 150 A HA 0.026 4.339 4.320 -0.011 0.000 0.219 150 A C 1.973 179.567 177.584 0.018 0.000 1.163 150 A CA 1.065 53.119 52.037 0.028 0.000 0.646 150 A CB -0.849 18.174 19.000 0.038 0.000 0.806 150 A HN 0.501 nan 8.150 nan 0.000 0.448 151 F N 0.232 120.133 119.950 -0.081 0.000 2.146 151 F HA -0.154 4.367 4.527 -0.009 0.000 0.298 151 F C 2.161 177.856 175.800 -0.175 0.000 1.096 151 F CA 1.769 59.702 58.000 -0.110 0.000 1.275 151 F CB -0.184 38.752 39.000 -0.106 0.000 1.008 151 F HN 0.089 nan 8.300 nan 0.000 0.480 152 M N 0.208 119.577 119.600 -0.386 0.000 2.175 152 M HA -0.134 4.340 4.480 -0.011 0.000 0.264 152 M C 2.176 178.221 176.300 -0.425 0.000 1.063 152 M CA 1.285 56.232 55.300 -0.589 0.000 1.119 152 M CB -1.170 30.976 32.600 -0.757 0.000 1.377 152 M HN 0.124 nan 8.290 nan 0.000 0.415 153 R N 0.418 120.766 120.500 -0.253 0.000 2.105 153 R HA -0.094 4.240 4.340 -0.011 0.000 0.239 153 R C 2.360 178.530 176.300 -0.217 0.000 1.135 153 R CA 1.836 57.828 56.100 -0.181 0.000 0.967 153 R CB -1.249 28.992 30.300 -0.098 0.000 0.861 153 R HN 0.569 nan 8.270 nan 0.000 0.442 154 S N 1.281 116.818 115.700 -0.271 0.000 2.419 154 S HA -0.107 4.357 4.470 -0.011 0.000 0.233 154 S C 1.948 176.369 174.600 -0.298 0.000 1.016 154 S CA 1.202 59.252 58.200 -0.251 0.000 0.974 154 S CB -0.502 62.570 63.200 -0.214 0.000 0.786 154 S HN 0.537 nan 8.310 nan 0.000 0.492 155 I N -2.812 117.500 120.570 -0.431 0.000 3.793 155 I HA 0.569 4.733 4.170 -0.011 0.000 0.315 155 I C 1.377 177.348 176.117 -0.244 0.000 1.275 155 I CA 0.199 61.287 61.300 -0.353 0.000 1.214 155 I CB -0.329 37.395 38.000 -0.460 0.000 1.018 155 I HN 0.376 nan 8.210 nan 0.000 0.439 156 G N 1.360 110.027 108.800 -0.221 0.000 2.159 156 G HA2 -0.257 3.696 3.960 -0.011 0.000 0.227 156 G HA3 -0.257 3.696 3.960 -0.011 0.000 0.227 156 G C -0.192 174.610 174.900 -0.162 0.000 0.986 156 G CA 0.172 45.176 45.100 -0.161 0.000 0.651 156 G HN 0.543 nan 8.290 nan 0.000 0.523 157 D N 1.518 121.793 120.400 -0.209 0.000 2.365 157 D HA 0.459 5.092 4.640 -0.011 0.000 0.237 157 D C 1.722 177.943 176.300 -0.132 0.000 1.190 157 D CA 0.575 54.461 54.000 -0.190 0.000 0.867 157 D CB 0.744 41.376 40.800 -0.280 0.000 1.050 157 D HN 0.275 nan 8.370 nan 0.000 0.491 158 T N -0.295 114.200 114.554 -0.099 0.000 3.086 158 T HA 0.066 4.409 4.350 -0.011 0.000 0.250 158 T C 1.275 175.945 174.700 -0.051 0.000 1.074 158 T CA 0.054 62.112 62.100 -0.070 0.000 0.988 158 T CB 0.299 69.125 68.868 -0.069 0.000 0.988 158 T HN 0.212 nan 8.240 nan 0.000 0.530 159 T N 0.814 115.340 114.554 -0.047 0.000 3.045 159 T HA 0.288 4.632 4.350 -0.011 0.000 0.239 159 T C 0.240 174.935 174.700 -0.007 0.000 1.008 159 T CA -0.523 61.550 62.100 -0.044 0.000 1.143 159 T CB -0.331 68.494 68.868 -0.072 0.000 0.894 159 T HN 0.471 nan 8.240 nan 0.000 0.451 160 F N 5.087 124.946 119.950 -0.153 0.000 2.623 160 F HA 0.124 4.643 4.527 -0.013 0.000 0.383 160 F C 0.613 176.352 175.800 -0.100 0.000 1.077 160 F CA -0.246 57.670 58.000 -0.139 0.000 1.268 160 F CB 0.403 39.277 39.000 -0.210 0.000 1.053 160 F HN 0.055 nan 8.300 nan 0.000 0.571 161 R N 6.321 126.517 120.500 -0.507 0.000 2.533 161 R HA 0.641 4.975 4.340 -0.011 0.000 0.288 161 R C -2.379 173.560 176.300 -0.602 0.000 1.039 161 R CA -1.178 54.707 56.100 -0.358 0.000 0.909 161 R CB 1.414 31.608 30.300 -0.178 0.000 1.195 161 R HN 0.656 nan 8.270 nan 0.000 0.438 162 L N 2.623 123.608 121.223 -0.397 0.000 2.322 162 L HA 0.411 4.744 4.340 -0.011 0.000 0.281 162 L C -0.189 176.543 176.870 -0.229 0.000 1.014 162 L CA 0.118 54.750 54.840 -0.347 0.000 0.815 162 L CB 1.737 43.637 42.059 -0.265 0.000 1.247 162 L HN 0.813 nan 8.230 nan 0.000 0.421 163 D N 2.959 123.220 120.400 -0.232 0.000 2.482 163 D HA 0.175 4.808 4.640 -0.011 0.000 0.251 163 D C 0.290 176.498 176.300 -0.152 0.000 1.073 163 D CA 0.241 54.148 54.000 -0.155 0.000 0.892 163 D CB 1.032 41.767 40.800 -0.108 0.000 1.202 163 D HN 0.437 nan 8.370 nan 0.000 0.496 164 R N -0.462 119.924 120.500 -0.189 0.000 2.939 164 R HA 0.464 4.797 4.340 -0.011 0.000 0.254 164 R C -1.027 175.152 176.300 -0.203 0.000 1.123 164 R CA -0.799 55.249 56.100 -0.085 0.000 1.020 164 R CB 1.462 31.771 30.300 0.015 0.000 1.206 164 R HN -0.131 nan 8.270 nan 0.000 0.491 165 W N 0.297 121.560 121.300 -0.062 0.000 2.481 165 W HA 0.317 4.970 4.660 -0.010 0.000 0.369 165 W C 0.225 176.746 176.519 0.004 0.000 1.235 165 W CA -0.515 56.808 57.345 -0.035 0.000 1.344 165 W CB 0.409 29.873 29.460 0.007 0.000 1.360 165 W HN 0.140 nan 8.180 nan 0.000 0.658 166 E N 1.513 121.912 120.200 0.333 0.000 2.360 166 E HA 0.074 4.418 4.350 -0.011 0.000 0.269 166 E C 0.653 177.390 176.600 0.229 0.000 1.022 166 E CA 0.142 56.704 56.400 0.270 0.000 0.887 166 E CB 0.651 30.528 29.700 0.295 0.000 0.990 166 E HN 0.443 nan 8.360 nan 0.000 0.426 167 L N 1.737 123.073 121.223 0.187 0.000 2.640 167 L HA 0.083 4.416 4.340 -0.011 0.000 0.230 167 L C 1.487 178.452 176.870 0.157 0.000 1.123 167 L CA -0.115 54.842 54.840 0.195 0.000 0.900 167 L CB -0.002 42.185 42.059 0.214 0.000 1.146 167 L HN 0.289 nan 8.230 nan 0.000 0.484 168 E N 1.639 121.924 120.200 0.141 0.000 2.204 168 E HA -0.170 4.173 4.350 -0.011 0.000 0.195 168 E C 2.087 178.737 176.600 0.083 0.000 0.990 168 E CA 1.152 57.618 56.400 0.109 0.000 0.821 168 E CB -0.098 29.666 29.700 0.106 0.000 0.750 168 E HN 0.536 nan 8.360 nan 0.000 0.477 169 L N -0.664 120.601 121.223 0.070 0.000 2.549 169 L HA 0.035 4.369 4.340 -0.011 0.000 0.229 169 L C 1.115 178.014 176.870 0.049 0.000 1.158 169 L CA 1.230 56.077 54.840 0.012 0.000 0.842 169 L CB -0.433 41.572 42.059 -0.090 0.000 0.952 169 L HN -0.117 nan 8.230 nan 0.000 0.452 170 N N 0.192 118.946 118.700 0.090 0.000 2.322 170 N HA -0.007 4.727 4.740 -0.011 0.000 0.194 170 N C 1.678 177.254 175.510 0.110 0.000 1.126 170 N CA 0.832 53.944 53.050 0.104 0.000 0.845 170 N CB 0.199 38.752 38.487 0.110 0.000 0.976 170 N HN 0.681 nan 8.380 nan 0.000 0.475 171 S N 1.085 116.843 115.700 0.097 0.000 2.399 171 S HA -0.071 4.392 4.470 -0.011 0.000 0.231 171 S C 1.410 176.093 174.600 0.139 0.000 1.022 171 S CA 0.788 59.059 58.200 0.119 0.000 0.983 171 S CB -0.283 62.968 63.200 0.086 0.000 0.803 171 S HN 0.338 nan 8.310 nan 0.000 0.480 172 A N 0.528 123.391 122.820 0.071 0.000 2.783 172 A HA -0.171 4.142 4.320 -0.011 0.000 0.292 172 A C 0.273 177.735 177.584 -0.204 0.000 1.495 172 A CA 0.865 52.922 52.037 0.034 0.000 0.787 172 A CB -2.650 16.451 19.000 0.168 0.000 1.017 172 A HN 0.676 nan 8.150 nan 0.000 0.516 173 I N 0.513 120.934 120.570 -0.249 0.000 2.618 173 I HA 0.168 4.332 4.170 -0.011 0.000 0.284 173 I C -1.656 174.185 176.117 -0.460 0.000 1.146 173 I CA -1.654 59.347 61.300 -0.498 0.000 1.425 173 I CB 0.480 38.350 38.000 -0.215 0.000 1.383 173 I HN 0.128 nan 8.210 nan 0.000 0.562 174 P HA 0.032 nan 4.420 nan 0.000 0.265 174 P C 0.779 177.957 177.300 -0.203 0.000 1.193 174 P CA 0.606 63.515 63.100 -0.318 0.000 0.765 174 P CB 0.609 32.160 31.700 -0.249 0.000 0.823 175 G N 1.665 110.367 108.800 -0.164 0.000 2.205 175 G HA2 -0.226 3.728 3.960 -0.011 0.000 0.261 175 G HA3 -0.226 3.728 3.960 -0.011 0.000 0.261 175 G C 0.123 174.954 174.900 -0.115 0.000 0.980 175 G CA 0.021 45.044 45.100 -0.128 0.000 0.632 175 G HN 0.639 nan 8.290 nan 0.000 0.533 176 D N 0.640 120.965 120.400 -0.125 0.000 2.295 176 D HA 0.662 5.295 4.640 -0.011 0.000 0.248 176 D C 1.317 177.558 176.300 -0.099 0.000 1.154 176 D CA 0.403 54.342 54.000 -0.101 0.000 0.857 176 D CB 1.015 41.755 40.800 -0.101 0.000 1.117 176 D HN 0.380 nan 8.370 nan 0.000 0.468 177 A N 5.043 127.809 122.820 -0.090 0.000 2.167 177 A HA 0.005 4.318 4.320 -0.011 0.000 0.214 177 A C 1.185 178.709 177.584 -0.100 0.000 1.151 177 A CA 0.223 52.203 52.037 -0.095 0.000 0.735 177 A CB -0.030 18.917 19.000 -0.088 0.000 0.802 177 A HN 0.549 nan 8.150 nan 0.000 0.467 178 R N 1.320 121.767 120.500 -0.089 0.000 2.570 178 R HA 0.135 4.468 4.340 -0.011 0.000 0.277 178 R C -0.568 175.661 176.300 -0.118 0.000 1.039 178 R CA 0.433 56.474 56.100 -0.098 0.000 1.065 178 R CB 0.010 30.267 30.300 -0.073 0.000 0.964 178 R HN 0.361 nan 8.270 nan 0.000 0.428 179 D N 0.574 120.869 120.400 -0.175 0.000 2.716 179 D HA -0.146 4.488 4.640 -0.011 0.000 0.239 179 D C -0.342 175.860 176.300 -0.163 0.000 1.125 179 D CA 1.676 55.550 54.000 -0.211 0.000 0.681 179 D CB -1.055 39.656 40.800 -0.149 0.000 1.070 179 D HN 0.740 nan 8.370 nan 0.000 0.432 180 T N -3.974 110.458 114.554 -0.204 0.000 2.916 180 T HA 0.755 5.099 4.350 -0.011 0.000 0.292 180 T C -0.105 174.471 174.700 -0.207 0.000 1.064 180 T CA -0.518 61.503 62.100 -0.133 0.000 1.011 180 T CB 3.321 72.132 68.868 -0.096 0.000 1.152 180 T HN 0.052 nan 8.240 nan 0.000 0.510 181 S N -0.283 115.341 115.700 -0.127 0.000 2.880 181 S HA 0.824 5.287 4.470 -0.011 0.000 0.308 181 S C -1.117 173.414 174.600 -0.115 0.000 1.195 181 S CA -0.342 57.784 58.200 -0.123 0.000 0.866 181 S CB 1.064 64.225 63.200 -0.065 0.000 1.254 181 S HN 1.415 nan 8.310 nan 0.000 0.571 182 S N 0.625 116.249 115.700 -0.128 0.000 2.568 182 S HA 0.623 5.087 4.470 -0.011 0.000 0.302 182 S C -2.471 172.005 174.600 -0.207 0.000 1.082 182 S CA -1.260 56.876 58.200 -0.107 0.000 1.009 182 S CB 1.305 64.452 63.200 -0.089 0.000 1.069 182 S HN 0.416 nan 8.310 nan 0.000 0.500 183 P HA -0.096 nan 4.420 nan 0.000 0.216 183 P C 1.561 178.817 177.300 -0.074 0.000 1.150 183 P CA 1.017 64.046 63.100 -0.118 0.000 0.837 183 P CB 0.059 31.749 31.700 -0.018 0.000 0.786 184 R N -0.156 120.202 120.500 -0.237 0.000 2.066 184 R HA -0.083 4.250 4.340 -0.011 0.000 0.232 184 R C 2.106 178.200 176.300 -0.344 0.000 1.131 184 R CA 1.698 57.432 56.100 -0.610 0.000 0.955 184 R CB -0.859 28.911 30.300 -0.883 0.000 0.851 184 R HN 0.057 nan 8.270 nan 0.000 0.432 185 A N 0.289 122.970 122.820 -0.231 0.000 1.898 185 A HA -0.083 4.231 4.320 -0.011 0.000 0.216 185 A C 2.263 179.770 177.584 -0.130 0.000 1.181 185 A CA 1.480 53.414 52.037 -0.173 0.000 0.620 185 A CB -0.532 18.383 19.000 -0.142 0.000 0.819 185 A HN 0.230 nan 8.150 nan 0.000 0.442 186 V N -0.223 119.646 119.914 -0.074 0.000 2.287 186 V HA -0.258 3.856 4.120 -0.011 0.000 0.248 186 V C 2.768 178.909 176.094 0.080 0.000 1.053 186 V CA 2.579 64.908 62.300 0.049 0.000 1.027 186 V CB -1.291 30.620 31.823 0.147 0.000 0.646 186 V HN 0.608 nan 8.190 nan 0.000 0.447 187 T N -0.531 114.073 114.554 0.083 0.000 2.708 187 T HA -0.209 4.135 4.350 -0.011 0.000 0.266 187 T C 1.821 176.579 174.700 0.096 0.000 1.037 187 T CA 1.774 63.958 62.100 0.140 0.000 1.146 187 T CB -0.253 68.799 68.868 0.306 0.000 0.865 187 T HN 0.597 nan 8.240 nan 0.000 0.435 188 E N 0.823 121.042 120.200 0.032 0.000 2.051 188 E HA -0.091 4.253 4.350 -0.011 0.000 0.192 188 E C 2.605 179.201 176.600 -0.007 0.000 0.991 188 E CA 1.280 57.682 56.400 0.004 0.000 0.799 188 E CB -0.111 29.550 29.700 -0.064 0.000 0.748 188 E HN 0.305 nan 8.360 nan 0.000 0.449 189 S N 0.906 116.578 115.700 -0.047 0.000 2.368 189 S HA -0.128 4.335 4.470 -0.011 0.000 0.224 189 S C 1.908 176.603 174.600 0.157 0.000 1.029 189 S CA 0.589 58.755 58.200 -0.057 0.000 0.988 189 S CB -0.183 62.818 63.200 -0.331 0.000 0.838 189 S HN 0.136 nan 8.310 nan 0.000 0.462 190 L N 2.098 123.462 121.223 0.236 0.000 2.042 190 L HA -0.105 4.229 4.340 -0.011 0.000 0.210 190 L C 2.456 179.432 176.870 0.178 0.000 1.076 190 L CA 1.797 56.787 54.840 0.250 0.000 0.749 190 L CB -0.700 41.401 42.059 0.071 0.000 0.893 190 L HN 0.216 nan 8.230 nan 0.000 0.432 191 Q N 0.080 119.943 119.800 0.104 0.000 2.084 191 Q HA -0.261 4.072 4.340 -0.011 0.000 0.202 191 Q C 2.228 178.278 176.000 0.082 0.000 0.978 191 Q CA 1.997 57.841 55.803 0.068 0.000 0.844 191 Q CB -0.061 28.702 28.738 0.042 0.000 0.898 191 Q HN 0.578 nan 8.270 nan 0.000 0.426 192 K N -0.119 120.326 120.400 0.074 0.000 2.097 192 K HA -0.082 4.232 4.320 -0.011 0.000 0.206 192 K C 2.256 178.919 176.600 0.105 0.000 1.049 192 K CA 1.148 57.469 56.287 0.056 0.000 0.933 192 K CB -0.036 32.466 32.500 0.004 0.000 0.717 192 K HN 0.196 nan 8.250 nan 0.000 0.442 193 L N 0.194 121.526 121.223 0.181 0.000 2.209 193 L HA -0.080 4.253 4.340 -0.011 0.000 0.207 193 L C 2.492 179.573 176.870 0.352 0.000 1.094 193 L CA 1.216 56.210 54.840 0.258 0.000 0.790 193 L CB -0.408 41.849 42.059 0.328 0.000 0.932 193 L HN 0.339 nan 8.230 nan 0.000 0.447 194 T N -3.695 111.051 114.554 0.320 0.000 3.039 194 T HA 0.137 4.480 4.350 -0.011 0.000 0.250 194 T C 1.575 176.388 174.700 0.189 0.000 1.052 194 T CA 0.315 62.577 62.100 0.271 0.000 1.125 194 T CB 0.122 69.091 68.868 0.168 0.000 0.908 194 T HN 0.165 nan 8.240 nan 0.000 0.473 195 L N -0.128 121.176 121.223 0.136 0.000 2.766 195 L HA 0.487 4.820 4.340 -0.011 0.000 0.241 195 L C 1.933 178.851 176.870 0.079 0.000 1.080 195 L CA 0.014 54.915 54.840 0.102 0.000 0.909 195 L CB -0.109 41.983 42.059 0.056 0.000 1.277 195 L HN 0.386 nan 8.230 nan 0.000 0.510 196 G N -0.007 108.837 108.800 0.073 0.000 2.546 196 G HA2 0.147 4.100 3.960 -0.011 0.000 0.239 196 G HA3 0.147 4.100 3.960 -0.011 0.000 0.239 196 G C 0.724 175.656 174.900 0.052 0.000 1.476 196 G CA 0.526 45.656 45.100 0.050 0.000 1.064 196 G HN 0.194 nan 8.290 nan 0.000 0.561 197 S N -1.429 114.293 115.700 0.035 0.000 2.602 197 S HA 0.440 4.904 4.470 -0.011 0.000 0.240 197 S C 1.719 176.338 174.600 0.031 0.000 0.992 197 S CA 0.724 58.943 58.200 0.032 0.000 0.971 197 S CB 0.790 64.001 63.200 0.019 0.000 0.855 197 S HN 0.818 nan 8.310 nan 0.000 0.481 198 A N 1.609 124.451 122.820 0.036 0.000 1.972 198 A HA 0.316 4.629 4.320 -0.011 0.000 0.219 198 A C 0.839 178.465 177.584 0.069 0.000 1.169 198 A CA 0.723 52.777 52.037 0.030 0.000 0.635 198 A CB -0.345 18.662 19.000 0.011 0.000 0.810 198 A HN 0.607 nan 8.150 nan 0.000 0.446 199 L N -1.259 120.011 121.223 0.079 0.000 2.330 199 L HA 0.638 4.972 4.340 -0.011 0.000 0.271 199 L C 0.562 177.463 176.870 0.051 0.000 1.013 199 L CA -0.947 53.936 54.840 0.071 0.000 0.816 199 L CB 1.651 43.753 42.059 0.071 0.000 1.287 199 L HN 0.190 nan 8.230 nan 0.000 0.435 200 A N 1.085 123.926 122.820 0.036 0.000 2.406 200 A HA 0.437 4.751 4.320 -0.011 0.000 0.243 200 A C 1.237 178.835 177.584 0.023 0.000 1.082 200 A CA 0.498 52.549 52.037 0.024 0.000 0.786 200 A CB 0.432 19.440 19.000 0.014 0.000 1.029 200 A HN 0.972 nan 8.150 nan 0.000 0.495 201 A N 1.989 124.820 122.820 0.018 0.000 1.892 201 A HA -0.088 4.226 4.320 -0.011 0.000 0.218 201 A C -0.130 177.455 177.584 0.002 0.000 1.188 201 A CA 2.252 54.299 52.037 0.016 0.000 0.631 201 A CB -1.819 17.187 19.000 0.010 0.000 0.822 201 A HN 0.651 nan 8.150 nan 0.000 0.447 202 P HA -0.122 nan 4.420 nan 0.000 0.215 202 P C 1.362 178.631 177.300 -0.051 0.000 1.157 202 P CA 1.396 64.476 63.100 -0.034 0.000 0.863 202 P CB -0.088 31.592 31.700 -0.032 0.000 0.787 203 Q N -0.697 119.081 119.800 -0.037 0.000 2.084 203 Q HA -0.146 4.187 4.340 -0.011 0.000 0.202 203 Q C 2.347 178.343 176.000 -0.006 0.000 0.978 203 Q CA 1.462 57.236 55.803 -0.048 0.000 0.844 203 Q CB -0.714 28.009 28.738 -0.025 0.000 0.898 203 Q HN 0.135 nan 8.270 nan 0.000 0.426 204 R N 0.027 120.553 120.500 0.043 0.000 2.083 204 R HA -0.257 4.077 4.340 -0.011 0.000 0.237 204 R C 2.150 178.509 176.300 0.098 0.000 1.137 204 R CA 1.805 57.977 56.100 0.119 0.000 0.951 204 R CB -0.088 30.274 30.300 0.103 0.000 0.851 204 R HN 0.190 nan 8.270 nan 0.000 0.434 205 Q N 0.436 120.245 119.800 0.015 0.000 2.124 205 Q HA -0.213 4.121 4.340 -0.011 0.000 0.202 205 Q C 1.921 177.855 176.000 -0.110 0.000 0.977 205 Q CA 1.981 57.763 55.803 -0.035 0.000 0.850 205 Q CB -0.184 28.520 28.738 -0.056 0.000 0.901 205 Q HN 0.306 nan 8.270 nan 0.000 0.429 206 Q N -0.952 118.734 119.800 -0.190 0.000 2.124 206 Q HA -0.124 4.210 4.340 -0.011 0.000 0.202 206 Q C 1.637 177.364 176.000 -0.456 0.000 0.977 206 Q CA 1.510 57.037 55.803 -0.460 0.000 0.850 206 Q CB -0.623 27.744 28.738 -0.618 0.000 0.901 206 Q HN 0.465 nan 8.270 nan 0.000 0.429 207 F N -0.429 119.348 119.950 -0.288 0.000 2.102 207 F HA -0.131 4.390 4.527 -0.010 0.000 0.298 207 F C 1.917 177.756 175.800 0.064 0.000 1.105 207 F CA 1.141 59.126 58.000 -0.024 0.000 1.239 207 F CB -0.745 38.297 39.000 0.070 0.000 0.991 207 F HN -0.035 nan 8.300 nan 0.000 0.474 208 V N 0.727 120.626 119.914 -0.026 0.000 2.252 208 V HA -0.346 3.768 4.120 -0.011 0.000 0.249 208 V C 2.225 178.287 176.094 -0.052 0.000 1.056 208 V CA 2.355 64.625 62.300 -0.050 0.000 1.022 208 V CB -0.778 31.084 31.823 0.065 0.000 0.641 208 V HN 0.248 nan 8.190 nan 0.000 0.445 209 D N -1.248 119.102 120.400 -0.084 0.000 2.149 209 D HA -0.186 4.448 4.640 -0.011 0.000 0.198 209 D C 1.934 178.270 176.300 0.059 0.000 0.990 209 D CA 1.133 55.092 54.000 -0.068 0.000 0.839 209 D CB -0.257 40.460 40.800 -0.139 0.000 0.948 209 D HN 0.514 nan 8.370 nan 0.000 0.460 210 W N 1.004 122.296 121.300 -0.013 0.000 2.381 210 W HA 0.021 4.674 4.660 -0.012 0.000 0.301 210 W C 2.342 178.816 176.519 -0.075 0.000 1.205 210 W CA 0.246 57.584 57.345 -0.012 0.000 1.285 210 W CB -1.088 28.405 29.460 0.056 0.000 1.133 210 W HN 0.050 nan 8.180 nan 0.000 0.521 211 L N 0.190 121.459 121.223 0.077 0.000 2.083 211 L HA -0.209 4.125 4.340 -0.011 0.000 0.209 211 L C 2.372 179.237 176.870 -0.010 0.000 1.083 211 L CA 1.369 56.178 54.840 -0.051 0.000 0.752 211 L CB -0.805 41.137 42.059 -0.196 0.000 0.899 211 L HN -0.101 nan 8.230 nan 0.000 0.433 212 K N -0.070 120.342 120.400 0.019 0.000 2.147 212 K HA -0.089 4.224 4.320 -0.011 0.000 0.205 212 K C 1.835 178.439 176.600 0.006 0.000 1.049 212 K CA 1.176 57.475 56.287 0.020 0.000 0.936 212 K CB -0.309 32.188 32.500 -0.005 0.000 0.722 212 K HN 0.384 nan 8.250 nan 0.000 0.446 213 G N 1.091 109.907 108.800 0.026 0.000 3.088 213 G HA2 -0.111 3.842 3.960 -0.011 0.000 0.212 213 G HA3 -0.111 3.842 3.960 -0.011 0.000 0.212 213 G C 0.185 175.053 174.900 -0.054 0.000 1.173 213 G CA -0.385 44.724 45.100 0.014 0.000 0.779 213 G HN 0.175 nan 8.290 nan 0.000 0.540 214 N N 0.804 119.457 118.700 -0.079 0.000 2.407 214 N HA 0.065 4.798 4.740 -0.011 0.000 0.250 214 N C 1.606 176.992 175.510 -0.206 0.000 1.236 214 N CA 1.055 54.009 53.050 -0.160 0.000 0.879 214 N CB 1.064 39.459 38.487 -0.152 0.000 1.088 214 N HN 0.039 nan 8.380 nan 0.000 0.450 215 T N -2.133 112.226 114.554 -0.324 0.000 3.001 215 T HA 0.013 4.356 4.350 -0.011 0.000 0.251 215 T C 1.276 175.841 174.700 -0.225 0.000 1.040 215 T CA 0.647 62.561 62.100 -0.309 0.000 0.985 215 T CB -0.490 68.080 68.868 -0.497 0.000 1.011 215 T HN 0.548 nan 8.240 nan 0.000 0.509 216 T N -1.776 112.649 114.554 -0.215 0.000 3.086 216 T HA 0.366 4.710 4.350 -0.011 0.000 0.250 216 T C 1.625 176.258 174.700 -0.112 0.000 1.074 216 T CA 0.380 62.394 62.100 -0.143 0.000 0.988 216 T CB -0.038 68.742 68.868 -0.147 0.000 0.988 216 T HN 0.389 nan 8.240 nan 0.000 0.530 217 G N 0.831 109.549 108.800 -0.137 0.000 3.651 217 G HA2 0.166 4.120 3.960 -0.011 0.000 0.279 217 G HA3 0.166 4.120 3.960 -0.011 0.000 0.279 217 G C 0.887 175.699 174.900 -0.147 0.000 1.024 217 G CA -0.485 44.539 45.100 -0.127 0.000 0.813 217 G HN 0.292 nan 8.290 nan 0.000 0.518 218 N N 0.939 119.504 118.700 -0.225 0.000 2.443 218 N HA -0.048 4.686 4.740 -0.011 0.000 0.184 218 N C 0.989 176.205 175.510 -0.489 0.000 1.037 218 N CA 0.736 53.559 53.050 -0.378 0.000 0.896 218 N CB -0.022 38.172 38.487 -0.488 0.000 0.959 218 N HN 0.431 nan 8.380 nan 0.000 0.442 219 H N -0.897 118.143 119.070 -0.050 0.000 2.542 219 H HA 0.313 4.862 4.556 -0.011 0.000 0.283 219 H C 0.901 176.198 175.328 -0.050 0.000 1.059 219 H CA -0.092 55.929 56.048 -0.045 0.000 1.162 219 H CB 1.153 30.894 29.762 -0.035 0.000 1.539 219 H HN 0.164 nan 8.280 nan 0.000 0.543 220 R N -0.340 120.157 120.500 -0.005 0.000 2.366 220 R HA 0.320 4.654 4.340 -0.011 0.000 0.113 220 R C 1.763 178.038 176.300 -0.041 0.000 1.519 220 R CA -0.659 55.425 56.100 -0.026 0.000 1.310 220 R CB 0.219 30.487 30.300 -0.053 0.000 1.109 220 R HN -0.083 nan 8.270 nan 0.000 0.432 221 I N 1.615 122.156 120.570 -0.048 0.000 2.264 221 I HA -0.253 3.910 4.170 -0.011 0.000 0.248 221 I C 2.455 178.555 176.117 -0.028 0.000 1.111 221 I CA 1.427 62.712 61.300 -0.026 0.000 1.382 221 I CB -0.259 37.735 38.000 -0.011 0.000 1.060 221 I HN 0.277 nan 8.210 nan 0.000 0.418 222 R N 0.648 121.121 120.500 -0.046 0.000 2.127 222 R HA -0.157 4.177 4.340 -0.011 0.000 0.238 222 R C 2.254 178.506 176.300 -0.080 0.000 1.134 222 R CA 1.454 57.522 56.100 -0.054 0.000 0.975 222 R CB -0.442 29.810 30.300 -0.080 0.000 0.865 222 R HN 0.381 nan 8.270 nan 0.000 0.447 223 A N 0.448 123.220 122.820 -0.080 0.000 2.168 223 A HA 0.093 4.406 4.320 -0.011 0.000 0.215 223 A C 1.956 179.491 177.584 -0.082 0.000 1.152 223 A CA 1.167 53.158 52.037 -0.076 0.000 0.716 223 A CB -0.114 18.864 19.000 -0.036 0.000 0.794 223 A HN 0.358 nan 8.150 nan 0.000 0.465 224 A N -0.515 122.258 122.820 -0.078 0.000 2.238 224 A HA 0.463 4.776 4.320 -0.011 0.000 0.210 224 A C 0.836 178.324 177.584 -0.160 0.000 1.179 224 A CA 0.805 52.790 52.037 -0.088 0.000 0.827 224 A CB -0.482 18.493 19.000 -0.041 0.000 0.856 224 A HN 1.067 nan 8.150 nan 0.000 0.488 225 V N -4.131 115.656 119.914 -0.210 0.000 2.914 225 V HA 0.688 4.802 4.120 -0.011 0.000 0.314 225 V C -3.271 172.517 176.094 -0.510 0.000 1.084 225 V CA -2.798 59.234 62.300 -0.447 0.000 0.963 225 V CB 1.324 33.012 31.823 -0.226 0.000 1.025 225 V HN 0.031 nan 8.190 nan 0.000 0.432 226 P HA 0.285 nan 4.420 nan 0.000 0.269 226 P C 0.825 177.933 177.300 -0.320 0.000 1.217 226 P CA 0.475 63.224 63.100 -0.586 0.000 0.783 226 P CB 0.713 31.953 31.700 -0.767 0.000 0.898 227 A N 2.086 124.807 122.820 -0.165 0.000 2.019 227 A HA -0.176 4.137 4.320 -0.011 0.000 0.219 227 A C 1.373 178.963 177.584 0.010 0.000 1.164 227 A CA 1.981 53.978 52.037 -0.066 0.000 0.644 227 A CB -0.994 17.975 19.000 -0.051 0.000 0.805 227 A HN 0.678 nan 8.150 nan 0.000 0.449 228 D N -2.686 117.749 120.400 0.058 0.000 2.363 228 D HA 0.027 4.660 4.640 -0.011 0.000 0.214 228 D C -0.440 176.058 176.300 0.331 0.000 1.093 228 D CA -0.495 53.598 54.000 0.154 0.000 0.837 228 D CB -0.395 40.482 40.800 0.128 0.000 0.948 228 D HN 0.360 nan 8.370 nan 0.000 0.507 229 W N 2.071 123.390 121.300 0.033 0.000 2.335 229 W HA 0.642 5.295 4.660 -0.011 0.000 0.306 229 W C 0.463 177.038 176.519 0.093 0.000 1.216 229 W CA -1.901 55.487 57.345 0.072 0.000 1.237 229 W CB 0.316 29.819 29.460 0.072 0.000 1.243 229 W HN -0.035 nan 8.180 nan 0.000 0.493 230 A N 3.231 126.233 122.820 0.304 0.000 2.540 230 A HA 0.469 4.783 4.320 -0.011 0.000 0.239 230 A C -0.468 177.381 177.584 0.443 0.000 1.061 230 A CA -0.000 52.179 52.037 0.238 0.000 0.758 230 A CB 0.182 19.177 19.000 -0.008 0.000 0.991 230 A HN 0.457 nan 8.150 nan 0.000 0.502 231 V N 1.706 121.809 119.914 0.315 0.000 2.808 231 V HA 0.702 4.815 4.120 -0.011 0.000 0.308 231 V C 0.471 176.705 176.094 0.233 0.000 1.099 231 V CA -0.022 62.459 62.300 0.301 0.000 0.920 231 V CB 2.273 34.195 31.823 0.165 0.000 1.014 231 V HN 1.315 nan 8.190 nan 0.000 0.425 232 G N 2.709 111.658 108.800 0.248 0.000 2.530 232 G HA2 0.763 4.717 3.960 -0.011 0.000 0.316 232 G HA3 0.763 4.717 3.960 -0.011 0.000 0.316 232 G C -1.504 173.408 174.900 0.020 0.000 1.298 232 G CA -0.299 44.869 45.100 0.113 0.000 0.948 232 G HN 0.762 nan 8.290 nan 0.000 0.486 233 D N 0.290 120.657 120.400 -0.055 0.000 2.583 233 D HA 0.607 5.240 4.640 -0.011 0.000 0.248 233 D C -1.294 174.852 176.300 -0.257 0.000 1.209 233 D CA -0.882 53.039 54.000 -0.132 0.000 0.848 233 D CB 2.777 43.502 40.800 -0.125 0.000 1.431 233 D HN 0.316 nan 8.370 nan 0.000 0.436 234 K N 0.330 120.425 120.400 -0.508 0.000 2.507 234 K HA 0.441 4.755 4.320 -0.011 0.000 0.251 234 K C -0.871 175.334 176.600 -0.659 0.000 0.943 234 K CA -0.353 55.572 56.287 -0.604 0.000 0.794 234 K CB 1.674 33.728 32.500 -0.743 0.000 1.188 234 K HN 0.611 nan 8.250 nan 0.000 0.428 235 T N -0.227 114.085 114.554 -0.404 0.000 2.936 235 T HA 0.860 5.203 4.350 -0.011 0.000 0.282 235 T C 0.188 174.729 174.700 -0.264 0.000 1.003 235 T CA -0.767 61.138 62.100 -0.325 0.000 1.005 235 T CB 1.632 70.364 68.868 -0.228 0.000 1.097 235 T HN 0.587 nan 8.240 nan 0.000 0.532 236 G N -0.256 108.408 108.800 -0.227 0.000 2.731 236 G HA2 0.569 4.522 3.960 -0.011 0.000 0.298 236 G HA3 0.569 4.522 3.960 -0.011 0.000 0.298 236 G C -1.130 173.670 174.900 -0.167 0.000 1.424 236 G CA -0.876 44.142 45.100 -0.137 0.000 1.029 236 G HN 0.837 nan 8.290 nan 0.000 0.518 237 T N 1.498 115.954 114.554 -0.163 0.000 3.223 237 T HA 0.137 4.481 4.350 -0.011 0.000 0.334 237 T C 0.789 175.374 174.700 -0.191 0.000 0.940 237 T CA -0.390 61.550 62.100 -0.266 0.000 1.272 237 T CB 0.466 69.079 68.868 -0.424 0.000 0.982 237 T HN 0.565 nan 8.240 nan 0.000 0.512 238 c N 1.129 119.682 118.600 -0.077 0.000 2.419 238 c HA 0.214 4.777 4.570 -0.011 0.000 0.281 238 c C 2.437 176.510 174.090 -0.027 0.000 1.336 238 c CA 1.421 57.747 56.329 -0.004 0.000 1.770 238 c CB -1.172 41.390 42.510 0.087 0.000 1.929 238 c HN 1.223 nan 8.230 nan 0.000 0.509 239 G N -0.531 108.231 108.800 -0.062 0.000 2.176 239 G HA2 -0.173 3.781 3.960 -0.011 0.000 0.253 239 G HA3 -0.173 3.781 3.960 -0.011 0.000 0.253 239 G C 0.100 175.016 174.900 0.027 0.000 0.979 239 G CA 0.632 45.710 45.100 -0.037 0.000 0.641 239 G HN 1.237 nan 8.290 nan 0.000 0.530 240 V N -5.298 114.655 119.914 0.064 0.000 3.159 240 V HA 0.779 4.892 4.120 -0.011 0.000 0.308 240 V C 0.716 176.895 176.094 0.143 0.000 1.190 240 V CA -0.880 61.442 62.300 0.037 0.000 1.037 240 V CB 1.319 33.178 31.823 0.060 0.000 1.060 240 V HN 1.138 nan 8.190 nan 0.000 0.437 241 Y N 1.125 121.468 120.300 0.071 0.000 3.491 241 Y HA -0.129 4.415 4.550 -0.010 0.000 0.215 241 Y C 1.724 177.699 175.900 0.125 0.000 1.219 241 Y CA 1.610 59.756 58.100 0.076 0.000 1.485 241 Y CB -1.327 37.177 38.460 0.073 0.000 1.450 241 Y HN 1.987 nan 8.280 nan 0.000 0.603 242 G N 0.258 109.186 108.800 0.214 0.000 2.361 242 G HA2 -0.318 3.636 3.960 -0.011 0.000 0.294 242 G HA3 -0.318 3.636 3.960 -0.011 0.000 0.294 242 G C 0.082 175.248 174.900 0.444 0.000 1.004 242 G CA 0.797 46.090 45.100 0.322 0.000 0.870 242 G HN 0.517 nan 8.290 nan 0.000 0.510 243 T N 0.491 115.237 114.554 0.320 0.000 2.753 243 T HA 0.734 5.078 4.350 -0.011 0.000 0.297 243 T C 0.352 175.142 174.700 0.150 0.000 0.981 243 T CA 0.559 62.826 62.100 0.278 0.000 0.956 243 T CB 1.471 70.498 68.868 0.266 0.000 0.936 243 T HN 1.488 nan 8.240 nan 0.000 0.463 244 A N 4.330 127.214 122.820 0.106 0.000 2.599 244 A HA 0.904 5.218 4.320 -0.011 0.000 0.290 244 A C -1.160 176.329 177.584 -0.158 0.000 1.101 244 A CA -1.170 50.836 52.037 -0.052 0.000 0.674 244 A CB 1.628 20.583 19.000 -0.074 0.000 1.277 244 A HN 0.861 nan 8.150 nan 0.000 0.419 245 N N -0.203 118.324 118.700 -0.289 0.000 3.227 245 N HA 0.663 5.397 4.740 -0.011 0.000 0.241 245 N C -1.877 173.365 175.510 -0.445 0.000 1.480 245 N CA -0.481 52.240 53.050 -0.550 0.000 0.886 245 N CB 1.467 39.192 38.487 -1.270 0.000 1.406 245 N HN 0.583 nan 8.380 nan 0.000 0.514 246 D N -1.868 118.257 120.400 -0.458 0.000 2.769 246 D HA 0.413 5.047 4.640 -0.011 0.000 0.219 246 D C -1.906 174.311 176.300 -0.139 0.000 1.245 246 D CA -0.383 53.429 54.000 -0.314 0.000 0.801 246 D CB 1.225 41.905 40.800 -0.200 0.000 1.598 246 D HN 0.580 nan 8.370 nan 0.000 0.485 247 Y N 0.324 120.587 120.300 -0.062 0.000 2.545 247 Y HA 0.953 5.497 4.550 -0.010 0.000 0.348 247 Y C -1.060 174.827 175.900 -0.021 0.000 1.002 247 Y CA -1.204 56.910 58.100 0.024 0.000 1.039 247 Y CB 1.683 40.228 38.460 0.141 0.000 1.271 247 Y HN 0.502 nan 8.280 nan 0.000 0.467 248 A N 1.361 124.324 122.820 0.238 0.000 2.612 248 A HA 0.709 5.022 4.320 -0.011 0.000 0.293 248 A C -2.110 175.487 177.584 0.021 0.000 1.075 248 A CA -0.857 51.239 52.037 0.097 0.000 0.680 248 A CB 1.458 20.479 19.000 0.034 0.000 1.279 248 A HN 0.736 nan 8.150 nan 0.000 0.411 249 V N 0.986 120.857 119.914 -0.072 0.000 2.435 249 V HA 0.601 4.714 4.120 -0.011 0.000 0.290 249 V C -0.434 175.457 176.094 -0.339 0.000 1.030 249 V CA -0.514 61.590 62.300 -0.326 0.000 0.881 249 V CB 1.371 32.868 31.823 -0.542 0.000 0.983 249 V HN 0.701 nan 8.190 nan 0.000 0.445 250 V N 3.669 123.358 119.914 -0.376 0.000 2.540 250 V HA 0.446 4.560 4.120 -0.011 0.000 0.302 250 V C -0.843 175.102 176.094 -0.249 0.000 1.035 250 V CA -0.618 61.622 62.300 -0.099 0.000 0.873 250 V CB 2.305 34.163 31.823 0.058 0.000 0.992 250 V HN 0.868 nan 8.190 nan 0.000 0.428 251 W N 5.677 126.956 121.300 -0.035 0.000 2.347 251 W HA 0.364 5.018 4.660 -0.010 0.000 0.321 251 W C -2.468 173.812 176.519 -0.398 0.000 0.971 251 W CA -1.715 55.537 57.345 -0.155 0.000 1.508 251 W CB 1.611 31.013 29.460 -0.097 0.000 1.299 251 W HN 0.422 nan 8.180 nan 0.000 0.399 255 G N 2.546 111.280 108.800 -0.110 0.000 2.155 255 G HA2 -0.262 3.691 3.960 -0.011 0.000 0.257 255 G HA3 -0.262 3.691 3.960 -0.011 0.000 0.257 255 G C 0.023 174.875 174.900 -0.079 0.000 0.983 255 G CA 0.491 45.549 45.100 -0.070 0.000 0.676 255 G HN 0.788 nan 8.290 nan 0.000 0.528 256 R N -0.351 120.079 120.500 -0.116 0.000 2.854 256 R HA 0.732 5.065 4.340 -0.011 0.000 0.271 256 R C 0.467 176.722 176.300 -0.074 0.000 0.996 256 R CA -0.361 55.672 56.100 -0.112 0.000 0.961 256 R CB 1.503 31.692 30.300 -0.185 0.000 1.182 256 R HN 0.523 nan 8.270 nan 0.000 0.479 257 A N 3.191 125.973 122.820 -0.064 0.000 2.520 257 A HA 0.238 4.551 4.320 -0.011 0.000 0.235 257 A C -1.941 175.560 177.584 -0.138 0.000 1.065 257 A CA -0.817 51.186 52.037 -0.057 0.000 0.764 257 A CB -0.444 18.525 19.000 -0.052 0.000 1.002 257 A HN 0.395 nan 8.150 nan 0.000 0.502 258 P HA 0.285 nan 4.420 nan 0.000 0.272 258 P C -0.738 176.360 177.300 -0.337 0.000 1.230 258 P CA 0.199 63.011 63.100 -0.480 0.000 0.788 258 P CB 0.514 31.618 31.700 -0.993 0.000 0.949 259 I N 0.915 121.285 120.570 -0.333 0.000 2.412 259 I HA 0.298 4.461 4.170 -0.011 0.000 0.296 259 I C -0.050 175.939 176.117 -0.214 0.000 0.987 259 I CA -1.041 60.136 61.300 -0.206 0.000 1.180 259 I CB 1.866 39.792 38.000 -0.123 0.000 1.340 259 I HN -0.009 nan 8.210 nan 0.000 0.455 260 V N 6.946 126.780 119.914 -0.133 0.000 2.417 260 V HA 0.603 4.716 4.120 -0.011 0.000 0.291 260 V C -0.219 175.874 176.094 -0.000 0.000 1.024 260 V CA -0.590 61.665 62.300 -0.074 0.000 0.861 260 V CB 1.536 33.336 31.823 -0.040 0.000 0.985 260 V HN 0.599 nan 8.190 nan 0.000 0.436 261 L N 2.485 123.737 121.223 0.049 0.000 2.469 261 L HA 1.119 5.452 4.340 -0.011 0.000 0.256 261 L C -0.773 176.203 176.870 0.178 0.000 1.006 261 L CA -0.845 54.052 54.840 0.096 0.000 0.832 261 L CB 2.359 44.451 42.059 0.056 0.000 1.421 261 L HN 0.640 nan 8.230 nan 0.000 0.410 262 A N 1.556 124.505 122.820 0.216 0.000 2.393 262 A HA 0.852 5.165 4.320 -0.011 0.000 0.306 262 A C -1.261 176.463 177.584 0.234 0.000 1.050 262 A CA -0.603 51.624 52.037 0.317 0.000 0.724 262 A CB 2.100 21.355 19.000 0.424 0.000 1.248 262 A HN 0.582 nan 8.150 nan 0.000 0.424 263 V N 2.792 122.800 119.914 0.157 0.000 2.482 263 V HA 0.479 4.592 4.120 -0.011 0.000 0.295 263 V C -1.501 174.510 176.094 -0.139 0.000 1.026 263 V CA -0.348 61.965 62.300 0.023 0.000 0.856 263 V CB 1.049 32.852 31.823 -0.033 0.000 1.001 263 V HN 0.803 nan 8.190 nan 0.000 0.424 264 Y N 2.264 122.366 120.300 -0.329 0.000 2.446 264 Y HA 0.740 5.285 4.550 -0.009 0.000 0.345 264 Y C 0.566 176.161 175.900 -0.508 0.000 0.984 264 Y CA -0.613 57.208 58.100 -0.465 0.000 1.058 264 Y CB 2.552 40.555 38.460 -0.761 0.000 1.220 264 Y HN 0.719 nan 8.280 nan 0.000 0.455 265 T N 1.041 115.566 114.554 -0.048 0.000 2.916 265 T HA 0.944 5.287 4.350 -0.011 0.000 0.292 265 T C -0.801 174.206 174.700 0.512 0.000 1.055 265 T CA -1.012 61.205 62.100 0.195 0.000 1.009 265 T CB 2.554 71.405 68.868 -0.029 0.000 1.118 265 T HN 0.867 nan 8.240 nan 0.000 0.497 266 R N 0.255 121.126 120.500 0.619 0.000 2.747 266 R HA 0.875 5.208 4.340 -0.011 0.000 0.272 266 R C -1.834 174.728 176.300 0.436 0.000 1.032 266 R CA -1.332 55.059 56.100 0.485 0.000 0.896 266 R CB 1.175 31.684 30.300 0.349 0.000 1.253 266 R HN 1.086 nan 8.270 nan 0.000 0.461 267 A N 0.290 123.287 122.820 0.295 0.000 2.612 267 A HA 0.628 4.941 4.320 -0.011 0.000 0.293 267 A C -2.590 175.114 177.584 0.200 0.000 1.075 267 A CA -1.391 50.748 52.037 0.169 0.000 0.680 267 A CB 1.847 20.849 19.000 0.003 0.000 1.279 267 A HN 0.591 nan 8.150 nan 0.000 0.411 268 P HA 0.056 nan 4.420 nan 0.000 0.227 268 P C -0.183 177.285 177.300 0.280 0.000 1.161 268 P CA 0.796 63.995 63.100 0.165 0.000 0.788 268 P CB 0.133 31.882 31.700 0.082 0.000 0.822 269 N N -0.065 118.741 118.700 0.176 0.000 2.361 269 N HA 0.100 4.834 4.740 -0.011 0.000 0.302 269 N C 0.840 176.145 175.510 -0.341 0.000 1.074 269 N CA -0.546 52.524 53.050 0.033 0.000 0.850 269 N CB 2.155 40.624 38.487 -0.030 0.000 1.228 269 N HN -0.112 nan 8.380 nan 0.000 0.491 270 K N 0.781 120.742 120.400 -0.731 0.000 2.103 270 K HA -0.137 4.176 4.320 -0.011 0.000 0.207 270 K C 0.040 176.316 176.600 -0.540 0.000 1.048 270 K CA 1.503 57.041 56.287 -1.248 0.000 0.930 270 K CB 0.184 32.226 32.500 -0.763 0.000 0.716 270 K HN 0.422 nan 8.250 nan 0.000 0.444 271 D N 1.153 121.381 120.400 -0.287 0.000 2.349 271 D HA -0.025 4.609 4.640 -0.011 0.000 0.224 271 D C -0.430 175.804 176.300 -0.110 0.000 1.029 271 D CA 0.364 54.272 54.000 -0.153 0.000 0.879 271 D CB -0.083 40.658 40.800 -0.099 0.000 0.906 271 D HN 0.191 nan 8.370 nan 0.000 0.528 272 D N 1.776 122.102 120.400 -0.124 0.000 2.450 272 D HA 0.020 4.654 4.640 -0.011 0.000 0.247 272 D C 0.549 176.829 176.300 -0.033 0.000 1.162 272 D CA 0.489 54.434 54.000 -0.092 0.000 0.879 272 D CB 0.875 41.613 40.800 -0.102 0.000 1.163 272 D HN -0.003 nan 8.370 nan 0.000 0.472 273 K N 1.772 122.156 120.400 -0.026 0.000 2.218 273 K HA 0.149 4.463 4.320 -0.011 0.000 0.276 273 K C 0.479 177.176 176.600 0.161 0.000 1.022 273 K CA -0.579 55.736 56.287 0.047 0.000 0.946 273 K CB 0.676 33.170 32.500 -0.009 0.000 1.000 273 K HN 0.559 nan 8.250 nan 0.000 0.468 274 H N -1.139 118.022 119.070 0.152 0.000 2.660 274 H HA 0.257 4.806 4.556 -0.011 0.000 0.374 274 H C -0.523 174.949 175.328 0.239 0.000 1.291 274 H CA -0.685 55.517 56.048 0.258 0.000 1.437 274 H CB 1.070 30.912 29.762 0.133 0.000 1.509 274 H HN 0.338 nan 8.280 nan 0.000 0.614 275 S N 0.240 115.998 115.700 0.096 0.000 2.672 275 S HA 0.143 4.607 4.470 -0.011 0.000 0.291 275 S C 0.375 174.942 174.600 -0.055 0.000 1.145 275 S CA -0.782 57.374 58.200 -0.074 0.000 1.013 275 S CB 1.216 64.454 63.200 0.064 0.000 1.017 275 S HN 0.851 nan 8.310 nan 0.000 0.487 276 E N 3.174 123.336 120.200 -0.063 0.000 2.107 276 E HA -0.060 4.283 4.350 -0.011 0.000 0.191 276 E C 2.160 178.742 176.600 -0.029 0.000 0.982 276 E CA 1.066 57.469 56.400 0.004 0.000 0.809 276 E CB -0.134 29.588 29.700 0.037 0.000 0.756 276 E HN 0.773 nan 8.360 nan 0.000 0.459 277 A N 1.349 124.142 122.820 -0.045 0.000 1.940 277 A HA -0.152 4.162 4.320 -0.011 0.000 0.219 277 A C 2.432 179.983 177.584 -0.055 0.000 1.176 277 A CA 1.244 53.259 52.037 -0.038 0.000 0.631 277 A CB -0.720 18.261 19.000 -0.033 0.000 0.814 277 A HN 0.201 nan 8.150 nan 0.000 0.446 278 V N -0.103 119.754 119.914 -0.094 0.000 2.548 278 V HA -0.168 3.946 4.120 -0.011 0.000 0.249 278 V C 2.224 178.237 176.094 -0.136 0.000 1.055 278 V CA 1.894 64.107 62.300 -0.145 0.000 1.065 278 V CB -0.368 31.253 31.823 -0.338 0.000 0.681 278 V HN 0.586 nan 8.190 nan 0.000 0.462 279 I N 0.343 120.833 120.570 -0.133 0.000 2.202 279 I HA -0.157 4.006 4.170 -0.011 0.000 0.242 279 I C 2.708 178.795 176.117 -0.050 0.000 1.091 279 I CA 1.428 62.669 61.300 -0.099 0.000 1.368 279 I CB -0.668 37.270 38.000 -0.103 0.000 1.058 279 I HN 0.351 nan 8.210 nan 0.000 0.410 280 A N 0.828 123.623 122.820 -0.041 0.000 1.908 280 A HA -0.192 4.122 4.320 -0.011 0.000 0.218 280 A C 2.534 180.101 177.584 -0.027 0.000 1.181 280 A CA 1.983 54.002 52.037 -0.029 0.000 0.627 280 A CB -0.839 18.148 19.000 -0.022 0.000 0.818 280 A HN 0.439 nan 8.150 nan 0.000 0.445 281 A N -0.245 122.554 122.820 -0.034 0.000 1.898 281 A HA 0.190 4.504 4.320 -0.011 0.000 0.216 281 A C 2.508 180.079 177.584 -0.022 0.000 1.181 281 A CA 2.028 54.041 52.037 -0.040 0.000 0.620 281 A CB -0.999 17.973 19.000 -0.047 0.000 0.819 281 A HN 1.054 nan 8.150 nan 0.000 0.442 282 A N -0.109 122.724 122.820 0.022 0.000 1.902 282 A HA 0.173 4.486 4.320 -0.011 0.000 0.217 282 A C 2.499 180.186 177.584 0.171 0.000 1.181 282 A CA 2.035 54.165 52.037 0.155 0.000 0.623 282 A CB -1.003 18.098 19.000 0.168 0.000 0.818 282 A HN 1.042 nan 8.150 nan 0.000 0.443 283 A N -0.239 122.628 122.820 0.077 0.000 1.902 283 A HA -0.184 4.130 4.320 -0.011 0.000 0.217 283 A C 2.254 179.871 177.584 0.056 0.000 1.181 283 A CA 1.559 53.636 52.037 0.067 0.000 0.623 283 A CB -0.501 18.516 19.000 0.029 0.000 0.818 283 A HN 0.537 nan 8.150 nan 0.000 0.443 284 R N -0.680 119.829 120.500 0.014 0.000 2.091 284 R HA -0.090 4.243 4.340 -0.011 0.000 0.238 284 R C 2.102 178.391 176.300 -0.018 0.000 1.136 284 R CA 1.555 57.647 56.100 -0.012 0.000 0.959 284 R CB -0.553 29.720 30.300 -0.045 0.000 0.856 284 R HN 0.534 nan 8.270 nan 0.000 0.437 285 L N -0.067 121.125 121.223 -0.052 0.000 2.046 285 L HA -0.168 4.166 4.340 -0.011 0.000 0.208 285 L C 2.693 179.573 176.870 0.016 0.000 1.077 285 L CA 1.233 55.983 54.840 -0.150 0.000 0.747 285 L CB -0.598 41.149 42.059 -0.520 0.000 0.896 285 L HN 0.261 nan 8.230 nan 0.000 0.432 286 A N 0.196 123.131 122.820 0.191 0.000 1.877 286 A HA -0.168 4.146 4.320 -0.011 0.000 0.216 286 A C 2.238 179.883 177.584 0.102 0.000 1.186 286 A CA 1.412 53.583 52.037 0.224 0.000 0.620 286 A CB -0.677 18.438 19.000 0.191 0.000 0.822 286 A HN 0.346 nan 8.150 nan 0.000 0.443 287 L N -0.914 120.358 121.223 0.082 0.000 2.056 287 L HA -0.206 4.127 4.340 -0.011 0.000 0.207 287 L C 2.602 179.510 176.870 0.064 0.000 1.078 287 L CA 1.692 56.580 54.840 0.080 0.000 0.749 287 L CB -0.698 41.431 42.059 0.116 0.000 0.901 287 L HN 0.462 nan 8.230 nan 0.000 0.433 288 E N 0.184 120.407 120.200 0.039 0.000 2.097 288 E HA -0.207 4.136 4.350 -0.011 0.000 0.196 288 E C 2.165 178.775 176.600 0.016 0.000 1.000 288 E CA 1.187 57.598 56.400 0.017 0.000 0.804 288 E CB -0.351 29.336 29.700 -0.021 0.000 0.740 288 E HN 0.556 nan 8.360 nan 0.000 0.454 289 G N 0.464 109.278 108.800 0.024 0.000 2.470 289 G HA2 -0.187 3.766 3.960 -0.011 0.000 0.220 289 G HA3 -0.187 3.766 3.960 -0.011 0.000 0.220 289 G C 1.318 176.232 174.900 0.024 0.000 1.121 289 G CA 0.345 45.465 45.100 0.033 0.000 0.766 289 G HN 0.127 nan 8.290 nan 0.000 0.553 290 L N 0.035 121.270 121.223 0.020 0.000 2.607 290 L HA 0.295 4.629 4.340 -0.011 0.000 0.228 290 L C 1.795 178.669 176.870 0.007 0.000 1.123 290 L CA 0.298 55.140 54.840 0.003 0.000 0.890 290 L CB 0.137 42.190 42.059 -0.010 0.000 1.103 290 L HN 0.291 nan 8.230 nan 0.000 0.468 291 G N 0.890 109.701 108.800 0.019 0.000 2.182 291 G HA2 -0.230 3.723 3.960 -0.011 0.000 0.248 291 G HA3 -0.230 3.723 3.960 -0.011 0.000 0.248 291 G C 0.095 175.020 174.900 0.042 0.000 1.042 291 G CA 0.208 45.322 45.100 0.023 0.000 0.775 291 G HN 0.169 nan 8.290 nan 0.000 0.501 292 V N 1.385 121.341 119.914 0.070 0.000 2.405 292 V HA 0.291 4.404 4.120 -0.011 0.000 0.253 292 V C 0.623 176.863 176.094 0.243 0.000 0.963 292 V CA -0.780 61.602 62.300 0.137 0.000 1.003 292 V CB 0.061 31.938 31.823 0.090 0.000 1.251 292 V HN 0.643 nan 8.190 nan 0.000 0.520 293 N N 0.839 119.647 118.700 0.181 0.000 2.463 293 N HA 0.285 5.018 4.740 -0.011 0.000 0.270 293 N C 1.007 176.591 175.510 0.125 0.000 1.205 293 N CA -0.035 53.089 53.050 0.123 0.000 0.974 293 N CB 2.381 40.895 38.487 0.045 0.000 1.197 293 N HN 0.323 nan 8.380 nan 0.000 0.504 294 G N -0.384 108.365 108.800 -0.086 0.000 3.141 294 G HA2 -0.076 3.877 3.960 -0.011 0.000 0.218 294 G HA3 -0.076 3.877 3.960 -0.011 0.000 0.218 294 G C 0.412 175.233 174.900 -0.132 0.000 1.170 294 G CA -0.159 44.775 45.100 -0.278 0.000 0.769 294 G HN 0.490 nan 8.290 nan 0.000 0.546 295 Q N 1.041 120.815 119.800 -0.043 0.000 2.315 295 Q HA 0.092 4.426 4.340 -0.011 0.000 0.289 295 Q C 0.668 176.666 176.000 -0.003 0.000 1.044 295 Q CA 0.369 56.156 55.803 -0.027 0.000 0.920 295 Q CB 0.754 29.487 28.738 -0.009 0.000 1.214 295 Q HN 0.494 nan 8.270 nan 0.000 0.392 296 Q N 0.000 119.792 119.800 -0.013 0.000 2.315 296 Q HA 0.000 4.333 4.340 -0.011 0.000 0.214 296 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 296 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 296 Q HN 0.000 nan 8.270 nan 0.000 0.481