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 3ls5_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVKPGGSLKL ScAASGFTFN NYVMVWLRQT PEKRLEWVAS DATA SEQUENCE ISRGGSTYYP DSVKGRFTIS RDNARNILYL QMSSLRSEDT AMYYcVRGTT DATA SEQUENCE IVAGDVWGAG TTVTVSSAKT TPPSVYPLAP GSAAQTNSMV TLGcLVKGYF DATA SEQUENCE PEPVTVTWNS GSLSSGVHTF PAVLQSDLYT LSSSVTVPSS TWPSETVTcN DATA SEQUENCE VAHPASSTKV DKKIVPRDC 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 0.000 176.636 176.600 0.060 0.000 1.382 1 E CA 0.000 56.421 56.400 0.035 0.000 0.976 1 E CB 0.000 29.717 29.700 0.028 0.000 0.812 2 V N -0.706 119.250 119.914 0.070 0.000 2.694 2 V HA 0.463 4.582 4.120 -0.002 0.000 0.306 2 V C 0.396 176.547 176.094 0.095 0.000 1.054 2 V CA 0.077 62.452 62.300 0.126 0.000 1.161 2 V CB 1.034 32.867 31.823 0.017 0.000 0.916 2 V HN 0.530 nan 8.190 nan 0.000 0.490 3 K N 3.893 124.382 120.400 0.148 0.000 2.523 3 K HA 0.738 5.057 4.320 -0.002 0.000 0.257 3 K C -1.723 174.948 176.600 0.118 0.000 0.932 3 K CA -0.904 55.439 56.287 0.094 0.000 0.812 3 K CB 2.095 34.630 32.500 0.058 0.000 1.326 3 K HN 0.836 nan 8.250 nan 0.000 0.433 4 L N 3.298 124.570 121.223 0.082 0.000 2.385 4 L HA 0.608 4.946 4.340 -0.002 0.000 0.273 4 L C -1.066 175.831 176.870 0.046 0.000 0.990 4 L CA -1.256 53.619 54.840 0.058 0.000 0.821 4 L CB 2.131 44.212 42.059 0.036 0.000 1.279 4 L HN 0.270 nan 8.230 nan 0.000 0.412 5 V N 1.953 121.880 119.914 0.021 0.000 2.447 5 V HA 0.317 4.435 4.120 -0.002 0.000 0.292 5 V C -0.491 175.635 176.094 0.053 0.000 1.021 5 V CA -0.694 61.630 62.300 0.040 0.000 0.850 5 V CB 1.758 33.594 31.823 0.022 0.000 1.005 5 V HN 0.682 nan 8.190 nan 0.000 0.426 6 E N 2.682 122.944 120.200 0.103 0.000 2.313 6 E HA 0.745 5.093 4.350 -0.002 0.000 0.272 6 E C 0.004 176.681 176.600 0.129 0.000 1.038 6 E CA -0.183 56.321 56.400 0.174 0.000 0.863 6 E CB 1.604 31.470 29.700 0.276 0.000 1.060 6 E HN 0.854 nan 8.360 nan 0.000 0.402 7 S N -0.103 115.673 115.700 0.128 0.000 2.656 7 S HA 0.772 5.240 4.470 -0.002 0.000 0.273 7 S C 0.597 175.225 174.600 0.047 0.000 1.168 7 S CA -0.454 57.787 58.200 0.068 0.000 0.817 7 S CB 1.614 64.841 63.200 0.046 0.000 1.146 7 S HN 0.924 nan 8.310 nan 0.000 0.475 8 G N -0.552 108.251 108.800 0.005 0.000 2.201 8 G HA2 0.052 4.011 3.960 -0.002 0.000 0.212 8 G HA3 0.052 4.011 3.960 -0.002 0.000 0.212 8 G C 0.593 175.449 174.900 -0.074 0.000 0.994 8 G CA 0.015 45.097 45.100 -0.031 0.000 0.644 8 G HN 1.531 nan 8.290 nan 0.000 0.508 9 G N -0.062 108.699 108.800 -0.065 0.000 2.527 9 G HA2 0.732 4.690 3.960 -0.002 0.000 0.248 9 G HA3 0.732 4.690 3.960 -0.002 0.000 0.248 9 G C 0.557 175.415 174.900 -0.069 0.000 1.231 9 G CA 0.916 45.965 45.100 -0.087 0.000 0.838 9 G HN 1.643 nan 8.290 nan 0.000 0.570 10 G N -0.496 108.261 108.800 -0.072 0.000 2.335 10 G HA2 0.477 4.436 3.960 -0.002 0.000 0.291 10 G HA3 0.477 4.436 3.960 -0.002 0.000 0.291 10 G C -1.584 173.289 174.900 -0.045 0.000 1.261 10 G CA -0.598 44.467 45.100 -0.059 0.000 0.871 10 G HN 1.156 nan 8.290 nan 0.000 0.491 11 L N 0.513 121.716 121.223 -0.033 0.000 2.349 11 L HA 0.846 5.185 4.340 -0.002 0.000 0.275 11 L C -0.019 176.863 176.870 0.020 0.000 1.115 11 L CA -0.521 54.324 54.840 0.007 0.000 0.820 11 L CB 1.214 43.289 42.059 0.027 0.000 1.135 11 L HN 1.068 nan 8.230 nan 0.000 0.445 12 V N 4.870 124.808 119.914 0.040 0.000 3.120 12 V HA 0.522 4.640 4.120 -0.002 0.000 0.303 12 V C -1.017 175.107 176.094 0.050 0.000 1.238 12 V CA -0.966 61.349 62.300 0.025 0.000 1.008 12 V CB 2.448 34.261 31.823 -0.017 0.000 1.064 12 V HN 0.809 nan 8.190 nan 0.000 0.434 13 K N 4.152 124.574 120.400 0.037 0.000 2.144 13 K HA 0.466 4.784 4.320 -0.002 0.000 0.270 13 K C -2.625 173.995 176.600 0.034 0.000 1.005 13 K CA -1.823 54.488 56.287 0.041 0.000 0.932 13 K CB 1.007 33.523 32.500 0.027 0.000 1.021 13 K HN 0.462 nan 8.250 nan 0.000 0.462 14 P HA -0.065 nan 4.420 nan 0.000 0.265 14 P C 0.758 178.070 177.300 0.021 0.000 1.187 14 P CA 0.822 63.941 63.100 0.032 0.000 0.766 14 P CB 0.351 32.067 31.700 0.027 0.000 0.820 15 G N 1.140 109.953 108.800 0.021 0.000 2.234 15 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.260 15 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.260 15 G C 0.685 175.589 174.900 0.008 0.000 0.987 15 G CA 0.065 45.172 45.100 0.012 0.000 0.625 15 G HN 0.902 nan 8.290 nan 0.000 0.532 16 G N -0.476 108.329 108.800 0.007 0.000 2.588 16 G HA2 0.582 4.540 3.960 -0.002 0.000 0.278 16 G HA3 0.582 4.540 3.960 -0.002 0.000 0.278 16 G C -0.015 174.872 174.900 -0.021 0.000 1.307 16 G CA 0.761 45.856 45.100 -0.007 0.000 1.016 16 G HN 0.967 nan 8.290 nan 0.000 0.503 17 S N -1.454 114.219 115.700 -0.045 0.000 2.568 17 S HA 0.694 5.163 4.470 -0.002 0.000 0.293 17 S C -1.330 173.204 174.600 -0.111 0.000 1.089 17 S CA -0.366 57.787 58.200 -0.078 0.000 0.945 17 S CB 1.839 64.997 63.200 -0.070 0.000 1.077 17 S HN 0.624 nan 8.310 nan 0.000 0.485 18 L N 2.145 123.264 121.223 -0.173 0.000 2.565 18 L HA 0.505 4.843 4.340 -0.002 0.000 0.261 18 L C -1.354 175.359 176.870 -0.262 0.000 0.932 18 L CA -0.237 54.483 54.840 -0.199 0.000 0.878 18 L CB 1.770 43.696 42.059 -0.221 0.000 1.333 18 L HN 0.618 nan 8.230 nan 0.000 0.409 19 K N 5.192 125.470 120.400 -0.203 0.000 2.265 19 K HA 0.621 4.939 4.320 -0.002 0.000 0.267 19 K C -1.275 175.224 176.600 -0.167 0.000 0.994 19 K CA -0.581 55.589 56.287 -0.195 0.000 0.860 19 K CB 0.796 33.221 32.500 -0.125 0.000 1.099 19 K HN 0.678 nan 8.250 nan 0.000 0.448 20 L N 2.289 123.353 121.223 -0.264 0.000 2.357 20 L HA 0.363 4.702 4.340 -0.002 0.000 0.273 20 L C 0.015 176.939 176.870 0.089 0.000 1.080 20 L CA -0.622 54.098 54.840 -0.200 0.000 0.803 20 L CB 1.733 43.438 42.059 -0.590 0.000 1.174 20 L HN 0.609 nan 8.230 nan 0.000 0.443 21 S N 0.530 116.348 115.700 0.196 0.000 2.536 21 S HA 0.491 4.960 4.470 -0.002 0.000 0.298 21 S C -1.073 173.667 174.600 0.235 0.000 1.083 21 S CA -0.585 57.737 58.200 0.203 0.000 0.995 21 S CB 2.072 65.358 63.200 0.144 0.000 1.058 21 S HN 0.724 nan 8.310 nan 0.000 0.488 22 c N 3.033 121.680 118.600 0.079 0.000 2.442 22 c HA 0.808 5.377 4.570 -0.002 0.000 0.335 22 c C -0.029 173.974 174.090 -0.144 0.000 1.134 22 c CA -0.472 55.853 56.329 -0.008 0.000 1.344 22 c CB -1.009 41.386 42.510 -0.191 0.000 1.956 22 c HN 0.967 nan 8.230 nan 0.000 0.438 23 A N 4.814 127.563 122.820 -0.119 0.000 2.289 23 A HA 0.792 5.111 4.320 -0.002 0.000 0.298 23 A C 0.334 177.811 177.584 -0.178 0.000 1.208 23 A CA 0.172 52.096 52.037 -0.188 0.000 0.845 23 A CB 0.565 19.489 19.000 -0.127 0.000 1.125 23 A HN 1.821 nan 8.150 nan 0.000 0.517 24 A N 2.487 125.115 122.820 -0.320 0.000 2.303 24 A HA 0.841 5.159 4.320 -0.002 0.000 0.317 24 A C 0.322 177.740 177.584 -0.276 0.000 1.149 24 A CA 0.169 52.057 52.037 -0.249 0.000 0.822 24 A CB 0.609 19.368 19.000 -0.403 0.000 1.131 24 A HN 2.079 nan 8.150 nan 0.000 0.493 25 S N -0.333 115.289 115.700 -0.129 0.000 2.565 25 S HA 0.681 5.150 4.470 -0.002 0.000 0.269 25 S C 0.315 174.928 174.600 0.022 0.000 1.153 25 S CA 0.139 58.270 58.200 -0.115 0.000 0.835 25 S CB 1.045 64.209 63.200 -0.060 0.000 1.122 25 S HN 2.629 nan 8.310 nan 0.000 0.462 26 G N 0.311 109.115 108.800 0.006 0.000 2.143 26 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.249 26 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.249 26 G C -0.235 174.797 174.900 0.220 0.000 0.981 26 G CA 0.688 45.847 45.100 0.100 0.000 0.665 26 G HN 2.053 nan 8.290 nan 0.000 0.528 27 F N -2.450 117.519 119.950 0.033 0.000 2.741 27 F HA 0.719 5.244 4.527 -0.002 0.000 0.313 27 F C -0.120 175.763 175.800 0.139 0.000 1.153 27 F CA -0.890 57.153 58.000 0.071 0.000 0.931 27 F CB 0.575 39.582 39.000 0.011 0.000 1.335 27 F HN -0.020 nan 8.300 nan 0.000 0.460 28 T N 3.516 118.268 114.554 0.330 0.000 3.182 28 T HA 0.074 4.423 4.350 -0.002 0.000 0.274 28 T C 0.776 175.651 174.700 0.291 0.000 0.997 28 T CA 0.070 62.300 62.100 0.215 0.000 1.082 28 T CB -0.701 68.299 68.868 0.220 0.000 1.005 28 T HN 0.574 nan 8.240 nan 0.000 0.688 29 F N 4.194 123.998 119.950 -0.243 0.000 2.115 29 F HA -0.268 4.258 4.527 -0.002 0.000 0.300 29 F C 1.907 177.792 175.800 0.141 0.000 1.092 29 F CA 1.988 59.876 58.000 -0.187 0.000 1.245 29 F CB -0.260 38.538 39.000 -0.336 0.000 0.995 29 F HN 0.573 nan 8.300 nan 0.000 0.481 30 N N -0.698 118.053 118.700 0.086 0.000 2.512 30 N HA -0.134 4.604 4.740 -0.002 0.000 0.183 30 N C 0.932 176.420 175.510 -0.038 0.000 1.073 30 N CA 1.051 54.088 53.050 -0.023 0.000 0.911 30 N CB -0.977 37.535 38.487 0.042 0.000 0.964 30 N HN 0.204 nan 8.380 nan 0.000 0.447 31 N N -0.886 117.823 118.700 0.015 0.000 2.467 31 N HA 0.005 4.744 4.740 -0.002 0.000 0.184 31 N C -0.936 174.389 175.510 -0.308 0.000 1.106 31 N CA 0.361 53.324 53.050 -0.145 0.000 0.892 31 N CB 0.021 38.388 38.487 -0.201 0.000 0.969 31 N HN 0.370 nan 8.380 nan 0.000 0.454 32 Y N -0.849 119.420 120.300 -0.051 0.000 2.409 32 Y HA 0.319 4.868 4.550 -0.002 0.000 0.343 32 Y C 0.183 176.000 175.900 -0.138 0.000 0.973 32 Y CA -1.094 56.965 58.100 -0.067 0.000 1.064 32 Y CB 1.553 40.015 38.460 0.004 0.000 1.207 32 Y HN -0.340 nan 8.280 nan 0.000 0.452 33 V N 5.681 125.623 119.914 0.048 0.000 2.694 33 V HA 0.050 4.169 4.120 -0.002 0.000 0.306 33 V C -0.429 175.662 176.094 -0.004 0.000 1.054 33 V CA 0.199 62.508 62.300 0.014 0.000 1.161 33 V CB 0.063 31.894 31.823 0.013 0.000 0.916 33 V HN 0.643 nan 8.190 nan 0.000 0.490 34 M N 6.413 125.992 119.600 -0.036 0.000 2.535 34 M HA 0.597 5.076 4.480 -0.002 0.000 0.314 34 M C -0.834 175.440 176.300 -0.043 0.000 1.153 34 M CA -0.552 54.703 55.300 -0.075 0.000 0.924 34 M CB 1.710 34.254 32.600 -0.093 0.000 1.710 34 M HN 0.418 nan 8.290 nan 0.000 0.451 35 V N 1.099 120.935 119.914 -0.131 0.000 2.789 35 V HA 0.491 4.610 4.120 -0.002 0.000 0.311 35 V C -1.640 174.368 176.094 -0.144 0.000 1.073 35 V CA -0.765 61.524 62.300 -0.018 0.000 0.921 35 V CB 2.421 34.241 31.823 -0.005 0.000 1.009 35 V HN 0.899 nan 8.190 nan 0.000 0.426 36 W N 4.426 125.795 121.300 0.114 0.000 2.478 36 W HA 0.791 5.450 4.660 -0.002 0.000 0.318 36 W C -0.366 176.230 176.519 0.130 0.000 1.062 36 W CA -0.277 57.144 57.345 0.127 0.000 1.210 36 W CB 1.363 30.926 29.460 0.171 0.000 1.325 36 W HN 0.317 nan 8.180 nan 0.000 0.496 37 L N 3.362 124.805 121.223 0.368 0.000 2.279 37 L HA 0.772 5.110 4.340 -0.002 0.000 0.262 37 L C -0.185 176.821 176.870 0.226 0.000 1.019 37 L CA -1.640 53.367 54.840 0.278 0.000 0.823 37 L CB 2.204 44.373 42.059 0.183 0.000 1.358 37 L HN 0.454 nan 8.230 nan 0.000 0.432 38 R N 0.317 120.870 120.500 0.089 0.000 2.707 38 R HA 0.587 4.926 4.340 -0.002 0.000 0.272 38 R C -1.428 174.890 176.300 0.031 0.000 1.011 38 R CA -0.952 55.047 56.100 -0.168 0.000 0.893 38 R CB 1.899 31.732 30.300 -0.779 0.000 1.233 38 R HN 0.516 nan 8.270 nan 0.000 0.464 39 Q N 1.753 121.565 119.800 0.020 0.000 2.325 39 Q HA 0.294 4.632 4.340 -0.002 0.000 0.270 39 Q C -0.810 175.212 176.000 0.036 0.000 1.020 39 Q CA -0.712 55.161 55.803 0.118 0.000 0.785 39 Q CB 2.057 30.955 28.738 0.268 0.000 1.259 39 Q HN 0.825 nan 8.270 nan 0.000 0.452 40 T N 0.814 115.398 114.554 0.049 0.000 2.788 40 T HA 0.285 4.633 4.350 -0.002 0.000 0.287 40 T C -1.861 172.877 174.700 0.064 0.000 1.007 40 T CA -1.336 60.792 62.100 0.047 0.000 1.005 40 T CB 0.591 69.490 68.868 0.053 0.000 1.012 40 T HN 0.434 nan 8.240 nan 0.000 0.530 41 P HA -0.044 nan 4.420 nan 0.000 0.219 41 P C 0.892 178.238 177.300 0.076 0.000 1.146 41 P CA 0.930 64.078 63.100 0.080 0.000 0.808 41 P CB -0.072 31.687 31.700 0.097 0.000 0.779 42 E N -0.401 119.841 120.200 0.069 0.000 2.478 42 E HA -0.065 4.284 4.350 -0.002 0.000 0.198 42 E C 0.554 177.191 176.600 0.062 0.000 1.046 42 E CA 0.434 56.872 56.400 0.063 0.000 0.870 42 E CB -0.374 29.360 29.700 0.056 0.000 0.818 42 E HN 0.038 nan 8.360 nan 0.000 0.527 43 K N -0.758 119.685 120.400 0.071 0.000 3.456 43 K HA -0.209 4.109 4.320 -0.002 0.000 0.297 43 K C 0.042 176.690 176.600 0.080 0.000 1.371 43 K CA 0.546 56.879 56.287 0.077 0.000 0.916 43 K CB -2.009 30.528 32.500 0.062 0.000 1.413 43 K HN 0.297 nan 8.250 nan 0.000 0.474 44 R N 1.505 122.051 120.500 0.078 0.000 2.389 44 R HA 0.377 4.716 4.340 -0.002 0.000 0.295 44 R C -0.143 176.222 176.300 0.107 0.000 1.075 44 R CA -0.260 55.889 56.100 0.081 0.000 1.005 44 R CB 0.440 30.782 30.300 0.070 0.000 0.987 44 R HN 0.106 nan 8.270 nan 0.000 0.452 45 L N 4.189 125.488 121.223 0.127 0.000 2.289 45 L HA 0.381 4.719 4.340 -0.002 0.000 0.285 45 L C -0.223 176.746 176.870 0.165 0.000 1.049 45 L CA -0.153 54.791 54.840 0.175 0.000 0.804 45 L CB 1.577 43.765 42.059 0.215 0.000 1.195 45 L HN 0.720 nan 8.230 nan 0.000 0.428 46 E N 1.844 122.150 120.200 0.177 0.000 2.314 46 E HA 0.154 4.502 4.350 -0.002 0.000 0.272 46 E C -1.689 175.066 176.600 0.258 0.000 0.884 46 E CA -0.845 55.668 56.400 0.188 0.000 0.753 46 E CB 2.282 32.057 29.700 0.125 0.000 1.213 46 E HN 0.393 nan 8.360 nan 0.000 0.432 47 W N 3.551 124.905 121.300 0.090 0.000 2.216 47 W HA 0.200 4.859 4.660 -0.002 0.000 0.326 47 W C -0.251 176.359 176.519 0.152 0.000 1.319 47 W CA 0.055 57.463 57.345 0.104 0.000 1.213 47 W CB 0.719 30.224 29.460 0.076 0.000 1.171 47 W HN 0.351 nan 8.180 nan 0.000 0.557 48 V N 4.390 124.137 119.914 -0.280 0.000 3.013 48 V HA 0.508 4.627 4.120 -0.002 0.000 0.238 48 V C 0.548 176.359 176.094 -0.470 0.000 1.161 48 V CA 0.809 62.977 62.300 -0.219 0.000 1.170 48 V CB -0.381 31.578 31.823 0.226 0.000 0.917 48 V HN 0.735 nan 8.190 nan 0.000 0.478 49 A N -0.907 121.629 122.820 -0.473 0.000 2.599 49 A HA 0.740 5.058 4.320 -0.002 0.000 0.294 49 A C -0.976 176.729 177.584 0.202 0.000 1.055 49 A CA -0.253 51.639 52.037 -0.241 0.000 0.683 49 A CB 1.525 20.601 19.000 0.127 0.000 1.278 49 A HN 0.046 nan 8.150 nan 0.000 0.412 50 S N 0.143 116.016 115.700 0.288 0.000 2.548 50 S HA 0.800 5.269 4.470 -0.002 0.000 0.286 50 S C -1.049 173.684 174.600 0.223 0.000 1.098 50 S CA -0.395 58.027 58.200 0.370 0.000 0.930 50 S CB 1.605 65.103 63.200 0.497 0.000 1.070 50 S HN 0.976 nan 8.310 nan 0.000 0.480 51 I N 2.748 123.423 120.570 0.176 0.000 2.512 51 I HA 0.387 4.556 4.170 -0.002 0.000 0.287 51 I C 0.198 176.377 176.117 0.104 0.000 1.069 51 I CA -0.317 61.054 61.300 0.119 0.000 1.056 51 I CB 1.545 39.606 38.000 0.101 0.000 1.229 51 I HN 0.799 nan 8.210 nan 0.000 0.429 52 S N 7.056 122.835 115.700 0.131 0.000 2.596 52 S HA 0.202 4.671 4.470 -0.002 0.000 0.260 52 S C 1.558 176.169 174.600 0.018 0.000 1.336 52 S CA -0.496 57.757 58.200 0.089 0.000 0.993 52 S CB 0.958 64.238 63.200 0.133 0.000 0.923 52 S HN 0.792 nan 8.310 nan 0.000 0.567 53 R N 1.145 121.637 120.500 -0.013 0.000 2.091 53 R HA -0.074 4.264 4.340 -0.002 0.000 0.238 53 R C 1.873 178.162 176.300 -0.019 0.000 1.136 53 R CA 1.989 58.060 56.100 -0.048 0.000 0.959 53 R CB -1.982 28.286 30.300 -0.055 0.000 0.856 53 R HN 0.788 nan 8.270 nan 0.000 0.437 54 G N -0.681 108.121 108.800 0.003 0.000 2.920 54 G HA2 0.277 4.236 3.960 -0.002 0.000 0.208 54 G HA3 0.277 4.236 3.960 -0.002 0.000 0.208 54 G C 0.893 175.806 174.900 0.022 0.000 1.159 54 G CA 0.375 45.483 45.100 0.014 0.000 0.784 54 G HN 0.731 nan 8.290 nan 0.000 0.535 55 G N -0.740 108.074 108.800 0.024 0.000 2.179 55 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.220 55 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.220 55 G C 0.410 175.309 174.900 -0.001 0.000 0.990 55 G CA 0.071 45.188 45.100 0.028 0.000 0.646 55 G HN 0.572 nan 8.290 nan 0.000 0.517 56 S N 1.646 117.337 115.700 -0.015 0.000 2.525 56 S HA 0.503 4.972 4.470 -0.002 0.000 0.285 56 S C 0.697 175.151 174.600 -0.244 0.000 1.283 56 S CA 0.774 58.901 58.200 -0.121 0.000 1.072 56 S CB 1.054 64.227 63.200 -0.044 0.000 0.867 56 S HN 1.210 nan 8.310 nan 0.000 0.492 57 T N 1.176 115.467 114.554 -0.439 0.000 2.912 57 T HA 0.733 5.082 4.350 -0.002 0.000 0.288 57 T C -1.159 173.044 174.700 -0.829 0.000 1.030 57 T CA -0.709 61.119 62.100 -0.453 0.000 1.020 57 T CB 0.731 69.473 68.868 -0.209 0.000 1.056 57 T HN 0.455 nan 8.240 nan 0.000 0.480 58 Y N 0.088 120.189 120.300 -0.333 0.000 2.470 58 Y HA 0.613 5.162 4.550 -0.003 0.000 0.341 58 Y C -1.189 174.483 175.900 -0.379 0.000 1.021 58 Y CA -1.205 56.836 58.100 -0.099 0.000 1.025 58 Y CB 1.987 40.590 38.460 0.239 0.000 1.266 58 Y HN 0.720 nan 8.280 nan 0.000 0.448 59 Y N 2.421 122.857 120.300 0.227 0.000 2.524 59 Y HA 0.586 5.135 4.550 -0.002 0.000 0.347 59 Y C -2.502 173.310 175.900 -0.147 0.000 1.005 59 Y CA -2.611 55.370 58.100 -0.197 0.000 1.025 59 Y CB 1.884 40.279 38.460 -0.108 0.000 1.275 59 Y HN 0.330 nan 8.280 nan 0.000 0.460 60 P HA 0.108 nan 4.420 nan 0.000 0.276 60 P C -0.273 177.055 177.300 0.046 0.000 1.244 60 P CA -0.159 62.982 63.100 0.068 0.000 0.801 60 P CB 1.412 33.115 31.700 0.005 0.000 1.006 61 D N 0.074 120.521 120.400 0.079 0.000 2.218 61 D HA -0.127 4.511 4.640 -0.002 0.000 0.204 61 D C 1.858 178.135 176.300 -0.038 0.000 0.976 61 D CA 1.599 55.617 54.000 0.031 0.000 0.853 61 D CB -0.471 40.357 40.800 0.045 0.000 0.939 61 D HN 0.428 nan 8.370 nan 0.000 0.481 62 S N -0.031 115.637 115.700 -0.053 0.000 2.447 62 S HA -0.104 4.364 4.470 -0.002 0.000 0.233 62 S C 1.951 176.415 174.600 -0.226 0.000 1.006 62 S CA 1.101 59.238 58.200 -0.105 0.000 0.957 62 S CB -0.211 62.944 63.200 -0.075 0.000 0.773 62 S HN 0.288 nan 8.310 nan 0.000 0.507 63 V N -2.983 116.763 119.914 -0.281 0.000 3.548 63 V HA 0.409 4.528 4.120 -0.002 0.000 0.279 63 V C 0.440 176.297 176.094 -0.395 0.000 1.446 63 V CA -0.529 61.458 62.300 -0.522 0.000 1.023 63 V CB -0.398 30.981 31.823 -0.740 0.000 0.820 63 V HN 0.237 nan 8.190 nan 0.000 0.438 64 K N 1.419 121.673 120.400 -0.244 0.000 2.511 64 K HA 0.285 4.603 4.320 -0.002 0.000 0.280 64 K C 1.377 177.831 176.600 -0.242 0.000 1.008 64 K CA 1.404 57.540 56.287 -0.251 0.000 1.050 64 K CB 0.293 32.747 32.500 -0.076 0.000 0.889 64 K HN 0.889 nan 8.250 nan 0.000 0.484 65 G N 4.134 112.758 108.800 -0.293 0.000 2.284 65 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.247 65 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.247 65 G C 1.020 175.826 174.900 -0.157 0.000 1.012 65 G CA 0.493 45.479 45.100 -0.190 0.000 0.618 65 G HN 0.725 nan 8.290 nan 0.000 0.521 66 R N -1.217 119.177 120.500 -0.175 0.000 2.167 66 R HA 0.374 4.713 4.340 -0.002 0.000 0.201 66 R C 0.213 176.640 176.300 0.212 0.000 1.024 66 R CA 0.420 56.494 56.100 -0.044 0.000 1.053 66 R CB 0.273 30.490 30.300 -0.138 0.000 0.987 66 R HN 0.273 nan 8.270 nan 0.000 0.493 67 F N 0.724 120.528 119.950 -0.242 0.000 2.492 67 F HA 0.399 4.925 4.527 -0.002 0.000 0.327 67 F C 0.065 175.712 175.800 -0.254 0.000 1.079 67 F CA -1.199 56.682 58.000 -0.199 0.000 0.967 67 F CB 2.028 40.956 39.000 -0.120 0.000 1.169 67 F HN -0.291 nan 8.300 nan 0.000 0.472 68 T N 4.243 118.842 114.554 0.075 0.000 2.881 68 T HA 0.469 4.817 4.350 -0.002 0.000 0.291 68 T C -0.481 174.365 174.700 0.242 0.000 0.990 68 T CA -0.394 61.794 62.100 0.146 0.000 0.976 68 T CB 1.544 70.444 68.868 0.054 0.000 0.970 68 T HN 0.498 nan 8.240 nan 0.000 0.438 69 I N 3.676 124.498 120.570 0.419 0.000 2.396 69 I HA 0.633 4.801 4.170 -0.002 0.000 0.292 69 I C -0.079 176.213 176.117 0.292 0.000 0.999 69 I CA 0.043 61.550 61.300 0.346 0.000 1.310 69 I CB 0.689 38.903 38.000 0.357 0.000 1.404 69 I HN 0.811 nan 8.210 nan 0.000 0.496 70 S N 6.992 122.886 115.700 0.324 0.000 2.607 70 S HA 0.739 5.207 4.470 -0.002 0.000 0.273 70 S C -0.943 173.872 174.600 0.358 0.000 1.148 70 S CA -1.071 57.303 58.200 0.290 0.000 0.833 70 S CB 2.107 65.456 63.200 0.247 0.000 1.130 70 S HN 0.849 nan 8.310 nan 0.000 0.470 71 R N -0.050 120.632 120.500 0.304 0.000 2.808 71 R HA 0.722 5.061 4.340 -0.002 0.000 0.272 71 R C -2.112 174.378 176.300 0.316 0.000 0.995 71 R CA -0.724 55.573 56.100 0.329 0.000 0.917 71 R CB 1.536 32.006 30.300 0.283 0.000 1.217 71 R HN 0.590 nan 8.270 nan 0.000 0.471 72 D N 1.146 121.736 120.400 0.315 0.000 2.440 72 D HA 0.213 4.852 4.640 -0.002 0.000 0.252 72 D C -0.486 175.939 176.300 0.209 0.000 1.180 72 D CA -0.553 53.588 54.000 0.234 0.000 0.894 72 D CB 1.159 42.097 40.800 0.230 0.000 1.111 72 D HN 0.514 nan 8.370 nan 0.000 0.544 73 N N 1.981 120.816 118.700 0.225 0.000 2.515 73 N HA -0.006 4.733 4.740 -0.002 0.000 0.185 73 N C 1.373 176.955 175.510 0.120 0.000 1.109 73 N CA 0.504 53.709 53.050 0.260 0.000 0.903 73 N CB 0.313 38.924 38.487 0.207 0.000 0.969 73 N HN 0.507 nan 8.380 nan 0.000 0.450 74 A N 0.938 123.801 122.820 0.072 0.000 1.874 74 A HA 0.027 4.345 4.320 -0.002 0.000 0.214 74 A C 2.095 179.668 177.584 -0.019 0.000 1.189 74 A CA 0.853 52.907 52.037 0.028 0.000 0.615 74 A CB -0.071 18.950 19.000 0.034 0.000 0.830 74 A HN 0.150 nan 8.150 nan 0.000 0.443 75 R N -1.290 119.187 120.500 -0.038 0.000 2.300 75 R HA 0.094 4.433 4.340 -0.002 0.000 0.199 75 R C -0.402 175.753 176.300 -0.241 0.000 0.920 75 R CA 0.284 56.328 56.100 -0.094 0.000 1.046 75 R CB 0.075 30.347 30.300 -0.046 0.000 0.984 75 R HN 0.471 nan 8.270 nan 0.000 0.493 76 N N 0.717 119.208 118.700 -0.349 0.000 2.746 76 N HA -0.156 4.582 4.740 -0.002 0.000 0.250 76 N C -1.441 173.420 175.510 -1.081 0.000 1.055 76 N CA 0.868 53.355 53.050 -0.938 0.000 0.699 76 N CB -1.026 37.023 38.487 -0.730 0.000 0.919 76 N HN 0.247 nan 8.380 nan 0.000 0.548 77 I N 0.055 120.194 120.570 -0.718 0.000 2.545 77 I HA 0.412 4.580 4.170 -0.002 0.000 0.292 77 I C -0.292 175.588 176.117 -0.396 0.000 1.040 77 I CA -1.039 59.924 61.300 -0.561 0.000 1.068 77 I CB 1.919 39.642 38.000 -0.461 0.000 1.251 77 I HN -0.032 nan 8.210 nan 0.000 0.424 78 L N 6.891 127.949 121.223 -0.275 0.000 2.317 78 L HA 0.551 4.889 4.340 -0.002 0.000 0.281 78 L C -1.453 175.359 176.870 -0.097 0.000 1.024 78 L CA 0.003 54.841 54.840 -0.003 0.000 0.810 78 L CB 0.962 43.087 42.059 0.110 0.000 1.240 78 L HN 0.328 nan 8.230 nan 0.000 0.427 79 Y N 4.447 124.993 120.300 0.410 0.000 2.509 79 Y HA 0.661 5.209 4.550 -0.002 0.000 0.341 79 Y C -0.778 175.294 175.900 0.286 0.000 1.038 79 Y CA -0.847 57.448 58.100 0.325 0.000 1.089 79 Y CB 1.940 40.481 38.460 0.136 0.000 1.241 79 Y HN 0.466 nan 8.280 nan 0.000 0.468 80 L N 2.773 123.998 121.223 0.003 0.000 2.372 80 L HA 0.451 4.789 4.340 -0.002 0.000 0.273 80 L C -1.024 175.624 176.870 -0.369 0.000 0.989 80 L CA -0.682 53.908 54.840 -0.416 0.000 0.841 80 L CB 1.423 42.697 42.059 -1.308 0.000 1.225 80 L HN 0.628 nan 8.230 nan 0.000 0.414 81 Q N 4.926 124.593 119.800 -0.222 0.000 2.314 81 Q HA 0.537 4.876 4.340 -0.002 0.000 0.257 81 Q C -1.233 174.541 176.000 -0.378 0.000 0.975 81 Q CA 0.306 55.963 55.803 -0.244 0.000 0.933 81 Q CB 0.887 29.551 28.738 -0.124 0.000 1.195 81 Q HN 0.667 nan 8.270 nan 0.000 0.426 82 M N 2.505 121.795 119.600 -0.517 0.000 2.300 82 M HA 0.534 5.013 4.480 -0.002 0.000 0.348 82 M C -0.374 175.800 176.300 -0.209 0.000 1.151 82 M CA -0.545 54.348 55.300 -0.678 0.000 1.046 82 M CB 1.923 33.929 32.600 -0.989 0.000 1.647 82 M HN 0.786 nan 8.290 nan 0.000 0.451 83 S N 0.154 115.875 115.700 0.036 0.000 2.651 83 S HA 0.610 5.079 4.470 -0.002 0.000 0.279 83 S C -0.166 174.496 174.600 0.102 0.000 1.148 83 S CA -0.769 57.454 58.200 0.039 0.000 0.837 83 S CB 1.700 64.904 63.200 0.006 0.000 1.138 83 S HN 0.739 nan 8.310 nan 0.000 0.478 84 S N 0.067 115.793 115.700 0.044 0.000 3.559 84 S HA -0.138 4.331 4.470 -0.002 0.000 0.369 84 S C 0.190 174.829 174.600 0.064 0.000 0.987 84 S CA 0.468 58.689 58.200 0.035 0.000 1.187 84 S CB -2.023 61.184 63.200 0.012 0.000 0.914 84 S HN 0.663 nan 8.310 nan 0.000 0.480 85 L N 0.982 122.253 121.223 0.080 0.000 2.483 85 L HA 0.234 4.573 4.340 -0.002 0.000 0.276 85 L C 1.183 178.096 176.870 0.073 0.000 1.213 85 L CA 0.566 55.473 54.840 0.111 0.000 0.843 85 L CB 0.304 42.410 42.059 0.078 0.000 1.107 85 L HN 0.316 nan 8.230 nan 0.000 0.487 86 R N 0.370 120.920 120.500 0.082 0.000 2.892 86 R HA 0.288 4.626 4.340 -0.002 0.000 0.265 86 R C 0.961 177.308 176.300 0.078 0.000 1.025 86 R CA -0.265 55.870 56.100 0.058 0.000 0.982 86 R CB 1.620 31.940 30.300 0.033 0.000 1.185 86 R HN 0.731 nan 8.270 nan 0.000 0.484 87 S N 0.198 115.937 115.700 0.065 0.000 2.399 87 S HA -0.150 4.319 4.470 -0.002 0.000 0.231 87 S C 1.076 175.729 174.600 0.088 0.000 1.022 87 S CA 1.208 59.456 58.200 0.080 0.000 0.983 87 S CB -0.148 63.090 63.200 0.064 0.000 0.803 87 S HN 0.592 nan 8.310 nan 0.000 0.480 88 E N 1.633 121.876 120.200 0.071 0.000 2.401 88 E HA -0.019 4.330 4.350 -0.002 0.000 0.199 88 E C 1.002 177.663 176.600 0.102 0.000 1.023 88 E CA 0.882 57.324 56.400 0.070 0.000 0.859 88 E CB -0.267 29.459 29.700 0.042 0.000 0.780 88 E HN 0.577 nan 8.360 nan 0.000 0.523 89 D N -0.019 120.466 120.400 0.142 0.000 2.349 89 D HA -0.014 4.624 4.640 -0.002 0.000 0.215 89 D C -0.080 176.395 176.300 0.292 0.000 1.016 89 D CA 0.388 54.538 54.000 0.251 0.000 0.870 89 D CB 0.033 41.022 40.800 0.314 0.000 0.917 89 D HN 0.026 nan 8.370 nan 0.000 0.524 90 T N 1.543 116.215 114.554 0.198 0.000 2.829 90 T HA 0.409 4.758 4.350 -0.002 0.000 0.293 90 T C 0.213 175.011 174.700 0.164 0.000 0.970 90 T CA 0.109 62.321 62.100 0.187 0.000 1.168 90 T CB 0.678 69.635 68.868 0.148 0.000 0.911 90 T HN 0.151 nan 8.240 nan 0.000 0.535 91 A N 3.950 126.884 122.820 0.189 0.000 2.522 91 A HA 0.621 4.940 4.320 -0.002 0.000 0.291 91 A C -0.936 176.678 177.584 0.049 0.000 1.039 91 A CA -1.043 51.017 52.037 0.039 0.000 0.643 91 A CB 0.935 19.832 19.000 -0.173 0.000 1.310 91 A HN 0.777 nan 8.150 nan 0.000 0.436 92 M N 1.238 120.798 119.600 -0.066 0.000 2.146 92 M HA 0.653 5.132 4.480 -0.002 0.000 0.357 92 M C -1.825 174.305 176.300 -0.285 0.000 1.261 92 M CA 0.288 55.516 55.300 -0.120 0.000 1.106 92 M CB -0.019 32.464 32.600 -0.195 0.000 1.612 92 M HN 0.494 nan 8.290 nan 0.000 0.470 93 Y N 4.895 125.102 120.300 -0.154 0.000 2.320 93 Y HA 0.426 4.975 4.550 -0.003 0.000 0.334 93 Y C -1.204 174.723 175.900 0.043 0.000 1.055 93 Y CA 0.002 58.116 58.100 0.023 0.000 1.143 93 Y CB 0.779 39.272 38.460 0.056 0.000 1.193 93 Y HN 0.569 nan 8.280 nan 0.000 0.477 94 Y N 1.443 122.005 120.300 0.435 0.000 2.393 94 Y HA 0.382 4.931 4.550 -0.002 0.000 0.341 94 Y C -0.088 175.858 175.900 0.075 0.000 0.988 94 Y CA -0.970 57.300 58.100 0.283 0.000 1.078 94 Y CB 1.459 40.061 38.460 0.237 0.000 1.203 94 Y HN 0.594 nan 8.280 nan 0.000 0.453 95 c N 4.815 123.383 118.600 -0.055 0.000 2.499 95 c HA 0.741 5.310 4.570 -0.002 0.000 0.386 95 c C -0.412 173.464 174.090 -0.356 0.000 1.293 95 c CA -0.224 55.754 56.329 -0.584 0.000 1.884 95 c CB -1.350 40.858 42.510 -0.502 0.000 2.509 95 c HN 0.608 nan 8.230 nan 0.000 0.566 96 V N 7.396 127.037 119.914 -0.456 0.000 2.686 96 V HA 0.481 4.600 4.120 -0.002 0.000 0.306 96 V C -0.085 175.783 176.094 -0.377 0.000 1.065 96 V CA -0.667 61.318 62.300 -0.525 0.000 0.894 96 V CB 1.740 33.056 31.823 -0.844 0.000 1.004 96 V HN 0.850 nan 8.190 nan 0.000 0.424 97 R N 2.243 122.531 120.500 -0.354 0.000 2.267 97 R HA 0.556 4.895 4.340 -0.002 0.000 0.319 97 R C 0.351 176.499 176.300 -0.252 0.000 1.067 97 R CA 0.054 55.955 56.100 -0.332 0.000 0.936 97 R CB 0.901 30.844 30.300 -0.594 0.000 1.006 97 R HN 0.971 nan 8.270 nan 0.000 0.452 98 G N 1.764 110.484 108.800 -0.133 0.000 2.437 98 G HA2 0.392 4.350 3.960 -0.002 0.000 0.319 98 G HA3 0.392 4.350 3.960 -0.002 0.000 0.319 98 G C -0.461 174.458 174.900 0.033 0.000 1.158 98 G CA -0.436 44.620 45.100 -0.073 0.000 0.899 98 G HN 0.667 nan 8.290 nan 0.000 0.502 99 T N -3.168 111.391 114.554 0.008 0.000 2.927 99 T HA 0.492 4.841 4.350 -0.002 0.000 0.286 99 T C 1.523 176.211 174.700 -0.019 0.000 1.040 99 T CA 0.299 62.420 62.100 0.035 0.000 1.010 99 T CB 1.263 70.145 68.868 0.024 0.000 1.177 99 T HN 0.647 nan 8.240 nan 0.000 0.546 100 T N -1.046 113.489 114.554 -0.032 0.000 3.072 100 T HA 0.005 4.353 4.350 -0.002 0.000 0.266 100 T C 1.615 176.279 174.700 -0.060 0.000 1.127 100 T CA 0.978 63.046 62.100 -0.054 0.000 1.107 100 T CB -0.947 67.886 68.868 -0.058 0.000 0.910 100 T HN 0.751 nan 8.240 nan 0.000 0.513 101 I N -1.307 119.233 120.570 -0.050 0.000 3.904 101 I HA 0.443 4.611 4.170 -0.002 0.000 0.333 101 I C 0.105 176.181 176.117 -0.068 0.000 1.361 101 I CA -0.812 60.454 61.300 -0.056 0.000 1.116 101 I CB -0.051 37.925 38.000 -0.040 0.000 1.028 101 I HN -0.044 nan 8.210 nan 0.000 0.398 102 V N 0.824 120.691 119.914 -0.078 0.000 5.306 102 V HA -0.272 3.846 4.120 -0.002 0.000 0.296 102 V C 0.803 176.851 176.094 -0.077 0.000 0.463 102 V CA 0.815 63.053 62.300 -0.105 0.000 0.715 102 V CB -2.730 29.001 31.823 -0.152 0.000 0.548 102 V HN 0.781 nan 8.190 nan 0.000 1.307 103 A N 0.035 122.828 122.820 -0.046 0.000 2.312 103 A HA 0.786 5.104 4.320 -0.002 0.000 0.326 103 A C 0.716 178.288 177.584 -0.020 0.000 1.172 103 A CA 0.162 52.192 52.037 -0.012 0.000 0.821 103 A CB 1.362 20.365 19.000 0.005 0.000 1.166 103 A HN 1.489 nan 8.150 nan 0.000 0.493 104 G N 1.256 110.065 108.800 0.016 0.000 2.475 104 G HA2 0.405 4.364 3.960 -0.002 0.000 0.322 104 G HA3 0.405 4.364 3.960 -0.002 0.000 0.322 104 G C 0.139 175.098 174.900 0.099 0.000 1.044 104 G CA 0.185 45.237 45.100 -0.079 0.000 1.047 104 G HN 0.778 nan 8.290 nan 0.000 0.436 105 D N 1.209 121.602 120.400 -0.013 0.000 2.348 105 D HA -0.044 4.595 4.640 -0.002 0.000 0.211 105 D C 0.505 176.831 176.300 0.042 0.000 0.998 105 D CA 0.130 54.148 54.000 0.030 0.000 0.873 105 D CB 0.431 41.210 40.800 -0.036 0.000 0.925 105 D HN 0.155 nan 8.370 nan 0.000 0.524 106 V N 0.449 120.356 119.914 -0.012 0.000 2.686 106 V HA 0.426 4.545 4.120 -0.002 0.000 0.306 106 V C -1.411 174.727 176.094 0.073 0.000 1.065 106 V CA -0.941 61.372 62.300 0.021 0.000 0.894 106 V CB 1.858 33.561 31.823 -0.201 0.000 1.004 106 V HN 0.013 nan 8.190 nan 0.000 0.424 107 W N 1.839 123.063 121.300 -0.125 0.000 2.761 107 W HA 0.774 5.432 4.660 -0.003 0.000 0.340 107 W C 0.637 177.136 176.519 -0.034 0.000 1.072 107 W CA -0.594 56.689 57.345 -0.103 0.000 1.215 107 W CB 1.764 31.111 29.460 -0.187 0.000 1.420 107 W HN 0.793 nan 8.180 nan 0.000 0.519 108 G N 0.427 109.376 108.800 0.248 0.000 2.621 108 G HA2 0.437 4.396 3.960 -0.002 0.000 0.271 108 G HA3 0.437 4.396 3.960 -0.002 0.000 0.271 108 G C 0.682 175.789 174.900 0.344 0.000 1.236 108 G CA -0.048 45.192 45.100 0.234 0.000 0.958 108 G HN 0.692 nan 8.290 nan 0.000 0.512 109 A N -1.418 121.557 122.820 0.258 0.000 2.119 109 A HA 0.515 4.833 4.320 -0.002 0.000 0.216 109 A C 1.492 179.267 177.584 0.318 0.000 1.152 109 A CA 1.592 53.784 52.037 0.257 0.000 0.708 109 A CB -0.869 18.217 19.000 0.144 0.000 0.805 109 A HN 2.557 nan 8.150 nan 0.000 0.460 110 G N -2.659 106.307 108.800 0.276 0.000 2.663 110 G HA2 0.253 4.212 3.960 -0.002 0.000 0.686 110 G HA3 0.253 4.212 3.960 -0.002 0.000 0.686 110 G C -0.387 174.543 174.900 0.050 0.000 1.246 110 G CA -0.165 44.960 45.100 0.042 0.000 0.795 110 G HN 1.037 nan 8.290 nan 0.000 0.627 111 T N 0.104 114.685 114.554 0.045 0.000 2.886 111 T HA 0.729 5.077 4.350 -0.002 0.000 0.292 111 T C 0.128 174.859 174.700 0.051 0.000 1.012 111 T CA 0.381 62.515 62.100 0.057 0.000 0.982 111 T CB 1.494 70.412 68.868 0.083 0.000 1.018 111 T HN 0.969 nan 8.240 nan 0.000 0.451 112 T N 3.733 118.301 114.554 0.024 0.000 2.799 112 T HA 0.562 4.910 4.350 -0.002 0.000 0.286 112 T C -0.406 174.316 174.700 0.036 0.000 0.973 112 T CA -0.418 61.706 62.100 0.039 0.000 1.035 112 T CB 0.944 69.814 68.868 0.005 0.000 0.932 112 T HN 0.461 nan 8.240 nan 0.000 0.469 113 V N 3.992 123.967 119.914 0.101 0.000 2.417 113 V HA 0.496 4.615 4.120 -0.002 0.000 0.291 113 V C 0.151 176.296 176.094 0.085 0.000 1.024 113 V CA -0.696 61.630 62.300 0.043 0.000 0.861 113 V CB 1.934 33.732 31.823 -0.042 0.000 0.985 113 V HN 0.955 nan 8.190 nan 0.000 0.436 114 T N 4.305 118.887 114.554 0.047 0.000 2.809 114 T HA 0.511 4.859 4.350 -0.002 0.000 0.284 114 T C -0.472 174.290 174.700 0.104 0.000 0.992 114 T CA -0.370 61.779 62.100 0.082 0.000 0.957 114 T CB 1.497 70.380 68.868 0.026 0.000 0.942 114 T HN 0.318 nan 8.240 nan 0.000 0.439 115 V N 3.238 123.232 119.914 0.132 0.000 2.334 115 V HA 0.773 4.892 4.120 -0.002 0.000 0.281 115 V C 0.045 176.227 176.094 0.145 0.000 1.016 115 V CA -0.315 62.056 62.300 0.117 0.000 0.832 115 V CB 1.175 33.060 31.823 0.103 0.000 0.999 115 V HN 0.920 nan 8.190 nan 0.000 0.439 116 S N 2.651 118.444 115.700 0.156 0.000 2.552 116 S HA 0.388 4.856 4.470 -0.002 0.000 0.272 116 S C 0.565 175.220 174.600 0.093 0.000 1.150 116 S CA -0.304 57.985 58.200 0.149 0.000 0.849 116 S CB 2.323 65.706 63.200 0.306 0.000 1.113 116 S HN 0.566 nan 8.310 nan 0.000 0.458 117 S N 1.331 117.041 115.700 0.016 0.000 2.548 117 S HA 0.335 4.804 4.470 -0.002 0.000 0.215 117 S C 0.774 175.341 174.600 -0.055 0.000 0.976 117 S CA 0.311 58.506 58.200 -0.008 0.000 0.908 117 S CB 0.012 63.198 63.200 -0.024 0.000 0.781 117 S HN 0.915 nan 8.310 nan 0.000 0.519 118 A N 2.378 125.099 122.820 -0.165 0.000 2.498 118 A HA 0.266 4.585 4.320 -0.002 0.000 0.239 118 A C 0.376 177.890 177.584 -0.116 0.000 1.068 118 A CA 0.125 51.952 52.037 -0.350 0.000 0.766 118 A CB 0.264 18.649 19.000 -1.026 0.000 1.003 118 A HN 0.255 nan 8.150 nan 0.000 0.497 119 K N 1.340 121.709 120.400 -0.052 0.000 2.118 119 K HA 0.313 4.632 4.320 -0.002 0.000 0.267 119 K C -0.124 176.623 176.600 0.245 0.000 0.991 119 K CA -0.341 56.007 56.287 0.102 0.000 0.916 119 K CB 1.001 33.533 32.500 0.054 0.000 1.041 119 K HN 0.725 nan 8.250 nan 0.000 0.455 120 T N 2.312 117.031 114.554 0.275 0.000 2.866 120 T HA 0.030 4.379 4.350 -0.002 0.000 0.293 120 T C -0.062 174.793 174.700 0.259 0.000 1.005 120 T CA 0.460 62.746 62.100 0.310 0.000 1.162 120 T CB 0.087 69.074 68.868 0.198 0.000 0.968 120 T HN 0.426 nan 8.240 nan 0.000 0.530 121 T N 6.365 121.112 114.554 0.322 0.000 2.991 121 T HA 0.433 4.781 4.350 -0.002 0.000 0.303 121 T C -2.540 172.286 174.700 0.209 0.000 1.015 121 T CA -1.145 61.087 62.100 0.219 0.000 1.007 121 T CB 2.084 71.053 68.868 0.167 0.000 1.034 121 T HN 0.341 nan 8.240 nan 0.000 0.446 122 P HA 0.301 nan 4.420 nan 0.000 0.272 122 P C -2.771 174.527 177.300 -0.003 0.000 1.230 122 P CA -1.482 61.678 63.100 0.100 0.000 0.788 122 P CB -0.018 31.742 31.700 0.100 0.000 0.949 123 P HA 0.164 nan 4.420 nan 0.000 0.279 123 P C -0.458 176.784 177.300 -0.096 0.000 1.252 123 P CA -0.226 62.836 63.100 -0.062 0.000 0.811 123 P CB 0.684 32.257 31.700 -0.211 0.000 1.035 124 S N 0.273 115.887 115.700 -0.143 0.000 2.489 124 S HA 0.406 4.875 4.470 -0.002 0.000 0.291 124 S C -0.174 174.091 174.600 -0.557 0.000 1.151 124 S CA -0.575 57.422 58.200 -0.338 0.000 1.082 124 S CB 0.761 63.733 63.200 -0.380 0.000 1.019 124 S HN 0.192 nan 8.310 nan 0.000 0.492 125 V N 4.451 124.042 119.914 -0.538 0.000 2.378 125 V HA 0.407 4.525 4.120 -0.002 0.000 0.288 125 V C -1.456 174.404 176.094 -0.390 0.000 1.016 125 V CA -0.704 61.351 62.300 -0.410 0.000 0.840 125 V CB 0.403 32.097 31.823 -0.215 0.000 0.994 125 V HN 0.765 nan 8.190 nan 0.000 0.431 126 Y N 6.118 126.437 120.300 0.033 0.000 2.352 126 Y HA 0.545 5.093 4.550 -0.003 0.000 0.339 126 Y C -2.094 173.842 175.900 0.061 0.000 0.992 126 Y CA -3.562 54.565 58.100 0.045 0.000 1.100 126 Y CB 1.400 39.888 38.460 0.047 0.000 1.192 126 Y HN 0.408 nan 8.280 nan 0.000 0.458 127 P HA 0.157 nan 4.420 nan 0.000 0.271 127 P C -0.918 176.489 177.300 0.177 0.000 1.216 127 P CA 0.042 63.255 63.100 0.188 0.000 0.771 127 P CB 1.225 33.031 31.700 0.176 0.000 0.864 128 L N 2.748 124.067 121.223 0.161 0.000 2.295 128 L HA 0.646 4.984 4.340 -0.002 0.000 0.281 128 L C 0.414 177.321 176.870 0.063 0.000 1.018 128 L CA -0.572 54.335 54.840 0.111 0.000 0.841 128 L CB 1.324 43.447 42.059 0.107 0.000 1.218 128 L HN 0.390 nan 8.230 nan 0.000 0.424 129 A N 4.592 127.458 122.820 0.076 0.000 2.380 129 A HA 0.976 5.295 4.320 -0.002 0.000 0.315 129 A C -2.589 175.042 177.584 0.078 0.000 1.101 129 A CA -1.482 50.598 52.037 0.072 0.000 0.771 129 A CB 1.126 20.257 19.000 0.218 0.000 1.287 129 A HN 0.422 nan 8.150 nan 0.000 0.436 130 P HA 0.354 nan 4.420 nan 0.000 0.272 130 P C 0.541 177.895 177.300 0.091 0.000 1.230 130 P CA 0.079 63.222 63.100 0.072 0.000 0.788 130 P CB 0.400 32.148 31.700 0.080 0.000 0.949 131 G N 0.493 109.331 108.800 0.063 0.000 2.474 131 G HA2 0.113 4.072 3.960 -0.002 0.000 0.233 131 G HA3 0.113 4.072 3.960 -0.002 0.000 0.233 131 G C 1.225 176.163 174.900 0.063 0.000 1.278 131 G CA 0.159 45.292 45.100 0.055 0.000 0.861 131 G HN 0.545 nan 8.290 nan 0.000 0.567 132 S N 1.204 116.936 115.700 0.054 0.000 2.400 132 S HA -0.123 4.346 4.470 -0.002 0.000 0.232 132 S C 2.162 176.787 174.600 0.041 0.000 1.025 132 S CA 1.384 59.614 58.200 0.049 0.000 0.993 132 S CB -0.153 63.068 63.200 0.035 0.000 0.808 132 S HN 1.154 nan 8.310 nan 0.000 0.478 133 A N 1.076 123.917 122.820 0.035 0.000 2.307 133 A HA 0.729 5.048 4.320 -0.002 0.000 0.218 133 A C 1.020 178.623 177.584 0.032 0.000 1.228 133 A CA 0.146 52.200 52.037 0.028 0.000 0.857 133 A CB -0.778 18.235 19.000 0.021 0.000 0.897 133 A HN 0.759 nan 8.150 nan 0.000 0.495 134 A N -0.019 122.826 122.820 0.042 0.000 2.445 134 A HA 0.400 4.719 4.320 -0.002 0.000 0.242 134 A C 0.376 177.987 177.584 0.044 0.000 1.075 134 A CA -0.126 51.937 52.037 0.043 0.000 0.777 134 A CB 0.085 19.117 19.000 0.053 0.000 1.013 134 A HN 0.530 nan 8.150 nan 0.000 0.493 135 Q N 1.366 121.188 119.800 0.037 0.000 2.303 135 Q HA 0.297 4.636 4.340 -0.002 0.000 0.257 135 Q C -0.096 175.927 176.000 0.040 0.000 0.941 135 Q CA -0.290 55.533 55.803 0.034 0.000 0.931 135 Q CB 0.851 29.604 28.738 0.024 0.000 1.215 135 Q HN 0.782 nan 8.270 nan 0.000 0.437 136 T N 3.621 118.202 114.554 0.045 0.000 2.867 136 T HA 0.116 4.465 4.350 -0.002 0.000 0.297 136 T C -0.411 174.311 174.700 0.038 0.000 0.989 136 T CA 0.051 62.183 62.100 0.052 0.000 1.159 136 T CB -0.017 68.884 68.868 0.055 0.000 0.928 136 T HN 0.648 nan 8.240 nan 0.000 0.538 137 N N 3.529 122.251 118.700 0.037 0.000 2.711 137 N HA 0.322 5.061 4.740 -0.002 0.000 0.263 137 N C -0.011 175.512 175.510 0.022 0.000 1.667 137 N CA 0.282 53.347 53.050 0.025 0.000 0.785 137 N CB 0.619 39.117 38.487 0.019 0.000 1.231 137 N HN 0.783 nan 8.380 nan 0.000 0.503 138 S N 0.266 115.981 115.700 0.025 0.000 4.141 138 S HA -0.243 4.226 4.470 -0.002 0.000 0.622 138 S C -0.010 174.604 174.600 0.023 0.000 1.894 138 S CA 0.543 58.755 58.200 0.021 0.000 4.238 138 S CB -0.832 62.376 63.200 0.013 0.000 0.205 138 S HN 0.372 nan 8.310 nan 0.000 0.486 139 M N 1.758 121.363 119.600 0.009 0.000 2.246 139 M HA 0.341 4.820 4.480 -0.002 0.000 0.327 139 M C 0.301 176.596 176.300 -0.008 0.000 1.090 139 M CA 0.590 55.887 55.300 -0.005 0.000 1.087 139 M CB -0.374 32.216 32.600 -0.018 0.000 1.587 139 M HN 0.640 nan 8.290 nan 0.000 0.444 140 V N 3.174 123.069 119.914 -0.032 0.000 2.540 140 V HA 0.486 4.605 4.120 -0.002 0.000 0.302 140 V C -0.502 175.499 176.094 -0.155 0.000 1.035 140 V CA -0.334 61.927 62.300 -0.064 0.000 0.873 140 V CB 2.336 34.144 31.823 -0.025 0.000 0.992 140 V HN 0.972 nan 8.190 nan 0.000 0.428 141 T N 8.308 122.773 114.554 -0.148 0.000 2.767 141 T HA 0.640 4.989 4.350 -0.002 0.000 0.284 141 T C -0.245 174.308 174.700 -0.246 0.000 0.973 141 T CA -0.109 61.883 62.100 -0.180 0.000 0.996 141 T CB 0.807 69.620 68.868 -0.091 0.000 0.927 141 T HN 0.526 nan 8.240 nan 0.000 0.456 142 L N 1.618 122.636 121.223 -0.342 0.000 2.267 142 L HA 0.999 5.338 4.340 -0.002 0.000 0.264 142 L C 0.645 177.400 176.870 -0.191 0.000 1.021 142 L CA -1.124 53.520 54.840 -0.328 0.000 0.861 142 L CB 1.885 43.632 42.059 -0.521 0.000 1.443 142 L HN 0.800 nan 8.230 nan 0.000 0.475 143 G N -1.122 107.685 108.800 0.012 0.000 2.559 143 G HA2 0.508 4.466 3.960 -0.002 0.000 0.291 143 G HA3 0.508 4.466 3.960 -0.002 0.000 0.291 143 G C -2.321 172.845 174.900 0.442 0.000 1.424 143 G CA -0.345 44.912 45.100 0.262 0.000 0.786 143 G HN 0.561 nan 8.290 nan 0.000 0.485 144 c N -0.140 118.728 118.600 0.447 0.000 2.498 144 c HA 0.716 5.285 4.570 -0.002 0.000 0.316 144 c C -0.348 173.847 174.090 0.175 0.000 1.209 144 c CA -0.596 55.866 56.329 0.222 0.000 1.518 144 c CB 0.778 43.293 42.510 0.008 0.000 2.147 144 c HN 0.794 nan 8.230 nan 0.000 0.483 145 L N 4.804 126.119 121.223 0.153 0.000 2.282 145 L HA 0.728 5.067 4.340 -0.002 0.000 0.288 145 L C -0.637 176.272 176.870 0.065 0.000 1.033 145 L CA 0.218 55.149 54.840 0.153 0.000 0.807 145 L CB 1.209 43.405 42.059 0.228 0.000 1.209 145 L HN 0.497 nan 8.230 nan 0.000 0.423 146 V N 5.750 125.709 119.914 0.075 0.000 2.326 146 V HA 0.502 4.621 4.120 -0.002 0.000 0.281 146 V C -0.089 176.101 176.094 0.160 0.000 1.015 146 V CA -0.650 61.667 62.300 0.029 0.000 0.823 146 V CB 0.959 32.774 31.823 -0.014 0.000 1.009 146 V HN 0.802 nan 8.190 nan 0.000 0.436 147 K N 2.809 123.258 120.400 0.081 0.000 2.328 147 K HA 0.695 5.014 4.320 -0.002 0.000 0.246 147 K C 0.747 177.428 176.600 0.134 0.000 0.955 147 K CA 0.098 56.471 56.287 0.143 0.000 0.817 147 K CB 1.888 34.491 32.500 0.172 0.000 1.208 147 K HN 0.855 nan 8.250 nan 0.000 0.432 148 G N 2.244 111.098 108.800 0.090 0.000 2.246 148 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.273 148 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.273 148 G C -0.713 174.239 174.900 0.086 0.000 1.055 148 G CA 1.090 46.222 45.100 0.053 0.000 0.851 148 G HN 0.597 nan 8.290 nan 0.000 0.500 149 Y N -2.110 118.212 120.300 0.037 0.000 2.528 149 Y HA 0.878 5.428 4.550 -0.001 0.000 0.335 149 Y C -0.436 175.608 175.900 0.240 0.000 1.093 149 Y CA -2.990 55.091 58.100 -0.032 0.000 1.134 149 Y CB 1.525 39.769 38.460 -0.360 0.000 1.253 149 Y HN 0.434 nan 8.280 nan 0.000 0.478 150 F N 2.994 123.071 119.950 0.212 0.000 2.672 150 F HA 0.617 5.143 4.527 -0.001 0.000 0.311 150 F C -3.033 173.027 175.800 0.433 0.000 1.113 150 F CA -1.995 56.192 58.000 0.311 0.000 0.996 150 F CB 2.222 41.306 39.000 0.141 0.000 1.286 150 F HN 0.451 nan 8.300 nan 0.000 0.441 151 P HA 0.267 nan 4.420 nan 0.000 0.321 151 P C -1.004 176.267 177.300 -0.048 0.000 1.304 151 P CA -0.284 62.356 63.100 -0.766 0.000 0.759 151 P CB 0.877 32.007 31.700 -0.949 0.000 1.385 152 E N 0.267 120.305 120.200 -0.270 0.000 2.418 152 E HA 0.161 4.510 4.350 -0.002 0.000 0.261 152 E C -1.774 174.771 176.600 -0.091 0.000 1.070 152 E CA -0.583 55.699 56.400 -0.197 0.000 0.931 152 E CB -0.370 29.096 29.700 -0.390 0.000 0.954 152 E HN 0.422 nan 8.360 nan 0.000 0.439 153 P HA 0.407 nan 4.420 nan 0.000 0.291 153 P C -0.993 176.293 177.300 -0.023 0.000 1.304 153 P CA -0.676 62.395 63.100 -0.048 0.000 0.929 153 P CB 1.508 33.168 31.700 -0.066 0.000 1.317 154 V N 0.032 119.869 119.914 -0.128 0.000 2.769 154 V HA 0.575 4.694 4.120 -0.002 0.000 0.312 154 V C 0.251 176.255 176.094 -0.150 0.000 1.061 154 V CA -0.353 61.814 62.300 -0.221 0.000 0.931 154 V CB 2.078 33.539 31.823 -0.604 0.000 1.010 154 V HN 0.899 nan 8.190 nan 0.000 0.433 155 T N 1.210 115.683 114.554 -0.135 0.000 2.888 155 T HA 0.842 5.191 4.350 -0.002 0.000 0.284 155 T C -1.006 173.612 174.700 -0.138 0.000 1.017 155 T CA -0.679 61.357 62.100 -0.108 0.000 1.022 155 T CB 1.763 70.580 68.868 -0.085 0.000 1.013 155 T HN 0.385 nan 8.240 nan 0.000 0.465 156 V N 2.902 122.739 119.914 -0.127 0.000 2.638 156 V HA 0.732 4.850 4.120 -0.002 0.000 0.306 156 V C 0.170 176.150 176.094 -0.190 0.000 1.052 156 V CA -0.731 61.450 62.300 -0.197 0.000 0.885 156 V CB 1.915 33.632 31.823 -0.176 0.000 0.999 156 V HN 1.334 nan 8.190 nan 0.000 0.424 157 T N -0.082 114.304 114.554 -0.280 0.000 2.916 157 T HA 0.745 5.094 4.350 -0.002 0.000 0.292 157 T C -1.328 173.131 174.700 -0.401 0.000 1.064 157 T CA -0.744 61.237 62.100 -0.197 0.000 1.011 157 T CB 1.890 70.708 68.868 -0.083 0.000 1.152 157 T HN 0.434 nan 8.240 nan 0.000 0.510 158 W N 0.667 121.952 121.300 -0.026 0.000 2.573 158 W HA 0.545 5.204 4.660 -0.003 0.000 0.326 158 W C 0.005 176.516 176.519 -0.012 0.000 1.049 158 W CA -0.412 56.921 57.345 -0.020 0.000 1.220 158 W CB 0.675 30.117 29.460 -0.030 0.000 1.373 158 W HN 0.754 nan 8.180 nan 0.000 0.507 159 N N 1.867 120.683 118.700 0.193 0.000 2.705 159 N HA -0.247 4.491 4.740 -0.002 0.000 0.255 159 N C 0.376 175.926 175.510 0.066 0.000 1.008 159 N CA 1.531 54.654 53.050 0.120 0.000 0.742 159 N CB -1.631 36.937 38.487 0.135 0.000 0.906 159 N HN 0.568 nan 8.380 nan 0.000 0.541 160 S N -2.887 112.827 115.700 0.024 0.000 3.225 160 S HA -0.213 4.256 4.470 -0.002 0.000 0.308 160 S C 1.370 175.976 174.600 0.010 0.000 1.270 160 S CA 2.190 60.391 58.200 0.001 0.000 1.011 160 S CB -1.357 61.844 63.200 0.003 0.000 1.138 160 S HN 1.626 nan 8.310 nan 0.000 0.661 161 G N -0.798 108.023 108.800 0.035 0.000 2.205 161 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.180 161 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.180 161 G C 0.720 175.648 174.900 0.046 0.000 1.004 161 G CA 0.685 45.807 45.100 0.037 0.000 0.670 161 G HN 1.431 nan 8.290 nan 0.000 0.496 162 S N -0.603 115.129 115.700 0.054 0.000 2.478 162 S HA 0.394 4.862 4.470 -0.002 0.000 0.222 162 S C 1.045 175.677 174.600 0.053 0.000 1.008 162 S CA 0.072 58.299 58.200 0.046 0.000 0.928 162 S CB 0.197 63.422 63.200 0.042 0.000 0.781 162 S HN 0.436 nan 8.310 nan 0.000 0.518 163 L N 3.144 124.420 121.223 0.088 0.000 2.268 163 L HA 0.333 4.671 4.340 -0.002 0.000 0.289 163 L C 0.907 177.819 176.870 0.071 0.000 1.064 163 L CA -0.328 54.555 54.840 0.073 0.000 0.824 163 L CB 1.201 43.322 42.059 0.103 0.000 1.202 163 L HN 0.454 nan 8.230 nan 0.000 0.433 164 S N 0.341 116.050 115.700 0.016 0.000 2.591 164 S HA 0.120 4.588 4.470 -0.002 0.000 0.235 164 S C 0.836 175.411 174.600 -0.040 0.000 1.074 164 S CA -0.245 57.959 58.200 0.006 0.000 0.925 164 S CB 0.510 63.710 63.200 -0.001 0.000 0.818 164 S HN 0.444 nan 8.310 nan 0.000 0.535 165 S N -0.266 115.394 115.700 -0.067 0.000 2.690 165 S HA 0.587 5.056 4.470 -0.002 0.000 0.291 165 S C 0.861 175.366 174.600 -0.158 0.000 1.138 165 S CA 0.251 58.388 58.200 -0.106 0.000 1.013 165 S CB 0.899 64.051 63.200 -0.080 0.000 1.053 165 S HN 1.375 nan 8.310 nan 0.000 0.539 166 G N 0.445 109.122 108.800 -0.205 0.000 2.143 166 G HA2 -0.186 3.772 3.960 -0.002 0.000 0.249 166 G HA3 -0.186 3.772 3.960 -0.002 0.000 0.249 166 G C -0.175 174.511 174.900 -0.357 0.000 0.981 166 G CA 0.183 45.133 45.100 -0.250 0.000 0.665 166 G HN 0.798 nan 8.290 nan 0.000 0.528 167 V N 2.038 121.718 119.914 -0.389 0.000 2.483 167 V HA 0.617 4.736 4.120 -0.002 0.000 0.295 167 V C -0.107 175.690 176.094 -0.494 0.000 1.035 167 V CA -0.885 61.210 62.300 -0.343 0.000 0.896 167 V CB 1.669 33.412 31.823 -0.133 0.000 0.986 167 V HN 0.346 nan 8.190 nan 0.000 0.447 168 H N 2.192 121.189 119.070 -0.121 0.000 2.727 168 H HA 0.406 4.961 4.556 -0.002 0.000 0.330 168 H C -0.603 174.545 175.328 -0.300 0.000 0.986 168 H CA -0.378 55.496 56.048 -0.291 0.000 1.251 168 H CB 2.012 31.521 29.762 -0.422 0.000 1.493 168 H HN 0.518 nan 8.280 nan 0.000 0.515 169 T N 5.137 119.592 114.554 -0.166 0.000 2.788 169 T HA 0.294 4.643 4.350 -0.002 0.000 0.296 169 T C 0.167 174.791 174.700 -0.126 0.000 1.009 169 T CA -0.501 61.581 62.100 -0.031 0.000 0.949 169 T CB 0.013 68.916 68.868 0.059 0.000 0.946 169 T HN 0.179 nan 8.240 nan 0.000 0.453 170 F N 3.801 123.823 119.950 0.119 0.000 2.389 170 F HA 0.384 4.910 4.527 -0.002 0.000 0.337 170 F C -1.670 174.183 175.800 0.089 0.000 1.112 170 F CA -2.484 55.573 58.000 0.096 0.000 1.192 170 F CB 0.041 39.093 39.000 0.088 0.000 1.185 170 F HN 0.325 nan 8.300 nan 0.000 0.552 171 P HA 0.050 nan 4.420 nan 0.000 0.262 171 P C -0.765 176.655 177.300 0.201 0.000 1.182 171 P CA -0.090 63.114 63.100 0.173 0.000 0.761 171 P CB 0.266 32.058 31.700 0.152 0.000 0.795 172 A N 3.421 126.347 122.820 0.176 0.000 2.483 172 A HA 0.297 4.616 4.320 -0.002 0.000 0.238 172 A C -0.028 177.717 177.584 0.268 0.000 1.070 172 A CA 0.115 52.289 52.037 0.228 0.000 0.770 172 A CB 0.014 19.106 19.000 0.154 0.000 1.008 172 A HN 0.393 nan 8.150 nan 0.000 0.497 173 V N 3.027 123.105 119.914 0.273 0.000 2.604 173 V HA 0.383 4.502 4.120 -0.002 0.000 0.305 173 V C -0.436 175.733 176.094 0.125 0.000 1.043 173 V CA -0.596 61.826 62.300 0.203 0.000 0.888 173 V CB 1.549 33.437 31.823 0.108 0.000 0.995 173 V HN 0.826 nan 8.190 nan 0.000 0.429 174 L N 4.482 125.687 121.223 -0.031 0.000 2.275 174 L HA 0.620 4.959 4.340 -0.002 0.000 0.288 174 L C -0.303 176.449 176.870 -0.196 0.000 1.046 174 L CA 0.488 55.105 54.840 -0.370 0.000 0.805 174 L CB 1.214 42.947 42.059 -0.542 0.000 1.193 174 L HN 0.853 nan 8.230 nan 0.000 0.426 175 Q N 3.310 122.991 119.800 -0.198 0.000 2.285 175 Q HA 0.476 4.815 4.340 -0.002 0.000 0.269 175 Q C -0.078 175.838 176.000 -0.139 0.000 1.030 175 Q CA 0.091 55.818 55.803 -0.126 0.000 0.788 175 Q CB 1.543 30.237 28.738 -0.073 0.000 1.266 175 Q HN 0.902 nan 8.270 nan 0.000 0.438 176 S N 3.412 119.037 115.700 -0.124 0.000 3.631 176 S HA -0.216 4.253 4.470 -0.002 0.000 0.366 176 S C -0.235 174.256 174.600 -0.181 0.000 0.993 176 S CA 1.121 59.246 58.200 -0.125 0.000 1.167 176 S CB -1.810 61.335 63.200 -0.091 0.000 0.909 176 S HN 1.072 nan 8.310 nan 0.000 0.478 177 D N -0.835 119.420 120.400 -0.241 0.000 2.983 177 D HA -0.192 4.446 4.640 -0.002 0.000 0.225 177 D C -0.102 175.971 176.300 -0.379 0.000 1.174 177 D CA 1.751 55.526 54.000 -0.375 0.000 0.831 177 D CB -1.248 39.301 40.800 -0.418 0.000 1.104 177 D HN 0.821 nan 8.370 nan 0.000 0.421 178 L N -0.343 120.711 121.223 -0.281 0.000 2.401 178 L HA 0.440 4.779 4.340 -0.002 0.000 0.266 178 L C -0.182 176.496 176.870 -0.320 0.000 0.991 178 L CA -1.019 53.695 54.840 -0.210 0.000 0.818 178 L CB 1.524 43.515 42.059 -0.113 0.000 1.321 178 L HN -0.221 nan 8.230 nan 0.000 0.413 179 Y N 0.422 120.503 120.300 -0.365 0.000 2.320 179 Y HA 0.530 5.080 4.550 -0.001 0.000 0.324 179 Y C 0.394 176.023 175.900 -0.451 0.000 1.190 179 Y CA -0.163 57.613 58.100 -0.539 0.000 1.215 179 Y CB 1.949 39.745 38.460 -1.107 0.000 1.221 179 Y HN 0.400 nan 8.280 nan 0.000 0.486 180 T N 4.792 119.370 114.554 0.041 0.000 2.886 180 T HA 0.633 4.982 4.350 -0.002 0.000 0.292 180 T C -1.396 173.447 174.700 0.237 0.000 1.012 180 T CA -0.720 61.470 62.100 0.149 0.000 0.982 180 T CB 1.181 70.109 68.868 0.099 0.000 1.018 180 T HN 0.585 nan 8.240 nan 0.000 0.451 181 L N 1.938 123.337 121.223 0.293 0.000 2.415 181 L HA 0.913 5.251 4.340 -0.002 0.000 0.256 181 L C -0.942 176.058 176.870 0.218 0.000 1.010 181 L CA -0.546 54.453 54.840 0.264 0.000 0.826 181 L CB 2.166 44.404 42.059 0.297 0.000 1.405 181 L HN 0.792 nan 8.230 nan 0.000 0.410 182 S N 1.156 117.005 115.700 0.248 0.000 2.632 182 S HA 0.808 5.277 4.470 -0.002 0.000 0.289 182 S C -0.874 173.962 174.600 0.393 0.000 1.115 182 S CA -0.665 57.688 58.200 0.255 0.000 0.889 182 S CB 1.751 65.048 63.200 0.163 0.000 1.116 182 S HN 0.765 nan 8.310 nan 0.000 0.486 183 S N 0.786 116.719 115.700 0.390 0.000 2.575 183 S HA 0.727 5.195 4.470 -0.002 0.000 0.278 183 S C -0.786 174.118 174.600 0.507 0.000 1.139 183 S CA -0.462 58.024 58.200 0.476 0.000 0.954 183 S CB 1.161 64.635 63.200 0.456 0.000 1.054 183 S HN 1.340 nan 8.310 nan 0.000 0.483 184 S N 2.899 118.825 115.700 0.377 0.000 2.578 184 S HA 0.865 5.334 4.470 -0.002 0.000 0.301 184 S C -0.802 173.679 174.600 -0.200 0.000 1.091 184 S CA -0.713 57.567 58.200 0.134 0.000 1.032 184 S CB 1.615 64.942 63.200 0.212 0.000 1.064 184 S HN 1.007 nan 8.310 nan 0.000 0.508 185 V N 1.752 121.348 119.914 -0.531 0.000 2.760 185 V HA 0.704 4.822 4.120 -0.002 0.000 0.309 185 V C -1.070 174.742 176.094 -0.470 0.000 1.077 185 V CA -0.171 61.694 62.300 -0.724 0.000 0.910 185 V CB 2.323 33.268 31.823 -1.463 0.000 1.008 185 V HN 1.145 nan 8.190 nan 0.000 0.424 186 T N 6.102 120.459 114.554 -0.330 0.000 2.792 186 T HA 0.692 5.041 4.350 -0.002 0.000 0.280 186 T C -0.556 174.028 174.700 -0.194 0.000 0.990 186 T CA -0.295 61.672 62.100 -0.223 0.000 0.960 186 T CB 1.292 70.084 68.868 -0.127 0.000 0.939 186 T HN 1.133 nan 8.240 nan 0.000 0.439 187 V N 1.620 121.433 119.914 -0.169 0.000 3.078 187 V HA 0.841 4.960 4.120 -0.002 0.000 0.311 187 V C -3.134 172.932 176.094 -0.047 0.000 1.138 187 V CA -3.288 58.950 62.300 -0.103 0.000 1.007 187 V CB 1.929 33.693 31.823 -0.098 0.000 1.045 187 V HN 0.473 nan 8.190 nan 0.000 0.432 188 P HA 0.221 nan 4.420 nan 0.000 0.270 188 P C 0.985 178.318 177.300 0.054 0.000 1.223 188 P CA 0.378 63.487 63.100 0.015 0.000 0.785 188 P CB 0.846 32.556 31.700 0.017 0.000 0.923 189 S N 1.516 117.250 115.700 0.057 0.000 2.378 189 S HA -0.188 4.281 4.470 -0.002 0.000 0.221 189 S C 1.913 176.579 174.600 0.111 0.000 1.037 189 S CA 2.431 60.684 58.200 0.089 0.000 1.069 189 S CB -1.168 62.069 63.200 0.063 0.000 1.006 189 S HN 0.633 nan 8.310 nan 0.000 0.423 190 S N 0.007 115.750 115.700 0.072 0.000 2.442 190 S HA -0.065 4.404 4.470 -0.002 0.000 0.236 190 S C 1.753 176.397 174.600 0.073 0.000 1.007 190 S CA 1.445 59.679 58.200 0.058 0.000 0.965 190 S CB -1.193 62.028 63.200 0.034 0.000 0.773 190 S HN 0.604 nan 8.310 nan 0.000 0.504 191 T N 0.444 115.055 114.554 0.095 0.000 2.881 191 T HA -0.029 4.319 4.350 -0.002 0.000 0.270 191 T C 0.317 175.138 174.700 0.201 0.000 1.068 191 T CA 1.018 63.186 62.100 0.113 0.000 1.131 191 T CB -0.216 68.707 68.868 0.091 0.000 0.871 191 T HN 0.664 nan 8.240 nan 0.000 0.479 192 W N 0.606 121.905 121.300 -0.002 0.000 2.492 192 W HA 0.404 5.063 4.660 -0.002 0.000 0.373 192 W C -2.079 174.445 176.519 0.009 0.000 1.323 192 W CA -1.738 55.610 57.345 0.004 0.000 1.406 192 W CB 0.279 29.738 29.460 -0.001 0.000 1.398 192 W HN -0.092 nan 8.180 nan 0.000 0.671 193 P HA -0.428 nan 4.420 nan 0.000 0.228 193 P C 1.506 178.642 177.300 -0.275 0.000 0.675 193 P CA 3.914 66.573 63.100 -0.735 0.000 1.127 193 P CB -1.296 30.094 31.700 -0.516 0.000 0.557 194 S N -0.673 114.947 115.700 -0.133 0.000 2.414 194 S HA -0.224 4.245 4.470 -0.002 0.000 0.238 194 S C 0.689 175.290 174.600 0.002 0.000 1.055 194 S CA 1.598 59.772 58.200 -0.043 0.000 1.174 194 S CB -0.913 62.284 63.200 -0.004 0.000 1.087 194 S HN 0.397 nan 8.310 nan 0.000 0.428 195 E N 2.300 122.536 120.200 0.060 0.000 2.200 195 E HA 0.307 4.655 4.350 -0.002 0.000 0.283 195 E C -0.515 176.180 176.600 0.158 0.000 1.015 195 E CA -0.235 56.222 56.400 0.096 0.000 0.819 195 E CB 0.489 30.253 29.700 0.107 0.000 1.081 195 E HN 0.185 nan 8.360 nan 0.000 0.397 196 T N 1.669 116.299 114.554 0.128 0.000 2.934 196 T HA 0.131 4.480 4.350 -0.002 0.000 0.306 196 T C 0.263 175.098 174.700 0.224 0.000 1.042 196 T CA -0.099 62.099 62.100 0.164 0.000 1.145 196 T CB 0.318 69.252 68.868 0.111 0.000 0.982 196 T HN 0.185 nan 8.240 nan 0.000 0.544 197 V N 4.013 124.109 119.914 0.304 0.000 2.483 197 V HA 0.527 4.645 4.120 -0.002 0.000 0.297 197 V C 0.058 176.337 176.094 0.308 0.000 1.027 197 V CA -0.722 61.754 62.300 0.292 0.000 0.855 197 V CB 2.076 34.033 31.823 0.223 0.000 0.995 197 V HN 1.036 nan 8.190 nan 0.000 0.424 198 T N 3.326 118.057 114.554 0.294 0.000 2.912 198 T HA 0.447 4.796 4.350 -0.002 0.000 0.299 198 T C -0.379 174.342 174.700 0.035 0.000 1.052 198 T CA -0.490 61.712 62.100 0.170 0.000 0.996 198 T CB 1.552 70.470 68.868 0.083 0.000 1.070 198 T HN 0.956 nan 8.240 nan 0.000 0.465 199 c N 2.464 120.884 118.600 -0.301 0.000 2.358 199 c HA 0.814 5.383 4.570 -0.002 0.000 0.342 199 c C -0.298 173.513 174.090 -0.464 0.000 1.234 199 c CA -1.063 54.746 56.329 -0.867 0.000 1.969 199 c CB -0.704 40.933 42.510 -1.455 0.000 2.346 199 c HN 0.918 nan 8.230 nan 0.000 0.525 200 N N 1.608 120.045 118.700 -0.439 0.000 2.407 200 N HA 0.602 5.341 4.740 -0.002 0.000 0.277 200 N C -1.316 174.041 175.510 -0.255 0.000 0.995 200 N CA -0.550 52.346 53.050 -0.257 0.000 0.903 200 N CB 1.973 40.356 38.487 -0.173 0.000 1.218 200 N HN 0.616 nan 8.380 nan 0.000 0.487 201 V N 1.405 121.196 119.914 -0.206 0.000 2.349 201 V HA 0.670 4.789 4.120 -0.002 0.000 0.284 201 V C -0.238 175.768 176.094 -0.146 0.000 1.014 201 V CA -0.815 61.366 62.300 -0.199 0.000 0.826 201 V CB 1.011 32.704 31.823 -0.216 0.000 1.009 201 V HN 0.826 nan 8.190 nan 0.000 0.431 202 A N 3.170 125.912 122.820 -0.130 0.000 2.301 202 A HA 0.691 5.010 4.320 -0.002 0.000 0.298 202 A C -0.454 177.094 177.584 -0.060 0.000 1.185 202 A CA -0.242 51.742 52.037 -0.088 0.000 0.830 202 A CB 0.211 19.160 19.000 -0.084 0.000 1.112 202 A HN 0.966 nan 8.150 nan 0.000 0.508 203 H N 3.563 122.542 119.070 -0.152 0.000 2.423 203 H HA 0.414 4.968 4.556 -0.002 0.000 0.237 203 H C -2.419 172.857 175.328 -0.088 0.000 1.391 203 H CA -2.001 53.957 56.048 -0.150 0.000 1.453 203 H CB 1.032 30.702 29.762 -0.153 0.000 1.484 203 H HN 0.341 nan 8.280 nan 0.000 0.505 204 P HA -0.169 nan 4.420 nan 0.000 0.217 204 P C 1.353 178.471 177.300 -0.302 0.000 1.148 204 P CA 1.805 64.770 63.100 -0.225 0.000 0.828 204 P CB 0.215 31.817 31.700 -0.163 0.000 0.783 205 A N -0.066 122.439 122.820 -0.524 0.000 2.024 205 A HA -0.164 4.155 4.320 -0.002 0.000 0.220 205 A C 2.088 179.531 177.584 -0.234 0.000 1.164 205 A CA 2.185 54.000 52.037 -0.370 0.000 0.643 205 A CB -1.255 17.519 19.000 -0.376 0.000 0.806 205 A HN 0.374 nan 8.150 nan 0.000 0.451 206 S N -2.446 113.098 115.700 -0.261 0.000 2.578 206 S HA 0.286 4.755 4.470 -0.002 0.000 0.231 206 S C 0.552 175.144 174.600 -0.013 0.000 0.994 206 S CA 0.734 58.928 58.200 -0.010 0.000 0.956 206 S CB -0.255 63.074 63.200 0.216 0.000 0.870 206 S HN 0.779 nan 8.310 nan 0.000 0.494 207 S N 0.761 116.422 115.700 -0.066 0.000 3.533 207 S HA -0.144 4.325 4.470 -0.002 0.000 0.347 207 S C 0.203 174.793 174.600 -0.017 0.000 1.101 207 S CA 1.069 59.244 58.200 -0.042 0.000 1.009 207 S CB -2.435 60.749 63.200 -0.027 0.000 0.916 207 S HN 0.751 nan 8.310 nan 0.000 0.496 208 T N 2.275 116.830 114.554 0.001 0.000 2.845 208 T HA 0.525 4.874 4.350 -0.002 0.000 0.288 208 T C -0.023 174.672 174.700 -0.008 0.000 0.980 208 T CA -0.273 61.839 62.100 0.020 0.000 1.071 208 T CB 1.244 70.158 68.868 0.077 0.000 0.941 208 T HN 0.220 nan 8.240 nan 0.000 0.487 209 K N 2.565 122.951 120.400 -0.023 0.000 2.501 209 K HA 0.640 4.959 4.320 -0.002 0.000 0.252 209 K C -1.545 175.027 176.600 -0.047 0.000 0.934 209 K CA -0.708 55.553 56.287 -0.044 0.000 0.797 209 K CB 1.879 34.352 32.500 -0.045 0.000 1.270 209 K HN 0.526 nan 8.250 nan 0.000 0.431 210 V N -0.475 119.398 119.914 -0.068 0.000 3.087 210 V HA 0.626 4.744 4.120 -0.002 0.000 0.306 210 V C -1.481 174.560 176.094 -0.088 0.000 1.187 210 V CA -0.910 61.350 62.300 -0.066 0.000 0.999 210 V CB 2.223 34.007 31.823 -0.066 0.000 1.049 210 V HN 0.693 nan 8.190 nan 0.000 0.431 211 D N 1.881 122.240 120.400 -0.068 0.000 2.362 211 D HA 0.622 5.261 4.640 -0.002 0.000 0.247 211 D C -1.040 175.230 176.300 -0.050 0.000 1.050 211 D CA -0.386 53.570 54.000 -0.074 0.000 0.839 211 D CB 2.511 43.284 40.800 -0.045 0.000 1.283 211 D HN 0.626 nan 8.370 nan 0.000 0.477 212 K N 1.486 121.850 120.400 -0.060 0.000 2.535 212 K HA 0.208 4.526 4.320 -0.002 0.000 0.253 212 K C -0.662 175.962 176.600 0.041 0.000 0.953 212 K CA -0.639 55.644 56.287 -0.008 0.000 0.863 212 K CB 1.227 33.716 32.500 -0.018 0.000 1.111 212 K HN 0.161 nan 8.250 nan 0.000 0.431 213 K N 4.648 125.096 120.400 0.080 0.000 2.270 213 K HA 0.262 4.581 4.320 -0.002 0.000 0.276 213 K C -0.377 176.339 176.600 0.192 0.000 1.023 213 K CA -0.530 55.839 56.287 0.137 0.000 0.955 213 K CB 0.559 33.133 32.500 0.122 0.000 0.975 213 K HN 0.501 nan 8.250 nan 0.000 0.471 214 I N 5.347 126.084 120.570 0.279 0.000 2.291 214 I HA 0.160 4.329 4.170 -0.002 0.000 0.290 214 I C -0.174 176.250 176.117 0.512 0.000 1.050 214 I CA -0.581 60.922 61.300 0.338 0.000 1.245 214 I CB 0.788 38.951 38.000 0.273 0.000 1.405 214 I HN 0.278 nan 8.210 nan 0.000 0.478 215 V N 8.767 128.913 119.914 0.387 0.000 2.547 215 V HA 0.393 4.511 4.120 -0.002 0.000 0.299 215 V C -1.976 174.309 176.094 0.319 0.000 1.040 215 V CA -1.762 60.714 62.300 0.292 0.000 0.913 215 V CB 1.765 33.669 31.823 0.135 0.000 0.992 215 V HN 0.563 nan 8.190 nan 0.000 0.449 216 P HA 0.144 nan 4.420 nan 0.000 0.265 216 P C -0.354 177.008 177.300 0.103 0.000 1.187 216 P CA 0.064 63.198 63.100 0.057 0.000 0.766 216 P CB 0.384 31.902 31.700 -0.303 0.000 0.820 217 R N 2.251 122.838 120.500 0.144 0.000 2.490 217 R HA 0.348 4.687 4.340 -0.002 0.000 0.278 217 R C -0.316 176.015 176.300 0.051 0.000 1.069 217 R CA -0.251 55.905 56.100 0.093 0.000 1.080 217 R CB 0.299 30.658 30.300 0.097 0.000 1.030 217 R HN 0.547 nan 8.270 nan 0.000 0.491 218 D N 0.842 121.264 120.400 0.036 0.000 2.863 218 D HA 0.133 4.772 4.640 -0.002 0.000 0.245 218 D C -0.146 176.165 176.300 0.019 0.000 1.211 218 D CA -0.732 53.281 54.000 0.021 0.000 0.888 218 D CB 0.845 41.648 40.800 0.007 0.000 1.483 218 D HN 0.403 nan 8.370 nan 0.000 0.533 219 C N 0.000 119.310 119.300 0.017 0.000 2.653 219 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 219 C CA 0.000 59.026 59.018 0.013 0.000 1.963 219 C CB 0.000 27.747 27.740 0.011 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568