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 3nif_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScTASGFNIK DTYVHWVKQR PEQGLEWIGR DATA SEQUENCE IDPANGYTKY DPKFQGKATI TADTSSNTAY LQLSSLTSED TAVYYcVRPL DATA SEQUENCE YDYYAMDYWG QGTSVTVSSA KTTAPSVYPL APVCXXTTGS SVTLGcLVKG DATA SEQUENCE YFPEPVTLTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVT SSTWPSQSIT DATA SEQUENCE cNVAHPASST KVDKKIEPRG P 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.564 176.600 -0.061 0.000 1.382 1 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 1 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 2 V N 4.081 123.871 119.914 -0.205 0.000 2.585 2 V HA 0.201 4.321 4.120 0.000 0.000 0.296 2 V C 0.111 176.050 176.094 -0.259 0.000 1.035 2 V CA 0.597 62.687 62.300 -0.350 0.000 1.084 2 V CB 1.074 32.259 31.823 -1.064 0.000 0.953 2 V HN 0.644 nan 8.190 nan 0.000 0.483 3 Q N 3.850 123.647 119.800 -0.005 0.000 2.281 3 Q HA 0.460 4.800 4.340 0.000 0.000 0.263 3 Q C -2.125 173.938 176.000 0.106 0.000 0.989 3 Q CA -0.841 54.972 55.803 0.017 0.000 0.852 3 Q CB 1.914 30.660 28.738 0.014 0.000 1.337 3 Q HN 0.584 nan 8.270 nan 0.000 0.418 4 L N 3.622 124.890 121.223 0.075 0.000 2.265 4 L HA 0.393 4.733 4.340 0.000 0.000 0.289 4 L C -0.487 176.399 176.870 0.026 0.000 1.033 4 L CA 0.228 55.102 54.840 0.057 0.000 0.814 4 L CB 1.494 43.572 42.059 0.033 0.000 1.203 4 L HN 0.543 nan 8.230 nan 0.000 0.423 5 Q N 3.840 123.637 119.800 -0.004 0.000 2.400 5 Q HA 0.425 4.765 4.340 0.000 0.000 0.255 5 Q C -0.769 175.232 176.000 0.002 0.000 1.008 5 Q CA -0.396 55.408 55.803 0.002 0.000 0.841 5 Q CB 1.789 30.520 28.738 -0.011 0.000 1.220 5 Q HN 0.545 nan 8.270 nan 0.000 0.474 6 Q N 0.789 120.607 119.800 0.030 0.000 2.221 6 Q HA 0.371 4.711 4.340 0.000 0.000 0.242 6 Q C -0.024 176.010 176.000 0.057 0.000 0.940 6 Q CA -0.573 55.266 55.803 0.060 0.000 0.896 6 Q CB 1.365 30.158 28.738 0.091 0.000 1.226 6 Q HN 0.630 nan 8.270 nan 0.000 0.463 7 S N -0.128 115.617 115.700 0.075 0.000 2.596 7 S HA 0.364 4.834 4.470 0.000 0.000 0.260 7 S C 0.497 175.127 174.600 0.050 0.000 1.336 7 S CA -0.617 57.618 58.200 0.057 0.000 0.993 7 S CB 0.469 63.707 63.200 0.064 0.000 0.923 7 S HN 0.712 nan 8.310 nan 0.000 0.567 8 G N -0.425 108.396 108.800 0.035 0.000 2.616 8 G HA2 0.503 4.463 3.960 0.000 0.000 0.268 8 G HA3 0.503 4.463 3.960 0.000 0.000 0.268 8 G C 0.109 175.026 174.900 0.029 0.000 1.213 8 G CA -0.590 44.526 45.100 0.027 0.000 0.926 8 G HN 1.211 nan 8.290 nan 0.000 0.523 9 A N 0.169 123.003 122.820 0.023 0.000 2.566 9 A HA 0.338 4.658 4.320 0.000 0.000 0.245 9 A C 0.553 178.153 177.584 0.027 0.000 1.056 9 A CA 0.310 52.364 52.037 0.027 0.000 0.757 9 A CB 0.021 19.029 19.000 0.014 0.000 0.979 9 A HN 0.541 nan 8.150 nan 0.000 0.508 10 E N 0.749 120.972 120.200 0.039 0.000 2.248 10 E HA 0.522 4.872 4.350 0.000 0.000 0.272 10 E C -1.312 175.319 176.600 0.052 0.000 1.008 10 E CA -0.648 55.773 56.400 0.035 0.000 0.856 10 E CB 1.959 31.672 29.700 0.022 0.000 1.120 10 E HN 0.478 nan 8.360 nan 0.000 0.397 11 L N 2.825 124.081 121.223 0.055 0.000 2.534 11 L HA 0.196 4.536 4.340 0.000 0.000 0.259 11 L C -1.017 175.914 176.870 0.101 0.000 1.108 11 L CA -0.496 54.397 54.840 0.088 0.000 0.905 11 L CB 1.162 43.260 42.059 0.064 0.000 1.138 11 L HN 0.326 nan 8.230 nan 0.000 0.475 12 V N 0.028 120.003 119.914 0.101 0.000 3.126 12 V HA 0.694 4.814 4.120 0.000 0.000 0.314 12 V C -0.233 175.907 176.094 0.077 0.000 1.138 12 V CA -1.050 61.293 62.300 0.073 0.000 1.034 12 V CB 1.981 33.827 31.823 0.038 0.000 1.075 12 V HN 0.453 nan 8.190 nan 0.000 0.442 13 K N 0.896 121.324 120.400 0.047 0.000 2.090 13 K HA 0.542 4.862 4.320 0.000 0.000 0.249 13 K C -2.734 173.876 176.600 0.018 0.000 0.995 13 K CA -1.772 54.533 56.287 0.030 0.000 0.914 13 K CB 1.086 33.595 32.500 0.015 0.000 1.057 13 K HN 0.493 nan 8.250 nan 0.000 0.462 14 P HA 0.033 nan 4.420 nan 0.000 0.271 14 P C 0.483 177.782 177.300 -0.002 0.000 1.226 14 P CA 0.520 63.622 63.100 0.004 0.000 0.765 14 P CB 0.629 32.326 31.700 -0.005 0.000 0.835 15 G N 1.818 110.616 108.800 -0.002 0.000 2.232 15 G HA2 -0.150 3.810 3.960 0.000 0.000 0.226 15 G HA3 -0.150 3.810 3.960 0.000 0.000 0.226 15 G C 0.467 175.361 174.900 -0.011 0.000 0.996 15 G CA 0.034 45.129 45.100 -0.008 0.000 0.626 15 G HN 0.833 nan 8.290 nan 0.000 0.509 16 A N -0.009 122.807 122.820 -0.008 0.000 2.280 16 A HA 0.828 5.148 4.320 0.000 0.000 0.268 16 A C 0.682 178.252 177.584 -0.022 0.000 1.111 16 A CA 1.039 53.068 52.037 -0.013 0.000 0.814 16 A CB 0.713 19.710 19.000 -0.005 0.000 1.093 16 A HN 1.034 nan 8.150 nan 0.000 0.498 17 S N -1.918 113.763 115.700 -0.033 0.000 2.648 17 S HA 0.696 5.166 4.470 0.000 0.000 0.305 17 S C -1.008 173.557 174.600 -0.058 0.000 1.094 17 S CA -0.461 57.709 58.200 -0.051 0.000 0.983 17 S CB 1.673 64.838 63.200 -0.058 0.000 1.101 17 S HN 1.177 nan 8.310 nan 0.000 0.514 18 V N 1.711 121.573 119.914 -0.086 0.000 3.048 18 V HA 0.623 4.743 4.120 0.000 0.000 0.303 18 V C -1.679 174.333 176.094 -0.136 0.000 1.214 18 V CA -0.667 61.576 62.300 -0.095 0.000 0.984 18 V CB 2.183 33.952 31.823 -0.092 0.000 1.054 18 V HN 0.825 nan 8.190 nan 0.000 0.430 19 K N 6.196 126.530 120.400 -0.112 0.000 2.559 19 K HA 0.615 4.935 4.320 0.000 0.000 0.249 19 K C -1.308 175.257 176.600 -0.058 0.000 0.958 19 K CA -0.583 55.637 56.287 -0.113 0.000 0.901 19 K CB 1.086 33.526 32.500 -0.100 0.000 1.124 19 K HN 0.693 nan 8.250 nan 0.000 0.437 20 L N 2.696 123.833 121.223 -0.144 0.000 2.375 20 L HA 0.426 4.766 4.340 0.000 0.000 0.271 20 L C 0.290 177.195 176.870 0.057 0.000 1.107 20 L CA -0.723 54.068 54.840 -0.081 0.000 0.806 20 L CB 1.471 43.399 42.059 -0.218 0.000 1.146 20 L HN 0.656 nan 8.230 nan 0.000 0.447 21 S N 0.475 116.260 115.700 0.141 0.000 2.568 21 S HA 0.599 5.069 4.470 0.000 0.000 0.302 21 S C -0.781 173.895 174.600 0.128 0.000 1.082 21 S CA -0.838 57.391 58.200 0.048 0.000 1.009 21 S CB 1.955 65.155 63.200 -0.000 0.000 1.069 21 S HN 0.735 nan 8.310 nan 0.000 0.500 22 c N 2.904 121.507 118.600 0.005 0.000 2.442 22 c HA 0.724 5.294 4.570 0.000 0.000 0.335 22 c C -0.449 173.553 174.090 -0.148 0.000 1.134 22 c CA -0.031 56.274 56.329 -0.039 0.000 1.344 22 c CB -0.221 42.206 42.510 -0.137 0.000 1.956 22 c HN 0.962 nan 8.230 nan 0.000 0.438 23 T N 5.079 119.557 114.554 -0.127 0.000 2.771 23 T HA 0.652 5.002 4.350 0.000 0.000 0.281 23 T C 0.229 174.819 174.700 -0.183 0.000 0.982 23 T CA -0.129 61.874 62.100 -0.162 0.000 0.978 23 T CB 1.474 70.269 68.868 -0.123 0.000 0.930 23 T HN 1.060 nan 8.240 nan 0.000 0.447 24 A N 2.760 125.391 122.820 -0.316 0.000 2.366 24 A HA 0.611 4.931 4.320 0.000 0.000 0.272 24 A C 0.491 177.797 177.584 -0.462 0.000 1.135 24 A CA -0.471 51.215 52.037 -0.585 0.000 0.804 24 A CB 0.313 18.559 19.000 -1.255 0.000 1.064 24 A HN 0.688 nan 8.150 nan 0.000 0.499 25 S N 1.754 117.291 115.700 -0.272 0.000 2.502 25 S HA 0.587 5.057 4.470 0.000 0.000 0.304 25 S C 0.806 175.401 174.600 -0.008 0.000 1.097 25 S CA 0.546 58.667 58.200 -0.133 0.000 1.045 25 S CB 0.767 63.936 63.200 -0.051 0.000 1.019 25 S HN 2.488 nan 8.310 nan 0.000 0.481 26 G N 2.998 111.787 108.800 -0.018 0.000 2.159 26 G HA2 -0.167 3.793 3.960 0.000 0.000 0.256 26 G HA3 -0.167 3.793 3.960 0.000 0.000 0.256 26 G C -0.153 174.865 174.900 0.196 0.000 0.977 26 G CA 0.698 45.843 45.100 0.076 0.000 0.652 26 G HN 1.741 nan 8.290 nan 0.000 0.531 27 F N -2.133 117.764 119.950 -0.088 0.000 2.773 27 F HA 0.723 5.250 4.527 -0.000 0.000 0.314 27 F C -1.054 174.701 175.800 -0.075 0.000 1.160 27 F CA -1.977 55.974 58.000 -0.083 0.000 0.920 27 F CB 0.490 39.426 39.000 -0.106 0.000 1.323 27 F HN 0.007 nan 8.300 nan 0.000 0.457 28 N N 1.636 120.331 118.700 -0.009 0.000 2.444 28 N HA 0.248 4.988 4.740 0.000 0.000 0.271 28 N C 0.521 175.991 175.510 -0.066 0.000 1.069 28 N CA -0.375 52.610 53.050 -0.107 0.000 0.965 28 N CB 1.324 39.799 38.487 -0.020 0.000 1.092 28 N HN 0.864 nan 8.380 nan 0.000 0.476 29 I N 4.175 124.619 120.570 -0.211 0.000 2.567 29 I HA -0.202 3.968 4.170 0.000 0.000 0.257 29 I C 2.054 178.169 176.117 -0.003 0.000 1.184 29 I CA 1.356 62.591 61.300 -0.108 0.000 1.451 29 I CB -0.015 37.885 38.000 -0.167 0.000 1.089 29 I HN 0.688 nan 8.210 nan 0.000 0.441 30 K N -0.851 119.535 120.400 -0.025 0.000 2.439 30 K HA -0.112 4.208 4.320 0.000 0.000 0.197 30 K C 1.284 177.858 176.600 -0.043 0.000 1.041 30 K CA 1.112 57.380 56.287 -0.032 0.000 0.970 30 K CB -0.363 32.115 32.500 -0.036 0.000 0.773 30 K HN 0.199 nan 8.250 nan 0.000 0.479 31 D N 1.882 122.283 120.400 0.002 0.000 2.123 31 D HA -0.107 4.533 4.640 0.000 0.000 0.196 31 D C 1.103 177.309 176.300 -0.157 0.000 0.992 31 D CA 1.841 55.821 54.000 -0.033 0.000 0.833 31 D CB -0.022 40.809 40.800 0.052 0.000 0.954 31 D HN 0.571 nan 8.370 nan 0.000 0.455 32 T N -3.556 110.912 114.554 -0.145 0.000 2.865 32 T HA 0.418 4.768 4.350 0.000 0.000 0.294 32 T C -0.187 174.400 174.700 -0.189 0.000 1.119 32 T CA -0.938 60.998 62.100 -0.273 0.000 1.007 32 T CB 0.863 69.612 68.868 -0.199 0.000 1.225 32 T HN -0.027 nan 8.240 nan 0.000 0.515 33 Y N 0.035 120.212 120.300 -0.205 0.000 2.683 33 Y HA 0.392 4.942 4.550 0.000 0.000 0.340 33 Y C 0.484 176.271 175.900 -0.190 0.000 1.245 33 Y CA -0.389 57.587 58.100 -0.207 0.000 1.485 33 Y CB 0.539 38.854 38.460 -0.242 0.000 1.328 33 Y HN 0.378 nan 8.280 nan 0.000 0.603 34 V N 3.692 123.566 119.914 -0.066 0.000 2.531 34 V HA 0.263 4.383 4.120 0.000 0.000 0.301 34 V C -0.356 175.570 176.094 -0.280 0.000 1.034 34 V CA -0.960 61.259 62.300 -0.135 0.000 0.865 34 V CB 1.319 33.075 31.823 -0.111 0.000 0.995 34 V HN 0.722 nan 8.190 nan 0.000 0.424 35 H N 2.112 121.067 119.070 -0.192 0.000 2.573 35 H HA 0.434 4.990 4.556 0.000 0.000 0.351 35 H C -1.449 173.654 175.328 -0.375 0.000 1.163 35 H CA -0.517 55.434 56.048 -0.161 0.000 1.205 35 H CB 2.138 31.904 29.762 0.007 0.000 1.605 35 H HN 0.587 nan 8.280 nan 0.000 0.525 36 W N 0.980 122.212 121.300 -0.114 0.000 2.666 36 W HA 0.478 5.138 4.660 0.000 0.000 0.334 36 W C -0.777 175.677 176.519 -0.108 0.000 1.051 36 W CA -0.499 56.787 57.345 -0.099 0.000 1.224 36 W CB 1.687 31.073 29.460 -0.124 0.000 1.405 36 W HN 0.148 nan 8.180 nan 0.000 0.513 37 V N 3.034 123.125 119.914 0.294 0.000 2.638 37 V HA 0.364 4.484 4.120 0.000 0.000 0.306 37 V C -0.543 175.765 176.094 0.358 0.000 1.052 37 V CA -1.560 60.910 62.300 0.283 0.000 0.885 37 V CB 1.822 33.828 31.823 0.305 0.000 0.999 37 V HN 0.417 nan 8.190 nan 0.000 0.424 38 K N 3.651 124.178 120.400 0.212 0.000 2.185 38 K HA 0.598 4.918 4.320 0.000 0.000 0.269 38 K C -0.666 175.998 176.600 0.107 0.000 0.987 38 K CA -0.473 55.823 56.287 0.016 0.000 0.865 38 K CB 1.405 33.917 32.500 0.019 0.000 1.090 38 K HN 0.775 nan 8.250 nan 0.000 0.450 39 Q N 4.263 124.097 119.800 0.057 0.000 2.330 39 Q HA 0.347 4.687 4.340 0.000 0.000 0.269 39 Q C -1.281 174.746 176.000 0.045 0.000 1.022 39 Q CA -0.788 55.093 55.803 0.130 0.000 0.796 39 Q CB 1.434 30.346 28.738 0.290 0.000 1.271 39 Q HN 0.576 nan 8.270 nan 0.000 0.450 40 R N 3.324 123.861 120.500 0.060 0.000 2.854 40 R HA 0.373 4.713 4.340 0.000 0.000 0.271 40 R C -1.897 174.439 176.300 0.061 0.000 0.996 40 R CA -2.029 54.103 56.100 0.053 0.000 0.961 40 R CB 1.266 31.598 30.300 0.054 0.000 1.182 40 R HN 0.488 nan 8.270 nan 0.000 0.479 41 P HA -0.175 nan 4.420 nan 0.000 0.216 41 P C 0.600 177.928 177.300 0.046 0.000 1.150 41 P CA 1.277 64.409 63.100 0.053 0.000 0.837 41 P CB 0.391 32.125 31.700 0.056 0.000 0.786 42 E N -0.899 119.329 120.200 0.047 0.000 2.065 42 E HA -0.104 4.246 4.350 0.000 0.000 0.191 42 E C 1.851 178.477 176.600 0.044 0.000 0.960 42 E CA 0.470 56.895 56.400 0.041 0.000 0.824 42 E CB -0.114 29.609 29.700 0.038 0.000 0.793 42 E HN -0.016 nan 8.360 nan 0.000 0.459 43 Q N 0.053 119.884 119.800 0.052 0.000 2.378 43 Q HA 0.164 4.504 4.340 0.000 0.000 0.205 43 Q C 0.813 176.854 176.000 0.069 0.000 0.954 43 Q CA 0.792 56.630 55.803 0.059 0.000 0.901 43 Q CB 0.569 29.349 28.738 0.069 0.000 0.981 43 Q HN 0.447 nan 8.270 nan 0.000 0.483 44 G N -0.100 108.741 108.800 0.067 0.000 2.498 44 G HA2 -0.294 3.666 3.960 0.000 0.000 0.245 44 G HA3 -0.294 3.666 3.960 0.000 0.000 0.245 44 G C -0.812 174.146 174.900 0.098 0.000 1.204 44 G CA -0.387 44.755 45.100 0.069 0.000 0.933 44 G HN 0.178 nan 8.290 nan 0.000 0.574 45 L N 1.285 122.573 121.223 0.107 0.000 2.289 45 L HA 0.628 4.968 4.340 0.000 0.000 0.285 45 L C 0.111 177.104 176.870 0.205 0.000 1.049 45 L CA -0.340 54.593 54.840 0.154 0.000 0.804 45 L CB 1.472 43.612 42.059 0.135 0.000 1.195 45 L HN 0.608 nan 8.230 nan 0.000 0.428 46 E N 2.486 122.842 120.200 0.261 0.000 2.246 46 E HA 0.122 4.472 4.350 0.000 0.000 0.266 46 E C -1.598 175.227 176.600 0.375 0.000 0.880 46 E CA -0.730 55.875 56.400 0.342 0.000 0.762 46 E CB 2.062 32.011 29.700 0.414 0.000 1.180 46 E HN 0.404 nan 8.360 nan 0.000 0.416 47 W N 5.377 126.799 121.300 0.205 0.000 2.368 47 W HA 0.169 4.829 4.660 -0.000 0.000 0.316 47 W C 0.033 176.635 176.519 0.138 0.000 1.375 47 W CA 0.081 57.519 57.345 0.154 0.000 1.261 47 W CB 0.308 29.848 29.460 0.134 0.000 1.298 47 W HN 0.668 nan 8.180 nan 0.000 0.539 48 I N 4.707 124.987 120.570 -0.484 0.000 2.270 48 I HA 0.249 4.419 4.170 0.000 0.000 0.239 48 I C 1.545 177.142 176.117 -0.867 0.000 1.080 48 I CA 1.165 61.998 61.300 -0.779 0.000 1.383 48 I CB -0.616 36.962 38.000 -0.703 0.000 1.097 48 I HN 0.557 nan 8.210 nan 0.000 0.420 49 G N 0.269 108.302 108.800 -1.278 0.000 2.340 49 G HA2 0.502 4.462 3.960 0.000 0.000 0.299 49 G HA3 0.502 4.462 3.960 0.000 0.000 0.299 49 G C -1.568 172.842 174.900 -0.817 0.000 1.291 49 G CA -0.741 43.528 45.100 -1.384 0.000 0.841 49 G HN 0.292 nan 8.290 nan 0.000 0.500 50 R N -1.358 118.846 120.500 -0.494 0.000 2.817 50 R HA 0.861 5.201 4.340 0.000 0.000 0.268 50 R C -1.817 174.319 176.300 -0.274 0.000 1.027 50 R CA -0.954 54.945 56.100 -0.334 0.000 0.928 50 R CB 1.994 32.020 30.300 -0.457 0.000 1.228 50 R HN 0.898 nan 8.270 nan 0.000 0.469 51 I N 0.746 121.218 120.570 -0.163 0.000 2.769 51 I HA 0.308 4.478 4.170 0.000 0.000 0.298 51 I C -1.608 174.565 176.117 0.093 0.000 1.128 51 I CA -0.817 60.465 61.300 -0.029 0.000 1.031 51 I CB 2.541 40.545 38.000 0.008 0.000 1.235 51 I HN 0.771 nan 8.210 nan 0.000 0.423 52 D N 7.951 128.456 120.400 0.174 0.000 2.428 52 D HA 0.374 5.014 4.640 0.000 0.000 0.221 52 D C -2.011 174.310 176.300 0.035 0.000 1.123 52 D CA -2.383 51.702 54.000 0.143 0.000 0.869 52 D CB 1.713 42.618 40.800 0.175 0.000 1.032 52 D HN 0.204 nan 8.370 nan 0.000 0.506 53 P HA -0.042 nan 4.420 nan 0.000 0.225 53 P C 0.955 178.234 177.300 -0.034 0.000 1.148 53 P CA 0.655 63.749 63.100 -0.011 0.000 0.779 53 P CB 0.270 31.963 31.700 -0.013 0.000 0.780 54 A N 0.756 123.551 122.820 -0.041 0.000 1.972 54 A HA -0.195 4.125 4.320 0.000 0.000 0.219 54 A C 1.758 179.306 177.584 -0.060 0.000 1.169 54 A CA 2.164 54.174 52.037 -0.045 0.000 0.635 54 A CB -1.038 17.936 19.000 -0.044 0.000 0.810 54 A HN 0.377 nan 8.150 nan 0.000 0.446 55 N N -4.499 114.147 118.700 -0.090 0.000 2.129 55 N HA 0.294 5.034 4.740 0.000 0.000 0.222 55 N C 0.882 176.156 175.510 -0.393 0.000 1.303 55 N CA 1.114 54.033 53.050 -0.218 0.000 0.897 55 N CB -0.018 38.365 38.487 -0.174 0.000 1.093 55 N HN 0.757 nan 8.380 nan 0.000 0.501 56 G N -0.775 107.894 108.800 -0.218 0.000 2.157 56 G HA2 -0.286 3.674 3.960 0.000 0.000 0.248 56 G HA3 -0.286 3.674 3.960 0.000 0.000 0.248 56 G C -0.788 174.039 174.900 -0.123 0.000 0.979 56 G CA 0.161 45.160 45.100 -0.167 0.000 0.650 56 G HN 0.307 nan 8.290 nan 0.000 0.529 57 Y N 1.986 122.316 120.300 0.051 0.000 2.359 57 Y HA 0.510 5.060 4.550 -0.000 0.000 0.330 57 Y C 1.336 177.249 175.900 0.022 0.000 1.143 57 Y CA 0.093 58.224 58.100 0.053 0.000 1.318 57 Y CB 1.031 39.535 38.460 0.074 0.000 1.234 57 Y HN 0.331 nan 8.280 nan 0.000 0.522 58 T N 1.211 115.862 114.554 0.162 0.000 2.924 58 T HA 0.757 5.107 4.350 0.000 0.000 0.291 58 T C -0.840 173.792 174.700 -0.113 0.000 1.045 58 T CA -1.249 60.807 62.100 -0.074 0.000 1.015 58 T CB 2.340 71.091 68.868 -0.195 0.000 1.103 58 T HN 0.283 nan 8.240 nan 0.000 0.496 59 K N 0.855 121.074 120.400 -0.301 0.000 2.469 59 K HA 0.545 4.865 4.320 0.000 0.000 0.254 59 K C -1.756 174.601 176.600 -0.405 0.000 0.939 59 K CA -0.596 55.616 56.287 -0.125 0.000 0.812 59 K CB 2.454 35.030 32.500 0.127 0.000 1.301 59 K HN 0.794 nan 8.250 nan 0.000 0.433 60 Y N -0.449 119.905 120.300 0.091 0.000 2.553 60 Y HA 0.166 4.716 4.550 0.000 0.000 0.347 60 Y C 0.132 176.157 175.900 0.209 0.000 1.019 60 Y CA -0.995 57.096 58.100 -0.014 0.000 1.032 60 Y CB 1.515 39.991 38.460 0.027 0.000 1.284 60 Y HN 0.495 nan 8.280 nan 0.000 0.466 61 D N 3.866 124.512 120.400 0.410 0.000 2.425 61 D HA 0.069 4.709 4.640 0.000 0.000 0.247 61 D C -1.640 174.877 176.300 0.362 0.000 1.147 61 D CA -1.615 52.687 54.000 0.504 0.000 0.879 61 D CB 1.523 42.691 40.800 0.612 0.000 1.179 61 D HN 0.253 nan 8.370 nan 0.000 0.456 62 P HA -0.124 nan 4.420 nan 0.000 0.223 62 P C 0.786 178.129 177.300 0.071 0.000 1.144 62 P CA 0.939 64.127 63.100 0.148 0.000 0.783 62 P CB 0.333 32.100 31.700 0.113 0.000 0.771 63 K N -0.952 119.471 120.400 0.037 0.000 2.147 63 K HA -0.072 4.248 4.320 0.000 0.000 0.205 63 K C 1.385 177.816 176.600 -0.282 0.000 1.049 63 K CA 1.184 57.371 56.287 -0.166 0.000 0.936 63 K CB -0.425 31.886 32.500 -0.314 0.000 0.722 63 K HN 0.186 nan 8.250 nan 0.000 0.446 64 F N 0.942 120.919 119.950 0.046 0.000 2.727 64 F HA 0.129 4.656 4.527 0.000 0.000 0.302 64 F C 0.647 176.387 175.800 -0.100 0.000 1.097 64 F CA -0.499 57.502 58.000 0.000 0.000 1.330 64 F CB 0.028 39.049 39.000 0.036 0.000 1.084 64 F HN -0.105 nan 8.300 nan 0.000 0.578 65 Q N 0.445 120.260 119.800 0.026 0.000 2.300 65 Q HA 0.390 4.730 4.340 0.000 0.000 0.280 65 Q C 1.190 177.132 176.000 -0.097 0.000 1.033 65 Q CA 1.292 57.033 55.803 -0.103 0.000 0.903 65 Q CB 0.576 29.287 28.738 -0.045 0.000 1.195 65 Q HN 0.506 nan 8.270 nan 0.000 0.386 66 G N 3.569 112.278 108.800 -0.152 0.000 2.729 66 G HA2 -0.408 3.552 3.960 0.000 0.000 0.216 66 G HA3 -0.408 3.552 3.960 0.000 0.000 0.216 66 G C 0.989 175.835 174.900 -0.091 0.000 1.252 66 G CA 0.462 45.500 45.100 -0.103 0.000 0.751 66 G HN 0.631 nan 8.290 nan 0.000 0.527 67 K N 1.450 121.821 120.400 -0.048 0.000 1.973 67 K HA 0.416 4.736 4.320 0.000 0.000 0.212 67 K C 1.522 178.095 176.600 -0.045 0.000 1.047 67 K CA 1.589 57.871 56.287 -0.008 0.000 0.937 67 K CB -0.281 32.272 32.500 0.088 0.000 0.721 67 K HN 0.960 nan 8.250 nan 0.000 0.440 68 A N 0.685 123.478 122.820 -0.046 0.000 2.301 68 A HA 0.411 4.731 4.320 0.000 0.000 0.312 68 A C -0.982 176.505 177.584 -0.161 0.000 1.182 68 A CA -0.452 51.523 52.037 -0.102 0.000 0.826 68 A CB 1.230 20.185 19.000 -0.075 0.000 1.134 68 A HN 0.317 nan 8.150 nan 0.000 0.501 69 T N 3.125 117.620 114.554 -0.098 0.000 2.890 69 T HA 0.461 4.811 4.350 0.000 0.000 0.295 69 T C -0.391 174.331 174.700 0.037 0.000 0.993 69 T CA 0.008 62.107 62.100 -0.002 0.000 0.979 69 T CB 0.471 69.308 68.868 -0.051 0.000 0.967 69 T HN 0.466 nan 8.240 nan 0.000 0.441 70 I N 4.011 124.693 120.570 0.186 0.000 2.331 70 I HA 0.485 4.655 4.170 0.000 0.000 0.292 70 I C 0.878 177.053 176.117 0.096 0.000 0.998 70 I CA -0.378 60.960 61.300 0.062 0.000 1.267 70 I CB 1.297 39.313 38.000 0.027 0.000 1.386 70 I HN 0.707 nan 8.210 nan 0.000 0.476 71 T N 2.550 117.176 114.554 0.120 0.000 2.864 71 T HA 0.924 5.274 4.350 0.000 0.000 0.289 71 T C -0.756 174.084 174.700 0.234 0.000 1.082 71 T CA -0.946 61.236 62.100 0.137 0.000 1.009 71 T CB 2.275 71.190 68.868 0.078 0.000 1.234 71 T HN 0.717 nan 8.240 nan 0.000 0.526 72 A N 0.308 123.244 122.820 0.192 0.000 2.574 72 A HA 0.723 5.043 4.320 0.000 0.000 0.297 72 A C -1.892 175.785 177.584 0.156 0.000 1.062 72 A CA -0.723 51.423 52.037 0.182 0.000 0.686 72 A CB 1.920 20.968 19.000 0.080 0.000 1.285 72 A HN 0.886 nan 8.150 nan 0.000 0.403 73 D N 0.988 121.484 120.400 0.161 0.000 2.421 73 D HA 0.400 5.040 4.640 0.000 0.000 0.254 73 D C 1.278 177.599 176.300 0.035 0.000 1.238 73 D CA 0.457 54.521 54.000 0.107 0.000 0.919 73 D CB 1.214 42.120 40.800 0.175 0.000 1.152 73 D HN 0.537 nan 8.370 nan 0.000 0.552 74 T N -0.020 114.536 114.554 0.002 0.000 2.849 74 T HA -0.188 4.162 4.350 0.000 0.000 0.270 74 T C 1.901 176.582 174.700 -0.032 0.000 1.066 74 T CA 1.421 63.505 62.100 -0.028 0.000 1.130 74 T CB -0.104 68.746 68.868 -0.030 0.000 0.864 74 T HN 0.214 nan 8.240 nan 0.000 0.481 75 S N 2.205 117.897 115.700 -0.014 0.000 2.353 75 S HA -0.148 4.322 4.470 0.000 0.000 0.222 75 S C 2.133 176.721 174.600 -0.021 0.000 1.035 75 S CA 1.844 60.035 58.200 -0.015 0.000 1.025 75 S CB -0.745 62.453 63.200 -0.004 0.000 0.902 75 S HN 0.832 nan 8.310 nan 0.000 0.440 76 S N 0.283 115.980 115.700 -0.006 0.000 2.634 76 S HA 0.255 4.725 4.470 0.000 0.000 0.221 76 S C 0.538 175.101 174.600 -0.063 0.000 0.952 76 S CA 0.405 58.597 58.200 -0.014 0.000 0.930 76 S CB -0.474 62.747 63.200 0.036 0.000 0.780 76 S HN 0.575 nan 8.310 nan 0.000 0.498 77 N N 0.802 119.451 118.700 -0.085 0.000 2.735 77 N HA -0.138 4.602 4.740 0.000 0.000 0.248 77 N C -1.117 174.281 175.510 -0.188 0.000 1.083 77 N CA 1.249 54.206 53.050 -0.155 0.000 0.703 77 N CB -1.641 36.728 38.487 -0.198 0.000 1.005 77 N HN 0.592 nan 8.380 nan 0.000 0.550 78 T N -0.548 113.912 114.554 -0.156 0.000 2.893 78 T HA 0.816 5.166 4.350 0.000 0.000 0.293 78 T C -0.407 174.117 174.700 -0.293 0.000 1.027 78 T CA -0.001 61.941 62.100 -0.264 0.000 0.988 78 T CB 1.900 70.567 68.868 -0.336 0.000 1.043 78 T HN 0.341 nan 8.240 nan 0.000 0.461 79 A N 2.321 124.957 122.820 -0.306 0.000 2.337 79 A HA 0.897 5.217 4.320 0.000 0.000 0.331 79 A C -1.715 175.770 177.584 -0.166 0.000 1.137 79 A CA -0.663 51.308 52.037 -0.112 0.000 0.807 79 A CB 0.852 19.892 19.000 0.068 0.000 1.250 79 A HN 0.803 nan 8.150 nan 0.000 0.468 80 Y N -0.115 120.323 120.300 0.230 0.000 2.499 80 Y HA 0.601 5.151 4.550 0.000 0.000 0.347 80 Y C -0.486 175.255 175.900 -0.265 0.000 0.987 80 Y CA -0.817 57.311 58.100 0.047 0.000 1.044 80 Y CB 2.239 40.675 38.460 -0.040 0.000 1.245 80 Y HN 0.585 nan 8.280 nan 0.000 0.461 81 L N 3.179 124.031 121.223 -0.618 0.000 2.342 81 L HA 0.490 4.830 4.340 0.000 0.000 0.276 81 L C -0.812 175.744 176.870 -0.522 0.000 0.997 81 L CA -0.458 53.833 54.840 -0.915 0.000 0.838 81 L CB 1.475 42.413 42.059 -1.868 0.000 1.224 81 L HN 0.731 nan 8.230 nan 0.000 0.416 82 Q N 4.518 124.126 119.800 -0.319 0.000 2.257 82 Q HA 0.632 4.972 4.340 0.000 0.000 0.255 82 Q C -1.703 174.155 176.000 -0.238 0.000 0.920 82 Q CA -0.473 55.186 55.803 -0.240 0.000 0.927 82 Q CB 1.224 29.867 28.738 -0.160 0.000 1.229 82 Q HN 0.783 nan 8.270 nan 0.000 0.433 83 L N 3.145 124.231 121.223 -0.228 0.000 2.341 83 L HA 0.543 4.883 4.340 0.000 0.000 0.278 83 L C -0.387 176.419 176.870 -0.108 0.000 1.005 83 L CA -0.671 54.066 54.840 -0.172 0.000 0.818 83 L CB 1.936 43.866 42.059 -0.215 0.000 1.259 83 L HN 0.750 nan 8.230 nan 0.000 0.418 84 S N 0.623 116.280 115.700 -0.073 0.000 2.607 84 S HA 0.505 4.975 4.470 0.000 0.000 0.303 84 S C 0.204 174.785 174.600 -0.032 0.000 1.086 84 S CA -0.566 57.601 58.200 -0.055 0.000 0.995 84 S CB 1.746 64.911 63.200 -0.058 0.000 1.084 84 S HN 0.676 nan 8.310 nan 0.000 0.507 85 S N 0.561 116.245 115.700 -0.027 0.000 3.484 85 S HA -0.141 4.329 4.470 0.000 0.000 0.384 85 S C 0.003 174.600 174.600 -0.005 0.000 0.932 85 S CA -0.017 58.173 58.200 -0.016 0.000 1.293 85 S CB -1.958 61.231 63.200 -0.017 0.000 0.919 85 S HN 0.657 nan 8.310 nan 0.000 0.540 86 L N 2.351 123.573 121.223 -0.002 0.000 2.461 86 L HA 0.453 4.793 4.340 0.000 0.000 0.272 86 L C 1.135 178.017 176.870 0.021 0.000 1.197 86 L CA 0.763 55.611 54.840 0.015 0.000 0.836 86 L CB 0.789 42.857 42.059 0.014 0.000 1.105 86 L HN 0.701 nan 8.230 nan 0.000 0.477 87 T N -2.596 111.981 114.554 0.037 0.000 2.778 87 T HA 0.253 4.603 4.350 0.000 0.000 0.293 87 T C 0.771 175.500 174.700 0.049 0.000 1.144 87 T CA -0.311 61.808 62.100 0.032 0.000 1.010 87 T CB 1.296 70.178 68.868 0.023 0.000 1.325 87 T HN 0.384 nan 8.240 nan 0.000 0.515 88 S N 0.588 116.309 115.700 0.036 0.000 2.383 88 S HA -0.113 4.357 4.470 0.000 0.000 0.229 88 S C 1.744 176.382 174.600 0.062 0.000 1.030 88 S CA 1.286 59.511 58.200 0.042 0.000 1.002 88 S CB -0.484 62.728 63.200 0.020 0.000 0.829 88 S HN 0.737 nan 8.310 nan 0.000 0.467 89 E N 1.287 121.523 120.200 0.059 0.000 2.338 89 E HA -0.080 4.270 4.350 0.000 0.000 0.197 89 E C 0.771 177.443 176.600 0.120 0.000 1.007 89 E CA 0.632 57.076 56.400 0.073 0.000 0.849 89 E CB -0.317 29.413 29.700 0.051 0.000 0.774 89 E HN 0.520 nan 8.360 nan 0.000 0.506 90 D N 0.456 120.941 120.400 0.142 0.000 2.349 90 D HA -0.023 4.617 4.640 0.000 0.000 0.224 90 D C 0.049 176.503 176.300 0.256 0.000 1.029 90 D CA 0.342 54.479 54.000 0.228 0.000 0.879 90 D CB 0.008 40.922 40.800 0.190 0.000 0.906 90 D HN -0.068 nan 8.370 nan 0.000 0.528 91 T N 1.554 116.211 114.554 0.173 0.000 2.750 91 T HA 0.466 4.816 4.350 0.000 0.000 0.286 91 T C 0.191 174.962 174.700 0.118 0.000 0.911 91 T CA -0.022 62.176 62.100 0.163 0.000 1.130 91 T CB 0.531 69.478 68.868 0.132 0.000 0.873 91 T HN 0.129 nan 8.240 nan 0.000 0.536 92 A N 3.409 126.288 122.820 0.097 0.000 2.511 92 A HA 0.694 5.014 4.320 0.000 0.000 0.293 92 A C -1.290 176.211 177.584 -0.139 0.000 1.098 92 A CA -0.736 51.252 52.037 -0.081 0.000 0.643 92 A CB 0.909 19.748 19.000 -0.268 0.000 1.302 92 A HN 0.497 nan 8.150 nan 0.000 0.446 93 V N 0.831 120.624 119.914 -0.201 0.000 2.394 93 V HA 0.494 4.614 4.120 0.000 0.000 0.282 93 V C -1.282 174.608 176.094 -0.339 0.000 1.031 93 V CA -0.112 62.079 62.300 -0.180 0.000 0.881 93 V CB 0.700 32.462 31.823 -0.102 0.000 0.982 93 V HN 0.649 nan 8.190 nan 0.000 0.451 94 Y N 4.105 124.344 120.300 -0.103 0.000 2.352 94 Y HA 0.641 5.191 4.550 0.000 0.000 0.339 94 Y C -0.447 175.449 175.900 -0.007 0.000 0.992 94 Y CA -0.562 57.583 58.100 0.075 0.000 1.100 94 Y CB 1.539 40.091 38.460 0.153 0.000 1.192 94 Y HN 0.531 nan 8.280 nan 0.000 0.458 95 Y N 1.616 122.173 120.300 0.428 0.000 2.446 95 Y HA 0.543 5.093 4.550 0.000 0.000 0.345 95 Y C 0.010 175.821 175.900 -0.149 0.000 0.984 95 Y CA -1.392 56.840 58.100 0.221 0.000 1.058 95 Y CB 1.434 40.106 38.460 0.353 0.000 1.220 95 Y HN 0.718 nan 8.280 nan 0.000 0.455 96 c N 1.352 119.708 118.600 -0.406 0.000 2.358 96 c HA 0.984 5.554 4.570 0.000 0.000 0.342 96 c C -0.522 173.246 174.090 -0.537 0.000 1.234 96 c CA -0.928 54.837 56.329 -0.940 0.000 1.969 96 c CB 0.143 41.837 42.510 -1.360 0.000 2.346 96 c HN 0.593 nan 8.230 nan 0.000 0.525 97 V N 3.462 123.036 119.914 -0.566 0.000 2.841 97 V HA 0.810 4.930 4.120 0.000 0.000 0.310 97 V C -0.289 175.654 176.094 -0.252 0.000 1.090 97 V CA -0.586 61.359 62.300 -0.593 0.000 0.930 97 V CB 1.898 33.103 31.823 -1.031 0.000 1.014 97 V HN 1.145 nan 8.190 nan 0.000 0.425 98 R N 3.253 123.652 120.500 -0.170 0.000 2.774 98 R HA 0.780 5.120 4.340 0.000 0.000 0.272 98 R C -3.176 173.110 176.300 -0.023 0.000 1.000 98 R CA -1.916 54.170 56.100 -0.023 0.000 0.906 98 R CB 2.190 32.465 30.300 -0.041 0.000 1.227 98 R HN 0.429 nan 8.270 nan 0.000 0.468 99 P HA 0.040 nan 4.420 nan 0.000 0.276 99 P C -0.250 176.998 177.300 -0.087 0.000 1.244 99 P CA -0.639 62.437 63.100 -0.041 0.000 0.801 99 P CB 0.982 32.690 31.700 0.012 0.000 1.006 100 L N 2.156 123.242 121.223 -0.229 0.000 2.051 100 L HA -0.018 4.322 4.340 0.000 0.000 0.202 100 L C 1.707 178.366 176.870 -0.352 0.000 1.097 100 L CA 2.185 56.783 54.840 -0.403 0.000 0.762 100 L CB -1.331 40.312 42.059 -0.693 0.000 0.913 100 L HN 0.276 nan 8.230 nan 0.000 0.447 101 Y N -1.670 118.631 120.300 0.001 0.000 2.697 101 Y HA 0.264 4.814 4.550 -0.000 0.000 0.268 101 Y C 0.600 176.557 175.900 0.096 0.000 1.092 101 Y CA -0.597 57.529 58.100 0.042 0.000 1.304 101 Y CB -0.671 37.810 38.460 0.036 0.000 1.446 101 Y HN 0.093 nan 8.280 nan 0.000 0.491 102 D N 0.426 120.986 120.400 0.267 0.000 2.472 102 D HA -0.121 4.519 4.640 0.000 0.000 0.248 102 D C 0.670 177.136 176.300 0.276 0.000 1.174 102 D CA 0.438 54.596 54.000 0.263 0.000 0.883 102 D CB 0.432 41.358 40.800 0.210 0.000 1.149 102 D HN 0.115 nan 8.370 nan 0.000 0.488 103 Y N 3.161 123.498 120.300 0.063 0.000 2.193 103 Y HA -0.255 4.295 4.550 -0.000 0.000 0.285 103 Y C 1.344 177.186 175.900 -0.096 0.000 1.166 103 Y CA 1.418 59.438 58.100 -0.132 0.000 1.181 103 Y CB -0.411 37.804 38.460 -0.409 0.000 0.976 103 Y HN 0.585 nan 8.280 nan 0.000 0.520 104 Y N -1.426 119.070 120.300 0.327 0.000 2.457 104 Y HA 0.442 4.992 4.550 -0.000 0.000 0.263 104 Y C 1.292 177.251 175.900 0.099 0.000 1.164 104 Y CA -0.195 58.048 58.100 0.237 0.000 1.274 104 Y CB -0.338 38.212 38.460 0.150 0.000 1.097 104 Y HN -0.054 nan 8.280 nan 0.000 0.523 105 A N 0.520 123.452 122.820 0.187 0.000 2.240 105 A HA 0.628 4.948 4.320 0.000 0.000 0.292 105 A C 0.162 177.724 177.584 -0.036 0.000 1.121 105 A CA -0.379 51.697 52.037 0.064 0.000 0.851 105 A CB 0.420 19.456 19.000 0.059 0.000 1.167 105 A HN 0.160 nan 8.150 nan 0.000 0.503 106 M N 1.335 120.903 119.600 -0.052 0.000 2.389 106 M HA 0.221 4.701 4.480 0.000 0.000 0.206 106 M C -1.120 175.232 176.300 0.086 0.000 0.976 106 M CA -0.191 55.055 55.300 -0.091 0.000 0.648 106 M CB 0.548 33.105 32.600 -0.071 0.000 1.474 106 M HN 0.726 nan 8.290 nan 0.000 0.398 107 D N 0.131 120.517 120.400 -0.023 0.000 2.463 107 D HA 0.110 4.750 4.640 0.000 0.000 0.237 107 D C -0.256 176.033 176.300 -0.018 0.000 1.013 107 D CA 1.064 55.023 54.000 -0.069 0.000 0.910 107 D CB 0.697 41.297 40.800 -0.335 0.000 1.080 107 D HN 0.259 nan 8.370 nan 0.000 0.498 108 Y N -0.364 119.965 120.300 0.047 0.000 2.341 108 Y HA 0.359 4.909 4.550 -0.000 0.000 0.337 108 Y C -0.546 175.364 175.900 0.016 0.000 1.014 108 Y CA -0.978 57.162 58.100 0.067 0.000 1.111 108 Y CB 1.020 39.418 38.460 -0.103 0.000 1.194 108 Y HN -0.222 nan 8.280 nan 0.000 0.462 109 W N 1.282 122.651 121.300 0.116 0.000 2.819 109 W HA 0.664 5.324 4.660 0.000 0.000 0.337 109 W C 0.355 176.928 176.519 0.091 0.000 1.077 109 W CA -1.338 56.045 57.345 0.064 0.000 1.226 109 W CB 1.547 31.008 29.460 0.000 0.000 1.419 109 W HN 0.709 nan 8.180 nan 0.000 0.502 110 G N 1.659 110.614 108.800 0.258 0.000 2.651 110 G HA2 0.182 4.142 3.960 0.000 0.000 0.260 110 G HA3 0.182 4.142 3.960 0.000 0.000 0.260 110 G C 0.731 175.826 174.900 0.325 0.000 1.216 110 G CA -0.346 44.874 45.100 0.200 0.000 0.913 110 G HN 0.536 nan 8.290 nan 0.000 0.535 111 Q N -0.116 119.810 119.800 0.210 0.000 2.472 111 Q HA 0.208 4.548 4.340 0.000 0.000 0.208 111 Q C 0.821 176.920 176.000 0.166 0.000 0.958 111 Q CA 0.954 56.881 55.803 0.207 0.000 0.932 111 Q CB -0.406 28.403 28.738 0.118 0.000 1.007 111 Q HN 1.850 nan 8.270 nan 0.000 0.508 112 G N 0.435 109.262 108.800 0.044 0.000 2.785 112 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 112 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 112 G C -0.893 173.933 174.900 -0.125 0.000 1.155 112 G CA -0.227 44.657 45.100 -0.360 0.000 0.760 112 G HN 0.201 nan 8.290 nan 0.000 0.624 113 T N 1.468 115.989 114.554 -0.055 0.000 2.786 113 T HA 0.615 4.965 4.350 0.000 0.000 0.283 113 T C 0.474 175.221 174.700 0.078 0.000 0.992 113 T CA 0.250 62.380 62.100 0.051 0.000 0.954 113 T CB 1.593 70.538 68.868 0.127 0.000 0.934 113 T HN 1.191 nan 8.240 nan 0.000 0.440 114 S N 3.001 118.734 115.700 0.055 0.000 2.499 114 S HA 0.509 4.979 4.470 0.000 0.000 0.275 114 S C -0.214 174.461 174.600 0.125 0.000 1.257 114 S CA -0.560 57.688 58.200 0.080 0.000 1.050 114 S CB 0.110 63.337 63.200 0.045 0.000 0.937 114 S HN 0.478 nan 8.310 nan 0.000 0.490 115 V N 5.114 125.145 119.914 0.195 0.000 2.495 115 V HA 0.531 4.651 4.120 0.000 0.000 0.298 115 V C -0.037 176.161 176.094 0.173 0.000 1.031 115 V CA -0.663 61.747 62.300 0.183 0.000 0.871 115 V CB 2.024 33.988 31.823 0.235 0.000 0.988 115 V HN 0.934 nan 8.190 nan 0.000 0.432 116 T N 3.850 118.494 114.554 0.150 0.000 2.841 116 T HA 0.535 4.885 4.350 0.000 0.000 0.285 116 T C -0.555 174.251 174.700 0.177 0.000 0.991 116 T CA -0.390 61.817 62.100 0.178 0.000 0.966 116 T CB 1.641 70.632 68.868 0.205 0.000 0.962 116 T HN 0.337 nan 8.240 nan 0.000 0.438 117 V N 3.137 123.145 119.914 0.157 0.000 2.328 117 V HA 0.766 4.886 4.120 0.000 0.000 0.278 117 V C 0.035 176.188 176.094 0.099 0.000 1.021 117 V CA -0.350 62.020 62.300 0.117 0.000 0.838 117 V CB 1.209 33.084 31.823 0.087 0.000 0.999 117 V HN 0.913 nan 8.190 nan 0.000 0.447 118 S N 2.699 118.451 115.700 0.086 0.000 2.547 118 S HA 0.421 4.891 4.470 0.000 0.000 0.270 118 S C 0.568 175.112 174.600 -0.093 0.000 1.150 118 S CA -0.342 57.839 58.200 -0.031 0.000 0.850 118 S CB 2.379 65.532 63.200 -0.078 0.000 1.118 118 S HN 0.565 nan 8.310 nan 0.000 0.461 119 S N 1.525 117.123 115.700 -0.169 0.000 2.575 119 S HA 0.310 4.780 4.470 0.000 0.000 0.215 119 S C 0.697 175.153 174.600 -0.240 0.000 0.966 119 S CA 0.250 58.361 58.200 -0.149 0.000 0.911 119 S CB -0.037 63.097 63.200 -0.111 0.000 0.780 119 S HN 0.918 nan 8.310 nan 0.000 0.514 120 A N 2.881 125.394 122.820 -0.513 0.000 2.545 120 A HA 0.181 4.501 4.320 0.000 0.000 0.253 120 A C 0.421 177.795 177.584 -0.350 0.000 1.074 120 A CA 0.113 51.743 52.037 -0.678 0.000 0.760 120 A CB 0.139 18.199 19.000 -1.568 0.000 1.005 120 A HN 0.080 nan 8.150 nan 0.000 0.506 121 K N 2.322 122.655 120.400 -0.112 0.000 2.326 121 K HA 0.139 4.459 4.320 0.000 0.000 0.275 121 K C 0.351 177.063 176.600 0.187 0.000 1.018 121 K CA 0.149 56.466 56.287 0.051 0.000 0.962 121 K CB 0.331 32.852 32.500 0.033 0.000 0.953 121 K HN 0.705 nan 8.250 nan 0.000 0.475 122 T N 3.183 117.897 114.554 0.267 0.000 2.778 122 T HA 0.023 4.373 4.350 0.000 0.000 0.282 122 T C 0.057 174.914 174.700 0.260 0.000 0.983 122 T CA 0.565 62.858 62.100 0.323 0.000 1.193 122 T CB -0.210 68.779 68.868 0.201 0.000 0.938 122 T HN 0.354 nan 8.240 nan 0.000 0.523 123 T N 2.908 117.660 114.554 0.329 0.000 2.824 123 T HA 0.634 4.984 4.350 0.000 0.000 0.282 123 T C 0.265 175.122 174.700 0.261 0.000 0.993 123 T CA -0.796 61.446 62.100 0.237 0.000 0.967 123 T CB 1.625 70.601 68.868 0.180 0.000 0.960 123 T HN 0.704 nan 8.240 nan 0.000 0.441 124 A N 4.583 127.515 122.820 0.187 0.000 2.407 124 A HA 0.632 4.952 4.320 0.000 0.000 0.248 124 A C -2.228 175.378 177.584 0.037 0.000 1.082 124 A CA -1.361 50.762 52.037 0.144 0.000 0.785 124 A CB -0.295 18.772 19.000 0.112 0.000 1.020 124 A HN 0.558 nan 8.150 nan 0.000 0.489 125 P HA 0.203 nan 4.420 nan 0.000 0.280 125 P C -0.574 176.657 177.300 -0.114 0.000 1.244 125 P CA -0.123 62.933 63.100 -0.073 0.000 0.784 125 P CB 0.999 32.551 31.700 -0.248 0.000 0.913 126 S N 1.591 117.206 115.700 -0.143 0.000 2.499 126 S HA 0.278 4.748 4.470 0.000 0.000 0.275 126 S C 0.230 174.486 174.600 -0.574 0.000 1.257 126 S CA -0.477 57.510 58.200 -0.354 0.000 1.050 126 S CB 0.281 63.261 63.200 -0.366 0.000 0.937 126 S HN 0.218 nan 8.310 nan 0.000 0.490 127 V N 4.948 124.524 119.914 -0.563 0.000 2.378 127 V HA 0.388 4.508 4.120 0.000 0.000 0.288 127 V C -1.285 174.579 176.094 -0.383 0.000 1.016 127 V CA -0.741 61.315 62.300 -0.406 0.000 0.840 127 V CB 0.245 31.936 31.823 -0.221 0.000 0.994 127 V HN 0.747 nan 8.190 nan 0.000 0.431 128 Y N 6.138 126.450 120.300 0.021 0.000 2.352 128 Y HA 0.585 5.135 4.550 0.000 0.000 0.339 128 Y C -2.117 173.812 175.900 0.048 0.000 0.992 128 Y CA -3.311 54.810 58.100 0.036 0.000 1.100 128 Y CB 1.753 40.236 38.460 0.040 0.000 1.192 128 Y HN 0.422 nan 8.280 nan 0.000 0.458 129 P HA 0.256 nan 4.420 nan 0.000 0.275 129 P C -0.908 176.485 177.300 0.155 0.000 1.228 129 P CA -0.201 63.004 63.100 0.174 0.000 0.786 129 P CB 1.446 33.244 31.700 0.164 0.000 0.927 130 L N 1.649 122.950 121.223 0.131 0.000 2.417 130 L HA 0.541 4.881 4.340 0.000 0.000 0.259 130 L C 0.376 177.252 176.870 0.010 0.000 1.023 130 L CA -0.736 54.153 54.840 0.081 0.000 0.901 130 L CB 1.189 43.302 42.059 0.090 0.000 1.227 130 L HN 0.350 nan 8.230 nan 0.000 0.454 131 A N 4.145 126.979 122.820 0.024 0.000 2.293 131 A HA 0.893 5.213 4.320 0.000 0.000 0.302 131 A C -2.208 175.379 177.584 0.005 0.000 1.119 131 A CA -1.207 50.816 52.037 -0.024 0.000 0.823 131 A CB 0.349 19.448 19.000 0.165 0.000 1.097 131 A HN 0.379 nan 8.150 nan 0.000 0.491 132 P HA 0.430 nan 4.420 nan 0.000 0.275 132 P C 0.012 177.354 177.300 0.069 0.000 1.266 132 P CA -0.195 62.916 63.100 0.020 0.000 0.793 132 P CB 0.902 32.608 31.700 0.009 0.000 1.074 133 V N -1.396 118.550 119.914 0.053 0.000 5.243 133 V HA 0.322 4.442 4.120 0.000 0.000 0.129 133 V C 0.532 176.655 176.094 0.047 0.000 0.924 133 V CA 0.300 62.633 62.300 0.055 0.000 1.377 133 V CB 0.636 32.483 31.823 0.040 0.000 2.235 133 V HN 0.653 nan 8.190 nan 0.000 0.454 138 T N 2.145 116.719 114.554 0.034 0.000 3.268 138 T HA 0.597 4.947 4.350 0.000 0.000 0.244 138 T C 0.801 175.518 174.700 0.029 0.000 0.915 138 T CA 0.385 62.504 62.100 0.032 0.000 0.935 138 T CB -1.113 67.769 68.868 0.023 0.000 1.110 138 T HN 0.786 nan 8.240 nan 0.000 0.573 139 G N 0.442 109.261 108.800 0.033 0.000 2.588 139 G HA2 0.377 4.337 3.960 0.000 0.000 0.278 139 G HA3 0.377 4.337 3.960 0.000 0.000 0.278 139 G C 1.087 176.004 174.900 0.028 0.000 1.307 139 G CA 0.087 45.203 45.100 0.026 0.000 1.016 139 G HN 0.470 nan 8.290 nan 0.000 0.503 140 S N -1.750 113.963 115.700 0.021 0.000 2.506 140 S HA 0.199 4.669 4.470 0.000 0.000 0.230 140 S C 1.084 175.696 174.600 0.019 0.000 1.066 140 S CA 0.288 58.500 58.200 0.020 0.000 0.940 140 S CB 0.084 63.292 63.200 0.014 0.000 0.818 140 S HN 0.374 nan 8.310 nan 0.000 0.518 141 S N 1.111 116.819 115.700 0.013 0.000 2.554 141 S HA 0.723 5.193 4.470 0.000 0.000 0.278 141 S C -0.713 173.889 174.600 0.003 0.000 1.242 141 S CA -0.562 57.641 58.200 0.004 0.000 1.051 141 S CB 1.819 65.018 63.200 -0.002 0.000 0.986 141 S HN 0.406 nan 8.310 nan 0.000 0.502 142 V N 2.525 122.433 119.914 -0.011 0.000 2.914 142 V HA 0.788 4.908 4.120 0.000 0.000 0.314 142 V C -0.965 175.072 176.094 -0.094 0.000 1.084 142 V CA -0.204 62.078 62.300 -0.030 0.000 0.963 142 V CB 2.545 34.376 31.823 0.012 0.000 1.025 142 V HN 0.936 nan 8.190 nan 0.000 0.432 143 T N 6.425 120.902 114.554 -0.128 0.000 2.921 143 T HA 0.629 4.979 4.350 0.000 0.000 0.297 143 T C -0.760 173.797 174.700 -0.240 0.000 1.013 143 T CA -0.307 61.693 62.100 -0.166 0.000 0.990 143 T CB 1.313 70.132 68.868 -0.080 0.000 1.023 143 T HN 0.564 nan 8.240 nan 0.000 0.447 144 L N 1.170 122.198 121.223 -0.325 0.000 2.267 144 L HA 1.020 5.360 4.340 0.000 0.000 0.264 144 L C 0.636 177.420 176.870 -0.144 0.000 1.021 144 L CA -1.133 53.503 54.840 -0.339 0.000 0.861 144 L CB 1.730 43.451 42.059 -0.564 0.000 1.443 144 L HN 0.826 nan 8.230 nan 0.000 0.475 145 G N -1.267 107.545 108.800 0.021 0.000 2.649 145 G HA2 0.510 4.470 3.960 0.000 0.000 0.290 145 G HA3 0.510 4.470 3.960 0.000 0.000 0.290 145 G C -2.357 172.770 174.900 0.378 0.000 1.426 145 G CA -0.342 44.902 45.100 0.240 0.000 0.794 145 G HN 0.613 nan 8.290 nan 0.000 0.483 146 c N 0.577 119.380 118.600 0.338 0.000 2.599 146 c HA 0.666 5.236 4.570 0.000 0.000 0.354 146 c C -1.044 173.124 174.090 0.131 0.000 1.092 146 c CA -0.696 55.736 56.329 0.172 0.000 1.280 146 c CB 0.084 42.564 42.510 -0.050 0.000 1.829 146 c HN 0.847 nan 8.230 nan 0.000 0.454 147 L N 7.134 128.438 121.223 0.135 0.000 2.272 147 L HA 0.746 5.086 4.340 0.000 0.000 0.289 147 L C -0.575 176.340 176.870 0.074 0.000 1.032 147 L CA 0.159 55.089 54.840 0.149 0.000 0.810 147 L CB 1.508 43.707 42.059 0.233 0.000 1.205 147 L HN 0.522 nan 8.230 nan 0.000 0.422 148 V N 5.682 125.641 119.914 0.074 0.000 2.334 148 V HA 0.503 4.623 4.120 0.000 0.000 0.281 148 V C 0.010 176.208 176.094 0.173 0.000 1.016 148 V CA -0.724 61.596 62.300 0.034 0.000 0.832 148 V CB 1.007 32.815 31.823 -0.025 0.000 0.999 148 V HN 0.658 nan 8.190 nan 0.000 0.439 149 K N 2.692 123.161 120.400 0.114 0.000 2.324 149 K HA 0.620 4.940 4.320 0.000 0.000 0.253 149 K C 0.646 177.330 176.600 0.141 0.000 0.932 149 K CA -0.194 56.186 56.287 0.154 0.000 0.799 149 K CB 1.967 34.580 32.500 0.188 0.000 1.154 149 K HN 0.976 nan 8.250 nan 0.000 0.425 150 G N 2.905 111.763 108.800 0.096 0.000 2.298 150 G HA2 -0.265 3.695 3.960 0.000 0.000 0.287 150 G HA3 -0.265 3.695 3.960 0.000 0.000 0.287 150 G C -0.616 174.348 174.900 0.107 0.000 1.075 150 G CA 0.754 45.888 45.100 0.056 0.000 0.960 150 G HN 0.616 nan 8.290 nan 0.000 0.502 151 Y N -1.965 118.369 120.300 0.057 0.000 2.528 151 Y HA 0.881 5.431 4.550 0.000 0.000 0.335 151 Y C -0.427 175.643 175.900 0.285 0.000 1.093 151 Y CA -2.950 55.162 58.100 0.020 0.000 1.134 151 Y CB 1.573 39.853 38.460 -0.301 0.000 1.253 151 Y HN 0.446 nan 8.280 nan 0.000 0.478 152 F N 3.588 123.708 119.950 0.282 0.000 2.654 152 F HA 0.590 5.117 4.527 0.000 0.000 0.314 152 F C -2.981 173.062 175.800 0.405 0.000 1.116 152 F CA -2.104 56.099 58.000 0.339 0.000 1.017 152 F CB 2.222 41.330 39.000 0.179 0.000 1.285 152 F HN 0.445 nan 8.300 nan 0.000 0.448 153 P HA 0.249 nan 4.420 nan 0.000 0.297 153 P C -0.892 176.384 177.300 -0.039 0.000 1.307 153 P CA -0.226 62.438 63.100 -0.727 0.000 0.773 153 P CB 1.015 32.232 31.700 -0.805 0.000 1.265 154 E N -0.042 120.005 120.200 -0.256 0.000 2.391 154 E HA 0.211 4.561 4.350 0.000 0.000 0.255 154 E C -1.721 174.835 176.600 -0.073 0.000 1.187 154 E CA -1.112 55.201 56.400 -0.146 0.000 0.941 154 E CB -0.255 29.209 29.700 -0.394 0.000 1.010 154 E HN 0.454 nan 8.360 nan 0.000 0.458 155 P HA 0.256 nan 4.420 nan 0.000 0.292 155 P C -1.290 176.001 177.300 -0.015 0.000 1.304 155 P CA -0.581 62.502 63.100 -0.029 0.000 0.848 155 P CB 0.967 32.636 31.700 -0.052 0.000 1.260 156 V N -3.106 116.743 119.914 -0.109 0.000 2.531 156 V HA 0.650 4.770 4.120 0.000 0.000 0.301 156 V C -0.133 175.878 176.094 -0.139 0.000 1.034 156 V CA -0.668 61.516 62.300 -0.194 0.000 0.865 156 V CB 0.757 32.279 31.823 -0.500 0.000 0.995 156 V HN 0.703 nan 8.190 nan 0.000 0.424 157 T N 3.480 117.964 114.554 -0.117 0.000 2.728 157 T HA 0.679 5.029 4.350 0.000 0.000 0.296 157 T C -0.529 174.088 174.700 -0.138 0.000 0.940 157 T CA -0.325 61.713 62.100 -0.103 0.000 1.013 157 T CB 1.088 69.908 68.868 -0.081 0.000 0.912 157 T HN 0.926 nan 8.240 nan 0.000 0.484 158 L N 4.393 125.529 121.223 -0.145 0.000 2.322 158 L HA 0.763 5.103 4.340 0.000 0.000 0.281 158 L C 0.106 176.838 176.870 -0.229 0.000 1.014 158 L CA -0.149 54.559 54.840 -0.220 0.000 0.815 158 L CB 1.808 43.734 42.059 -0.221 0.000 1.247 158 L HN 1.119 nan 8.230 nan 0.000 0.421 159 T N -0.642 113.715 114.554 -0.328 0.000 2.778 159 T HA 0.602 4.952 4.350 0.000 0.000 0.293 159 T C -1.505 172.916 174.700 -0.465 0.000 1.144 159 T CA -0.706 61.242 62.100 -0.254 0.000 1.010 159 T CB 1.101 69.913 68.868 -0.093 0.000 1.325 159 T HN 0.512 nan 8.240 nan 0.000 0.515 160 W N 0.592 121.879 121.300 -0.022 0.000 2.739 160 W HA 0.569 5.229 4.660 0.000 0.000 0.331 160 W C -0.242 176.274 176.519 -0.005 0.000 1.049 160 W CA -0.493 56.844 57.345 -0.014 0.000 1.234 160 W CB 0.963 30.410 29.460 -0.020 0.000 1.404 160 W HN 0.836 nan 8.180 nan 0.000 0.477 161 N N 1.679 120.506 118.700 0.212 0.000 2.727 161 N HA -0.241 4.499 4.740 0.000 0.000 0.249 161 N C 0.034 175.589 175.510 0.076 0.000 1.048 161 N CA 1.617 54.745 53.050 0.130 0.000 0.714 161 N CB -1.780 36.789 38.487 0.136 0.000 0.959 161 N HN 0.528 nan 8.380 nan 0.000 0.544 162 S N -2.715 113.009 115.700 0.040 0.000 3.682 162 S HA -0.084 4.386 4.470 0.000 0.000 0.354 162 S C 1.296 175.910 174.600 0.023 0.000 1.034 162 S CA 1.637 59.845 58.200 0.014 0.000 1.084 162 S CB -1.669 61.538 63.200 0.012 0.000 0.903 162 S HN 1.750 nan 8.310 nan 0.000 0.470 163 G N -0.735 108.090 108.800 0.042 0.000 2.148 163 G HA2 -0.358 3.602 3.960 0.000 0.000 0.254 163 G HA3 -0.358 3.602 3.960 0.000 0.000 0.254 163 G C 0.854 175.789 174.900 0.058 0.000 0.981 163 G CA 0.841 45.971 45.100 0.050 0.000 0.670 163 G HN 0.798 nan 8.290 nan 0.000 0.528 164 S N -0.898 114.843 115.700 0.069 0.000 2.345 164 S HA 0.111 4.581 4.470 0.000 0.000 0.219 164 S C 1.080 175.714 174.600 0.057 0.000 1.031 164 S CA 1.004 59.237 58.200 0.055 0.000 0.984 164 S CB -0.016 63.217 63.200 0.055 0.000 0.874 164 S HN 0.729 nan 8.310 nan 0.000 0.451 165 L N 2.797 124.072 121.223 0.087 0.000 2.342 165 L HA 0.283 4.623 4.340 0.000 0.000 0.285 165 L C 0.760 177.678 176.870 0.081 0.000 1.095 165 L CA 0.106 54.981 54.840 0.057 0.000 0.843 165 L CB 0.392 42.473 42.059 0.037 0.000 1.201 165 L HN 0.196 nan 8.230 nan 0.000 0.445 166 S N 0.926 116.643 115.700 0.029 0.000 2.670 166 S HA 0.226 4.696 4.470 0.000 0.000 0.241 166 S C 0.856 175.438 174.600 -0.030 0.000 1.077 166 S CA 0.015 58.232 58.200 0.028 0.000 0.899 166 S CB -0.097 63.115 63.200 0.020 0.000 0.835 166 S HN 0.537 nan 8.310 nan 0.000 0.481 167 S N 0.589 116.255 115.700 -0.056 0.000 2.610 167 S HA 0.538 5.008 4.470 0.000 0.000 0.273 167 S C 1.057 175.576 174.600 -0.135 0.000 1.274 167 S CA 0.499 58.646 58.200 -0.088 0.000 1.023 167 S CB 0.520 63.682 63.200 -0.064 0.000 0.962 167 S HN 1.473 nan 8.310 nan 0.000 0.523 168 G N 1.561 110.257 108.800 -0.172 0.000 2.147 168 G HA2 -0.183 3.777 3.960 0.000 0.000 0.244 168 G HA3 -0.183 3.777 3.960 0.000 0.000 0.244 168 G C -0.167 174.555 174.900 -0.297 0.000 1.005 168 G CA 0.191 45.167 45.100 -0.208 0.000 0.713 168 G HN 0.830 nan 8.290 nan 0.000 0.515 169 V N 1.189 120.892 119.914 -0.351 0.000 2.581 169 V HA 0.706 4.826 4.120 0.000 0.000 0.303 169 V C -0.197 175.606 176.094 -0.486 0.000 1.041 169 V CA -0.978 61.146 62.300 -0.293 0.000 0.907 169 V CB 1.925 33.697 31.823 -0.086 0.000 0.994 169 V HN 0.353 nan 8.190 nan 0.000 0.442 170 H N 1.708 120.723 119.070 -0.092 0.000 3.092 170 H HA 0.324 4.880 4.556 0.000 0.000 0.308 170 H C -0.654 174.471 175.328 -0.337 0.000 1.047 170 H CA -0.402 55.470 56.048 -0.293 0.000 1.466 170 H CB 1.774 31.271 29.762 -0.442 0.000 1.597 170 H HN 0.544 nan 8.280 nan 0.000 0.512 171 T N 4.901 119.378 114.554 -0.128 0.000 2.738 171 T HA 0.256 4.606 4.350 0.000 0.000 0.298 171 T C 0.469 175.099 174.700 -0.117 0.000 0.962 171 T CA -0.378 61.696 62.100 -0.043 0.000 0.972 171 T CB -0.162 68.718 68.868 0.021 0.000 0.928 171 T HN 0.154 nan 8.240 nan 0.000 0.474 172 F N 3.925 123.942 119.950 0.112 0.000 2.418 172 F HA 0.349 4.876 4.527 0.000 0.000 0.341 172 F C -1.603 174.244 175.800 0.079 0.000 1.120 172 F CA -2.484 55.569 58.000 0.087 0.000 1.232 172 F CB -0.055 38.990 39.000 0.076 0.000 1.175 172 F HN 0.329 nan 8.300 nan 0.000 0.569 173 P HA 0.057 nan 4.420 nan 0.000 0.262 173 P C -0.729 176.680 177.300 0.182 0.000 1.182 173 P CA -0.128 63.072 63.100 0.166 0.000 0.761 173 P CB 0.285 32.069 31.700 0.141 0.000 0.795 174 A N 3.318 126.234 122.820 0.160 0.000 2.520 174 A HA 0.315 4.635 4.320 0.000 0.000 0.235 174 A C 0.003 177.712 177.584 0.207 0.000 1.065 174 A CA 0.219 52.372 52.037 0.193 0.000 0.764 174 A CB -0.075 19.015 19.000 0.150 0.000 1.002 174 A HN 0.387 nan 8.150 nan 0.000 0.502 175 V N 2.625 122.667 119.914 0.213 0.000 2.823 175 V HA 0.403 4.523 4.120 0.000 0.000 0.312 175 V C -0.367 175.798 176.094 0.120 0.000 1.072 175 V CA -0.763 61.637 62.300 0.166 0.000 0.937 175 V CB 1.632 33.508 31.823 0.088 0.000 1.013 175 V HN 0.851 nan 8.190 nan 0.000 0.430 176 L N 3.349 124.582 121.223 0.018 0.000 2.305 176 L HA 0.615 4.955 4.340 0.000 0.000 0.281 176 L C -0.202 176.581 176.870 -0.145 0.000 1.085 176 L CA 0.309 55.014 54.840 -0.224 0.000 0.813 176 L CB 1.153 43.053 42.059 -0.264 0.000 1.157 176 L HN 0.829 nan 8.230 nan 0.000 0.436 177 Q N 3.516 123.210 119.800 -0.177 0.000 2.616 177 Q HA 0.385 4.725 4.340 0.000 0.000 0.250 177 Q C -0.278 175.647 176.000 -0.124 0.000 0.991 177 Q CA 0.152 55.889 55.803 -0.110 0.000 0.707 177 Q CB 0.687 29.385 28.738 -0.067 0.000 1.247 177 Q HN 0.790 nan 8.270 nan 0.000 0.491 178 S N 3.480 119.111 115.700 -0.116 0.000 3.527 178 S HA -0.206 4.264 4.470 0.000 0.000 0.409 178 S C -0.246 174.261 174.600 -0.154 0.000 0.900 178 S CA 0.927 59.060 58.200 -0.112 0.000 1.320 178 S CB -1.789 61.364 63.200 -0.079 0.000 0.915 178 S HN 0.925 nan 8.310 nan 0.000 0.575 179 D N -0.812 119.465 120.400 -0.205 0.000 3.076 179 D HA -0.179 4.461 4.640 0.000 0.000 0.218 179 D C 0.035 176.140 176.300 -0.324 0.000 1.156 179 D CA 1.685 55.516 54.000 -0.282 0.000 0.921 179 D CB -1.326 39.318 40.800 -0.260 0.000 1.113 179 D HN 0.820 nan 8.370 nan 0.000 0.418 180 L N -0.710 120.337 121.223 -0.294 0.000 2.465 180 L HA 0.461 4.801 4.340 0.000 0.000 0.257 180 L C -0.598 176.045 176.870 -0.378 0.000 0.988 180 L CA -1.041 53.655 54.840 -0.240 0.000 0.827 180 L CB 1.627 43.618 42.059 -0.113 0.000 1.397 180 L HN -0.234 nan 8.230 nan 0.000 0.410 181 Y N -0.147 119.947 120.300 -0.343 0.000 2.387 181 Y HA 0.575 5.125 4.550 0.000 0.000 0.330 181 Y C 0.298 175.870 175.900 -0.548 0.000 1.133 181 Y CA -0.336 57.426 58.100 -0.564 0.000 1.152 181 Y CB 2.154 40.002 38.460 -1.020 0.000 1.215 181 Y HN 0.358 nan 8.280 nan 0.000 0.466 182 T N 4.395 118.926 114.554 -0.038 0.000 2.893 182 T HA 0.655 5.005 4.350 0.000 0.000 0.293 182 T C -1.464 173.369 174.700 0.222 0.000 1.027 182 T CA -0.701 61.472 62.100 0.121 0.000 0.988 182 T CB 1.355 70.276 68.868 0.088 0.000 1.043 182 T HN 0.573 nan 8.240 nan 0.000 0.461 183 L N 2.034 123.433 121.223 0.293 0.000 2.415 183 L HA 0.896 5.236 4.340 0.000 0.000 0.256 183 L C -1.127 175.865 176.870 0.204 0.000 1.010 183 L CA -0.460 54.533 54.840 0.256 0.000 0.826 183 L CB 2.129 44.359 42.059 0.285 0.000 1.405 183 L HN 0.827 nan 8.230 nan 0.000 0.410 184 S N 1.213 117.056 115.700 0.238 0.000 2.564 184 S HA 0.777 5.247 4.470 0.000 0.000 0.274 184 S C -1.099 173.727 174.600 0.376 0.000 1.124 184 S CA -0.659 57.696 58.200 0.258 0.000 0.869 184 S CB 1.793 65.119 63.200 0.209 0.000 1.105 184 S HN 0.713 nan 8.310 nan 0.000 0.472 185 S N 0.755 116.662 115.700 0.345 0.000 2.548 185 S HA 0.832 5.302 4.470 0.000 0.000 0.286 185 S C -0.848 174.034 174.600 0.469 0.000 1.098 185 S CA -0.400 58.041 58.200 0.401 0.000 0.930 185 S CB 1.467 64.882 63.200 0.358 0.000 1.070 185 S HN 1.437 nan 8.310 nan 0.000 0.480 186 S N 2.204 118.129 115.700 0.374 0.000 2.513 186 S HA 0.838 5.308 4.470 0.000 0.000 0.299 186 S C -0.960 173.622 174.600 -0.031 0.000 1.087 186 S CA -0.703 57.618 58.200 0.203 0.000 1.012 186 S CB 1.549 64.894 63.200 0.242 0.000 1.044 186 S HN 0.905 nan 8.310 nan 0.000 0.485 187 V N 2.054 121.770 119.914 -0.331 0.000 2.709 187 V HA 0.768 4.888 4.120 0.000 0.000 0.308 187 V C -1.044 174.819 176.094 -0.385 0.000 1.062 187 V CA -0.049 61.924 62.300 -0.544 0.000 0.901 187 V CB 2.194 33.274 31.823 -1.239 0.000 1.003 187 V HN 1.145 nan 8.190 nan 0.000 0.425 188 T N 6.056 120.446 114.554 -0.273 0.000 2.841 188 T HA 0.795 5.145 4.350 0.000 0.000 0.283 188 T C -0.580 174.027 174.700 -0.156 0.000 1.000 188 T CA -0.269 61.724 62.100 -0.178 0.000 0.977 188 T CB 1.477 70.288 68.868 -0.095 0.000 0.979 188 T HN 1.192 nan 8.240 nan 0.000 0.446 189 V N -0.287 119.556 119.914 -0.118 0.000 3.181 189 V HA 0.858 4.978 4.120 0.000 0.000 0.307 189 V C 0.044 176.122 176.094 -0.026 0.000 1.310 189 V CA -1.365 60.892 62.300 -0.072 0.000 1.067 189 V CB 1.258 33.039 31.823 -0.070 0.000 1.081 189 V HN 0.903 nan 8.190 nan 0.000 0.453 190 T N -1.654 112.899 114.554 -0.001 0.000 2.910 190 T HA 0.339 4.689 4.350 0.000 0.000 0.293 190 T C 1.040 175.768 174.700 0.048 0.000 1.015 190 T CA 0.479 62.589 62.100 0.017 0.000 1.094 190 T CB 1.147 70.023 68.868 0.014 0.000 0.968 190 T HN 0.824 nan 8.240 nan 0.000 0.521 191 S N 1.509 117.239 115.700 0.050 0.000 2.400 191 S HA -0.144 4.326 4.470 0.000 0.000 0.232 191 S C 2.391 177.039 174.600 0.079 0.000 1.025 191 S CA 1.428 59.675 58.200 0.078 0.000 0.993 191 S CB -0.637 62.598 63.200 0.059 0.000 0.808 191 S HN 0.965 nan 8.310 nan 0.000 0.478 192 S N 1.226 116.957 115.700 0.050 0.000 2.383 192 S HA -0.119 4.351 4.470 0.000 0.000 0.227 192 S C 1.891 176.517 174.600 0.043 0.000 1.026 192 S CA 1.493 59.714 58.200 0.034 0.000 0.981 192 S CB -1.125 62.088 63.200 0.021 0.000 0.818 192 S HN 0.452 nan 8.310 nan 0.000 0.472 193 T N 0.549 115.142 114.554 0.066 0.000 2.555 193 T HA -0.133 4.217 4.350 0.000 0.000 0.264 193 T C 0.314 175.091 174.700 0.128 0.000 1.083 193 T CA 1.390 63.540 62.100 0.084 0.000 1.179 193 T CB -0.493 68.427 68.868 0.088 0.000 0.863 193 T HN 0.674 nan 8.240 nan 0.000 0.412 194 W N 3.804 125.093 121.300 -0.018 0.000 2.365 194 W HA 0.384 5.044 4.660 -0.000 0.000 0.316 194 W C -2.059 174.457 176.519 -0.005 0.000 1.164 194 W CA -2.352 54.986 57.345 -0.012 0.000 1.204 194 W CB 1.075 30.521 29.460 -0.022 0.000 1.213 194 W HN 0.033 nan 8.180 nan 0.000 0.539 195 P HA -0.021 nan 4.420 nan 0.000 0.261 195 P C 1.085 178.129 177.300 -0.427 0.000 1.352 195 P CA 0.658 63.076 63.100 -1.137 0.000 0.891 195 P CB 0.204 31.075 31.700 -1.381 0.000 1.383 196 S N -0.734 114.835 115.700 -0.218 0.000 2.382 196 S HA -0.118 4.352 4.470 0.000 0.000 0.228 196 S C 1.034 175.600 174.600 -0.057 0.000 1.027 196 S CA 0.638 58.770 58.200 -0.112 0.000 0.991 196 S CB -0.800 62.361 63.200 -0.064 0.000 0.823 196 S HN 0.257 nan 8.310 nan 0.000 0.469 197 Q N 1.534 121.327 119.800 -0.012 0.000 2.307 197 Q HA 0.491 4.831 4.340 0.000 0.000 0.262 197 Q C -0.824 175.231 176.000 0.093 0.000 0.961 197 Q CA -0.380 55.446 55.803 0.038 0.000 0.882 197 Q CB 1.762 30.534 28.738 0.058 0.000 1.264 197 Q HN 0.334 nan 8.270 nan 0.000 0.446 198 S N 3.043 118.795 115.700 0.087 0.000 2.549 198 S HA 0.281 4.751 4.470 0.000 0.000 0.283 198 S C -0.231 174.498 174.600 0.215 0.000 1.320 198 S CA -0.145 58.140 58.200 0.141 0.000 1.058 198 S CB 0.209 63.468 63.200 0.098 0.000 0.882 198 S HN 0.460 nan 8.310 nan 0.000 0.498 199 I N 3.779 124.541 120.570 0.319 0.000 2.498 199 I HA 0.354 4.524 4.170 0.000 0.000 0.290 199 I C -0.440 175.866 176.117 0.315 0.000 1.032 199 I CA -0.425 61.049 61.300 0.289 0.000 1.073 199 I CB 2.429 40.553 38.000 0.207 0.000 1.251 199 I HN 0.536 nan 8.210 nan 0.000 0.426 200 T N 4.044 118.794 114.554 0.326 0.000 2.912 200 T HA 0.216 4.566 4.350 0.000 0.000 0.299 200 T C -1.050 173.777 174.700 0.211 0.000 1.052 200 T CA -0.399 61.849 62.100 0.247 0.000 0.996 200 T CB 1.848 70.799 68.868 0.139 0.000 1.070 200 T HN 0.629 nan 8.240 nan 0.000 0.465 201 c N 3.809 122.403 118.600 -0.010 0.000 2.285 201 c HA 0.555 5.125 4.570 0.000 0.000 0.335 201 c C -0.141 173.764 174.090 -0.308 0.000 1.267 201 c CA -0.655 55.401 56.329 -0.455 0.000 1.762 201 c CB -1.617 40.580 42.510 -0.522 0.000 2.365 201 c HN 0.922 nan 8.230 nan 0.000 0.527 202 N N 4.272 122.759 118.700 -0.354 0.000 2.511 202 N HA 0.482 5.222 4.740 0.000 0.000 0.249 202 N C -1.256 174.105 175.510 -0.249 0.000 0.971 202 N CA -0.476 52.440 53.050 -0.222 0.000 0.938 202 N CB 1.699 40.098 38.487 -0.146 0.000 1.131 202 N HN 0.477 nan 8.380 nan 0.000 0.505 203 V N 1.862 121.650 119.914 -0.210 0.000 2.334 203 V HA 0.600 4.720 4.120 0.000 0.000 0.281 203 V C -0.024 175.981 176.094 -0.148 0.000 1.016 203 V CA -0.723 61.453 62.300 -0.206 0.000 0.832 203 V CB 1.020 32.706 31.823 -0.229 0.000 0.999 203 V HN 0.718 nan 8.190 nan 0.000 0.439 204 A N 3.659 126.401 122.820 -0.129 0.000 2.301 204 A HA 0.622 4.942 4.320 0.000 0.000 0.312 204 A C -0.216 177.339 177.584 -0.049 0.000 1.182 204 A CA -0.386 51.602 52.037 -0.082 0.000 0.826 204 A CB 0.327 19.280 19.000 -0.078 0.000 1.134 204 A HN 0.976 nan 8.150 nan 0.000 0.501 205 H N 4.341 123.322 119.070 -0.149 0.000 2.569 205 H HA 0.266 4.822 4.556 -0.000 0.000 0.247 205 H C -2.230 173.043 175.328 -0.092 0.000 1.346 205 H CA -1.835 54.123 56.048 -0.151 0.000 1.502 205 H CB 1.290 30.953 29.762 -0.166 0.000 1.512 205 H HN 0.407 nan 8.280 nan 0.000 0.502 206 P HA -0.194 nan 4.420 nan 0.000 0.217 206 P C 1.459 178.592 177.300 -0.279 0.000 1.151 206 P CA 1.849 64.830 63.100 -0.198 0.000 0.849 206 P CB 0.213 31.826 31.700 -0.144 0.000 0.787 207 A N -0.012 122.514 122.820 -0.490 0.000 1.908 207 A HA -0.197 4.123 4.320 0.000 0.000 0.218 207 A C 2.199 179.608 177.584 -0.293 0.000 1.181 207 A CA 2.471 54.261 52.037 -0.412 0.000 0.627 207 A CB -1.429 17.282 19.000 -0.480 0.000 0.818 207 A HN 0.376 nan 8.150 nan 0.000 0.445 208 S N -1.926 113.562 115.700 -0.353 0.000 2.577 208 S HA 0.270 4.740 4.470 0.000 0.000 0.219 208 S C 0.508 175.085 174.600 -0.038 0.000 0.962 208 S CA 0.718 58.881 58.200 -0.061 0.000 0.921 208 S CB -0.380 62.911 63.200 0.153 0.000 0.789 208 S HN 0.780 nan 8.310 nan 0.000 0.497 209 S N 1.559 117.207 115.700 -0.087 0.000 3.628 209 S HA -0.125 4.345 4.470 0.000 0.000 0.373 209 S C 0.257 174.844 174.600 -0.023 0.000 0.968 209 S CA 0.932 59.100 58.200 -0.053 0.000 1.215 209 S CB -2.448 60.729 63.200 -0.038 0.000 0.912 209 S HN 1.173 nan 8.310 nan 0.000 0.495 210 T N -1.666 112.882 114.554 -0.010 0.000 2.893 210 T HA 0.726 5.076 4.350 0.000 0.000 0.291 210 T C -0.849 173.842 174.700 -0.015 0.000 1.028 210 T CA -0.995 61.106 62.100 0.002 0.000 0.995 210 T CB 2.086 70.971 68.868 0.029 0.000 1.051 210 T HN 0.191 nan 8.240 nan 0.000 0.470 211 K N 2.582 122.966 120.400 -0.028 0.000 2.814 211 K HA 0.416 4.736 4.320 0.000 0.000 0.205 211 K C -0.905 175.666 176.600 -0.048 0.000 1.093 211 K CA -0.581 55.679 56.287 -0.045 0.000 1.035 211 K CB 1.689 34.163 32.500 -0.042 0.000 1.220 211 K HN 0.518 nan 8.250 nan 0.000 0.576 212 V N 1.510 121.387 119.914 -0.061 0.000 2.686 212 V HA 0.114 4.234 4.120 0.000 0.000 0.295 212 V C 0.073 176.127 176.094 -0.067 0.000 1.055 212 V CA -0.131 62.133 62.300 -0.059 0.000 1.050 212 V CB 0.951 32.730 31.823 -0.074 0.000 0.984 212 V HN 0.500 nan 8.190 nan 0.000 0.482 213 D N 3.785 124.160 120.400 -0.043 0.000 2.453 213 D HA 0.347 4.987 4.640 0.000 0.000 0.238 213 D C -0.291 176.002 176.300 -0.011 0.000 1.088 213 D CA -0.464 53.516 54.000 -0.033 0.000 0.854 213 D CB 1.363 42.155 40.800 -0.013 0.000 1.076 213 D HN 0.309 nan 8.370 nan 0.000 0.533 214 K N 1.910 122.301 120.400 -0.015 0.000 2.316 214 K HA 0.220 4.540 4.320 0.000 0.000 0.267 214 K C 0.090 176.737 176.600 0.078 0.000 1.025 214 K CA -0.565 55.739 56.287 0.027 0.000 0.896 214 K CB 2.352 34.861 32.500 0.014 0.000 1.124 214 K HN 0.253 nan 8.250 nan 0.000 0.451 215 K N 3.921 124.384 120.400 0.105 0.000 2.322 215 K HA 0.174 4.494 4.320 0.000 0.000 0.283 215 K C -0.036 176.687 176.600 0.205 0.000 1.042 215 K CA -0.535 55.847 56.287 0.158 0.000 0.958 215 K CB 0.578 33.159 32.500 0.135 0.000 0.984 215 K HN 0.357 nan 8.250 nan 0.000 0.473 216 I N 4.873 125.615 120.570 0.286 0.000 2.363 216 I HA 0.116 4.286 4.170 0.000 0.000 0.292 216 I C 0.395 176.816 176.117 0.508 0.000 1.075 216 I CA 0.242 61.741 61.300 0.331 0.000 1.333 216 I CB 0.480 38.614 38.000 0.224 0.000 1.415 216 I HN 0.649 nan 8.210 nan 0.000 0.502 217 E N 8.078 128.504 120.200 0.377 0.000 2.202 217 E HA 0.474 4.824 4.350 0.000 0.000 0.272 217 E C -2.113 174.705 176.600 0.364 0.000 0.951 217 E CA -1.472 55.113 56.400 0.308 0.000 0.813 217 E CB 2.146 31.939 29.700 0.155 0.000 1.151 217 E HN 0.334 nan 8.360 nan 0.000 0.398 218 P HA 0.221 nan 4.420 nan 0.000 0.277 218 P C -0.631 176.751 177.300 0.137 0.000 1.276 218 P CA -0.351 62.895 63.100 0.243 0.000 0.788 218 P CB 0.698 32.408 31.700 0.017 0.000 1.114 219 R N -0.486 120.083 120.500 0.115 0.000 3.256 219 R HA 0.505 4.845 4.340 0.000 0.000 0.263 219 R C 0.288 176.616 176.300 0.047 0.000 1.388 219 R CA -0.001 56.145 56.100 0.078 0.000 1.580 219 R CB -0.288 30.059 30.300 0.078 0.000 1.255 219 R HN 0.856 nan 8.270 nan 0.000 0.640 220 G N 2.557 111.376 108.800 0.032 0.000 2.638 220 G HA2 -0.166 3.794 3.960 0.000 0.000 0.269 220 G HA3 -0.166 3.794 3.960 0.000 0.000 0.269 220 G C -1.259 173.644 174.900 0.004 0.000 1.141 220 G CA -0.957 44.152 45.100 0.016 0.000 1.081 220 G HN 0.466 nan 8.290 nan 0.000 0.527 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.081 63.100 -0.031 0.000 0.800 221 P CB 0.000 31.659 31.700 -0.068 0.000 0.726