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 3nid_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 APVCXXXTGS SVTLGcLVKG DATA SEQUENCE YFPEPVTLTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVT SSTWPSQSIT DATA SEQUENCE cNVAHPASST KVDKKIEPR 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 -0.060 0.000 1.382 1 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 1 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 2 V N 4.236 124.031 119.914 -0.199 0.000 2.479 2 V HA 0.182 4.302 4.120 -0.000 0.000 0.281 2 V C 0.006 175.941 176.094 -0.264 0.000 1.031 2 V CA 0.593 62.697 62.300 -0.327 0.000 1.038 2 V CB 0.948 32.198 31.823 -0.955 0.000 0.981 2 V HN 0.595 nan 8.190 nan 0.000 0.478 3 Q N 4.022 123.820 119.800 -0.003 0.000 2.315 3 Q HA 0.519 4.859 4.340 -0.000 0.000 0.273 3 Q C -1.812 174.262 176.000 0.122 0.000 1.053 3 Q CA -0.938 54.875 55.803 0.017 0.000 0.817 3 Q CB 2.608 31.355 28.738 0.015 0.000 1.326 3 Q HN 0.507 nan 8.270 nan 0.000 0.423 4 L N 2.486 123.760 121.223 0.084 0.000 2.272 4 L HA 0.361 4.701 4.340 -0.000 0.000 0.289 4 L C -0.429 176.462 176.870 0.036 0.000 1.032 4 L CA 0.105 54.987 54.840 0.069 0.000 0.810 4 L CB 1.338 43.422 42.059 0.043 0.000 1.205 4 L HN 0.477 nan 8.230 nan 0.000 0.422 5 Q N 3.453 123.256 119.800 0.005 0.000 2.394 5 Q HA 0.421 4.761 4.340 -0.000 0.000 0.259 5 Q C -0.836 175.168 176.000 0.006 0.000 1.021 5 Q CA -0.373 55.435 55.803 0.008 0.000 0.805 5 Q CB 1.727 30.462 28.738 -0.006 0.000 1.226 5 Q HN 0.548 nan 8.270 nan 0.000 0.476 6 Q N 0.655 120.475 119.800 0.033 0.000 2.260 6 Q HA 0.368 4.708 4.340 -0.000 0.000 0.238 6 Q C -0.006 176.027 176.000 0.054 0.000 0.948 6 Q CA -0.547 55.291 55.803 0.059 0.000 0.895 6 Q CB 1.261 30.055 28.738 0.093 0.000 1.218 6 Q HN 0.625 nan 8.270 nan 0.000 0.470 7 S N -0.148 115.593 115.700 0.069 0.000 2.600 7 S HA 0.392 4.862 4.470 -0.000 0.000 0.265 7 S C 0.485 175.112 174.600 0.046 0.000 1.325 7 S CA -0.630 57.600 58.200 0.050 0.000 1.002 7 S CB 0.591 63.824 63.200 0.054 0.000 0.921 7 S HN 0.707 nan 8.310 nan 0.000 0.554 8 G N -0.305 108.514 108.800 0.032 0.000 2.651 8 G HA2 0.501 4.461 3.960 -0.000 0.000 0.260 8 G HA3 0.501 4.461 3.960 -0.000 0.000 0.260 8 G C 0.174 175.090 174.900 0.026 0.000 1.216 8 G CA -0.571 44.544 45.100 0.024 0.000 0.913 8 G HN 1.234 nan 8.290 nan 0.000 0.535 9 A N 0.082 122.914 122.820 0.020 0.000 2.567 9 A HA 0.344 4.664 4.320 -0.000 0.000 0.240 9 A C 0.501 178.098 177.584 0.021 0.000 1.053 9 A CA 0.390 52.441 52.037 0.022 0.000 0.755 9 A CB 0.077 19.082 19.000 0.010 0.000 0.978 9 A HN 0.545 nan 8.150 nan 0.000 0.507 10 E N 0.695 120.914 120.200 0.031 0.000 2.202 10 E HA 0.525 4.875 4.350 -0.000 0.000 0.272 10 E C -1.466 175.162 176.600 0.047 0.000 0.951 10 E CA -0.687 55.730 56.400 0.028 0.000 0.813 10 E CB 2.044 31.751 29.700 0.011 0.000 1.151 10 E HN 0.475 nan 8.360 nan 0.000 0.398 11 L N 3.329 124.584 121.223 0.053 0.000 2.492 11 L HA 0.232 4.572 4.340 -0.000 0.000 0.258 11 L C -1.040 175.892 176.870 0.104 0.000 1.028 11 L CA -0.605 54.290 54.840 0.091 0.000 0.900 11 L CB 1.246 43.349 42.059 0.074 0.000 1.191 11 L HN 0.316 nan 8.230 nan 0.000 0.459 12 V N 0.566 120.541 119.914 0.102 0.000 3.046 12 V HA 0.673 4.793 4.120 -0.000 0.000 0.316 12 V C -0.090 176.049 176.094 0.075 0.000 1.104 12 V CA -1.109 61.234 62.300 0.072 0.000 1.006 12 V CB 1.901 33.745 31.823 0.034 0.000 1.058 12 V HN 0.523 nan 8.190 nan 0.000 0.440 13 K N 2.164 122.591 120.400 0.045 0.000 2.126 13 K HA 0.485 4.805 4.320 -0.000 0.000 0.257 13 K C -2.553 174.056 176.600 0.015 0.000 1.007 13 K CA -1.644 54.658 56.287 0.025 0.000 0.928 13 K CB 0.804 33.310 32.500 0.010 0.000 1.013 13 K HN 0.630 nan 8.250 nan 0.000 0.473 14 P HA 0.051 nan 4.420 nan 0.000 0.276 14 P C 0.317 177.614 177.300 -0.005 0.000 1.235 14 P CA 0.243 63.344 63.100 0.002 0.000 0.772 14 P CB 1.073 32.770 31.700 -0.006 0.000 0.871 15 G N 1.779 110.576 108.800 -0.004 0.000 2.238 15 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.217 15 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.217 15 G C 0.390 175.282 174.900 -0.013 0.000 0.996 15 G CA 0.115 45.209 45.100 -0.010 0.000 0.632 15 G HN 0.846 nan 8.290 nan 0.000 0.503 16 A N -0.121 122.693 122.820 -0.011 0.000 2.275 16 A HA 0.888 5.208 4.320 -0.000 0.000 0.282 16 A C 0.639 178.207 177.584 -0.026 0.000 1.275 16 A CA 0.908 52.935 52.037 -0.017 0.000 0.842 16 A CB 0.686 19.680 19.000 -0.010 0.000 1.280 16 A HN 1.162 nan 8.150 nan 0.000 0.508 17 S N -2.291 113.388 115.700 -0.036 0.000 2.599 17 S HA 0.664 5.134 4.470 -0.000 0.000 0.294 17 S C -1.177 173.386 174.600 -0.062 0.000 1.094 17 S CA -0.479 57.689 58.200 -0.054 0.000 0.931 17 S CB 1.706 64.869 63.200 -0.062 0.000 1.093 17 S HN 1.273 nan 8.310 nan 0.000 0.488 18 V N 1.561 121.421 119.914 -0.090 0.000 2.888 18 V HA 0.627 4.747 4.120 -0.000 0.000 0.309 18 V C -1.576 174.436 176.094 -0.136 0.000 1.114 18 V CA -0.690 61.552 62.300 -0.098 0.000 0.940 18 V CB 2.032 33.797 31.823 -0.096 0.000 1.021 18 V HN 0.845 nan 8.190 nan 0.000 0.426 19 K N 6.378 126.715 120.400 -0.105 0.000 2.464 19 K HA 0.598 4.918 4.320 -0.000 0.000 0.252 19 K C -1.108 175.463 176.600 -0.048 0.000 1.000 19 K CA -0.550 55.679 56.287 -0.097 0.000 0.951 19 K CB 0.907 33.361 32.500 -0.077 0.000 1.183 19 K HN 0.705 nan 8.250 nan 0.000 0.445 20 L N 2.927 124.063 121.223 -0.146 0.000 2.371 20 L HA 0.316 4.656 4.340 -0.000 0.000 0.272 20 L C 0.453 177.343 176.870 0.033 0.000 1.124 20 L CA -0.471 54.311 54.840 -0.097 0.000 0.816 20 L CB 1.379 43.286 42.059 -0.254 0.000 1.129 20 L HN 0.659 nan 8.230 nan 0.000 0.448 21 S N 1.234 117.003 115.700 0.116 0.000 2.607 21 S HA 0.643 5.113 4.470 -0.000 0.000 0.303 21 S C -0.741 173.935 174.600 0.125 0.000 1.086 21 S CA -0.821 57.390 58.200 0.018 0.000 0.995 21 S CB 2.047 65.201 63.200 -0.077 0.000 1.084 21 S HN 0.756 nan 8.310 nan 0.000 0.507 22 c N 2.718 121.316 118.600 -0.002 0.000 2.781 22 c HA 0.654 5.224 4.570 -0.000 0.000 0.348 22 c C -0.453 173.558 174.090 -0.131 0.000 1.051 22 c CA -0.114 56.197 56.329 -0.030 0.000 1.347 22 c CB -0.297 42.151 42.510 -0.104 0.000 1.846 22 c HN 0.949 nan 8.230 nan 0.000 0.473 23 T N 5.126 119.609 114.554 -0.119 0.000 2.767 23 T HA 0.611 4.961 4.350 -0.000 0.000 0.288 23 T C 0.491 175.084 174.700 -0.178 0.000 0.963 23 T CA 0.032 62.038 62.100 -0.157 0.000 1.019 23 T CB 1.302 70.095 68.868 -0.124 0.000 0.923 23 T HN 1.096 nan 8.240 nan 0.000 0.468 24 A N 3.021 125.651 122.820 -0.315 0.000 2.425 24 A HA 0.582 4.902 4.320 -0.000 0.000 0.249 24 A C 0.510 177.791 177.584 -0.504 0.000 1.084 24 A CA -0.405 51.263 52.037 -0.614 0.000 0.781 24 A CB 0.345 18.512 19.000 -1.389 0.000 1.019 24 A HN 0.680 nan 8.150 nan 0.000 0.490 25 S N 0.939 116.447 115.700 -0.320 0.000 2.594 25 S HA 0.573 5.043 4.470 -0.000 0.000 0.296 25 S C 0.570 175.178 174.600 0.014 0.000 1.124 25 S CA 0.566 58.681 58.200 -0.142 0.000 1.011 25 S CB 0.769 63.938 63.200 -0.051 0.000 1.016 25 S HN 2.542 nan 8.310 nan 0.000 0.485 26 G N 3.062 111.856 108.800 -0.009 0.000 2.143 26 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.249 26 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.249 26 G C -0.174 174.853 174.900 0.212 0.000 0.981 26 G CA 0.780 45.930 45.100 0.084 0.000 0.665 26 G HN 1.740 nan 8.290 nan 0.000 0.528 27 F N -2.293 117.610 119.950 -0.078 0.000 2.807 27 F HA 0.703 5.230 4.527 -0.000 0.000 0.316 27 F C -1.052 174.708 175.800 -0.065 0.000 1.162 27 F CA -1.965 55.992 58.000 -0.072 0.000 0.910 27 F CB 0.495 39.441 39.000 -0.091 0.000 1.314 27 F HN 0.022 nan 8.300 nan 0.000 0.454 28 N N 1.742 120.439 118.700 -0.005 0.000 2.444 28 N HA 0.222 4.962 4.740 -0.000 0.000 0.271 28 N C 0.550 176.030 175.510 -0.050 0.000 1.069 28 N CA -0.333 52.656 53.050 -0.102 0.000 0.965 28 N CB 1.295 39.772 38.487 -0.017 0.000 1.092 28 N HN 0.880 nan 8.380 nan 0.000 0.476 29 I N 3.975 124.424 120.570 -0.202 0.000 2.423 29 I HA -0.177 3.993 4.170 -0.000 0.000 0.254 29 I C 2.086 178.213 176.117 0.017 0.000 1.151 29 I CA 1.279 62.533 61.300 -0.078 0.000 1.421 29 I CB -0.041 37.873 38.000 -0.144 0.000 1.079 29 I HN 0.654 nan 8.210 nan 0.000 0.431 30 K N 0.317 120.709 120.400 -0.013 0.000 2.281 30 K HA -0.218 4.102 4.320 -0.000 0.000 0.203 30 K C 1.525 178.107 176.600 -0.030 0.000 1.046 30 K CA 1.574 57.849 56.287 -0.019 0.000 0.938 30 K CB -0.097 32.390 32.500 -0.022 0.000 0.737 30 K HN 0.341 nan 8.250 nan 0.000 0.458 31 D N 0.265 120.673 120.400 0.015 0.000 2.144 31 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 31 D C 1.034 177.240 176.300 -0.158 0.000 0.984 31 D CA 1.543 55.526 54.000 -0.028 0.000 0.834 31 D CB 0.003 40.834 40.800 0.051 0.000 0.955 31 D HN 0.477 nan 8.370 nan 0.000 0.465 32 T N -3.649 110.817 114.554 -0.147 0.000 2.812 32 T HA 0.409 4.759 4.350 -0.000 0.000 0.294 32 T C -0.310 174.268 174.700 -0.203 0.000 1.159 32 T CA -0.947 60.984 62.100 -0.281 0.000 1.008 32 T CB 0.745 69.490 68.868 -0.206 0.000 1.289 32 T HN -0.038 nan 8.240 nan 0.000 0.514 33 Y N 0.119 120.295 120.300 -0.206 0.000 2.702 33 Y HA 0.391 4.941 4.550 -0.000 0.000 0.336 33 Y C 0.549 176.328 175.900 -0.202 0.000 1.235 33 Y CA -0.449 57.521 58.100 -0.216 0.000 1.492 33 Y CB 0.527 38.833 38.460 -0.256 0.000 1.308 33 Y HN 0.367 nan 8.280 nan 0.000 0.589 34 V N 4.200 124.073 119.914 -0.069 0.000 2.495 34 V HA 0.272 4.392 4.120 -0.000 0.000 0.298 34 V C -0.160 175.754 176.094 -0.299 0.000 1.031 34 V CA -0.909 61.306 62.300 -0.142 0.000 0.871 34 V CB 1.200 32.958 31.823 -0.108 0.000 0.988 34 V HN 0.734 nan 8.190 nan 0.000 0.432 35 H N 1.987 120.939 119.070 -0.197 0.000 2.651 35 H HA 0.448 5.004 4.556 -0.000 0.000 0.353 35 H C -1.492 173.589 175.328 -0.410 0.000 1.178 35 H CA -0.560 55.382 56.048 -0.177 0.000 1.224 35 H CB 2.135 31.886 29.762 -0.018 0.000 1.702 35 H HN 0.591 nan 8.280 nan 0.000 0.550 36 W N 0.720 121.947 121.300 -0.121 0.000 2.702 36 W HA 0.481 5.141 4.660 0.000 0.000 0.331 36 W C -0.905 175.531 176.519 -0.138 0.000 1.049 36 W CA -0.479 56.800 57.345 -0.111 0.000 1.230 36 W CB 1.768 31.151 29.460 -0.129 0.000 1.408 36 W HN 0.139 nan 8.180 nan 0.000 0.492 37 V N 3.100 123.171 119.914 0.262 0.000 2.709 37 V HA 0.409 4.529 4.120 -0.000 0.000 0.308 37 V C -0.594 175.688 176.094 0.313 0.000 1.062 37 V CA -1.543 60.907 62.300 0.251 0.000 0.901 37 V CB 1.947 33.943 31.823 0.288 0.000 1.003 37 V HN 0.405 nan 8.190 nan 0.000 0.425 38 K N 3.533 124.031 120.400 0.164 0.000 2.235 38 K HA 0.573 4.893 4.320 -0.000 0.000 0.266 38 K C -0.735 175.914 176.600 0.083 0.000 0.980 38 K CA -0.486 55.776 56.287 -0.042 0.000 0.849 38 K CB 1.469 33.931 32.500 -0.063 0.000 1.098 38 K HN 0.779 nan 8.250 nan 0.000 0.445 39 Q N 4.371 124.206 119.800 0.059 0.000 2.331 39 Q HA 0.345 4.685 4.340 -0.000 0.000 0.267 39 Q C -1.228 174.802 176.000 0.050 0.000 1.006 39 Q CA -0.781 55.100 55.803 0.131 0.000 0.818 39 Q CB 1.405 30.317 28.738 0.289 0.000 1.276 39 Q HN 0.571 nan 8.270 nan 0.000 0.450 40 R N 3.361 123.898 120.500 0.063 0.000 2.803 40 R HA 0.358 4.698 4.340 -0.000 0.000 0.276 40 R C -1.948 174.391 176.300 0.064 0.000 0.978 40 R CA -1.994 54.141 56.100 0.058 0.000 0.939 40 R CB 1.360 31.695 30.300 0.058 0.000 1.179 40 R HN 0.476 nan 8.270 nan 0.000 0.472 41 P HA -0.128 nan 4.420 nan 0.000 0.217 41 P C 0.273 177.602 177.300 0.048 0.000 1.150 41 P CA 1.282 64.415 63.100 0.055 0.000 0.832 41 P CB 0.396 32.131 31.700 0.058 0.000 0.787 42 E N -0.533 119.696 120.200 0.049 0.000 2.014 42 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 42 E C 2.032 178.659 176.600 0.045 0.000 0.980 42 E CA 0.917 57.343 56.400 0.043 0.000 0.807 42 E CB -0.379 29.346 29.700 0.041 0.000 0.770 42 E HN 0.167 nan 8.360 nan 0.000 0.451 43 Q N -0.172 119.660 119.800 0.053 0.000 2.378 43 Q HA 0.104 4.444 4.340 -0.000 0.000 0.205 43 Q C 0.814 176.855 176.000 0.069 0.000 0.954 43 Q CA 0.751 56.590 55.803 0.060 0.000 0.901 43 Q CB 0.476 29.255 28.738 0.069 0.000 0.981 43 Q HN 0.386 nan 8.270 nan 0.000 0.483 44 G N -0.052 108.788 108.800 0.068 0.000 2.498 44 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.245 44 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.245 44 G C -0.808 174.150 174.900 0.097 0.000 1.204 44 G CA -0.437 44.704 45.100 0.069 0.000 0.933 44 G HN 0.172 nan 8.290 nan 0.000 0.574 45 L N 1.252 122.538 121.223 0.104 0.000 2.292 45 L HA 0.630 4.970 4.340 -0.000 0.000 0.284 45 L C 0.246 177.234 176.870 0.195 0.000 1.065 45 L CA -0.272 54.658 54.840 0.151 0.000 0.806 45 L CB 1.338 43.479 42.059 0.136 0.000 1.175 45 L HN 0.618 nan 8.230 nan 0.000 0.431 46 E N 2.298 122.645 120.200 0.245 0.000 2.263 46 E HA 0.123 4.473 4.350 -0.000 0.000 0.268 46 E C -1.661 175.139 176.600 0.334 0.000 0.884 46 E CA -0.727 55.863 56.400 0.316 0.000 0.766 46 E CB 2.117 32.047 29.700 0.383 0.000 1.196 46 E HN 0.409 nan 8.360 nan 0.000 0.416 47 W N 5.276 126.678 121.300 0.169 0.000 2.368 47 W HA 0.209 4.869 4.660 -0.000 0.000 0.316 47 W C 0.039 176.607 176.519 0.082 0.000 1.375 47 W CA 0.041 57.456 57.345 0.117 0.000 1.261 47 W CB 0.358 29.882 29.460 0.106 0.000 1.298 47 W HN 0.666 nan 8.180 nan 0.000 0.539 48 I N 4.637 124.878 120.570 -0.549 0.000 2.385 48 I HA 0.262 4.432 4.170 -0.000 0.000 0.244 48 I C 1.497 177.088 176.117 -0.876 0.000 1.089 48 I CA 1.104 61.910 61.300 -0.824 0.000 1.410 48 I CB -0.514 37.050 38.000 -0.727 0.000 1.117 48 I HN 0.568 nan 8.210 nan 0.000 0.429 49 G N 0.464 108.454 108.800 -1.350 0.000 2.340 49 G HA2 0.449 4.409 3.960 -0.000 0.000 0.299 49 G HA3 0.449 4.409 3.960 -0.000 0.000 0.299 49 G C -1.558 172.834 174.900 -0.847 0.000 1.291 49 G CA -0.745 43.495 45.100 -1.433 0.000 0.841 49 G HN 0.252 nan 8.290 nan 0.000 0.500 50 R N -1.256 118.958 120.500 -0.477 0.000 2.817 50 R HA 0.865 5.205 4.340 -0.000 0.000 0.268 50 R C -1.793 174.347 176.300 -0.266 0.000 1.027 50 R CA -0.949 54.958 56.100 -0.322 0.000 0.928 50 R CB 2.030 32.076 30.300 -0.424 0.000 1.228 50 R HN 0.952 nan 8.270 nan 0.000 0.469 51 I N 0.724 121.198 120.570 -0.159 0.000 2.802 51 I HA 0.311 4.481 4.170 -0.000 0.000 0.298 51 I C -1.623 174.552 176.117 0.096 0.000 1.176 51 I CA -0.807 60.477 61.300 -0.027 0.000 1.025 51 I CB 2.539 40.542 38.000 0.004 0.000 1.243 51 I HN 0.762 nan 8.210 nan 0.000 0.424 52 D N 7.859 128.361 120.400 0.171 0.000 2.443 52 D HA 0.373 5.013 4.640 -0.000 0.000 0.221 52 D C -2.055 174.275 176.300 0.051 0.000 1.097 52 D CA -2.349 51.738 54.000 0.146 0.000 0.865 52 D CB 1.794 42.707 40.800 0.189 0.000 1.034 52 D HN 0.218 nan 8.370 nan 0.000 0.511 53 P HA -0.025 nan 4.420 nan 0.000 0.228 53 P C 0.945 178.238 177.300 -0.011 0.000 1.151 53 P CA 0.592 63.695 63.100 0.004 0.000 0.770 53 P CB 0.299 31.999 31.700 0.000 0.000 0.786 54 A N 0.930 123.741 122.820 -0.015 0.000 1.933 54 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 54 A C 1.760 179.337 177.584 -0.012 0.000 1.175 54 A CA 2.147 54.175 52.037 -0.013 0.000 0.628 54 A CB -1.021 17.970 19.000 -0.015 0.000 0.814 54 A HN 0.367 nan 8.150 nan 0.000 0.444 55 N N -4.301 114.390 118.700 -0.015 0.000 2.129 55 N HA 0.299 5.039 4.740 -0.000 0.000 0.222 55 N C 0.896 176.238 175.510 -0.280 0.000 1.303 55 N CA 1.083 54.083 53.050 -0.083 0.000 0.897 55 N CB 0.031 38.564 38.487 0.077 0.000 1.093 55 N HN 0.757 nan 8.380 nan 0.000 0.501 56 G N -0.719 107.986 108.800 -0.159 0.000 2.179 56 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 56 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 56 G C -0.684 174.112 174.900 -0.174 0.000 0.977 56 G CA 0.198 45.198 45.100 -0.166 0.000 0.641 56 G HN 0.340 nan 8.290 nan 0.000 0.533 57 Y N 2.020 122.352 120.300 0.053 0.000 2.425 57 Y HA 0.465 5.015 4.550 -0.000 0.000 0.331 57 Y C 1.405 177.322 175.900 0.029 0.000 1.157 57 Y CA 0.526 58.660 58.100 0.057 0.000 1.372 57 Y CB 0.901 39.408 38.460 0.078 0.000 1.253 57 Y HN 0.332 nan 8.280 nan 0.000 0.536 58 T N 1.198 115.847 114.554 0.157 0.000 2.924 58 T HA 0.754 5.104 4.350 -0.000 0.000 0.291 58 T C -0.886 173.764 174.700 -0.084 0.000 1.045 58 T CA -1.260 60.802 62.100 -0.063 0.000 1.015 58 T CB 2.293 71.052 68.868 -0.181 0.000 1.103 58 T HN 0.298 nan 8.240 nan 0.000 0.496 59 K N 0.905 121.141 120.400 -0.274 0.000 2.498 59 K HA 0.519 4.839 4.320 -0.000 0.000 0.254 59 K C -1.807 174.586 176.600 -0.344 0.000 0.933 59 K CA -0.569 55.665 56.287 -0.089 0.000 0.806 59 K CB 2.488 35.078 32.500 0.150 0.000 1.301 59 K HN 0.808 nan 8.250 nan 0.000 0.432 60 Y N -0.385 119.979 120.300 0.108 0.000 2.524 60 Y HA 0.167 4.717 4.550 0.000 0.000 0.347 60 Y C 0.185 176.220 175.900 0.225 0.000 1.005 60 Y CA -0.996 57.104 58.100 0.000 0.000 1.025 60 Y CB 1.520 40.002 38.460 0.037 0.000 1.275 60 Y HN 0.493 nan 8.280 nan 0.000 0.460 61 D N 3.995 124.653 120.400 0.431 0.000 2.458 61 D HA 0.046 4.686 4.640 -0.000 0.000 0.243 61 D C -1.595 174.933 176.300 0.379 0.000 1.146 61 D CA -1.489 52.820 54.000 0.514 0.000 0.877 61 D CB 1.450 42.622 40.800 0.620 0.000 1.176 61 D HN 0.261 nan 8.370 nan 0.000 0.461 62 P HA -0.124 nan 4.420 nan 0.000 0.223 62 P C 0.752 178.097 177.300 0.076 0.000 1.144 62 P CA 0.941 64.133 63.100 0.154 0.000 0.783 62 P CB 0.313 32.083 31.700 0.117 0.000 0.771 63 K N -1.031 119.397 120.400 0.047 0.000 2.211 63 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 63 K C 1.269 177.673 176.600 -0.327 0.000 1.050 63 K CA 1.119 57.303 56.287 -0.173 0.000 0.945 63 K CB -0.395 31.922 32.500 -0.305 0.000 0.732 63 K HN 0.198 nan 8.250 nan 0.000 0.451 64 F N 0.738 120.716 119.950 0.046 0.000 2.664 64 F HA 0.146 4.673 4.527 0.000 0.000 0.303 64 F C 0.520 176.256 175.800 -0.108 0.000 1.092 64 F CA -0.598 57.402 58.000 -0.000 0.000 1.305 64 F CB 0.133 39.158 39.000 0.043 0.000 1.054 64 F HN -0.145 nan 8.300 nan 0.000 0.565 65 Q N 0.649 120.457 119.800 0.013 0.000 2.255 65 Q HA 0.395 4.735 4.340 -0.000 0.000 0.280 65 Q C 1.103 177.044 176.000 -0.099 0.000 1.068 65 Q CA 1.251 56.987 55.803 -0.112 0.000 0.911 65 Q CB 0.475 29.183 28.738 -0.051 0.000 1.157 65 Q HN 0.530 nan 8.270 nan 0.000 0.380 66 G N 3.696 112.408 108.800 -0.147 0.000 2.611 66 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.208 66 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.208 66 G C 0.982 175.833 174.900 -0.082 0.000 1.201 66 G CA 0.288 45.329 45.100 -0.098 0.000 0.739 66 G HN 0.553 nan 8.290 nan 0.000 0.528 67 K N 0.951 121.327 120.400 -0.041 0.000 2.005 67 K HA 0.462 4.782 4.320 -0.000 0.000 0.206 67 K C 1.573 178.156 176.600 -0.028 0.000 1.044 67 K CA 0.918 57.206 56.287 0.002 0.000 0.942 67 K CB -0.078 32.480 32.500 0.097 0.000 0.727 67 K HN 0.634 nan 8.250 nan 0.000 0.439 68 A N 1.797 124.612 122.820 -0.008 0.000 2.362 68 A HA 0.270 4.590 4.320 -0.000 0.000 0.276 68 A C -0.578 176.933 177.584 -0.121 0.000 1.153 68 A CA 0.003 52.008 52.037 -0.053 0.000 0.813 68 A CB 0.530 19.541 19.000 0.018 0.000 1.081 68 A HN 0.147 nan 8.150 nan 0.000 0.507 69 T N 3.671 118.188 114.554 -0.061 0.000 2.847 69 T HA 0.481 4.831 4.350 -0.000 0.000 0.291 69 T C -0.323 174.406 174.700 0.049 0.000 0.998 69 T CA 0.006 62.124 62.100 0.029 0.000 0.967 69 T CB 0.495 69.341 68.868 -0.036 0.000 0.954 69 T HN 0.468 nan 8.240 nan 0.000 0.441 70 I N 4.100 124.780 120.570 0.182 0.000 2.321 70 I HA 0.462 4.632 4.170 -0.000 0.000 0.291 70 I C 0.872 177.042 176.117 0.088 0.000 0.998 70 I CA -0.500 60.833 61.300 0.055 0.000 1.227 70 I CB 1.379 39.386 38.000 0.011 0.000 1.368 70 I HN 0.680 nan 8.210 nan 0.000 0.466 71 T N 2.647 117.270 114.554 0.115 0.000 2.888 71 T HA 0.926 5.276 4.350 -0.000 0.000 0.288 71 T C -0.693 174.145 174.700 0.231 0.000 1.063 71 T CA -0.913 61.264 62.100 0.130 0.000 1.010 71 T CB 2.340 71.249 68.868 0.068 0.000 1.214 71 T HN 0.695 nan 8.240 nan 0.000 0.533 72 A N 0.407 123.341 122.820 0.190 0.000 2.549 72 A HA 0.708 5.028 4.320 -0.000 0.000 0.297 72 A C -1.838 175.845 177.584 0.165 0.000 1.061 72 A CA -0.716 51.435 52.037 0.191 0.000 0.690 72 A CB 1.928 20.981 19.000 0.088 0.000 1.287 72 A HN 0.880 nan 8.150 nan 0.000 0.402 73 D N 1.084 121.592 120.400 0.180 0.000 2.469 73 D HA 0.409 5.049 4.640 -0.000 0.000 0.251 73 D C 1.263 177.588 176.300 0.043 0.000 1.173 73 D CA 0.421 54.492 54.000 0.117 0.000 0.882 73 D CB 1.337 42.245 40.800 0.180 0.000 1.129 73 D HN 0.510 nan 8.370 nan 0.000 0.549 74 T N 0.109 114.670 114.554 0.011 0.000 2.915 74 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 74 T C 1.870 176.554 174.700 -0.026 0.000 1.071 74 T CA 1.261 63.349 62.100 -0.020 0.000 1.132 74 T CB -0.081 68.775 68.868 -0.021 0.000 0.878 74 T HN 0.225 nan 8.240 nan 0.000 0.479 75 S N 2.199 117.894 115.700 -0.009 0.000 2.370 75 S HA -0.144 4.326 4.470 -0.000 0.000 0.226 75 S C 2.153 176.742 174.600 -0.018 0.000 1.033 75 S CA 1.772 59.965 58.200 -0.012 0.000 1.011 75 S CB -0.688 62.512 63.200 -0.001 0.000 0.852 75 S HN 0.812 nan 8.310 nan 0.000 0.457 76 S N 0.092 115.789 115.700 -0.006 0.000 2.556 76 S HA 0.258 4.728 4.470 -0.000 0.000 0.216 76 S C 0.564 175.124 174.600 -0.067 0.000 0.970 76 S CA 0.387 58.576 58.200 -0.017 0.000 0.912 76 S CB -0.404 62.815 63.200 0.031 0.000 0.790 76 S HN 0.543 nan 8.310 nan 0.000 0.504 77 N N 0.971 119.618 118.700 -0.087 0.000 2.735 77 N HA -0.129 4.611 4.740 -0.000 0.000 0.248 77 N C -1.123 174.275 175.510 -0.186 0.000 1.083 77 N CA 1.228 54.184 53.050 -0.157 0.000 0.703 77 N CB -1.691 36.673 38.487 -0.205 0.000 1.005 77 N HN 0.611 nan 8.380 nan 0.000 0.550 78 T N -0.579 113.883 114.554 -0.152 0.000 2.900 78 T HA 0.836 5.186 4.350 -0.000 0.000 0.295 78 T C -0.364 174.178 174.700 -0.262 0.000 1.044 78 T CA -0.024 61.924 62.100 -0.254 0.000 0.995 78 T CB 2.007 70.663 68.868 -0.352 0.000 1.072 78 T HN 0.343 nan 8.240 nan 0.000 0.473 79 A N 2.109 124.764 122.820 -0.275 0.000 2.355 79 A HA 0.891 5.211 4.320 -0.000 0.000 0.324 79 A C -1.724 175.791 177.584 -0.115 0.000 1.117 79 A CA -0.688 51.305 52.037 -0.074 0.000 0.785 79 A CB 0.887 19.941 19.000 0.089 0.000 1.254 79 A HN 0.798 nan 8.150 nan 0.000 0.453 80 Y N -0.080 120.353 120.300 0.222 0.000 2.536 80 Y HA 0.659 5.209 4.550 0.000 0.000 0.347 80 Y C -0.482 175.266 175.900 -0.253 0.000 1.000 80 Y CA -0.931 57.197 58.100 0.046 0.000 1.051 80 Y CB 2.236 40.673 38.460 -0.038 0.000 1.259 80 Y HN 0.577 nan 8.280 nan 0.000 0.468 81 L N 2.669 123.582 121.223 -0.518 0.000 2.404 81 L HA 0.473 4.813 4.340 -0.000 0.000 0.272 81 L C -1.020 175.562 176.870 -0.479 0.000 0.980 81 L CA -0.546 53.794 54.840 -0.833 0.000 0.836 81 L CB 1.734 42.730 42.059 -1.773 0.000 1.238 81 L HN 0.735 nan 8.230 nan 0.000 0.408 82 Q N 4.681 124.302 119.800 -0.299 0.000 2.290 82 Q HA 0.645 4.985 4.340 -0.000 0.000 0.259 82 Q C -1.744 174.126 176.000 -0.216 0.000 0.941 82 Q CA -0.520 55.148 55.803 -0.224 0.000 0.912 82 Q CB 1.280 29.928 28.738 -0.151 0.000 1.244 82 Q HN 0.780 nan 8.270 nan 0.000 0.441 83 L N 3.380 124.474 121.223 -0.215 0.000 2.305 83 L HA 0.499 4.839 4.340 -0.000 0.000 0.284 83 L C -0.289 176.522 176.870 -0.099 0.000 1.013 83 L CA -0.643 54.104 54.840 -0.155 0.000 0.819 83 L CB 1.762 43.701 42.059 -0.200 0.000 1.227 83 L HN 0.722 nan 8.230 nan 0.000 0.417 84 S N 0.404 116.064 115.700 -0.066 0.000 2.681 84 S HA 0.522 4.992 4.470 -0.000 0.000 0.299 84 S C 0.158 174.741 174.600 -0.030 0.000 1.113 84 S CA -0.751 57.418 58.200 -0.051 0.000 1.013 84 S CB 1.667 64.835 63.200 -0.054 0.000 1.076 84 S HN 0.568 nan 8.310 nan 0.000 0.534 85 S N 0.472 116.156 115.700 -0.026 0.000 3.436 85 S HA -0.125 4.345 4.470 -0.000 0.000 0.393 85 S C 0.060 174.657 174.600 -0.005 0.000 0.914 85 S CA 0.115 58.305 58.200 -0.016 0.000 1.317 85 S CB -1.867 61.323 63.200 -0.017 0.000 0.920 85 S HN 0.625 nan 8.310 nan 0.000 0.564 86 L N 1.470 122.692 121.223 -0.002 0.000 2.439 86 L HA 0.407 4.747 4.340 -0.000 0.000 0.269 86 L C 1.002 177.885 176.870 0.021 0.000 1.179 86 L CA 0.266 55.114 54.840 0.014 0.000 0.828 86 L CB 0.696 42.763 42.059 0.013 0.000 1.106 86 L HN 0.396 nan 8.230 nan 0.000 0.467 87 T N -1.526 113.051 114.554 0.039 0.000 2.841 87 T HA 0.131 4.481 4.350 -0.000 0.000 0.296 87 T C 0.841 175.572 174.700 0.051 0.000 1.166 87 T CA -0.083 62.037 62.100 0.034 0.000 1.007 87 T CB 1.719 70.603 68.868 0.026 0.000 1.253 87 T HN 0.687 nan 8.240 nan 0.000 0.511 88 S N 0.659 116.382 115.700 0.039 0.000 2.387 88 S HA -0.203 4.267 4.470 -0.000 0.000 0.230 88 S C 1.314 175.954 174.600 0.066 0.000 1.035 88 S CA 1.574 59.802 58.200 0.047 0.000 1.014 88 S CB -0.608 62.606 63.200 0.024 0.000 0.836 88 S HN 0.747 nan 8.310 nan 0.000 0.466 89 E N 0.947 121.183 120.200 0.061 0.000 2.418 89 E HA -0.052 4.298 4.350 -0.000 0.000 0.197 89 E C 0.874 177.544 176.600 0.117 0.000 1.026 89 E CA 0.740 57.184 56.400 0.073 0.000 0.862 89 E CB -0.172 29.557 29.700 0.049 0.000 0.799 89 E HN 0.599 nan 8.360 nan 0.000 0.518 90 D N 0.782 121.265 120.400 0.138 0.000 2.363 90 D HA -0.037 4.603 4.640 -0.000 0.000 0.220 90 D C 0.165 176.623 176.300 0.263 0.000 0.994 90 D CA 0.568 54.702 54.000 0.224 0.000 0.890 90 D CB 0.012 40.921 40.800 0.183 0.000 0.906 90 D HN -0.051 nan 8.370 nan 0.000 0.530 91 T N 1.536 116.199 114.554 0.182 0.000 2.761 91 T HA 0.433 4.783 4.350 -0.000 0.000 0.287 91 T C 0.219 175.005 174.700 0.144 0.000 0.931 91 T CA 0.004 62.211 62.100 0.178 0.000 1.164 91 T CB 0.562 69.514 68.868 0.140 0.000 0.876 91 T HN 0.122 nan 8.240 nan 0.000 0.534 92 A N 3.436 126.345 122.820 0.148 0.000 2.511 92 A HA 0.703 5.023 4.320 -0.000 0.000 0.293 92 A C -1.241 176.310 177.584 -0.054 0.000 1.098 92 A CA -0.748 51.270 52.037 -0.031 0.000 0.643 92 A CB 0.940 19.786 19.000 -0.257 0.000 1.302 92 A HN 0.512 nan 8.150 nan 0.000 0.446 93 V N 0.698 120.522 119.914 -0.150 0.000 2.427 93 V HA 0.507 4.627 4.120 -0.000 0.000 0.286 93 V C -1.306 174.591 176.094 -0.329 0.000 1.034 93 V CA -0.142 62.069 62.300 -0.149 0.000 0.893 93 V CB 0.810 32.568 31.823 -0.108 0.000 0.982 93 V HN 0.654 nan 8.190 nan 0.000 0.452 94 Y N 3.959 124.180 120.300 -0.132 0.000 2.335 94 Y HA 0.635 5.185 4.550 -0.000 0.000 0.338 94 Y C -0.510 175.392 175.900 0.003 0.000 0.977 94 Y CA -0.610 57.527 58.100 0.063 0.000 1.114 94 Y CB 1.564 40.114 38.460 0.150 0.000 1.182 94 Y HN 0.533 nan 8.280 nan 0.000 0.463 95 Y N 1.811 122.367 120.300 0.426 0.000 2.409 95 Y HA 0.508 5.058 4.550 -0.000 0.000 0.343 95 Y C 0.039 175.815 175.900 -0.207 0.000 0.973 95 Y CA -1.376 56.845 58.100 0.201 0.000 1.064 95 Y CB 1.360 40.032 38.460 0.353 0.000 1.207 95 Y HN 0.721 nan 8.280 nan 0.000 0.452 96 c N 1.705 120.007 118.600 -0.496 0.000 2.365 96 c HA 0.958 5.528 4.570 -0.000 0.000 0.351 96 c C -0.382 173.387 174.090 -0.535 0.000 1.240 96 c CA -0.901 54.843 56.329 -0.975 0.000 2.062 96 c CB -0.004 41.735 42.510 -1.286 0.000 2.387 96 c HN 0.595 nan 8.230 nan 0.000 0.537 97 V N 3.863 123.439 119.914 -0.563 0.000 2.841 97 V HA 0.783 4.903 4.120 -0.000 0.000 0.310 97 V C -0.284 175.657 176.094 -0.254 0.000 1.090 97 V CA -0.566 61.369 62.300 -0.609 0.000 0.930 97 V CB 1.879 33.036 31.823 -1.109 0.000 1.014 97 V HN 1.122 nan 8.190 nan 0.000 0.425 98 R N 3.713 124.112 120.500 -0.168 0.000 2.771 98 R HA 0.773 5.113 4.340 -0.000 0.000 0.274 98 R C -3.143 173.139 176.300 -0.029 0.000 0.987 98 R CA -1.920 54.166 56.100 -0.024 0.000 0.908 98 R CB 2.278 32.554 30.300 -0.040 0.000 1.213 98 R HN 0.426 nan 8.270 nan 0.000 0.468 99 P HA 0.011 nan 4.420 nan 0.000 0.274 99 P C -0.294 176.937 177.300 -0.115 0.000 1.246 99 P CA -0.603 62.461 63.100 -0.060 0.000 0.795 99 P CB 0.942 32.645 31.700 0.006 0.000 1.006 100 L N 1.699 122.761 121.223 -0.269 0.000 2.117 100 L HA 0.021 4.361 4.340 -0.000 0.000 0.200 100 L C 1.823 178.486 176.870 -0.345 0.000 1.110 100 L CA 2.050 56.628 54.840 -0.437 0.000 0.774 100 L CB -1.298 40.296 42.059 -0.775 0.000 0.934 100 L HN 0.254 nan 8.230 nan 0.000 0.456 101 Y N -1.473 118.821 120.300 -0.009 0.000 2.569 101 Y HA 0.267 4.817 4.550 -0.000 0.000 0.278 101 Y C 0.617 176.570 175.900 0.089 0.000 1.130 101 Y CA -0.597 57.525 58.100 0.036 0.000 1.280 101 Y CB -0.775 37.703 38.460 0.030 0.000 1.379 101 Y HN 0.108 nan 8.280 nan 0.000 0.508 102 D N 0.310 120.860 120.400 0.251 0.000 2.487 102 D HA -0.121 4.519 4.640 -0.000 0.000 0.243 102 D C 0.653 177.112 176.300 0.264 0.000 1.154 102 D CA 0.408 54.558 54.000 0.249 0.000 0.876 102 D CB 0.432 41.352 40.800 0.199 0.000 1.161 102 D HN 0.106 nan 8.370 nan 0.000 0.478 103 Y N 3.041 123.368 120.300 0.045 0.000 2.241 103 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 103 Y C 1.238 177.078 175.900 -0.101 0.000 1.166 103 Y CA 1.332 59.343 58.100 -0.147 0.000 1.203 103 Y CB -0.332 37.868 38.460 -0.434 0.000 0.977 103 Y HN 0.574 nan 8.280 nan 0.000 0.529 104 Y N -1.574 118.920 120.300 0.322 0.000 2.458 104 Y HA 0.468 5.018 4.550 -0.000 0.000 0.256 104 Y C 1.266 177.224 175.900 0.098 0.000 1.159 104 Y CA -0.195 58.047 58.100 0.235 0.000 1.261 104 Y CB -0.295 38.254 38.460 0.147 0.000 1.119 104 Y HN -0.063 nan 8.280 nan 0.000 0.524 105 A N 0.485 123.417 122.820 0.187 0.000 2.257 105 A HA 0.655 4.975 4.320 -0.000 0.000 0.290 105 A C 0.186 177.749 177.584 -0.034 0.000 1.201 105 A CA -0.334 51.739 52.037 0.061 0.000 0.863 105 A CB 0.437 19.466 19.000 0.049 0.000 1.256 105 A HN 0.164 nan 8.150 nan 0.000 0.506 106 M N 1.060 120.625 119.600 -0.058 0.000 2.400 106 M HA 0.205 4.685 4.480 -0.000 0.000 0.241 106 M C -1.161 175.174 176.300 0.058 0.000 1.158 106 M CA -0.178 55.059 55.300 -0.107 0.000 0.613 106 M CB 0.597 33.137 32.600 -0.099 0.000 1.615 106 M HN 0.731 nan 8.290 nan 0.000 0.371 107 D N 0.061 120.432 120.400 -0.049 0.000 2.463 107 D HA 0.107 4.747 4.640 -0.000 0.000 0.237 107 D C -0.243 176.036 176.300 -0.035 0.000 1.013 107 D CA 1.064 55.009 54.000 -0.091 0.000 0.910 107 D CB 0.742 41.320 40.800 -0.369 0.000 1.080 107 D HN 0.260 nan 8.370 nan 0.000 0.498 108 Y N -0.274 120.051 120.300 0.041 0.000 2.331 108 Y HA 0.339 4.889 4.550 -0.000 0.000 0.338 108 Y C -0.514 175.403 175.900 0.028 0.000 0.992 108 Y CA -1.017 57.121 58.100 0.064 0.000 1.121 108 Y CB 0.944 39.343 38.460 -0.101 0.000 1.184 108 Y HN -0.216 nan 8.280 nan 0.000 0.469 109 W N 1.286 122.649 121.300 0.105 0.000 2.736 109 W HA 0.675 5.335 4.660 -0.000 0.000 0.335 109 W C 0.396 176.964 176.519 0.082 0.000 1.059 109 W CA -1.343 56.034 57.345 0.052 0.000 1.226 109 W CB 1.491 30.939 29.460 -0.020 0.000 1.416 109 W HN 0.704 nan 8.180 nan 0.000 0.505 110 G N 1.494 110.454 108.800 0.266 0.000 2.651 110 G HA2 0.177 4.137 3.960 -0.000 0.000 0.260 110 G HA3 0.177 4.137 3.960 -0.000 0.000 0.260 110 G C 0.740 175.834 174.900 0.323 0.000 1.216 110 G CA -0.336 44.888 45.100 0.206 0.000 0.913 110 G HN 0.542 nan 8.290 nan 0.000 0.535 111 Q N -0.250 119.679 119.800 0.215 0.000 2.435 111 Q HA 0.208 4.548 4.340 -0.000 0.000 0.207 111 Q C 0.818 176.944 176.000 0.210 0.000 0.956 111 Q CA 1.033 56.964 55.803 0.213 0.000 0.917 111 Q CB -0.279 28.532 28.738 0.121 0.000 0.997 111 Q HN 1.844 nan 8.270 nan 0.000 0.497 112 G N 0.481 109.338 108.800 0.095 0.000 2.907 112 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 112 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 112 G C -0.886 173.945 174.900 -0.115 0.000 1.115 112 G CA -0.242 44.677 45.100 -0.301 0.000 0.760 112 G HN 0.185 nan 8.290 nan 0.000 0.620 113 T N 1.515 116.026 114.554 -0.070 0.000 2.779 113 T HA 0.625 4.975 4.350 -0.000 0.000 0.280 113 T C 0.462 175.203 174.700 0.069 0.000 0.987 113 T CA 0.171 62.297 62.100 0.042 0.000 0.966 113 T CB 1.649 70.586 68.868 0.115 0.000 0.933 113 T HN 1.117 nan 8.240 nan 0.000 0.442 114 S N 2.806 118.540 115.700 0.056 0.000 2.489 114 S HA 0.507 4.977 4.470 -0.000 0.000 0.277 114 S C -0.251 174.420 174.600 0.118 0.000 1.230 114 S CA -0.576 57.672 58.200 0.081 0.000 1.053 114 S CB 0.118 63.346 63.200 0.048 0.000 0.955 114 S HN 0.482 nan 8.310 nan 0.000 0.488 115 V N 5.321 125.348 119.914 0.188 0.000 2.495 115 V HA 0.516 4.636 4.120 -0.000 0.000 0.298 115 V C -0.094 176.102 176.094 0.171 0.000 1.031 115 V CA -0.617 61.787 62.300 0.174 0.000 0.871 115 V CB 1.978 33.932 31.823 0.219 0.000 0.988 115 V HN 0.938 nan 8.190 nan 0.000 0.432 116 T N 4.089 118.731 114.554 0.147 0.000 2.841 116 T HA 0.530 4.880 4.350 -0.000 0.000 0.285 116 T C -0.537 174.270 174.700 0.178 0.000 0.991 116 T CA -0.411 61.796 62.100 0.178 0.000 0.966 116 T CB 1.636 70.627 68.868 0.206 0.000 0.962 116 T HN 0.317 nan 8.240 nan 0.000 0.438 117 V N 3.137 123.146 119.914 0.159 0.000 2.334 117 V HA 0.770 4.890 4.120 -0.000 0.000 0.281 117 V C 0.021 176.176 176.094 0.102 0.000 1.016 117 V CA -0.368 62.002 62.300 0.118 0.000 0.832 117 V CB 1.094 32.968 31.823 0.086 0.000 0.999 117 V HN 0.925 nan 8.190 nan 0.000 0.439 118 S N 2.830 118.584 115.700 0.090 0.000 2.565 118 S HA 0.450 4.920 4.470 -0.000 0.000 0.269 118 S C 0.515 175.053 174.600 -0.104 0.000 1.153 118 S CA -0.272 57.916 58.200 -0.020 0.000 0.835 118 S CB 2.398 65.582 63.200 -0.027 0.000 1.122 118 S HN 0.524 nan 8.310 nan 0.000 0.462 119 S N 1.403 116.993 115.700 -0.184 0.000 2.535 119 S HA 0.348 4.818 4.470 -0.000 0.000 0.214 119 S C 0.693 175.128 174.600 -0.276 0.000 0.980 119 S CA 0.250 58.348 58.200 -0.170 0.000 0.907 119 S CB 0.046 63.175 63.200 -0.118 0.000 0.790 119 S HN 0.964 nan 8.310 nan 0.000 0.510 120 A N 2.951 125.439 122.820 -0.554 0.000 2.545 120 A HA 0.183 4.503 4.320 -0.000 0.000 0.253 120 A C 0.544 177.837 177.584 -0.485 0.000 1.074 120 A CA 0.171 51.779 52.037 -0.714 0.000 0.760 120 A CB 0.146 18.306 19.000 -1.400 0.000 1.005 120 A HN 0.094 nan 8.150 nan 0.000 0.506 121 K N 1.776 122.075 120.400 -0.168 0.000 2.276 121 K HA 0.137 4.457 4.320 -0.000 0.000 0.259 121 K C 0.404 177.109 176.600 0.175 0.000 1.001 121 K CA 0.129 56.426 56.287 0.017 0.000 0.927 121 K CB 0.244 32.756 32.500 0.020 0.000 0.969 121 K HN 0.691 nan 8.250 nan 0.000 0.490 122 T N 2.828 117.529 114.554 0.245 0.000 2.758 122 T HA 0.049 4.399 4.350 -0.000 0.000 0.281 122 T C -0.094 174.752 174.700 0.243 0.000 0.963 122 T CA 0.492 62.774 62.100 0.304 0.000 1.201 122 T CB -0.225 68.764 68.868 0.201 0.000 0.906 122 T HN 0.321 nan 8.240 nan 0.000 0.528 123 T N 3.068 117.802 114.554 0.300 0.000 2.812 123 T HA 0.618 4.968 4.350 -0.000 0.000 0.282 123 T C 0.273 175.090 174.700 0.196 0.000 0.990 123 T CA -0.784 61.438 62.100 0.204 0.000 0.960 123 T CB 1.544 70.509 68.868 0.162 0.000 0.948 123 T HN 0.671 nan 8.240 nan 0.000 0.438 124 A N 5.199 128.100 122.820 0.134 0.000 2.425 124 A HA 0.609 4.929 4.320 -0.000 0.000 0.249 124 A C -2.033 175.550 177.584 -0.002 0.000 1.084 124 A CA -1.237 50.847 52.037 0.079 0.000 0.781 124 A CB -0.324 18.720 19.000 0.073 0.000 1.019 124 A HN 0.554 nan 8.150 nan 0.000 0.490 125 P HA 0.203 nan 4.420 nan 0.000 0.272 125 P C -0.566 176.664 177.300 -0.117 0.000 1.230 125 P CA -0.180 62.871 63.100 -0.081 0.000 0.788 125 P CB 0.779 32.342 31.700 -0.230 0.000 0.949 126 S N 0.322 115.924 115.700 -0.164 0.000 2.442 126 S HA 0.370 4.840 4.470 -0.000 0.000 0.297 126 S C -0.077 174.170 174.600 -0.589 0.000 1.131 126 S CA -0.646 57.324 58.200 -0.383 0.000 1.092 126 S CB 0.741 63.684 63.200 -0.428 0.000 0.998 126 S HN 0.186 nan 8.310 nan 0.000 0.478 127 V N 4.547 124.137 119.914 -0.540 0.000 2.347 127 V HA 0.403 4.523 4.120 -0.000 0.000 0.280 127 V C -1.305 174.560 176.094 -0.382 0.000 1.021 127 V CA -0.672 61.393 62.300 -0.392 0.000 0.847 127 V CB 0.039 31.730 31.823 -0.220 0.000 0.990 127 V HN 0.761 nan 8.190 nan 0.000 0.444 128 Y N 6.272 126.578 120.300 0.010 0.000 2.341 128 Y HA 0.569 5.119 4.550 -0.000 0.000 0.338 128 Y C -2.078 173.843 175.900 0.035 0.000 0.965 128 Y CA -3.285 54.831 58.100 0.026 0.000 1.108 128 Y CB 1.749 40.228 38.460 0.033 0.000 1.180 128 Y HN 0.435 nan 8.280 nan 0.000 0.458 129 P HA 0.285 nan 4.420 nan 0.000 0.274 129 P C -0.925 176.465 177.300 0.151 0.000 1.237 129 P CA -0.253 62.943 63.100 0.160 0.000 0.793 129 P CB 1.538 33.329 31.700 0.152 0.000 0.977 130 L N 1.043 122.345 121.223 0.131 0.000 2.454 130 L HA 0.524 4.864 4.340 -0.000 0.000 0.258 130 L C 0.243 177.133 176.870 0.033 0.000 1.025 130 L CA -0.746 54.147 54.840 0.088 0.000 0.901 130 L CB 1.300 43.414 42.059 0.093 0.000 1.210 130 L HN 0.349 nan 8.230 nan 0.000 0.457 131 A N 4.240 127.092 122.820 0.053 0.000 2.304 131 A HA 0.882 5.202 4.320 -0.000 0.000 0.301 131 A C -2.192 175.411 177.584 0.032 0.000 1.132 131 A CA -1.174 50.884 52.037 0.034 0.000 0.819 131 A CB 0.272 19.396 19.000 0.208 0.000 1.094 131 A HN 0.385 nan 8.150 nan 0.000 0.492 132 P HA 0.327 nan 4.420 nan 0.000 0.275 132 P C -0.464 176.877 177.300 0.068 0.000 1.266 132 P CA -0.262 62.854 63.100 0.027 0.000 0.793 132 P CB 0.391 32.101 31.700 0.016 0.000 1.074 133 V N -0.093 119.851 119.914 0.050 0.000 2.743 133 V HA 0.127 4.247 4.120 -0.000 0.000 0.301 133 V C 1.133 177.261 176.094 0.058 0.000 1.057 133 V CA -0.538 61.792 62.300 0.050 0.000 1.006 133 V CB 0.699 32.541 31.823 0.032 0.000 1.024 133 V HN 0.742 nan 8.190 nan 0.000 0.473 139 G N 0.910 109.729 108.800 0.032 0.000 2.525 139 G HA2 0.468 4.428 3.960 -0.000 0.000 0.287 139 G HA3 0.468 4.428 3.960 -0.000 0.000 0.287 139 G C 1.167 176.084 174.900 0.029 0.000 1.350 139 G CA 0.647 45.763 45.100 0.025 0.000 1.039 139 G HN 0.741 nan 8.290 nan 0.000 0.513 140 S N -1.816 113.897 115.700 0.022 0.000 2.470 140 S HA 0.177 4.647 4.470 -0.000 0.000 0.222 140 S C 0.997 175.610 174.600 0.022 0.000 1.024 140 S CA 0.260 58.474 58.200 0.023 0.000 0.931 140 S CB 0.133 63.343 63.200 0.016 0.000 0.791 140 S HN 0.304 nan 8.310 nan 0.000 0.513 141 S N 1.275 116.984 115.700 0.015 0.000 2.480 141 S HA 0.685 5.155 4.470 -0.000 0.000 0.286 141 S C -0.689 173.915 174.600 0.006 0.000 1.180 141 S CA -0.582 57.623 58.200 0.007 0.000 1.075 141 S CB 1.759 64.959 63.200 -0.000 0.000 0.996 141 S HN 0.350 nan 8.310 nan 0.000 0.487 142 V N 3.213 123.124 119.914 -0.005 0.000 2.864 142 V HA 0.792 4.912 4.120 -0.000 0.000 0.314 142 V C -0.804 175.237 176.094 -0.089 0.000 1.073 142 V CA -0.163 62.124 62.300 -0.022 0.000 0.956 142 V CB 2.458 34.296 31.823 0.025 0.000 1.023 142 V HN 0.926 nan 8.190 nan 0.000 0.435 143 T N 6.596 121.075 114.554 -0.125 0.000 2.971 143 T HA 0.606 4.956 4.350 -0.000 0.000 0.304 143 T C -0.800 173.763 174.700 -0.229 0.000 1.038 143 T CA -0.288 61.716 62.100 -0.161 0.000 1.007 143 T CB 1.234 70.054 68.868 -0.080 0.000 1.055 143 T HN 0.546 nan 8.240 nan 0.000 0.451 144 L N 1.301 122.340 121.223 -0.308 0.000 2.260 144 L HA 1.016 5.356 4.340 -0.000 0.000 0.265 144 L C 0.655 177.452 176.870 -0.122 0.000 1.015 144 L CA -1.094 53.562 54.840 -0.308 0.000 0.826 144 L CB 1.817 43.571 42.059 -0.508 0.000 1.373 144 L HN 0.814 nan 8.230 nan 0.000 0.450 145 G N -1.254 107.576 108.800 0.050 0.000 2.682 145 G HA2 0.547 4.507 3.960 -0.000 0.000 0.290 145 G HA3 0.547 4.507 3.960 -0.000 0.000 0.290 145 G C -2.323 172.805 174.900 0.380 0.000 1.425 145 G CA -0.367 44.880 45.100 0.245 0.000 0.807 145 G HN 0.635 nan 8.290 nan 0.000 0.482 146 c N 0.233 119.031 118.600 0.331 0.000 2.752 146 c HA 0.686 5.256 4.570 -0.000 0.000 0.360 146 c C -1.345 172.827 174.090 0.137 0.000 1.081 146 c CA -0.671 55.758 56.329 0.166 0.000 1.272 146 c CB 0.394 42.873 42.510 -0.052 0.000 1.754 146 c HN 0.852 nan 8.230 nan 0.000 0.483 147 L N 6.838 128.140 121.223 0.131 0.000 2.298 147 L HA 0.728 5.068 4.340 -0.000 0.000 0.284 147 L C -0.620 176.296 176.870 0.076 0.000 1.013 147 L CA 0.030 54.958 54.840 0.147 0.000 0.824 147 L CB 1.594 43.786 42.059 0.222 0.000 1.221 147 L HN 0.532 nan 8.230 nan 0.000 0.418 148 V N 5.318 125.271 119.914 0.067 0.000 2.318 148 V HA 0.439 4.559 4.120 -0.000 0.000 0.271 148 V C -0.002 176.190 176.094 0.164 0.000 1.030 148 V CA -0.647 61.664 62.300 0.019 0.000 0.844 148 V CB 0.838 32.628 31.823 -0.055 0.000 1.015 148 V HN 0.706 nan 8.190 nan 0.000 0.460 149 K N 3.246 123.707 120.400 0.102 0.000 2.292 149 K HA 0.650 4.970 4.320 -0.000 0.000 0.257 149 K C 0.573 177.257 176.600 0.141 0.000 0.940 149 K CA 0.185 56.566 56.287 0.158 0.000 0.811 149 K CB 1.552 34.176 32.500 0.207 0.000 1.120 149 K HN 0.927 nan 8.250 nan 0.000 0.428 150 G N 3.489 112.358 108.800 0.114 0.000 2.291 150 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.271 150 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.271 150 G C -0.884 174.081 174.900 0.108 0.000 1.099 150 G CA 0.581 45.719 45.100 0.063 0.000 0.919 150 G HN 0.623 nan 8.290 nan 0.000 0.496 151 Y N -1.835 118.493 120.300 0.047 0.000 2.487 151 Y HA 0.883 5.433 4.550 -0.000 0.000 0.337 151 Y C -0.450 175.611 175.900 0.269 0.000 1.076 151 Y CA -2.858 55.240 58.100 -0.004 0.000 1.115 151 Y CB 1.635 39.897 38.460 -0.330 0.000 1.235 151 Y HN 0.424 nan 8.280 nan 0.000 0.468 152 F N 3.955 124.048 119.950 0.239 0.000 2.635 152 F HA 0.631 5.158 4.527 0.000 0.000 0.314 152 F C -2.938 173.092 175.800 0.384 0.000 1.119 152 F CA -2.194 55.995 58.000 0.315 0.000 1.000 152 F CB 2.372 41.478 39.000 0.176 0.000 1.278 152 F HN 0.433 nan 8.300 nan 0.000 0.446 153 P HA 0.246 nan 4.420 nan 0.000 0.306 153 P C -0.931 176.316 177.300 -0.088 0.000 1.309 153 P CA -0.246 62.406 63.100 -0.747 0.000 0.759 153 P CB 1.050 32.272 31.700 -0.797 0.000 1.314 154 E N -0.070 119.921 120.200 -0.349 0.000 2.391 154 E HA 0.221 4.571 4.350 -0.000 0.000 0.255 154 E C -1.720 174.812 176.600 -0.114 0.000 1.187 154 E CA -1.126 55.152 56.400 -0.203 0.000 0.941 154 E CB -0.257 29.164 29.700 -0.465 0.000 1.010 154 E HN 0.457 nan 8.360 nan 0.000 0.458 155 P HA 0.257 nan 4.420 nan 0.000 0.289 155 P C -1.205 176.085 177.300 -0.016 0.000 1.300 155 P CA -0.553 62.522 63.100 -0.042 0.000 0.828 155 P CB 0.899 32.563 31.700 -0.060 0.000 1.235 156 V N -3.409 116.454 119.914 -0.085 0.000 2.656 156 V HA 0.692 4.812 4.120 -0.000 0.000 0.307 156 V C -0.181 175.843 176.094 -0.118 0.000 1.051 156 V CA -0.702 61.501 62.300 -0.161 0.000 0.893 156 V CB 0.908 32.474 31.823 -0.430 0.000 0.999 156 V HN 0.714 nan 8.190 nan 0.000 0.426 157 T N 3.094 117.584 114.554 -0.107 0.000 2.728 157 T HA 0.694 5.044 4.350 -0.000 0.000 0.296 157 T C -0.575 174.052 174.700 -0.122 0.000 0.940 157 T CA -0.344 61.701 62.100 -0.092 0.000 1.013 157 T CB 1.053 69.875 68.868 -0.075 0.000 0.912 157 T HN 0.893 nan 8.240 nan 0.000 0.484 158 L N 4.434 125.586 121.223 -0.119 0.000 2.333 158 L HA 0.731 5.071 4.340 -0.000 0.000 0.280 158 L C 0.023 176.789 176.870 -0.173 0.000 1.004 158 L CA -0.220 54.511 54.840 -0.182 0.000 0.820 158 L CB 1.768 43.724 42.059 -0.170 0.000 1.247 158 L HN 1.116 nan 8.230 nan 0.000 0.416 159 T N -0.707 113.691 114.554 -0.261 0.000 2.865 159 T HA 0.589 4.939 4.350 -0.000 0.000 0.294 159 T C -1.455 173.034 174.700 -0.352 0.000 1.119 159 T CA -0.688 61.309 62.100 -0.171 0.000 1.007 159 T CB 1.213 70.045 68.868 -0.059 0.000 1.225 159 T HN 0.466 nan 8.240 nan 0.000 0.515 160 W N 0.884 122.171 121.300 -0.021 0.000 2.600 160 W HA 0.579 5.239 4.660 -0.000 0.000 0.325 160 W C -0.064 176.452 176.519 -0.005 0.000 1.034 160 W CA -0.500 56.838 57.345 -0.013 0.000 1.226 160 W CB 0.859 30.307 29.460 -0.020 0.000 1.379 160 W HN 0.805 nan 8.180 nan 0.000 0.466 161 N N 2.185 121.003 118.700 0.196 0.000 2.714 161 N HA -0.232 4.508 4.740 -0.000 0.000 0.253 161 N C 0.007 175.563 175.510 0.075 0.000 1.024 161 N CA 1.625 54.749 53.050 0.125 0.000 0.726 161 N CB -1.619 36.951 38.487 0.138 0.000 0.908 161 N HN 0.580 nan 8.380 nan 0.000 0.542 162 S N -2.228 113.495 115.700 0.039 0.000 3.682 162 S HA -0.134 4.336 4.470 -0.000 0.000 0.354 162 S C 1.274 175.890 174.600 0.027 0.000 1.034 162 S CA 1.813 60.023 58.200 0.016 0.000 1.084 162 S CB -1.624 61.584 63.200 0.014 0.000 0.903 162 S HN 1.622 nan 8.310 nan 0.000 0.470 163 G N -0.454 108.374 108.800 0.046 0.000 2.153 163 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.252 163 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.252 163 G C 0.895 175.830 174.900 0.059 0.000 0.994 163 G CA 1.086 46.218 45.100 0.054 0.000 0.698 163 G HN 0.995 nan 8.290 nan 0.000 0.521 164 S N -1.296 114.446 115.700 0.070 0.000 2.362 164 S HA 0.211 4.681 4.470 -0.000 0.000 0.221 164 S C 1.228 175.860 174.600 0.054 0.000 1.032 164 S CA 1.076 59.308 58.200 0.054 0.000 0.973 164 S CB -0.095 63.138 63.200 0.054 0.000 0.849 164 S HN 0.937 nan 8.310 nan 0.000 0.465 165 L N 2.830 124.103 121.223 0.084 0.000 2.342 165 L HA 0.398 4.738 4.340 -0.000 0.000 0.285 165 L C 0.686 177.583 176.870 0.045 0.000 1.095 165 L CA 0.395 55.262 54.840 0.044 0.000 0.843 165 L CB 0.876 42.955 42.059 0.033 0.000 1.201 165 L HN 0.314 nan 8.230 nan 0.000 0.445 166 S N 0.755 116.453 115.700 -0.003 0.000 2.619 166 S HA 0.196 4.666 4.470 -0.000 0.000 0.238 166 S C 0.814 175.369 174.600 -0.075 0.000 1.068 166 S CA 0.109 58.302 58.200 -0.011 0.000 0.926 166 S CB -0.119 63.082 63.200 0.002 0.000 0.864 166 S HN 0.551 nan 8.310 nan 0.000 0.493 167 S N 1.078 116.728 115.700 -0.085 0.000 2.565 167 S HA 0.492 4.962 4.470 -0.000 0.000 0.276 167 S C 1.169 175.671 174.600 -0.163 0.000 1.326 167 S CA 0.606 58.740 58.200 -0.109 0.000 1.045 167 S CB 0.125 63.279 63.200 -0.076 0.000 0.918 167 S HN 1.588 nan 8.310 nan 0.000 0.505 168 G N 2.277 110.960 108.800 -0.195 0.000 2.221 168 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.265 168 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.265 168 G C -0.165 174.534 174.900 -0.334 0.000 1.041 168 G CA 0.277 45.238 45.100 -0.232 0.000 0.807 168 G HN 0.931 nan 8.290 nan 0.000 0.502 169 V N 0.997 120.663 119.914 -0.414 0.000 2.628 169 V HA 0.686 4.806 4.120 -0.000 0.000 0.306 169 V C -0.249 175.530 176.094 -0.526 0.000 1.045 169 V CA -1.052 61.023 62.300 -0.375 0.000 0.905 169 V CB 2.018 33.716 31.823 -0.210 0.000 0.997 169 V HN 0.376 nan 8.190 nan 0.000 0.436 170 H N 1.700 120.703 119.070 -0.111 0.000 3.078 170 H HA 0.363 4.919 4.556 -0.000 0.000 0.319 170 H C -0.645 174.504 175.328 -0.298 0.000 0.995 170 H CA -0.374 55.510 56.048 -0.274 0.000 1.417 170 H CB 1.938 31.467 29.762 -0.387 0.000 1.598 170 H HN 0.549 nan 8.280 nan 0.000 0.515 171 T N 4.734 119.214 114.554 -0.123 0.000 2.744 171 T HA 0.305 4.655 4.350 -0.000 0.000 0.291 171 T C 0.274 174.883 174.700 -0.152 0.000 0.957 171 T CA -0.365 61.716 62.100 -0.032 0.000 1.002 171 T CB 0.111 69.008 68.868 0.048 0.000 0.919 171 T HN 0.162 nan 8.240 nan 0.000 0.468 172 F N 3.953 123.975 119.950 0.120 0.000 2.385 172 F HA 0.391 4.918 4.527 0.000 0.000 0.336 172 F C -1.714 174.140 175.800 0.090 0.000 1.100 172 F CA -2.605 55.453 58.000 0.096 0.000 1.116 172 F CB 0.287 39.339 39.000 0.086 0.000 1.166 172 F HN 0.337 nan 8.300 nan 0.000 0.511 173 P HA 0.028 nan 4.420 nan 0.000 0.264 173 P C -0.728 176.691 177.300 0.199 0.000 1.183 173 P CA -0.098 63.107 63.100 0.176 0.000 0.763 173 P CB 0.281 32.071 31.700 0.149 0.000 0.807 174 A N 3.402 126.332 122.820 0.184 0.000 2.531 174 A HA 0.290 4.610 4.320 -0.000 0.000 0.236 174 A C -0.005 177.718 177.584 0.231 0.000 1.062 174 A CA 0.118 52.292 52.037 0.229 0.000 0.760 174 A CB -0.072 19.058 19.000 0.217 0.000 0.995 174 A HN 0.387 nan 8.150 nan 0.000 0.501 175 V N 3.219 123.263 119.914 0.217 0.000 2.555 175 V HA 0.362 4.482 4.120 -0.000 0.000 0.302 175 V C -0.285 175.872 176.094 0.105 0.000 1.038 175 V CA -0.668 61.727 62.300 0.159 0.000 0.887 175 V CB 1.516 33.392 31.823 0.089 0.000 0.991 175 V HN 0.825 nan 8.190 nan 0.000 0.434 176 L N 4.162 125.391 121.223 0.011 0.000 2.281 176 L HA 0.620 4.960 4.340 -0.000 0.000 0.285 176 L C -0.292 176.486 176.870 -0.153 0.000 1.074 176 L CA 0.340 55.025 54.840 -0.258 0.000 0.817 176 L CB 1.084 42.935 42.059 -0.347 0.000 1.168 176 L HN 0.807 nan 8.230 nan 0.000 0.434 177 Q N 3.577 123.276 119.800 -0.168 0.000 2.337 177 Q HA 0.444 4.784 4.340 -0.000 0.000 0.260 177 Q C -0.326 175.606 176.000 -0.113 0.000 0.982 177 Q CA 0.216 55.958 55.803 -0.103 0.000 0.734 177 Q CB 1.140 29.843 28.738 -0.057 0.000 1.272 177 Q HN 0.826 nan 8.270 nan 0.000 0.461 178 S N 3.773 119.410 115.700 -0.106 0.000 3.625 178 S HA -0.199 4.271 4.470 -0.000 0.000 0.426 178 S C -0.015 174.502 174.600 -0.138 0.000 0.884 178 S CA 0.910 59.049 58.200 -0.101 0.000 1.322 178 S CB -1.731 61.427 63.200 -0.071 0.000 0.905 178 S HN 0.955 nan 8.310 nan 0.000 0.586 179 D N -1.216 119.076 120.400 -0.180 0.000 2.554 179 D HA -0.202 4.438 4.640 -0.000 0.000 0.178 179 D C 0.240 176.379 176.300 -0.268 0.000 1.054 179 D CA 2.065 55.922 54.000 -0.238 0.000 1.052 179 D CB -1.024 39.641 40.800 -0.226 0.000 1.112 179 D HN 0.810 nan 8.370 nan 0.000 0.448 180 L N -0.452 120.631 121.223 -0.233 0.000 2.323 180 L HA 0.524 4.864 4.340 -0.000 0.000 0.265 180 L C -0.168 176.492 176.870 -0.350 0.000 1.012 180 L CA -1.052 53.676 54.840 -0.186 0.000 0.820 180 L CB 1.330 43.341 42.059 -0.080 0.000 1.334 180 L HN -0.217 nan 8.230 nan 0.000 0.427 181 Y N -0.349 119.738 120.300 -0.355 0.000 2.376 181 Y HA 0.529 5.079 4.550 0.000 0.000 0.325 181 Y C 0.288 175.876 175.900 -0.521 0.000 1.199 181 Y CA -0.295 57.467 58.100 -0.564 0.000 1.206 181 Y CB 2.026 39.863 38.460 -1.039 0.000 1.229 181 Y HN 0.381 nan 8.280 nan 0.000 0.480 182 T N 3.921 118.464 114.554 -0.019 0.000 2.912 182 T HA 0.620 4.970 4.350 -0.000 0.000 0.299 182 T C -1.575 173.274 174.700 0.249 0.000 1.052 182 T CA -0.692 61.497 62.100 0.148 0.000 0.996 182 T CB 1.318 70.245 68.868 0.098 0.000 1.070 182 T HN 0.575 nan 8.240 nan 0.000 0.465 183 L N 2.160 123.572 121.223 0.315 0.000 2.424 183 L HA 0.913 5.253 4.340 -0.000 0.000 0.258 183 L C -1.044 175.953 176.870 0.212 0.000 0.995 183 L CA -0.442 54.560 54.840 0.269 0.000 0.821 183 L CB 2.133 44.367 42.059 0.292 0.000 1.383 183 L HN 0.804 nan 8.230 nan 0.000 0.410 184 S N 1.359 117.206 115.700 0.245 0.000 2.564 184 S HA 0.803 5.273 4.470 -0.000 0.000 0.274 184 S C -1.091 173.749 174.600 0.399 0.000 1.124 184 S CA -0.609 57.746 58.200 0.259 0.000 0.869 184 S CB 1.841 65.152 63.200 0.186 0.000 1.105 184 S HN 0.760 nan 8.310 nan 0.000 0.472 185 S N 0.982 116.909 115.700 0.379 0.000 2.575 185 S HA 0.745 5.215 4.470 -0.000 0.000 0.278 185 S C -0.775 174.137 174.600 0.520 0.000 1.139 185 S CA -0.386 58.089 58.200 0.458 0.000 0.954 185 S CB 1.298 64.751 63.200 0.421 0.000 1.054 185 S HN 1.443 nan 8.310 nan 0.000 0.483 186 S N 2.895 118.836 115.700 0.402 0.000 2.537 186 S HA 0.861 5.331 4.470 -0.000 0.000 0.301 186 S C -0.773 173.769 174.600 -0.097 0.000 1.092 186 S CA -0.691 57.625 58.200 0.194 0.000 1.048 186 S CB 1.615 64.960 63.200 0.242 0.000 1.053 186 S HN 1.023 nan 8.310 nan 0.000 0.501 187 V N 1.902 121.583 119.914 -0.388 0.000 2.760 187 V HA 0.740 4.860 4.120 -0.000 0.000 0.309 187 V C -1.125 174.734 176.094 -0.391 0.000 1.077 187 V CA -0.104 61.837 62.300 -0.599 0.000 0.910 187 V CB 2.191 33.239 31.823 -1.290 0.000 1.008 187 V HN 1.148 nan 8.190 nan 0.000 0.424 188 T N 6.242 120.628 114.554 -0.280 0.000 2.812 188 T HA 0.759 5.109 4.350 -0.000 0.000 0.282 188 T C -0.505 174.102 174.700 -0.155 0.000 0.990 188 T CA -0.277 61.715 62.100 -0.179 0.000 0.960 188 T CB 1.394 70.205 68.868 -0.094 0.000 0.948 188 T HN 1.185 nan 8.240 nan 0.000 0.438 189 V N -0.007 119.835 119.914 -0.120 0.000 3.165 189 V HA 0.881 5.001 4.120 -0.000 0.000 0.309 189 V C 0.108 176.188 176.094 -0.023 0.000 1.267 189 V CA -1.340 60.919 62.300 -0.069 0.000 1.067 189 V CB 1.323 33.111 31.823 -0.060 0.000 1.082 189 V HN 0.886 nan 8.190 nan 0.000 0.451 190 T N -1.431 113.124 114.554 0.002 0.000 2.904 190 T HA 0.323 4.673 4.350 -0.000 0.000 0.290 190 T C 0.936 175.670 174.700 0.056 0.000 1.018 190 T CA 0.377 62.490 62.100 0.022 0.000 1.075 190 T CB 1.082 69.961 68.868 0.018 0.000 0.986 190 T HN 0.843 nan 8.240 nan 0.000 0.523 191 S N 1.213 116.949 115.700 0.061 0.000 2.507 191 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 191 S C 2.286 176.937 174.600 0.086 0.000 0.988 191 S CA 0.755 59.012 58.200 0.094 0.000 0.944 191 S CB -0.521 62.724 63.200 0.076 0.000 0.762 191 S HN 0.926 nan 8.310 nan 0.000 0.526 192 S N 1.635 117.370 115.700 0.059 0.000 2.357 192 S HA -0.110 4.360 4.470 -0.000 0.000 0.221 192 S C 1.931 176.562 174.600 0.051 0.000 1.031 192 S CA 1.376 59.601 58.200 0.042 0.000 0.982 192 S CB -1.143 62.073 63.200 0.027 0.000 0.853 192 S HN 0.428 nan 8.310 nan 0.000 0.458 193 T N 0.377 114.976 114.554 0.075 0.000 2.607 193 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 193 T C 0.291 175.076 174.700 0.141 0.000 1.049 193 T CA 1.355 63.512 62.100 0.095 0.000 1.162 193 T CB -0.423 68.506 68.868 0.102 0.000 0.863 193 T HN 0.645 nan 8.240 nan 0.000 0.424 194 W N 3.279 124.575 121.300 -0.007 0.000 2.496 194 W HA 0.408 5.068 4.660 -0.000 0.000 0.327 194 W C -2.124 174.397 176.519 0.004 0.000 1.086 194 W CA -2.363 54.982 57.345 0.000 0.000 1.222 194 W CB 1.303 30.760 29.460 -0.005 0.000 1.304 194 W HN -0.043 nan 8.180 nan 0.000 0.547 195 P HA -0.020 nan 4.420 nan 0.000 0.257 195 P C 0.998 177.952 177.300 -0.577 0.000 1.325 195 P CA 0.665 62.926 63.100 -1.399 0.000 0.850 195 P CB 0.185 30.912 31.700 -1.622 0.000 1.324 196 S N -0.655 114.880 115.700 -0.275 0.000 2.356 196 S HA -0.119 4.351 4.470 -0.000 0.000 0.223 196 S C 1.086 175.633 174.600 -0.089 0.000 1.032 196 S CA 0.611 58.724 58.200 -0.146 0.000 1.005 196 S CB -0.872 62.282 63.200 -0.076 0.000 0.867 196 S HN 0.248 nan 8.310 nan 0.000 0.449 197 Q N 1.233 121.013 119.800 -0.034 0.000 2.230 197 Q HA 0.538 4.878 4.340 -0.000 0.000 0.253 197 Q C -0.639 175.412 176.000 0.084 0.000 0.919 197 Q CA -0.423 55.397 55.803 0.029 0.000 0.908 197 Q CB 1.629 30.403 28.738 0.060 0.000 1.245 197 Q HN 0.336 nan 8.270 nan 0.000 0.437 198 S N 1.961 117.717 115.700 0.094 0.000 2.580 198 S HA 0.445 4.915 4.470 -0.000 0.000 0.274 198 S C -0.448 174.292 174.600 0.234 0.000 1.329 198 S CA -0.330 57.959 58.200 0.149 0.000 1.036 198 S CB 0.275 63.536 63.200 0.101 0.000 0.919 198 S HN 0.456 nan 8.310 nan 0.000 0.515 199 I N 3.230 123.994 120.570 0.324 0.000 2.512 199 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 199 I C -0.724 175.582 176.117 0.315 0.000 1.069 199 I CA -0.344 61.144 61.300 0.312 0.000 1.056 199 I CB 2.436 40.600 38.000 0.275 0.000 1.229 199 I HN 0.515 nan 8.210 nan 0.000 0.429 200 T N 4.275 118.997 114.554 0.280 0.000 2.861 200 T HA 0.200 4.550 4.350 -0.000 0.000 0.287 200 T C -0.818 173.932 174.700 0.083 0.000 1.003 200 T CA -0.359 61.847 62.100 0.176 0.000 0.977 200 T CB 1.790 70.716 68.868 0.098 0.000 0.996 200 T HN 0.615 nan 8.240 nan 0.000 0.448 201 c N 4.591 123.126 118.600 -0.108 0.000 2.281 201 c HA 0.450 5.020 4.570 -0.000 0.000 0.336 201 c C 0.118 174.000 174.090 -0.347 0.000 1.217 201 c CA -0.744 55.275 56.329 -0.517 0.000 1.730 201 c CB -2.002 40.178 42.510 -0.549 0.000 2.338 201 c HN 0.884 nan 8.230 nan 0.000 0.521 202 N N 4.152 122.630 118.700 -0.370 0.000 2.457 202 N HA 0.499 5.239 4.740 -0.000 0.000 0.250 202 N C -1.184 174.174 175.510 -0.253 0.000 0.982 202 N CA -0.424 52.487 53.050 -0.231 0.000 0.941 202 N CB 1.565 39.962 38.487 -0.150 0.000 1.120 202 N HN 0.481 nan 8.380 nan 0.000 0.505 203 V N 1.810 121.599 119.914 -0.209 0.000 2.376 203 V HA 0.631 4.751 4.120 -0.000 0.000 0.287 203 V C -0.259 175.749 176.094 -0.144 0.000 1.015 203 V CA -0.761 61.418 62.300 -0.201 0.000 0.834 203 V CB 1.183 32.871 31.823 -0.225 0.000 1.001 203 V HN 0.719 nan 8.190 nan 0.000 0.428 204 A N 3.538 126.285 122.820 -0.122 0.000 2.304 204 A HA 0.642 4.962 4.320 -0.000 0.000 0.323 204 A C -0.391 177.165 177.584 -0.046 0.000 1.195 204 A CA -0.437 51.554 52.037 -0.078 0.000 0.826 204 A CB 0.440 19.395 19.000 -0.074 0.000 1.184 204 A HN 0.956 nan 8.150 nan 0.000 0.496 205 H N 4.680 123.664 119.070 -0.143 0.000 2.736 205 H HA 0.271 4.827 4.556 -0.000 0.000 0.271 205 H C -2.175 173.102 175.328 -0.086 0.000 1.184 205 H CA -1.899 54.063 56.048 -0.143 0.000 1.378 205 H CB 1.400 31.072 29.762 -0.150 0.000 1.428 205 H HN 0.394 nan 8.280 nan 0.000 0.500 206 P HA -0.163 nan 4.420 nan 0.000 0.216 206 P C 1.365 178.499 177.300 -0.277 0.000 1.150 206 P CA 1.641 64.613 63.100 -0.214 0.000 0.843 206 P CB 0.248 31.848 31.700 -0.166 0.000 0.787 207 A N 0.024 122.543 122.820 -0.502 0.000 1.902 207 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 207 A C 2.265 179.722 177.584 -0.211 0.000 1.181 207 A CA 2.297 54.111 52.037 -0.370 0.000 0.623 207 A CB -1.438 17.307 19.000 -0.425 0.000 0.818 207 A HN 0.360 nan 8.150 nan 0.000 0.443 208 S N -1.731 113.847 115.700 -0.203 0.000 2.558 208 S HA 0.174 4.644 4.470 -0.000 0.000 0.217 208 S C 0.648 175.257 174.600 0.014 0.000 0.975 208 S CA 0.811 59.039 58.200 0.046 0.000 0.912 208 S CB -0.407 62.956 63.200 0.271 0.000 0.776 208 S HN 0.895 nan 8.310 nan 0.000 0.526 209 S N 1.246 116.920 115.700 -0.043 0.000 3.682 209 S HA -0.126 4.344 4.470 -0.000 0.000 0.354 209 S C 0.227 174.824 174.600 -0.005 0.000 1.034 209 S CA 0.886 59.068 58.200 -0.030 0.000 1.084 209 S CB -2.678 60.509 63.200 -0.022 0.000 0.903 209 S HN 1.181 nan 8.310 nan 0.000 0.470 210 T N -1.551 113.011 114.554 0.012 0.000 2.841 210 T HA 0.693 5.043 4.350 -0.000 0.000 0.283 210 T C -0.779 173.918 174.700 -0.005 0.000 1.000 210 T CA -0.973 61.135 62.100 0.013 0.000 0.977 210 T CB 1.981 70.869 68.868 0.033 0.000 0.979 210 T HN 0.189 nan 8.240 nan 0.000 0.446 211 K N 2.890 123.277 120.400 -0.022 0.000 2.827 211 K HA 0.404 4.724 4.320 -0.000 0.000 0.186 211 K C -0.728 175.844 176.600 -0.047 0.000 1.093 211 K CA -0.588 55.675 56.287 -0.040 0.000 0.993 211 K CB 1.604 34.081 32.500 -0.039 0.000 1.199 211 K HN 0.502 nan 8.250 nan 0.000 0.598 212 V N 2.026 121.904 119.914 -0.059 0.000 2.811 212 V HA 0.040 4.160 4.120 -0.000 0.000 0.302 212 V C -0.075 175.973 176.094 -0.076 0.000 1.063 212 V CA -0.084 62.179 62.300 -0.062 0.000 1.088 212 V CB 0.875 32.651 31.823 -0.077 0.000 0.982 212 V HN 0.628 nan 8.190 nan 0.000 0.485 213 D N 3.065 123.431 120.400 -0.057 0.000 2.421 213 D HA 0.357 4.997 4.640 -0.000 0.000 0.254 213 D C -0.653 175.628 176.300 -0.033 0.000 1.238 213 D CA -0.685 53.281 54.000 -0.057 0.000 0.919 213 D CB 0.939 41.716 40.800 -0.039 0.000 1.152 213 D HN 0.135 nan 8.370 nan 0.000 0.552 214 K N 1.763 122.137 120.400 -0.043 0.000 2.240 214 K HA 0.277 4.597 4.320 -0.000 0.000 0.271 214 K C -0.093 176.529 176.600 0.038 0.000 1.018 214 K CA -0.640 55.646 56.287 -0.001 0.000 0.874 214 K CB 2.229 34.726 32.500 -0.006 0.000 1.098 214 K HN 0.401 nan 8.250 nan 0.000 0.458 215 K N 3.872 124.316 120.400 0.073 0.000 2.249 215 K HA 0.172 4.492 4.320 -0.000 0.000 0.280 215 K C -0.070 176.633 176.600 0.171 0.000 1.033 215 K CA -0.546 55.815 56.287 0.123 0.000 0.946 215 K CB 0.581 33.147 32.500 0.110 0.000 1.005 215 K HN 0.371 nan 8.250 nan 0.000 0.469 216 I N 4.998 125.719 120.570 0.250 0.000 2.363 216 I HA 0.115 4.285 4.170 -0.000 0.000 0.292 216 I C 0.348 176.731 176.117 0.443 0.000 1.075 216 I CA 0.173 61.661 61.300 0.314 0.000 1.333 216 I CB 0.513 38.688 38.000 0.291 0.000 1.415 216 I HN 0.632 nan 8.210 nan 0.000 0.502 217 E N 8.114 128.516 120.200 0.338 0.000 2.212 217 E HA 0.511 4.861 4.350 -0.000 0.000 0.270 217 E C -2.118 174.689 176.600 0.344 0.000 0.956 217 E CA -1.460 55.107 56.400 0.279 0.000 0.825 217 E CB 1.969 31.755 29.700 0.143 0.000 1.167 217 E HN 0.336 nan 8.360 nan 0.000 0.400 218 P HA 0.287 nan 4.420 nan 0.000 0.289 218 P C -0.375 177.015 177.300 0.151 0.000 1.299 218 P CA -0.376 62.879 63.100 0.258 0.000 0.766 218 P CB 1.255 32.946 31.700 -0.014 0.000 1.226 219 R N 0.000 120.579 120.500 0.132 0.000 2.786 219 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 219 R CA 0.000 56.151 56.100 0.085 0.000 0.921 219 R CB 0.000 30.351 30.300 0.085 0.000 0.687 219 R HN 0.000 nan 8.270 nan 0.000 0.535