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 1ulq_1_A DATA FIRST_RESID 3 DATA SEQUENCE EAWIVEAVRT PIGKHGGALA SVRPDDLLAH ALSVLVDRSG VPKEEVEDVY DATA SEQUENCE AGCANQAGED NRNVARMALL LAGFPVEVAG CTVNRLCGSG LEAVAQAARA DATA SEQUENCE IWAGEGKVYI GSGVESMSRA PYAVPKPERG FPTGNLVMYD TTLGWRFVNP DATA SEQUENCE KMQALYGTES MGETAENLAE MYGIRREEQD RFALLSHQKA VRAWEEGRFQ DATA SEQUENCE DEVVPVPVKR GKEEILVEQD EGPRRDTSLE KLAALRPVFR EGGTVTAGNS DATA SEQUENCE SPLNDGAAAV LLVSDDYAKA HGLRPLARVR AIAVAGVPPR IMGIGPVPAT DATA SEQUENCE RKALERAGLS FSDLGLIELN EAFAAQALAV LREWSLSMED QRLNPNGGAI DATA SEQUENCE ALGHPLGASG ARILTTLVHE MRRRKVQFGL ATMCIGVGQG IAVVVEGM 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.640 176.600 0.067 0.000 1.382 3 E CA 0.000 56.431 56.400 0.052 0.000 0.976 3 E CB 0.000 29.799 29.700 0.164 0.000 0.812 4 A N 1.450 124.495 122.820 0.375 0.000 2.341 4 A HA 0.578 4.898 4.320 -0.001 0.000 0.326 4 A C -1.291 176.546 177.584 0.421 0.000 1.402 4 A CA -0.422 51.745 52.037 0.216 0.000 0.957 4 A CB -0.096 18.873 19.000 -0.051 0.000 1.151 4 A HN 0.208 nan 8.150 nan 0.000 0.533 5 W N 1.973 123.305 121.300 0.053 0.000 2.496 5 W HA 0.531 5.190 4.660 -0.001 0.000 0.327 5 W C -0.201 176.324 176.519 0.010 0.000 1.086 5 W CA -1.460 55.909 57.345 0.041 0.000 1.222 5 W CB 0.800 30.294 29.460 0.056 0.000 1.304 5 W HN 0.410 nan 8.180 nan 0.000 0.547 6 I N 4.291 124.979 120.570 0.196 0.000 2.287 6 I HA 0.029 4.198 4.170 -0.001 0.000 0.290 6 I C 1.139 177.292 176.117 0.060 0.000 1.069 6 I CA -0.292 61.059 61.300 0.086 0.000 1.237 6 I CB 0.548 38.560 38.000 0.021 0.000 1.418 6 I HN 0.318 nan 8.210 nan 0.000 0.481 7 V N 1.741 121.709 119.914 0.090 0.000 3.647 7 V HA 0.360 4.479 4.120 -0.001 0.000 0.279 7 V C 0.178 176.293 176.094 0.035 0.000 1.314 7 V CA 0.338 62.684 62.300 0.076 0.000 1.125 7 V CB -0.313 31.593 31.823 0.138 0.000 0.907 7 V HN 0.780 nan 8.190 nan 0.000 0.434 8 E N -0.080 120.134 120.200 0.023 0.000 2.431 8 E HA 0.720 5.069 4.350 -0.001 0.000 0.287 8 E C -1.283 175.343 176.600 0.043 0.000 1.032 8 E CA 0.363 56.780 56.400 0.028 0.000 0.839 8 E CB 1.717 31.451 29.700 0.057 0.000 1.218 8 E HN 0.544 nan 8.360 nan 0.000 0.424 9 A N 2.174 125.046 122.820 0.087 0.000 2.437 9 A HA 0.761 5.081 4.320 -0.001 0.000 0.293 9 A C -1.228 176.497 177.584 0.235 0.000 1.038 9 A CA -0.169 51.955 52.037 0.146 0.000 0.708 9 A CB 1.003 20.079 19.000 0.127 0.000 1.251 9 A HN 1.066 nan 8.150 nan 0.000 0.409 10 V N -0.139 119.859 119.914 0.140 0.000 3.114 10 V HA 0.993 5.113 4.120 -0.001 0.000 0.308 10 V C -0.712 175.420 176.094 0.064 0.000 1.168 10 V CA -1.006 61.353 62.300 0.099 0.000 1.015 10 V CB 1.839 33.715 31.823 0.088 0.000 1.050 10 V HN 1.489 nan 8.190 nan 0.000 0.433 11 R N 0.157 120.678 120.500 0.035 0.000 2.680 11 R HA 0.759 5.098 4.340 -0.001 0.000 0.269 11 R C -0.539 175.770 176.300 0.016 0.000 1.026 11 R CA -0.040 56.072 56.100 0.021 0.000 0.889 11 R CB 1.807 32.107 30.300 0.000 0.000 1.241 11 R HN 1.036 nan 8.270 nan 0.000 0.463 12 T N -0.403 114.161 114.554 0.017 0.000 2.874 12 T HA 0.522 4.872 4.350 -0.001 0.000 0.281 12 T C -1.995 172.709 174.700 0.007 0.000 0.994 12 T CA -1.757 60.350 62.100 0.012 0.000 1.015 12 T CB 1.208 70.080 68.868 0.007 0.000 1.028 12 T HN 0.512 nan 8.240 nan 0.000 0.523 13 P HA 0.321 nan 4.420 nan 0.000 0.272 13 P C -0.521 176.775 177.300 -0.006 0.000 1.240 13 P CA -0.491 62.625 63.100 0.027 0.000 0.791 13 P CB 0.492 32.205 31.700 0.022 0.000 0.978 14 I N 0.672 121.237 120.570 -0.009 0.000 2.315 14 I HA 0.359 4.528 4.170 -0.001 0.000 0.291 14 I C 1.206 177.312 176.117 -0.018 0.000 1.006 14 I CA -0.199 61.094 61.300 -0.012 0.000 1.265 14 I CB 1.055 39.051 38.000 -0.008 0.000 1.387 14 I HN 0.316 nan 8.210 nan 0.000 0.475 15 G N 5.320 114.108 108.800 -0.021 0.000 2.437 15 G HA2 0.433 4.392 3.960 -0.001 0.000 0.319 15 G HA3 0.433 4.392 3.960 -0.001 0.000 0.319 15 G C -0.510 174.385 174.900 -0.008 0.000 1.158 15 G CA -0.679 44.406 45.100 -0.025 0.000 0.899 15 G HN 0.502 nan 8.290 nan 0.000 0.502 16 K N -0.385 120.015 120.400 0.001 0.000 2.168 16 K HA 0.113 4.432 4.320 -0.001 0.000 0.258 16 K C 0.033 176.658 176.600 0.042 0.000 1.010 16 K CA -0.437 55.871 56.287 0.035 0.000 0.929 16 K CB 0.664 33.188 32.500 0.039 0.000 0.998 16 K HN 0.733 nan 8.250 nan 0.000 0.479 17 H N -0.324 118.742 119.070 -0.007 0.000 3.034 17 H HA 0.031 4.586 4.556 -0.001 0.000 0.324 17 H C 1.055 176.377 175.328 -0.010 0.000 1.015 17 H CA 1.618 57.659 56.048 -0.011 0.000 1.429 17 H CB 0.248 30.006 29.762 -0.007 0.000 1.429 17 H HN 0.798 nan 8.280 nan 0.000 0.585 18 G N 3.007 111.610 108.800 -0.329 0.000 2.187 18 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.261 18 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.261 18 G C 0.672 175.546 174.900 -0.042 0.000 1.000 18 G CA 0.692 45.715 45.100 -0.127 0.000 0.718 18 G HN 1.039 nan 8.290 nan 0.000 0.519 19 G N -1.157 107.615 108.800 -0.046 0.000 2.773 19 G HA2 0.685 4.644 3.960 -0.001 0.000 0.186 19 G HA3 0.685 4.644 3.960 -0.001 0.000 0.186 19 G C 1.543 176.419 174.900 -0.040 0.000 1.411 19 G CA 1.004 46.088 45.100 -0.026 0.000 1.054 19 G HN 1.216 nan 8.290 nan 0.000 0.579 20 A N -1.039 121.758 122.820 -0.039 0.000 1.997 20 A HA -0.030 4.289 4.320 -0.001 0.000 0.221 20 A C 2.038 179.594 177.584 -0.047 0.000 1.172 20 A CA 1.479 53.489 52.037 -0.045 0.000 0.645 20 A CB -0.422 18.546 19.000 -0.053 0.000 0.813 20 A HN 0.346 nan 8.150 nan 0.000 0.454 21 L N -1.688 119.505 121.223 -0.050 0.000 2.857 21 L HA 0.240 4.579 4.340 -0.001 0.000 0.249 21 L C 2.240 179.076 176.870 -0.057 0.000 1.172 21 L CA 0.328 55.139 54.840 -0.049 0.000 0.980 21 L CB 0.143 42.176 42.059 -0.044 0.000 1.299 21 L HN 0.344 nan 8.230 nan 0.000 0.535 22 A N 0.293 123.070 122.820 -0.071 0.000 2.070 22 A HA -0.167 4.153 4.320 -0.001 0.000 0.220 22 A C 2.364 179.909 177.584 -0.065 0.000 1.159 22 A CA 1.847 53.828 52.037 -0.094 0.000 0.656 22 A CB -0.277 18.655 19.000 -0.113 0.000 0.800 22 A HN 0.489 nan 8.150 nan 0.000 0.453 23 S N -0.908 114.765 115.700 -0.044 0.000 2.528 23 S HA 0.185 4.655 4.470 -0.001 0.000 0.219 23 S C 0.388 174.978 174.600 -0.018 0.000 0.985 23 S CA 0.286 58.469 58.200 -0.028 0.000 0.914 23 S CB -0.543 62.645 63.200 -0.020 0.000 0.776 23 S HN 0.178 nan 8.310 nan 0.000 0.526 24 V N 3.795 123.698 119.914 -0.018 0.000 2.432 24 V HA 0.403 4.522 4.120 -0.001 0.000 0.275 24 V C 0.400 176.492 176.094 -0.004 0.000 1.043 24 V CA -1.138 61.164 62.300 0.003 0.000 0.925 24 V CB 0.441 32.273 31.823 0.015 0.000 0.985 24 V HN 0.483 nan 8.190 nan 0.000 0.466 25 R N 6.270 126.772 120.500 0.003 0.000 2.490 25 R HA 0.345 4.684 4.340 -0.001 0.000 0.280 25 R C -1.723 174.576 176.300 -0.003 0.000 1.077 25 R CA -1.503 54.593 56.100 -0.007 0.000 1.065 25 R CB 0.005 30.300 30.300 -0.007 0.000 1.003 25 R HN 0.413 nan 8.270 nan 0.000 0.470 26 P HA -0.324 nan 4.420 nan 0.000 0.216 26 P C 0.390 177.684 177.300 -0.011 0.000 1.157 26 P CA 1.846 64.939 63.100 -0.013 0.000 0.880 26 P CB -0.015 31.672 31.700 -0.022 0.000 0.791 27 D N -0.175 120.215 120.400 -0.017 0.000 2.123 27 D HA -0.200 4.439 4.640 -0.001 0.000 0.196 27 D C 1.509 177.792 176.300 -0.029 0.000 0.992 27 D CA 1.290 55.274 54.000 -0.027 0.000 0.833 27 D CB -1.192 39.590 40.800 -0.030 0.000 0.954 27 D HN 0.124 nan 8.370 nan 0.000 0.455 28 D N 0.135 120.525 120.400 -0.016 0.000 2.117 28 D HA -0.075 4.564 4.640 -0.001 0.000 0.198 28 D C 2.239 178.557 176.300 0.030 0.000 0.982 28 D CA 0.282 54.270 54.000 -0.021 0.000 0.828 28 D CB -0.307 40.497 40.800 0.006 0.000 0.967 28 D HN 0.168 nan 8.370 nan 0.000 0.464 29 L N 0.873 122.140 121.223 0.074 0.000 1.989 29 L HA -0.152 4.187 4.340 -0.001 0.000 0.211 29 L C 2.175 179.100 176.870 0.091 0.000 1.071 29 L CA 1.380 56.292 54.840 0.121 0.000 0.749 29 L CB -0.806 41.287 42.059 0.056 0.000 0.890 29 L HN 0.019 nan 8.230 nan 0.000 0.431 30 L N -0.093 121.148 121.223 0.029 0.000 2.127 30 L HA -0.111 4.229 4.340 -0.001 0.000 0.211 30 L C 2.431 179.297 176.870 -0.008 0.000 1.089 30 L CA 2.027 56.871 54.840 0.008 0.000 0.757 30 L CB -1.139 40.907 42.059 -0.021 0.000 0.899 30 L HN 0.320 nan 8.230 nan 0.000 0.434 31 A N -1.617 121.180 122.820 -0.040 0.000 1.933 31 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 31 A C 2.197 179.747 177.584 -0.057 0.000 1.175 31 A CA 1.530 53.520 52.037 -0.078 0.000 0.628 31 A CB -0.878 18.044 19.000 -0.131 0.000 0.814 31 A HN 0.647 nan 8.150 nan 0.000 0.444 32 H N -0.289 118.795 119.070 0.022 0.000 2.321 32 H HA -0.080 4.475 4.556 -0.001 0.000 0.300 32 H C 2.606 177.959 175.328 0.041 0.000 1.087 32 H CA 1.566 57.633 56.048 0.032 0.000 1.319 32 H CB -0.486 29.288 29.762 0.020 0.000 1.379 32 H HN 0.517 nan 8.280 nan 0.000 0.501 33 A N 1.288 124.199 122.820 0.153 0.000 1.858 33 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 33 A C 2.779 180.421 177.584 0.096 0.000 1.190 33 A CA 1.195 53.294 52.037 0.103 0.000 0.617 33 A CB -0.942 18.099 19.000 0.068 0.000 0.827 33 A HN 0.285 nan 8.150 nan 0.000 0.443 34 L N -0.201 121.064 121.223 0.070 0.000 2.042 34 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 34 L C 2.875 179.890 176.870 0.241 0.000 1.076 34 L CA 1.670 56.565 54.840 0.092 0.000 0.749 34 L CB -0.699 41.317 42.059 -0.072 0.000 0.893 34 L HN 0.375 nan 8.230 nan 0.000 0.432 35 S N -0.307 115.515 115.700 0.203 0.000 2.348 35 S HA -0.141 4.329 4.470 -0.001 0.000 0.221 35 S C 2.073 176.751 174.600 0.130 0.000 1.033 35 S CA 1.223 59.534 58.200 0.185 0.000 1.010 35 S CB -0.383 62.884 63.200 0.112 0.000 0.891 35 S HN 0.155 nan 8.310 nan 0.000 0.442 36 V N 2.284 122.273 119.914 0.125 0.000 2.287 36 V HA -0.188 3.931 4.120 -0.001 0.000 0.248 36 V C 2.306 178.456 176.094 0.093 0.000 1.053 36 V CA 1.730 64.091 62.300 0.102 0.000 1.027 36 V CB -0.828 31.056 31.823 0.102 0.000 0.646 36 V HN 0.330 nan 8.190 nan 0.000 0.447 37 L N 0.913 122.201 121.223 0.108 0.000 1.978 37 L HA -0.201 4.139 4.340 -0.001 0.000 0.218 37 L C 2.540 179.464 176.870 0.089 0.000 1.075 37 L CA 2.820 57.722 54.840 0.103 0.000 0.767 37 L CB -0.641 41.487 42.059 0.115 0.000 0.890 37 L HN 0.354 nan 8.230 nan 0.000 0.434 38 V N -3.817 116.155 119.914 0.096 0.000 2.453 38 V HA -0.155 3.964 4.120 -0.001 0.000 0.247 38 V C 2.160 178.256 176.094 0.003 0.000 1.048 38 V CA 1.719 64.038 62.300 0.032 0.000 1.049 38 V CB -1.054 30.735 31.823 -0.057 0.000 0.672 38 V HN 0.387 nan 8.190 nan 0.000 0.457 39 D N 1.184 121.592 120.400 0.014 0.000 2.123 39 D HA -0.148 4.491 4.640 -0.001 0.000 0.196 39 D C 2.446 178.760 176.300 0.022 0.000 0.992 39 D CA 1.968 55.973 54.000 0.008 0.000 0.833 39 D CB -0.262 40.551 40.800 0.022 0.000 0.954 39 D HN 0.543 nan 8.370 nan 0.000 0.455 40 R N 0.462 120.986 120.500 0.040 0.000 2.148 40 R HA -0.008 4.331 4.340 -0.001 0.000 0.223 40 R C 2.389 178.716 176.300 0.045 0.000 1.088 40 R CA 1.089 57.216 56.100 0.045 0.000 0.985 40 R CB -0.210 30.125 30.300 0.059 0.000 0.880 40 R HN 0.157 nan 8.270 nan 0.000 0.451 41 S N -0.003 115.724 115.700 0.045 0.000 2.406 41 S HA -0.005 4.465 4.470 -0.001 0.000 0.228 41 S C 1.587 176.215 174.600 0.046 0.000 1.020 41 S CA 0.838 59.068 58.200 0.049 0.000 0.965 41 S CB -0.014 63.215 63.200 0.049 0.000 0.798 41 S HN 0.495 nan 8.310 nan 0.000 0.488 42 G N -0.011 108.807 108.800 0.030 0.000 2.149 42 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.235 42 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.235 42 G C -0.139 174.778 174.900 0.028 0.000 1.018 42 G CA 0.041 45.158 45.100 0.028 0.000 0.728 42 G HN 0.881 nan 8.290 nan 0.000 0.508 43 V N 2.787 122.707 119.914 0.010 0.000 2.326 43 V HA 0.437 4.556 4.120 -0.001 0.000 0.281 43 V C -1.299 174.762 176.094 -0.054 0.000 1.015 43 V CA -1.556 60.742 62.300 -0.002 0.000 0.823 43 V CB 1.750 33.578 31.823 0.009 0.000 1.009 43 V HN 0.288 nan 8.190 nan 0.000 0.436 44 P HA 0.042 nan 4.420 nan 0.000 0.265 44 P C 0.562 177.759 177.300 -0.172 0.000 1.187 44 P CA 0.078 63.114 63.100 -0.106 0.000 0.766 44 P CB 1.103 32.763 31.700 -0.067 0.000 0.820 45 K N 2.198 122.412 120.400 -0.309 0.000 2.074 45 K HA -0.213 4.106 4.320 -0.001 0.000 0.209 45 K C 1.893 178.349 176.600 -0.239 0.000 1.048 45 K CA 2.284 58.256 56.287 -0.524 0.000 0.926 45 K CB -0.248 31.691 32.500 -0.934 0.000 0.713 45 K HN 0.629 nan 8.250 nan 0.000 0.444 46 E N 0.890 120.998 120.200 -0.153 0.000 2.396 46 E HA -0.192 4.157 4.350 -0.001 0.000 0.200 46 E C 1.269 177.839 176.600 -0.050 0.000 1.023 46 E CA 0.953 57.311 56.400 -0.070 0.000 0.857 46 E CB -0.022 29.645 29.700 -0.054 0.000 0.775 46 E HN 0.221 nan 8.360 nan 0.000 0.525 47 E N 0.829 120.993 120.200 -0.060 0.000 2.299 47 E HA 0.029 4.379 4.350 -0.001 0.000 0.193 47 E C 0.359 176.897 176.600 -0.103 0.000 0.998 47 E CA 0.186 56.559 56.400 -0.045 0.000 0.851 47 E CB 0.256 29.947 29.700 -0.015 0.000 0.795 47 E HN 0.141 nan 8.360 nan 0.000 0.492 48 V N 2.324 122.190 119.914 -0.080 0.000 2.637 48 V HA -0.060 4.059 4.120 -0.001 0.000 0.296 48 V C 1.580 177.561 176.094 -0.188 0.000 1.046 48 V CA 0.317 62.553 62.300 -0.107 0.000 1.066 48 V CB 1.268 33.139 31.823 0.081 0.000 0.968 48 V HN 0.101 nan 8.190 nan 0.000 0.483 49 E N 2.921 122.884 120.200 -0.394 0.000 2.075 49 E HA 0.022 4.371 4.350 -0.001 0.000 0.190 49 E C 0.304 176.620 176.600 -0.473 0.000 0.969 49 E CA 0.866 56.975 56.400 -0.486 0.000 0.815 49 E CB 0.341 29.553 29.700 -0.813 0.000 0.776 49 E HN 0.840 nan 8.360 nan 0.000 0.457 50 D N -1.535 118.503 120.400 -0.603 0.000 2.654 50 D HA 0.286 4.926 4.640 -0.001 0.000 0.231 50 D C -1.798 174.272 176.300 -0.383 0.000 1.239 50 D CA -0.636 53.095 54.000 -0.448 0.000 0.790 50 D CB 2.102 42.633 40.800 -0.448 0.000 1.480 50 D HN -0.103 nan 8.370 nan 0.000 0.442 51 V N 3.280 122.974 119.914 -0.368 0.000 2.378 51 V HA 0.416 4.535 4.120 -0.001 0.000 0.288 51 V C -0.800 175.136 176.094 -0.264 0.000 1.016 51 V CA -0.563 61.572 62.300 -0.275 0.000 0.840 51 V CB 0.999 32.653 31.823 -0.282 0.000 0.994 51 V HN 0.479 nan 8.190 nan 0.000 0.431 52 Y N 2.811 123.101 120.300 -0.016 0.000 2.342 52 Y HA 0.750 5.300 4.550 -0.001 0.000 0.334 52 Y C 0.436 176.315 175.900 -0.034 0.000 1.067 52 Y CA -0.587 57.502 58.100 -0.018 0.000 1.128 52 Y CB 2.045 40.503 38.460 -0.004 0.000 1.200 52 Y HN 0.708 nan 8.280 nan 0.000 0.464 53 A N 2.031 124.937 122.820 0.143 0.000 2.455 53 A HA 0.721 5.041 4.320 -0.001 0.000 0.300 53 A C -0.540 177.068 177.584 0.041 0.000 1.040 53 A CA -0.476 51.595 52.037 0.057 0.000 0.697 53 A CB 0.974 19.978 19.000 0.007 0.000 1.265 53 A HN 0.842 nan 8.150 nan 0.000 0.407 54 G N -0.548 108.264 108.800 0.020 0.000 2.389 54 G HA2 0.534 4.493 3.960 -0.001 0.000 0.317 54 G HA3 0.534 4.493 3.960 -0.001 0.000 0.317 54 G C -0.709 174.188 174.900 -0.005 0.000 1.137 54 G CA -0.327 44.776 45.100 0.004 0.000 0.870 54 G HN 1.494 nan 8.290 nan 0.000 0.496 55 C N 1.872 121.164 119.300 -0.014 0.000 2.817 55 C HA 0.584 5.044 4.460 -0.001 0.000 0.385 55 C C 1.241 176.211 174.990 -0.033 0.000 1.050 55 C CA 0.128 59.132 59.018 -0.023 0.000 1.245 55 C CB 0.656 28.384 27.740 -0.021 0.000 1.706 55 C HN 1.061 nan 8.230 nan 0.000 0.488 56 A N 3.904 126.698 122.820 -0.044 0.000 2.014 56 A HA 0.104 4.423 4.320 -0.001 0.000 0.218 56 A C 0.876 178.427 177.584 -0.055 0.000 1.163 56 A CA 1.351 53.354 52.037 -0.058 0.000 0.652 56 A CB -0.190 18.763 19.000 -0.077 0.000 0.808 56 A HN 0.919 nan 8.150 nan 0.000 0.449 57 N N -0.071 118.602 118.700 -0.044 0.000 2.577 57 N HA 0.233 4.973 4.740 -0.001 0.000 0.275 57 N C -0.907 174.588 175.510 -0.025 0.000 1.091 57 N CA -0.261 52.769 53.050 -0.033 0.000 0.843 57 N CB 0.616 39.085 38.487 -0.030 0.000 1.295 57 N HN 0.262 nan 8.380 nan 0.000 0.530 58 Q N 2.369 122.156 119.800 -0.022 0.000 2.286 58 Q HA 0.238 4.577 4.340 -0.001 0.000 0.281 58 Q C 0.907 176.900 176.000 -0.011 0.000 0.897 58 Q CA -0.263 55.529 55.803 -0.019 0.000 1.023 58 Q CB 0.879 29.604 28.738 -0.020 0.000 1.151 58 Q HN 0.640 nan 8.270 nan 0.000 0.445 59 A N -0.051 122.767 122.820 -0.003 0.000 2.147 59 A HA 0.285 4.605 4.320 -0.001 0.000 0.211 59 A C 1.168 178.760 177.584 0.014 0.000 1.160 59 A CA 0.847 52.891 52.037 0.012 0.000 0.781 59 A CB 0.263 19.285 19.000 0.037 0.000 0.842 59 A HN 0.470 nan 8.150 nan 0.000 0.475 60 G N -0.889 107.912 108.800 0.002 0.000 3.271 60 G HA2 0.315 4.275 3.960 -0.001 0.000 0.174 60 G HA3 0.315 4.275 3.960 -0.001 0.000 0.174 60 G C 0.390 175.287 174.900 -0.005 0.000 1.385 60 G CA 0.127 45.227 45.100 -0.000 0.000 0.979 60 G HN 0.250 nan 8.290 nan 0.000 0.610 61 E N 0.804 120.997 120.200 -0.010 0.000 2.510 61 E HA -0.066 4.283 4.350 -0.001 0.000 0.202 61 E C 0.544 177.135 176.600 -0.016 0.000 1.072 61 E CA 1.024 57.417 56.400 -0.012 0.000 0.883 61 E CB 0.080 29.771 29.700 -0.014 0.000 0.818 61 E HN 0.513 nan 8.360 nan 0.000 0.548 62 D N -0.174 120.216 120.400 -0.017 0.000 2.424 62 D HA -0.034 4.605 4.640 -0.001 0.000 0.220 62 D C -0.027 176.263 176.300 -0.018 0.000 1.150 62 D CA -0.440 53.549 54.000 -0.020 0.000 0.831 62 D CB -0.589 40.198 40.800 -0.022 0.000 0.981 62 D HN 0.095 nan 8.370 nan 0.000 0.500 63 N N 0.597 119.289 118.700 -0.014 0.000 2.424 63 N HA 0.116 4.855 4.740 -0.001 0.000 0.257 63 N C -0.005 175.496 175.510 -0.015 0.000 1.250 63 N CA -0.624 52.419 53.050 -0.013 0.000 0.946 63 N CB 0.493 38.976 38.487 -0.007 0.000 1.175 63 N HN -0.049 nan 8.380 nan 0.000 0.477 64 R N 0.013 120.504 120.500 -0.015 0.000 3.205 64 R HA -0.262 4.078 4.340 -0.001 0.000 0.249 64 R C -0.822 175.467 176.300 -0.019 0.000 0.937 64 R CA 0.587 56.677 56.100 -0.016 0.000 0.641 64 R CB -2.322 27.969 30.300 -0.015 0.000 1.114 64 R HN 1.025 nan 8.270 nan 0.000 0.451 65 N N -0.545 118.143 118.700 -0.019 0.000 2.556 65 N HA -0.140 4.599 4.740 -0.001 0.000 0.276 65 N C 0.581 176.072 175.510 -0.031 0.000 1.259 65 N CA 0.905 53.942 53.050 -0.021 0.000 0.654 65 N CB -0.498 37.976 38.487 -0.022 0.000 0.889 65 N HN 0.141 nan 8.380 nan 0.000 0.547 66 V N 1.737 121.632 119.914 -0.030 0.000 2.490 66 V HA -0.225 3.895 4.120 -0.001 0.000 0.250 66 V C 2.579 178.638 176.094 -0.058 0.000 1.061 66 V CA 2.332 64.609 62.300 -0.039 0.000 1.064 66 V CB -1.124 30.679 31.823 -0.033 0.000 0.670 66 V HN 0.750 nan 8.190 nan 0.000 0.461 67 A N 1.100 123.886 122.820 -0.058 0.000 1.859 67 A HA -0.332 3.988 4.320 -0.001 0.000 0.217 67 A C 2.369 179.877 177.584 -0.127 0.000 1.198 67 A CA 2.695 54.677 52.037 -0.091 0.000 0.629 67 A CB -0.649 18.307 19.000 -0.073 0.000 0.830 67 A HN 0.478 nan 8.150 nan 0.000 0.446 68 R N -0.697 119.742 120.500 -0.101 0.000 2.091 68 R HA -0.110 4.229 4.340 -0.001 0.000 0.238 68 R C 2.125 178.370 176.300 -0.092 0.000 1.136 68 R CA 2.246 58.285 56.100 -0.101 0.000 0.959 68 R CB -0.526 29.732 30.300 -0.071 0.000 0.856 68 R HN 0.508 nan 8.270 nan 0.000 0.437 69 M N -0.190 119.367 119.600 -0.072 0.000 2.086 69 M HA -0.028 4.451 4.480 -0.001 0.000 0.261 69 M C 2.299 178.555 176.300 -0.074 0.000 1.067 69 M CA 1.941 57.205 55.300 -0.060 0.000 1.116 69 M CB -1.293 31.280 32.600 -0.046 0.000 1.348 69 M HN 0.315 nan 8.290 nan 0.000 0.407 70 A N 1.202 123.966 122.820 -0.093 0.000 1.877 70 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 70 A C 2.175 179.665 177.584 -0.156 0.000 1.186 70 A CA 1.868 53.839 52.037 -0.110 0.000 0.620 70 A CB -0.999 17.935 19.000 -0.111 0.000 0.822 70 A HN 0.527 nan 8.150 nan 0.000 0.443 71 L N -1.129 119.948 121.223 -0.242 0.000 2.046 71 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 71 L C 2.168 178.964 176.870 -0.124 0.000 1.077 71 L CA 1.773 56.371 54.840 -0.403 0.000 0.747 71 L CB -1.221 40.505 42.059 -0.555 0.000 0.896 71 L HN 0.282 nan 8.230 nan 0.000 0.432 72 L N -0.716 120.464 121.223 -0.070 0.000 2.046 72 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 72 L C 2.719 179.596 176.870 0.011 0.000 1.077 72 L CA 1.328 56.167 54.840 -0.002 0.000 0.747 72 L CB -0.619 41.428 42.059 -0.019 0.000 0.896 72 L HN 0.328 nan 8.230 nan 0.000 0.432 73 L N -0.162 121.049 121.223 -0.021 0.000 2.131 73 L HA -0.158 4.182 4.340 -0.001 0.000 0.210 73 L C 2.436 179.299 176.870 -0.011 0.000 1.092 73 L CA 1.014 55.838 54.840 -0.026 0.000 0.759 73 L CB -0.575 41.453 42.059 -0.052 0.000 0.903 73 L HN 0.218 nan 8.230 nan 0.000 0.435 74 A N -0.516 122.320 122.820 0.027 0.000 2.276 74 A HA 0.336 4.656 4.320 -0.001 0.000 0.212 74 A C 1.741 179.442 177.584 0.196 0.000 1.230 74 A CA 0.649 52.748 52.037 0.104 0.000 0.844 74 A CB -0.645 18.453 19.000 0.162 0.000 0.860 74 A HN 0.522 nan 8.150 nan 0.000 0.486 75 G N -1.756 107.128 108.800 0.141 0.000 2.179 75 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.260 75 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.260 75 G C 0.025 174.991 174.900 0.110 0.000 0.977 75 G CA 0.152 45.307 45.100 0.091 0.000 0.641 75 G HN 0.309 nan 8.290 nan 0.000 0.533 76 F N 2.623 122.547 119.950 -0.043 0.000 2.553 76 F HA 0.398 4.924 4.527 -0.001 0.000 0.356 76 F C -0.510 175.263 175.800 -0.044 0.000 1.142 76 F CA -1.427 56.545 58.000 -0.046 0.000 1.322 76 F CB 0.269 39.235 39.000 -0.057 0.000 1.126 76 F HN -0.034 nan 8.300 nan 0.000 0.599 77 P HA 0.022 nan 4.420 nan 0.000 0.272 77 P C 0.778 178.111 177.300 0.055 0.000 1.223 77 P CA -0.176 62.950 63.100 0.043 0.000 0.784 77 P CB 1.159 32.860 31.700 0.001 0.000 0.923 78 V N 1.520 121.449 119.914 0.024 0.000 2.660 78 V HA -0.220 3.899 4.120 -0.001 0.000 0.257 78 V C 2.164 178.258 176.094 -0.001 0.000 1.088 78 V CA 1.969 64.275 62.300 0.010 0.000 1.106 78 V CB -1.167 30.656 31.823 0.001 0.000 0.686 78 V HN 0.544 nan 8.190 nan 0.000 0.481 79 E N -0.460 119.739 120.200 -0.001 0.000 2.208 79 E HA -0.021 4.328 4.350 -0.001 0.000 0.193 79 E C 0.767 177.350 176.600 -0.028 0.000 0.988 79 E CA 0.119 56.510 56.400 -0.016 0.000 0.828 79 E CB -0.190 29.500 29.700 -0.017 0.000 0.763 79 E HN 0.473 nan 8.360 nan 0.000 0.478 80 V N 1.831 121.741 119.914 -0.007 0.000 2.540 80 V HA 0.163 4.282 4.120 -0.001 0.000 0.297 80 V C 0.676 176.720 176.094 -0.084 0.000 1.024 80 V CA -0.067 62.214 62.300 -0.031 0.000 1.105 80 V CB 0.200 32.062 31.823 0.067 0.000 0.938 80 V HN 0.173 nan 8.190 nan 0.000 0.482 81 A N 4.171 126.912 122.820 -0.131 0.000 2.249 81 A HA 0.916 5.235 4.320 -0.001 0.000 0.281 81 A C 0.548 178.018 177.584 -0.191 0.000 1.127 81 A CA 0.159 52.111 52.037 -0.141 0.000 0.833 81 A CB 0.865 19.779 19.000 -0.143 0.000 1.140 81 A HN 1.403 nan 8.150 nan 0.000 0.502 82 G N -2.423 106.271 108.800 -0.176 0.000 2.667 82 G HA2 0.533 4.492 3.960 -0.001 0.000 0.294 82 G HA3 0.533 4.492 3.960 -0.001 0.000 0.294 82 G C -1.384 173.441 174.900 -0.126 0.000 1.467 82 G CA 0.281 45.267 45.100 -0.191 0.000 0.852 82 G HN 1.820 nan 8.290 nan 0.000 0.521 83 C N 0.343 119.590 119.300 -0.087 0.000 2.985 83 C HA 0.839 5.299 4.460 -0.001 0.000 0.332 83 C C -0.319 174.730 174.990 0.099 0.000 1.164 83 C CA -0.280 58.759 59.018 0.035 0.000 1.347 83 C CB 1.047 28.866 27.740 0.132 0.000 1.764 83 C HN 0.880 nan 8.230 nan 0.000 0.489 84 T N 4.708 119.302 114.554 0.066 0.000 2.756 84 T HA 0.504 4.854 4.350 -0.001 0.000 0.290 84 T C 0.105 174.832 174.700 0.045 0.000 0.985 84 T CA -0.250 61.880 62.100 0.050 0.000 0.955 84 T CB 0.784 69.658 68.868 0.011 0.000 0.930 84 T HN 1.202 nan 8.240 nan 0.000 0.451 85 V N 2.253 122.192 119.914 0.041 0.000 2.644 85 V HA 0.745 4.865 4.120 -0.001 0.000 0.295 85 V C -0.143 175.941 176.094 -0.017 0.000 1.053 85 V CA -0.889 61.409 62.300 -0.004 0.000 0.987 85 V CB 1.448 33.242 31.823 -0.049 0.000 1.006 85 V HN 0.812 nan 8.190 nan 0.000 0.472 86 N N 2.700 121.383 118.700 -0.028 0.000 2.581 86 N HA 0.384 5.123 4.740 -0.001 0.000 0.279 86 N C -0.554 174.932 175.510 -0.040 0.000 1.124 86 N CA -0.484 52.546 53.050 -0.033 0.000 0.833 86 N CB 1.567 40.034 38.487 -0.034 0.000 1.338 86 N HN 0.852 nan 8.380 nan 0.000 0.533 87 R N 4.779 125.256 120.500 -0.039 0.000 2.834 87 R HA 0.343 4.682 4.340 -0.001 0.000 0.362 87 R C 0.077 176.355 176.300 -0.037 0.000 1.147 87 R CA -0.232 55.844 56.100 -0.039 0.000 1.125 87 R CB -0.364 29.915 30.300 -0.034 0.000 1.361 87 R HN 0.748 nan 8.270 nan 0.000 0.598 88 L N -1.515 119.679 121.223 -0.048 0.000 6.328 88 L HA -0.555 3.784 4.340 -0.001 0.000 0.053 88 L C 1.593 178.449 176.870 -0.025 0.000 2.032 88 L CA 1.570 56.378 54.840 -0.054 0.000 1.701 88 L CB -1.357 40.657 42.059 -0.074 0.000 2.706 88 L HN 0.373 nan 8.230 nan 0.000 1.012 89 C N -0.097 119.201 119.300 -0.003 0.000 2.398 89 C HA -0.144 4.315 4.460 -0.001 0.000 0.279 89 C C 2.103 177.147 174.990 0.089 0.000 1.250 89 C CA 1.083 60.148 59.018 0.079 0.000 1.786 89 C CB -1.786 26.044 27.740 0.152 0.000 2.018 89 C HN 0.850 nan 8.230 nan 0.000 0.494 90 G N -0.416 108.408 108.800 0.039 0.000 3.284 90 G HA2 0.138 4.097 3.960 -0.001 0.000 0.236 90 G HA3 0.138 4.097 3.960 -0.001 0.000 0.236 90 G C 1.379 176.284 174.900 0.009 0.000 1.158 90 G CA 0.460 45.577 45.100 0.028 0.000 0.774 90 G HN 0.516 nan 8.290 nan 0.000 0.545 91 S N 0.805 116.506 115.700 0.002 0.000 2.383 91 S HA -0.119 4.350 4.470 -0.001 0.000 0.229 91 S C 2.570 177.166 174.600 -0.006 0.000 1.030 91 S CA 1.257 59.450 58.200 -0.012 0.000 1.002 91 S CB -0.339 62.852 63.200 -0.016 0.000 0.829 91 S HN 0.508 nan 8.310 nan 0.000 0.467 92 G N 1.450 110.257 108.800 0.011 0.000 2.440 92 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.218 92 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.218 92 G C 1.340 176.243 174.900 0.005 0.000 1.154 92 G CA 0.823 45.931 45.100 0.015 0.000 0.767 92 G HN 0.395 nan 8.290 nan 0.000 0.552 93 L N 0.453 121.678 121.223 0.003 0.000 2.109 93 L HA 0.137 4.476 4.340 -0.001 0.000 0.207 93 L C 2.613 179.462 176.870 -0.036 0.000 1.086 93 L CA 1.863 56.699 54.840 -0.007 0.000 0.760 93 L CB -0.495 41.568 42.059 0.006 0.000 0.910 93 L HN 0.308 nan 8.230 nan 0.000 0.437 94 E N -0.284 119.889 120.200 -0.044 0.000 2.160 94 E HA -0.210 4.139 4.350 -0.001 0.000 0.195 94 E C 2.116 178.635 176.600 -0.135 0.000 0.991 94 E CA 1.385 57.734 56.400 -0.084 0.000 0.810 94 E CB -0.168 29.487 29.700 -0.076 0.000 0.742 94 E HN 0.468 nan 8.360 nan 0.000 0.466 95 A N -0.188 122.578 122.820 -0.091 0.000 1.902 95 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 95 A C 2.460 179.998 177.584 -0.077 0.000 1.181 95 A CA 1.620 53.610 52.037 -0.078 0.000 0.623 95 A CB -0.651 18.360 19.000 0.019 0.000 0.818 95 A HN 0.201 nan 8.150 nan 0.000 0.443 96 V N -0.172 119.707 119.914 -0.058 0.000 2.358 96 V HA -0.193 3.926 4.120 -0.001 0.000 0.246 96 V C 3.052 179.056 176.094 -0.150 0.000 1.047 96 V CA 1.747 64.008 62.300 -0.064 0.000 1.035 96 V CB -1.316 30.484 31.823 -0.040 0.000 0.658 96 V HN 0.607 nan 8.190 nan 0.000 0.452 97 A N -0.559 122.166 122.820 -0.160 0.000 1.892 97 A HA -0.347 3.973 4.320 -0.001 0.000 0.218 97 A C 2.164 179.566 177.584 -0.303 0.000 1.188 97 A CA 2.369 54.280 52.037 -0.210 0.000 0.631 97 A CB -0.666 18.251 19.000 -0.139 0.000 0.822 97 A HN 0.513 nan 8.150 nan 0.000 0.447 98 Q N -0.555 119.035 119.800 -0.350 0.000 2.112 98 Q HA -0.127 4.212 4.340 -0.001 0.000 0.206 98 Q C 2.247 177.994 176.000 -0.422 0.000 0.987 98 Q CA 2.198 57.675 55.803 -0.544 0.000 0.858 98 Q CB -0.597 27.488 28.738 -1.087 0.000 0.905 98 Q HN 0.660 nan 8.270 nan 0.000 0.420 99 A N -0.098 122.590 122.820 -0.220 0.000 1.877 99 A HA -0.084 4.236 4.320 -0.001 0.000 0.216 99 A C 2.238 179.549 177.584 -0.454 0.000 1.186 99 A CA 1.830 53.801 52.037 -0.110 0.000 0.620 99 A CB -1.160 17.877 19.000 0.062 0.000 0.822 99 A HN 0.444 nan 8.150 nan 0.000 0.443 100 A N -0.055 122.469 122.820 -0.493 0.000 1.865 100 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 100 A C 2.221 179.154 177.584 -1.086 0.000 1.191 100 A CA 1.638 53.172 52.037 -0.839 0.000 0.623 100 A CB -0.575 17.857 19.000 -0.946 0.000 0.826 100 A HN 0.535 nan 8.150 nan 0.000 0.444 101 R N -0.623 119.422 120.500 -0.759 0.000 2.159 101 R HA -0.120 4.219 4.340 -0.001 0.000 0.237 101 R C 2.328 178.505 176.300 -0.205 0.000 1.131 101 R CA 1.099 56.995 56.100 -0.340 0.000 0.982 101 R CB -0.430 29.785 30.300 -0.140 0.000 0.868 101 R HN 0.560 nan 8.270 nan 0.000 0.453 102 A N 1.078 123.676 122.820 -0.369 0.000 1.898 102 A HA -0.061 4.258 4.320 -0.001 0.000 0.214 102 A C 2.106 179.488 177.584 -0.335 0.000 1.183 102 A CA 0.809 52.629 52.037 -0.361 0.000 0.622 102 A CB -0.252 18.341 19.000 -0.678 0.000 0.824 102 A HN 0.134 nan 8.150 nan 0.000 0.444 103 I N -1.641 118.642 120.570 -0.479 0.000 2.226 103 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 103 I C 2.339 178.478 176.117 0.036 0.000 1.100 103 I CA 0.935 62.112 61.300 -0.205 0.000 1.374 103 I CB -0.332 37.530 38.000 -0.230 0.000 1.057 103 I HN 0.471 nan 8.210 nan 0.000 0.413 104 W N 0.843 122.091 121.300 -0.088 0.000 2.374 104 W HA -0.059 4.601 4.660 -0.001 0.000 0.288 104 W C 2.635 179.133 176.519 -0.036 0.000 1.218 104 W CA 0.947 58.262 57.345 -0.049 0.000 1.245 104 W CB -1.042 28.393 29.460 -0.041 0.000 1.126 104 W HN 0.119 nan 8.180 nan 0.000 0.545 105 A N -0.258 122.674 122.820 0.186 0.000 2.206 105 A HA 0.341 4.660 4.320 -0.001 0.000 0.211 105 A C 1.799 179.437 177.584 0.089 0.000 1.158 105 A CA 1.201 53.306 52.037 0.113 0.000 0.761 105 A CB -0.917 18.129 19.000 0.076 0.000 0.801 105 A HN 0.542 nan 8.150 nan 0.000 0.473 106 G N -0.377 108.480 108.800 0.094 0.000 2.246 106 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.273 106 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.273 106 G C 0.330 175.286 174.900 0.092 0.000 1.055 106 G CA 0.711 45.863 45.100 0.086 0.000 0.851 106 G HN 0.644 nan 8.290 nan 0.000 0.500 107 E N -0.153 120.117 120.200 0.117 0.000 2.066 107 E HA 0.322 4.671 4.350 -0.001 0.000 0.207 107 E C 1.946 178.651 176.600 0.175 0.000 0.937 107 E CA 0.155 56.641 56.400 0.143 0.000 0.906 107 E CB -0.100 29.708 29.700 0.180 0.000 0.986 107 E HN 0.466 nan 8.360 nan 0.000 0.490 108 G N 0.190 109.183 108.800 0.322 0.000 2.557 108 G HA2 0.181 4.140 3.960 -0.001 0.000 0.292 108 G HA3 0.181 4.140 3.960 -0.001 0.000 0.292 108 G C 0.284 175.333 174.900 0.248 0.000 1.237 108 G CA -0.264 44.961 45.100 0.209 0.000 0.978 108 G HN 0.045 nan 8.290 nan 0.000 0.498 109 K N -1.599 118.845 120.400 0.074 0.000 2.425 109 K HA 0.259 4.579 4.320 -0.001 0.000 0.201 109 K C -0.442 176.041 176.600 -0.195 0.000 1.128 109 K CA 0.166 56.461 56.287 0.013 0.000 1.000 109 K CB 1.429 33.991 32.500 0.103 0.000 0.961 109 K HN 0.164 nan 8.250 nan 0.000 0.555 110 V N 1.905 121.676 119.914 -0.238 0.000 2.525 110 V HA 0.379 4.499 4.120 -0.001 0.000 0.299 110 V C -1.403 174.553 176.094 -0.231 0.000 1.034 110 V CA -0.879 61.245 62.300 -0.295 0.000 0.863 110 V CB 0.997 32.547 31.823 -0.455 0.000 0.999 110 V HN 0.036 nan 8.190 nan 0.000 0.423 111 Y N 3.750 123.970 120.300 -0.135 0.000 2.576 111 Y HA 0.702 5.251 4.550 -0.001 0.000 0.346 111 Y C -0.141 175.726 175.900 -0.054 0.000 1.018 111 Y CA -0.977 57.069 58.100 -0.090 0.000 1.050 111 Y CB 2.257 40.681 38.460 -0.059 0.000 1.280 111 Y HN 0.439 nan 8.280 nan 0.000 0.474 112 I N 1.476 122.111 120.570 0.108 0.000 2.465 112 I HA 0.581 4.750 4.170 -0.001 0.000 0.291 112 I C -0.045 176.135 176.117 0.106 0.000 1.014 112 I CA -0.689 60.653 61.300 0.070 0.000 1.093 112 I CB 1.945 39.949 38.000 0.007 0.000 1.267 112 I HN 0.780 nan 8.210 nan 0.000 0.431 113 G N 3.842 112.699 108.800 0.095 0.000 2.417 113 G HA2 0.660 4.620 3.960 -0.001 0.000 0.320 113 G HA3 0.660 4.620 3.960 -0.001 0.000 0.320 113 G C -0.622 174.315 174.900 0.061 0.000 1.204 113 G CA -0.224 44.937 45.100 0.101 0.000 0.923 113 G HN 0.657 nan 8.290 nan 0.000 0.466 114 S N 0.777 116.511 115.700 0.058 0.000 2.776 114 S HA 0.947 5.417 4.470 -0.001 0.000 0.292 114 S C -0.297 174.320 174.600 0.027 0.000 1.187 114 S CA -0.391 57.829 58.200 0.034 0.000 0.834 114 S CB 1.855 65.064 63.200 0.016 0.000 1.199 114 S HN 1.730 nan 8.310 nan 0.000 0.514 115 G N -0.963 107.848 108.800 0.019 0.000 2.703 115 G HA2 0.665 4.624 3.960 -0.001 0.000 0.294 115 G HA3 0.665 4.624 3.960 -0.001 0.000 0.294 115 G C -1.897 173.007 174.900 0.008 0.000 1.451 115 G CA -0.252 44.856 45.100 0.013 0.000 0.869 115 G HN 1.538 nan 8.290 nan 0.000 0.516 116 V N -0.270 119.644 119.914 -0.001 0.000 3.120 116 V HA 0.920 5.040 4.120 -0.001 0.000 0.303 116 V C -1.927 174.158 176.094 -0.015 0.000 1.238 116 V CA -0.737 61.560 62.300 -0.005 0.000 1.008 116 V CB 2.391 34.210 31.823 -0.007 0.000 1.064 116 V HN 1.069 nan 8.190 nan 0.000 0.434 117 E N 2.448 122.636 120.200 -0.019 0.000 2.406 117 E HA 0.483 4.832 4.350 -0.001 0.000 0.297 117 E C -1.645 174.933 176.600 -0.036 0.000 0.917 117 E CA 0.040 56.420 56.400 -0.033 0.000 0.795 117 E CB 2.064 31.736 29.700 -0.046 0.000 1.285 117 E HN 0.731 nan 8.360 nan 0.000 0.400 118 S N 5.317 120.992 115.700 -0.042 0.000 2.516 118 S HA 0.307 4.777 4.470 -0.001 0.000 0.268 118 S C 0.683 175.243 174.600 -0.066 0.000 1.251 118 S CA -0.409 57.758 58.200 -0.055 0.000 1.153 118 S CB 0.137 63.305 63.200 -0.053 0.000 1.009 118 S HN 0.704 nan 8.310 nan 0.000 0.479 119 M N 2.162 121.724 119.600 -0.063 0.000 2.492 119 M HA -0.002 4.477 4.480 -0.001 0.000 0.262 119 M C 1.982 178.224 176.300 -0.097 0.000 1.090 119 M CA 0.588 55.868 55.300 -0.032 0.000 1.110 119 M CB -0.204 32.414 32.600 0.030 0.000 1.407 119 M HN 0.513 nan 8.290 nan 0.000 0.470 120 S N 0.763 116.305 115.700 -0.263 0.000 2.368 120 S HA -0.022 4.448 4.470 -0.001 0.000 0.224 120 S C 1.686 176.137 174.600 -0.248 0.000 1.029 120 S CA 1.056 58.955 58.200 -0.502 0.000 0.988 120 S CB -0.138 62.823 63.200 -0.397 0.000 0.838 120 S HN 0.502 nan 8.310 nan 0.000 0.462 121 R N 1.201 121.610 120.500 -0.151 0.000 2.388 121 R HA 0.363 4.702 4.340 -0.001 0.000 0.247 121 R C 0.267 176.513 176.300 -0.091 0.000 0.931 121 R CA -0.134 55.904 56.100 -0.103 0.000 1.082 121 R CB 0.065 30.320 30.300 -0.074 0.000 1.135 121 R HN 0.231 nan 8.270 nan 0.000 0.525 122 A N 3.883 126.649 122.820 -0.090 0.000 2.545 122 A HA 0.131 4.451 4.320 -0.001 0.000 0.253 122 A C -1.761 175.738 177.584 -0.141 0.000 1.074 122 A CA -0.908 51.080 52.037 -0.081 0.000 0.760 122 A CB -0.143 18.824 19.000 -0.055 0.000 1.005 122 A HN 0.055 nan 8.150 nan 0.000 0.506 123 P HA 0.164 nan 4.420 nan 0.000 0.286 123 P C -0.826 176.397 177.300 -0.127 0.000 1.293 123 P CA 0.006 63.041 63.100 -0.109 0.000 0.770 123 P CB 0.409 32.113 31.700 0.007 0.000 1.206 124 Y N -1.229 119.117 120.300 0.077 0.000 2.387 124 Y HA 0.516 5.066 4.550 -0.001 0.000 0.330 124 Y C 0.673 176.655 175.900 0.136 0.000 1.133 124 Y CA -0.790 57.366 58.100 0.095 0.000 1.152 124 Y CB 1.468 39.963 38.460 0.058 0.000 1.215 124 Y HN 0.348 nan 8.280 nan 0.000 0.466 125 A N 2.729 125.779 122.820 0.385 0.000 2.318 125 A HA 0.737 5.057 4.320 -0.001 0.000 0.317 125 A C -1.377 176.460 177.584 0.422 0.000 1.159 125 A CA -0.629 51.667 52.037 0.431 0.000 0.799 125 A CB 0.596 19.974 19.000 0.630 0.000 1.194 125 A HN 0.513 nan 8.150 nan 0.000 0.479 126 V N 4.238 124.359 119.914 0.344 0.000 2.495 126 V HA 0.399 4.519 4.120 -0.001 0.000 0.298 126 V C -2.087 174.208 176.094 0.334 0.000 1.031 126 V CA -1.393 61.052 62.300 0.242 0.000 0.871 126 V CB 1.363 33.253 31.823 0.112 0.000 0.988 126 V HN 0.893 nan 8.190 nan 0.000 0.432 127 P HA 0.233 nan 4.420 nan 0.000 0.270 127 P C -0.657 176.753 177.300 0.185 0.000 1.223 127 P CA -0.410 62.918 63.100 0.379 0.000 0.785 127 P CB 0.598 32.508 31.700 0.351 0.000 0.923 128 K N 1.808 122.290 120.400 0.137 0.000 2.130 128 K HA 0.396 4.715 4.320 -0.001 0.000 0.268 128 K C -2.191 174.445 176.600 0.060 0.000 0.983 128 K CA -1.722 54.610 56.287 0.074 0.000 0.893 128 K CB 0.077 32.605 32.500 0.047 0.000 1.066 128 K HN 0.322 nan 8.250 nan 0.000 0.450 129 P HA 0.045 nan 4.420 nan 0.000 0.269 129 P C -0.527 176.786 177.300 0.023 0.000 1.209 129 P CA 0.010 63.123 63.100 0.022 0.000 0.776 129 P CB 0.733 32.428 31.700 -0.008 0.000 0.876 130 E N 0.650 120.867 120.200 0.028 0.000 2.447 130 E HA 0.045 4.394 4.350 -0.001 0.000 0.204 130 E C 0.466 177.081 176.600 0.025 0.000 0.977 130 E CA 0.045 56.462 56.400 0.028 0.000 0.950 130 E CB 0.426 30.148 29.700 0.036 0.000 0.975 130 E HN 0.456 nan 8.360 nan 0.000 0.496 131 R N -0.752 119.763 120.500 0.026 0.000 2.919 131 R HA 0.595 4.935 4.340 -0.001 0.000 0.260 131 R C 1.015 177.333 176.300 0.030 0.000 1.067 131 R CA -0.453 55.668 56.100 0.036 0.000 1.003 131 R CB 0.418 30.747 30.300 0.048 0.000 1.192 131 R HN -0.087 nan 8.270 nan 0.000 0.488 132 G N 1.012 109.852 108.800 0.066 0.000 2.910 132 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.206 132 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.206 132 G C -0.304 174.616 174.900 0.033 0.000 1.406 132 G CA 0.416 45.570 45.100 0.090 0.000 0.816 132 G HN 0.389 nan 8.290 nan 0.000 0.669 133 F N 2.946 122.901 119.950 0.008 0.000 2.291 133 F HA 0.427 4.953 4.527 -0.001 0.000 0.368 133 F C -1.663 174.141 175.800 0.007 0.000 1.085 133 F CA -2.281 55.723 58.000 0.007 0.000 1.165 133 F CB 0.986 39.989 39.000 0.005 0.000 1.429 133 F HN 0.039 nan 8.300 nan 0.000 0.503 134 P HA 0.301 nan 4.420 nan 0.000 0.273 134 P C -0.460 176.886 177.300 0.077 0.000 1.258 134 P CA -0.238 62.905 63.100 0.072 0.000 0.802 134 P CB 0.616 32.334 31.700 0.030 0.000 1.040 135 T N -1.135 113.449 114.554 0.050 0.000 3.159 135 T HA 0.593 4.942 4.350 -0.001 0.000 0.343 135 T C -0.818 173.895 174.700 0.023 0.000 1.364 135 T CA 0.221 62.345 62.100 0.039 0.000 1.102 135 T CB 1.219 70.111 68.868 0.040 0.000 1.263 135 T HN 0.885 nan 8.240 nan 0.000 0.477 136 G N 2.942 111.750 108.800 0.013 0.000 2.592 136 G HA2 0.036 3.996 3.960 -0.001 0.000 0.685 136 G HA3 0.036 3.996 3.960 -0.001 0.000 0.685 136 G C -1.259 173.636 174.900 -0.008 0.000 1.278 136 G CA -1.220 43.882 45.100 0.003 0.000 0.822 136 G HN 0.716 nan 8.290 nan 0.000 0.652 137 N N -0.619 118.070 118.700 -0.019 0.000 2.508 137 N HA 0.607 5.346 4.740 -0.001 0.000 0.264 137 N C 0.471 175.953 175.510 -0.048 0.000 1.216 137 N CA 0.017 53.045 53.050 -0.036 0.000 0.943 137 N CB 0.863 39.324 38.487 -0.043 0.000 1.113 137 N HN 0.587 nan 8.380 nan 0.000 0.447 138 L N 0.256 121.437 121.223 -0.069 0.000 2.286 138 L HA 0.622 4.961 4.340 -0.001 0.000 0.265 138 L C -0.369 176.401 176.870 -0.167 0.000 1.012 138 L CA -1.086 53.698 54.840 -0.093 0.000 0.818 138 L CB 1.609 43.627 42.059 -0.067 0.000 1.337 138 L HN 0.101 nan 8.230 nan 0.000 0.438 139 V N 1.100 120.851 119.914 -0.271 0.000 2.628 139 V HA 0.442 4.561 4.120 -0.001 0.000 0.306 139 V C -0.158 175.620 176.094 -0.526 0.000 1.045 139 V CA -0.522 61.508 62.300 -0.450 0.000 0.905 139 V CB 1.840 33.237 31.823 -0.710 0.000 0.997 139 V HN 0.623 nan 8.190 nan 0.000 0.436 140 M N 4.324 123.675 119.600 -0.415 0.000 2.055 140 M HA 0.442 4.921 4.480 -0.001 0.000 0.346 140 M C -1.286 174.913 176.300 -0.170 0.000 1.074 140 M CA -0.305 54.833 55.300 -0.270 0.000 1.009 140 M CB 0.770 33.179 32.600 -0.318 0.000 1.423 140 M HN 0.602 nan 8.290 nan 0.000 0.410 141 Y N 1.036 121.328 120.300 -0.013 0.000 2.442 141 Y HA 0.033 4.583 4.550 -0.001 0.000 0.330 141 Y C 0.677 176.694 175.900 0.196 0.000 1.129 141 Y CA -0.342 57.767 58.100 0.014 0.000 1.365 141 Y CB 0.293 38.642 38.460 -0.185 0.000 1.233 141 Y HN 0.496 nan 8.280 nan 0.000 0.529 142 D N 2.137 122.739 120.400 0.338 0.000 2.365 142 D HA 0.010 4.649 4.640 -0.001 0.000 0.237 142 D C 1.075 177.440 176.300 0.108 0.000 1.190 142 D CA -0.233 53.877 54.000 0.184 0.000 0.867 142 D CB 0.836 41.724 40.800 0.145 0.000 1.050 142 D HN 0.677 nan 8.370 nan 0.000 0.491 143 T N 0.159 114.751 114.554 0.063 0.000 3.155 143 T HA -0.117 4.233 4.350 -0.001 0.000 0.264 143 T C 1.492 176.199 174.700 0.013 0.000 1.160 143 T CA 0.948 63.081 62.100 0.054 0.000 1.075 143 T CB -0.260 68.639 68.868 0.052 0.000 0.921 143 T HN 0.285 nan 8.240 nan 0.000 0.533 144 T N 1.868 116.423 114.554 0.001 0.000 2.904 144 T HA 0.241 4.590 4.350 -0.001 0.000 0.267 144 T C 1.115 175.827 174.700 0.020 0.000 1.059 144 T CA 0.560 62.669 62.100 0.015 0.000 1.137 144 T CB -0.225 68.673 68.868 0.051 0.000 0.879 144 T HN 0.387 nan 8.240 nan 0.000 0.467 145 L N -0.534 120.711 121.223 0.036 0.000 2.867 145 L HA 0.489 4.829 4.340 -0.001 0.000 0.158 145 L C 1.980 178.865 176.870 0.025 0.000 1.387 145 L CA -0.374 54.495 54.840 0.049 0.000 1.696 145 L CB -0.489 41.621 42.059 0.085 0.000 2.480 145 L HN 0.191 nan 8.230 nan 0.000 0.522 146 G N -1.993 106.836 108.800 0.048 0.000 3.198 146 G HA2 0.106 4.065 3.960 -0.001 0.000 0.203 146 G HA3 0.106 4.065 3.960 -0.001 0.000 0.203 146 G C -1.216 173.657 174.900 -0.045 0.000 1.950 146 G CA -0.590 44.489 45.100 -0.035 0.000 0.798 146 G HN 0.419 nan 8.290 nan 0.000 0.720 147 W N 1.793 123.109 121.300 0.026 0.000 2.257 147 W HA 0.484 5.143 4.660 -0.001 0.000 0.337 147 W C 0.715 177.202 176.519 -0.054 0.000 1.321 147 W CA 0.257 57.602 57.345 -0.001 0.000 1.267 147 W CB 0.372 29.840 29.460 0.012 0.000 1.187 147 W HN 0.298 nan 8.180 nan 0.000 0.565 148 R N 1.696 122.263 120.500 0.111 0.000 2.716 148 R HA 0.490 4.829 4.340 -0.001 0.000 0.271 148 R C -0.902 175.221 176.300 -0.295 0.000 1.028 148 R CA -1.454 54.421 56.100 -0.375 0.000 0.883 148 R CB 0.678 30.699 30.300 -0.466 0.000 1.250 148 R HN 0.331 nan 8.270 nan 0.000 0.465 149 F N -0.400 119.031 119.950 -0.864 0.000 3.019 149 F HA -0.215 4.312 4.527 -0.001 0.000 0.259 149 F C 0.255 176.009 175.800 -0.077 0.000 0.976 149 F CA 0.122 57.924 58.000 -0.330 0.000 0.876 149 F CB -1.507 37.374 39.000 -0.198 0.000 0.784 149 F HN 0.202 nan 8.300 nan 0.000 0.786 150 V N 0.415 120.376 119.914 0.079 0.000 2.694 150 V HA -0.123 3.996 4.120 -0.001 0.000 0.306 150 V C 0.864 177.021 176.094 0.105 0.000 1.054 150 V CA -0.048 62.328 62.300 0.126 0.000 1.161 150 V CB 0.762 32.611 31.823 0.043 0.000 0.916 150 V HN 0.428 nan 8.190 nan 0.000 0.490 151 N N 5.885 124.646 118.700 0.102 0.000 2.434 151 N HA 0.245 4.984 4.740 -0.001 0.000 0.272 151 N C -1.742 173.785 175.510 0.028 0.000 1.040 151 N CA -1.950 51.146 53.050 0.077 0.000 0.956 151 N CB 2.034 40.579 38.487 0.096 0.000 1.108 151 N HN 0.228 nan 8.380 nan 0.000 0.481 152 P HA -0.185 nan 4.420 nan 0.000 0.215 152 P C 1.184 178.477 177.300 -0.011 0.000 1.157 152 P CA 1.594 64.693 63.100 -0.001 0.000 0.874 152 P CB 0.301 32.007 31.700 0.010 0.000 0.790 153 K N -0.881 119.523 120.400 0.006 0.000 2.103 153 K HA -0.216 4.103 4.320 -0.001 0.000 0.207 153 K C 2.054 178.657 176.600 0.006 0.000 1.048 153 K CA 1.745 58.034 56.287 0.004 0.000 0.930 153 K CB -0.491 32.023 32.500 0.022 0.000 0.716 153 K HN -0.048 nan 8.250 nan 0.000 0.444 154 M N 1.088 120.704 119.600 0.026 0.000 2.067 154 M HA -0.168 4.312 4.480 -0.001 0.000 0.260 154 M C 2.051 178.329 176.300 -0.037 0.000 1.069 154 M CA 1.680 57.008 55.300 0.046 0.000 1.117 154 M CB -0.447 32.187 32.600 0.056 0.000 1.334 154 M HN 0.103 nan 8.290 nan 0.000 0.407 155 Q N -0.110 119.628 119.800 -0.103 0.000 2.173 155 Q HA -0.170 4.170 4.340 -0.001 0.000 0.208 155 Q C 2.072 178.012 176.000 -0.100 0.000 0.989 155 Q CA 2.165 57.883 55.803 -0.141 0.000 0.872 155 Q CB -0.661 28.006 28.738 -0.119 0.000 0.909 155 Q HN 0.704 nan 8.270 nan 0.000 0.420 156 A N 0.080 122.853 122.820 -0.078 0.000 1.874 156 A HA -0.072 4.248 4.320 -0.001 0.000 0.214 156 A C 2.248 179.752 177.584 -0.133 0.000 1.189 156 A CA 0.787 52.772 52.037 -0.086 0.000 0.615 156 A CB -0.608 18.351 19.000 -0.068 0.000 0.830 156 A HN 0.317 nan 8.150 nan 0.000 0.443 157 L N -2.050 119.072 121.223 -0.168 0.000 1.976 157 L HA -0.073 4.266 4.340 -0.001 0.000 0.209 157 L C 0.569 177.098 176.870 -0.568 0.000 1.071 157 L CA 0.945 55.549 54.840 -0.393 0.000 0.746 157 L CB -0.588 41.225 42.059 -0.409 0.000 0.890 157 L HN 0.458 nan 8.230 nan 0.000 0.432 158 Y N -1.597 118.677 120.300 -0.042 0.000 2.605 158 Y HA 0.583 5.132 4.550 -0.001 0.000 0.343 158 Y C 0.754 176.591 175.900 -0.105 0.000 1.036 158 Y CA -0.946 57.128 58.100 -0.043 0.000 1.065 158 Y CB 0.825 39.284 38.460 -0.002 0.000 1.288 158 Y HN -0.126 nan 8.280 nan 0.000 0.481 159 G N -0.332 108.495 108.800 0.045 0.000 2.516 159 G HA2 0.418 4.378 3.960 -0.001 0.000 0.276 159 G HA3 0.418 4.378 3.960 -0.001 0.000 0.276 159 G C -0.068 174.653 174.900 -0.298 0.000 1.390 159 G CA -0.115 44.922 45.100 -0.106 0.000 1.050 159 G HN 0.739 nan 8.290 nan 0.000 0.519 160 T N -2.022 112.254 114.554 -0.463 0.000 3.483 160 T HA 0.362 4.712 4.350 -0.001 0.000 0.258 160 T C -0.025 174.404 174.700 -0.452 0.000 1.013 160 T CA -0.383 61.075 62.100 -1.071 0.000 1.078 160 T CB -0.117 67.913 68.868 -1.397 0.000 1.111 160 T HN 0.495 nan 8.240 nan 0.000 0.538 161 E N 2.041 122.191 120.200 -0.084 0.000 2.398 161 E HA 0.323 4.673 4.350 -0.001 0.000 0.263 161 E C 0.438 177.179 176.600 0.234 0.000 1.046 161 E CA -0.328 56.107 56.400 0.058 0.000 0.908 161 E CB 0.638 30.361 29.700 0.039 0.000 0.963 161 E HN 0.665 nan 8.360 nan 0.000 0.431 162 S N 2.494 118.312 115.700 0.197 0.000 2.603 162 S HA 0.099 4.569 4.470 -0.001 0.000 0.268 162 S C 1.377 175.997 174.600 0.032 0.000 1.317 162 S CA -0.785 57.544 58.200 0.214 0.000 1.012 162 S CB 0.882 64.229 63.200 0.245 0.000 0.926 162 S HN 0.471 nan 8.310 nan 0.000 0.539 163 M N 1.734 121.342 119.600 0.013 0.000 2.073 163 M HA -0.103 4.376 4.480 -0.001 0.000 0.258 163 M C 2.449 178.399 176.300 -0.582 0.000 1.070 163 M CA 2.173 57.415 55.300 -0.097 0.000 1.103 163 M CB -2.240 30.453 32.600 0.156 0.000 1.321 163 M HN 0.998 nan 8.290 nan 0.000 0.405 164 G N -0.120 108.169 108.800 -0.852 0.000 2.475 164 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.220 164 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.220 164 G C 1.494 175.658 174.900 -1.227 0.000 1.125 164 G CA 0.974 44.830 45.100 -2.073 0.000 0.755 164 G HN 0.566 nan 8.290 nan 0.000 0.565 165 E N -0.158 119.725 120.200 -0.528 0.000 2.107 165 E HA -0.097 4.253 4.350 -0.001 0.000 0.191 165 E C 2.909 179.367 176.600 -0.236 0.000 0.982 165 E CA 1.328 57.606 56.400 -0.204 0.000 0.809 165 E CB -0.165 29.522 29.700 -0.022 0.000 0.756 165 E HN 0.595 nan 8.360 nan 0.000 0.459 166 T N -0.816 113.576 114.554 -0.270 0.000 2.915 166 T HA -0.033 4.317 4.350 -0.001 0.000 0.269 166 T C 2.036 176.561 174.700 -0.292 0.000 1.071 166 T CA 0.948 62.924 62.100 -0.207 0.000 1.132 166 T CB -0.101 68.680 68.868 -0.145 0.000 0.878 166 T HN 0.122 nan 8.240 nan 0.000 0.479 167 A N 1.831 124.323 122.820 -0.547 0.000 1.877 167 A HA -0.071 4.248 4.320 -0.001 0.000 0.216 167 A C 2.492 179.890 177.584 -0.310 0.000 1.186 167 A CA 1.404 53.100 52.037 -0.569 0.000 0.620 167 A CB -0.573 17.746 19.000 -1.134 0.000 0.822 167 A HN 0.450 nan 8.150 nan 0.000 0.443 168 E N 0.576 120.613 120.200 -0.271 0.000 2.051 168 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 168 E C 1.789 178.342 176.600 -0.079 0.000 0.991 168 E CA 1.168 57.495 56.400 -0.122 0.000 0.799 168 E CB -0.502 29.159 29.700 -0.065 0.000 0.748 168 E HN 0.577 nan 8.360 nan 0.000 0.449 169 N N 0.830 119.480 118.700 -0.084 0.000 2.192 169 N HA -0.167 4.573 4.740 -0.001 0.000 0.188 169 N C 2.078 177.581 175.510 -0.012 0.000 1.013 169 N CA 0.793 53.818 53.050 -0.042 0.000 0.863 169 N CB -0.330 38.133 38.487 -0.040 0.000 0.990 169 N HN 0.205 nan 8.380 nan 0.000 0.430 170 L N 0.513 121.720 121.223 -0.027 0.000 2.095 170 L HA -0.012 4.327 4.340 -0.001 0.000 0.204 170 L C 2.445 179.360 176.870 0.075 0.000 1.080 170 L CA 0.765 55.634 54.840 0.048 0.000 0.759 170 L CB -0.443 41.587 42.059 -0.050 0.000 0.914 170 L HN 0.084 nan 8.230 nan 0.000 0.439 171 A N -0.007 122.807 122.820 -0.009 0.000 1.948 171 A HA -0.263 4.056 4.320 -0.001 0.000 0.220 171 A C 2.103 179.709 177.584 0.036 0.000 1.177 171 A CA 1.947 53.986 52.037 0.003 0.000 0.636 171 A CB -0.436 18.551 19.000 -0.023 0.000 0.815 171 A HN 0.454 nan 8.150 nan 0.000 0.449 172 E N -1.165 119.048 120.200 0.021 0.000 2.028 172 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 172 E C 2.099 178.706 176.600 0.011 0.000 0.988 172 E CA 1.251 57.659 56.400 0.013 0.000 0.799 172 E CB -0.256 29.443 29.700 -0.002 0.000 0.755 172 E HN 0.675 nan 8.360 nan 0.000 0.447 173 M N -0.274 119.336 119.600 0.016 0.000 2.082 173 M HA -0.234 4.246 4.480 -0.001 0.000 0.258 173 M C 1.200 177.415 176.300 -0.142 0.000 1.069 173 M CA 1.744 57.006 55.300 -0.064 0.000 1.102 173 M CB 0.020 32.587 32.600 -0.055 0.000 1.336 173 M HN 0.158 nan 8.290 nan 0.000 0.404 174 Y N -0.447 119.824 120.300 -0.049 0.000 2.462 174 Y HA 0.316 4.865 4.550 -0.001 0.000 0.261 174 Y C 1.305 177.183 175.900 -0.037 0.000 1.146 174 Y CA 0.430 58.501 58.100 -0.048 0.000 1.283 174 Y CB 0.091 38.512 38.460 -0.065 0.000 1.090 174 Y HN 0.464 nan 8.280 nan 0.000 0.526 175 G N 1.747 110.604 108.800 0.095 0.000 2.324 175 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.292 175 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.292 175 G C -0.227 174.705 174.900 0.054 0.000 1.079 175 G CA -0.064 45.067 45.100 0.052 0.000 1.026 175 G HN 0.356 nan 8.290 nan 0.000 0.506 176 I N 1.190 121.789 120.570 0.048 0.000 2.291 176 I HA 0.248 4.417 4.170 -0.001 0.000 0.292 176 I C 1.374 177.502 176.117 0.017 0.000 1.064 176 I CA -0.736 60.577 61.300 0.021 0.000 1.269 176 I CB 0.452 38.441 38.000 -0.019 0.000 1.418 176 I HN 0.181 nan 8.210 nan 0.000 0.485 177 R N 4.212 124.727 120.500 0.024 0.000 2.827 177 R HA 0.067 4.406 4.340 -0.001 0.000 0.269 177 R C 1.343 177.662 176.300 0.032 0.000 1.048 177 R CA -0.343 55.774 56.100 0.028 0.000 1.173 177 R CB 0.728 31.047 30.300 0.031 0.000 1.070 177 R HN 0.561 nan 8.270 nan 0.000 0.498 178 R N 1.589 122.110 120.500 0.036 0.000 2.066 178 R HA -0.148 4.191 4.340 -0.001 0.000 0.232 178 R C 1.836 178.168 176.300 0.053 0.000 1.131 178 R CA 1.909 58.035 56.100 0.045 0.000 0.955 178 R CB -0.066 30.260 30.300 0.044 0.000 0.851 178 R HN 0.720 nan 8.270 nan 0.000 0.432 179 E N 0.704 120.933 120.200 0.048 0.000 2.118 179 E HA -0.281 4.069 4.350 -0.001 0.000 0.195 179 E C 1.630 178.270 176.600 0.067 0.000 0.992 179 E CA 1.576 58.008 56.400 0.054 0.000 0.804 179 E CB -0.433 29.294 29.700 0.044 0.000 0.741 179 E HN 0.629 nan 8.360 nan 0.000 0.458 180 E N 0.946 121.184 120.200 0.064 0.000 2.047 180 E HA -0.181 4.168 4.350 -0.001 0.000 0.191 180 E C 2.310 178.976 176.600 0.109 0.000 0.987 180 E CA 1.035 57.482 56.400 0.079 0.000 0.799 180 E CB 0.071 29.806 29.700 0.057 0.000 0.752 180 E HN 0.350 nan 8.360 nan 0.000 0.449 181 Q N 0.299 120.146 119.800 0.078 0.000 2.061 181 Q HA -0.186 4.153 4.340 -0.001 0.000 0.204 181 Q C 1.899 177.991 176.000 0.153 0.000 0.984 181 Q CA 1.556 57.407 55.803 0.081 0.000 0.846 181 Q CB -0.021 28.744 28.738 0.045 0.000 0.902 181 Q HN 0.315 nan 8.270 nan 0.000 0.421 182 D N 0.081 120.557 120.400 0.127 0.000 2.178 182 D HA -0.137 4.503 4.640 -0.001 0.000 0.202 182 D C 1.917 178.306 176.300 0.148 0.000 0.974 182 D CA 0.860 54.940 54.000 0.134 0.000 0.841 182 D CB -0.068 40.790 40.800 0.097 0.000 0.953 182 D HN 0.041 nan 8.370 nan 0.000 0.478 183 R N 0.656 121.239 120.500 0.139 0.000 2.081 183 R HA -0.146 4.193 4.340 -0.001 0.000 0.235 183 R C 2.076 178.468 176.300 0.153 0.000 1.131 183 R CA 0.977 57.150 56.100 0.122 0.000 0.960 183 R CB -1.179 29.184 30.300 0.104 0.000 0.856 183 R HN 0.138 nan 8.270 nan 0.000 0.436 184 F N 0.661 120.638 119.950 0.045 0.000 2.126 184 F HA -0.075 4.452 4.527 -0.001 0.000 0.299 184 F C 1.998 177.828 175.800 0.050 0.000 1.096 184 F CA 1.727 59.752 58.000 0.041 0.000 1.255 184 F CB -0.717 38.300 39.000 0.029 0.000 0.997 184 F HN 0.153 nan 8.300 nan 0.000 0.479 185 A N 0.226 123.273 122.820 0.379 0.000 1.902 185 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 185 A C 2.098 179.802 177.584 0.201 0.000 1.181 185 A CA 1.615 53.823 52.037 0.286 0.000 0.623 185 A CB -1.268 17.889 19.000 0.262 0.000 0.818 185 A HN 0.493 nan 8.150 nan 0.000 0.443 186 L N -0.251 121.068 121.223 0.160 0.000 2.042 186 L HA -0.117 4.223 4.340 -0.001 0.000 0.210 186 L C 2.224 179.147 176.870 0.089 0.000 1.076 186 L CA 1.653 56.574 54.840 0.134 0.000 0.749 186 L CB -0.541 41.569 42.059 0.085 0.000 0.893 186 L HN 0.403 nan 8.230 nan 0.000 0.432 187 L N -1.256 119.966 121.223 -0.002 0.000 2.046 187 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 187 L C 2.714 179.531 176.870 -0.088 0.000 1.077 187 L CA 1.555 56.350 54.840 -0.076 0.000 0.747 187 L CB -0.605 41.338 42.059 -0.193 0.000 0.896 187 L HN 0.423 nan 8.230 nan 0.000 0.432 188 S N -1.244 114.377 115.700 -0.131 0.000 2.370 188 S HA -0.239 4.231 4.470 -0.001 0.000 0.226 188 S C 2.027 176.575 174.600 -0.086 0.000 1.033 188 S CA 1.180 59.300 58.200 -0.133 0.000 1.011 188 S CB -0.263 62.861 63.200 -0.127 0.000 0.852 188 S HN 0.448 nan 8.310 nan 0.000 0.457 189 H N 1.140 120.227 119.070 0.028 0.000 2.299 189 H HA -0.016 4.539 4.556 -0.001 0.000 0.302 189 H C 2.458 177.818 175.328 0.054 0.000 1.078 189 H CA 1.871 57.950 56.048 0.053 0.000 1.323 189 H CB -0.590 29.201 29.762 0.048 0.000 1.381 189 H HN 0.620 nan 8.280 nan 0.000 0.498 190 Q N 0.820 120.714 119.800 0.156 0.000 2.077 190 Q HA -0.152 4.187 4.340 -0.001 0.000 0.206 190 Q C 2.244 178.285 176.000 0.068 0.000 0.989 190 Q CA 1.308 57.167 55.803 0.094 0.000 0.853 190 Q CB -0.073 28.697 28.738 0.053 0.000 0.907 190 Q HN 0.397 nan 8.270 nan 0.000 0.418 191 K N 0.345 120.766 120.400 0.035 0.000 2.097 191 K HA -0.082 4.238 4.320 -0.001 0.000 0.205 191 K C 2.143 178.773 176.600 0.050 0.000 1.050 191 K CA 1.029 57.322 56.287 0.011 0.000 0.938 191 K CB -0.124 32.358 32.500 -0.029 0.000 0.718 191 K HN 0.167 nan 8.250 nan 0.000 0.442 192 A N 1.112 123.999 122.820 0.111 0.000 1.854 192 A HA -0.099 4.221 4.320 -0.001 0.000 0.214 192 A C 2.386 180.165 177.584 0.324 0.000 1.192 192 A CA 1.214 53.397 52.037 0.243 0.000 0.611 192 A CB -0.683 18.450 19.000 0.223 0.000 0.832 192 A HN 0.041 nan 8.150 nan 0.000 0.442 193 V N 0.314 120.380 119.914 0.252 0.000 2.282 193 V HA -0.310 3.809 4.120 -0.001 0.000 0.249 193 V C 2.662 178.880 176.094 0.208 0.000 1.057 193 V CA 2.485 64.929 62.300 0.240 0.000 1.032 193 V CB -0.898 31.021 31.823 0.159 0.000 0.645 193 V HN 0.651 nan 8.190 nan 0.000 0.447 194 R N 0.134 120.709 120.500 0.125 0.000 2.070 194 R HA -0.169 4.170 4.340 -0.001 0.000 0.233 194 R C 2.392 178.708 176.300 0.027 0.000 1.137 194 R CA 1.734 57.872 56.100 0.064 0.000 0.945 194 R CB -0.566 29.747 30.300 0.021 0.000 0.845 194 R HN 0.477 nan 8.270 nan 0.000 0.430 195 A N 0.096 122.892 122.820 -0.039 0.000 1.917 195 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 195 A C 1.961 179.407 177.584 -0.230 0.000 1.182 195 A CA 1.560 53.433 52.037 -0.273 0.000 0.633 195 A CB -1.080 17.573 19.000 -0.577 0.000 0.819 195 A HN 0.629 nan 8.150 nan 0.000 0.448 196 W N -0.504 120.827 121.300 0.051 0.000 2.353 196 W HA -0.116 4.544 4.660 -0.001 0.000 0.319 196 W C 2.406 178.961 176.519 0.060 0.000 1.207 196 W CA 1.504 58.952 57.345 0.171 0.000 1.291 196 W CB -0.261 29.334 29.460 0.225 0.000 1.159 196 W HN 0.501 nan 8.180 nan 0.000 0.478 197 E N 0.429 120.824 120.200 0.325 0.000 2.147 197 E HA -0.282 4.067 4.350 -0.001 0.000 0.199 197 E C 1.359 178.023 176.600 0.107 0.000 1.005 197 E CA 1.795 58.303 56.400 0.181 0.000 0.810 197 E CB -0.148 29.628 29.700 0.126 0.000 0.736 197 E HN 0.384 nan 8.360 nan 0.000 0.460 198 E N -1.409 118.823 120.200 0.053 0.000 2.465 198 E HA 0.102 4.452 4.350 -0.001 0.000 0.191 198 E C 0.794 177.378 176.600 -0.026 0.000 1.053 198 E CA 0.290 56.690 56.400 -0.001 0.000 0.869 198 E CB 0.615 30.292 29.700 -0.039 0.000 0.977 198 E HN 0.437 nan 8.360 nan 0.000 0.483 199 G N 2.179 110.978 108.800 -0.002 0.000 2.143 199 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.248 199 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.248 199 G C 0.851 175.658 174.900 -0.155 0.000 0.991 199 G CA 0.367 45.450 45.100 -0.028 0.000 0.689 199 G HN 0.268 nan 8.290 nan 0.000 0.522 200 R N -1.263 119.052 120.500 -0.307 0.000 2.235 200 R HA 0.165 4.504 4.340 -0.001 0.000 0.213 200 R C 1.559 177.528 176.300 -0.551 0.000 1.059 200 R CA 0.918 56.761 56.100 -0.428 0.000 0.997 200 R CB -0.156 29.822 30.300 -0.537 0.000 0.884 200 R HN 0.423 nan 8.270 nan 0.000 0.462 201 F N 0.502 120.138 119.950 -0.523 0.000 2.776 201 F HA 0.069 4.595 4.527 -0.001 0.000 0.300 201 F C 2.214 177.717 175.800 -0.497 0.000 1.116 201 F CA 0.159 57.724 58.000 -0.726 0.000 1.375 201 F CB -0.018 38.035 39.000 -1.577 0.000 1.109 201 F HN -0.149 nan 8.300 nan 0.000 0.585 202 Q N 0.681 120.393 119.800 -0.147 0.000 2.152 202 Q HA -0.207 4.133 4.340 -0.001 0.000 0.206 202 Q C 1.540 177.510 176.000 -0.051 0.000 0.985 202 Q CA 1.743 57.528 55.803 -0.030 0.000 0.863 202 Q CB -0.373 28.367 28.738 0.003 0.000 0.904 202 Q HN 0.409 nan 8.270 nan 0.000 0.422 203 D N 0.099 120.430 120.400 -0.116 0.000 2.120 203 D HA -0.138 4.501 4.640 -0.001 0.000 0.202 203 D C 1.873 178.035 176.300 -0.230 0.000 0.972 203 D CA 1.324 55.252 54.000 -0.120 0.000 0.837 203 D CB -0.087 40.663 40.800 -0.082 0.000 0.989 203 D HN 0.586 nan 8.370 nan 0.000 0.469 204 E N 0.703 120.614 120.200 -0.482 0.000 2.216 204 E HA -0.022 4.327 4.350 -0.001 0.000 0.192 204 E C 0.511 177.024 176.600 -0.144 0.000 0.988 204 E CA 0.366 56.487 56.400 -0.465 0.000 0.834 204 E CB 0.210 29.563 29.700 -0.578 0.000 0.772 204 E HN -0.065 nan 8.360 nan 0.000 0.479 205 V N 2.220 122.080 119.914 -0.090 0.000 2.465 205 V HA 0.202 4.322 4.120 -0.001 0.000 0.279 205 V C -0.271 175.846 176.094 0.038 0.000 1.045 205 V CA -0.704 61.595 62.300 -0.002 0.000 0.938 205 V CB 1.593 33.462 31.823 0.077 0.000 0.986 205 V HN 0.172 nan 8.190 nan 0.000 0.467 206 V N 8.142 128.080 119.914 0.040 0.000 2.384 206 V HA 0.566 4.686 4.120 -0.001 0.000 0.287 206 V C -2.376 173.731 176.094 0.021 0.000 1.020 206 V CA -2.311 60.012 62.300 0.039 0.000 0.850 206 V CB 2.201 34.050 31.823 0.045 0.000 0.987 206 V HN 0.800 nan 8.190 nan 0.000 0.436 207 P HA 0.201 nan 4.420 nan 0.000 0.268 207 P C -1.164 176.079 177.300 -0.094 0.000 1.205 207 P CA 0.087 63.174 63.100 -0.022 0.000 0.771 207 P CB 0.724 32.418 31.700 -0.009 0.000 0.858 208 V N 5.153 124.986 119.914 -0.135 0.000 2.384 208 V HA 0.369 4.488 4.120 -0.001 0.000 0.287 208 V C -2.083 173.888 176.094 -0.206 0.000 1.020 208 V CA -2.098 60.042 62.300 -0.267 0.000 0.850 208 V CB 1.609 33.296 31.823 -0.225 0.000 0.987 208 V HN 0.545 nan 8.190 nan 0.000 0.436 209 P HA 0.271 nan 4.420 nan 0.000 0.282 209 P C -0.674 176.581 177.300 -0.076 0.000 1.262 209 P CA -0.066 62.968 63.100 -0.110 0.000 0.773 209 P CB 1.639 33.301 31.700 -0.064 0.000 0.879 210 V N 1.547 121.431 119.914 -0.050 0.000 2.513 210 V HA 0.506 4.625 4.120 -0.001 0.000 0.299 210 V C -0.092 175.992 176.094 -0.016 0.000 1.035 210 V CA -0.917 61.364 62.300 -0.030 0.000 0.889 210 V CB 1.922 33.724 31.823 -0.036 0.000 0.988 210 V HN 0.258 nan 8.190 nan 0.000 0.440 211 K N 4.562 124.960 120.400 -0.005 0.000 2.262 211 K HA 0.481 4.800 4.320 -0.001 0.000 0.282 211 K C -0.531 176.065 176.600 -0.005 0.000 1.066 211 K CA -0.237 56.049 56.287 -0.001 0.000 0.901 211 K CB 1.579 34.083 32.500 0.007 0.000 1.089 211 K HN 0.699 nan 8.250 nan 0.000 0.476 212 R N 1.847 122.343 120.500 -0.007 0.000 2.423 212 R HA 0.223 4.562 4.340 -0.001 0.000 0.293 212 R C 0.662 176.959 176.300 -0.005 0.000 1.196 212 R CA 0.058 56.154 56.100 -0.008 0.000 1.262 212 R CB 0.908 31.201 30.300 -0.011 0.000 1.116 212 R HN 1.025 nan 8.270 nan 0.000 0.566 213 G N 2.902 111.700 108.800 -0.003 0.000 2.720 213 G HA2 -0.423 3.536 3.960 -0.001 0.000 0.293 213 G HA3 -0.423 3.536 3.960 -0.001 0.000 0.293 213 G C 0.842 175.742 174.900 0.000 0.000 1.256 213 G CA 0.444 45.543 45.100 -0.001 0.000 0.974 213 G HN 0.493 nan 8.290 nan 0.000 0.551 214 K N 1.177 121.577 120.400 -0.000 0.000 2.276 214 K HA 0.312 4.632 4.320 -0.001 0.000 0.198 214 K C 0.588 177.188 176.600 0.001 0.000 1.052 214 K CA 0.782 57.069 56.287 0.001 0.000 0.984 214 K CB 0.318 32.818 32.500 0.000 0.000 0.836 214 K HN 0.467 nan 8.250 nan 0.000 0.490 215 E N 1.825 122.024 120.200 -0.001 0.000 2.214 215 E HA 0.283 4.632 4.350 -0.001 0.000 0.274 215 E C -0.823 175.775 176.600 -0.004 0.000 0.977 215 E CA -0.380 56.019 56.400 -0.002 0.000 0.827 215 E CB 1.744 31.442 29.700 -0.004 0.000 1.130 215 E HN 0.127 nan 8.360 nan 0.000 0.394 216 E N 1.519 121.717 120.200 -0.004 0.000 2.277 216 E HA 0.435 4.785 4.350 -0.001 0.000 0.274 216 E C -0.228 176.365 176.600 -0.013 0.000 1.022 216 E CA -0.377 56.019 56.400 -0.006 0.000 0.853 216 E CB 1.219 30.918 29.700 -0.002 0.000 1.086 216 E HN 0.314 nan 8.360 nan 0.000 0.397 217 I N 2.531 123.089 120.570 -0.020 0.000 2.689 217 I HA 0.253 4.422 4.170 -0.001 0.000 0.299 217 I C -1.028 175.068 176.117 -0.036 0.000 1.059 217 I CA -1.085 60.199 61.300 -0.026 0.000 1.055 217 I CB 1.642 39.625 38.000 -0.028 0.000 1.243 217 I HN 0.255 nan 8.210 nan 0.000 0.425 218 L N 6.242 127.442 121.223 -0.038 0.000 2.277 218 L HA 0.396 4.735 4.340 -0.001 0.000 0.284 218 L C -0.464 176.373 176.870 -0.055 0.000 1.028 218 L CA -0.387 54.425 54.840 -0.047 0.000 0.835 218 L CB 1.271 43.309 42.059 -0.035 0.000 1.215 218 L HN 0.274 nan 8.230 nan 0.000 0.425 219 V N 5.786 125.660 119.914 -0.066 0.000 2.439 219 V HA 0.169 4.289 4.120 -0.001 0.000 0.271 219 V C 0.866 176.920 176.094 -0.067 0.000 1.040 219 V CA 0.014 62.270 62.300 -0.073 0.000 1.002 219 V CB 0.418 32.197 31.823 -0.074 0.000 1.000 219 V HN 0.890 nan 8.190 nan 0.000 0.477 220 E N 3.474 123.627 120.200 -0.078 0.000 2.810 220 E HA 0.336 4.685 4.350 -0.001 0.000 0.214 220 E C -0.133 176.409 176.600 -0.097 0.000 0.980 220 E CA -0.393 55.983 56.400 -0.040 0.000 1.159 220 E CB 0.779 30.474 29.700 -0.008 0.000 1.047 220 E HN 0.709 nan 8.360 nan 0.000 0.484 221 Q N 1.122 120.765 119.800 -0.261 0.000 2.353 221 Q HA 0.189 4.528 4.340 -0.001 0.000 0.275 221 Q C -1.536 174.218 176.000 -0.410 0.000 1.029 221 Q CA -0.903 54.479 55.803 -0.702 0.000 0.848 221 Q CB 2.104 30.225 28.738 -1.028 0.000 1.390 221 Q HN 0.141 nan 8.270 nan 0.000 0.401 222 D N 2.348 122.575 120.400 -0.289 0.000 2.458 222 D HA -0.066 4.574 4.640 -0.001 0.000 0.243 222 D C 0.645 176.837 176.300 -0.180 0.000 1.146 222 D CA 0.570 54.511 54.000 -0.098 0.000 0.877 222 D CB 0.844 41.688 40.800 0.074 0.000 1.176 222 D HN 0.643 nan 8.370 nan 0.000 0.461 223 E N 1.163 121.301 120.200 -0.104 0.000 2.463 223 E HA 0.099 4.449 4.350 -0.001 0.000 0.193 223 E C 1.325 177.910 176.600 -0.026 0.000 1.041 223 E CA -0.235 56.112 56.400 -0.088 0.000 0.879 223 E CB 0.107 29.764 29.700 -0.071 0.000 0.997 223 E HN 0.472 nan 8.360 nan 0.000 0.478 224 G N 2.003 110.806 108.800 0.005 0.000 2.425 224 G HA2 -0.011 3.949 3.960 -0.001 0.000 0.213 224 G HA3 -0.011 3.949 3.960 -0.001 0.000 0.213 224 G C -1.556 173.428 174.900 0.140 0.000 1.201 224 G CA -0.063 45.074 45.100 0.062 0.000 0.799 224 G HN 0.271 nan 8.290 nan 0.000 0.534 225 P HA 0.126 nan 4.420 nan 0.000 0.263 225 P C -0.519 176.910 177.300 0.216 0.000 1.175 225 P CA 0.567 63.833 63.100 0.276 0.000 0.761 225 P CB 0.368 32.202 31.700 0.223 0.000 0.794 226 R N 2.789 123.427 120.500 0.230 0.000 2.513 226 R HA 0.445 4.784 4.340 -0.001 0.000 0.301 226 R C 0.638 176.926 176.300 -0.020 0.000 0.968 226 R CA -0.961 55.139 56.100 0.002 0.000 0.872 226 R CB 1.593 31.824 30.300 -0.116 0.000 1.177 226 R HN 0.304 nan 8.270 nan 0.000 0.444 227 R N 2.032 122.534 120.500 0.004 0.000 2.115 227 R HA -0.117 4.222 4.340 -0.001 0.000 0.230 227 R C 0.731 177.020 176.300 -0.018 0.000 1.111 227 R CA 2.023 58.130 56.100 0.012 0.000 0.976 227 R CB 0.050 30.361 30.300 0.018 0.000 0.870 227 R HN 0.857 nan 8.270 nan 0.000 0.445 228 D N 0.074 120.450 120.400 -0.040 0.000 2.338 228 D HA -0.053 4.586 4.640 -0.001 0.000 0.239 228 D C -0.495 175.764 176.300 -0.069 0.000 1.095 228 D CA 0.218 54.192 54.000 -0.043 0.000 0.888 228 D CB -0.145 40.633 40.800 -0.037 0.000 0.899 228 D HN -0.005 nan 8.370 nan 0.000 0.525 229 T N 1.195 115.679 114.554 -0.117 0.000 2.867 229 T HA 0.216 4.566 4.350 -0.001 0.000 0.297 229 T C 0.415 175.078 174.700 -0.062 0.000 0.989 229 T CA -0.121 61.885 62.100 -0.157 0.000 1.159 229 T CB 0.980 69.661 68.868 -0.312 0.000 0.928 229 T HN 0.301 nan 8.240 nan 0.000 0.538 230 S N 2.913 118.590 115.700 -0.038 0.000 2.599 230 S HA 0.498 4.967 4.470 -0.001 0.000 0.294 230 S C 0.721 175.327 174.600 0.009 0.000 1.094 230 S CA -1.011 57.185 58.200 -0.008 0.000 0.931 230 S CB 1.393 64.589 63.200 -0.006 0.000 1.093 230 S HN 0.391 nan 8.310 nan 0.000 0.488 231 L N 1.401 122.636 121.223 0.020 0.000 2.217 231 L HA 0.202 4.541 4.340 -0.001 0.000 0.211 231 L C 2.337 179.224 176.870 0.028 0.000 1.107 231 L CA 1.771 56.630 54.840 0.032 0.000 0.783 231 L CB -0.792 41.288 42.059 0.033 0.000 0.919 231 L HN 0.948 nan 8.230 nan 0.000 0.442 232 E N -0.766 119.445 120.200 0.019 0.000 2.046 232 E HA -0.196 4.153 4.350 -0.001 0.000 0.190 232 E C 2.071 178.681 176.600 0.016 0.000 0.982 232 E CA 0.981 57.391 56.400 0.017 0.000 0.800 232 E CB 0.057 29.764 29.700 0.012 0.000 0.756 232 E HN 0.469 nan 8.360 nan 0.000 0.449 233 K N 0.487 120.893 120.400 0.010 0.000 2.032 233 K HA -0.182 4.138 4.320 -0.001 0.000 0.209 233 K C 2.159 178.769 176.600 0.017 0.000 1.048 233 K CA 0.914 57.205 56.287 0.007 0.000 0.927 233 K CB -0.204 32.292 32.500 -0.006 0.000 0.712 233 K HN 0.023 nan 8.250 nan 0.000 0.441 234 L N 0.888 122.126 121.223 0.024 0.000 2.127 234 L HA -0.183 4.157 4.340 -0.001 0.000 0.211 234 L C 2.213 179.111 176.870 0.046 0.000 1.089 234 L CA 1.647 56.513 54.840 0.043 0.000 0.757 234 L CB -0.550 41.545 42.059 0.060 0.000 0.899 234 L HN 0.181 nan 8.230 nan 0.000 0.434 235 A N -1.600 121.243 122.820 0.039 0.000 2.119 235 A HA 0.176 4.496 4.320 -0.001 0.000 0.216 235 A C 2.261 179.863 177.584 0.030 0.000 1.152 235 A CA 0.971 53.030 52.037 0.037 0.000 0.708 235 A CB -0.566 18.454 19.000 0.033 0.000 0.805 235 A HN 0.360 nan 8.150 nan 0.000 0.460 236 A N -0.477 122.358 122.820 0.025 0.000 2.169 236 A HA 0.410 4.729 4.320 -0.001 0.000 0.212 236 A C 0.877 178.472 177.584 0.019 0.000 1.153 236 A CA -0.133 51.915 52.037 0.019 0.000 0.756 236 A CB -0.345 18.663 19.000 0.013 0.000 0.813 236 A HN 0.436 nan 8.150 nan 0.000 0.471 237 L N 0.255 121.493 121.223 0.026 0.000 2.452 237 L HA 0.326 4.665 4.340 -0.001 0.000 0.267 237 L C 0.343 177.228 176.870 0.024 0.000 1.188 237 L CA -0.470 54.386 54.840 0.026 0.000 0.821 237 L CB 0.391 42.473 42.059 0.038 0.000 1.102 237 L HN 0.218 nan 8.230 nan 0.000 0.470 238 R N 1.672 122.181 120.500 0.014 0.000 2.536 238 R HA 0.395 4.735 4.340 -0.001 0.000 0.279 238 R C -2.346 173.960 176.300 0.010 0.000 1.001 238 R CA -1.528 54.577 56.100 0.009 0.000 1.027 238 R CB 0.281 30.578 30.300 -0.004 0.000 1.096 238 R HN 0.316 nan 8.270 nan 0.000 0.502 239 P HA -0.068 nan 4.420 nan 0.000 0.266 239 P C -0.146 177.136 177.300 -0.030 0.000 1.193 239 P CA 0.179 63.298 63.100 0.032 0.000 0.770 239 P CB 0.590 32.314 31.700 0.039 0.000 0.836 240 V N 0.946 120.813 119.914 -0.078 0.000 3.635 240 V HA 0.111 4.231 4.120 -0.001 0.000 0.266 240 V C 0.754 176.477 176.094 -0.619 0.000 1.316 240 V CA 0.993 63.069 62.300 -0.374 0.000 1.060 240 V CB -0.622 30.864 31.823 -0.561 0.000 0.820 240 V HN 0.494 nan 8.190 nan 0.000 0.447 241 F N 0.154 120.117 119.950 0.021 0.000 2.746 241 F HA 0.487 5.014 4.527 -0.001 0.000 0.313 241 F C 0.977 176.775 175.800 -0.003 0.000 1.095 241 F CA -0.237 57.767 58.000 0.008 0.000 1.224 241 F CB 0.693 39.684 39.000 -0.015 0.000 1.060 241 F HN -0.078 nan 8.300 nan 0.000 0.584 242 R N 0.955 121.531 120.500 0.126 0.000 2.523 242 R HA 0.163 4.502 4.340 -0.001 0.000 0.278 242 R C -1.091 175.234 176.300 0.043 0.000 1.150 242 R CA -0.508 55.638 56.100 0.076 0.000 0.987 242 R CB 1.028 31.374 30.300 0.076 0.000 1.232 242 R HN -0.203 nan 8.270 nan 0.000 0.424 243 E N 1.857 122.071 120.200 0.024 0.000 2.529 243 E HA 0.062 4.411 4.350 -0.001 0.000 0.259 243 E C 0.893 177.504 176.600 0.017 0.000 0.966 243 E CA 1.643 58.051 56.400 0.014 0.000 0.937 243 E CB 0.720 30.425 29.700 0.007 0.000 0.923 243 E HN 0.884 nan 8.360 nan 0.000 0.468 244 G N 2.655 111.465 108.800 0.017 0.000 2.153 244 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.252 244 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.252 244 G C 0.715 175.630 174.900 0.024 0.000 0.994 244 G CA 0.358 45.469 45.100 0.017 0.000 0.698 244 G HN 0.762 nan 8.290 nan 0.000 0.521 245 G N -1.833 106.987 108.800 0.033 0.000 2.494 245 G HA2 0.531 4.490 3.960 -0.001 0.000 0.270 245 G HA3 0.531 4.490 3.960 -0.001 0.000 0.270 245 G C 0.945 175.874 174.900 0.048 0.000 1.423 245 G CA 1.100 46.227 45.100 0.044 0.000 1.055 245 G HN 0.937 nan 8.290 nan 0.000 0.536 246 T N -2.230 112.358 114.554 0.058 0.000 2.966 246 T HA 0.178 4.528 4.350 -0.001 0.000 0.254 246 T C 0.374 175.126 174.700 0.087 0.000 0.961 246 T CA -0.045 62.090 62.100 0.059 0.000 0.915 246 T CB 0.105 68.996 68.868 0.038 0.000 1.186 246 T HN 0.175 nan 8.240 nan 0.000 0.505 247 V N 4.276 124.263 119.914 0.123 0.000 2.455 247 V HA 0.477 4.597 4.120 -0.001 0.000 0.273 247 V C 0.754 177.006 176.094 0.264 0.000 1.045 247 V CA -0.157 62.262 62.300 0.198 0.000 0.976 247 V CB 0.660 32.597 31.823 0.191 0.000 0.993 247 V HN 0.661 nan 8.190 nan 0.000 0.475 248 T N 2.038 116.727 114.554 0.225 0.000 2.940 248 T HA 0.659 5.008 4.350 -0.001 0.000 0.288 248 T C 1.116 175.943 174.700 0.211 0.000 1.045 248 T CA -0.104 62.100 62.100 0.173 0.000 1.018 248 T CB 1.990 70.924 68.868 0.110 0.000 1.151 248 T HN 0.607 nan 8.240 nan 0.000 0.529 249 A N 0.305 123.207 122.820 0.137 0.000 2.070 249 A HA 0.215 4.535 4.320 -0.001 0.000 0.220 249 A C 2.208 179.873 177.584 0.134 0.000 1.159 249 A CA 1.603 53.722 52.037 0.137 0.000 0.656 249 A CB -1.426 17.614 19.000 0.067 0.000 0.800 249 A HN 1.096 nan 8.150 nan 0.000 0.453 250 G N 0.562 109.437 108.800 0.125 0.000 2.453 250 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.215 250 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.215 250 G C 0.830 175.825 174.900 0.158 0.000 1.147 250 G CA 0.759 45.937 45.100 0.128 0.000 0.802 250 G HN 0.749 nan 8.290 nan 0.000 0.535 251 N N 0.335 119.134 118.700 0.164 0.000 2.376 251 N HA 0.215 4.954 4.740 -0.001 0.000 0.249 251 N C -0.212 175.399 175.510 0.168 0.000 1.140 251 N CA -0.151 53.001 53.050 0.170 0.000 0.870 251 N CB 0.437 39.017 38.487 0.155 0.000 1.124 251 N HN 0.171 nan 8.380 nan 0.000 0.505 252 S N -1.673 114.112 115.700 0.141 0.000 2.588 252 S HA 0.657 5.127 4.470 -0.001 0.000 0.275 252 S C -0.312 174.240 174.600 -0.079 0.000 1.130 252 S CA -0.927 57.284 58.200 0.018 0.000 0.855 252 S CB 1.082 64.417 63.200 0.224 0.000 1.116 252 S HN 0.274 nan 8.310 nan 0.000 0.472 253 S N 1.251 116.789 115.700 -0.270 0.000 2.600 253 S HA 0.642 5.111 4.470 -0.001 0.000 0.265 253 S C -2.229 172.333 174.600 -0.063 0.000 1.325 253 S CA -0.610 57.507 58.200 -0.137 0.000 1.002 253 S CB -0.236 62.876 63.200 -0.146 0.000 0.921 253 S HN 0.738 nan 8.310 nan 0.000 0.554 254 P HA 0.543 nan 4.420 nan 0.000 0.317 254 P C -1.126 176.192 177.300 0.030 0.000 1.301 254 P CA -1.030 62.089 63.100 0.032 0.000 0.799 254 P CB 0.733 32.464 31.700 0.052 0.000 1.344 255 L N 0.588 121.840 121.223 0.047 0.000 2.309 255 L HA 0.446 4.785 4.340 -0.001 0.000 0.282 255 L C 0.220 177.141 176.870 0.086 0.000 1.036 255 L CA -0.288 54.587 54.840 0.059 0.000 0.806 255 L CB 0.708 42.826 42.059 0.099 0.000 1.220 255 L HN 0.400 nan 8.230 nan 0.000 0.429 256 N N 0.507 119.232 118.700 0.041 0.000 2.902 256 N HA 0.492 5.232 4.740 -0.001 0.000 0.268 256 N C -1.826 173.677 175.510 -0.011 0.000 1.450 256 N CA -0.918 52.146 53.050 0.024 0.000 0.819 256 N CB 1.510 40.011 38.487 0.024 0.000 1.540 256 N HN 0.386 nan 8.380 nan 0.000 0.545 257 D N -0.675 119.711 120.400 -0.024 0.000 2.350 257 D HA 0.747 5.386 4.640 -0.001 0.000 0.245 257 D C -0.252 176.036 176.300 -0.019 0.000 1.036 257 D CA -0.241 53.739 54.000 -0.035 0.000 0.848 257 D CB 1.911 42.679 40.800 -0.053 0.000 1.307 257 D HN 0.640 nan 8.370 nan 0.000 0.469 258 G N -0.749 108.043 108.800 -0.014 0.000 2.338 258 G HA2 0.626 4.586 3.960 -0.001 0.000 0.295 258 G HA3 0.626 4.586 3.960 -0.001 0.000 0.295 258 G C -2.009 172.893 174.900 0.004 0.000 1.461 258 G CA -0.316 44.782 45.100 -0.003 0.000 0.817 258 G HN 0.601 nan 8.290 nan 0.000 0.556 259 A N -1.119 121.709 122.820 0.012 0.000 2.574 259 A HA 1.101 5.421 4.320 -0.001 0.000 0.297 259 A C -0.405 177.194 177.584 0.025 0.000 1.062 259 A CA 0.285 52.334 52.037 0.019 0.000 0.686 259 A CB 1.480 20.496 19.000 0.026 0.000 1.285 259 A HN 2.587 nan 8.150 nan 0.000 0.403 260 A N 0.042 122.878 122.820 0.027 0.000 2.572 260 A HA 1.029 5.348 4.320 -0.001 0.000 0.295 260 A C -0.553 177.054 177.584 0.037 0.000 1.072 260 A CA -0.007 52.051 52.037 0.034 0.000 0.691 260 A CB 1.475 20.495 19.000 0.033 0.000 1.291 260 A HN 2.651 nan 8.150 nan 0.000 0.404 261 A N 0.270 123.119 122.820 0.048 0.000 2.488 261 A HA 0.730 5.049 4.320 -0.001 0.000 0.298 261 A C -1.303 176.318 177.584 0.061 0.000 1.044 261 A CA -0.208 51.858 52.037 0.048 0.000 0.693 261 A CB 1.373 20.400 19.000 0.045 0.000 1.272 261 A HN 2.248 nan 8.150 nan 0.000 0.402 262 V N 3.821 123.768 119.914 0.055 0.000 2.604 262 V HA 0.707 4.826 4.120 -0.001 0.000 0.305 262 V C -1.050 175.078 176.094 0.056 0.000 1.043 262 V CA -0.835 61.498 62.300 0.056 0.000 0.888 262 V CB 1.556 33.406 31.823 0.044 0.000 0.995 262 V HN 0.921 nan 8.190 nan 0.000 0.429 263 L N 6.801 128.057 121.223 0.056 0.000 2.265 263 L HA 0.558 4.898 4.340 -0.001 0.000 0.289 263 L C -1.360 175.542 176.870 0.053 0.000 1.033 263 L CA -0.570 54.303 54.840 0.055 0.000 0.814 263 L CB 1.229 43.320 42.059 0.054 0.000 1.203 263 L HN 0.644 nan 8.230 nan 0.000 0.423 264 L N 5.776 127.032 121.223 0.055 0.000 2.334 264 L HA 0.665 5.005 4.340 -0.001 0.000 0.276 264 L C -0.224 176.667 176.870 0.035 0.000 1.014 264 L CA -0.408 54.466 54.840 0.058 0.000 0.815 264 L CB 1.783 43.857 42.059 0.025 0.000 1.268 264 L HN 0.270 nan 8.230 nan 0.000 0.428 265 V N 0.583 120.522 119.914 0.042 0.000 3.114 265 V HA 0.628 4.748 4.120 -0.001 0.000 0.308 265 V C -0.324 175.751 176.094 -0.031 0.000 1.168 265 V CA -0.564 61.703 62.300 -0.054 0.000 1.015 265 V CB 2.921 34.672 31.823 -0.118 0.000 1.050 265 V HN 0.929 nan 8.190 nan 0.000 0.433 266 S N 2.361 118.021 115.700 -0.065 0.000 2.579 266 S HA 0.077 4.546 4.470 -0.001 0.000 0.275 266 S C 1.102 175.518 174.600 -0.306 0.000 1.345 266 S CA 0.402 58.533 58.200 -0.114 0.000 1.031 266 S CB 0.851 64.040 63.200 -0.018 0.000 0.892 266 S HN 0.933 nan 8.310 nan 0.000 0.529 267 D N 2.010 122.007 120.400 -0.672 0.000 2.123 267 D HA -0.272 4.367 4.640 -0.001 0.000 0.196 267 D C 1.280 177.233 176.300 -0.578 0.000 0.992 267 D CA 1.765 55.001 54.000 -1.272 0.000 0.833 267 D CB -0.795 39.202 40.800 -1.339 0.000 0.954 267 D HN 0.828 nan 8.370 nan 0.000 0.455 268 D N 0.024 120.264 120.400 -0.266 0.000 2.144 268 D HA -0.260 4.379 4.640 -0.001 0.000 0.199 268 D C 2.287 178.587 176.300 -0.001 0.000 0.984 268 D CA 0.770 54.709 54.000 -0.102 0.000 0.834 268 D CB -1.104 39.671 40.800 -0.042 0.000 0.955 268 D HN 0.402 nan 8.370 nan 0.000 0.465 269 Y N 1.779 122.038 120.300 -0.067 0.000 2.163 269 Y HA -0.024 4.525 4.550 -0.001 0.000 0.288 269 Y C 2.841 178.811 175.900 0.118 0.000 1.136 269 Y CA 1.897 60.036 58.100 0.064 0.000 1.147 269 Y CB -0.213 38.268 38.460 0.035 0.000 0.987 269 Y HN 0.056 nan 8.280 nan 0.000 0.509 270 A N 0.511 123.512 122.820 0.301 0.000 1.908 270 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 270 A C 2.148 179.860 177.584 0.214 0.000 1.181 270 A CA 2.203 54.425 52.037 0.308 0.000 0.627 270 A CB -0.609 18.600 19.000 0.348 0.000 0.818 270 A HN 0.530 nan 8.150 nan 0.000 0.445 271 K N -0.548 119.912 120.400 0.101 0.000 2.097 271 K HA -0.004 4.315 4.320 -0.001 0.000 0.205 271 K C 2.193 178.793 176.600 -0.001 0.000 1.050 271 K CA 1.042 57.373 56.287 0.073 0.000 0.938 271 K CB -0.273 32.245 32.500 0.030 0.000 0.718 271 K HN 0.449 nan 8.250 nan 0.000 0.442 272 A N 0.564 123.344 122.820 -0.066 0.000 2.014 272 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 272 A C 1.197 178.527 177.584 -0.424 0.000 1.163 272 A CA 1.110 53.000 52.037 -0.244 0.000 0.652 272 A CB -0.281 18.529 19.000 -0.316 0.000 0.808 272 A HN 0.310 nan 8.150 nan 0.000 0.449 273 H N -1.656 117.332 119.070 -0.136 0.000 2.674 273 H HA 0.274 4.830 4.556 -0.001 0.000 0.274 273 H C 1.332 176.662 175.328 0.003 0.000 1.121 273 H CA 0.289 56.278 56.048 -0.098 0.000 1.132 273 H CB 0.213 29.881 29.762 -0.157 0.000 1.606 273 H HN 0.579 nan 8.280 nan 0.000 0.558 274 G N 1.895 110.754 108.800 0.099 0.000 2.249 274 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.273 274 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.273 274 G C 0.138 175.121 174.900 0.138 0.000 1.036 274 G CA 0.031 45.191 45.100 0.100 0.000 0.824 274 G HN 0.304 nan 8.290 nan 0.000 0.504 275 L N 0.080 121.422 121.223 0.197 0.000 2.281 275 L HA 0.360 4.700 4.340 -0.001 0.000 0.285 275 L C 1.277 178.263 176.870 0.193 0.000 1.074 275 L CA -0.735 54.223 54.840 0.196 0.000 0.817 275 L CB 1.040 43.249 42.059 0.250 0.000 1.168 275 L HN 0.279 nan 8.230 nan 0.000 0.434 276 R N 5.476 126.046 120.500 0.116 0.000 2.267 276 R HA 0.304 4.643 4.340 -0.001 0.000 0.319 276 R C -2.352 173.961 176.300 0.022 0.000 1.067 276 R CA -1.414 54.722 56.100 0.060 0.000 0.936 276 R CB 0.752 31.062 30.300 0.017 0.000 1.006 276 R HN 0.286 nan 8.270 nan 0.000 0.452 277 P HA -0.033 nan 4.420 nan 0.000 0.268 277 P C -0.159 177.024 177.300 -0.194 0.000 1.205 277 P CA -0.280 62.712 63.100 -0.180 0.000 0.771 277 P CB 0.721 32.026 31.700 -0.658 0.000 0.858 278 L N 2.104 123.229 121.223 -0.164 0.000 2.357 278 L HA 0.499 4.839 4.340 -0.001 0.000 0.211 278 L C 0.629 177.385 176.870 -0.190 0.000 1.075 278 L CA 0.980 55.715 54.840 -0.174 0.000 0.830 278 L CB -0.421 41.532 42.059 -0.177 0.000 0.996 278 L HN 0.550 nan 8.230 nan 0.000 0.467 279 A N -1.036 121.667 122.820 -0.195 0.000 2.515 279 A HA 0.642 4.962 4.320 -0.001 0.000 0.292 279 A C -1.153 176.329 177.584 -0.171 0.000 1.065 279 A CA -0.604 51.324 52.037 -0.183 0.000 0.641 279 A CB 0.742 19.677 19.000 -0.107 0.000 1.306 279 A HN 0.056 nan 8.150 nan 0.000 0.441 280 R N 0.359 120.796 120.500 -0.104 0.000 2.599 280 R HA 0.677 5.016 4.340 -0.001 0.000 0.295 280 R C -1.651 174.740 176.300 0.151 0.000 0.963 280 R CA -0.502 55.626 56.100 0.046 0.000 0.883 280 R CB 1.821 32.133 30.300 0.019 0.000 1.171 280 R HN 0.589 nan 8.270 nan 0.000 0.450 281 V N 6.352 126.411 119.914 0.242 0.000 2.397 281 V HA 0.124 4.243 4.120 -0.001 0.000 0.262 281 V C 1.336 177.666 176.094 0.394 0.000 1.047 281 V CA -0.091 62.362 62.300 0.254 0.000 1.003 281 V CB 0.697 32.615 31.823 0.157 0.000 1.037 281 V HN 0.826 nan 8.190 nan 0.000 0.480 282 R N 3.109 123.771 120.500 0.270 0.000 2.048 282 R HA 0.357 4.697 4.340 -0.001 0.000 0.224 282 R C 0.571 176.992 176.300 0.201 0.000 1.163 282 R CA 1.288 57.515 56.100 0.212 0.000 0.956 282 R CB 0.283 30.671 30.300 0.146 0.000 0.849 282 R HN 0.738 nan 8.270 nan 0.000 0.435 283 A N 0.286 123.221 122.820 0.192 0.000 2.594 283 A HA 0.665 4.984 4.320 -0.001 0.000 0.295 283 A C -1.241 176.444 177.584 0.169 0.000 1.071 283 A CA -0.658 51.486 52.037 0.177 0.000 0.685 283 A CB 1.532 20.570 19.000 0.064 0.000 1.285 283 A HN 0.148 nan 8.150 nan 0.000 0.405 284 I N 0.215 120.888 120.570 0.172 0.000 2.647 284 I HA 0.765 4.934 4.170 -0.001 0.000 0.295 284 I C 0.104 176.270 176.117 0.081 0.000 1.078 284 I CA -0.613 60.755 61.300 0.112 0.000 1.048 284 I CB 2.375 40.438 38.000 0.105 0.000 1.239 284 I HN 0.922 nan 8.210 nan 0.000 0.421 285 A N 4.272 127.127 122.820 0.058 0.000 2.547 285 A HA 0.849 5.169 4.320 -0.001 0.000 0.297 285 A C -1.774 175.834 177.584 0.041 0.000 1.056 285 A CA -0.572 51.494 52.037 0.049 0.000 0.688 285 A CB 2.006 21.037 19.000 0.051 0.000 1.282 285 A HN 0.423 nan 8.150 nan 0.000 0.400 286 V N 0.638 120.571 119.914 0.032 0.000 2.735 286 V HA 0.918 5.037 4.120 -0.001 0.000 0.310 286 V C -0.094 176.014 176.094 0.024 0.000 1.061 286 V CA 0.439 62.753 62.300 0.023 0.000 0.913 286 V CB 1.859 33.687 31.823 0.009 0.000 1.005 286 V HN 1.990 nan 8.190 nan 0.000 0.428 287 A N 3.278 126.112 122.820 0.023 0.000 2.594 287 A HA 0.916 5.235 4.320 -0.001 0.000 0.295 287 A C -0.397 177.194 177.584 0.012 0.000 1.071 287 A CA -0.046 52.004 52.037 0.022 0.000 0.685 287 A CB 1.862 20.882 19.000 0.034 0.000 1.285 287 A HN 1.269 nan 8.150 nan 0.000 0.405 288 G N -0.515 108.290 108.800 0.007 0.000 2.417 288 G HA2 0.796 4.755 3.960 -0.001 0.000 0.334 288 G HA3 0.796 4.755 3.960 -0.001 0.000 0.334 288 G C -0.383 174.515 174.900 -0.003 0.000 1.150 288 G CA -0.009 45.088 45.100 -0.005 0.000 0.923 288 G HN 2.065 nan 8.290 nan 0.000 0.485 289 V N -1.977 117.929 119.914 -0.014 0.000 3.181 289 V HA 0.815 4.935 4.120 -0.001 0.000 0.308 289 V C -2.686 173.392 176.094 -0.026 0.000 1.214 289 V CA -2.541 59.755 62.300 -0.008 0.000 1.053 289 V CB 2.024 33.847 31.823 -0.000 0.000 1.069 289 V HN 0.665 nan 8.190 nan 0.000 0.441 290 P HA 0.240 nan 4.420 nan 0.000 0.264 290 P C -2.386 174.894 177.300 -0.033 0.000 1.193 290 P CA -0.870 62.220 63.100 -0.017 0.000 0.763 290 P CB 0.505 32.227 31.700 0.037 0.000 0.810 291 P HA -0.214 nan 4.420 nan 0.000 0.216 291 P C 1.471 178.784 177.300 0.021 0.000 1.157 291 P CA 1.946 65.023 63.100 -0.039 0.000 0.880 291 P CB -0.240 31.415 31.700 -0.076 0.000 0.791 292 R N 0.598 121.122 120.500 0.039 0.000 2.249 292 R HA -0.062 4.277 4.340 -0.001 0.000 0.230 292 R C 1.205 177.506 176.300 0.003 0.000 1.121 292 R CA 1.576 57.696 56.100 0.033 0.000 0.997 292 R CB -1.321 29.006 30.300 0.044 0.000 0.867 292 R HN 0.315 nan 8.270 nan 0.000 0.465 293 I N -2.956 117.614 120.570 0.001 0.000 2.913 293 I HA 0.319 4.489 4.170 -0.001 0.000 0.334 293 I C 0.605 176.711 176.117 -0.018 0.000 1.449 293 I CA -0.930 60.364 61.300 -0.010 0.000 0.867 293 I CB 0.912 38.925 38.000 0.021 0.000 1.918 293 I HN -0.045 nan 8.210 nan 0.000 0.556 294 M N 0.295 119.882 119.600 -0.023 0.000 2.337 294 M HA 0.123 4.603 4.480 -0.001 0.000 0.261 294 M C 1.877 178.159 176.300 -0.029 0.000 1.067 294 M CA 2.113 57.400 55.300 -0.021 0.000 1.074 294 M CB -1.585 31.008 32.600 -0.012 0.000 1.395 294 M HN 0.296 nan 8.290 nan 0.000 0.431 295 G N 1.203 109.974 108.800 -0.048 0.000 2.503 295 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.221 295 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.221 295 G C 1.514 176.352 174.900 -0.102 0.000 1.131 295 G CA 1.054 46.113 45.100 -0.068 0.000 0.756 295 G HN 0.523 nan 8.290 nan 0.000 0.572 296 I N 2.114 122.629 120.570 -0.093 0.000 3.291 296 I HA 0.001 4.170 4.170 -0.001 0.000 0.279 296 I C 2.828 178.902 176.117 -0.071 0.000 1.294 296 I CA 0.670 61.903 61.300 -0.113 0.000 1.428 296 I CB -1.077 36.892 38.000 -0.051 0.000 1.070 296 I HN 0.210 nan 8.210 nan 0.000 0.478 297 G N 2.619 111.397 108.800 -0.037 0.000 2.663 297 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.222 297 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.222 297 G C -0.463 174.449 174.900 0.019 0.000 1.146 297 G CA 0.867 45.964 45.100 -0.006 0.000 0.764 297 G HN 0.291 nan 8.290 nan 0.000 0.608 298 P HA -0.072 nan 4.420 nan 0.000 0.217 298 P C 2.104 179.522 177.300 0.196 0.000 1.148 298 P CA 1.013 64.174 63.100 0.102 0.000 0.828 298 P CB -0.081 31.648 31.700 0.050 0.000 0.783 299 V N 1.528 121.492 119.914 0.082 0.000 2.220 299 V HA -0.171 3.948 4.120 -0.001 0.000 0.246 299 V C -0.234 175.976 176.094 0.193 0.000 1.049 299 V CA 3.074 65.478 62.300 0.173 0.000 1.003 299 V CB -2.422 29.414 31.823 0.022 0.000 0.634 299 V HN 0.244 nan 8.190 nan 0.000 0.444 300 P HA -0.087 nan 4.420 nan 0.000 0.221 300 P C 1.417 178.777 177.300 0.100 0.000 1.150 300 P CA 1.949 65.106 63.100 0.095 0.000 0.800 300 P CB 0.033 31.770 31.700 0.061 0.000 0.787 301 A N 0.056 122.942 122.820 0.110 0.000 1.897 301 A HA -0.067 4.253 4.320 -0.001 0.000 0.215 301 A C 2.336 179.995 177.584 0.124 0.000 1.181 301 A CA 1.935 54.033 52.037 0.101 0.000 0.620 301 A CB -1.740 17.315 19.000 0.092 0.000 0.821 301 A HN 0.146 nan 8.150 nan 0.000 0.443 302 T N -0.669 114.002 114.554 0.195 0.000 2.821 302 T HA -0.121 4.228 4.350 -0.001 0.000 0.267 302 T C 2.064 176.844 174.700 0.134 0.000 1.046 302 T CA 1.474 63.692 62.100 0.196 0.000 1.139 302 T CB -0.211 68.875 68.868 0.363 0.000 0.871 302 T HN 0.574 nan 8.240 nan 0.000 0.454 303 R N 1.168 121.757 120.500 0.149 0.000 2.073 303 R HA -0.052 4.288 4.340 -0.001 0.000 0.234 303 R C 2.301 178.637 176.300 0.060 0.000 1.134 303 R CA 1.405 57.564 56.100 0.099 0.000 0.952 303 R CB -0.057 30.304 30.300 0.102 0.000 0.850 303 R HN 0.260 nan 8.270 nan 0.000 0.433 304 K N -0.118 120.318 120.400 0.061 0.000 2.057 304 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 304 K C 2.113 178.732 176.600 0.032 0.000 1.049 304 K CA 1.343 57.655 56.287 0.041 0.000 0.931 304 K CB -0.128 32.398 32.500 0.044 0.000 0.714 304 K HN 0.260 nan 8.250 nan 0.000 0.440 305 A N 1.591 124.435 122.820 0.040 0.000 1.873 305 A HA -0.126 4.193 4.320 -0.001 0.000 0.215 305 A C 2.158 179.740 177.584 -0.003 0.000 1.186 305 A CA 1.149 53.204 52.037 0.029 0.000 0.616 305 A CB -0.673 18.351 19.000 0.041 0.000 0.823 305 A HN 0.147 nan 8.150 nan 0.000 0.442 306 L N -0.590 120.624 121.223 -0.015 0.000 2.042 306 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 306 L C 2.796 179.630 176.870 -0.058 0.000 1.076 306 L CA 1.888 56.692 54.840 -0.060 0.000 0.749 306 L CB -0.516 41.514 42.059 -0.049 0.000 0.893 306 L HN 0.581 nan 8.230 nan 0.000 0.432 307 E N 0.683 120.867 120.200 -0.027 0.000 2.077 307 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 307 E C 2.263 178.843 176.600 -0.034 0.000 0.989 307 E CA 1.267 57.650 56.400 -0.027 0.000 0.800 307 E CB 0.078 29.773 29.700 -0.007 0.000 0.746 307 E HN 0.427 nan 8.360 nan 0.000 0.452 308 R N -0.443 120.043 120.500 -0.024 0.000 2.189 308 R HA -0.002 4.337 4.340 -0.001 0.000 0.218 308 R C 1.938 178.211 176.300 -0.045 0.000 1.074 308 R CA 0.890 56.973 56.100 -0.027 0.000 0.991 308 R CB -0.006 30.291 30.300 -0.005 0.000 0.883 308 R HN 0.074 nan 8.270 nan 0.000 0.457 309 A N 0.068 122.855 122.820 -0.056 0.000 2.308 309 A HA 0.252 4.572 4.320 -0.001 0.000 0.217 309 A C 1.099 178.611 177.584 -0.119 0.000 1.216 309 A CA 0.427 52.417 52.037 -0.079 0.000 0.864 309 A CB 0.092 19.038 19.000 -0.090 0.000 0.902 309 A HN 0.342 nan 8.150 nan 0.000 0.499 310 G N -0.223 108.517 108.800 -0.101 0.000 2.338 310 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.296 310 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.296 310 G C -0.101 174.704 174.900 -0.158 0.000 1.040 310 G CA 0.919 45.957 45.100 -0.104 0.000 1.004 310 G HN 0.521 nan 8.290 nan 0.000 0.509 311 L N -1.197 119.913 121.223 -0.189 0.000 2.277 311 L HA 0.804 5.143 4.340 -0.001 0.000 0.254 311 L C 0.318 177.087 176.870 -0.168 0.000 1.044 311 L CA -1.125 53.560 54.840 -0.259 0.000 0.842 311 L CB 2.136 43.924 42.059 -0.451 0.000 1.422 311 L HN 0.127 nan 8.230 nan 0.000 0.422 312 S N -0.732 114.873 115.700 -0.159 0.000 2.568 312 S HA 0.357 4.826 4.470 -0.001 0.000 0.302 312 S C 0.358 174.908 174.600 -0.083 0.000 1.082 312 S CA -0.550 57.605 58.200 -0.074 0.000 1.009 312 S CB 1.590 64.766 63.200 -0.039 0.000 1.069 312 S HN 0.514 nan 8.310 nan 0.000 0.500 313 F N 2.927 122.780 119.950 -0.161 0.000 2.147 313 F HA -0.209 4.317 4.527 -0.001 0.000 0.301 313 F C 2.552 178.258 175.800 -0.157 0.000 1.084 313 F CA 2.207 60.080 58.000 -0.212 0.000 1.268 313 F CB -0.300 38.547 39.000 -0.255 0.000 1.009 313 F HN 0.665 nan 8.300 nan 0.000 0.486 314 S N -1.280 114.443 115.700 0.038 0.000 2.547 314 S HA -0.140 4.329 4.470 -0.001 0.000 0.235 314 S C 1.431 175.996 174.600 -0.059 0.000 0.980 314 S CA 1.160 59.363 58.200 0.005 0.000 0.941 314 S CB -0.502 62.723 63.200 0.043 0.000 0.763 314 S HN 0.417 nan 8.310 nan 0.000 0.532 315 D N 1.082 121.414 120.400 -0.113 0.000 2.348 315 D HA 0.221 4.861 4.640 -0.001 0.000 0.211 315 D C 0.434 176.717 176.300 -0.027 0.000 0.998 315 D CA 0.100 54.059 54.000 -0.069 0.000 0.873 315 D CB -0.014 40.673 40.800 -0.188 0.000 0.925 315 D HN 0.436 nan 8.370 nan 0.000 0.524 316 L N 0.488 121.594 121.223 -0.195 0.000 2.416 316 L HA 0.222 4.562 4.340 -0.001 0.000 0.272 316 L C 1.649 178.442 176.870 -0.127 0.000 1.161 316 L CA -0.044 54.672 54.840 -0.207 0.000 0.845 316 L CB 1.133 42.872 42.059 -0.534 0.000 1.119 316 L HN -0.041 nan 8.230 nan 0.000 0.464 317 G N 3.660 112.424 108.800 -0.059 0.000 3.192 317 G HA2 0.357 4.317 3.960 -0.001 0.000 0.239 317 G HA3 0.357 4.317 3.960 -0.001 0.000 0.239 317 G C -0.303 174.559 174.900 -0.064 0.000 1.084 317 G CA 0.136 45.203 45.100 -0.055 0.000 0.784 317 G HN 0.301 nan 8.290 nan 0.000 0.540 318 L N 0.730 121.905 121.223 -0.080 0.000 2.611 318 L HA 0.558 4.897 4.340 -0.001 0.000 0.260 318 L C -1.515 175.311 176.870 -0.073 0.000 0.924 318 L CA -0.772 54.032 54.840 -0.060 0.000 0.901 318 L CB 2.210 44.241 42.059 -0.046 0.000 1.369 318 L HN 0.018 nan 8.230 nan 0.000 0.415 319 I N 3.179 123.726 120.570 -0.038 0.000 2.478 319 I HA 0.422 4.591 4.170 -0.001 0.000 0.287 319 I C -0.504 175.653 176.117 0.067 0.000 1.042 319 I CA -0.679 60.613 61.300 -0.013 0.000 1.067 319 I CB 2.066 40.054 38.000 -0.021 0.000 1.233 319 I HN 0.382 nan 8.210 nan 0.000 0.431 320 E N 5.910 126.153 120.200 0.072 0.000 2.028 320 E HA 0.297 4.646 4.350 -0.001 0.000 0.266 320 E C -1.186 175.495 176.600 0.135 0.000 0.962 320 E CA -0.737 55.717 56.400 0.090 0.000 0.784 320 E CB 1.820 31.556 29.700 0.060 0.000 1.114 320 E HN 0.346 nan 8.360 nan 0.000 0.414 321 L N 4.739 126.068 121.223 0.177 0.000 2.283 321 L HA 0.300 4.640 4.340 -0.001 0.000 0.281 321 L C -0.182 176.748 176.870 0.101 0.000 1.033 321 L CA -0.627 54.330 54.840 0.194 0.000 0.848 321 L CB 0.515 42.742 42.059 0.280 0.000 1.226 321 L HN 0.178 nan 8.230 nan 0.000 0.429 322 N N 3.099 121.820 118.700 0.035 0.000 2.294 322 N HA -0.087 4.652 4.740 -0.001 0.000 0.263 322 N C -0.510 174.957 175.510 -0.072 0.000 1.281 322 N CA 0.643 53.660 53.050 -0.055 0.000 0.846 322 N CB 0.464 38.871 38.487 -0.132 0.000 1.061 322 N HN 0.581 nan 8.380 nan 0.000 0.478 323 E N 2.752 122.907 120.200 -0.074 0.000 1.924 323 E HA 0.237 4.587 4.350 -0.001 0.000 0.261 323 E C 0.262 176.753 176.600 -0.182 0.000 1.088 323 E CA -0.453 55.919 56.400 -0.047 0.000 0.909 323 E CB 0.486 30.246 29.700 0.101 0.000 1.112 323 E HN 0.649 nan 8.360 nan 0.000 0.425 324 A N 3.405 126.103 122.820 -0.203 0.000 1.898 324 A HA 0.083 4.402 4.320 -0.001 0.000 0.214 324 A C 0.251 177.435 177.584 -0.666 0.000 1.183 324 A CA 0.907 52.752 52.037 -0.320 0.000 0.622 324 A CB 0.166 19.135 19.000 -0.051 0.000 0.824 324 A HN 0.462 nan 8.150 nan 0.000 0.444 325 F N -3.889 115.996 119.950 -0.109 0.000 2.615 325 F HA 0.535 5.061 4.527 -0.001 0.000 0.312 325 F C 0.983 176.646 175.800 -0.229 0.000 1.119 325 F CA -0.495 57.432 58.000 -0.122 0.000 0.979 325 F CB 1.368 40.283 39.000 -0.142 0.000 1.266 325 F HN 0.064 nan 8.300 nan 0.000 0.444 326 A N 2.120 124.913 122.820 -0.046 0.000 1.892 326 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 326 A C 2.282 179.644 177.584 -0.370 0.000 1.188 326 A CA 2.566 54.395 52.037 -0.347 0.000 0.631 326 A CB -1.118 17.825 19.000 -0.095 0.000 0.822 326 A HN 0.996 nan 8.150 nan 0.000 0.447 327 A N 0.121 122.854 122.820 -0.145 0.000 1.892 327 A HA -0.280 4.040 4.320 -0.001 0.000 0.218 327 A C 2.195 179.646 177.584 -0.222 0.000 1.188 327 A CA 2.492 54.434 52.037 -0.157 0.000 0.631 327 A CB -0.805 18.133 19.000 -0.104 0.000 0.822 327 A HN 0.816 nan 8.150 nan 0.000 0.447 328 Q N -0.243 119.455 119.800 -0.169 0.000 2.050 328 Q HA 0.081 4.420 4.340 -0.001 0.000 0.202 328 Q C 1.991 177.814 176.000 -0.296 0.000 0.980 328 Q CA 2.211 57.896 55.803 -0.196 0.000 0.840 328 Q CB -0.839 27.862 28.738 -0.062 0.000 0.898 328 Q HN 0.471 nan 8.270 nan 0.000 0.424 329 A N 1.328 123.948 122.820 -0.334 0.000 1.883 329 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 329 A C 2.267 179.593 177.584 -0.430 0.000 1.186 329 A CA 1.641 53.443 52.037 -0.391 0.000 0.624 329 A CB -0.981 17.711 19.000 -0.513 0.000 0.822 329 A HN 0.447 nan 8.150 nan 0.000 0.444 330 L N -0.938 119.987 121.223 -0.497 0.000 2.131 330 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 330 L C 3.058 179.705 176.870 -0.371 0.000 1.092 330 L CA 0.943 55.577 54.840 -0.343 0.000 0.759 330 L CB -0.508 41.383 42.059 -0.280 0.000 0.903 330 L HN 0.486 nan 8.230 nan 0.000 0.435 331 A N -0.481 122.039 122.820 -0.499 0.000 1.898 331 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 331 A C 2.324 179.425 177.584 -0.804 0.000 1.181 331 A CA 1.482 53.000 52.037 -0.864 0.000 0.620 331 A CB -0.694 17.725 19.000 -0.968 0.000 0.819 331 A HN 0.172 nan 8.150 nan 0.000 0.442 332 V N 0.357 119.887 119.914 -0.640 0.000 2.295 332 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 332 V C 2.566 178.160 176.094 -0.834 0.000 1.049 332 V CA 1.951 63.792 62.300 -0.765 0.000 1.024 332 V CB -0.746 30.601 31.823 -0.793 0.000 0.648 332 V HN 0.577 nan 8.190 nan 0.000 0.447 333 L N -0.645 120.264 121.223 -0.523 0.000 2.079 333 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 333 L C 2.722 179.496 176.870 -0.159 0.000 1.081 333 L CA 1.621 56.323 54.840 -0.230 0.000 0.752 333 L CB -0.603 41.434 42.059 -0.037 0.000 0.896 333 L HN 0.266 nan 8.230 nan 0.000 0.433 334 R N 0.410 120.778 120.500 -0.220 0.000 2.080 334 R HA -0.173 4.167 4.340 -0.001 0.000 0.236 334 R C 2.278 178.546 176.300 -0.053 0.000 1.137 334 R CA 1.431 57.472 56.100 -0.099 0.000 0.943 334 R CB -0.248 29.999 30.300 -0.088 0.000 0.846 334 R HN 0.237 nan 8.270 nan 0.000 0.431 335 E N -0.788 119.330 120.200 -0.136 0.000 2.118 335 E HA -0.212 4.138 4.350 -0.001 0.000 0.195 335 E C 1.649 178.270 176.600 0.034 0.000 0.992 335 E CA 1.018 57.388 56.400 -0.051 0.000 0.804 335 E CB -0.255 29.369 29.700 -0.127 0.000 0.741 335 E HN 0.481 nan 8.360 nan 0.000 0.458 336 W N 0.582 121.760 121.300 -0.204 0.000 3.047 336 W HA 0.134 4.793 4.660 -0.001 0.000 0.250 336 W C 0.547 176.897 176.519 -0.281 0.000 1.314 336 W CA 0.152 57.260 57.345 -0.394 0.000 1.540 336 W CB -0.557 28.546 29.460 -0.596 0.000 1.127 336 W HN -0.127 nan 8.180 nan 0.000 0.679 337 S N 0.422 116.160 115.700 0.064 0.000 3.749 337 S HA -0.203 4.266 4.470 -0.001 0.000 0.348 337 S C -0.322 174.322 174.600 0.074 0.000 1.045 337 S CA 0.274 58.503 58.200 0.049 0.000 1.051 337 S CB -2.001 61.217 63.200 0.030 0.000 0.898 337 S HN 0.030 nan 8.310 nan 0.000 0.472 338 L N 1.082 122.375 121.223 0.116 0.000 2.334 338 L HA 0.718 5.057 4.340 -0.001 0.000 0.273 338 L C 0.403 177.355 176.870 0.137 0.000 1.013 338 L CA 0.049 54.984 54.840 0.160 0.000 0.816 338 L CB 1.931 44.160 42.059 0.282 0.000 1.278 338 L HN 0.269 nan 8.230 nan 0.000 0.431 339 S N 2.697 118.474 115.700 0.127 0.000 2.508 339 S HA 0.322 4.791 4.470 -0.001 0.000 0.284 339 S C 1.196 175.872 174.600 0.126 0.000 1.192 339 S CA -0.701 57.565 58.200 0.109 0.000 1.070 339 S CB 0.742 63.991 63.200 0.082 0.000 1.004 339 S HN 0.650 nan 8.310 nan 0.000 0.493 340 M N 2.173 121.856 119.600 0.138 0.000 2.623 340 M HA 0.064 4.543 4.480 -0.001 0.000 0.258 340 M C 0.479 176.794 176.300 0.025 0.000 1.067 340 M CA 1.234 56.611 55.300 0.127 0.000 1.068 340 M CB -0.330 32.388 32.600 0.198 0.000 1.409 340 M HN 0.450 nan 8.290 nan 0.000 0.504 341 E N 0.827 121.052 120.200 0.041 0.000 2.479 341 E HA 0.087 4.436 4.350 -0.001 0.000 0.193 341 E C -0.156 176.459 176.600 0.026 0.000 1.049 341 E CA 0.145 56.555 56.400 0.017 0.000 0.870 341 E CB -0.323 29.391 29.700 0.024 0.000 0.944 341 E HN 0.525 nan 8.360 nan 0.000 0.492 342 D N 1.682 122.115 120.400 0.055 0.000 2.520 342 D HA -0.084 4.555 4.640 -0.001 0.000 0.243 342 D C 0.808 177.130 176.300 0.037 0.000 1.160 342 D CA 0.381 54.419 54.000 0.065 0.000 0.877 342 D CB 0.744 41.614 40.800 0.116 0.000 1.150 342 D HN 0.109 nan 8.370 nan 0.000 0.494 343 Q N 2.906 122.719 119.800 0.022 0.000 2.364 343 Q HA -0.137 4.202 4.340 -0.001 0.000 0.209 343 Q C 1.556 177.555 176.000 -0.001 0.000 0.977 343 Q CA 0.832 56.637 55.803 0.003 0.000 0.885 343 Q CB 0.276 29.013 28.738 -0.003 0.000 0.941 343 Q HN 0.415 nan 8.270 nan 0.000 0.464 344 R N -0.284 120.224 120.500 0.014 0.000 2.210 344 R HA 0.060 4.400 4.340 -0.001 0.000 0.203 344 R C 0.200 176.512 176.300 0.021 0.000 1.010 344 R CA -0.074 56.028 56.100 0.003 0.000 1.008 344 R CB 0.132 30.428 30.300 -0.007 0.000 0.923 344 R HN 0.057 nan 8.270 nan 0.000 0.469 345 L N 2.448 123.702 121.223 0.051 0.000 2.367 345 L HA 0.098 4.438 4.340 -0.001 0.000 0.275 345 L C -0.602 176.286 176.870 0.031 0.000 1.129 345 L CA -0.018 54.868 54.840 0.078 0.000 0.839 345 L CB 0.435 42.570 42.059 0.126 0.000 1.133 345 L HN 0.167 nan 8.230 nan 0.000 0.453 346 N N 5.052 123.779 118.700 0.045 0.000 2.770 346 N HA -0.209 4.530 4.740 -0.001 0.000 0.283 346 N C -1.936 173.565 175.510 -0.016 0.000 1.009 346 N CA 0.878 53.940 53.050 0.021 0.000 0.828 346 N CB -0.575 37.924 38.487 0.021 0.000 0.939 346 N HN 0.563 nan 8.380 nan 0.000 0.580 347 P HA -0.154 nan 4.420 nan 0.000 0.218 347 P C 0.088 177.340 177.300 -0.079 0.000 1.148 347 P CA 1.370 64.438 63.100 -0.053 0.000 0.822 347 P CB 0.342 32.006 31.700 -0.060 0.000 0.784 348 N N -0.502 118.152 118.700 -0.076 0.000 2.238 348 N HA 0.287 5.027 4.740 -0.001 0.000 0.222 348 N C 0.872 176.415 175.510 0.056 0.000 1.133 348 N CA 0.699 53.680 53.050 -0.116 0.000 0.854 348 N CB 0.783 39.057 38.487 -0.354 0.000 1.041 348 N HN 0.209 nan 8.380 nan 0.000 0.510 349 G N -1.152 107.667 108.800 0.032 0.000 2.612 349 G HA2 0.211 4.170 3.960 -0.001 0.000 0.686 349 G HA3 0.211 4.170 3.960 -0.001 0.000 0.686 349 G C -0.360 174.563 174.900 0.038 0.000 1.274 349 G CA -0.615 44.507 45.100 0.036 0.000 0.849 349 G HN 0.411 nan 8.290 nan 0.000 0.595 350 G N -1.586 107.212 108.800 -0.002 0.000 3.042 350 G HA2 0.830 4.789 3.960 -0.001 0.000 0.278 350 G HA3 0.830 4.789 3.960 -0.001 0.000 0.278 350 G C 1.203 176.091 174.900 -0.021 0.000 1.371 350 G CA 0.932 46.037 45.100 0.008 0.000 1.009 350 G HN 2.035 nan 8.290 nan 0.000 0.523 351 A N -0.663 122.135 122.820 -0.036 0.000 2.032 351 A HA -0.051 4.268 4.320 -0.001 0.000 0.221 351 A C 2.261 179.811 177.584 -0.057 0.000 1.165 351 A CA 1.476 53.475 52.037 -0.063 0.000 0.645 351 A CB -0.579 18.328 19.000 -0.155 0.000 0.807 351 A HN 0.547 nan 8.150 nan 0.000 0.453 352 I N -0.868 119.672 120.570 -0.050 0.000 2.264 352 I HA -0.299 3.870 4.170 -0.001 0.000 0.248 352 I C 2.755 178.782 176.117 -0.151 0.000 1.111 352 I CA 1.364 62.633 61.300 -0.051 0.000 1.382 352 I CB -0.223 37.791 38.000 0.024 0.000 1.060 352 I HN 0.406 nan 8.210 nan 0.000 0.418 353 A N -0.031 122.612 122.820 -0.295 0.000 2.014 353 A HA 0.170 4.489 4.320 -0.001 0.000 0.210 353 A C 2.138 179.645 177.584 -0.127 0.000 1.188 353 A CA 0.238 51.974 52.037 -0.502 0.000 0.731 353 A CB -0.186 18.366 19.000 -0.745 0.000 0.858 353 A HN 0.294 nan 8.150 nan 0.000 0.464 354 L N -1.139 120.047 121.223 -0.061 0.000 2.202 354 L HA 0.367 4.706 4.340 -0.001 0.000 0.205 354 L C 1.204 178.074 176.870 0.000 0.000 1.083 354 L CA 0.742 55.578 54.840 -0.007 0.000 0.790 354 L CB -0.416 41.633 42.059 -0.017 0.000 0.942 354 L HN 0.536 nan 8.230 nan 0.000 0.452 355 G N -1.026 107.777 108.800 0.004 0.000 2.402 355 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.666 355 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.666 355 G C -1.522 173.429 174.900 0.085 0.000 1.402 355 G CA -0.843 44.279 45.100 0.037 0.000 0.920 355 G HN 0.186 nan 8.290 nan 0.000 0.651 356 H N 2.045 121.093 119.070 -0.037 0.000 2.348 356 H HA 0.504 5.060 4.556 -0.001 0.000 0.232 356 H C -2.128 173.183 175.328 -0.029 0.000 1.419 356 H CA -2.311 53.712 56.048 -0.043 0.000 1.416 356 H CB 1.231 30.947 29.762 -0.076 0.000 1.510 356 H HN 0.357 nan 8.280 nan 0.000 0.507 357 P HA -0.008 nan 4.420 nan 0.000 0.235 357 P C 1.135 178.394 177.300 -0.070 0.000 1.765 357 P CA 0.067 63.152 63.100 -0.025 0.000 1.034 357 P CB -0.080 31.624 31.700 0.007 0.000 1.984 358 L N 1.221 122.275 121.223 -0.281 0.000 3.155 358 L HA -0.392 3.948 4.340 -0.001 0.000 0.233 358 L C 2.566 179.404 176.870 -0.052 0.000 3.369 358 L CA 2.235 56.910 54.840 -0.275 0.000 0.982 358 L CB -2.254 39.658 42.059 -0.245 0.000 2.572 358 L HN 0.273 nan 8.230 nan 0.000 0.437 359 G N -1.422 107.348 108.800 -0.051 0.000 2.596 359 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.223 359 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.223 359 G C 1.354 176.259 174.900 0.008 0.000 1.120 359 G CA 1.510 46.599 45.100 -0.018 0.000 0.752 359 G HN 0.772 nan 8.290 nan 0.000 0.596 360 A N -0.266 122.563 122.820 0.015 0.000 2.147 360 A HA 0.399 4.718 4.320 -0.001 0.000 0.211 360 A C 2.537 180.151 177.584 0.050 0.000 1.160 360 A CA 1.392 53.446 52.037 0.028 0.000 0.781 360 A CB -0.105 18.906 19.000 0.019 0.000 0.842 360 A HN 0.249 nan 8.150 nan 0.000 0.475 361 S N 0.410 116.165 115.700 0.092 0.000 2.365 361 S HA -0.171 4.298 4.470 -0.001 0.000 0.225 361 S C 2.103 176.739 174.600 0.061 0.000 1.039 361 S CA 1.543 59.810 58.200 0.112 0.000 1.033 361 S CB -0.715 62.632 63.200 0.245 0.000 0.887 361 S HN 0.766 nan 8.310 nan 0.000 0.447 362 G N 1.431 110.266 108.800 0.058 0.000 2.514 362 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.217 362 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.217 362 G C 1.587 176.506 174.900 0.032 0.000 1.198 362 G CA 1.160 46.282 45.100 0.037 0.000 0.780 362 G HN 0.629 nan 8.290 nan 0.000 0.565 363 A N 0.045 122.884 122.820 0.031 0.000 1.972 363 A HA 0.006 4.325 4.320 -0.001 0.000 0.219 363 A C 2.394 180.001 177.584 0.039 0.000 1.169 363 A CA 1.856 53.913 52.037 0.033 0.000 0.635 363 A CB -0.400 18.619 19.000 0.032 0.000 0.810 363 A HN 0.271 nan 8.150 nan 0.000 0.446 364 R N 0.889 121.411 120.500 0.037 0.000 2.070 364 R HA -0.153 4.187 4.340 -0.001 0.000 0.232 364 R C 2.077 178.400 176.300 0.038 0.000 1.138 364 R CA 2.186 58.305 56.100 0.032 0.000 0.936 364 R CB -0.887 29.428 30.300 0.025 0.000 0.839 364 R HN 0.747 nan 8.270 nan 0.000 0.429 365 I N -0.839 119.752 120.570 0.035 0.000 2.493 365 I HA -0.165 4.005 4.170 -0.001 0.000 0.254 365 I C 2.226 178.373 176.117 0.050 0.000 1.160 365 I CA 1.029 62.354 61.300 0.041 0.000 1.445 365 I CB -0.422 37.596 38.000 0.031 0.000 1.086 365 I HN 0.041 nan 8.210 nan 0.000 0.433 366 L N 1.439 122.690 121.223 0.046 0.000 2.093 366 L HA -0.100 4.240 4.340 -0.001 0.000 0.208 366 L C 2.429 179.336 176.870 0.061 0.000 1.085 366 L CA 2.155 57.021 54.840 0.044 0.000 0.755 366 L CB -0.966 41.113 42.059 0.033 0.000 0.904 366 L HN 0.230 nan 8.230 nan 0.000 0.435 367 T N -0.943 113.660 114.554 0.081 0.000 2.708 367 T HA -0.171 4.178 4.350 -0.001 0.000 0.266 367 T C 1.675 176.492 174.700 0.195 0.000 1.037 367 T CA 2.044 64.230 62.100 0.143 0.000 1.146 367 T CB -0.415 68.529 68.868 0.128 0.000 0.865 367 T HN 0.471 nan 8.240 nan 0.000 0.435 368 T N 2.372 117.006 114.554 0.133 0.000 2.788 368 T HA -0.024 4.325 4.350 -0.001 0.000 0.268 368 T C 1.858 176.619 174.700 0.102 0.000 1.044 368 T CA 0.747 62.931 62.100 0.139 0.000 1.139 368 T CB -0.408 68.548 68.868 0.148 0.000 0.867 368 T HN 0.126 nan 8.240 nan 0.000 0.454 369 L N 1.698 122.964 121.223 0.072 0.000 1.976 369 L HA -0.037 4.303 4.340 -0.001 0.000 0.209 369 L C 2.474 179.355 176.870 0.019 0.000 1.071 369 L CA 1.618 56.479 54.840 0.035 0.000 0.746 369 L CB -1.003 41.071 42.059 0.025 0.000 0.890 369 L HN 0.074 nan 8.230 nan 0.000 0.432 370 V N 0.208 120.129 119.914 0.012 0.000 2.252 370 V HA -0.388 3.732 4.120 -0.001 0.000 0.249 370 V C 2.634 178.681 176.094 -0.077 0.000 1.056 370 V CA 2.258 64.527 62.300 -0.052 0.000 1.022 370 V CB -1.194 30.576 31.823 -0.088 0.000 0.641 370 V HN 0.591 nan 8.190 nan 0.000 0.445 371 H N -0.576 118.476 119.070 -0.031 0.000 2.353 371 H HA -0.171 4.385 4.556 -0.001 0.000 0.300 371 H C 2.481 177.769 175.328 -0.067 0.000 1.090 371 H CA 2.088 58.110 56.048 -0.043 0.000 1.327 371 H CB 0.082 29.825 29.762 -0.033 0.000 1.383 371 H HN 0.457 nan 8.280 nan 0.000 0.508 372 E N 0.772 121.003 120.200 0.052 0.000 2.107 372 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 372 E C 2.427 179.002 176.600 -0.042 0.000 0.982 372 E CA 0.671 57.057 56.400 -0.024 0.000 0.809 372 E CB -0.149 29.523 29.700 -0.047 0.000 0.756 372 E HN 0.331 nan 8.360 nan 0.000 0.459 373 M N -0.142 119.432 119.600 -0.045 0.000 2.082 373 M HA -0.212 4.268 4.480 -0.001 0.000 0.258 373 M C 2.505 178.755 176.300 -0.083 0.000 1.069 373 M CA 1.976 57.234 55.300 -0.069 0.000 1.102 373 M CB -0.296 32.257 32.600 -0.077 0.000 1.336 373 M HN 0.069 nan 8.290 nan 0.000 0.404 374 R N 1.099 121.548 120.500 -0.085 0.000 2.073 374 R HA -0.182 4.158 4.340 -0.001 0.000 0.234 374 R C 2.258 178.516 176.300 -0.069 0.000 1.134 374 R CA 2.030 58.076 56.100 -0.090 0.000 0.952 374 R CB -0.225 30.015 30.300 -0.100 0.000 0.850 374 R HN 0.458 nan 8.270 nan 0.000 0.433 375 R N 0.649 121.118 120.500 -0.052 0.000 2.148 375 R HA -0.099 4.240 4.340 -0.001 0.000 0.227 375 R C 1.577 177.843 176.300 -0.057 0.000 1.103 375 R CA 1.557 57.627 56.100 -0.049 0.000 0.983 375 R CB -0.328 29.945 30.300 -0.046 0.000 0.874 375 R HN 0.326 nan 8.270 nan 0.000 0.451 376 R N 0.904 121.366 120.500 -0.062 0.000 2.468 376 R HA 0.272 4.611 4.340 -0.001 0.000 0.280 376 R C -0.265 175.994 176.300 -0.069 0.000 0.963 376 R CA -0.492 55.571 56.100 -0.062 0.000 1.083 376 R CB 0.072 30.336 30.300 -0.061 0.000 1.200 376 R HN -0.017 nan 8.270 nan 0.000 0.541 377 K N 0.803 121.156 120.400 -0.078 0.000 3.156 377 K HA -0.141 4.178 4.320 -0.001 0.000 0.266 377 K C -0.573 175.962 176.600 -0.109 0.000 0.966 377 K CA 0.561 56.792 56.287 -0.094 0.000 0.719 377 K CB -1.339 31.110 32.500 -0.083 0.000 1.333 377 K HN 0.107 nan 8.250 nan 0.000 0.468 378 V N 1.227 121.074 119.914 -0.111 0.000 2.649 378 V HA -0.023 4.096 4.120 -0.001 0.000 0.292 378 V C 1.729 177.710 176.094 -0.189 0.000 1.055 378 V CA 0.169 62.396 62.300 -0.122 0.000 1.023 378 V CB 1.610 33.378 31.823 -0.092 0.000 0.992 378 V HN 0.440 nan 8.190 nan 0.000 0.480 379 Q N 3.585 123.226 119.800 -0.265 0.000 2.123 379 Q HA 0.123 4.462 4.340 -0.001 0.000 0.196 379 Q C -0.239 175.365 176.000 -0.659 0.000 0.958 379 Q CA 1.101 56.584 55.803 -0.533 0.000 0.841 379 Q CB 0.285 28.571 28.738 -0.752 0.000 0.915 379 Q HN 0.672 nan 8.270 nan 0.000 0.455 380 F N -0.310 119.586 119.950 -0.090 0.000 2.493 380 F HA 0.637 5.163 4.527 -0.001 0.000 0.329 380 F C 0.259 175.987 175.800 -0.120 0.000 1.126 380 F CA -0.906 57.034 58.000 -0.100 0.000 0.937 380 F CB 2.135 41.070 39.000 -0.110 0.000 1.146 380 F HN -0.006 nan 8.300 nan 0.000 0.442 381 G N 2.332 111.178 108.800 0.077 0.000 2.481 381 G HA2 0.681 4.640 3.960 -0.001 0.000 0.315 381 G HA3 0.681 4.640 3.960 -0.001 0.000 0.315 381 G C -2.365 172.522 174.900 -0.022 0.000 1.231 381 G CA -0.768 44.328 45.100 -0.007 0.000 0.968 381 G HN 0.513 nan 8.290 nan 0.000 0.482 382 L N 1.141 122.326 121.223 -0.062 0.000 2.385 382 L HA 0.865 5.205 4.340 -0.001 0.000 0.273 382 L C -0.202 176.670 176.870 0.004 0.000 0.990 382 L CA -0.992 53.816 54.840 -0.054 0.000 0.821 382 L CB 1.737 43.703 42.059 -0.154 0.000 1.279 382 L HN 0.789 nan 8.230 nan 0.000 0.412 383 A N 3.266 126.106 122.820 0.033 0.000 2.311 383 A HA 0.780 5.099 4.320 -0.001 0.000 0.306 383 A C -0.483 177.149 177.584 0.081 0.000 1.189 383 A CA -0.303 51.769 52.037 0.057 0.000 0.791 383 A CB 1.112 20.137 19.000 0.042 0.000 1.172 383 A HN 0.742 nan 8.150 nan 0.000 0.481 384 T N 2.240 116.865 114.554 0.118 0.000 2.900 384 T HA 0.772 5.122 4.350 -0.001 0.000 0.303 384 T C -0.834 173.929 174.700 0.104 0.000 1.142 384 T CA -0.379 61.801 62.100 0.134 0.000 1.007 384 T CB 0.805 69.809 68.868 0.226 0.000 1.156 384 T HN 0.655 nan 8.240 nan 0.000 0.490 385 M N 1.982 121.625 119.600 0.071 0.000 2.622 385 M HA 0.530 5.009 4.480 -0.001 0.000 0.276 385 M C -0.380 175.934 176.300 0.023 0.000 1.265 385 M CA -0.979 54.339 55.300 0.031 0.000 0.850 385 M CB 2.091 34.700 32.600 0.014 0.000 1.720 385 M HN 0.828 nan 8.290 nan 0.000 0.465 386 C N 0.357 119.659 119.300 0.004 0.000 2.398 386 C HA 0.882 5.342 4.460 -0.001 0.000 0.364 386 C C -0.316 174.689 174.990 0.025 0.000 1.219 386 C CA -0.758 58.264 59.018 0.006 0.000 2.312 386 C CB -0.242 27.496 27.740 -0.003 0.000 2.428 386 C HN 0.784 nan 8.230 nan 0.000 0.564 387 I N 2.028 122.607 120.570 0.015 0.000 2.545 387 I HA 0.490 4.659 4.170 -0.001 0.000 0.292 387 I C 1.025 177.137 176.117 -0.008 0.000 1.040 387 I CA -0.347 60.959 61.300 0.010 0.000 1.068 387 I CB 1.614 39.612 38.000 -0.003 0.000 1.251 387 I HN 1.053 nan 8.210 nan 0.000 0.424 388 G N 3.904 112.691 108.800 -0.022 0.000 2.287 388 G HA2 0.277 4.237 3.960 -0.001 0.000 0.235 388 G HA3 0.277 4.237 3.960 -0.001 0.000 0.235 388 G C 0.675 175.527 174.900 -0.081 0.000 1.258 388 G CA -0.058 45.006 45.100 -0.059 0.000 0.884 388 G HN 0.810 nan 8.290 nan 0.000 0.518 389 V N 0.982 120.864 119.914 -0.053 0.000 4.591 389 V HA -0.183 3.936 4.120 -0.001 0.000 0.261 389 V C 1.486 177.552 176.094 -0.047 0.000 0.425 389 V CA 1.491 63.779 62.300 -0.020 0.000 0.826 389 V CB -1.952 29.831 31.823 -0.066 0.000 0.812 389 V HN 2.893 nan 8.190 nan 0.000 1.340 390 G N -0.573 108.204 108.800 -0.038 0.000 2.545 390 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.279 390 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.279 390 G C -0.517 174.360 174.900 -0.038 0.000 1.131 390 G CA 0.523 45.596 45.100 -0.045 0.000 1.100 390 G HN 0.950 nan 8.290 nan 0.000 0.525 391 Q N -1.529 118.257 119.800 -0.024 0.000 2.626 391 Q HA 0.766 5.106 4.340 -0.001 0.000 0.300 391 Q C -0.075 175.924 176.000 -0.001 0.000 0.988 391 Q CA -0.499 55.295 55.803 -0.014 0.000 0.761 391 Q CB 2.431 31.157 28.738 -0.019 0.000 1.494 391 Q HN 1.203 nan 8.270 nan 0.000 0.439 392 G N 0.576 109.382 108.800 0.010 0.000 2.759 392 G HA2 0.636 4.595 3.960 -0.001 0.000 0.297 392 G HA3 0.636 4.595 3.960 -0.001 0.000 0.297 392 G C -2.027 172.893 174.900 0.033 0.000 1.434 392 G CA -0.334 44.781 45.100 0.025 0.000 0.980 392 G HN 0.513 nan 8.290 nan 0.000 0.531 393 I N 0.789 121.384 120.570 0.041 0.000 2.730 393 I HA 0.853 5.022 4.170 -0.001 0.000 0.298 393 I C -0.524 175.631 176.117 0.063 0.000 1.089 393 I CA -1.089 60.236 61.300 0.041 0.000 1.041 393 I CB 2.177 40.190 38.000 0.022 0.000 1.235 393 I HN 0.858 nan 8.210 nan 0.000 0.423 394 A N 6.165 129.024 122.820 0.065 0.000 2.520 394 A HA 0.790 5.109 4.320 -0.001 0.000 0.298 394 A C -1.908 175.710 177.584 0.057 0.000 1.051 394 A CA -0.474 51.610 52.037 0.077 0.000 0.690 394 A CB 1.908 20.973 19.000 0.108 0.000 1.281 394 A HN 0.422 nan 8.150 nan 0.000 0.402 395 V N 1.772 121.717 119.914 0.050 0.000 2.577 395 V HA 0.500 4.619 4.120 -0.001 0.000 0.303 395 V C -0.370 175.749 176.094 0.042 0.000 1.042 395 V CA -0.682 61.646 62.300 0.047 0.000 0.872 395 V CB 1.505 33.348 31.823 0.034 0.000 0.998 395 V HN 0.723 nan 8.190 nan 0.000 0.423 396 V N 5.096 125.040 119.914 0.050 0.000 2.481 396 V HA 0.610 4.730 4.120 -0.001 0.000 0.286 396 V C -0.070 176.074 176.094 0.083 0.000 1.042 396 V CA -0.438 61.886 62.300 0.041 0.000 0.928 396 V CB 1.788 33.617 31.823 0.009 0.000 0.986 396 V HN 0.620 nan 8.190 nan 0.000 0.462 397 V N 3.774 123.740 119.914 0.087 0.000 2.789 397 V HA 0.470 4.589 4.120 -0.001 0.000 0.311 397 V C -0.423 175.742 176.094 0.119 0.000 1.073 397 V CA -0.649 61.706 62.300 0.092 0.000 0.921 397 V CB 2.192 34.040 31.823 0.041 0.000 1.009 397 V HN 1.015 nan 8.190 nan 0.000 0.426 398 E N 2.810 123.063 120.200 0.088 0.000 2.145 398 E HA 0.627 4.976 4.350 -0.001 0.000 0.270 398 E C 0.180 176.697 176.600 -0.138 0.000 0.906 398 E CA -0.443 55.953 56.400 -0.007 0.000 0.761 398 E CB 1.582 31.321 29.700 0.064 0.000 1.116 398 E HN 0.840 nan 8.360 nan 0.000 0.408 399 G N 4.288 112.960 108.800 -0.214 0.000 2.594 399 G HA2 0.385 4.344 3.960 -0.001 0.000 0.243 399 G HA3 0.385 4.344 3.960 -0.001 0.000 0.243 399 G C -0.256 174.496 174.900 -0.247 0.000 1.229 399 G CA -0.101 44.871 45.100 -0.213 0.000 0.843 399 G HN 0.568 nan 8.290 nan 0.000 0.578 400 M N 0.000 119.449 119.600 -0.252 0.000 2.572 400 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 400 M CA 0.000 55.134 55.300 -0.276 0.000 0.988 400 M CB 0.000 32.346 32.600 -0.423 0.000 1.302 400 M HN 0.000 nan 8.290 nan 0.000 0.411