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 3fv9_1_F DATA FIRST_RESID 1 DATA SEQUENCE LKITRIDIHR TDLPVRGGVY RLSGGREYHS YDATIVSIET DTGLTGWGES DATA SEQUENCE TPFGSTYIAA HAGGTRAALE LLAPAILGMD PRQHDRIWDR MRDTLKGHRD DATA SEQUENCE ARAALDIACW DIAAQAAGLP LCDMTGGRVA GPVPVISSIG GDTPEAMRAK DATA SEQUENCE VARHRAQGFK GHSIKIGASE AEGGPALDAE RITACLADRQ PGEWYLADAN DATA SEQUENCE NGLTVEHALR MLSLLPPGLD IVLEAPCASW AETKSLRARC ALPLLLDELI DATA SEQUENCE QTETDLIAAI RDDLCDGVGL KVSKQGGITP MLRQRAIAAA AGMVMSVQDT DATA SEQUENCE VGSQISFAAI LHLAQSTPRH LLRCALDTRA MTTAELAEID APLRDGGASA DATA SEQUENCE PSDPGLGLRV NRDALGTPVK TFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.848 176.870 -0.036 0.000 1.165 1 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 1 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 2 K N 4.885 125.266 120.400 -0.032 0.000 2.422 2 K HA 0.657 4.977 4.320 -0.001 0.000 0.251 2 K C -0.928 175.653 176.600 -0.032 0.000 0.933 2 K CA -0.746 55.522 56.287 -0.032 0.000 0.798 2 K CB 2.455 34.939 32.500 -0.026 0.000 1.238 2 K HN 0.505 nan 8.250 nan 0.000 0.428 3 I N 2.640 123.190 120.570 -0.033 0.000 2.517 3 I HA -0.052 4.118 4.170 -0.001 0.000 0.285 3 I C 1.308 177.411 176.117 -0.024 0.000 1.106 3 I CA 0.465 61.746 61.300 -0.032 0.000 1.402 3 I CB 0.800 38.780 38.000 -0.033 0.000 1.399 3 I HN 0.847 nan 8.210 nan 0.000 0.535 4 T N 2.850 117.391 114.554 -0.022 0.000 2.978 4 T HA 0.216 4.566 4.350 -0.001 0.000 0.248 4 T C 0.680 175.378 174.700 -0.004 0.000 1.018 4 T CA -0.239 61.853 62.100 -0.013 0.000 1.026 4 T CB 0.411 69.271 68.868 -0.014 0.000 1.032 4 T HN 0.552 nan 8.240 nan 0.000 0.485 5 R N 0.118 120.612 120.500 -0.011 0.000 2.566 5 R HA 0.665 5.005 4.340 -0.001 0.000 0.271 5 R C -2.183 174.112 176.300 -0.009 0.000 1.071 5 R CA -0.764 55.335 56.100 -0.002 0.000 0.915 5 R CB 1.654 31.943 30.300 -0.017 0.000 1.228 5 R HN 0.273 nan 8.270 nan 0.000 0.449 6 I N 3.391 123.983 120.570 0.035 0.000 2.478 6 I HA 0.309 4.478 4.170 -0.001 0.000 0.287 6 I C -1.017 175.125 176.117 0.042 0.000 1.042 6 I CA -0.798 60.528 61.300 0.042 0.000 1.067 6 I CB 2.187 40.245 38.000 0.098 0.000 1.233 6 I HN 0.413 nan 8.210 nan 0.000 0.431 7 D N 7.127 127.501 120.400 -0.043 0.000 2.278 7 D HA 0.452 5.091 4.640 -0.001 0.000 0.245 7 D C -0.497 175.695 176.300 -0.181 0.000 1.052 7 D CA -0.293 53.616 54.000 -0.151 0.000 0.834 7 D CB 2.756 43.434 40.800 -0.204 0.000 1.194 7 D HN 0.145 nan 8.370 nan 0.000 0.481 8 I N 2.869 123.315 120.570 -0.206 0.000 2.339 8 I HA 0.221 4.390 4.170 -0.001 0.000 0.290 8 I C 0.409 176.398 176.117 -0.213 0.000 0.994 8 I CA -0.443 60.803 61.300 -0.089 0.000 1.191 8 I CB 0.775 38.794 38.000 0.032 0.000 1.343 8 I HN 0.217 nan 8.210 nan 0.000 0.458 9 H N 5.419 124.554 119.070 0.108 0.000 2.569 9 H HA 0.531 5.086 4.556 -0.001 0.000 0.357 9 H C -0.511 174.872 175.328 0.092 0.000 1.153 9 H CA -0.830 55.281 56.048 0.105 0.000 1.193 9 H CB 2.945 32.797 29.762 0.150 0.000 1.602 9 H HN 0.462 nan 8.280 nan 0.000 0.523 10 R N 1.304 121.918 120.500 0.190 0.000 2.534 10 R HA 0.396 4.736 4.340 -0.001 0.000 0.301 10 R C -1.271 175.099 176.300 0.117 0.000 0.961 10 R CA -0.402 55.776 56.100 0.130 0.000 0.871 10 R CB 1.782 32.135 30.300 0.088 0.000 1.170 10 R HN 0.698 nan 8.270 nan 0.000 0.446 11 T N 2.130 116.745 114.554 0.100 0.000 2.956 11 T HA 0.156 4.506 4.350 -0.001 0.000 0.312 11 T C -1.702 173.040 174.700 0.070 0.000 1.151 11 T CA -0.684 61.462 62.100 0.077 0.000 1.024 11 T CB 1.512 70.419 68.868 0.065 0.000 1.140 11 T HN 0.714 nan 8.240 nan 0.000 0.473 12 D N 2.908 123.341 120.400 0.056 0.000 2.225 12 D HA 0.496 5.136 4.640 -0.001 0.000 0.248 12 D C -0.412 175.921 176.300 0.054 0.000 1.096 12 D CA -0.377 53.655 54.000 0.052 0.000 0.863 12 D CB 0.596 41.416 40.800 0.034 0.000 1.156 12 D HN 0.395 nan 8.370 nan 0.000 0.450 13 L N 5.355 126.625 121.223 0.078 0.000 2.301 13 L HA 0.440 4.780 4.340 -0.001 0.000 0.278 13 L C -2.226 174.687 176.870 0.071 0.000 1.022 13 L CA -2.150 52.747 54.840 0.095 0.000 0.854 13 L CB 1.297 43.448 42.059 0.154 0.000 1.226 13 L HN 0.268 nan 8.230 nan 0.000 0.429 14 P HA 0.000 nan 4.420 nan 0.000 0.268 14 P C 0.004 177.312 177.300 0.013 0.000 1.205 14 P CA -0.155 62.943 63.100 -0.004 0.000 0.771 14 P CB 0.722 32.429 31.700 0.012 0.000 0.858 15 V N 4.504 124.389 119.914 -0.049 0.000 2.599 15 V HA -0.025 4.094 4.120 -0.001 0.000 0.300 15 V C 1.256 177.385 176.094 0.057 0.000 1.034 15 V CA 0.248 62.558 62.300 0.016 0.000 1.115 15 V CB -0.228 31.566 31.823 -0.049 0.000 0.934 15 V HN 0.478 nan 8.190 nan 0.000 0.485 16 R N 3.763 124.314 120.500 0.085 0.000 2.296 16 R HA 0.502 4.841 4.340 -0.001 0.000 0.323 16 R C 0.731 177.075 176.300 0.074 0.000 1.067 16 R CA 0.971 57.109 56.100 0.063 0.000 0.946 16 R CB -0.030 30.299 30.300 0.048 0.000 0.991 16 R HN 1.109 nan 8.270 nan 0.000 0.448 17 G N 2.597 111.431 108.800 0.057 0.000 2.484 17 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.225 17 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.225 17 G C -0.068 174.864 174.900 0.053 0.000 1.250 17 G CA -0.584 44.550 45.100 0.057 0.000 0.926 17 G HN 0.902 nan 8.290 nan 0.000 0.581 18 G N -1.150 107.681 108.800 0.051 0.000 2.528 18 G HA2 0.655 4.615 3.960 -0.001 0.000 0.289 18 G HA3 0.655 4.615 3.960 -0.001 0.000 0.289 18 G C 0.482 175.395 174.900 0.020 0.000 1.192 18 G CA 0.309 45.428 45.100 0.033 0.000 0.921 18 G HN 1.600 nan 8.290 nan 0.000 0.512 19 V N 0.469 120.355 119.914 -0.048 0.000 2.678 19 V HA -0.111 4.009 4.120 -0.001 0.000 0.304 19 V C 0.085 176.185 176.094 0.010 0.000 1.086 19 V CA 0.324 62.529 62.300 -0.158 0.000 1.246 19 V CB -0.655 31.021 31.823 -0.245 0.000 0.861 19 V HN 0.523 nan 8.190 nan 0.000 0.491 20 Y N 6.601 126.898 120.300 -0.005 0.000 2.316 20 Y HA 0.501 5.051 4.550 -0.000 0.000 0.331 20 Y C 0.712 176.775 175.900 0.271 0.000 1.083 20 Y CA -0.336 57.860 58.100 0.161 0.000 1.206 20 Y CB 0.608 39.225 38.460 0.262 0.000 1.195 20 Y HN 0.605 nan 8.280 nan 0.000 0.497 21 R N 6.397 126.817 120.500 -0.134 0.000 2.599 21 R HA 0.610 4.950 4.340 -0.001 0.000 0.295 21 R C -1.254 175.061 176.300 0.025 0.000 0.963 21 R CA -0.816 55.308 56.100 0.040 0.000 0.883 21 R CB 1.887 32.164 30.300 -0.039 0.000 1.171 21 R HN 0.658 nan 8.270 nan 0.000 0.450 22 L N 0.406 121.781 121.223 0.253 0.000 2.267 22 L HA 0.495 4.835 4.340 -0.001 0.000 0.264 22 L C 0.383 177.329 176.870 0.126 0.000 1.021 22 L CA -1.062 53.903 54.840 0.208 0.000 0.861 22 L CB 1.980 44.264 42.059 0.374 0.000 1.443 22 L HN 0.725 nan 8.230 nan 0.000 0.475 23 S N -0.792 114.966 115.700 0.097 0.000 2.572 23 S HA 0.363 4.833 4.470 -0.001 0.000 0.279 23 S C 0.772 175.413 174.600 0.068 0.000 1.341 23 S CA 0.139 58.371 58.200 0.053 0.000 1.043 23 S CB 0.991 64.203 63.200 0.020 0.000 0.887 23 S HN 1.093 nan 8.310 nan 0.000 0.516 24 G N 1.060 109.882 108.800 0.037 0.000 2.198 24 G HA2 0.195 4.155 3.960 -0.001 0.000 0.257 24 G HA3 0.195 4.155 3.960 -0.001 0.000 0.257 24 G C 1.088 176.013 174.900 0.041 0.000 1.042 24 G CA 0.375 45.496 45.100 0.036 0.000 0.791 24 G HN 2.431 nan 8.290 nan 0.000 0.502 25 G N -1.384 107.438 108.800 0.037 0.000 2.166 25 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.260 25 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.260 25 G C 0.510 175.419 174.900 0.015 0.000 0.986 25 G CA 1.007 46.120 45.100 0.022 0.000 0.683 25 G HN 1.087 nan 8.290 nan 0.000 0.527 26 R N 0.611 121.144 120.500 0.056 0.000 2.442 26 R HA 0.501 4.841 4.340 -0.001 0.000 0.291 26 R C 0.238 176.499 176.300 -0.065 0.000 1.069 26 R CA 0.337 56.450 56.100 0.021 0.000 1.022 26 R CB 0.590 31.036 30.300 0.242 0.000 0.976 26 R HN 0.511 nan 8.270 nan 0.000 0.443 27 E N 1.814 121.750 120.200 -0.440 0.000 2.393 27 E HA 0.393 4.742 4.350 -0.001 0.000 0.273 27 E C -1.486 174.615 176.600 -0.832 0.000 0.918 27 E CA -0.853 55.312 56.400 -0.392 0.000 0.773 27 E CB 2.158 31.776 29.700 -0.136 0.000 1.275 27 E HN 0.374 nan 8.360 nan 0.000 0.451 28 Y N -0.178 120.084 120.300 -0.064 0.000 2.479 28 Y HA 0.334 4.884 4.550 0.000 0.000 0.338 28 Y C 0.432 176.075 175.900 -0.427 0.000 1.055 28 Y CA -0.674 57.314 58.100 -0.187 0.000 1.023 28 Y CB 1.664 39.981 38.460 -0.239 0.000 1.287 28 Y HN 0.596 nan 8.280 nan 0.000 0.447 29 H N 0.226 119.224 119.070 -0.120 0.000 3.400 29 H HA 0.298 4.854 4.556 -0.001 0.000 0.251 29 H C -0.049 175.135 175.328 -0.241 0.000 1.040 29 H CA 0.563 56.530 56.048 -0.135 0.000 1.175 29 H CB 1.513 31.225 29.762 -0.083 0.000 1.487 29 H HN 0.558 nan 8.280 nan 0.000 0.505 30 S N -0.358 115.169 115.700 -0.287 0.000 2.611 30 S HA 0.519 4.989 4.470 -0.001 0.000 0.268 30 S C -1.772 172.475 174.600 -0.587 0.000 1.156 30 S CA -0.903 57.057 58.200 -0.401 0.000 0.817 30 S CB 1.939 65.064 63.200 -0.125 0.000 1.122 30 S HN 0.120 nan 8.310 nan 0.000 0.466 31 Y N 0.204 120.486 120.300 -0.029 0.000 2.462 31 Y HA 0.572 5.122 4.550 -0.000 0.000 0.346 31 Y C -0.480 175.415 175.900 -0.008 0.000 0.976 31 Y CA -0.807 57.259 58.100 -0.056 0.000 1.044 31 Y CB 1.560 39.951 38.460 -0.114 0.000 1.230 31 Y HN 0.744 nan 8.280 nan 0.000 0.455 32 D N 2.511 123.008 120.400 0.162 0.000 2.428 32 D HA 0.455 5.094 4.640 -0.001 0.000 0.221 32 D C -0.762 175.607 176.300 0.115 0.000 1.123 32 D CA -0.057 54.011 54.000 0.114 0.000 0.869 32 D CB 0.666 41.527 40.800 0.102 0.000 1.032 32 D HN 0.664 nan 8.370 nan 0.000 0.506 33 A N 3.216 126.100 122.820 0.107 0.000 2.310 33 A HA 0.608 4.928 4.320 -0.001 0.000 0.299 33 A C 0.093 177.742 177.584 0.108 0.000 1.147 33 A CA -0.489 51.608 52.037 0.101 0.000 0.818 33 A CB 0.844 19.899 19.000 0.092 0.000 1.096 33 A HN 0.473 nan 8.150 nan 0.000 0.495 34 T N 2.442 117.064 114.554 0.113 0.000 2.770 34 T HA 0.566 4.915 4.350 -0.001 0.000 0.283 34 T C -0.585 174.215 174.700 0.166 0.000 0.988 34 T CA 0.169 62.349 62.100 0.133 0.000 0.957 34 T CB 0.344 69.278 68.868 0.111 0.000 0.930 34 T HN 0.405 nan 8.240 nan 0.000 0.443 35 I N 3.137 123.845 120.570 0.229 0.000 2.465 35 I HA 0.496 4.666 4.170 -0.001 0.000 0.291 35 I C -0.534 175.833 176.117 0.417 0.000 1.014 35 I CA -0.753 60.724 61.300 0.294 0.000 1.093 35 I CB 2.044 40.196 38.000 0.253 0.000 1.267 35 I HN 0.309 nan 8.210 nan 0.000 0.431 36 V N 4.750 124.875 119.914 0.350 0.000 2.555 36 V HA 0.624 4.743 4.120 -0.001 0.000 0.302 36 V C -0.154 176.012 176.094 0.119 0.000 1.038 36 V CA -0.542 61.907 62.300 0.248 0.000 0.887 36 V CB 2.077 33.983 31.823 0.139 0.000 0.991 36 V HN 0.829 nan 8.190 nan 0.000 0.434 37 S N 5.104 120.731 115.700 -0.122 0.000 2.537 37 S HA 0.838 5.308 4.470 -0.001 0.000 0.301 37 S C -0.891 173.518 174.600 -0.317 0.000 1.092 37 S CA -0.706 57.121 58.200 -0.623 0.000 1.048 37 S CB 1.737 64.197 63.200 -1.233 0.000 1.053 37 S HN 0.498 nan 8.310 nan 0.000 0.501 38 I N 1.546 121.925 120.570 -0.320 0.000 2.466 38 I HA 0.411 4.581 4.170 -0.001 0.000 0.289 38 I C -0.341 175.674 176.117 -0.170 0.000 1.026 38 I CA -0.479 60.721 61.300 -0.167 0.000 1.078 38 I CB 2.134 40.078 38.000 -0.093 0.000 1.249 38 I HN 0.716 nan 8.210 nan 0.000 0.429 39 E N 3.593 123.724 120.200 -0.115 0.000 2.202 39 E HA 0.507 4.856 4.350 -0.001 0.000 0.272 39 E C -0.522 176.046 176.600 -0.054 0.000 0.951 39 E CA -0.678 55.671 56.400 -0.085 0.000 0.813 39 E CB 2.265 31.925 29.700 -0.067 0.000 1.151 39 E HN 0.639 nan 8.360 nan 0.000 0.398 40 T N -1.958 112.570 114.554 -0.043 0.000 2.949 40 T HA 0.123 4.473 4.350 -0.001 0.000 0.287 40 T C 0.801 175.486 174.700 -0.024 0.000 1.034 40 T CA -0.763 61.317 62.100 -0.033 0.000 1.018 40 T CB 1.082 69.931 68.868 -0.032 0.000 1.135 40 T HN 0.481 nan 8.240 nan 0.000 0.532 41 D N 0.349 120.737 120.400 -0.021 0.000 2.218 41 D HA -0.151 4.488 4.640 -0.001 0.000 0.204 41 D C 1.781 178.073 176.300 -0.013 0.000 0.976 41 D CA 1.737 55.728 54.000 -0.016 0.000 0.853 41 D CB -1.120 39.671 40.800 -0.016 0.000 0.939 41 D HN 0.743 nan 8.370 nan 0.000 0.481 42 T N -4.349 110.197 114.554 -0.014 0.000 3.148 42 T HA 0.374 4.724 4.350 -0.001 0.000 0.253 42 T C 1.697 176.393 174.700 -0.006 0.000 1.134 42 T CA 0.447 62.541 62.100 -0.010 0.000 1.051 42 T CB -0.069 68.792 68.868 -0.011 0.000 0.959 42 T HN 0.433 nan 8.240 nan 0.000 0.525 43 G N 0.969 109.765 108.800 -0.007 0.000 2.141 43 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.231 43 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.231 43 G C -0.144 174.756 174.900 0.001 0.000 0.984 43 G CA -0.102 44.997 45.100 -0.002 0.000 0.660 43 G HN 0.603 nan 8.290 nan 0.000 0.525 44 L N 1.000 122.219 121.223 -0.007 0.000 2.375 44 L HA 0.646 4.986 4.340 -0.001 0.000 0.271 44 L C 0.433 177.286 176.870 -0.027 0.000 1.107 44 L CA -0.271 54.566 54.840 -0.004 0.000 0.806 44 L CB 1.507 43.562 42.059 -0.006 0.000 1.146 44 L HN 0.123 nan 8.230 nan 0.000 0.447 45 T N 1.101 115.641 114.554 -0.023 0.000 2.848 45 T HA 0.589 4.938 4.350 -0.001 0.000 0.285 45 T C 0.022 174.661 174.700 -0.102 0.000 0.995 45 T CA -0.609 61.426 62.100 -0.110 0.000 0.970 45 T CB 1.809 70.612 68.868 -0.108 0.000 0.976 45 T HN 0.756 nan 8.240 nan 0.000 0.441 46 G N 1.193 109.873 108.800 -0.200 0.000 2.473 46 G HA2 0.687 4.647 3.960 -0.001 0.000 0.321 46 G HA3 0.687 4.647 3.960 -0.001 0.000 0.321 46 G C -1.870 172.870 174.900 -0.267 0.000 1.200 46 G CA -0.818 44.225 45.100 -0.095 0.000 0.963 46 G HN 0.631 nan 8.290 nan 0.000 0.483 47 W N -0.631 120.707 121.300 0.063 0.000 2.844 47 W HA 0.686 5.345 4.660 -0.001 0.000 0.340 47 W C 0.217 176.781 176.519 0.075 0.000 1.093 47 W CA -0.521 56.864 57.345 0.068 0.000 1.212 47 W CB 3.037 32.526 29.460 0.048 0.000 1.422 47 W HN 0.850 nan 8.180 nan 0.000 0.515 48 G N 1.157 110.164 108.800 0.344 0.000 2.759 48 G HA2 0.509 4.469 3.960 -0.001 0.000 0.297 48 G HA3 0.509 4.469 3.960 -0.001 0.000 0.297 48 G C -2.214 172.818 174.900 0.221 0.000 1.434 48 G CA -0.740 44.500 45.100 0.233 0.000 0.980 48 G HN 0.394 nan 8.290 nan 0.000 0.531 49 E N 0.053 120.353 120.200 0.168 0.000 2.238 49 E HA 0.664 5.014 4.350 -0.001 0.000 0.267 49 E C -1.210 175.460 176.600 0.117 0.000 0.887 49 E CA -0.770 55.716 56.400 0.144 0.000 0.769 49 E CB 2.008 31.777 29.700 0.115 0.000 1.187 49 E HN 0.360 nan 8.360 nan 0.000 0.416 50 S N 2.666 118.434 115.700 0.113 0.000 2.756 50 S HA 0.395 4.864 4.470 -0.001 0.000 0.303 50 S C -1.429 173.225 174.600 0.090 0.000 1.135 50 S CA -0.480 57.780 58.200 0.099 0.000 1.066 50 S CB 1.286 64.549 63.200 0.105 0.000 1.008 50 S HN 0.462 nan 8.310 nan 0.000 0.482 51 T N 7.010 121.607 114.554 0.072 0.000 2.991 51 T HA 0.415 4.765 4.350 -0.001 0.000 0.347 51 T C -2.825 171.913 174.700 0.064 0.000 1.122 51 T CA -1.030 61.108 62.100 0.063 0.000 1.062 51 T CB 1.320 70.206 68.868 0.030 0.000 1.043 51 T HN 0.335 nan 8.240 nan 0.000 0.491 52 P HA 0.099 nan 4.420 nan 0.000 0.267 52 P C -0.521 176.868 177.300 0.147 0.000 1.200 52 P CA -0.446 62.751 63.100 0.162 0.000 0.772 52 P CB 0.370 32.184 31.700 0.191 0.000 0.855 53 F N 3.423 123.381 119.950 0.013 0.000 2.509 53 F HA 0.397 4.924 4.527 -0.001 0.000 0.350 53 F C 1.254 177.132 175.800 0.130 0.000 1.220 53 F CA 0.803 58.734 58.000 -0.115 0.000 1.151 53 F CB -0.844 37.904 39.000 -0.420 0.000 1.379 53 F HN 0.631 nan 8.300 nan 0.000 0.610 54 G N 3.785 112.608 108.800 0.038 0.000 2.581 54 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.291 54 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.291 54 G C 0.633 175.715 174.900 0.303 0.000 1.277 54 G CA 0.282 45.555 45.100 0.288 0.000 0.959 54 G HN 1.305 nan 8.290 nan 0.000 0.554 55 S N -2.166 113.712 115.700 0.296 0.000 2.701 55 S HA 0.415 4.885 4.470 -0.001 0.000 0.242 55 S C 1.195 175.922 174.600 0.212 0.000 1.025 55 S CA 1.127 59.467 58.200 0.234 0.000 1.016 55 S CB 0.515 63.798 63.200 0.137 0.000 0.977 55 S HN 1.973 nan 8.310 nan 0.000 0.546 56 T N -2.475 112.255 114.554 0.293 0.000 3.170 56 T HA 0.270 4.620 4.350 -0.001 0.000 0.288 56 T C 0.829 175.720 174.700 0.318 0.000 0.992 56 T CA -0.354 61.896 62.100 0.251 0.000 0.909 56 T CB -0.441 68.552 68.868 0.208 0.000 1.133 56 T HN 0.258 nan 8.240 nan 0.000 0.530 57 Y N 3.330 123.790 120.300 0.265 0.000 2.153 57 Y HA 0.399 4.948 4.550 -0.001 0.000 0.289 57 Y C 0.568 176.547 175.900 0.132 0.000 1.119 57 Y CA 0.281 58.511 58.100 0.216 0.000 1.116 57 Y CB 0.064 38.674 38.460 0.249 0.000 1.004 57 Y HN 0.488 nan 8.280 nan 0.000 0.501 58 I N -2.652 117.862 120.570 -0.093 0.000 3.457 58 I HA 0.710 4.880 4.170 -0.001 0.000 0.307 58 I C -0.145 175.984 176.117 0.019 0.000 1.138 58 I CA -1.443 59.767 61.300 -0.149 0.000 0.974 58 I CB 1.482 39.343 38.000 -0.232 0.000 1.324 58 I HN -0.087 nan 8.210 nan 0.000 0.485 59 A N 1.647 124.468 122.820 0.001 0.000 3.026 59 A HA 0.734 5.054 4.320 -0.001 0.000 0.272 59 A C 0.146 177.763 177.584 0.055 0.000 1.782 59 A CA 0.323 52.375 52.037 0.025 0.000 1.451 59 A CB -1.681 17.311 19.000 -0.013 0.000 1.081 59 A HN 1.081 nan 8.150 nan 0.000 0.611 60 A N 1.779 124.680 122.820 0.135 0.000 2.589 60 A HA 0.778 5.098 4.320 -0.001 0.000 0.296 60 A C -0.778 176.986 177.584 0.301 0.000 1.062 60 A CA -0.423 51.725 52.037 0.186 0.000 0.686 60 A CB 0.874 19.961 19.000 0.146 0.000 1.282 60 A HN 1.446 nan 8.150 nan 0.000 0.404 61 H N -1.687 117.449 119.070 0.109 0.000 3.037 61 H HA 0.754 5.310 4.556 -0.000 0.000 0.355 61 H C 0.668 176.062 175.328 0.110 0.000 1.263 61 H CA -0.364 55.753 56.048 0.116 0.000 1.129 61 H CB 1.508 31.332 29.762 0.103 0.000 1.861 61 H HN 0.916 nan 8.280 nan 0.000 0.546 62 A N 1.671 124.521 122.820 0.051 0.000 1.892 62 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 62 A C 2.341 179.853 177.584 -0.120 0.000 1.188 62 A CA 2.092 54.127 52.037 -0.003 0.000 0.631 62 A CB -1.612 17.432 19.000 0.073 0.000 0.822 62 A HN 0.959 nan 8.150 nan 0.000 0.447 63 G N -0.897 107.791 108.800 -0.186 0.000 2.450 63 G HA2 0.019 3.979 3.960 -0.001 0.000 0.220 63 G HA3 0.019 3.979 3.960 -0.001 0.000 0.220 63 G C 1.462 176.156 174.900 -0.344 0.000 1.130 63 G CA 1.299 46.293 45.100 -0.178 0.000 0.760 63 G HN 0.740 nan 8.290 nan 0.000 0.557 64 G N 0.190 108.458 108.800 -0.887 0.000 2.394 64 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.215 64 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.215 64 G C 1.836 176.670 174.900 -0.110 0.000 1.165 64 G CA 1.641 46.490 45.100 -0.418 0.000 0.784 64 G HN 0.365 nan 8.290 nan 0.000 0.535 65 T N 0.791 115.281 114.554 -0.107 0.000 2.684 65 T HA -0.114 4.235 4.350 -0.001 0.000 0.267 65 T C 2.474 177.178 174.700 0.008 0.000 1.036 65 T CA 1.260 63.361 62.100 0.003 0.000 1.148 65 T CB -0.154 68.728 68.868 0.024 0.000 0.863 65 T HN 0.236 nan 8.240 nan 0.000 0.436 66 R N 0.772 121.267 120.500 -0.008 0.000 2.092 66 R HA 0.112 4.452 4.340 -0.001 0.000 0.231 66 R C 2.841 179.153 176.300 0.020 0.000 1.119 66 R CA 1.100 57.213 56.100 0.022 0.000 0.970 66 R CB -0.425 29.891 30.300 0.026 0.000 0.864 66 R HN 0.367 nan 8.270 nan 0.000 0.440 67 A N 1.194 124.010 122.820 -0.006 0.000 1.933 67 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 67 A C 2.327 179.890 177.584 -0.036 0.000 1.175 67 A CA 1.642 53.676 52.037 -0.004 0.000 0.628 67 A CB -0.514 18.487 19.000 0.002 0.000 0.814 67 A HN 0.387 nan 8.150 nan 0.000 0.444 68 A N -0.334 122.452 122.820 -0.056 0.000 1.930 68 A HA 0.033 4.352 4.320 -0.001 0.000 0.217 68 A C 2.101 179.628 177.584 -0.095 0.000 1.175 68 A CA 1.303 53.265 52.037 -0.126 0.000 0.627 68 A CB -0.544 18.394 19.000 -0.102 0.000 0.815 68 A HN 0.462 nan 8.150 nan 0.000 0.443 69 L N -0.375 120.825 121.223 -0.038 0.000 2.131 69 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 69 L C 2.447 179.264 176.870 -0.087 0.000 1.092 69 L CA 1.027 55.844 54.840 -0.039 0.000 0.759 69 L CB -0.501 41.584 42.059 0.043 0.000 0.903 69 L HN 0.345 nan 8.230 nan 0.000 0.435 70 E N 0.181 120.385 120.200 0.008 0.000 2.171 70 E HA -0.210 4.140 4.350 -0.001 0.000 0.197 70 E C 2.223 178.742 176.600 -0.135 0.000 0.997 70 E CA 1.239 57.672 56.400 0.055 0.000 0.810 70 E CB -0.081 29.677 29.700 0.097 0.000 0.738 70 E HN 0.550 nan 8.360 nan 0.000 0.467 71 L N -0.360 120.771 121.223 -0.155 0.000 2.145 71 L HA -0.008 4.331 4.340 -0.001 0.000 0.201 71 L C 2.541 179.273 176.870 -0.229 0.000 1.075 71 L CA 0.408 55.142 54.840 -0.177 0.000 0.773 71 L CB -0.355 41.612 42.059 -0.153 0.000 0.936 71 L HN 0.077 nan 8.230 nan 0.000 0.451 72 L N -0.076 121.014 121.223 -0.222 0.000 2.072 72 L HA -0.110 4.230 4.340 -0.001 0.000 0.205 72 L C 2.911 179.626 176.870 -0.260 0.000 1.079 72 L CA 1.038 55.755 54.840 -0.206 0.000 0.752 72 L CB -0.752 41.216 42.059 -0.152 0.000 0.906 72 L HN 0.205 nan 8.230 nan 0.000 0.436 73 A N 0.848 123.437 122.820 -0.384 0.000 1.865 73 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 73 A C -0.017 177.264 177.584 -0.504 0.000 1.191 73 A CA 1.814 53.569 52.037 -0.470 0.000 0.623 73 A CB -1.903 16.705 19.000 -0.654 0.000 0.826 73 A HN 0.280 nan 8.150 nan 0.000 0.444 74 P HA -0.093 nan 4.420 nan 0.000 0.218 74 P C 1.526 178.703 177.300 -0.205 0.000 1.148 74 P CA 1.810 64.684 63.100 -0.376 0.000 0.822 74 P CB -0.158 31.351 31.700 -0.319 0.000 0.784 75 A N -0.098 122.599 122.820 -0.205 0.000 2.067 75 A HA -0.112 4.208 4.320 -0.001 0.000 0.219 75 A C 1.953 179.473 177.584 -0.107 0.000 1.158 75 A CA 1.407 53.362 52.037 -0.136 0.000 0.661 75 A CB -1.396 17.522 19.000 -0.136 0.000 0.801 75 A HN 0.403 nan 8.150 nan 0.000 0.452 76 I N -3.590 116.911 120.570 -0.114 0.000 3.956 76 I HA 0.332 4.501 4.170 -0.001 0.000 0.333 76 I C -0.073 176.006 176.117 -0.063 0.000 1.302 76 I CA -0.474 60.780 61.300 -0.077 0.000 1.122 76 I CB -0.041 37.922 38.000 -0.062 0.000 1.013 76 I HN -0.053 nan 8.210 nan 0.000 0.405 77 L N 3.290 124.472 121.223 -0.069 0.000 2.559 77 L HA 0.170 4.510 4.340 -0.001 0.000 0.282 77 L C 1.510 178.359 176.870 -0.036 0.000 1.232 77 L CA 1.347 56.162 54.840 -0.042 0.000 0.885 77 L CB 0.137 42.179 42.059 -0.029 0.000 1.131 77 L HN 0.630 nan 8.230 nan 0.000 0.498 78 G N 2.454 111.236 108.800 -0.029 0.000 2.225 78 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.254 78 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.254 78 G C 0.341 175.222 174.900 -0.032 0.000 0.988 78 G CA -0.044 45.040 45.100 -0.028 0.000 0.625 78 G HN 0.471 nan 8.290 nan 0.000 0.527 79 M N 0.951 120.529 119.600 -0.036 0.000 2.226 79 M HA 0.290 4.769 4.480 -0.001 0.000 0.324 79 M C 0.159 176.433 176.300 -0.043 0.000 1.112 79 M CA -0.268 55.008 55.300 -0.039 0.000 1.176 79 M CB 0.392 32.969 32.600 -0.039 0.000 1.430 79 M HN 0.137 nan 8.290 nan 0.000 0.462 80 D N 3.450 123.820 120.400 -0.051 0.000 2.336 80 D HA 0.134 4.774 4.640 -0.001 0.000 0.249 80 D C -1.653 174.602 176.300 -0.075 0.000 1.213 80 D CA -1.858 52.105 54.000 -0.061 0.000 0.870 80 D CB 0.991 41.751 40.800 -0.066 0.000 1.076 80 D HN 0.246 nan 8.370 nan 0.000 0.483 81 P HA -0.086 nan 4.420 nan 0.000 0.228 81 P C 0.854 178.064 177.300 -0.149 0.000 1.151 81 P CA 0.607 63.654 63.100 -0.088 0.000 0.770 81 P CB 0.343 32.001 31.700 -0.071 0.000 0.786 82 R N -0.406 120.002 120.500 -0.154 0.000 2.240 82 R HA 0.071 4.411 4.340 -0.001 0.000 0.203 82 R C 1.236 177.387 176.300 -0.248 0.000 1.011 82 R CA 0.430 56.405 56.100 -0.209 0.000 1.007 82 R CB -0.178 30.030 30.300 -0.153 0.000 0.911 82 R HN 0.359 nan 8.270 nan 0.000 0.468 83 Q N 1.576 121.249 119.800 -0.211 0.000 3.027 83 Q HA 0.021 4.361 4.340 -0.001 0.000 0.260 83 Q C 0.565 176.419 176.000 -0.244 0.000 1.379 83 Q CA -0.195 55.453 55.803 -0.257 0.000 1.038 83 Q CB 0.365 29.008 28.738 -0.159 0.000 1.578 83 Q HN 0.551 nan 8.270 nan 0.000 0.571 84 H N -0.292 118.675 119.070 -0.171 0.000 2.387 84 H HA -0.140 4.416 4.556 -0.001 0.000 0.299 84 H C 0.269 175.654 175.328 0.096 0.000 1.099 84 H CA 1.099 57.096 56.048 -0.084 0.000 1.315 84 H CB 0.286 29.950 29.762 -0.163 0.000 1.380 84 H HN 0.349 nan 8.280 nan 0.000 0.513 85 D N 0.740 121.111 120.400 -0.048 0.000 2.149 85 D HA -0.061 4.579 4.640 -0.001 0.000 0.201 85 D C 2.411 178.791 176.300 0.134 0.000 0.972 85 D CA 0.534 54.604 54.000 0.116 0.000 0.835 85 D CB 0.013 40.830 40.800 0.028 0.000 0.966 85 D HN 0.275 nan 8.370 nan 0.000 0.476 86 R N 0.345 120.860 120.500 0.024 0.000 2.090 86 R HA 0.070 4.410 4.340 -0.001 0.000 0.228 86 R C 2.487 178.818 176.300 0.052 0.000 1.110 86 R CA 0.253 56.369 56.100 0.027 0.000 0.973 86 R CB -0.623 29.662 30.300 -0.025 0.000 0.869 86 R HN 0.319 nan 8.270 nan 0.000 0.440 87 I N -0.132 120.478 120.570 0.067 0.000 2.179 87 I HA -0.271 3.899 4.170 -0.001 0.000 0.242 87 I C 2.520 178.719 176.117 0.136 0.000 1.088 87 I CA 1.119 62.465 61.300 0.078 0.000 1.357 87 I CB -0.386 37.661 38.000 0.078 0.000 1.051 87 I HN 0.267 nan 8.210 nan 0.000 0.409 88 W N 2.606 123.932 121.300 0.043 0.000 2.318 88 W HA -0.272 4.387 4.660 -0.001 0.000 0.313 88 W C 2.055 178.594 176.519 0.032 0.000 1.221 88 W CA 1.973 59.353 57.345 0.059 0.000 1.266 88 W CB -0.264 29.254 29.460 0.097 0.000 1.150 88 W HN 0.238 nan 8.180 nan 0.000 0.496 89 D N -0.069 120.420 120.400 0.148 0.000 2.117 89 D HA -0.214 4.426 4.640 -0.001 0.000 0.197 89 D C 2.020 178.286 176.300 -0.057 0.000 0.987 89 D CA 1.789 55.809 54.000 0.033 0.000 0.829 89 D CB -0.533 40.309 40.800 0.071 0.000 0.961 89 D HN 0.089 nan 8.370 nan 0.000 0.460 90 R N 0.519 120.993 120.500 -0.043 0.000 2.091 90 R HA -0.036 4.303 4.340 -0.001 0.000 0.238 90 R C 2.240 178.467 176.300 -0.122 0.000 1.136 90 R CA 1.213 57.272 56.100 -0.069 0.000 0.959 90 R CB -0.408 29.861 30.300 -0.051 0.000 0.856 90 R HN 0.171 nan 8.270 nan 0.000 0.437 91 M N -0.406 119.090 119.600 -0.173 0.000 2.132 91 M HA -0.078 4.402 4.480 -0.001 0.000 0.263 91 M C 2.309 178.436 176.300 -0.288 0.000 1.065 91 M CA 1.515 56.670 55.300 -0.242 0.000 1.122 91 M CB -0.267 32.151 32.600 -0.302 0.000 1.365 91 M HN 0.092 nan 8.290 nan 0.000 0.411 92 R N 0.561 120.838 120.500 -0.371 0.000 2.096 92 R HA -0.143 4.197 4.340 -0.001 0.000 0.235 92 R C 1.491 177.699 176.300 -0.153 0.000 1.127 92 R CA 1.434 57.363 56.100 -0.285 0.000 0.968 92 R CB -0.555 29.579 30.300 -0.277 0.000 0.861 92 R HN 0.392 nan 8.270 nan 0.000 0.440 93 D N -0.679 119.647 120.400 -0.123 0.000 2.219 93 D HA -0.076 4.564 4.640 -0.001 0.000 0.205 93 D C 1.552 177.801 176.300 -0.085 0.000 0.970 93 D CA 1.195 55.146 54.000 -0.082 0.000 0.851 93 D CB -0.045 40.717 40.800 -0.063 0.000 0.943 93 D HN 0.183 nan 8.370 nan 0.000 0.488 94 T N -0.059 114.430 114.554 -0.109 0.000 2.937 94 T HA 0.095 4.445 4.350 -0.001 0.000 0.260 94 T C 0.630 175.263 174.700 -0.112 0.000 1.051 94 T CA 0.257 62.291 62.100 -0.109 0.000 1.141 94 T CB 0.423 69.215 68.868 -0.127 0.000 0.879 94 T HN -0.023 nan 8.240 nan 0.000 0.459 95 L N 1.021 122.170 121.223 -0.123 0.000 2.614 95 L HA 0.386 4.726 4.340 -0.001 0.000 0.264 95 L C -1.296 175.533 176.870 -0.069 0.000 0.940 95 L CA -0.715 54.056 54.840 -0.116 0.000 0.903 95 L CB 1.443 43.389 42.059 -0.188 0.000 1.306 95 L HN -0.246 nan 8.230 nan 0.000 0.410 96 K N 3.476 123.870 120.400 -0.010 0.000 2.436 96 K HA 0.505 4.825 4.320 -0.001 0.000 0.275 96 K C 0.844 177.529 176.600 0.142 0.000 0.999 96 K CA 0.872 57.177 56.287 0.031 0.000 0.980 96 K CB 0.462 32.983 32.500 0.034 0.000 0.919 96 K HN 0.992 nan 8.250 nan 0.000 0.484 97 G N 2.175 111.014 108.800 0.065 0.000 2.574 97 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.286 97 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.286 97 G C -0.451 174.521 174.900 0.120 0.000 1.212 97 G CA 0.517 45.648 45.100 0.051 0.000 0.979 97 G HN 0.984 nan 8.290 nan 0.000 0.557 98 H N -0.848 118.219 119.070 -0.005 0.000 2.692 98 H HA -0.148 4.407 4.556 -0.001 0.000 0.316 98 H C 1.719 177.049 175.328 0.003 0.000 1.176 98 H CA 1.249 57.297 56.048 0.001 0.000 1.142 98 H CB -1.118 28.632 29.762 -0.020 0.000 1.475 98 H HN 0.642 nan 8.280 nan 0.000 0.423 99 R N 0.600 121.153 120.500 0.088 0.000 2.148 99 R HA -0.126 4.214 4.340 -0.001 0.000 0.227 99 R C 1.943 178.326 176.300 0.138 0.000 1.103 99 R CA 1.399 57.575 56.100 0.126 0.000 0.983 99 R CB -0.007 30.396 30.300 0.172 0.000 0.874 99 R HN 0.655 nan 8.270 nan 0.000 0.451 100 D N 0.711 121.182 120.400 0.117 0.000 2.116 100 D HA -0.222 4.417 4.640 -0.001 0.000 0.193 100 D C 1.619 177.986 176.300 0.111 0.000 0.998 100 D CA 1.717 55.787 54.000 0.116 0.000 0.836 100 D CB -0.343 40.522 40.800 0.107 0.000 0.951 100 D HN 0.237 nan 8.370 nan 0.000 0.449 101 A N 0.938 123.821 122.820 0.104 0.000 1.897 101 A HA -0.086 4.233 4.320 -0.001 0.000 0.215 101 A C 2.412 180.038 177.584 0.069 0.000 1.181 101 A CA 1.120 53.203 52.037 0.078 0.000 0.620 101 A CB -0.500 18.534 19.000 0.058 0.000 0.821 101 A HN 0.122 nan 8.150 nan 0.000 0.443 102 R N -0.280 120.257 120.500 0.062 0.000 2.117 102 R HA -0.165 4.175 4.340 -0.001 0.000 0.243 102 R C 2.446 178.850 176.300 0.174 0.000 1.143 102 R CA 1.258 57.399 56.100 0.068 0.000 0.968 102 R CB -0.535 29.758 30.300 -0.011 0.000 0.863 102 R HN 0.524 nan 8.270 nan 0.000 0.444 103 A N 1.375 124.306 122.820 0.184 0.000 1.883 103 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 103 A C 2.417 180.099 177.584 0.162 0.000 1.186 103 A CA 1.894 54.044 52.037 0.188 0.000 0.624 103 A CB -0.762 18.329 19.000 0.151 0.000 0.822 103 A HN 0.419 nan 8.150 nan 0.000 0.444 104 A N -0.493 122.410 122.820 0.138 0.000 1.902 104 A HA -0.030 4.290 4.320 -0.001 0.000 0.217 104 A C 2.196 179.861 177.584 0.135 0.000 1.181 104 A CA 1.556 53.675 52.037 0.138 0.000 0.623 104 A CB -0.591 18.488 19.000 0.131 0.000 0.818 104 A HN 0.484 nan 8.150 nan 0.000 0.443 105 L N -0.903 120.392 121.223 0.119 0.000 2.027 105 L HA -0.170 4.169 4.340 -0.001 0.000 0.206 105 L C 2.396 179.356 176.870 0.150 0.000 1.074 105 L CA 1.773 56.675 54.840 0.103 0.000 0.745 105 L CB -0.626 41.471 42.059 0.063 0.000 0.898 105 L HN 0.464 nan 8.230 nan 0.000 0.433 106 D N 0.443 120.972 120.400 0.215 0.000 2.123 106 D HA -0.202 4.437 4.640 -0.001 0.000 0.196 106 D C 2.146 178.656 176.300 0.350 0.000 0.992 106 D CA 1.340 55.531 54.000 0.319 0.000 0.833 106 D CB 0.049 41.090 40.800 0.401 0.000 0.954 106 D HN 0.224 nan 8.370 nan 0.000 0.455 107 I N 0.472 121.189 120.570 0.245 0.000 2.179 107 I HA -0.229 3.940 4.170 -0.001 0.000 0.242 107 I C 2.514 178.763 176.117 0.221 0.000 1.088 107 I CA 1.121 62.548 61.300 0.211 0.000 1.357 107 I CB -0.364 37.719 38.000 0.139 0.000 1.051 107 I HN 0.064 nan 8.210 nan 0.000 0.409 108 A N -0.208 122.715 122.820 0.172 0.000 1.940 108 A HA -0.252 4.067 4.320 -0.001 0.000 0.219 108 A C 2.439 180.081 177.584 0.096 0.000 1.176 108 A CA 1.970 54.078 52.037 0.118 0.000 0.631 108 A CB -1.294 17.737 19.000 0.051 0.000 0.814 108 A HN 0.567 nan 8.150 nan 0.000 0.446 109 C N -2.950 116.416 119.300 0.111 0.000 2.429 109 C HA -0.142 4.318 4.460 -0.001 0.000 0.277 109 C C 2.376 177.377 174.990 0.019 0.000 1.262 109 C CA 0.610 59.652 59.018 0.040 0.000 1.733 109 C CB -1.726 26.028 27.740 0.023 0.000 2.010 109 C HN 0.837 nan 8.230 nan 0.000 0.483 110 W N 1.041 122.353 121.300 0.020 0.000 2.363 110 W HA -0.100 4.560 4.660 -0.001 0.000 0.296 110 W C 2.277 178.782 176.519 -0.024 0.000 1.212 110 W CA 1.645 58.985 57.345 -0.008 0.000 1.260 110 W CB -0.590 28.848 29.460 -0.037 0.000 1.131 110 W HN 0.333 nan 8.180 nan 0.000 0.530 111 D N 0.412 120.941 120.400 0.214 0.000 2.106 111 D HA -0.210 4.429 4.640 -0.001 0.000 0.191 111 D C 1.893 178.237 176.300 0.073 0.000 0.997 111 D CA 1.774 55.846 54.000 0.120 0.000 0.834 111 D CB -0.423 40.459 40.800 0.136 0.000 0.956 111 D HN 0.121 nan 8.370 nan 0.000 0.448 112 I N 0.485 121.082 120.570 0.045 0.000 2.179 112 I HA -0.253 3.916 4.170 -0.001 0.000 0.242 112 I C 2.553 178.662 176.117 -0.013 0.000 1.088 112 I CA 1.168 62.471 61.300 0.005 0.000 1.357 112 I CB -0.306 37.681 38.000 -0.022 0.000 1.051 112 I HN 0.015 nan 8.210 nan 0.000 0.409 113 A N 0.686 123.480 122.820 -0.042 0.000 1.877 113 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 113 A C 2.541 180.111 177.584 -0.023 0.000 1.186 113 A CA 1.991 53.977 52.037 -0.084 0.000 0.620 113 A CB -0.958 17.898 19.000 -0.238 0.000 0.822 113 A HN 0.435 nan 8.150 nan 0.000 0.443 114 A N -0.807 122.033 122.820 0.033 0.000 1.902 114 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 114 A C 2.134 179.729 177.584 0.019 0.000 1.181 114 A CA 1.734 53.796 52.037 0.043 0.000 0.623 114 A CB -0.624 18.403 19.000 0.046 0.000 0.818 114 A HN 0.658 nan 8.150 nan 0.000 0.443 115 Q N -0.738 119.073 119.800 0.018 0.000 2.096 115 Q HA -0.131 4.209 4.340 -0.001 0.000 0.204 115 Q C 2.402 178.407 176.000 0.009 0.000 0.982 115 Q CA 1.491 57.305 55.803 0.018 0.000 0.850 115 Q CB -0.393 28.361 28.738 0.026 0.000 0.901 115 Q HN 0.691 nan 8.270 nan 0.000 0.422 116 A N 0.775 123.594 122.820 -0.001 0.000 1.969 116 A HA -0.036 4.284 4.320 -0.001 0.000 0.218 116 A C 2.123 179.704 177.584 -0.006 0.000 1.169 116 A CA 1.430 53.462 52.037 -0.008 0.000 0.635 116 A CB -0.463 18.524 19.000 -0.022 0.000 0.810 116 A HN 0.376 nan 8.150 nan 0.000 0.445 117 A N -1.660 121.159 122.820 -0.003 0.000 2.238 117 A HA 0.410 4.730 4.320 -0.001 0.000 0.208 117 A C 1.746 179.336 177.584 0.009 0.000 1.177 117 A CA 1.131 53.170 52.037 0.003 0.000 0.804 117 A CB -0.942 18.062 19.000 0.007 0.000 0.823 117 A HN 1.855 nan 8.150 nan 0.000 0.482 118 G N -1.114 107.693 108.800 0.011 0.000 2.176 118 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.252 118 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.252 118 G C -0.123 174.787 174.900 0.018 0.000 1.024 118 G CA 0.602 45.711 45.100 0.014 0.000 0.755 118 G HN 0.512 nan 8.290 nan 0.000 0.507 119 L N 0.511 121.746 121.223 0.019 0.000 2.381 119 L HA 0.556 4.895 4.340 -0.001 0.000 0.268 119 L C -1.980 174.897 176.870 0.012 0.000 0.997 119 L CA -2.713 52.140 54.840 0.022 0.000 0.818 119 L CB 2.542 44.618 42.059 0.028 0.000 1.310 119 L HN -0.135 nan 8.230 nan 0.000 0.416 120 P HA -0.007 nan 4.420 nan 0.000 0.269 120 P C 0.589 177.843 177.300 -0.077 0.000 1.215 120 P CA -0.408 62.694 63.100 0.003 0.000 0.780 120 P CB 1.152 32.936 31.700 0.139 0.000 0.898 121 L N 4.059 125.054 121.223 -0.380 0.000 2.043 121 L HA -0.221 4.119 4.340 -0.001 0.000 0.212 121 L C 2.473 179.304 176.870 -0.065 0.000 1.075 121 L CA 2.167 56.827 54.840 -0.298 0.000 0.752 121 L CB -1.397 40.336 42.059 -0.544 0.000 0.891 121 L HN 0.577 nan 8.230 nan 0.000 0.432 122 C N -2.184 117.213 119.300 0.163 0.000 2.411 122 C HA -0.109 4.350 4.460 -0.001 0.000 0.279 122 C C 2.128 177.145 174.990 0.044 0.000 1.288 122 C CA 0.609 59.700 59.018 0.122 0.000 1.764 122 C CB -1.483 26.341 27.740 0.141 0.000 1.974 122 C HN 0.537 nan 8.230 nan 0.000 0.498 123 D N 0.276 120.706 120.400 0.050 0.000 2.289 123 D HA 0.058 4.697 4.640 -0.001 0.000 0.207 123 D C 2.218 178.541 176.300 0.038 0.000 0.966 123 D CA 0.769 54.790 54.000 0.034 0.000 0.868 123 D CB -0.299 40.522 40.800 0.035 0.000 0.943 123 D HN 0.490 nan 8.370 nan 0.000 0.514 124 M N 0.221 119.851 119.600 0.050 0.000 2.506 124 M HA -0.015 4.465 4.480 -0.001 0.000 0.260 124 M C 0.977 177.339 176.300 0.104 0.000 1.104 124 M CA 0.902 56.264 55.300 0.103 0.000 1.112 124 M CB -0.068 32.635 32.600 0.173 0.000 1.401 124 M HN -0.034 nan 8.290 nan 0.000 0.473 125 T N -3.091 111.469 114.554 0.009 0.000 3.258 125 T HA 0.533 4.882 4.350 -0.001 0.000 0.259 125 T C 1.006 175.676 174.700 -0.051 0.000 0.963 125 T CA 0.335 62.391 62.100 -0.074 0.000 0.919 125 T CB 0.171 68.915 68.868 -0.208 0.000 1.110 125 T HN 0.518 nan 8.240 nan 0.000 0.550 126 G N -0.252 108.542 108.800 -0.009 0.000 2.316 126 G HA2 0.326 4.286 3.960 -0.001 0.000 0.203 126 G HA3 0.326 4.286 3.960 -0.001 0.000 0.203 126 G C 0.567 175.465 174.900 -0.002 0.000 0.999 126 G CA -0.181 44.915 45.100 -0.008 0.000 0.649 126 G HN 1.941 nan 8.290 nan 0.000 0.489 127 G N -0.666 108.133 108.800 -0.002 0.000 2.697 127 G HA2 0.395 4.354 3.960 -0.001 0.000 0.684 127 G HA3 0.395 4.354 3.960 -0.001 0.000 0.684 127 G C -0.358 174.539 174.900 -0.005 0.000 1.274 127 G CA 0.426 45.528 45.100 0.002 0.000 0.806 127 G HN 1.157 nan 8.290 nan 0.000 0.644 128 R N 0.956 121.455 120.500 -0.001 0.000 2.502 128 R HA 0.338 4.678 4.340 -0.001 0.000 0.292 128 R C 0.421 176.710 176.300 -0.019 0.000 0.998 128 R CA -0.264 55.829 56.100 -0.012 0.000 1.056 128 R CB 0.288 30.583 30.300 -0.008 0.000 0.939 128 R HN 0.472 nan 8.270 nan 0.000 0.411 129 V N 4.577 124.474 119.914 -0.028 0.000 2.583 129 V HA 0.227 4.347 4.120 -0.001 0.000 0.287 129 V C 0.674 176.750 176.094 -0.030 0.000 1.051 129 V CA -0.329 61.955 62.300 -0.027 0.000 1.010 129 V CB 1.148 32.952 31.823 -0.032 0.000 0.988 129 V HN 0.986 nan 8.190 nan 0.000 0.478 130 A N 4.121 126.926 122.820 -0.024 0.000 2.531 130 A HA 0.573 4.892 4.320 -0.001 0.000 0.236 130 A C 0.928 178.493 177.584 -0.032 0.000 1.062 130 A CA 0.743 52.764 52.037 -0.025 0.000 0.760 130 A CB -0.612 18.376 19.000 -0.020 0.000 0.995 130 A HN 2.260 nan 8.150 nan 0.000 0.501 131 G N 2.068 110.847 108.800 -0.034 0.000 2.730 131 G HA2 0.057 4.017 3.960 -0.001 0.000 0.686 131 G HA3 0.057 4.017 3.960 -0.001 0.000 0.686 131 G C -3.048 171.823 174.900 -0.048 0.000 1.343 131 G CA -0.482 44.595 45.100 -0.039 0.000 0.826 131 G HN 0.792 nan 8.290 nan 0.000 0.582 132 P HA 0.435 nan 4.420 nan 0.000 0.274 132 P C 0.206 177.470 177.300 -0.060 0.000 1.231 132 P CA -0.562 62.504 63.100 -0.057 0.000 0.790 132 P CB 0.989 32.655 31.700 -0.056 0.000 0.951 133 V N 5.032 124.909 119.914 -0.062 0.000 2.488 133 V HA 0.153 4.273 4.120 -0.001 0.000 0.277 133 V C -1.927 174.137 176.094 -0.050 0.000 1.046 133 V CA -1.412 60.850 62.300 -0.062 0.000 0.986 133 V CB 0.373 32.156 31.823 -0.066 0.000 0.989 133 V HN 0.562 nan 8.190 nan 0.000 0.475 134 P HA 0.112 nan 4.420 nan 0.000 0.268 134 P C -0.530 176.766 177.300 -0.007 0.000 1.204 134 P CA 0.157 63.226 63.100 -0.051 0.000 0.768 134 P CB 0.552 32.211 31.700 -0.068 0.000 0.842 135 V N 5.352 125.287 119.914 0.035 0.000 2.532 135 V HA 0.290 4.410 4.120 -0.001 0.000 0.295 135 V C 0.686 176.909 176.094 0.215 0.000 1.041 135 V CA -0.824 61.551 62.300 0.125 0.000 0.926 135 V CB 1.694 33.607 31.823 0.149 0.000 0.992 135 V HN 0.476 nan 8.190 nan 0.000 0.457 136 I N 3.693 124.355 120.570 0.155 0.000 2.529 136 I HA 0.195 4.365 4.170 -0.001 0.000 0.284 136 I C 0.773 176.905 176.117 0.025 0.000 1.082 136 I CA 0.601 61.971 61.300 0.117 0.000 1.406 136 I CB 1.246 39.310 38.000 0.106 0.000 1.405 136 I HN 0.770 nan 8.210 nan 0.000 0.548 137 S N 5.450 121.104 115.700 -0.077 0.000 2.513 137 S HA 0.374 4.843 4.470 -0.001 0.000 0.276 137 S C -0.295 174.319 174.600 0.023 0.000 1.254 137 S CA -0.567 57.498 58.200 -0.225 0.000 1.053 137 S CB 0.766 63.890 63.200 -0.126 0.000 0.958 137 S HN 0.616 nan 8.310 nan 0.000 0.491 138 S N 4.866 120.588 115.700 0.037 0.000 2.442 138 S HA 0.531 5.000 4.470 -0.001 0.000 0.297 138 S C -0.545 174.086 174.600 0.051 0.000 1.131 138 S CA -0.779 57.460 58.200 0.065 0.000 1.092 138 S CB 0.544 63.789 63.200 0.076 0.000 0.998 138 S HN 0.680 nan 8.310 nan 0.000 0.478 139 I N 3.025 123.590 120.570 -0.007 0.000 2.390 139 I HA 0.291 4.460 4.170 -0.001 0.000 0.283 139 I C 1.301 177.371 176.117 -0.078 0.000 1.016 139 I CA -0.357 60.892 61.300 -0.085 0.000 1.151 139 I CB 0.567 38.501 38.000 -0.110 0.000 1.293 139 I HN 0.834 nan 8.210 nan 0.000 0.458 140 G N 3.928 112.670 108.800 -0.097 0.000 2.744 140 G HA2 0.295 4.255 3.960 -0.001 0.000 0.211 140 G HA3 0.295 4.255 3.960 -0.001 0.000 0.211 140 G C 0.814 175.611 174.900 -0.171 0.000 1.143 140 G CA 0.370 45.377 45.100 -0.157 0.000 0.788 140 G HN 1.013 nan 8.290 nan 0.000 0.534 141 G N -0.617 108.114 108.800 -0.114 0.000 3.380 141 G HA2 0.244 4.204 3.960 -0.001 0.000 0.685 141 G HA3 0.244 4.204 3.960 -0.001 0.000 0.685 141 G C -1.171 173.685 174.900 -0.073 0.000 1.136 141 G CA -0.057 44.989 45.100 -0.090 0.000 1.011 141 G HN 0.481 nan 8.290 nan 0.000 0.471 142 D N -0.416 119.949 120.400 -0.058 0.000 2.879 142 D HA 0.560 5.199 4.640 -0.001 0.000 0.346 142 D C 0.566 176.840 176.300 -0.043 0.000 1.390 142 D CA 0.457 54.427 54.000 -0.049 0.000 0.838 142 D CB 0.966 41.732 40.800 -0.055 0.000 1.416 142 D HN 0.697 nan 8.370 nan 0.000 0.493 143 T N 0.606 115.137 114.554 -0.038 0.000 2.906 143 T HA 0.167 4.517 4.350 -0.001 0.000 0.320 143 T C -1.548 173.125 174.700 -0.045 0.000 1.088 143 T CA -0.388 61.691 62.100 -0.036 0.000 1.120 143 T CB 0.690 69.539 68.868 -0.032 0.000 1.000 143 T HN 0.082 nan 8.240 nan 0.000 0.550 144 P HA -0.089 nan 4.420 nan 0.000 0.216 144 P C 1.325 178.592 177.300 -0.056 0.000 1.153 144 P CA 1.179 64.248 63.100 -0.052 0.000 0.858 144 P CB 0.098 31.769 31.700 -0.049 0.000 0.789 145 E N -0.658 119.514 120.200 -0.047 0.000 2.051 145 E HA -0.183 4.167 4.350 -0.001 0.000 0.192 145 E C 1.951 178.521 176.600 -0.049 0.000 0.991 145 E CA 1.203 57.576 56.400 -0.044 0.000 0.799 145 E CB -0.456 29.223 29.700 -0.035 0.000 0.748 145 E HN 0.063 nan 8.360 nan 0.000 0.449 146 A N 0.831 123.622 122.820 -0.049 0.000 1.898 146 A HA -0.178 4.142 4.320 -0.001 0.000 0.216 146 A C 2.198 179.737 177.584 -0.076 0.000 1.181 146 A CA 1.538 53.542 52.037 -0.054 0.000 0.620 146 A CB -0.493 18.479 19.000 -0.047 0.000 0.819 146 A HN 0.266 nan 8.150 nan 0.000 0.442 147 M N -1.255 118.296 119.600 -0.081 0.000 2.080 147 M HA -0.200 4.279 4.480 -0.001 0.000 0.260 147 M C 2.425 178.650 176.300 -0.124 0.000 1.068 147 M CA 2.110 57.346 55.300 -0.106 0.000 1.109 147 M CB -0.414 32.131 32.600 -0.091 0.000 1.342 147 M HN 0.501 nan 8.290 nan 0.000 0.405 148 R N 0.496 120.936 120.500 -0.101 0.000 2.103 148 R HA -0.174 4.166 4.340 -0.001 0.000 0.242 148 R C 2.108 178.351 176.300 -0.094 0.000 1.142 148 R CA 1.827 57.869 56.100 -0.098 0.000 0.960 148 R CB -0.265 29.989 30.300 -0.076 0.000 0.858 148 R HN 0.394 nan 8.270 nan 0.000 0.439 149 A N 0.880 123.651 122.820 -0.081 0.000 1.969 149 A HA -0.095 4.225 4.320 -0.001 0.000 0.218 149 A C 1.945 179.475 177.584 -0.089 0.000 1.169 149 A CA 1.051 53.050 52.037 -0.063 0.000 0.635 149 A CB -0.254 18.720 19.000 -0.043 0.000 0.810 149 A HN 0.179 nan 8.150 nan 0.000 0.445 150 K N -0.148 120.160 120.400 -0.154 0.000 2.025 150 K HA -0.067 4.253 4.320 -0.001 0.000 0.207 150 K C 2.030 178.382 176.600 -0.414 0.000 1.049 150 K CA 1.342 57.454 56.287 -0.291 0.000 0.933 150 K CB -0.670 31.616 32.500 -0.355 0.000 0.714 150 K HN 0.331 nan 8.250 nan 0.000 0.438 151 V N 1.666 121.382 119.914 -0.330 0.000 2.252 151 V HA -0.296 3.823 4.120 -0.001 0.000 0.249 151 V C 2.488 178.516 176.094 -0.110 0.000 1.056 151 V CA 2.186 64.285 62.300 -0.334 0.000 1.022 151 V CB -0.842 30.793 31.823 -0.314 0.000 0.641 151 V HN 0.340 nan 8.190 nan 0.000 0.445 152 A N -0.885 121.900 122.820 -0.060 0.000 1.978 152 A HA -0.223 4.097 4.320 -0.001 0.000 0.220 152 A C 2.410 180.040 177.584 0.077 0.000 1.170 152 A CA 1.678 53.726 52.037 0.020 0.000 0.636 152 A CB -0.489 18.514 19.000 0.005 0.000 0.810 152 A HN 0.397 nan 8.150 nan 0.000 0.448 153 R N -1.388 119.160 120.500 0.081 0.000 2.075 153 R HA -0.068 4.271 4.340 -0.001 0.000 0.226 153 R C 1.922 178.414 176.300 0.320 0.000 1.114 153 R CA 1.424 57.625 56.100 0.169 0.000 0.972 153 R CB -0.412 29.984 30.300 0.160 0.000 0.869 153 R HN 0.662 nan 8.270 nan 0.000 0.437 154 H N -0.036 119.101 119.070 0.112 0.000 2.395 154 H HA -0.003 4.552 4.556 -0.000 0.000 0.299 154 H C 1.984 177.531 175.328 0.366 0.000 1.070 154 H CA 1.326 57.504 56.048 0.215 0.000 1.356 154 H CB -0.184 29.631 29.762 0.088 0.000 1.401 154 H HN 0.130 nan 8.280 nan 0.000 0.524 155 R N 0.757 121.501 120.500 0.407 0.000 2.091 155 R HA -0.115 4.224 4.340 -0.001 0.000 0.238 155 R C 2.221 178.648 176.300 0.212 0.000 1.136 155 R CA 1.340 57.625 56.100 0.309 0.000 0.959 155 R CB -0.248 30.189 30.300 0.229 0.000 0.856 155 R HN 0.293 nan 8.270 nan 0.000 0.437 156 A N 0.831 123.760 122.820 0.181 0.000 1.972 156 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 156 A C 1.863 179.515 177.584 0.113 0.000 1.169 156 A CA 1.367 53.479 52.037 0.124 0.000 0.635 156 A CB -0.311 18.752 19.000 0.105 0.000 0.810 156 A HN 0.559 nan 8.150 nan 0.000 0.446 157 Q N -1.551 118.351 119.800 0.170 0.000 2.482 157 Q HA 0.254 4.594 4.340 -0.001 0.000 0.209 157 Q C 1.110 177.100 176.000 -0.017 0.000 0.961 157 Q CA 0.388 56.264 55.803 0.121 0.000 0.945 157 Q CB 0.042 28.930 28.738 0.250 0.000 1.012 157 Q HN 0.879 nan 8.270 nan 0.000 0.515 158 G N 0.344 109.161 108.800 0.029 0.000 2.175 158 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.244 158 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.244 158 G C -0.166 174.664 174.900 -0.116 0.000 0.982 158 G CA -0.554 44.502 45.100 -0.073 0.000 0.641 158 G HN 0.268 nan 8.290 nan 0.000 0.527 159 F N 0.806 120.756 119.950 0.001 0.000 2.484 159 F HA 0.505 5.032 4.527 -0.000 0.000 0.360 159 F C 1.617 177.345 175.800 -0.120 0.000 1.101 159 F CA -0.002 57.961 58.000 -0.063 0.000 1.251 159 F CB 1.003 39.972 39.000 -0.052 0.000 1.132 159 F HN -0.191 nan 8.300 nan 0.000 0.570 160 K N 1.926 122.320 120.400 -0.009 0.000 2.313 160 K HA 0.223 4.543 4.320 -0.001 0.000 0.197 160 K C 0.774 177.231 176.600 -0.238 0.000 1.061 160 K CA 0.361 56.608 56.287 -0.068 0.000 0.980 160 K CB 0.361 32.849 32.500 -0.021 0.000 0.888 160 K HN 0.696 nan 8.250 nan 0.000 0.502 161 G N 1.503 110.153 108.800 -0.250 0.000 2.415 161 G HA2 0.477 4.436 3.960 -0.001 0.000 0.327 161 G HA3 0.477 4.436 3.960 -0.001 0.000 0.327 161 G C -1.115 173.532 174.900 -0.422 0.000 1.182 161 G CA -0.330 44.665 45.100 -0.175 0.000 0.924 161 G HN 0.104 nan 8.290 nan 0.000 0.470 162 H N 0.679 119.686 119.070 -0.105 0.000 2.689 162 H HA 0.396 4.951 4.556 -0.000 0.000 0.346 162 H C -0.816 174.449 175.328 -0.105 0.000 1.037 162 H CA -0.533 55.445 56.048 -0.117 0.000 1.234 162 H CB 2.204 31.850 29.762 -0.193 0.000 1.572 162 H HN 0.455 nan 8.280 nan 0.000 0.524 163 S N 4.302 120.042 115.700 0.066 0.000 2.410 163 S HA 0.396 4.866 4.470 -0.001 0.000 0.304 163 S C 0.244 174.855 174.600 0.018 0.000 1.095 163 S CA -0.857 57.354 58.200 0.018 0.000 1.089 163 S CB -0.578 62.645 63.200 0.037 0.000 0.968 163 S HN 0.551 nan 8.310 nan 0.000 0.480 164 I N 2.542 123.109 120.570 -0.005 0.000 2.378 164 I HA 0.641 4.811 4.170 -0.001 0.000 0.291 164 I C -0.464 175.636 176.117 -0.028 0.000 0.992 164 I CA -1.031 60.260 61.300 -0.015 0.000 1.154 164 I CB 1.289 39.284 38.000 -0.008 0.000 1.315 164 I HN 0.221 nan 8.210 nan 0.000 0.448 165 K N 7.889 128.265 120.400 -0.039 0.000 2.276 165 K HA 0.536 4.856 4.320 -0.001 0.000 0.283 165 K C -0.320 176.261 176.600 -0.032 0.000 1.044 165 K CA -0.217 56.046 56.287 -0.039 0.000 0.944 165 K CB 1.553 34.014 32.500 -0.064 0.000 1.012 165 K HN 0.820 nan 8.250 nan 0.000 0.472 166 I N -2.999 117.560 120.570 -0.019 0.000 3.002 166 I HA 0.801 4.971 4.170 -0.001 0.000 0.310 166 I C 0.214 176.326 176.117 -0.009 0.000 1.087 166 I CA -1.085 60.212 61.300 -0.005 0.000 1.017 166 I CB 2.488 40.493 38.000 0.008 0.000 1.226 166 I HN 0.539 nan 8.210 nan 0.000 0.443 167 G N 2.146 110.947 108.800 0.002 0.000 2.508 167 G HA2 0.388 4.348 3.960 -0.001 0.000 0.232 167 G HA3 0.388 4.348 3.960 -0.001 0.000 0.232 167 G C -0.552 174.336 174.900 -0.019 0.000 1.450 167 G CA -0.293 44.772 45.100 -0.059 0.000 0.923 167 G HN 1.090 nan 8.290 nan 0.000 0.559 168 A N 0.853 123.713 122.820 0.068 0.000 2.310 168 A HA 0.893 5.213 4.320 -0.001 0.000 0.299 168 A C 1.059 178.715 177.584 0.121 0.000 1.147 168 A CA 0.463 52.553 52.037 0.088 0.000 0.818 168 A CB 0.724 19.780 19.000 0.095 0.000 1.096 168 A HN 2.107 nan 8.150 nan 0.000 0.495 169 S N 1.580 117.319 115.700 0.064 0.000 2.596 169 S HA 0.127 4.596 4.470 -0.001 0.000 0.260 169 S C 0.700 175.347 174.600 0.078 0.000 1.336 169 S CA -0.046 58.193 58.200 0.065 0.000 0.993 169 S CB 0.514 63.734 63.200 0.033 0.000 0.923 169 S HN 0.662 nan 8.310 nan 0.000 0.567 170 E N 1.356 121.598 120.200 0.069 0.000 2.058 170 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 170 E C 2.389 179.004 176.600 0.024 0.000 0.997 170 E CA 1.672 58.099 56.400 0.045 0.000 0.801 170 E CB -1.103 28.618 29.700 0.035 0.000 0.746 170 E HN 0.845 nan 8.360 nan 0.000 0.450 171 A N 1.127 123.960 122.820 0.021 0.000 2.019 171 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 171 A C 1.901 179.492 177.584 0.010 0.000 1.164 171 A CA 1.493 53.538 52.037 0.012 0.000 0.644 171 A CB -0.387 18.620 19.000 0.011 0.000 0.805 171 A HN 0.219 nan 8.150 nan 0.000 0.449 172 E N -2.152 118.058 120.200 0.016 0.000 2.371 172 E HA 0.243 4.593 4.350 -0.001 0.000 0.194 172 E C 1.235 177.840 176.600 0.008 0.000 1.012 172 E CA 0.432 56.840 56.400 0.012 0.000 0.860 172 E CB 0.058 29.768 29.700 0.018 0.000 0.811 172 E HN 0.709 nan 8.360 nan 0.000 0.502 173 G N -0.163 108.642 108.800 0.009 0.000 2.318 173 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.172 173 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.172 173 G C 0.749 175.642 174.900 -0.012 0.000 1.002 173 G CA -0.263 44.834 45.100 -0.005 0.000 0.697 173 G HN 0.615 nan 8.290 nan 0.000 0.483 174 G N 0.871 109.684 108.800 0.022 0.000 2.594 174 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.297 174 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.297 174 G C -0.604 174.226 174.900 -0.117 0.000 1.273 174 G CA 1.134 46.242 45.100 0.013 0.000 0.974 174 G HN 0.674 nan 8.290 nan 0.000 0.552 175 P HA 0.050 nan 4.420 nan 0.000 0.218 175 P C 2.141 179.333 177.300 -0.180 0.000 1.149 175 P CA 2.932 65.756 63.100 -0.461 0.000 0.817 175 P CB -0.301 31.091 31.700 -0.513 0.000 0.785 176 A N -0.660 122.082 122.820 -0.131 0.000 1.930 176 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 176 A C 2.105 179.654 177.584 -0.058 0.000 1.175 176 A CA 1.332 53.320 52.037 -0.081 0.000 0.627 176 A CB -1.593 17.368 19.000 -0.065 0.000 0.815 176 A HN 0.158 nan 8.150 nan 0.000 0.443 177 L N 0.171 121.367 121.223 -0.046 0.000 2.005 177 L HA -0.147 4.193 4.340 -0.001 0.000 0.207 177 L C 1.673 178.530 176.870 -0.022 0.000 1.072 177 L CA 2.496 57.320 54.840 -0.027 0.000 0.744 177 L CB -0.690 41.363 42.059 -0.010 0.000 0.895 177 L HN 0.337 nan 8.230 nan 0.000 0.433 178 D N -0.125 120.272 120.400 -0.005 0.000 2.149 178 D HA -0.170 4.469 4.640 -0.001 0.000 0.198 178 D C 2.120 178.407 176.300 -0.021 0.000 0.990 178 D CA 1.490 55.496 54.000 0.010 0.000 0.839 178 D CB -0.072 40.778 40.800 0.082 0.000 0.948 178 D HN 0.531 nan 8.370 nan 0.000 0.460 179 A N 1.054 123.850 122.820 -0.040 0.000 1.898 179 A HA -0.178 4.142 4.320 -0.001 0.000 0.216 179 A C 2.107 179.658 177.584 -0.055 0.000 1.181 179 A CA 1.314 53.320 52.037 -0.050 0.000 0.620 179 A CB -0.462 18.503 19.000 -0.058 0.000 0.819 179 A HN 0.163 nan 8.150 nan 0.000 0.442 180 E N -0.357 119.812 120.200 -0.051 0.000 2.077 180 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 180 E C 2.318 178.883 176.600 -0.059 0.000 0.989 180 E CA 1.293 57.661 56.400 -0.053 0.000 0.800 180 E CB -0.171 29.501 29.700 -0.045 0.000 0.746 180 E HN 0.527 nan 8.360 nan 0.000 0.452 181 R N 0.469 120.938 120.500 -0.053 0.000 2.082 181 R HA -0.162 4.177 4.340 -0.001 0.000 0.234 181 R C 2.457 178.711 176.300 -0.077 0.000 1.136 181 R CA 1.568 57.633 56.100 -0.059 0.000 0.935 181 R CB -0.489 29.783 30.300 -0.046 0.000 0.842 181 R HN 0.184 nan 8.270 nan 0.000 0.430 182 I N 0.555 121.080 120.570 -0.075 0.000 2.151 182 I HA -0.337 3.833 4.170 -0.001 0.000 0.243 182 I C 2.714 178.751 176.117 -0.134 0.000 1.080 182 I CA 1.976 63.216 61.300 -0.100 0.000 1.339 182 I CB -0.789 37.160 38.000 -0.086 0.000 1.039 182 I HN 0.441 nan 8.210 nan 0.000 0.409 183 T N -0.631 113.856 114.554 -0.110 0.000 2.746 183 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 183 T C 1.990 176.615 174.700 -0.125 0.000 1.039 183 T CA 1.146 63.177 62.100 -0.116 0.000 1.142 183 T CB -0.600 68.217 68.868 -0.085 0.000 0.866 183 T HN 0.365 nan 8.240 nan 0.000 0.444 184 A N 0.623 123.380 122.820 -0.106 0.000 1.898 184 A HA -0.003 4.316 4.320 -0.001 0.000 0.216 184 A C 2.753 180.262 177.584 -0.125 0.000 1.181 184 A CA 1.429 53.406 52.037 -0.100 0.000 0.620 184 A CB -1.391 17.561 19.000 -0.079 0.000 0.819 184 A HN 0.719 nan 8.150 nan 0.000 0.442 185 C N -0.532 118.681 119.300 -0.145 0.000 2.432 185 C HA 0.040 4.500 4.460 -0.001 0.000 0.282 185 C C 2.221 177.038 174.990 -0.288 0.000 1.388 185 C CA 0.491 59.411 59.018 -0.164 0.000 1.777 185 C CB -1.064 26.603 27.740 -0.122 0.000 1.882 185 C HN 0.533 nan 8.230 nan 0.000 0.520 186 L N 0.471 121.466 121.223 -0.381 0.000 2.529 186 L HA 0.108 4.448 4.340 -0.001 0.000 0.223 186 L C 2.624 179.335 176.870 -0.266 0.000 1.113 186 L CA 0.958 55.478 54.840 -0.533 0.000 0.861 186 L CB -1.288 40.466 42.059 -0.508 0.000 1.012 186 L HN 0.273 nan 8.230 nan 0.000 0.461 187 A N -0.248 122.469 122.820 -0.171 0.000 2.076 187 A HA -0.176 4.143 4.320 -0.001 0.000 0.220 187 A C 1.380 178.925 177.584 -0.064 0.000 1.160 187 A CA 1.546 53.522 52.037 -0.102 0.000 0.653 187 A CB -0.210 18.741 19.000 -0.081 0.000 0.801 187 A HN 0.388 nan 8.150 nan 0.000 0.455 188 D N -1.390 118.981 120.400 -0.050 0.000 2.440 188 D HA 0.093 4.732 4.640 -0.001 0.000 0.216 188 D C 0.434 176.758 176.300 0.039 0.000 1.150 188 D CA -0.300 53.698 54.000 -0.003 0.000 0.832 188 D CB -0.080 40.725 40.800 0.007 0.000 0.992 188 D HN 0.395 nan 8.370 nan 0.000 0.502 189 R N 1.481 121.998 120.500 0.028 0.000 2.474 189 R HA -0.123 4.217 4.340 -0.001 0.000 0.290 189 R C -0.061 176.308 176.300 0.115 0.000 0.918 189 R CA 0.709 56.876 56.100 0.112 0.000 1.130 189 R CB 0.301 30.627 30.300 0.044 0.000 0.881 189 R HN -0.116 nan 8.270 nan 0.000 0.416 190 Q N 4.393 124.288 119.800 0.159 0.000 2.297 190 Q HA 0.458 4.798 4.340 -0.001 0.000 0.268 190 Q C -2.386 173.687 176.000 0.123 0.000 1.045 190 Q CA -2.160 53.714 55.803 0.118 0.000 0.861 190 Q CB 1.818 30.623 28.738 0.111 0.000 1.344 190 Q HN 0.445 nan 8.270 nan 0.000 0.452 191 P HA 0.079 nan 4.420 nan 0.000 0.265 191 P C -0.048 177.306 177.300 0.090 0.000 1.187 191 P CA 1.344 64.494 63.100 0.083 0.000 0.766 191 P CB 0.432 32.167 31.700 0.059 0.000 0.820 192 G N 0.889 109.746 108.800 0.095 0.000 2.143 192 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.248 192 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.248 192 G C -0.072 174.890 174.900 0.103 0.000 0.991 192 G CA -0.228 44.923 45.100 0.085 0.000 0.689 192 G HN 0.569 nan 8.290 nan 0.000 0.522 193 E N -1.532 118.757 120.200 0.148 0.000 2.248 193 E HA 0.567 4.917 4.350 -0.001 0.000 0.272 193 E C -0.678 176.032 176.600 0.184 0.000 1.008 193 E CA -0.917 55.562 56.400 0.131 0.000 0.856 193 E CB 1.288 31.102 29.700 0.191 0.000 1.120 193 E HN 0.263 nan 8.360 nan 0.000 0.397 194 W N 2.705 123.885 121.300 -0.200 0.000 2.739 194 W HA 0.380 5.040 4.660 -0.000 0.000 0.331 194 W C -1.775 174.570 176.519 -0.290 0.000 1.049 194 W CA -0.534 56.735 57.345 -0.128 0.000 1.234 194 W CB 0.900 30.309 29.460 -0.085 0.000 1.404 194 W HN 0.419 nan 8.180 nan 0.000 0.477 195 Y N 6.579 126.535 120.300 -0.573 0.000 2.350 195 Y HA 0.551 5.101 4.550 -0.001 0.000 0.338 195 Y C -0.729 174.660 175.900 -0.851 0.000 0.961 195 Y CA -1.114 56.681 58.100 -0.510 0.000 1.100 195 Y CB 1.694 40.020 38.460 -0.224 0.000 1.179 195 Y HN 0.219 nan 8.280 nan 0.000 0.454 196 L N 3.529 124.398 121.223 -0.591 0.000 2.319 196 L HA 0.841 5.181 4.340 -0.001 0.000 0.281 196 L C -0.540 176.226 176.870 -0.174 0.000 1.005 196 L CA -0.705 53.857 54.840 -0.464 0.000 0.828 196 L CB 1.199 42.958 42.059 -0.499 0.000 1.227 196 L HN 0.700 nan 8.230 nan 0.000 0.415 197 A N 3.484 126.231 122.820 -0.122 0.000 2.294 197 A HA 0.456 4.776 4.320 -0.001 0.000 0.316 197 A C -0.685 176.873 177.584 -0.043 0.000 1.359 197 A CA -0.475 51.524 52.037 -0.063 0.000 0.956 197 A CB -0.075 18.893 19.000 -0.053 0.000 1.155 197 A HN 0.658 nan 8.150 nan 0.000 0.544 198 D N 3.016 123.399 120.400 -0.029 0.000 2.317 198 D HA 0.502 5.141 4.640 -0.001 0.000 0.234 198 D C 0.754 177.050 176.300 -0.006 0.000 1.112 198 D CA 0.225 54.219 54.000 -0.010 0.000 0.840 198 D CB 1.521 42.320 40.800 -0.002 0.000 1.078 198 D HN 0.405 nan 8.370 nan 0.000 0.486 199 A N 3.829 126.646 122.820 -0.005 0.000 2.275 199 A HA 0.075 4.395 4.320 -0.001 0.000 0.212 199 A C 0.780 178.367 177.584 0.006 0.000 1.201 199 A CA -0.169 51.861 52.037 -0.011 0.000 0.843 199 A CB -0.677 18.305 19.000 -0.030 0.000 0.873 199 A HN 0.782 nan 8.150 nan 0.000 0.492 200 N N 0.915 119.636 118.700 0.034 0.000 2.707 200 N HA -0.237 4.503 4.740 -0.001 0.000 0.253 200 N C 0.040 175.581 175.510 0.051 0.000 0.998 200 N CA 0.937 54.034 53.050 0.077 0.000 0.751 200 N CB -1.779 36.782 38.487 0.123 0.000 0.920 200 N HN 0.713 nan 8.380 nan 0.000 0.539 201 N N -3.129 115.580 118.700 0.016 0.000 2.741 201 N HA -0.204 4.535 4.740 -0.001 0.000 0.250 201 N C 0.825 176.328 175.510 -0.011 0.000 1.115 201 N CA 0.572 53.620 53.050 -0.003 0.000 0.724 201 N CB -0.936 37.549 38.487 -0.003 0.000 1.090 201 N HN 0.670 nan 8.380 nan 0.000 0.558 202 G N -0.468 108.315 108.800 -0.027 0.000 3.159 202 G HA2 0.326 4.286 3.960 -0.001 0.000 0.232 202 G HA3 0.326 4.286 3.960 -0.001 0.000 0.232 202 G C 0.393 175.218 174.900 -0.125 0.000 1.116 202 G CA -0.117 44.952 45.100 -0.053 0.000 0.767 202 G HN 0.146 nan 8.290 nan 0.000 0.547 203 L N 2.084 123.223 121.223 -0.139 0.000 2.322 203 L HA 0.414 4.754 4.340 -0.001 0.000 0.279 203 L C 0.826 177.640 176.870 -0.094 0.000 1.036 203 L CA -0.925 53.784 54.840 -0.218 0.000 0.807 203 L CB 1.525 43.475 42.059 -0.181 0.000 1.226 203 L HN 0.051 nan 8.230 nan 0.000 0.433 204 T N -1.386 113.132 114.554 -0.061 0.000 2.860 204 T HA 0.166 4.515 4.350 -0.001 0.000 0.299 204 T C 1.323 176.046 174.700 0.038 0.000 1.045 204 T CA -0.851 61.254 62.100 0.008 0.000 1.071 204 T CB 1.480 70.371 68.868 0.037 0.000 0.985 204 T HN 0.279 nan 8.240 nan 0.000 0.537 205 V N 1.132 121.063 119.914 0.028 0.000 2.332 205 V HA -0.149 3.971 4.120 -0.001 0.000 0.248 205 V C 2.894 179.016 176.094 0.046 0.000 1.055 205 V CA 2.179 64.496 62.300 0.028 0.000 1.038 205 V CB -0.993 30.837 31.823 0.013 0.000 0.651 205 V HN 1.046 nan 8.190 nan 0.000 0.450 206 E N 0.176 120.406 120.200 0.051 0.000 2.085 206 E HA -0.310 4.040 4.350 -0.001 0.000 0.194 206 E C 2.172 178.812 176.600 0.066 0.000 0.994 206 E CA 2.157 58.584 56.400 0.045 0.000 0.801 206 E CB -0.233 29.489 29.700 0.038 0.000 0.743 206 E HN 0.837 nan 8.360 nan 0.000 0.453 207 H N -0.170 118.895 119.070 -0.008 0.000 2.321 207 H HA -0.073 4.482 4.556 -0.001 0.000 0.300 207 H C 1.979 177.299 175.328 -0.014 0.000 1.087 207 H CA 2.318 58.360 56.048 -0.010 0.000 1.319 207 H CB -0.113 29.645 29.762 -0.007 0.000 1.379 207 H HN 0.239 nan 8.280 nan 0.000 0.501 208 A N 0.774 123.725 122.820 0.218 0.000 1.908 208 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 208 A C 2.515 180.126 177.584 0.044 0.000 1.181 208 A CA 1.607 53.721 52.037 0.128 0.000 0.627 208 A CB -0.874 18.168 19.000 0.069 0.000 0.818 208 A HN 0.497 nan 8.150 nan 0.000 0.445 209 L N -1.336 119.902 121.223 0.025 0.000 2.056 209 L HA -0.182 4.158 4.340 -0.001 0.000 0.207 209 L C 2.896 179.753 176.870 -0.020 0.000 1.078 209 L CA 1.443 56.283 54.840 -0.000 0.000 0.749 209 L CB -0.453 41.606 42.059 0.001 0.000 0.901 209 L HN 0.364 nan 8.230 nan 0.000 0.433 210 R N -0.599 119.878 120.500 -0.038 0.000 2.073 210 R HA -0.190 4.150 4.340 -0.001 0.000 0.234 210 R C 2.321 178.570 176.300 -0.084 0.000 1.134 210 R CA 1.534 57.591 56.100 -0.071 0.000 0.952 210 R CB -0.330 29.906 30.300 -0.106 0.000 0.850 210 R HN 0.308 nan 8.270 nan 0.000 0.433 211 M N 0.366 119.907 119.600 -0.097 0.000 2.080 211 M HA -0.188 4.292 4.480 -0.001 0.000 0.260 211 M C 1.595 177.868 176.300 -0.045 0.000 1.068 211 M CA 1.595 56.847 55.300 -0.080 0.000 1.109 211 M CB 0.003 32.581 32.600 -0.037 0.000 1.342 211 M HN 0.113 nan 8.290 nan 0.000 0.405 212 L N -0.181 121.025 121.223 -0.028 0.000 2.042 212 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 212 L C 2.724 179.576 176.870 -0.030 0.000 1.076 212 L CA 1.923 56.748 54.840 -0.025 0.000 0.749 212 L CB -1.498 40.551 42.059 -0.017 0.000 0.893 212 L HN 0.362 nan 8.230 nan 0.000 0.432 213 S N -1.194 114.486 115.700 -0.033 0.000 2.399 213 S HA -0.112 4.357 4.470 -0.001 0.000 0.231 213 S C 2.016 176.594 174.600 -0.037 0.000 1.022 213 S CA 0.950 59.131 58.200 -0.032 0.000 0.983 213 S CB -0.100 63.081 63.200 -0.032 0.000 0.803 213 S HN 0.372 nan 8.310 nan 0.000 0.480 214 L N 0.924 122.120 121.223 -0.045 0.000 2.240 214 L HA 0.153 4.492 4.340 -0.001 0.000 0.211 214 L C 0.263 177.105 176.870 -0.046 0.000 1.106 214 L CA -0.129 54.682 54.840 -0.048 0.000 0.793 214 L CB -0.259 41.764 42.059 -0.060 0.000 0.927 214 L HN 0.245 nan 8.230 nan 0.000 0.446 215 L N 1.781 122.976 121.223 -0.046 0.000 2.578 215 L HA 0.033 4.372 4.340 -0.001 0.000 0.279 215 L C -1.640 175.204 176.870 -0.043 0.000 1.227 215 L CA -1.198 53.613 54.840 -0.047 0.000 0.900 215 L CB -0.590 41.442 42.059 -0.046 0.000 1.144 215 L HN -0.075 nan 8.230 nan 0.000 0.496 216 P HA 0.250 nan 4.420 nan 0.000 0.274 216 P C -2.592 174.685 177.300 -0.039 0.000 1.237 216 P CA -1.247 61.828 63.100 -0.041 0.000 0.793 216 P CB -0.247 31.425 31.700 -0.045 0.000 0.977 217 P HA 0.053 nan 4.420 nan 0.000 0.271 217 P C 0.685 177.967 177.300 -0.030 0.000 1.244 217 P CA 0.516 63.600 63.100 -0.027 0.000 0.793 217 P CB -0.123 31.565 31.700 -0.021 0.000 0.984 218 G N -0.552 108.234 108.800 -0.025 0.000 2.160 218 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.244 218 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.244 218 G C -0.198 174.681 174.900 -0.035 0.000 1.022 218 G CA -0.135 44.951 45.100 -0.023 0.000 0.741 218 G HN 0.434 nan 8.290 nan 0.000 0.508 219 L N 0.048 121.244 121.223 -0.044 0.000 2.343 219 L HA 0.499 4.838 4.340 -0.001 0.000 0.275 219 L C -0.029 176.813 176.870 -0.046 0.000 1.056 219 L CA -0.891 53.908 54.840 -0.067 0.000 0.804 219 L CB 1.417 43.423 42.059 -0.089 0.000 1.203 219 L HN 0.076 nan 8.230 nan 0.000 0.440 220 D N 3.407 123.776 120.400 -0.052 0.000 2.499 220 D HA 0.378 5.017 4.640 -0.001 0.000 0.225 220 D C -1.127 175.163 176.300 -0.017 0.000 1.124 220 D CA -0.141 53.862 54.000 0.005 0.000 0.938 220 D CB 0.457 41.304 40.800 0.079 0.000 1.014 220 D HN 0.210 nan 8.370 nan 0.000 0.517 221 I N 2.857 123.402 120.570 -0.042 0.000 2.619 221 I HA 0.376 4.546 4.170 -0.001 0.000 0.292 221 I C -1.501 174.565 176.117 -0.085 0.000 1.100 221 I CA -0.788 60.462 61.300 -0.085 0.000 1.043 221 I CB 2.188 40.132 38.000 -0.094 0.000 1.239 221 I HN -0.033 nan 8.210 nan 0.000 0.420 222 V N 7.367 127.185 119.914 -0.160 0.000 2.459 222 V HA 0.471 4.590 4.120 -0.001 0.000 0.295 222 V C -0.575 175.462 176.094 -0.096 0.000 1.029 222 V CA -0.771 61.469 62.300 -0.101 0.000 0.874 222 V CB 1.551 33.326 31.823 -0.079 0.000 0.985 222 V HN 0.609 nan 8.190 nan 0.000 0.438 223 L N 4.617 125.814 121.223 -0.042 0.000 2.275 223 L HA 0.553 4.893 4.340 -0.001 0.000 0.288 223 L C -0.078 176.780 176.870 -0.019 0.000 1.046 223 L CA 0.302 55.121 54.840 -0.035 0.000 0.805 223 L CB 1.120 43.164 42.059 -0.026 0.000 1.193 223 L HN 0.839 nan 8.230 nan 0.000 0.426 224 E N 5.118 125.307 120.200 -0.019 0.000 2.171 224 E HA 0.584 4.934 4.350 -0.001 0.000 0.271 224 E C -0.060 176.538 176.600 -0.003 0.000 0.916 224 E CA -0.297 56.104 56.400 0.001 0.000 0.774 224 E CB 1.349 31.060 29.700 0.018 0.000 1.128 224 E HN 1.017 nan 8.360 nan 0.000 0.403 225 A N 5.174 127.990 122.820 -0.007 0.000 2.466 225 A HA -0.117 4.202 4.320 -0.001 0.000 0.295 225 A C -1.808 175.764 177.584 -0.020 0.000 1.465 225 A CA 0.536 52.566 52.037 -0.011 0.000 0.744 225 A CB -1.305 17.706 19.000 0.019 0.000 1.098 225 A HN 0.728 nan 8.150 nan 0.000 0.402 226 P HA 0.015 nan 4.420 nan 0.000 0.217 226 P C 0.592 177.870 177.300 -0.038 0.000 1.151 226 P CA 1.304 64.385 63.100 -0.032 0.000 0.828 226 P CB 0.003 31.684 31.700 -0.032 0.000 0.788 227 C N -1.310 117.965 119.300 -0.041 0.000 2.848 227 C HA 0.692 5.152 4.460 -0.001 0.000 0.317 227 C C 1.951 176.928 174.990 -0.021 0.000 1.260 227 C CA -0.144 58.854 59.018 -0.034 0.000 1.656 227 C CB 1.207 28.927 27.740 -0.034 0.000 2.174 227 C HN 0.143 nan 8.230 nan 0.000 0.479 228 A N 0.854 123.670 122.820 -0.008 0.000 2.119 228 A HA 0.246 4.566 4.320 -0.001 0.000 0.216 228 A C 0.937 178.539 177.584 0.030 0.000 1.152 228 A CA 1.337 53.379 52.037 0.007 0.000 0.708 228 A CB -0.274 18.732 19.000 0.009 0.000 0.805 228 A HN 1.136 nan 8.150 nan 0.000 0.460 229 S N -3.891 111.832 115.700 0.039 0.000 2.627 229 S HA 0.389 4.859 4.470 -0.001 0.000 0.283 229 S C 0.460 175.131 174.600 0.119 0.000 1.127 229 S CA -0.561 57.695 58.200 0.095 0.000 0.863 229 S CB 0.451 63.705 63.200 0.091 0.000 1.121 229 S HN 0.357 nan 8.310 nan 0.000 0.479 230 W N 1.218 122.516 121.300 -0.004 0.000 2.335 230 W HA -0.175 4.485 4.660 -0.001 0.000 0.311 230 W C 2.265 178.786 176.519 0.003 0.000 1.213 230 W CA 2.413 59.758 57.345 0.000 0.000 1.274 230 W CB -0.795 28.665 29.460 0.001 0.000 1.148 230 W HN 0.935 nan 8.180 nan 0.000 0.498 231 A N 0.276 123.235 122.820 0.231 0.000 1.930 231 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 231 A C 1.796 179.407 177.584 0.045 0.000 1.175 231 A CA 1.879 53.997 52.037 0.136 0.000 0.627 231 A CB -0.854 18.216 19.000 0.117 0.000 0.815 231 A HN 0.438 nan 8.150 nan 0.000 0.443 232 E N -0.812 119.405 120.200 0.029 0.000 2.072 232 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 232 E C 2.065 178.638 176.600 -0.044 0.000 0.985 232 E CA 1.558 57.957 56.400 -0.002 0.000 0.801 232 E CB -0.302 29.399 29.700 0.002 0.000 0.750 232 E HN 0.583 nan 8.360 nan 0.000 0.452 233 T N 1.205 115.703 114.554 -0.094 0.000 2.746 233 T HA -0.152 4.197 4.350 -0.001 0.000 0.267 233 T C 1.737 176.333 174.700 -0.172 0.000 1.039 233 T CA 1.000 63.002 62.100 -0.163 0.000 1.142 233 T CB -0.076 68.628 68.868 -0.272 0.000 0.866 233 T HN 0.058 nan 8.240 nan 0.000 0.444 234 K N 0.699 120.991 120.400 -0.181 0.000 2.097 234 K HA -0.077 4.243 4.320 -0.001 0.000 0.206 234 K C 2.772 179.340 176.600 -0.053 0.000 1.049 234 K CA 1.205 57.422 56.287 -0.116 0.000 0.933 234 K CB -0.277 32.195 32.500 -0.046 0.000 0.717 234 K HN 0.227 nan 8.250 nan 0.000 0.442 235 S N 1.088 116.768 115.700 -0.033 0.000 2.356 235 S HA -0.137 4.333 4.470 -0.001 0.000 0.223 235 S C 1.913 176.501 174.600 -0.021 0.000 1.032 235 S CA 0.981 59.173 58.200 -0.015 0.000 1.005 235 S CB -0.171 63.027 63.200 -0.003 0.000 0.867 235 S HN 0.261 nan 8.310 nan 0.000 0.449 236 L N 2.163 123.367 121.223 -0.032 0.000 2.056 236 L HA 0.090 4.430 4.340 -0.001 0.000 0.207 236 L C 2.358 179.208 176.870 -0.034 0.000 1.078 236 L CA 2.043 56.865 54.840 -0.029 0.000 0.749 236 L CB -0.942 41.097 42.059 -0.033 0.000 0.901 236 L HN 0.251 nan 8.230 nan 0.000 0.433 237 R N 0.547 121.016 120.500 -0.052 0.000 2.133 237 R HA -0.169 4.171 4.340 -0.001 0.000 0.247 237 R C 2.058 178.341 176.300 -0.030 0.000 1.151 237 R CA 1.816 57.886 56.100 -0.050 0.000 0.971 237 R CB -1.051 29.204 30.300 -0.075 0.000 0.866 237 R HN 0.519 nan 8.270 nan 0.000 0.447 238 A N -0.358 122.448 122.820 -0.023 0.000 2.067 238 A HA -0.027 4.293 4.320 -0.001 0.000 0.219 238 A C 1.493 179.072 177.584 -0.009 0.000 1.158 238 A CA 1.410 53.440 52.037 -0.012 0.000 0.661 238 A CB -0.125 18.872 19.000 -0.006 0.000 0.801 238 A HN 0.352 nan 8.150 nan 0.000 0.452 239 R N -2.100 118.393 120.500 -0.011 0.000 2.668 239 R HA 0.254 4.594 4.340 -0.001 0.000 0.435 239 R C -1.062 175.232 176.300 -0.010 0.000 1.059 239 R CA -0.101 55.993 56.100 -0.009 0.000 1.073 239 R CB 0.790 31.086 30.300 -0.006 0.000 1.401 239 R HN 0.351 nan 8.270 nan 0.000 0.590 240 C N -0.224 119.069 119.300 -0.012 0.000 2.397 240 C HA 0.659 5.118 4.460 -0.001 0.000 0.325 240 C C 1.231 176.215 174.990 -0.010 0.000 1.201 240 C CA -0.350 58.661 59.018 -0.013 0.000 1.377 240 C CB 1.052 28.781 27.740 -0.017 0.000 2.038 240 C HN 0.605 nan 8.230 nan 0.000 0.457 241 A N 4.663 127.479 122.820 -0.008 0.000 2.195 241 A HA 0.338 4.657 4.320 -0.001 0.000 0.210 241 A C 0.503 178.087 177.584 -0.000 0.000 1.165 241 A CA 0.356 52.392 52.037 -0.003 0.000 0.806 241 A CB -0.147 18.851 19.000 -0.003 0.000 0.847 241 A HN 0.692 nan 8.150 nan 0.000 0.482 242 L N 0.842 122.062 121.223 -0.004 0.000 2.417 242 L HA 0.337 4.677 4.340 -0.001 0.000 0.268 242 L C -2.188 174.686 176.870 0.007 0.000 1.158 242 L CA -1.937 52.902 54.840 -0.001 0.000 0.819 242 L CB -0.008 42.045 42.059 -0.011 0.000 1.112 242 L HN 0.022 nan 8.230 nan 0.000 0.458 243 P HA 0.151 nan 4.420 nan 0.000 0.268 243 P C -1.015 176.299 177.300 0.023 0.000 1.205 243 P CA -0.291 62.830 63.100 0.035 0.000 0.771 243 P CB 0.540 32.285 31.700 0.074 0.000 0.858 244 L N 4.006 125.238 121.223 0.015 0.000 2.341 244 L HA 0.562 4.901 4.340 -0.001 0.000 0.278 244 L C -1.015 175.862 176.870 0.011 0.000 1.005 244 L CA -0.641 54.197 54.840 -0.003 0.000 0.818 244 L CB 1.281 43.320 42.059 -0.033 0.000 1.259 244 L HN 0.266 nan 8.230 nan 0.000 0.418 245 L N 5.284 126.518 121.223 0.019 0.000 2.341 245 L HA 0.623 4.963 4.340 -0.001 0.000 0.278 245 L C -1.421 175.454 176.870 0.008 0.000 1.005 245 L CA -0.424 54.438 54.840 0.036 0.000 0.818 245 L CB 1.377 43.492 42.059 0.093 0.000 1.259 245 L HN 0.555 nan 8.230 nan 0.000 0.418 246 L N 4.393 125.614 121.223 -0.003 0.000 2.334 246 L HA 0.474 4.813 4.340 -0.001 0.000 0.275 246 L C -0.448 176.436 176.870 0.023 0.000 1.036 246 L CA -0.339 54.491 54.840 -0.017 0.000 0.807 246 L CB 1.743 43.764 42.059 -0.062 0.000 1.231 246 L HN 0.703 nan 8.230 nan 0.000 0.438 247 D N 0.076 120.495 120.400 0.030 0.000 3.000 247 D HA -0.006 4.634 4.640 -0.001 0.000 0.190 247 D C 1.376 177.702 176.300 0.043 0.000 1.503 247 D CA 0.206 54.244 54.000 0.063 0.000 1.496 247 D CB 0.277 41.134 40.800 0.096 0.000 1.163 247 D HN 0.481 nan 8.370 nan 0.000 0.231 248 E N 0.389 120.583 120.200 -0.010 0.000 2.147 248 E HA -0.110 4.239 4.350 -0.001 0.000 0.199 248 E C 2.034 178.618 176.600 -0.027 0.000 1.005 248 E CA 0.998 57.323 56.400 -0.124 0.000 0.810 248 E CB -0.178 29.402 29.700 -0.200 0.000 0.736 248 E HN 0.345 nan 8.360 nan 0.000 0.460 249 L N 0.370 121.617 121.223 0.041 0.000 2.465 249 L HA -0.001 4.338 4.340 -0.001 0.000 0.224 249 L C 0.254 177.258 176.870 0.224 0.000 1.145 249 L CA 0.033 54.968 54.840 0.159 0.000 0.834 249 L CB 0.002 42.168 42.059 0.178 0.000 0.944 249 L HN 0.103 nan 8.230 nan 0.000 0.451 250 I N 0.369 121.022 120.570 0.138 0.000 2.337 250 I HA 0.135 4.305 4.170 -0.001 0.000 0.285 250 I C 0.546 176.717 176.117 0.091 0.000 1.041 250 I CA 0.326 61.708 61.300 0.137 0.000 1.199 250 I CB 1.187 39.254 38.000 0.111 0.000 1.370 250 I HN 0.261 nan 8.210 nan 0.000 0.470 251 Q N 2.639 122.491 119.800 0.086 0.000 2.532 251 Q HA 0.089 4.428 4.340 -0.001 0.000 0.247 251 Q C 0.773 176.825 176.000 0.086 0.000 0.872 251 Q CA 0.348 56.196 55.803 0.074 0.000 0.963 251 Q CB 0.745 29.517 28.738 0.056 0.000 1.159 251 Q HN 0.760 nan 8.270 nan 0.000 0.598 252 T N -1.567 113.035 114.554 0.080 0.000 2.936 252 T HA 0.250 4.600 4.350 -0.001 0.000 0.282 252 T C 0.597 175.338 174.700 0.070 0.000 1.003 252 T CA -0.568 61.586 62.100 0.091 0.000 1.005 252 T CB 1.546 70.460 68.868 0.077 0.000 1.097 252 T HN -0.125 nan 8.240 nan 0.000 0.532 253 E N 0.524 120.764 120.200 0.068 0.000 2.110 253 E HA -0.052 4.298 4.350 -0.001 0.000 0.193 253 E C 2.378 179.001 176.600 0.039 0.000 0.988 253 E CA 1.905 58.329 56.400 0.040 0.000 0.804 253 E CB -0.783 28.934 29.700 0.028 0.000 0.745 253 E HN 0.926 nan 8.360 nan 0.000 0.458 254 T N -0.899 113.676 114.554 0.035 0.000 2.915 254 T HA -0.144 4.206 4.350 -0.001 0.000 0.269 254 T C 1.280 175.974 174.700 -0.010 0.000 1.071 254 T CA 1.187 63.292 62.100 0.008 0.000 1.132 254 T CB -0.206 68.656 68.868 -0.009 0.000 0.878 254 T HN -0.071 nan 8.240 nan 0.000 0.479 255 D N 1.490 121.893 120.400 0.006 0.000 2.104 255 D HA -0.015 4.624 4.640 -0.001 0.000 0.194 255 D C 2.152 178.548 176.300 0.159 0.000 0.994 255 D CA 0.810 54.830 54.000 0.034 0.000 0.830 255 D CB -0.426 40.432 40.800 0.097 0.000 0.959 255 D HN 0.339 nan 8.370 nan 0.000 0.452 256 L N 0.624 121.921 121.223 0.124 0.000 2.046 256 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 256 L C 2.334 179.273 176.870 0.116 0.000 1.077 256 L CA 0.553 55.467 54.840 0.124 0.000 0.747 256 L CB -0.179 41.922 42.059 0.070 0.000 0.896 256 L HN 0.062 nan 8.230 nan 0.000 0.432 257 I N 0.102 120.718 120.570 0.078 0.000 2.208 257 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 257 I C 2.850 179.021 176.117 0.090 0.000 1.097 257 I CA 1.666 63.004 61.300 0.064 0.000 1.363 257 I CB -1.615 36.405 38.000 0.033 0.000 1.051 257 I HN 0.188 nan 8.210 nan 0.000 0.413 258 A N 0.886 123.758 122.820 0.085 0.000 1.933 258 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 258 A C 2.578 180.402 177.584 0.401 0.000 1.175 258 A CA 2.019 54.129 52.037 0.122 0.000 0.628 258 A CB -0.749 18.135 19.000 -0.193 0.000 0.814 258 A HN 0.425 nan 8.150 nan 0.000 0.444 259 A N -0.101 123.008 122.820 0.480 0.000 1.898 259 A HA -0.056 4.263 4.320 -0.001 0.000 0.216 259 A C 2.109 179.796 177.584 0.171 0.000 1.181 259 A CA 1.470 53.716 52.037 0.348 0.000 0.620 259 A CB -0.584 18.548 19.000 0.221 0.000 0.819 259 A HN 0.495 nan 8.150 nan 0.000 0.442 260 I N -0.988 119.663 120.570 0.136 0.000 2.179 260 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 260 I C 2.662 178.830 176.117 0.086 0.000 1.088 260 I CA 1.820 63.172 61.300 0.086 0.000 1.357 260 I CB -0.262 37.777 38.000 0.066 0.000 1.051 260 I HN 0.311 nan 8.210 nan 0.000 0.409 261 R N 1.289 121.850 120.500 0.101 0.000 2.091 261 R HA -0.198 4.142 4.340 -0.001 0.000 0.238 261 R C 1.457 177.817 176.300 0.100 0.000 1.136 261 R CA 1.838 57.991 56.100 0.088 0.000 0.959 261 R CB -0.398 29.952 30.300 0.082 0.000 0.856 261 R HN 0.268 nan 8.270 nan 0.000 0.437 262 D N 0.292 120.780 120.400 0.147 0.000 2.340 262 D HA -0.024 4.615 4.640 -0.001 0.000 0.220 262 D C -0.230 176.111 176.300 0.067 0.000 1.039 262 D CA 0.526 54.607 54.000 0.135 0.000 0.866 262 D CB -0.248 40.695 40.800 0.237 0.000 0.913 262 D HN 0.265 nan 8.370 nan 0.000 0.523 263 D N 0.307 120.741 120.400 0.056 0.000 2.704 263 D HA -0.218 4.422 4.640 -0.001 0.000 0.232 263 D C 0.897 177.193 176.300 -0.005 0.000 1.183 263 D CA 0.066 54.082 54.000 0.026 0.000 0.647 263 D CB -0.876 39.938 40.800 0.022 0.000 1.013 263 D HN 0.171 nan 8.370 nan 0.000 0.415 264 L N -0.120 121.087 121.223 -0.026 0.000 2.307 264 L HA 0.221 4.561 4.340 -0.001 0.000 0.211 264 L C 0.888 177.692 176.870 -0.110 0.000 1.099 264 L CA 1.403 56.175 54.840 -0.113 0.000 0.816 264 L CB 0.278 42.185 42.059 -0.253 0.000 0.952 264 L HN 0.645 nan 8.230 nan 0.000 0.455 265 C N -3.852 115.410 119.300 -0.062 0.000 3.288 265 C HA 0.532 4.992 4.460 -0.001 0.000 0.318 265 C C 0.353 175.337 174.990 -0.009 0.000 1.356 265 C CA -0.720 58.271 59.018 -0.045 0.000 1.359 265 C CB 1.057 28.760 27.740 -0.061 0.000 1.688 265 C HN 0.270 nan 8.230 nan 0.000 0.467 266 D N 0.224 120.628 120.400 0.006 0.000 2.433 266 D HA 0.379 5.018 4.640 -0.001 0.000 0.211 266 D C 0.686 177.004 176.300 0.030 0.000 1.114 266 D CA 0.854 54.867 54.000 0.022 0.000 0.837 266 D CB 1.367 42.188 40.800 0.034 0.000 0.984 266 D HN 1.068 nan 8.370 nan 0.000 0.505 267 G N 0.082 108.900 108.800 0.030 0.000 2.608 267 G HA2 0.461 4.420 3.960 -0.001 0.000 0.291 267 G HA3 0.461 4.420 3.960 -0.001 0.000 0.291 267 G C -2.018 172.900 174.900 0.031 0.000 1.425 267 G CA -0.479 44.642 45.100 0.034 0.000 0.787 267 G HN -0.008 nan 8.290 nan 0.000 0.484 268 V N -0.510 119.421 119.914 0.028 0.000 2.808 268 V HA 0.823 4.942 4.120 -0.001 0.000 0.308 268 V C 0.213 176.328 176.094 0.036 0.000 1.099 268 V CA 0.093 62.411 62.300 0.030 0.000 0.920 268 V CB 1.980 33.816 31.823 0.022 0.000 1.014 268 V HN 1.535 nan 8.190 nan 0.000 0.425 269 G N 6.570 115.400 108.800 0.049 0.000 2.457 269 G HA2 0.529 4.489 3.960 -0.001 0.000 0.316 269 G HA3 0.529 4.489 3.960 -0.001 0.000 0.316 269 G C -0.629 174.297 174.900 0.044 0.000 1.030 269 G CA -0.420 44.713 45.100 0.054 0.000 1.073 269 G HN 0.722 nan 8.290 nan 0.000 0.430 270 L N 2.621 123.856 121.223 0.020 0.000 2.260 270 L HA 0.387 4.726 4.340 -0.001 0.000 0.289 270 L C 0.322 177.199 176.870 0.012 0.000 1.057 270 L CA -0.321 54.525 54.840 0.010 0.000 0.811 270 L CB 1.161 43.207 42.059 -0.021 0.000 1.184 270 L HN 0.328 nan 8.230 nan 0.000 0.429 271 K N 2.519 122.939 120.400 0.033 0.000 2.358 271 K HA 0.264 4.584 4.320 -0.001 0.000 0.260 271 K C 0.795 177.415 176.600 0.034 0.000 0.956 271 K CA -0.617 55.691 56.287 0.035 0.000 0.834 271 K CB 2.569 35.110 32.500 0.068 0.000 1.102 271 K HN 0.290 nan 8.250 nan 0.000 0.431 272 V N 1.457 121.379 119.914 0.014 0.000 2.250 272 V HA -0.346 3.773 4.120 -0.001 0.000 0.253 272 V C 2.109 178.233 176.094 0.049 0.000 1.065 272 V CA 2.691 64.997 62.300 0.009 0.000 1.039 272 V CB -0.509 31.313 31.823 -0.002 0.000 0.647 272 V HN 0.945 nan 8.190 nan 0.000 0.446 273 S N -0.764 114.977 115.700 0.069 0.000 2.527 273 S HA -0.099 4.370 4.470 -0.001 0.000 0.222 273 S C 1.858 176.529 174.600 0.119 0.000 0.985 273 S CA 1.060 59.319 58.200 0.099 0.000 0.921 273 S CB -0.181 63.076 63.200 0.095 0.000 0.772 273 S HN 0.666 nan 8.310 nan 0.000 0.529 274 K N 0.876 121.348 120.400 0.120 0.000 2.062 274 K HA -0.021 4.299 4.320 -0.001 0.000 0.205 274 K C 2.030 178.698 176.600 0.113 0.000 1.051 274 K CA 1.142 57.506 56.287 0.128 0.000 0.941 274 K CB -0.097 32.493 32.500 0.151 0.000 0.719 274 K HN 0.210 nan 8.250 nan 0.000 0.440 275 Q N -0.620 119.238 119.800 0.096 0.000 2.187 275 Q HA 0.071 4.411 4.340 -0.001 0.000 0.199 275 Q C 1.206 177.299 176.000 0.155 0.000 0.957 275 Q CA 1.398 57.255 55.803 0.090 0.000 0.857 275 Q CB 0.414 29.169 28.738 0.028 0.000 0.929 275 Q HN 0.614 nan 8.270 nan 0.000 0.453 276 G N -1.093 107.809 108.800 0.170 0.000 2.147 276 G HA2 0.179 4.138 3.960 -0.001 0.000 0.128 276 G HA3 0.179 4.138 3.960 -0.001 0.000 0.128 276 G C 0.387 175.458 174.900 0.285 0.000 1.026 276 G CA 0.019 45.297 45.100 0.296 0.000 0.693 276 G HN 0.774 nan 8.290 nan 0.000 0.499 277 G N -1.023 107.850 108.800 0.122 0.000 2.362 277 G HA2 0.232 4.192 3.960 -0.001 0.000 0.517 277 G HA3 0.232 4.192 3.960 -0.001 0.000 0.517 277 G C 0.621 175.465 174.900 -0.094 0.000 1.256 277 G CA -0.146 44.995 45.100 0.069 0.000 1.027 277 G HN 0.725 nan 8.290 nan 0.000 0.491 278 I N 0.906 121.357 120.570 -0.198 0.000 2.226 278 I HA -0.105 4.065 4.170 -0.001 0.000 0.245 278 I C 3.060 178.844 176.117 -0.555 0.000 1.100 278 I CA 2.642 63.621 61.300 -0.536 0.000 1.374 278 I CB -2.105 35.233 38.000 -1.104 0.000 1.057 278 I HN 0.673 nan 8.210 nan 0.000 0.413 279 T N 2.800 117.164 114.554 -0.315 0.000 2.607 279 T HA -0.098 4.251 4.350 -0.001 0.000 0.267 279 T C -0.280 174.153 174.700 -0.444 0.000 1.049 279 T CA 2.047 63.998 62.100 -0.248 0.000 1.162 279 T CB -1.491 67.342 68.868 -0.058 0.000 0.863 279 T HN 0.317 nan 8.240 nan 0.000 0.424 280 P HA 0.053 nan 4.420 nan 0.000 0.222 280 P C 1.602 178.751 177.300 -0.250 0.000 1.153 280 P CA 0.840 63.673 63.100 -0.446 0.000 0.798 280 P CB -0.173 31.298 31.700 -0.381 0.000 0.796 281 M N -0.619 118.843 119.600 -0.230 0.000 2.149 281 M HA -0.103 4.377 4.480 -0.001 0.000 0.261 281 M C 2.291 178.468 176.300 -0.205 0.000 1.064 281 M CA 1.477 56.664 55.300 -0.188 0.000 1.102 281 M CB -1.432 31.050 32.600 -0.198 0.000 1.369 281 M HN -0.004 nan 8.290 nan 0.000 0.408 282 L N -1.147 119.915 121.223 -0.268 0.000 2.072 282 L HA -0.176 4.164 4.340 -0.001 0.000 0.205 282 L C 2.630 179.403 176.870 -0.161 0.000 1.079 282 L CA 0.951 55.650 54.840 -0.234 0.000 0.752 282 L CB -0.519 41.362 42.059 -0.297 0.000 0.906 282 L HN 0.263 nan 8.230 nan 0.000 0.436 283 R N -0.131 120.267 120.500 -0.169 0.000 2.073 283 R HA -0.182 4.157 4.340 -0.001 0.000 0.234 283 R C 2.314 178.561 176.300 -0.089 0.000 1.134 283 R CA 1.497 57.525 56.100 -0.120 0.000 0.952 283 R CB -0.310 29.901 30.300 -0.148 0.000 0.850 283 R HN 0.455 nan 8.270 nan 0.000 0.433 284 Q N -0.152 119.591 119.800 -0.096 0.000 2.172 284 Q HA -0.114 4.226 4.340 -0.001 0.000 0.200 284 Q C 2.149 178.114 176.000 -0.058 0.000 0.964 284 Q CA 0.971 56.739 55.803 -0.059 0.000 0.855 284 Q CB -0.070 28.640 28.738 -0.046 0.000 0.918 284 Q HN 0.243 nan 8.270 nan 0.000 0.444 285 R N 0.680 121.130 120.500 -0.083 0.000 2.091 285 R HA -0.170 4.170 4.340 -0.001 0.000 0.238 285 R C 2.148 178.409 176.300 -0.064 0.000 1.136 285 R CA 1.374 57.425 56.100 -0.081 0.000 0.959 285 R CB -0.252 29.985 30.300 -0.105 0.000 0.856 285 R HN 0.245 nan 8.270 nan 0.000 0.437 286 A N 0.819 123.603 122.820 -0.060 0.000 1.902 286 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 286 A C 2.135 179.703 177.584 -0.026 0.000 1.181 286 A CA 1.490 53.502 52.037 -0.040 0.000 0.623 286 A CB -0.472 18.506 19.000 -0.035 0.000 0.818 286 A HN 0.367 nan 8.150 nan 0.000 0.443 287 I N -0.345 120.210 120.570 -0.024 0.000 2.163 287 I HA -0.250 3.919 4.170 -0.001 0.000 0.240 287 I C 3.011 179.123 176.117 -0.008 0.000 1.081 287 I CA 1.104 62.398 61.300 -0.009 0.000 1.353 287 I CB -0.425 37.574 38.000 -0.002 0.000 1.054 287 I HN 0.337 nan 8.210 nan 0.000 0.407 288 A N 0.772 123.582 122.820 -0.017 0.000 1.883 288 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 288 A C 2.530 180.097 177.584 -0.029 0.000 1.186 288 A CA 2.046 54.072 52.037 -0.019 0.000 0.624 288 A CB -0.971 18.011 19.000 -0.029 0.000 0.822 288 A HN 0.448 nan 8.150 nan 0.000 0.444 289 A N -0.219 122.576 122.820 -0.040 0.000 1.902 289 A HA 0.157 4.477 4.320 -0.001 0.000 0.217 289 A C 2.503 180.079 177.584 -0.013 0.000 1.181 289 A CA 2.106 54.117 52.037 -0.044 0.000 0.623 289 A CB -1.019 17.952 19.000 -0.049 0.000 0.818 289 A HN 1.106 nan 8.150 nan 0.000 0.443 290 A N -0.245 122.571 122.820 -0.006 0.000 1.933 290 A HA 0.171 4.490 4.320 -0.001 0.000 0.218 290 A C 2.340 179.930 177.584 0.011 0.000 1.175 290 A CA 1.924 53.965 52.037 0.006 0.000 0.628 290 A CB -0.807 18.196 19.000 0.006 0.000 0.814 290 A HN 1.110 nan 8.150 nan 0.000 0.444 291 A N -1.763 121.062 122.820 0.008 0.000 2.206 291 A HA 0.391 4.710 4.320 -0.001 0.000 0.211 291 A C 1.841 179.433 177.584 0.013 0.000 1.158 291 A CA 1.232 53.277 52.037 0.013 0.000 0.761 291 A CB -1.008 18.001 19.000 0.016 0.000 0.801 291 A HN 1.914 nan 8.150 nan 0.000 0.473 292 G N -1.190 107.614 108.800 0.007 0.000 2.160 292 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.251 292 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.251 292 G C 0.143 175.038 174.900 -0.009 0.000 1.008 292 G CA 0.489 45.594 45.100 0.008 0.000 0.724 292 G HN 0.443 nan 8.290 nan 0.000 0.514 293 M N 0.855 120.444 119.600 -0.018 0.000 2.200 293 M HA 0.402 4.882 4.480 -0.001 0.000 0.355 293 M C 1.312 177.580 176.300 -0.054 0.000 1.283 293 M CA -0.349 54.939 55.300 -0.019 0.000 1.124 293 M CB 1.164 33.759 32.600 -0.009 0.000 1.625 293 M HN 0.406 nan 8.290 nan 0.000 0.463 294 V N 2.470 122.356 119.914 -0.047 0.000 3.096 294 V HA 0.383 4.503 4.120 -0.001 0.000 0.306 294 V C -0.204 175.845 176.094 -0.075 0.000 1.088 294 V CA -0.392 61.853 62.300 -0.092 0.000 1.129 294 V CB 0.773 32.542 31.823 -0.089 0.000 1.014 294 V HN 0.918 nan 8.190 nan 0.000 0.486 295 M N 3.461 122.991 119.600 -0.117 0.000 2.213 295 M HA 0.370 4.850 4.480 -0.001 0.000 0.286 295 M C -0.471 175.766 176.300 -0.106 0.000 1.008 295 M CA -0.081 55.166 55.300 -0.088 0.000 0.937 295 M CB 2.137 34.677 32.600 -0.099 0.000 1.600 295 M HN 0.874 nan 8.290 nan 0.000 0.450 296 S N 2.613 118.284 115.700 -0.048 0.000 2.457 296 S HA 0.583 5.052 4.470 -0.001 0.000 0.289 296 S C -0.684 173.898 174.600 -0.029 0.000 1.163 296 S CA -0.599 57.577 58.200 -0.041 0.000 1.078 296 S CB 0.633 63.866 63.200 0.056 0.000 0.987 296 S HN 0.494 nan 8.310 nan 0.000 0.482 297 V N 6.943 126.830 119.914 -0.045 0.000 2.318 297 V HA 0.425 4.545 4.120 -0.001 0.000 0.271 297 V C 0.217 176.301 176.094 -0.016 0.000 1.030 297 V CA -0.250 62.026 62.300 -0.042 0.000 0.844 297 V CB 0.644 32.427 31.823 -0.068 0.000 1.015 297 V HN 0.913 nan 8.190 nan 0.000 0.460 298 Q N 2.600 122.394 119.800 -0.009 0.000 3.093 298 Q HA 0.633 4.973 4.340 -0.001 0.000 0.330 298 Q C -1.348 174.648 176.000 -0.005 0.000 0.947 298 Q CA -0.948 54.855 55.803 -0.001 0.000 0.801 298 Q CB 2.138 30.869 28.738 -0.012 0.000 1.470 298 Q HN 0.629 nan 8.270 nan 0.000 0.498 299 D N -1.138 119.249 120.400 -0.022 0.000 2.626 299 D HA 0.201 4.840 4.640 -0.001 0.000 0.278 299 D C 0.347 176.592 176.300 -0.092 0.000 1.211 299 D CA 0.042 54.027 54.000 -0.025 0.000 0.903 299 D CB 1.796 42.594 40.800 -0.003 0.000 1.408 299 D HN 0.579 nan 8.370 nan 0.000 0.454 300 T N -1.312 113.193 114.554 -0.082 0.000 2.652 300 T HA 0.077 4.426 4.350 -0.001 0.000 0.267 300 T C 1.101 175.658 174.700 -0.239 0.000 1.039 300 T CA 1.372 63.360 62.100 -0.188 0.000 1.153 300 T CB -0.128 68.722 68.868 -0.029 0.000 0.863 300 T HN 0.397 nan 8.240 nan 0.000 0.428 301 V N -1.404 118.402 119.914 -0.181 0.000 3.175 301 V HA 0.577 4.697 4.120 -0.001 0.000 0.264 301 V C -0.719 175.271 176.094 -0.173 0.000 1.816 301 V CA 0.014 62.149 62.300 -0.276 0.000 0.989 301 V CB 1.358 32.814 31.823 -0.612 0.000 1.332 301 V HN 1.150 nan 8.190 nan 0.000 0.466 302 G N 1.809 110.521 108.800 -0.147 0.000 2.323 302 G HA2 0.634 4.593 3.960 -0.001 0.000 0.291 302 G HA3 0.634 4.593 3.960 -0.001 0.000 0.291 302 G C -0.474 174.416 174.900 -0.016 0.000 1.278 302 G CA 0.550 45.620 45.100 -0.049 0.000 0.860 302 G HN 2.002 nan 8.290 nan 0.000 0.504 303 S N -1.186 114.525 115.700 0.018 0.000 2.521 303 S HA 0.425 4.894 4.470 -0.001 0.000 0.278 303 S C 1.325 175.955 174.600 0.051 0.000 1.140 303 S CA 0.415 58.626 58.200 0.018 0.000 1.028 303 S CB 0.884 64.089 63.200 0.009 0.000 1.203 303 S HN 0.548 nan 8.310 nan 0.000 0.491 304 Q N 0.174 120.001 119.800 0.044 0.000 2.226 304 Q HA 0.140 4.479 4.340 -0.001 0.000 0.204 304 Q C 1.851 177.925 176.000 0.124 0.000 0.975 304 Q CA 1.445 57.315 55.803 0.111 0.000 0.866 304 Q CB -0.827 27.945 28.738 0.057 0.000 0.915 304 Q HN 0.676 nan 8.270 nan 0.000 0.440 305 I N -0.523 120.081 120.570 0.057 0.000 2.202 305 I HA -0.283 3.887 4.170 -0.001 0.000 0.242 305 I C 2.383 178.555 176.117 0.090 0.000 1.091 305 I CA 1.258 62.591 61.300 0.056 0.000 1.368 305 I CB -0.510 37.511 38.000 0.035 0.000 1.058 305 I HN 0.199 nan 8.210 nan 0.000 0.410 306 S N 0.977 116.734 115.700 0.094 0.000 2.365 306 S HA -0.272 4.198 4.470 -0.001 0.000 0.225 306 S C 2.145 176.816 174.600 0.119 0.000 1.039 306 S CA 1.585 59.839 58.200 0.091 0.000 1.033 306 S CB -0.555 62.687 63.200 0.070 0.000 0.887 306 S HN 0.430 nan 8.310 nan 0.000 0.447 307 F N 2.563 122.508 119.950 -0.008 0.000 2.161 307 F HA 0.042 4.569 4.527 -0.000 0.000 0.300 307 F C 2.311 178.111 175.800 0.001 0.000 1.089 307 F CA 0.935 58.926 58.000 -0.015 0.000 1.282 307 F CB -1.130 37.855 39.000 -0.025 0.000 1.010 307 F HN 0.288 nan 8.300 nan 0.000 0.485 308 A N 0.435 123.196 122.820 -0.098 0.000 1.883 308 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 308 A C 2.496 180.045 177.584 -0.058 0.000 1.186 308 A CA 2.108 54.070 52.037 -0.125 0.000 0.624 308 A CB -1.594 17.435 19.000 0.048 0.000 0.822 308 A HN 0.491 nan 8.150 nan 0.000 0.444 309 A N -0.001 122.805 122.820 -0.023 0.000 1.877 309 A HA -0.092 4.228 4.320 -0.001 0.000 0.216 309 A C 2.128 179.660 177.584 -0.086 0.000 1.186 309 A CA 1.520 53.540 52.037 -0.028 0.000 0.620 309 A CB -0.694 18.298 19.000 -0.013 0.000 0.822 309 A HN 0.507 nan 8.150 nan 0.000 0.443 310 I N -0.888 119.618 120.570 -0.108 0.000 2.091 310 I HA -0.292 3.878 4.170 -0.001 0.000 0.239 310 I C 2.488 178.481 176.117 -0.207 0.000 1.061 310 I CA 1.722 62.951 61.300 -0.118 0.000 1.317 310 I CB -0.414 37.566 38.000 -0.034 0.000 1.031 310 I HN 0.406 nan 8.210 nan 0.000 0.401 311 L N 0.166 121.133 121.223 -0.427 0.000 2.056 311 L HA -0.222 4.117 4.340 -0.001 0.000 0.207 311 L C 2.653 179.319 176.870 -0.340 0.000 1.078 311 L CA 1.975 56.518 54.840 -0.495 0.000 0.749 311 L CB -0.985 40.520 42.059 -0.923 0.000 0.901 311 L HN 0.243 nan 8.230 nan 0.000 0.433 312 H N -0.554 118.366 119.070 -0.250 0.000 2.352 312 H HA -0.124 4.432 4.556 -0.001 0.000 0.299 312 H C 2.330 177.558 175.328 -0.167 0.000 1.097 312 H CA 2.138 58.080 56.048 -0.177 0.000 1.311 312 H CB -0.140 29.533 29.762 -0.149 0.000 1.377 312 H HN 0.353 nan 8.280 nan 0.000 0.504 313 L N 0.055 121.238 121.223 -0.066 0.000 2.027 313 L HA -0.137 4.203 4.340 -0.001 0.000 0.206 313 L C 2.960 179.761 176.870 -0.114 0.000 1.074 313 L CA 0.937 55.705 54.840 -0.119 0.000 0.745 313 L CB -0.498 41.473 42.059 -0.146 0.000 0.898 313 L HN 0.195 nan 8.230 nan 0.000 0.433 314 A N -0.484 122.264 122.820 -0.119 0.000 1.940 314 A HA -0.298 4.022 4.320 -0.001 0.000 0.219 314 A C 2.201 179.720 177.584 -0.108 0.000 1.176 314 A CA 1.940 53.910 52.037 -0.113 0.000 0.631 314 A CB -0.532 18.403 19.000 -0.108 0.000 0.814 314 A HN 0.409 nan 8.150 nan 0.000 0.446 315 Q N 0.561 120.292 119.800 -0.115 0.000 2.224 315 Q HA -0.091 4.249 4.340 -0.001 0.000 0.203 315 Q C 1.837 177.794 176.000 -0.071 0.000 0.970 315 Q CA 1.876 57.618 55.803 -0.101 0.000 0.865 315 Q CB -0.283 28.378 28.738 -0.127 0.000 0.922 315 Q HN 0.724 nan 8.270 nan 0.000 0.445 316 S N -2.245 113.413 115.700 -0.069 0.000 2.557 316 S HA 0.203 4.673 4.470 -0.001 0.000 0.223 316 S C 0.235 174.793 174.600 -0.069 0.000 0.969 316 S CA -0.412 57.753 58.200 -0.059 0.000 0.927 316 S CB 0.288 63.454 63.200 -0.056 0.000 0.806 316 S HN 0.077 nan 8.310 nan 0.000 0.489 317 T N 5.152 119.656 114.554 -0.083 0.000 2.832 317 T HA 0.391 4.741 4.350 -0.001 0.000 0.296 317 T C -2.786 171.864 174.700 -0.083 0.000 0.968 317 T CA -1.152 60.892 62.100 -0.094 0.000 1.107 317 T CB 0.858 69.658 68.868 -0.113 0.000 0.916 317 T HN 0.107 nan 8.240 nan 0.000 0.517 318 P HA 0.164 nan 4.420 nan 0.000 0.263 318 P C 0.629 177.880 177.300 -0.083 0.000 1.195 318 P CA -0.258 62.819 63.100 -0.039 0.000 0.762 318 P CB 0.572 32.255 31.700 -0.027 0.000 0.799 319 R N 3.644 124.137 120.500 -0.011 0.000 2.096 319 R HA -0.196 4.144 4.340 -0.001 0.000 0.235 319 R C 1.953 178.222 176.300 -0.052 0.000 1.127 319 R CA 1.991 58.066 56.100 -0.042 0.000 0.968 319 R CB -1.330 28.959 30.300 -0.017 0.000 0.861 319 R HN 0.702 nan 8.270 nan 0.000 0.440 320 H N -1.985 117.037 119.070 -0.079 0.000 2.521 320 H HA 0.063 4.619 4.556 -0.001 0.000 0.286 320 H C 1.399 176.670 175.328 -0.096 0.000 1.034 320 H CA 1.360 57.359 56.048 -0.080 0.000 1.278 320 H CB -0.078 29.651 29.762 -0.055 0.000 1.386 320 H HN 0.227 nan 8.280 nan 0.000 0.567 321 L N -0.091 120.779 121.223 -0.587 0.000 2.515 321 L HA 0.194 4.533 4.340 -0.001 0.000 0.223 321 L C 0.370 177.061 176.870 -0.298 0.000 1.079 321 L CA -0.451 54.121 54.840 -0.447 0.000 0.857 321 L CB 0.297 42.070 42.059 -0.476 0.000 1.050 321 L HN 0.210 nan 8.230 nan 0.000 0.476 322 L N 1.158 122.220 121.223 -0.268 0.000 2.416 322 L HA 0.157 4.497 4.340 -0.001 0.000 0.272 322 L C 0.198 176.865 176.870 -0.339 0.000 1.161 322 L CA 0.491 55.185 54.840 -0.244 0.000 0.845 322 L CB 0.240 42.187 42.059 -0.187 0.000 1.119 322 L HN 0.034 nan 8.230 nan 0.000 0.464 323 R N 4.368 124.635 120.500 -0.389 0.000 2.748 323 R HA 0.372 4.711 4.340 -0.001 0.000 0.283 323 R C -0.983 175.066 176.300 -0.418 0.000 1.507 323 R CA -0.297 55.397 56.100 -0.677 0.000 1.666 323 R CB -0.346 29.315 30.300 -1.065 0.000 1.237 323 R HN 0.899 nan 8.270 nan 0.000 0.633 324 C N -0.664 118.481 119.300 -0.258 0.000 0.168 324 C HA -0.108 4.352 4.460 -0.001 0.000 0.017 324 C C 0.707 175.665 174.990 -0.053 0.000 0.171 324 C CA -0.649 58.305 59.018 -0.107 0.000 0.499 324 C CB -0.860 26.867 27.740 -0.021 0.000 3.212 324 C HN 0.787 nan 8.230 nan 0.000 1.118 325 A N 1.202 124.020 122.820 -0.003 0.000 2.320 325 A HA 0.846 5.166 4.320 -0.001 0.000 0.334 325 A C -0.705 176.932 177.584 0.088 0.000 1.147 325 A CA -0.454 51.604 52.037 0.035 0.000 0.820 325 A CB 0.892 19.918 19.000 0.042 0.000 1.218 325 A HN 1.868 nan 8.150 nan 0.000 0.482 326 L N 1.042 122.321 121.223 0.094 0.000 2.276 326 L HA 0.424 4.763 4.340 -0.001 0.000 0.286 326 L C -0.503 176.452 176.870 0.142 0.000 1.061 326 L CA -0.081 54.808 54.840 0.081 0.000 0.807 326 L CB 1.019 43.094 42.059 0.026 0.000 1.177 326 L HN 0.621 nan 8.230 nan 0.000 0.429 327 D N 2.666 123.084 120.400 0.030 0.000 2.441 327 D HA 0.101 4.740 4.640 -0.001 0.000 0.221 327 D C 1.117 177.280 176.300 -0.228 0.000 1.156 327 D CA 0.239 54.104 54.000 -0.224 0.000 0.896 327 D CB 1.068 41.693 40.800 -0.293 0.000 1.028 327 D HN 0.767 nan 8.370 nan 0.000 0.509 328 T N 1.135 115.588 114.554 -0.168 0.000 3.007 328 T HA -0.119 4.231 4.350 -0.001 0.000 0.270 328 T C 1.618 176.225 174.700 -0.155 0.000 1.107 328 T CA 0.587 62.616 62.100 -0.118 0.000 1.118 328 T CB -0.050 68.799 68.868 -0.031 0.000 0.889 328 T HN 0.331 nan 8.240 nan 0.000 0.506 329 R N 1.260 121.598 120.500 -0.270 0.000 2.237 329 R HA 0.245 4.585 4.340 -0.001 0.000 0.219 329 R C 2.585 178.802 176.300 -0.138 0.000 1.080 329 R CA 0.954 56.930 56.100 -0.206 0.000 0.995 329 R CB -0.420 29.709 30.300 -0.285 0.000 0.875 329 R HN 0.516 nan 8.270 nan 0.000 0.462 330 A N 0.344 123.081 122.820 -0.138 0.000 2.208 330 A HA 0.057 4.377 4.320 -0.001 0.000 0.209 330 A C 1.854 179.418 177.584 -0.034 0.000 1.161 330 A CA 0.525 52.517 52.037 -0.075 0.000 0.782 330 A CB -0.113 18.842 19.000 -0.075 0.000 0.816 330 A HN 0.167 nan 8.150 nan 0.000 0.477 331 M N -0.531 119.042 119.600 -0.046 0.000 2.486 331 M HA 0.065 4.544 4.480 -0.001 0.000 0.264 331 M C 0.951 177.291 176.300 0.067 0.000 1.125 331 M CA 1.135 56.427 55.300 -0.013 0.000 1.144 331 M CB 0.339 32.871 32.600 -0.113 0.000 1.353 331 M HN 0.472 nan 8.290 nan 0.000 0.466 332 T N -2.995 111.583 114.554 0.041 0.000 2.901 332 T HA 0.315 4.665 4.350 -0.001 0.000 0.293 332 T C 0.627 175.347 174.700 0.034 0.000 1.084 332 T CA -0.427 61.720 62.100 0.080 0.000 1.008 332 T CB 1.781 70.717 68.868 0.115 0.000 1.170 332 T HN 0.180 nan 8.240 nan 0.000 0.509 333 T N -0.892 113.683 114.554 0.036 0.000 3.107 333 T HA 0.483 4.833 4.350 -0.001 0.000 0.249 333 T C 1.000 175.705 174.700 0.009 0.000 1.096 333 T CA 0.113 62.223 62.100 0.017 0.000 1.012 333 T CB -0.475 68.404 68.868 0.018 0.000 0.977 333 T HN 1.045 nan 8.240 nan 0.000 0.527 334 A N 1.582 124.411 122.820 0.015 0.000 2.445 334 A HA 0.447 4.766 4.320 -0.001 0.000 0.242 334 A C 0.390 177.967 177.584 -0.011 0.000 1.075 334 A CA -0.323 51.718 52.037 0.006 0.000 0.777 334 A CB 0.206 19.215 19.000 0.016 0.000 1.013 334 A HN 0.404 nan 8.150 nan 0.000 0.493 335 E N 2.766 122.954 120.200 -0.019 0.000 3.303 335 E HA 0.234 4.584 4.350 -0.001 0.000 0.215 335 E C 0.118 176.688 176.600 -0.050 0.000 1.181 335 E CA -0.074 56.307 56.400 -0.032 0.000 0.998 335 E CB 0.732 30.416 29.700 -0.027 0.000 1.312 335 E HN 0.672 nan 8.360 nan 0.000 0.412 336 L N -0.254 120.931 121.223 -0.063 0.000 2.375 336 L HA 0.305 4.644 4.340 -0.001 0.000 0.215 336 L C 0.902 177.675 176.870 -0.161 0.000 1.108 336 L CA 0.410 55.186 54.840 -0.107 0.000 0.830 336 L CB 0.171 42.169 42.059 -0.101 0.000 0.959 336 L HN 0.195 nan 8.230 nan 0.000 0.457 337 A N -0.375 122.371 122.820 -0.124 0.000 2.608 337 A HA 0.534 4.854 4.320 -0.001 0.000 0.292 337 A C -1.183 176.356 177.584 -0.075 0.000 1.066 337 A CA -0.647 51.305 52.037 -0.142 0.000 0.676 337 A CB 1.164 20.048 19.000 -0.192 0.000 1.277 337 A HN 0.051 nan 8.150 nan 0.000 0.413 338 E N 0.004 120.164 120.200 -0.067 0.000 2.231 338 E HA 0.643 4.992 4.350 -0.001 0.000 0.277 338 E C -1.132 175.464 176.600 -0.006 0.000 0.999 338 E CA -0.369 56.014 56.400 -0.028 0.000 0.827 338 E CB 2.278 31.963 29.700 -0.025 0.000 1.101 338 E HN 0.535 nan 8.360 nan 0.000 0.393 339 I N 1.578 122.163 120.570 0.025 0.000 2.680 339 I HA 0.128 4.297 4.170 -0.001 0.000 0.291 339 I C -1.597 174.549 176.117 0.049 0.000 1.244 339 I CA -0.622 60.706 61.300 0.046 0.000 1.042 339 I CB 1.932 39.981 38.000 0.083 0.000 1.277 339 I HN 0.381 nan 8.210 nan 0.000 0.423 340 D N 6.895 127.314 120.400 0.032 0.000 2.517 340 D HA 0.548 5.188 4.640 -0.001 0.000 0.220 340 D C -0.372 175.943 176.300 0.024 0.000 1.158 340 D CA 0.212 54.226 54.000 0.024 0.000 0.992 340 D CB 0.597 41.404 40.800 0.012 0.000 1.058 340 D HN 0.565 nan 8.370 nan 0.000 0.516 341 A N 4.059 126.914 122.820 0.058 0.000 3.409 341 A HA 0.354 4.674 4.320 -0.001 0.000 0.282 341 A C -2.603 175.037 177.584 0.095 0.000 1.064 341 A CA -1.005 51.079 52.037 0.078 0.000 0.889 341 A CB 0.456 19.532 19.000 0.127 0.000 1.251 341 A HN 0.285 nan 8.150 nan 0.000 0.538 342 P HA 0.157 nan 4.420 nan 0.000 0.275 342 P C -0.123 177.170 177.300 -0.012 0.000 1.227 342 P CA -0.112 62.990 63.100 0.004 0.000 0.781 342 P CB 1.023 32.716 31.700 -0.012 0.000 0.906 343 L N 4.343 125.541 121.223 -0.041 0.000 2.385 343 L HA 0.144 4.484 4.340 -0.001 0.000 0.281 343 L C 0.467 177.274 176.870 -0.104 0.000 1.106 343 L CA 0.024 54.818 54.840 -0.077 0.000 0.856 343 L CB -0.119 41.886 42.059 -0.090 0.000 1.186 343 L HN 0.301 nan 8.230 nan 0.000 0.453 344 R N 3.810 124.239 120.500 -0.118 0.000 2.513 344 R HA 0.165 4.505 4.340 -0.001 0.000 0.301 344 R C -0.404 175.793 176.300 -0.172 0.000 0.968 344 R CA -0.754 55.273 56.100 -0.122 0.000 0.872 344 R CB 1.421 31.673 30.300 -0.080 0.000 1.177 344 R HN 0.601 nan 8.270 nan 0.000 0.444 345 D N 1.670 121.953 120.400 -0.195 0.000 2.708 345 D HA -0.187 4.453 4.640 -0.001 0.000 0.236 345 D C 0.800 176.923 176.300 -0.295 0.000 1.146 345 D CA 1.923 55.800 54.000 -0.204 0.000 0.662 345 D CB -0.844 39.882 40.800 -0.123 0.000 1.059 345 D HN 1.038 nan 8.370 nan 0.000 0.428 346 G N -2.085 106.397 108.800 -0.531 0.000 2.148 346 G HA2 0.031 3.990 3.960 -0.001 0.000 0.254 346 G HA3 0.031 3.990 3.960 -0.001 0.000 0.254 346 G C 0.595 175.284 174.900 -0.351 0.000 0.981 346 G CA 0.535 45.214 45.100 -0.702 0.000 0.670 346 G HN 1.318 nan 8.290 nan 0.000 0.528 347 G N -1.648 107.007 108.800 -0.242 0.000 2.695 347 G HA2 1.023 4.982 3.960 -0.001 0.000 0.290 347 G HA3 1.023 4.982 3.960 -0.001 0.000 0.290 347 G C -0.752 174.108 174.900 -0.066 0.000 1.410 347 G CA 0.405 45.435 45.100 -0.116 0.000 0.844 347 G HN 1.742 nan 8.290 nan 0.000 0.478 348 A N -0.337 122.473 122.820 -0.016 0.000 2.549 348 A HA 0.862 5.182 4.320 -0.001 0.000 0.297 348 A C -0.544 177.026 177.584 -0.023 0.000 1.061 348 A CA -0.510 51.540 52.037 0.020 0.000 0.690 348 A CB 1.703 20.800 19.000 0.162 0.000 1.287 348 A HN 1.140 nan 8.150 nan 0.000 0.402 349 S N 0.578 116.253 115.700 -0.042 0.000 2.482 349 S HA 0.698 5.167 4.470 -0.001 0.000 0.303 349 S C 0.262 174.780 174.600 -0.136 0.000 1.091 349 S CA -0.080 58.070 58.200 -0.084 0.000 1.057 349 S CB 1.665 64.826 63.200 -0.064 0.000 1.031 349 S HN 1.608 nan 8.310 nan 0.000 0.485 350 A N 4.593 127.278 122.820 -0.224 0.000 2.498 350 A HA 0.478 4.798 4.320 -0.001 0.000 0.239 350 A C -2.024 175.425 177.584 -0.225 0.000 1.068 350 A CA -0.829 50.973 52.037 -0.391 0.000 0.766 350 A CB -0.589 18.049 19.000 -0.603 0.000 1.003 350 A HN 0.526 nan 8.150 nan 0.000 0.497 351 P HA 0.129 nan 4.420 nan 0.000 0.274 351 P C 0.576 177.896 177.300 0.033 0.000 1.246 351 P CA 0.021 63.099 63.100 -0.038 0.000 0.795 351 P CB 0.879 32.582 31.700 0.005 0.000 1.006 352 S N -1.816 113.906 115.700 0.036 0.000 2.575 352 S HA 0.043 4.513 4.470 -0.001 0.000 0.215 352 S C 0.119 174.754 174.600 0.059 0.000 0.966 352 S CA -0.289 57.940 58.200 0.048 0.000 0.911 352 S CB -0.885 62.330 63.200 0.025 0.000 0.780 352 S HN 0.366 nan 8.310 nan 0.000 0.514 353 D N 3.884 124.322 120.400 0.065 0.000 2.423 353 D HA 0.269 4.908 4.640 -0.001 0.000 0.238 353 D C -2.585 173.749 176.300 0.057 0.000 1.142 353 D CA -0.739 53.295 54.000 0.057 0.000 0.884 353 D CB 0.166 41.000 40.800 0.057 0.000 1.199 353 D HN 0.192 nan 8.370 nan 0.000 0.438 354 P HA 0.174 nan 4.420 nan 0.000 0.269 354 P C 0.652 177.961 177.300 0.015 0.000 1.209 354 P CA 0.320 63.434 63.100 0.025 0.000 0.776 354 P CB 0.827 32.541 31.700 0.025 0.000 0.876 355 G N 1.279 110.066 108.800 -0.020 0.000 2.542 355 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.235 355 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.235 355 G C 0.597 175.404 174.900 -0.154 0.000 1.286 355 G CA -0.085 44.992 45.100 -0.038 0.000 0.904 355 G HN 0.456 nan 8.290 nan 0.000 0.577 356 L N 1.777 122.956 121.223 -0.074 0.000 2.395 356 L HA 0.325 4.665 4.340 -0.001 0.000 0.218 356 L C 2.424 179.383 176.870 0.148 0.000 1.130 356 L CA 1.351 56.154 54.840 -0.061 0.000 0.826 356 L CB -0.481 41.612 42.059 0.056 0.000 0.941 356 L HN 2.207 nan 8.230 nan 0.000 0.451 357 G N 0.586 109.449 108.800 0.104 0.000 2.160 357 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.244 357 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.244 357 G C 0.020 174.963 174.900 0.073 0.000 1.022 357 G CA -0.174 44.991 45.100 0.109 0.000 0.741 357 G HN 0.201 nan 8.290 nan 0.000 0.508 358 L N -0.445 120.813 121.223 0.057 0.000 2.357 358 L HA 0.630 4.970 4.340 -0.001 0.000 0.273 358 L C 1.053 177.904 176.870 -0.031 0.000 1.080 358 L CA -0.748 54.090 54.840 -0.004 0.000 0.803 358 L CB 1.076 43.105 42.059 -0.050 0.000 1.174 358 L HN 0.122 nan 8.230 nan 0.000 0.443 359 R N 2.269 122.727 120.500 -0.070 0.000 2.312 359 R HA 0.394 4.734 4.340 -0.001 0.000 0.310 359 R C -1.193 175.001 176.300 -0.176 0.000 1.064 359 R CA -0.600 55.451 56.100 -0.082 0.000 0.983 359 R CB 1.351 31.628 30.300 -0.038 0.000 1.139 359 R HN 0.297 nan 8.270 nan 0.000 0.536 360 V N 2.814 122.537 119.914 -0.318 0.000 2.555 360 V HA 0.029 4.149 4.120 -0.001 0.000 0.286 360 V C 0.523 176.420 176.094 -0.328 0.000 1.044 360 V CA -0.509 61.473 62.300 -0.530 0.000 1.026 360 V CB 1.107 32.142 31.823 -1.313 0.000 0.981 360 V HN 0.583 nan 8.190 nan 0.000 0.480 361 N N 4.036 122.574 118.700 -0.271 0.000 2.521 361 N HA 0.169 4.909 4.740 -0.001 0.000 0.236 361 N C 1.035 176.446 175.510 -0.165 0.000 1.067 361 N CA -0.053 52.901 53.050 -0.161 0.000 0.939 361 N CB 0.301 38.723 38.487 -0.110 0.000 1.201 361 N HN 0.536 nan 8.380 nan 0.000 0.511 362 R N 1.912 122.347 120.500 -0.109 0.000 2.127 362 R HA -0.093 4.247 4.340 -0.001 0.000 0.238 362 R C 0.515 176.805 176.300 -0.017 0.000 1.134 362 R CA 1.471 57.544 56.100 -0.046 0.000 0.975 362 R CB 0.251 30.596 30.300 0.075 0.000 0.865 362 R HN 0.524 nan 8.270 nan 0.000 0.447 363 D N -0.099 120.295 120.400 -0.011 0.000 2.149 363 D HA -0.145 4.494 4.640 -0.001 0.000 0.198 363 D C 1.522 177.818 176.300 -0.006 0.000 0.990 363 D CA 1.486 55.488 54.000 0.004 0.000 0.839 363 D CB -0.165 40.636 40.800 0.002 0.000 0.948 363 D HN 0.338 nan 8.370 nan 0.000 0.460 364 A N 0.112 122.911 122.820 -0.034 0.000 2.119 364 A HA -0.005 4.314 4.320 -0.001 0.000 0.217 364 A C 2.194 179.763 177.584 -0.026 0.000 1.153 364 A CA 0.476 52.493 52.037 -0.033 0.000 0.692 364 A CB -0.399 18.569 19.000 -0.054 0.000 0.799 364 A HN 0.212 nan 8.150 nan 0.000 0.458 365 L N -1.353 119.847 121.223 -0.038 0.000 2.375 365 L HA 0.276 4.616 4.340 -0.001 0.000 0.215 365 L C 1.337 178.253 176.870 0.077 0.000 1.108 365 L CA 0.424 55.252 54.840 -0.019 0.000 0.830 365 L CB -0.840 41.118 42.059 -0.169 0.000 0.959 365 L HN 0.552 nan 8.230 nan 0.000 0.457 366 G N 0.348 109.195 108.800 0.079 0.000 2.781 366 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.683 366 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.683 366 G C -0.121 174.882 174.900 0.172 0.000 1.390 366 G CA -0.311 44.852 45.100 0.104 0.000 0.850 366 G HN 0.059 nan 8.290 nan 0.000 0.557 367 T N 1.702 116.331 114.554 0.124 0.000 2.946 367 T HA 0.462 4.812 4.350 -0.001 0.000 0.311 367 T C -1.490 173.273 174.700 0.106 0.000 1.063 367 T CA 0.007 62.176 62.100 0.116 0.000 1.139 367 T CB 0.083 68.985 68.868 0.055 0.000 0.994 367 T HN 0.559 nan 8.240 nan 0.000 0.547 368 P HA 0.054 nan 4.420 nan 0.000 0.266 368 P C 0.977 178.216 177.300 -0.101 0.000 1.195 368 P CA -0.294 62.700 63.100 -0.178 0.000 0.768 368 P CB 0.392 31.902 31.700 -0.318 0.000 0.838 369 V N -0.683 119.178 119.914 -0.089 0.000 2.871 369 V HA 0.114 4.234 4.120 -0.001 0.000 0.256 369 V C 0.626 176.654 176.094 -0.110 0.000 1.082 369 V CA 1.329 63.593 62.300 -0.060 0.000 1.105 369 V CB -1.015 30.799 31.823 -0.016 0.000 0.713 369 V HN 0.440 nan 8.190 nan 0.000 0.473 370 K N -0.515 119.782 120.400 -0.171 0.000 2.557 370 K HA 0.604 4.924 4.320 -0.001 0.000 0.261 370 K C -1.142 175.244 176.600 -0.356 0.000 0.932 370 K CA -0.020 56.096 56.287 -0.286 0.000 0.829 370 K CB 2.147 34.471 32.500 -0.293 0.000 1.358 370 K HN 0.199 nan 8.250 nan 0.000 0.430 371 T N 3.237 117.507 114.554 -0.473 0.000 2.876 371 T HA 0.680 5.030 4.350 -0.001 0.000 0.289 371 T C -1.264 173.100 174.700 -0.561 0.000 1.014 371 T CA -0.404 61.476 62.100 -0.366 0.000 0.986 371 T CB 0.356 69.102 68.868 -0.203 0.000 1.021 371 T HN 0.298 nan 8.240 nan 0.000 0.458 372 F N 1.135 121.052 119.950 -0.056 0.000 2.532 372 F HA 0.762 5.289 4.527 -0.001 0.000 0.321 372 F C 0.942 176.716 175.800 -0.043 0.000 1.089 372 F CA -0.162 57.810 58.000 -0.045 0.000 0.926 372 F CB 2.099 41.072 39.000 -0.044 0.000 1.168 372 F HN 0.975 nan 8.300 nan 0.000 0.459 373 G N 0.000 108.887 108.800 0.145 0.000 5.446 373 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 373 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 373 G CA 0.000 45.142 45.100 0.070 0.000 0.502 373 G HN 0.000 nan 8.290 nan 0.000 0.925