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_D 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 0.000 176.849 176.870 -0.034 0.000 1.165 1 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 1 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 2 K N 5.112 125.493 120.400 -0.031 0.000 2.513 2 K HA 0.600 4.920 4.320 0.000 0.000 0.251 2 K C -1.158 175.424 176.600 -0.030 0.000 0.939 2 K CA -0.698 55.570 56.287 -0.030 0.000 0.793 2 K CB 1.689 34.175 32.500 -0.025 0.000 1.241 2 K HN 0.669 nan 8.250 nan 0.000 0.431 3 I N 3.810 124.361 120.570 -0.032 0.000 2.533 3 I HA -0.026 4.144 4.170 0.000 0.000 0.284 3 I C 1.409 177.512 176.117 -0.023 0.000 1.109 3 I CA 0.372 61.653 61.300 -0.031 0.000 1.412 3 I CB 1.153 39.133 38.000 -0.033 0.000 1.396 3 I HN 0.813 nan 8.210 nan 0.000 0.543 4 T N 2.765 117.307 114.554 -0.020 0.000 2.999 4 T HA 0.203 4.553 4.350 0.000 0.000 0.247 4 T C 0.676 175.375 174.700 -0.002 0.000 1.012 4 T CA -0.244 61.849 62.100 -0.012 0.000 1.048 4 T CB 0.387 69.247 68.868 -0.013 0.000 1.020 4 T HN 0.558 nan 8.240 nan 0.000 0.478 5 R N 0.072 120.567 120.500 -0.009 0.000 2.584 5 R HA 0.684 5.024 4.340 0.000 0.000 0.276 5 R C -2.173 174.124 176.300 -0.005 0.000 1.046 5 R CA -0.799 55.302 56.100 0.002 0.000 0.906 5 R CB 1.643 31.934 30.300 -0.014 0.000 1.215 5 R HN 0.263 nan 8.270 nan 0.000 0.449 6 I N 3.263 123.858 120.570 0.042 0.000 2.466 6 I HA 0.325 4.495 4.170 0.000 0.000 0.289 6 I C -0.977 175.176 176.117 0.060 0.000 1.026 6 I CA -0.808 60.522 61.300 0.049 0.000 1.078 6 I CB 2.195 40.252 38.000 0.096 0.000 1.249 6 I HN 0.444 nan 8.210 nan 0.000 0.429 7 D N 6.925 127.317 120.400 -0.013 0.000 2.278 7 D HA 0.454 5.094 4.640 0.000 0.000 0.245 7 D C -0.528 175.726 176.300 -0.076 0.000 1.052 7 D CA -0.280 53.668 54.000 -0.086 0.000 0.834 7 D CB 2.743 43.455 40.800 -0.146 0.000 1.194 7 D HN 0.137 nan 8.370 nan 0.000 0.481 8 I N 2.819 123.320 120.570 -0.114 0.000 2.321 8 I HA 0.199 4.369 4.170 0.000 0.000 0.291 8 I C 0.447 176.471 176.117 -0.155 0.000 0.998 8 I CA -0.409 60.876 61.300 -0.024 0.000 1.227 8 I CB 0.655 38.692 38.000 0.062 0.000 1.368 8 I HN 0.201 nan 8.210 nan 0.000 0.466 9 H N 5.663 124.802 119.070 0.116 0.000 2.529 9 H HA 0.516 5.072 4.556 0.000 0.000 0.348 9 H C -0.398 174.988 175.328 0.098 0.000 1.152 9 H CA -0.792 55.324 56.048 0.114 0.000 1.202 9 H CB 2.858 32.717 29.762 0.162 0.000 1.562 9 H HN 0.453 nan 8.280 nan 0.000 0.515 10 R N 1.511 122.126 120.500 0.192 0.000 2.480 10 R HA 0.407 4.747 4.340 0.000 0.000 0.306 10 R C -1.219 175.155 176.300 0.122 0.000 0.958 10 R CA -0.341 55.840 56.100 0.135 0.000 0.861 10 R CB 1.930 32.284 30.300 0.090 0.000 1.171 10 R HN 0.719 nan 8.270 nan 0.000 0.445 11 T N 1.535 116.153 114.554 0.106 0.000 2.843 11 T HA 0.194 4.544 4.350 0.000 0.000 0.302 11 T C -1.785 172.959 174.700 0.074 0.000 1.232 11 T CA -0.637 61.512 62.100 0.082 0.000 1.009 11 T CB 1.677 70.588 68.868 0.072 0.000 1.254 11 T HN 0.707 nan 8.240 nan 0.000 0.504 12 D N 1.384 121.819 120.400 0.059 0.000 2.177 12 D HA 0.539 5.179 4.640 0.000 0.000 0.247 12 D C -0.617 175.718 176.300 0.060 0.000 1.063 12 D CA -0.432 53.602 54.000 0.056 0.000 0.867 12 D CB 0.648 41.469 40.800 0.035 0.000 1.168 12 D HN 0.351 nan 8.370 nan 0.000 0.445 13 L N 5.287 126.561 121.223 0.086 0.000 2.295 13 L HA 0.454 4.794 4.340 0.000 0.000 0.281 13 L C -2.231 174.687 176.870 0.081 0.000 1.018 13 L CA -2.069 52.836 54.840 0.108 0.000 0.841 13 L CB 1.416 43.583 42.059 0.180 0.000 1.218 13 L HN 0.286 nan 8.230 nan 0.000 0.424 14 P HA 0.092 nan 4.420 nan 0.000 0.276 14 P C -0.092 177.227 177.300 0.033 0.000 1.230 14 P CA -0.306 62.798 63.100 0.008 0.000 0.776 14 P CB 0.976 32.686 31.700 0.016 0.000 0.888 15 V N 4.457 124.358 119.914 -0.022 0.000 2.694 15 V HA -0.028 4.092 4.120 0.000 0.000 0.306 15 V C 1.205 177.351 176.094 0.087 0.000 1.054 15 V CA 0.387 62.720 62.300 0.055 0.000 1.161 15 V CB -0.286 31.542 31.823 0.009 0.000 0.916 15 V HN 0.500 nan 8.190 nan 0.000 0.490 16 R N 3.456 124.028 120.500 0.120 0.000 2.207 16 R HA 0.516 4.856 4.340 0.000 0.000 0.334 16 R C 0.848 177.213 176.300 0.108 0.000 1.013 16 R CA 0.650 56.805 56.100 0.092 0.000 0.858 16 R CB 0.570 30.916 30.300 0.077 0.000 1.094 16 R HN 1.070 nan 8.270 nan 0.000 0.457 17 G N 2.211 111.059 108.800 0.079 0.000 2.134 17 G HA2 -0.081 3.879 3.960 0.000 0.000 0.209 17 G HA3 -0.081 3.879 3.960 0.000 0.000 0.209 17 G C 0.262 175.209 174.900 0.079 0.000 0.993 17 G CA -0.299 44.845 45.100 0.073 0.000 0.669 17 G HN 1.343 nan 8.290 nan 0.000 0.519 18 G N -2.148 106.702 108.800 0.084 0.000 2.619 18 G HA2 0.302 4.262 3.960 0.000 0.000 0.686 18 G HA3 0.302 4.262 3.960 0.000 0.000 0.686 18 G C 0.035 174.993 174.900 0.096 0.000 1.256 18 G CA -0.100 45.046 45.100 0.077 0.000 0.826 18 G HN 1.667 nan 8.290 nan 0.000 0.619 19 V N 0.397 120.356 119.914 0.076 0.000 2.681 19 V HA 0.182 4.302 4.120 0.000 0.000 0.306 19 V C 0.630 176.776 176.094 0.086 0.000 1.077 19 V CA 0.671 62.991 62.300 0.034 0.000 1.224 19 V CB 0.141 31.959 31.823 -0.009 0.000 0.879 19 V HN 0.890 nan 8.190 nan 0.000 0.494 20 Y N 5.879 126.193 120.300 0.024 0.000 2.326 20 Y HA 0.537 5.087 4.550 -0.000 0.000 0.337 20 Y C 0.632 176.668 175.900 0.227 0.000 1.023 20 Y CA -0.517 57.676 58.100 0.156 0.000 1.143 20 Y CB 0.747 39.366 38.460 0.264 0.000 1.183 20 Y HN 0.605 nan 8.280 nan 0.000 0.485 21 R N 6.666 127.176 120.500 0.017 0.000 2.562 21 R HA 0.615 4.955 4.340 0.000 0.000 0.298 21 R C -1.288 175.108 176.300 0.160 0.000 0.961 21 R CA -0.764 55.412 56.100 0.126 0.000 0.881 21 R CB 1.800 32.105 30.300 0.007 0.000 1.159 21 R HN 0.670 nan 8.270 nan 0.000 0.450 22 L N 0.532 121.948 121.223 0.322 0.000 2.271 22 L HA 0.470 4.810 4.340 0.000 0.000 0.265 22 L C 0.463 177.431 176.870 0.164 0.000 1.013 22 L CA -1.068 53.934 54.840 0.270 0.000 0.820 22 L CB 1.980 44.301 42.059 0.437 0.000 1.352 22 L HN 0.709 nan 8.230 nan 0.000 0.443 23 S N -0.628 115.142 115.700 0.118 0.000 2.566 23 S HA 0.304 4.774 4.470 0.000 0.000 0.280 23 S C 0.922 175.566 174.600 0.072 0.000 1.343 23 S CA 0.113 58.350 58.200 0.062 0.000 1.036 23 S CB 0.844 64.057 63.200 0.021 0.000 0.866 23 S HN 1.143 nan 8.310 nan 0.000 0.526 24 G N 0.793 109.616 108.800 0.038 0.000 2.176 24 G HA2 0.181 4.141 3.960 0.000 0.000 0.252 24 G HA3 0.181 4.141 3.960 0.000 0.000 0.252 24 G C 1.109 176.033 174.900 0.040 0.000 1.024 24 G CA 0.444 45.566 45.100 0.036 0.000 0.755 24 G HN 2.460 nan 8.290 nan 0.000 0.507 25 G N -1.440 107.384 108.800 0.040 0.000 2.153 25 G HA2 -0.281 3.679 3.960 0.000 0.000 0.252 25 G HA3 -0.281 3.679 3.960 0.000 0.000 0.252 25 G C 0.393 175.302 174.900 0.014 0.000 0.994 25 G CA 0.919 46.035 45.100 0.026 0.000 0.698 25 G HN 1.058 nan 8.290 nan 0.000 0.521 26 R N 0.454 120.982 120.500 0.047 0.000 2.340 26 R HA 0.523 4.863 4.340 0.000 0.000 0.300 26 R C 0.083 176.344 176.300 -0.065 0.000 1.069 26 R CA 0.084 56.175 56.100 -0.014 0.000 0.984 26 R CB 0.757 31.151 30.300 0.157 0.000 1.003 26 R HN 0.489 nan 8.270 nan 0.000 0.459 27 E N 2.092 122.086 120.200 -0.344 0.000 2.293 27 E HA 0.314 4.664 4.350 0.000 0.000 0.270 27 E C -1.435 174.734 176.600 -0.718 0.000 0.879 27 E CA -0.761 55.443 56.400 -0.326 0.000 0.756 27 E CB 2.061 31.623 29.700 -0.231 0.000 1.208 27 E HN 0.403 nan 8.360 nan 0.000 0.428 28 Y N 0.869 121.027 120.300 -0.237 0.000 2.373 28 Y HA 0.308 4.858 4.550 0.000 0.000 0.336 28 Y C 0.706 176.295 175.900 -0.519 0.000 0.979 28 Y CA -0.655 57.235 58.100 -0.351 0.000 1.080 28 Y CB 1.441 39.713 38.460 -0.314 0.000 1.190 28 Y HN 0.630 nan 8.280 nan 0.000 0.446 29 H N 0.574 119.547 119.070 -0.161 0.000 2.788 29 H HA 0.263 4.820 4.556 0.000 0.000 0.262 29 H C 0.221 175.382 175.328 -0.279 0.000 0.968 29 H CA 0.683 56.636 56.048 -0.159 0.000 1.218 29 H CB 1.226 30.925 29.762 -0.106 0.000 1.443 29 H HN 0.558 nan 8.280 nan 0.000 0.478 30 S N -0.483 115.018 115.700 -0.332 0.000 2.643 30 S HA 0.534 5.004 4.470 0.000 0.000 0.270 30 S C -1.802 172.424 174.600 -0.624 0.000 1.166 30 S CA -0.921 57.015 58.200 -0.441 0.000 0.815 30 S CB 1.872 64.989 63.200 -0.140 0.000 1.139 30 S HN 0.110 nan 8.310 nan 0.000 0.472 31 Y N 0.224 120.505 120.300 -0.032 0.000 2.391 31 Y HA 0.529 5.079 4.550 0.000 0.000 0.341 31 Y C -0.511 175.383 175.900 -0.009 0.000 0.965 31 Y CA -0.851 57.215 58.100 -0.058 0.000 1.067 31 Y CB 1.520 39.908 38.460 -0.119 0.000 1.199 31 Y HN 0.742 nan 8.280 nan 0.000 0.450 32 D N 2.735 123.229 120.400 0.156 0.000 2.365 32 D HA 0.432 5.072 4.640 0.000 0.000 0.237 32 D C -0.642 175.727 176.300 0.115 0.000 1.190 32 D CA 0.075 54.144 54.000 0.114 0.000 0.867 32 D CB 0.659 41.519 40.800 0.100 0.000 1.050 32 D HN 0.665 nan 8.370 nan 0.000 0.491 33 A N 3.286 126.171 122.820 0.107 0.000 2.306 33 A HA 0.613 4.933 4.320 0.000 0.000 0.314 33 A C 0.036 177.685 177.584 0.108 0.000 1.164 33 A CA -0.541 51.557 52.037 0.101 0.000 0.822 33 A CB 0.966 20.021 19.000 0.093 0.000 1.130 33 A HN 0.479 nan 8.150 nan 0.000 0.496 34 T N 2.422 117.044 114.554 0.113 0.000 2.786 34 T HA 0.547 4.897 4.350 0.000 0.000 0.283 34 T C -0.650 174.149 174.700 0.166 0.000 0.992 34 T CA 0.148 62.328 62.100 0.134 0.000 0.954 34 T CB 0.263 69.198 68.868 0.111 0.000 0.934 34 T HN 0.393 nan 8.240 nan 0.000 0.440 35 I N 3.365 124.072 120.570 0.228 0.000 2.406 35 I HA 0.488 4.658 4.170 0.000 0.000 0.290 35 I C -0.395 175.964 176.117 0.405 0.000 0.999 35 I CA -0.728 60.744 61.300 0.286 0.000 1.124 35 I CB 1.928 40.068 38.000 0.234 0.000 1.289 35 I HN 0.299 nan 8.210 nan 0.000 0.441 36 V N 4.740 124.859 119.914 0.342 0.000 2.555 36 V HA 0.638 4.758 4.120 0.000 0.000 0.302 36 V C -0.132 176.018 176.094 0.094 0.000 1.038 36 V CA -0.586 61.860 62.300 0.244 0.000 0.887 36 V CB 1.980 33.889 31.823 0.142 0.000 0.991 36 V HN 0.831 nan 8.190 nan 0.000 0.434 37 S N 5.196 120.802 115.700 -0.156 0.000 2.501 37 S HA 0.832 5.302 4.470 0.000 0.000 0.301 37 S C -0.884 173.516 174.600 -0.332 0.000 1.096 37 S CA -0.693 57.099 58.200 -0.680 0.000 1.063 37 S CB 1.619 64.084 63.200 -1.225 0.000 1.042 37 S HN 0.503 nan 8.310 nan 0.000 0.494 38 I N 1.775 122.153 120.570 -0.320 0.000 2.498 38 I HA 0.430 4.600 4.170 0.000 0.000 0.290 38 I C -0.211 175.806 176.117 -0.166 0.000 1.032 38 I CA -0.532 60.668 61.300 -0.167 0.000 1.073 38 I CB 2.117 40.062 38.000 -0.091 0.000 1.251 38 I HN 0.705 nan 8.210 nan 0.000 0.426 39 E N 3.533 123.666 120.200 -0.111 0.000 2.202 39 E HA 0.498 4.848 4.350 0.000 0.000 0.272 39 E C -0.590 175.979 176.600 -0.052 0.000 0.951 39 E CA -0.675 55.675 56.400 -0.082 0.000 0.813 39 E CB 2.375 32.036 29.700 -0.065 0.000 1.151 39 E HN 0.649 nan 8.360 nan 0.000 0.398 40 T N -1.921 112.609 114.554 -0.041 0.000 2.949 40 T HA 0.119 4.469 4.350 0.000 0.000 0.287 40 T C 0.847 175.534 174.700 -0.022 0.000 1.034 40 T CA -0.767 61.315 62.100 -0.031 0.000 1.018 40 T CB 1.146 69.996 68.868 -0.030 0.000 1.135 40 T HN 0.494 nan 8.240 nan 0.000 0.532 41 D N 0.533 120.921 120.400 -0.020 0.000 2.221 41 D HA -0.169 4.471 4.640 0.000 0.000 0.204 41 D C 1.751 178.044 176.300 -0.012 0.000 0.982 41 D CA 1.875 55.867 54.000 -0.015 0.000 0.857 41 D CB -1.140 39.651 40.800 -0.015 0.000 0.934 41 D HN 0.741 nan 8.370 nan 0.000 0.475 42 T N -4.328 110.218 114.554 -0.013 0.000 3.113 42 T HA 0.368 4.718 4.350 0.000 0.000 0.256 42 T C 1.706 176.403 174.700 -0.005 0.000 1.131 42 T CA 0.460 62.554 62.100 -0.009 0.000 1.074 42 T CB -0.103 68.758 68.868 -0.010 0.000 0.944 42 T HN 0.460 nan 8.240 nan 0.000 0.516 43 G N 1.006 109.802 108.800 -0.007 0.000 2.131 43 G HA2 -0.173 3.787 3.960 0.000 0.000 0.223 43 G HA3 -0.173 3.787 3.960 0.000 0.000 0.223 43 G C -0.155 174.745 174.900 0.001 0.000 0.990 43 G CA -0.119 44.980 45.100 -0.002 0.000 0.671 43 G HN 0.596 nan 8.290 nan 0.000 0.521 44 L N 0.798 122.017 121.223 -0.006 0.000 2.375 44 L HA 0.641 4.981 4.340 0.000 0.000 0.271 44 L C 0.448 177.304 176.870 -0.023 0.000 1.107 44 L CA -0.322 54.517 54.840 -0.002 0.000 0.806 44 L CB 1.557 43.614 42.059 -0.004 0.000 1.146 44 L HN 0.126 nan 8.230 nan 0.000 0.447 45 T N 1.191 115.736 114.554 -0.015 0.000 2.824 45 T HA 0.573 4.923 4.350 0.000 0.000 0.282 45 T C 0.022 174.668 174.700 -0.089 0.000 0.993 45 T CA -0.580 61.465 62.100 -0.092 0.000 0.967 45 T CB 1.739 70.562 68.868 -0.075 0.000 0.960 45 T HN 0.752 nan 8.240 nan 0.000 0.441 46 G N 1.473 110.156 108.800 -0.195 0.000 2.448 46 G HA2 0.660 4.620 3.960 0.000 0.000 0.324 46 G HA3 0.660 4.620 3.960 0.000 0.000 0.324 46 G C -1.807 172.939 174.900 -0.258 0.000 1.203 46 G CA -0.786 44.258 45.100 -0.093 0.000 0.954 46 G HN 0.632 nan 8.290 nan 0.000 0.480 47 W N -0.149 121.185 121.300 0.057 0.000 2.761 47 W HA 0.673 5.333 4.660 -0.000 0.000 0.340 47 W C 0.258 176.817 176.519 0.067 0.000 1.072 47 W CA -0.540 56.840 57.345 0.058 0.000 1.215 47 W CB 3.012 32.495 29.460 0.038 0.000 1.420 47 W HN 0.822 nan 8.180 nan 0.000 0.519 48 G N 1.300 110.297 108.800 0.330 0.000 2.719 48 G HA2 0.530 4.490 3.960 0.000 0.000 0.298 48 G HA3 0.530 4.490 3.960 0.000 0.000 0.298 48 G C -2.124 172.907 174.900 0.219 0.000 1.411 48 G CA -0.693 44.543 45.100 0.227 0.000 0.991 48 G HN 0.381 nan 8.290 nan 0.000 0.509 49 E N 0.181 120.480 120.200 0.165 0.000 2.212 49 E HA 0.639 4.989 4.350 0.000 0.000 0.268 49 E C -1.166 175.502 176.600 0.113 0.000 0.902 49 E CA -0.741 55.742 56.400 0.139 0.000 0.779 49 E CB 1.917 31.684 29.700 0.112 0.000 1.172 49 E HN 0.348 nan 8.360 nan 0.000 0.409 50 S N 2.628 118.393 115.700 0.109 0.000 2.779 50 S HA 0.384 4.854 4.470 0.000 0.000 0.293 50 S C -1.442 173.208 174.600 0.085 0.000 1.150 50 S CA -0.487 57.770 58.200 0.094 0.000 1.057 50 S CB 1.258 64.518 63.200 0.100 0.000 1.021 50 S HN 0.438 nan 8.310 nan 0.000 0.485 51 T N 6.898 121.491 114.554 0.066 0.000 3.064 51 T HA 0.417 4.767 4.350 0.000 0.000 0.367 51 T C -2.820 171.911 174.700 0.052 0.000 1.202 51 T CA -1.001 61.133 62.100 0.055 0.000 1.133 51 T CB 1.301 70.182 68.868 0.022 0.000 1.074 51 T HN 0.338 nan 8.240 nan 0.000 0.519 52 P HA 0.103 nan 4.420 nan 0.000 0.268 52 P C -0.431 176.948 177.300 0.132 0.000 1.208 52 P CA -0.459 62.730 63.100 0.148 0.000 0.777 52 P CB 0.395 32.206 31.700 0.185 0.000 0.875 53 F N 3.096 123.031 119.950 -0.025 0.000 2.619 53 F HA 0.363 4.890 4.527 0.000 0.000 0.350 53 F C 1.306 177.202 175.800 0.160 0.000 1.259 53 F CA 0.843 58.744 58.000 -0.165 0.000 1.204 53 F CB -1.050 37.592 39.000 -0.596 0.000 1.556 53 F HN 0.589 nan 8.300 nan 0.000 0.650 54 G N 2.784 111.685 108.800 0.169 0.000 2.598 54 G HA2 -0.327 3.633 3.960 0.000 0.000 0.269 54 G HA3 -0.327 3.633 3.960 0.000 0.000 0.269 54 G C 0.716 175.809 174.900 0.322 0.000 1.289 54 G CA 0.171 45.469 45.100 0.330 0.000 0.926 54 G HN 1.092 nan 8.290 nan 0.000 0.567 55 S N -1.803 114.068 115.700 0.286 0.000 2.554 55 S HA 0.385 4.855 4.470 0.000 0.000 0.226 55 S C 1.305 176.034 174.600 0.214 0.000 0.980 55 S CA 1.141 59.481 58.200 0.234 0.000 0.939 55 S CB 0.344 63.621 63.200 0.128 0.000 0.832 55 S HN 1.899 nan 8.310 nan 0.000 0.486 56 T N -2.649 112.091 114.554 0.310 0.000 3.145 56 T HA 0.297 4.647 4.350 0.000 0.000 0.281 56 T C 0.644 175.569 174.700 0.374 0.000 1.003 56 T CA -0.425 61.844 62.100 0.281 0.000 0.901 56 T CB -0.400 68.617 68.868 0.248 0.000 1.112 56 T HN 0.348 nan 8.240 nan 0.000 0.535 57 Y N 2.731 123.194 120.300 0.271 0.000 2.284 57 Y HA 0.542 5.092 4.550 -0.000 0.000 0.293 57 Y C 0.400 176.381 175.900 0.135 0.000 1.140 57 Y CA -0.326 57.908 58.100 0.224 0.000 1.153 57 Y CB 0.395 39.006 38.460 0.252 0.000 1.114 57 Y HN 0.400 nan 8.280 nan 0.000 0.521 58 I N -2.153 118.392 120.570 -0.041 0.000 3.466 58 I HA 0.729 4.899 4.170 0.000 0.000 0.311 58 I C -0.278 175.862 176.117 0.038 0.000 1.155 58 I CA -1.544 59.685 61.300 -0.118 0.000 0.959 58 I CB 1.552 39.443 38.000 -0.183 0.000 1.332 58 I HN -0.086 nan 8.210 nan 0.000 0.483 59 A N 1.709 124.537 122.820 0.015 0.000 3.026 59 A HA 0.722 5.042 4.320 0.000 0.000 0.272 59 A C 0.167 177.791 177.584 0.067 0.000 1.782 59 A CA 0.404 52.462 52.037 0.035 0.000 1.451 59 A CB -1.700 17.298 19.000 -0.003 0.000 1.081 59 A HN 1.147 nan 8.150 nan 0.000 0.611 60 A N 1.745 124.654 122.820 0.148 0.000 2.594 60 A HA 0.762 5.082 4.320 0.000 0.000 0.296 60 A C -0.796 176.975 177.584 0.310 0.000 1.061 60 A CA -0.379 51.778 52.037 0.199 0.000 0.689 60 A CB 0.809 19.901 19.000 0.153 0.000 1.280 60 A HN 1.504 nan 8.150 nan 0.000 0.406 61 H N -1.729 117.408 119.070 0.112 0.000 3.037 61 H HA 0.766 5.322 4.556 0.000 0.000 0.355 61 H C 0.637 176.032 175.328 0.111 0.000 1.263 61 H CA -0.347 55.771 56.048 0.118 0.000 1.129 61 H CB 1.534 31.359 29.762 0.104 0.000 1.861 61 H HN 0.945 nan 8.280 nan 0.000 0.546 62 A N 1.630 124.473 122.820 0.039 0.000 1.908 62 A HA -0.068 4.252 4.320 0.000 0.000 0.218 62 A C 2.350 179.862 177.584 -0.119 0.000 1.181 62 A CA 1.912 53.944 52.037 -0.009 0.000 0.627 62 A CB -1.582 17.460 19.000 0.069 0.000 0.818 62 A HN 0.956 nan 8.150 nan 0.000 0.445 63 G N -0.676 108.019 108.800 -0.175 0.000 2.442 63 G HA2 -0.030 3.930 3.960 0.000 0.000 0.219 63 G HA3 -0.030 3.930 3.960 0.000 0.000 0.219 63 G C 1.481 176.170 174.900 -0.351 0.000 1.141 63 G CA 1.341 46.332 45.100 -0.182 0.000 0.763 63 G HN 0.733 nan 8.290 nan 0.000 0.554 64 G N 0.211 108.464 108.800 -0.912 0.000 2.402 64 G HA2 -0.102 3.858 3.960 0.000 0.000 0.216 64 G HA3 -0.102 3.858 3.960 0.000 0.000 0.216 64 G C 1.857 176.696 174.900 -0.101 0.000 1.162 64 G CA 1.691 46.546 45.100 -0.409 0.000 0.777 64 G HN 0.381 nan 8.290 nan 0.000 0.539 65 T N 0.928 115.421 114.554 -0.101 0.000 2.665 65 T HA -0.144 4.206 4.350 0.000 0.000 0.268 65 T C 2.447 177.151 174.700 0.008 0.000 1.035 65 T CA 1.356 63.458 62.100 0.004 0.000 1.151 65 T CB -0.180 68.701 68.868 0.022 0.000 0.862 65 T HN 0.257 nan 8.240 nan 0.000 0.438 66 R N 0.873 121.369 120.500 -0.008 0.000 2.092 66 R HA 0.131 4.471 4.340 0.000 0.000 0.231 66 R C 2.889 179.203 176.300 0.024 0.000 1.119 66 R CA 1.091 57.206 56.100 0.024 0.000 0.970 66 R CB -0.472 29.846 30.300 0.030 0.000 0.864 66 R HN 0.387 nan 8.270 nan 0.000 0.440 67 A N 1.244 124.063 122.820 -0.001 0.000 1.933 67 A HA -0.106 4.214 4.320 0.000 0.000 0.218 67 A C 2.324 179.888 177.584 -0.034 0.000 1.175 67 A CA 1.680 53.718 52.037 0.002 0.000 0.628 67 A CB -0.512 18.494 19.000 0.010 0.000 0.814 67 A HN 0.392 nan 8.150 nan 0.000 0.444 68 A N -0.412 122.377 122.820 -0.052 0.000 1.968 68 A HA 0.066 4.386 4.320 0.000 0.000 0.217 68 A C 2.066 179.588 177.584 -0.104 0.000 1.169 68 A CA 1.238 53.197 52.037 -0.130 0.000 0.638 68 A CB -0.506 18.437 19.000 -0.095 0.000 0.812 68 A HN 0.461 nan 8.150 nan 0.000 0.446 69 L N -0.319 120.876 121.223 -0.047 0.000 2.201 69 L HA -0.140 4.200 4.340 0.000 0.000 0.212 69 L C 2.319 179.109 176.870 -0.134 0.000 1.105 69 L CA 0.795 55.598 54.840 -0.063 0.000 0.775 69 L CB -0.437 41.637 42.059 0.024 0.000 0.913 69 L HN 0.356 nan 8.230 nan 0.000 0.440 70 E N 0.239 120.424 120.200 -0.026 0.000 2.209 70 E HA -0.182 4.168 4.350 0.000 0.000 0.196 70 E C 2.188 178.699 176.600 -0.148 0.000 0.993 70 E CA 1.167 57.584 56.400 0.028 0.000 0.819 70 E CB 0.008 29.767 29.700 0.099 0.000 0.745 70 E HN 0.562 nan 8.360 nan 0.000 0.477 71 L N -0.380 120.741 121.223 -0.169 0.000 2.221 71 L HA 0.033 4.373 4.340 0.000 0.000 0.202 71 L C 2.516 179.246 176.870 -0.233 0.000 1.074 71 L CA 0.294 55.026 54.840 -0.181 0.000 0.795 71 L CB -0.357 41.611 42.059 -0.152 0.000 0.960 71 L HN 0.053 nan 8.230 nan 0.000 0.458 72 L N 0.220 121.303 121.223 -0.233 0.000 2.056 72 L HA -0.124 4.217 4.340 0.000 0.000 0.207 72 L C 2.928 179.637 176.870 -0.270 0.000 1.078 72 L CA 1.162 55.873 54.840 -0.215 0.000 0.749 72 L CB -0.738 41.223 42.059 -0.162 0.000 0.901 72 L HN 0.219 nan 8.230 nan 0.000 0.433 73 A N 0.715 123.285 122.820 -0.417 0.000 1.858 73 A HA -0.109 4.211 4.320 0.000 0.000 0.216 73 A C -0.079 177.213 177.584 -0.486 0.000 1.190 73 A CA 1.628 53.368 52.037 -0.494 0.000 0.617 73 A CB -1.846 16.711 19.000 -0.737 0.000 0.827 73 A HN 0.280 nan 8.150 nan 0.000 0.443 74 P HA -0.053 nan 4.420 nan 0.000 0.220 74 P C 1.499 178.691 177.300 -0.179 0.000 1.148 74 P CA 1.622 64.531 63.100 -0.317 0.000 0.803 74 P CB -0.109 31.442 31.700 -0.248 0.000 0.782 75 A N 0.274 122.979 122.820 -0.191 0.000 1.969 75 A HA -0.121 4.199 4.320 0.000 0.000 0.218 75 A C 1.980 179.504 177.584 -0.101 0.000 1.169 75 A CA 1.489 53.449 52.037 -0.129 0.000 0.635 75 A CB -1.403 17.517 19.000 -0.134 0.000 0.810 75 A HN 0.380 nan 8.150 nan 0.000 0.445 76 I N -3.140 117.365 120.570 -0.108 0.000 3.883 76 I HA 0.320 4.490 4.170 0.000 0.000 0.326 76 I C -0.141 175.941 176.117 -0.060 0.000 1.283 76 I CA -0.416 60.840 61.300 -0.074 0.000 1.161 76 I CB -0.099 37.864 38.000 -0.062 0.000 1.012 76 I HN -0.023 nan 8.210 nan 0.000 0.421 77 L N 3.173 124.358 121.223 -0.063 0.000 2.525 77 L HA 0.222 4.562 4.340 0.000 0.000 0.278 77 L C 1.490 178.341 176.870 -0.032 0.000 1.218 77 L CA 1.248 56.066 54.840 -0.037 0.000 0.878 77 L CB 0.265 42.311 42.059 -0.021 0.000 1.127 77 L HN 0.597 nan 8.230 nan 0.000 0.492 78 G N 2.436 111.220 108.800 -0.026 0.000 2.217 78 G HA2 -0.274 3.686 3.960 0.000 0.000 0.246 78 G HA3 -0.274 3.686 3.960 0.000 0.000 0.246 78 G C 0.327 175.209 174.900 -0.030 0.000 0.990 78 G CA -0.140 44.944 45.100 -0.025 0.000 0.627 78 G HN 0.462 nan 8.290 nan 0.000 0.522 79 M N 1.073 120.652 119.600 -0.035 0.000 2.241 79 M HA 0.295 4.775 4.480 0.000 0.000 0.335 79 M C 0.190 176.464 176.300 -0.043 0.000 1.122 79 M CA -0.346 54.931 55.300 -0.038 0.000 1.164 79 M CB 0.450 33.027 32.600 -0.038 0.000 1.459 79 M HN 0.159 nan 8.290 nan 0.000 0.461 80 D N 3.651 124.021 120.400 -0.049 0.000 2.358 80 D HA 0.110 4.750 4.640 0.000 0.000 0.258 80 D C -1.652 174.604 176.300 -0.073 0.000 1.223 80 D CA -1.816 52.149 54.000 -0.059 0.000 0.886 80 D CB 0.988 41.749 40.800 -0.064 0.000 1.120 80 D HN 0.254 nan 8.370 nan 0.000 0.482 81 P HA -0.053 nan 4.420 nan 0.000 0.230 81 P C 0.825 178.034 177.300 -0.152 0.000 1.158 81 P CA 0.566 63.612 63.100 -0.090 0.000 0.769 81 P CB 0.361 32.018 31.700 -0.071 0.000 0.807 82 R N -0.364 120.044 120.500 -0.153 0.000 2.240 82 R HA 0.072 4.412 4.340 0.000 0.000 0.203 82 R C 1.195 177.356 176.300 -0.232 0.000 1.011 82 R CA 0.416 56.393 56.100 -0.205 0.000 1.007 82 R CB -0.209 30.004 30.300 -0.146 0.000 0.911 82 R HN 0.357 nan 8.270 nan 0.000 0.468 83 Q N 1.591 121.271 119.800 -0.199 0.000 3.027 83 Q HA 0.021 4.361 4.340 0.000 0.000 0.260 83 Q C 0.569 176.426 176.000 -0.239 0.000 1.379 83 Q CA -0.193 55.464 55.803 -0.244 0.000 1.038 83 Q CB 0.412 29.056 28.738 -0.158 0.000 1.578 83 Q HN 0.547 nan 8.270 nan 0.000 0.571 84 H N -0.136 118.822 119.070 -0.187 0.000 2.387 84 H HA -0.132 4.424 4.556 0.000 0.000 0.299 84 H C 0.256 175.630 175.328 0.078 0.000 1.090 84 H CA 1.080 57.066 56.048 -0.103 0.000 1.332 84 H CB 0.317 29.966 29.762 -0.188 0.000 1.386 84 H HN 0.352 nan 8.280 nan 0.000 0.516 85 D N 0.708 121.036 120.400 -0.121 0.000 2.149 85 D HA -0.050 4.590 4.640 0.000 0.000 0.201 85 D C 2.400 178.768 176.300 0.112 0.000 0.972 85 D CA 0.490 54.531 54.000 0.068 0.000 0.835 85 D CB 0.035 40.823 40.800 -0.021 0.000 0.966 85 D HN 0.270 nan 8.370 nan 0.000 0.476 86 R N 0.375 120.880 120.500 0.008 0.000 2.119 86 R HA 0.095 4.435 4.340 0.000 0.000 0.222 86 R C 2.464 178.793 176.300 0.048 0.000 1.088 86 R CA 0.197 56.309 56.100 0.020 0.000 0.984 86 R CB -0.525 29.756 30.300 -0.032 0.000 0.884 86 R HN 0.316 nan 8.270 nan 0.000 0.447 87 I N -0.154 120.452 120.570 0.061 0.000 2.226 87 I HA -0.267 3.903 4.170 0.000 0.000 0.245 87 I C 2.490 178.686 176.117 0.132 0.000 1.100 87 I CA 1.077 62.421 61.300 0.073 0.000 1.374 87 I CB -0.374 37.669 38.000 0.072 0.000 1.057 87 I HN 0.277 nan 8.210 nan 0.000 0.413 88 W N 2.632 123.952 121.300 0.033 0.000 2.338 88 W HA -0.249 4.411 4.660 0.000 0.000 0.304 88 W C 1.984 178.520 176.519 0.028 0.000 1.212 88 W CA 1.824 59.200 57.345 0.052 0.000 1.264 88 W CB -0.253 29.261 29.460 0.090 0.000 1.142 88 W HN 0.223 nan 8.180 nan 0.000 0.512 89 D N 0.065 120.569 120.400 0.173 0.000 2.117 89 D HA -0.208 4.432 4.640 0.000 0.000 0.197 89 D C 2.048 178.321 176.300 -0.044 0.000 0.987 89 D CA 1.719 55.752 54.000 0.056 0.000 0.829 89 D CB -0.431 40.415 40.800 0.078 0.000 0.961 89 D HN 0.059 nan 8.370 nan 0.000 0.460 90 R N 0.512 120.990 120.500 -0.036 0.000 2.073 90 R HA -0.026 4.314 4.340 0.000 0.000 0.234 90 R C 2.258 178.488 176.300 -0.117 0.000 1.134 90 R CA 1.268 57.330 56.100 -0.064 0.000 0.952 90 R CB -0.549 29.722 30.300 -0.048 0.000 0.850 90 R HN 0.167 nan 8.270 nan 0.000 0.433 91 M N -0.218 119.282 119.600 -0.167 0.000 2.086 91 M HA -0.147 4.333 4.480 0.000 0.000 0.261 91 M C 2.353 178.484 176.300 -0.282 0.000 1.067 91 M CA 1.911 57.068 55.300 -0.239 0.000 1.116 91 M CB -0.318 32.101 32.600 -0.301 0.000 1.348 91 M HN 0.119 nan 8.290 nan 0.000 0.407 92 R N 0.363 120.644 120.500 -0.365 0.000 2.091 92 R HA -0.167 4.173 4.340 0.000 0.000 0.238 92 R C 1.592 177.803 176.300 -0.148 0.000 1.136 92 R CA 1.563 57.496 56.100 -0.278 0.000 0.959 92 R CB -0.531 29.619 30.300 -0.249 0.000 0.856 92 R HN 0.367 nan 8.270 nan 0.000 0.437 93 D N -0.767 119.563 120.400 -0.118 0.000 2.264 93 D HA -0.072 4.568 4.640 0.000 0.000 0.208 93 D C 1.505 177.756 176.300 -0.082 0.000 0.966 93 D CA 1.157 55.110 54.000 -0.078 0.000 0.864 93 D CB 0.002 40.766 40.800 -0.059 0.000 0.933 93 D HN 0.207 nan 8.370 nan 0.000 0.499 94 T N -0.192 114.298 114.554 -0.107 0.000 2.939 94 T HA 0.122 4.472 4.350 0.000 0.000 0.254 94 T C 0.524 175.158 174.700 -0.111 0.000 1.041 94 T CA 0.171 62.206 62.100 -0.107 0.000 1.142 94 T CB 0.484 69.277 68.868 -0.125 0.000 0.874 94 T HN -0.035 nan 8.240 nan 0.000 0.452 95 L N 0.932 122.080 121.223 -0.124 0.000 2.562 95 L HA 0.484 4.824 4.340 0.000 0.000 0.266 95 L C -0.994 175.834 176.870 -0.069 0.000 0.949 95 L CA -0.817 53.952 54.840 -0.118 0.000 0.879 95 L CB 1.702 43.644 42.059 -0.195 0.000 1.278 95 L HN -0.193 nan 8.230 nan 0.000 0.404 96 K N 3.558 123.955 120.400 -0.005 0.000 2.326 96 K HA 0.588 4.908 4.320 0.000 0.000 0.275 96 K C 0.809 177.493 176.600 0.139 0.000 1.018 96 K CA 1.000 57.306 56.287 0.031 0.000 0.962 96 K CB 0.479 32.998 32.500 0.033 0.000 0.953 96 K HN 1.032 nan 8.250 nan 0.000 0.475 97 G N 2.744 111.581 108.800 0.061 0.000 2.547 97 G HA2 -0.355 3.605 3.960 0.000 0.000 0.271 97 G HA3 -0.355 3.605 3.960 0.000 0.000 0.271 97 G C -0.469 174.496 174.900 0.109 0.000 1.209 97 G CA 0.416 45.544 45.100 0.047 0.000 0.959 97 G HN 1.071 nan 8.290 nan 0.000 0.563 98 H N -0.763 118.304 119.070 -0.006 0.000 2.626 98 H HA -0.152 4.404 4.556 0.000 0.000 0.317 98 H C 1.741 177.066 175.328 -0.005 0.000 1.140 98 H CA 1.264 57.311 56.048 -0.002 0.000 1.134 98 H CB -1.042 28.706 29.762 -0.023 0.000 1.486 98 H HN 0.641 nan 8.280 nan 0.000 0.417 99 R N 0.600 121.149 120.500 0.082 0.000 2.148 99 R HA -0.119 4.221 4.340 0.000 0.000 0.227 99 R C 1.923 178.301 176.300 0.130 0.000 1.103 99 R CA 1.376 57.545 56.100 0.115 0.000 0.983 99 R CB 0.011 30.412 30.300 0.167 0.000 0.874 99 R HN 0.659 nan 8.270 nan 0.000 0.451 100 D N 0.484 120.952 120.400 0.113 0.000 2.149 100 D HA -0.196 4.444 4.640 0.000 0.000 0.198 100 D C 1.567 177.930 176.300 0.106 0.000 0.990 100 D CA 1.561 55.628 54.000 0.112 0.000 0.839 100 D CB -0.189 40.675 40.800 0.106 0.000 0.948 100 D HN 0.239 nan 8.370 nan 0.000 0.460 101 A N 0.964 123.844 122.820 0.100 0.000 1.898 101 A HA -0.051 4.269 4.320 0.000 0.000 0.214 101 A C 2.400 180.019 177.584 0.058 0.000 1.183 101 A CA 0.812 52.892 52.037 0.071 0.000 0.622 101 A CB -0.430 18.601 19.000 0.052 0.000 0.824 101 A HN 0.098 nan 8.150 nan 0.000 0.444 102 R N -0.161 120.369 120.500 0.050 0.000 2.105 102 R HA -0.130 4.210 4.340 0.000 0.000 0.239 102 R C 2.455 178.849 176.300 0.156 0.000 1.135 102 R CA 1.184 57.316 56.100 0.052 0.000 0.967 102 R CB -0.541 29.735 30.300 -0.039 0.000 0.861 102 R HN 0.510 nan 8.270 nan 0.000 0.442 103 A N 1.564 124.487 122.820 0.172 0.000 1.873 103 A HA -0.231 4.089 4.320 0.000 0.000 0.218 103 A C 2.437 180.114 177.584 0.155 0.000 1.193 103 A CA 2.071 54.215 52.037 0.178 0.000 0.629 103 A CB -0.906 18.180 19.000 0.145 0.000 0.826 103 A HN 0.426 nan 8.150 nan 0.000 0.447 104 A N -0.620 122.279 122.820 0.132 0.000 1.902 104 A HA -0.042 4.278 4.320 0.000 0.000 0.217 104 A C 2.199 179.860 177.584 0.129 0.000 1.181 104 A CA 1.607 53.724 52.037 0.132 0.000 0.623 104 A CB -0.609 18.467 19.000 0.126 0.000 0.818 104 A HN 0.498 nan 8.150 nan 0.000 0.443 105 L N -0.959 120.330 121.223 0.111 0.000 2.109 105 L HA -0.154 4.186 4.340 0.000 0.000 0.207 105 L C 2.357 179.312 176.870 0.141 0.000 1.086 105 L CA 1.705 56.601 54.840 0.093 0.000 0.760 105 L CB -0.567 41.523 42.059 0.051 0.000 0.910 105 L HN 0.466 nan 8.230 nan 0.000 0.437 106 D N 0.469 120.992 120.400 0.204 0.000 2.117 106 D HA -0.172 4.468 4.640 0.000 0.000 0.198 106 D C 2.171 178.680 176.300 0.349 0.000 0.982 106 D CA 1.160 55.345 54.000 0.308 0.000 0.828 106 D CB 0.087 41.119 40.800 0.387 0.000 0.967 106 D HN 0.227 nan 8.370 nan 0.000 0.464 107 I N 0.481 121.197 120.570 0.245 0.000 2.202 107 I HA -0.200 3.970 4.170 0.000 0.000 0.242 107 I C 2.514 178.761 176.117 0.217 0.000 1.091 107 I CA 1.005 62.432 61.300 0.212 0.000 1.368 107 I CB -0.368 37.716 38.000 0.139 0.000 1.058 107 I HN 0.053 nan 8.210 nan 0.000 0.410 108 A N -0.024 122.896 122.820 0.167 0.000 1.908 108 A HA -0.253 4.067 4.320 0.000 0.000 0.218 108 A C 2.451 180.089 177.584 0.090 0.000 1.181 108 A CA 1.997 54.100 52.037 0.109 0.000 0.627 108 A CB -1.290 17.737 19.000 0.045 0.000 0.818 108 A HN 0.558 nan 8.150 nan 0.000 0.445 109 C N -2.987 116.375 119.300 0.104 0.000 2.429 109 C HA -0.142 4.318 4.460 0.000 0.000 0.277 109 C C 2.391 177.391 174.990 0.016 0.000 1.262 109 C CA 0.608 59.647 59.018 0.035 0.000 1.733 109 C CB -1.724 26.025 27.740 0.014 0.000 2.010 109 C HN 0.832 nan 8.230 nan 0.000 0.483 110 W N 1.021 122.333 121.300 0.019 0.000 2.381 110 W HA -0.097 4.564 4.660 0.000 0.000 0.301 110 W C 2.297 178.801 176.519 -0.025 0.000 1.205 110 W CA 1.637 58.977 57.345 -0.009 0.000 1.285 110 W CB -0.587 28.852 29.460 -0.034 0.000 1.133 110 W HN 0.318 nan 8.180 nan 0.000 0.521 111 D N 0.395 120.924 120.400 0.214 0.000 2.116 111 D HA -0.211 4.429 4.640 0.000 0.000 0.193 111 D C 1.878 178.222 176.300 0.073 0.000 0.998 111 D CA 1.733 55.804 54.000 0.120 0.000 0.836 111 D CB -0.391 40.490 40.800 0.135 0.000 0.951 111 D HN 0.125 nan 8.370 nan 0.000 0.449 112 I N 0.453 121.051 120.570 0.046 0.000 2.142 112 I HA -0.253 3.917 4.170 0.000 0.000 0.240 112 I C 2.579 178.690 176.117 -0.010 0.000 1.078 112 I CA 1.099 62.403 61.300 0.007 0.000 1.343 112 I CB -0.379 37.609 38.000 -0.020 0.000 1.046 112 I HN 0.011 nan 8.210 nan 0.000 0.405 113 A N 0.850 123.647 122.820 -0.039 0.000 1.873 113 A HA -0.278 4.042 4.320 0.000 0.000 0.218 113 A C 2.532 180.107 177.584 -0.016 0.000 1.193 113 A CA 2.363 54.355 52.037 -0.074 0.000 0.629 113 A CB -1.070 17.807 19.000 -0.205 0.000 0.826 113 A HN 0.462 nan 8.150 nan 0.000 0.447 114 A N -1.104 121.737 122.820 0.035 0.000 1.902 114 A HA -0.214 4.106 4.320 0.000 0.000 0.217 114 A C 2.146 179.741 177.584 0.018 0.000 1.181 114 A CA 1.719 53.780 52.037 0.040 0.000 0.623 114 A CB -0.620 18.404 19.000 0.040 0.000 0.818 114 A HN 0.671 nan 8.150 nan 0.000 0.443 115 Q N -0.677 119.135 119.800 0.019 0.000 2.061 115 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 115 Q C 2.482 178.489 176.000 0.011 0.000 0.984 115 Q CA 1.513 57.328 55.803 0.020 0.000 0.846 115 Q CB -0.432 28.323 28.738 0.029 0.000 0.902 115 Q HN 0.685 nan 8.270 nan 0.000 0.421 116 A N 1.100 123.921 122.820 0.002 0.000 1.908 116 A HA -0.172 4.148 4.320 0.000 0.000 0.218 116 A C 2.209 179.791 177.584 -0.002 0.000 1.181 116 A CA 1.797 53.831 52.037 -0.005 0.000 0.627 116 A CB -0.759 18.230 19.000 -0.018 0.000 0.818 116 A HN 0.419 nan 8.150 nan 0.000 0.445 117 A N -1.695 121.125 122.820 -0.001 0.000 2.206 117 A HA 0.394 4.714 4.320 0.000 0.000 0.211 117 A C 1.778 179.368 177.584 0.009 0.000 1.158 117 A CA 1.218 53.257 52.037 0.004 0.000 0.761 117 A CB -1.105 17.900 19.000 0.008 0.000 0.801 117 A HN 2.011 nan 8.150 nan 0.000 0.473 118 G N -1.007 107.799 108.800 0.011 0.000 2.295 118 G HA2 -0.203 3.757 3.960 0.000 0.000 0.287 118 G HA3 -0.203 3.757 3.960 0.000 0.000 0.287 118 G C -0.197 174.713 174.900 0.016 0.000 1.055 118 G CA 0.649 45.757 45.100 0.014 0.000 0.922 118 G HN 0.528 nan 8.290 nan 0.000 0.503 119 L N 0.161 121.395 121.223 0.017 0.000 2.388 119 L HA 0.584 4.924 4.340 0.000 0.000 0.264 119 L C -2.026 174.850 176.870 0.009 0.000 0.998 119 L CA -2.698 52.153 54.840 0.019 0.000 0.817 119 L CB 2.816 44.890 42.059 0.024 0.000 1.338 119 L HN -0.096 nan 8.230 nan 0.000 0.414 120 P HA 0.012 nan 4.420 nan 0.000 0.272 120 P C 0.557 177.806 177.300 -0.085 0.000 1.223 120 P CA -0.417 62.684 63.100 0.002 0.000 0.784 120 P CB 1.171 32.959 31.700 0.148 0.000 0.923 121 L N 3.949 124.938 121.223 -0.390 0.000 2.081 121 L HA -0.208 4.132 4.340 0.000 0.000 0.212 121 L C 2.425 179.244 176.870 -0.084 0.000 1.080 121 L CA 2.136 56.796 54.840 -0.300 0.000 0.754 121 L CB -1.333 40.417 42.059 -0.515 0.000 0.893 121 L HN 0.568 nan 8.230 nan 0.000 0.433 122 C N -2.114 117.266 119.300 0.134 0.000 2.410 122 C HA -0.070 4.390 4.460 0.000 0.000 0.281 122 C C 1.790 176.804 174.990 0.040 0.000 1.318 122 C CA 0.481 59.569 59.018 0.118 0.000 1.776 122 C CB -1.483 26.347 27.740 0.151 0.000 1.942 122 C HN 0.530 nan 8.230 nan 0.000 0.508 123 D N 0.188 120.615 120.400 0.045 0.000 2.325 123 D HA 0.157 4.797 4.640 0.000 0.000 0.225 123 D C 1.594 177.916 176.300 0.037 0.000 1.096 123 D CA 0.444 54.462 54.000 0.031 0.000 0.844 123 D CB 0.143 40.961 40.800 0.031 0.000 0.925 123 D HN 0.544 nan 8.370 nan 0.000 0.513 124 M N -0.648 118.980 119.600 0.047 0.000 2.292 124 M HA 0.046 4.526 4.480 0.000 0.000 0.286 124 M C 0.811 177.181 176.300 0.116 0.000 1.002 124 M CA 0.605 55.969 55.300 0.108 0.000 1.029 124 M CB 0.572 33.278 32.600 0.176 0.000 1.537 124 M HN -0.085 nan 8.290 nan 0.000 0.543 125 T N -2.971 111.586 114.554 0.005 0.000 3.331 125 T HA 0.583 4.933 4.350 0.000 0.000 0.282 125 T C 1.035 175.698 174.700 -0.061 0.000 1.010 125 T CA 0.421 62.470 62.100 -0.085 0.000 0.928 125 T CB 0.398 69.125 68.868 -0.235 0.000 1.154 125 T HN 0.479 nan 8.240 nan 0.000 0.516 126 G N -0.107 108.683 108.800 -0.017 0.000 2.481 126 G HA2 0.355 4.315 3.960 0.000 0.000 0.200 126 G HA3 0.355 4.315 3.960 0.000 0.000 0.200 126 G C 0.578 175.473 174.900 -0.008 0.000 1.012 126 G CA -0.064 45.026 45.100 -0.015 0.000 0.676 126 G HN 1.928 nan 8.290 nan 0.000 0.488 127 G N -0.582 108.213 108.800 -0.008 0.000 2.697 127 G HA2 0.393 4.353 3.960 0.000 0.000 0.684 127 G HA3 0.393 4.353 3.960 0.000 0.000 0.684 127 G C -0.369 174.524 174.900 -0.012 0.000 1.274 127 G CA 0.420 45.518 45.100 -0.003 0.000 0.806 127 G HN 1.111 nan 8.290 nan 0.000 0.644 128 R N 0.796 121.292 120.500 -0.008 0.000 2.502 128 R HA 0.323 4.663 4.340 0.000 0.000 0.292 128 R C 0.393 176.678 176.300 -0.025 0.000 0.998 128 R CA -0.234 55.854 56.100 -0.019 0.000 1.056 128 R CB 0.259 30.550 30.300 -0.015 0.000 0.939 128 R HN 0.467 nan 8.270 nan 0.000 0.411 129 V N 4.913 124.805 119.914 -0.037 0.000 2.530 129 V HA 0.217 4.337 4.120 0.000 0.000 0.282 129 V C 0.685 176.756 176.094 -0.038 0.000 1.048 129 V CA -0.310 61.969 62.300 -0.035 0.000 0.997 129 V CB 1.061 32.859 31.823 -0.041 0.000 0.987 129 V HN 0.996 nan 8.190 nan 0.000 0.477 130 A N 4.417 127.219 122.820 -0.030 0.000 2.531 130 A HA 0.548 4.868 4.320 0.000 0.000 0.236 130 A C 0.978 178.540 177.584 -0.037 0.000 1.062 130 A CA 0.764 52.783 52.037 -0.030 0.000 0.760 130 A CB -0.597 18.389 19.000 -0.023 0.000 0.995 130 A HN 2.276 nan 8.150 nan 0.000 0.501 131 G N 1.794 110.572 108.800 -0.038 0.000 2.758 131 G HA2 0.037 3.997 3.960 0.000 0.000 0.686 131 G HA3 0.037 3.997 3.960 0.000 0.000 0.686 131 G C -2.894 171.973 174.900 -0.055 0.000 1.389 131 G CA -0.403 44.672 45.100 -0.042 0.000 0.845 131 G HN 0.827 nan 8.290 nan 0.000 0.572 132 P HA 0.458 nan 4.420 nan 0.000 0.274 132 P C 0.084 177.336 177.300 -0.080 0.000 1.237 132 P CA -0.599 62.459 63.100 -0.070 0.000 0.793 132 P CB 0.908 32.569 31.700 -0.065 0.000 0.977 133 V N 3.853 123.711 119.914 -0.094 0.000 2.461 133 V HA 0.218 4.338 4.120 0.000 0.000 0.275 133 V C -2.008 174.024 176.094 -0.104 0.000 1.047 133 V CA -1.687 60.552 62.300 -0.103 0.000 0.955 133 V CB 0.587 32.342 31.823 -0.115 0.000 0.988 133 V HN 0.557 nan 8.190 nan 0.000 0.471 134 P HA 0.124 nan 4.420 nan 0.000 0.266 134 P C -0.540 176.686 177.300 -0.122 0.000 1.195 134 P CA 0.178 63.209 63.100 -0.115 0.000 0.768 134 P CB 0.493 32.127 31.700 -0.110 0.000 0.838 135 V N 1.802 121.614 119.914 -0.169 0.000 2.732 135 V HA 0.619 4.739 4.120 0.000 0.000 0.310 135 V C -0.226 175.862 176.094 -0.010 0.000 1.053 135 V CA -0.982 61.218 62.300 -0.167 0.000 0.957 135 V CB 1.911 33.475 31.823 -0.433 0.000 1.018 135 V HN 0.447 nan 8.190 nan 0.000 0.452 136 I N 3.142 123.798 120.570 0.144 0.000 2.474 136 I HA 0.653 4.823 4.170 0.000 0.000 0.294 136 I C 0.530 176.812 176.117 0.274 0.000 1.005 136 I CA -0.254 61.155 61.300 0.181 0.000 1.113 136 I CB 2.193 40.253 38.000 0.099 0.000 1.289 136 I HN 1.080 nan 8.210 nan 0.000 0.436 137 S N 4.322 120.012 115.700 -0.016 0.000 2.617 137 S HA 0.365 4.835 4.470 0.000 0.000 0.269 137 S C -0.158 174.319 174.600 -0.205 0.000 1.292 137 S CA -0.559 57.408 58.200 -0.387 0.000 1.010 137 S CB 1.589 64.221 63.200 -0.946 0.000 0.944 137 S HN 0.602 nan 8.310 nan 0.000 0.536 138 S N 1.575 117.163 115.700 -0.187 0.000 2.532 138 S HA 0.437 4.907 4.470 0.000 0.000 0.318 138 S C -0.600 173.992 174.600 -0.014 0.000 1.083 138 S CA -0.839 57.356 58.200 -0.008 0.000 1.131 138 S CB -0.423 62.849 63.200 0.120 0.000 0.973 138 S HN 0.593 nan 8.310 nan 0.000 0.468 139 I N 4.945 125.461 120.570 -0.090 0.000 2.282 139 I HA 0.277 4.447 4.170 0.000 0.000 0.290 139 I C 1.331 177.311 176.117 -0.228 0.000 1.090 139 I CA -0.344 60.871 61.300 -0.142 0.000 1.231 139 I CB -0.111 37.822 38.000 -0.112 0.000 1.434 139 I HN 0.611 nan 8.210 nan 0.000 0.487 140 G N 4.211 112.735 108.800 -0.460 0.000 2.614 140 G HA2 0.338 4.298 3.960 0.000 0.000 0.239 140 G HA3 0.338 4.298 3.960 0.000 0.000 0.239 140 G C 0.570 175.261 174.900 -0.349 0.000 1.240 140 G CA -0.374 44.248 45.100 -0.796 0.000 0.842 140 G HN 0.709 nan 8.290 nan 0.000 0.584 141 G N -0.316 108.328 108.800 -0.260 0.000 2.380 141 G HA2 0.441 4.401 3.960 0.000 0.000 0.242 141 G HA3 0.441 4.401 3.960 0.000 0.000 0.242 141 G C -0.345 174.502 174.900 -0.089 0.000 1.298 141 G CA 0.202 45.231 45.100 -0.118 0.000 0.878 141 G HN 0.653 nan 8.290 nan 0.000 0.542 142 D N -1.066 119.298 120.400 -0.060 0.000 2.879 142 D HA 0.230 4.870 4.640 0.000 0.000 0.346 142 D C 0.447 176.729 176.300 -0.030 0.000 1.390 142 D CA -0.021 53.955 54.000 -0.040 0.000 0.838 142 D CB 0.529 41.303 40.800 -0.043 0.000 1.416 142 D HN 0.603 nan 8.370 nan 0.000 0.493 143 T N -0.839 113.701 114.554 -0.024 0.000 2.855 143 T HA 0.245 4.595 4.350 0.000 0.000 0.314 143 T C -1.807 172.876 174.700 -0.028 0.000 1.077 143 T CA -0.647 61.441 62.100 -0.022 0.000 1.095 143 T CB 0.875 69.733 68.868 -0.017 0.000 0.987 143 T HN 0.085 nan 8.240 nan 0.000 0.546 144 P HA -0.120 nan 4.420 nan 0.000 0.216 144 P C 1.608 178.886 177.300 -0.037 0.000 1.153 144 P CA 1.065 64.143 63.100 -0.036 0.000 0.858 144 P CB 0.086 31.764 31.700 -0.036 0.000 0.789 145 E N -0.816 119.366 120.200 -0.030 0.000 2.152 145 E HA -0.052 4.298 4.350 0.000 0.000 0.192 145 E C 2.050 178.636 176.600 -0.024 0.000 0.983 145 E CA 1.124 57.508 56.400 -0.027 0.000 0.818 145 E CB -0.758 28.929 29.700 -0.021 0.000 0.758 145 E HN 0.174 nan 8.360 nan 0.000 0.467 146 A N 1.116 123.922 122.820 -0.023 0.000 1.898 146 A HA -0.120 4.200 4.320 0.000 0.000 0.216 146 A C 2.267 179.836 177.584 -0.025 0.000 1.181 146 A CA 1.292 53.317 52.037 -0.020 0.000 0.620 146 A CB -0.421 18.567 19.000 -0.019 0.000 0.819 146 A HN 0.133 nan 8.150 nan 0.000 0.442 147 M N -1.342 118.237 119.600 -0.036 0.000 2.132 147 M HA -0.095 4.385 4.480 0.000 0.000 0.263 147 M C 2.382 178.654 176.300 -0.047 0.000 1.065 147 M CA 1.724 56.997 55.300 -0.046 0.000 1.122 147 M CB -0.290 32.277 32.600 -0.055 0.000 1.365 147 M HN 0.502 nan 8.290 nan 0.000 0.411 148 R N 0.787 121.258 120.500 -0.047 0.000 2.096 148 R HA -0.131 4.209 4.340 0.000 0.000 0.235 148 R C 2.051 178.329 176.300 -0.037 0.000 1.127 148 R CA 1.658 57.726 56.100 -0.053 0.000 0.968 148 R CB -0.222 30.047 30.300 -0.051 0.000 0.861 148 R HN 0.346 nan 8.270 nan 0.000 0.440 149 A N 0.843 123.650 122.820 -0.022 0.000 1.969 149 A HA -0.116 4.204 4.320 0.000 0.000 0.218 149 A C 1.975 179.566 177.584 0.012 0.000 1.169 149 A CA 1.340 53.373 52.037 -0.007 0.000 0.635 149 A CB -0.206 18.791 19.000 -0.005 0.000 0.810 149 A HN 0.314 nan 8.150 nan 0.000 0.445 150 K N -0.524 119.887 120.400 0.019 0.000 2.057 150 K HA -0.038 4.282 4.320 0.000 0.000 0.206 150 K C 1.820 178.506 176.600 0.144 0.000 1.050 150 K CA 1.276 57.611 56.287 0.081 0.000 0.935 150 K CB -0.283 32.252 32.500 0.058 0.000 0.715 150 K HN 0.256 nan 8.250 nan 0.000 0.439 151 V N 1.189 121.103 119.914 0.001 0.000 2.287 151 V HA -0.305 3.815 4.120 0.000 0.000 0.248 151 V C 2.265 178.346 176.094 -0.021 0.000 1.053 151 V CA 2.130 64.350 62.300 -0.134 0.000 1.027 151 V CB -0.719 30.929 31.823 -0.293 0.000 0.646 151 V HN 0.405 nan 8.190 nan 0.000 0.447 152 A N -0.149 122.673 122.820 0.002 0.000 1.908 152 A HA -0.247 4.073 4.320 0.000 0.000 0.218 152 A C 2.374 179.997 177.584 0.065 0.000 1.181 152 A CA 1.935 53.993 52.037 0.035 0.000 0.627 152 A CB -0.516 18.494 19.000 0.016 0.000 0.818 152 A HN 0.519 nan 8.150 nan 0.000 0.445 153 R N -1.511 119.020 120.500 0.051 0.000 2.081 153 R HA -0.148 4.192 4.340 0.000 0.000 0.235 153 R C 2.097 178.384 176.300 -0.022 0.000 1.131 153 R CA 1.778 57.876 56.100 -0.004 0.000 0.960 153 R CB -0.580 29.683 30.300 -0.062 0.000 0.856 153 R HN 0.724 nan 8.270 nan 0.000 0.436 154 H N -0.160 118.902 119.070 -0.014 0.000 2.389 154 H HA -0.037 4.519 4.556 0.000 0.000 0.299 154 H C 2.175 177.639 175.328 0.227 0.000 1.081 154 H CA 1.537 57.551 56.048 -0.057 0.000 1.345 154 H CB -0.042 29.539 29.762 -0.300 0.000 1.393 154 H HN 0.099 nan 8.280 nan 0.000 0.520 155 R N 0.594 121.302 120.500 0.347 0.000 2.091 155 R HA -0.131 4.209 4.340 0.000 0.000 0.238 155 R C 2.242 178.662 176.300 0.201 0.000 1.136 155 R CA 1.285 57.561 56.100 0.293 0.000 0.959 155 R CB -0.277 30.152 30.300 0.214 0.000 0.856 155 R HN 0.353 nan 8.270 nan 0.000 0.437 156 A N 0.328 123.234 122.820 0.143 0.000 2.067 156 A HA -0.141 4.179 4.320 0.000 0.000 0.219 156 A C 1.819 179.466 177.584 0.103 0.000 1.158 156 A CA 1.121 53.216 52.037 0.097 0.000 0.661 156 A CB -0.192 18.843 19.000 0.058 0.000 0.801 156 A HN 0.508 nan 8.150 nan 0.000 0.452 157 Q N -1.942 117.954 119.800 0.160 0.000 2.432 157 Q HA 0.245 4.585 4.340 0.000 0.000 0.205 157 Q C 1.118 177.212 176.000 0.157 0.000 0.945 157 Q CA 0.472 56.382 55.803 0.178 0.000 0.924 157 Q CB 0.210 29.114 28.738 0.276 0.000 1.016 157 Q HN 0.848 nan 8.270 nan 0.000 0.503 158 G N 0.076 108.979 108.800 0.173 0.000 2.168 158 G HA2 -0.225 3.735 3.960 0.000 0.000 0.197 158 G HA3 -0.225 3.735 3.960 0.000 0.000 0.197 158 G C -0.189 174.722 174.900 0.018 0.000 0.997 158 G CA -0.672 44.465 45.100 0.062 0.000 0.658 158 G HN 0.222 nan 8.290 nan 0.000 0.513 159 F N 0.877 120.842 119.950 0.024 0.000 2.471 159 F HA 0.468 4.995 4.527 -0.000 0.000 0.353 159 F C 1.713 177.457 175.800 -0.094 0.000 1.113 159 F CA 0.543 58.517 58.000 -0.042 0.000 1.262 159 F CB 0.976 39.956 39.000 -0.033 0.000 1.146 159 F HN -0.081 nan 8.300 nan 0.000 0.578 160 K N 1.468 121.862 120.400 -0.010 0.000 2.399 160 K HA 0.216 4.536 4.320 0.000 0.000 0.196 160 K C 0.765 177.279 176.600 -0.143 0.000 1.117 160 K CA 0.106 56.372 56.287 -0.035 0.000 0.965 160 K CB 0.837 33.326 32.500 -0.018 0.000 0.983 160 K HN 0.753 nan 8.250 nan 0.000 0.531 161 G N 0.344 109.014 108.800 -0.216 0.000 2.441 161 G HA2 0.429 4.389 3.960 0.000 0.000 0.334 161 G HA3 0.429 4.389 3.960 0.000 0.000 0.334 161 G C -1.136 173.405 174.900 -0.598 0.000 1.161 161 G CA -0.352 44.631 45.100 -0.196 0.000 0.935 161 G HN 0.136 nan 8.290 nan 0.000 0.488 162 H N -0.092 118.836 119.070 -0.235 0.000 2.877 162 H HA 0.343 4.899 4.556 -0.000 0.000 0.347 162 H C -1.027 174.226 175.328 -0.126 0.000 1.042 162 H CA -0.531 55.392 56.048 -0.208 0.000 1.276 162 H CB 2.100 31.712 29.762 -0.251 0.000 1.681 162 H HN 0.473 nan 8.280 nan 0.000 0.521 163 S N 4.148 119.857 115.700 0.016 0.000 2.420 163 S HA 0.396 4.866 4.470 0.000 0.000 0.313 163 S C 0.185 174.784 174.600 -0.002 0.000 1.079 163 S CA -0.842 57.358 58.200 0.001 0.000 1.104 163 S CB -0.736 62.468 63.200 0.007 0.000 0.969 163 S HN 0.537 nan 8.310 nan 0.000 0.471 164 I N 2.833 123.404 120.570 0.003 0.000 2.339 164 I HA 0.611 4.781 4.170 0.000 0.000 0.290 164 I C -0.375 175.724 176.117 -0.029 0.000 0.994 164 I CA -0.923 60.370 61.300 -0.013 0.000 1.191 164 I CB 1.083 39.088 38.000 0.008 0.000 1.343 164 I HN 0.181 nan 8.210 nan 0.000 0.458 165 K N 8.590 128.960 120.400 -0.049 0.000 2.316 165 K HA 0.496 4.816 4.320 0.000 0.000 0.289 165 K C -0.280 176.302 176.600 -0.030 0.000 1.070 165 K CA -0.184 56.081 56.287 -0.037 0.000 0.928 165 K CB 1.191 33.657 32.500 -0.057 0.000 1.039 165 K HN 0.848 nan 8.250 nan 0.000 0.480 166 I N -2.608 117.953 120.570 -0.014 0.000 3.133 166 I HA 0.839 5.009 4.170 0.000 0.000 0.311 166 I C 0.271 176.384 176.117 -0.007 0.000 1.072 166 I CA -1.072 60.225 61.300 -0.005 0.000 1.015 166 I CB 2.265 40.267 38.000 0.003 0.000 1.233 166 I HN 0.534 nan 8.210 nan 0.000 0.473 167 G N 1.983 110.781 108.800 -0.003 0.000 2.327 167 G HA2 0.388 4.348 3.960 0.000 0.000 0.234 167 G HA3 0.388 4.348 3.960 0.000 0.000 0.234 167 G C -0.626 174.264 174.900 -0.017 0.000 1.884 167 G CA -0.291 44.773 45.100 -0.060 0.000 1.132 167 G HN 1.065 nan 8.290 nan 0.000 0.633 168 A N 1.064 123.923 122.820 0.064 0.000 2.310 168 A HA 0.899 5.219 4.320 0.000 0.000 0.299 168 A C 1.038 178.697 177.584 0.125 0.000 1.147 168 A CA 0.428 52.522 52.037 0.096 0.000 0.818 168 A CB 0.760 19.824 19.000 0.107 0.000 1.096 168 A HN 2.154 nan 8.150 nan 0.000 0.495 169 S N 1.597 117.341 115.700 0.072 0.000 2.593 169 S HA 0.133 4.603 4.470 0.000 0.000 0.269 169 S C 0.696 175.344 174.600 0.081 0.000 1.334 169 S CA -0.116 58.126 58.200 0.070 0.000 1.015 169 S CB 0.604 63.828 63.200 0.040 0.000 0.912 169 S HN 0.659 nan 8.310 nan 0.000 0.541 170 E N 1.540 121.784 120.200 0.073 0.000 2.097 170 E HA -0.178 4.172 4.350 0.000 0.000 0.196 170 E C 2.381 178.997 176.600 0.027 0.000 1.000 170 E CA 1.697 58.125 56.400 0.046 0.000 0.804 170 E CB -1.066 28.656 29.700 0.037 0.000 0.740 170 E HN 0.839 nan 8.360 nan 0.000 0.454 171 A N 1.287 124.122 122.820 0.025 0.000 1.940 171 A HA -0.213 4.107 4.320 0.000 0.000 0.219 171 A C 1.938 179.531 177.584 0.015 0.000 1.176 171 A CA 1.626 53.672 52.037 0.016 0.000 0.631 171 A CB -0.447 18.562 19.000 0.015 0.000 0.814 171 A HN 0.238 nan 8.150 nan 0.000 0.446 172 E N -1.978 118.235 120.200 0.021 0.000 2.427 172 E HA 0.223 4.573 4.350 0.000 0.000 0.196 172 E C 1.178 177.786 176.600 0.014 0.000 1.028 172 E CA 0.394 56.804 56.400 0.018 0.000 0.864 172 E CB -0.018 29.696 29.700 0.023 0.000 0.813 172 E HN 0.747 nan 8.360 nan 0.000 0.514 173 G N -0.151 108.657 108.800 0.013 0.000 2.273 173 G HA2 -0.117 3.843 3.960 0.000 0.000 0.162 173 G HA3 -0.117 3.843 3.960 0.000 0.000 0.162 173 G C 0.732 175.627 174.900 -0.008 0.000 1.006 173 G CA -0.282 44.818 45.100 -0.000 0.000 0.704 173 G HN 0.621 nan 8.290 nan 0.000 0.487 174 G N 0.799 109.613 108.800 0.023 0.000 2.582 174 G HA2 -0.161 3.799 3.960 0.000 0.000 0.288 174 G HA3 -0.161 3.799 3.960 0.000 0.000 0.288 174 G C -0.613 174.229 174.900 -0.096 0.000 1.247 174 G CA 1.083 46.191 45.100 0.012 0.000 0.972 174 G HN 0.660 nan 8.290 nan 0.000 0.557 175 P HA 0.010 nan 4.420 nan 0.000 0.218 175 P C 2.196 179.400 177.300 -0.160 0.000 1.148 175 P CA 3.065 65.888 63.100 -0.462 0.000 0.822 175 P CB -0.305 31.089 31.700 -0.510 0.000 0.784 176 A N -0.702 122.047 122.820 -0.119 0.000 1.933 176 A HA -0.174 4.146 4.320 0.000 0.000 0.218 176 A C 2.107 179.665 177.584 -0.043 0.000 1.175 176 A CA 1.399 53.394 52.037 -0.070 0.000 0.628 176 A CB -1.616 17.350 19.000 -0.058 0.000 0.814 176 A HN 0.161 nan 8.150 nan 0.000 0.444 177 L N 0.119 121.324 121.223 -0.028 0.000 2.046 177 L HA -0.146 4.194 4.340 0.000 0.000 0.208 177 L C 1.646 178.514 176.870 -0.003 0.000 1.077 177 L CA 2.451 57.285 54.840 -0.011 0.000 0.747 177 L CB -0.690 41.372 42.059 0.005 0.000 0.896 177 L HN 0.333 nan 8.230 nan 0.000 0.432 178 D N -0.037 120.375 120.400 0.019 0.000 2.117 178 D HA -0.162 4.478 4.640 0.000 0.000 0.197 178 D C 2.184 178.482 176.300 -0.003 0.000 0.987 178 D CA 1.574 55.593 54.000 0.033 0.000 0.829 178 D CB -0.192 40.679 40.800 0.117 0.000 0.961 178 D HN 0.497 nan 8.370 nan 0.000 0.460 179 A N 1.097 123.905 122.820 -0.020 0.000 1.940 179 A HA -0.220 4.100 4.320 0.000 0.000 0.219 179 A C 2.087 179.644 177.584 -0.045 0.000 1.176 179 A CA 1.535 53.549 52.037 -0.037 0.000 0.631 179 A CB -0.528 18.444 19.000 -0.046 0.000 0.814 179 A HN 0.215 nan 8.150 nan 0.000 0.446 180 E N -0.604 119.572 120.200 -0.040 0.000 2.077 180 E HA -0.185 4.165 4.350 0.000 0.000 0.193 180 E C 2.342 178.914 176.600 -0.047 0.000 0.989 180 E CA 1.070 57.444 56.400 -0.042 0.000 0.800 180 E CB -0.153 29.526 29.700 -0.035 0.000 0.746 180 E HN 0.553 nan 8.360 nan 0.000 0.452 181 R N 0.428 120.904 120.500 -0.040 0.000 2.083 181 R HA -0.138 4.202 4.340 0.000 0.000 0.237 181 R C 2.413 178.674 176.300 -0.064 0.000 1.137 181 R CA 1.270 57.343 56.100 -0.045 0.000 0.951 181 R CB -0.339 29.942 30.300 -0.032 0.000 0.851 181 R HN 0.201 nan 8.270 nan 0.000 0.434 182 I N 0.419 120.949 120.570 -0.066 0.000 2.142 182 I HA -0.294 3.876 4.170 0.000 0.000 0.240 182 I C 2.678 178.716 176.117 -0.131 0.000 1.078 182 I CA 1.868 63.111 61.300 -0.095 0.000 1.343 182 I CB -0.763 37.187 38.000 -0.084 0.000 1.046 182 I HN 0.376 nan 8.210 nan 0.000 0.405 183 T N -0.473 114.016 114.554 -0.107 0.000 2.746 183 T HA -0.147 4.203 4.350 0.000 0.000 0.267 183 T C 1.999 176.628 174.700 -0.119 0.000 1.039 183 T CA 1.108 63.140 62.100 -0.114 0.000 1.142 183 T CB -0.593 68.225 68.868 -0.083 0.000 0.866 183 T HN 0.353 nan 8.240 nan 0.000 0.444 184 A N 0.599 123.361 122.820 -0.096 0.000 1.902 184 A HA -0.019 4.301 4.320 0.000 0.000 0.217 184 A C 2.752 180.271 177.584 -0.110 0.000 1.181 184 A CA 1.463 53.448 52.037 -0.087 0.000 0.623 184 A CB -1.406 17.555 19.000 -0.065 0.000 0.818 184 A HN 0.703 nan 8.150 nan 0.000 0.443 185 C N -0.563 118.660 119.300 -0.128 0.000 2.432 185 C HA 0.073 4.533 4.460 0.000 0.000 0.282 185 C C 2.279 177.108 174.990 -0.267 0.000 1.388 185 C CA 0.614 59.545 59.018 -0.146 0.000 1.777 185 C CB -1.162 26.517 27.740 -0.101 0.000 1.882 185 C HN 0.568 nan 8.230 nan 0.000 0.520 186 L N 0.300 121.308 121.223 -0.357 0.000 2.529 186 L HA 0.099 4.439 4.340 0.000 0.000 0.223 186 L C 2.683 179.392 176.870 -0.268 0.000 1.113 186 L CA 0.732 55.260 54.840 -0.520 0.000 0.861 186 L CB -0.906 40.843 42.059 -0.517 0.000 1.012 186 L HN 0.250 nan 8.230 nan 0.000 0.461 187 A N 0.331 123.049 122.820 -0.170 0.000 1.940 187 A HA -0.195 4.125 4.320 0.000 0.000 0.219 187 A C 1.420 178.964 177.584 -0.066 0.000 1.176 187 A CA 1.670 53.646 52.037 -0.102 0.000 0.631 187 A CB -0.247 18.706 19.000 -0.078 0.000 0.814 187 A HN 0.377 nan 8.150 nan 0.000 0.446 188 D N -1.043 119.325 120.400 -0.053 0.000 2.427 188 D HA 0.097 4.737 4.640 0.000 0.000 0.224 188 D C 0.482 176.798 176.300 0.028 0.000 1.157 188 D CA -0.211 53.783 54.000 -0.010 0.000 0.828 188 D CB -0.167 40.631 40.800 -0.003 0.000 0.974 188 D HN 0.409 nan 8.370 nan 0.000 0.498 189 R N 1.654 122.166 120.500 0.020 0.000 2.538 189 R HA -0.043 4.297 4.340 0.000 0.000 0.282 189 R C 0.006 176.371 176.300 0.108 0.000 1.009 189 R CA 0.355 56.517 56.100 0.105 0.000 1.063 189 R CB 0.401 30.729 30.300 0.046 0.000 0.945 189 R HN -0.104 nan 8.270 nan 0.000 0.414 190 Q N 4.139 124.029 119.800 0.150 0.000 2.241 190 Q HA 0.428 4.768 4.340 0.000 0.000 0.262 190 Q C -2.237 173.839 176.000 0.126 0.000 1.014 190 Q CA -2.396 53.476 55.803 0.116 0.000 0.885 190 Q CB 1.179 29.981 28.738 0.107 0.000 1.311 190 Q HN 0.558 nan 8.270 nan 0.000 0.461 191 P HA 0.082 nan 4.420 nan 0.000 0.267 191 P C 0.257 177.615 177.300 0.096 0.000 1.200 191 P CA 0.588 63.742 63.100 0.089 0.000 0.772 191 P CB 0.289 32.027 31.700 0.064 0.000 0.855 192 G N 0.506 109.366 108.800 0.100 0.000 2.221 192 G HA2 -0.242 3.718 3.960 0.000 0.000 0.265 192 G HA3 -0.242 3.718 3.960 0.000 0.000 0.265 192 G C -0.119 174.850 174.900 0.115 0.000 1.041 192 G CA -0.086 45.070 45.100 0.094 0.000 0.807 192 G HN 0.572 nan 8.290 nan 0.000 0.502 193 E N -2.112 118.188 120.200 0.167 0.000 2.243 193 E HA 0.717 5.067 4.350 0.000 0.000 0.260 193 E C -0.709 176.043 176.600 0.253 0.000 0.985 193 E CA -1.040 55.462 56.400 0.170 0.000 0.858 193 E CB 1.514 31.341 29.700 0.212 0.000 1.210 193 E HN 0.279 nan 8.360 nan 0.000 0.411 194 W N 1.404 122.617 121.300 -0.145 0.000 3.259 194 W HA 0.395 5.054 4.660 -0.000 0.000 0.331 194 W C -2.047 174.316 176.519 -0.258 0.000 1.144 194 W CA -0.362 56.940 57.345 -0.072 0.000 1.227 194 W CB 1.005 30.428 29.460 -0.061 0.000 1.371 194 W HN 0.406 nan 8.180 nan 0.000 0.491 195 Y N 5.631 125.579 120.300 -0.587 0.000 2.425 195 Y HA 0.643 5.193 4.550 -0.000 0.000 0.344 195 Y C -0.388 175.018 175.900 -0.823 0.000 0.969 195 Y CA -1.039 56.764 58.100 -0.494 0.000 1.052 195 Y CB 1.858 40.174 38.460 -0.239 0.000 1.215 195 Y HN 0.159 nan 8.280 nan 0.000 0.451 196 L N 3.085 124.041 121.223 -0.444 0.000 2.313 196 L HA 0.735 5.075 4.340 0.000 0.000 0.283 196 L C -0.330 176.460 176.870 -0.135 0.000 1.013 196 L CA -0.982 53.644 54.840 -0.357 0.000 0.816 196 L CB 1.571 43.476 42.059 -0.256 0.000 1.236 196 L HN 0.800 nan 8.230 nan 0.000 0.419 197 A N 2.322 125.075 122.820 -0.111 0.000 2.391 197 A HA 0.302 4.622 4.320 0.000 0.000 0.316 197 A C -0.643 176.915 177.584 -0.045 0.000 1.381 197 A CA -0.385 51.616 52.037 -0.060 0.000 0.998 197 A CB 0.012 18.979 19.000 -0.056 0.000 1.147 197 A HN 0.612 nan 8.150 nan 0.000 0.545 198 D N 3.027 123.410 120.400 -0.029 0.000 2.359 198 D HA 0.503 5.143 4.640 0.000 0.000 0.230 198 D C 0.778 177.075 176.300 -0.005 0.000 1.118 198 D CA 0.225 54.217 54.000 -0.013 0.000 0.844 198 D CB 1.479 42.277 40.800 -0.004 0.000 1.059 198 D HN 0.393 nan 8.370 nan 0.000 0.493 199 A N 3.824 126.639 122.820 -0.009 0.000 2.275 199 A HA 0.073 4.393 4.320 0.000 0.000 0.212 199 A C 0.757 178.344 177.584 0.005 0.000 1.201 199 A CA -0.144 51.884 52.037 -0.015 0.000 0.843 199 A CB -0.667 18.308 19.000 -0.042 0.000 0.873 199 A HN 0.780 nan 8.150 nan 0.000 0.492 200 N N 0.785 119.503 118.700 0.029 0.000 2.699 200 N HA -0.233 4.507 4.740 0.000 0.000 0.256 200 N C 0.020 175.549 175.510 0.031 0.000 0.993 200 N CA 0.902 53.991 53.050 0.066 0.000 0.759 200 N CB -1.860 36.707 38.487 0.133 0.000 0.906 200 N HN 0.717 nan 8.380 nan 0.000 0.541 201 N N -3.089 115.608 118.700 -0.005 0.000 2.741 201 N HA -0.206 4.534 4.740 0.000 0.000 0.251 201 N C 0.827 176.323 175.510 -0.023 0.000 1.112 201 N CA 0.578 53.614 53.050 -0.022 0.000 0.750 201 N CB -0.929 37.540 38.487 -0.030 0.000 1.119 201 N HN 0.677 nan 8.380 nan 0.000 0.561 202 G N -0.414 108.365 108.800 -0.035 0.000 3.159 202 G HA2 0.341 4.301 3.960 0.000 0.000 0.232 202 G HA3 0.341 4.301 3.960 0.000 0.000 0.232 202 G C 0.351 175.177 174.900 -0.123 0.000 1.116 202 G CA -0.113 44.955 45.100 -0.054 0.000 0.767 202 G HN 0.144 nan 8.290 nan 0.000 0.547 203 L N 2.011 123.150 121.223 -0.141 0.000 2.322 203 L HA 0.418 4.759 4.340 0.000 0.000 0.279 203 L C 0.807 177.622 176.870 -0.092 0.000 1.036 203 L CA -0.967 53.744 54.840 -0.214 0.000 0.807 203 L CB 1.585 43.515 42.059 -0.216 0.000 1.226 203 L HN 0.049 nan 8.230 nan 0.000 0.433 204 T N -1.330 113.191 114.554 -0.054 0.000 2.856 204 T HA 0.150 4.500 4.350 0.000 0.000 0.306 204 T C 1.317 176.037 174.700 0.033 0.000 1.062 204 T CA -0.834 61.272 62.100 0.009 0.000 1.083 204 T CB 1.402 70.294 68.868 0.039 0.000 0.984 204 T HN 0.283 nan 8.240 nan 0.000 0.542 205 V N 1.156 121.085 119.914 0.025 0.000 2.343 205 V HA -0.141 3.979 4.120 0.000 0.000 0.247 205 V C 2.891 179.011 176.094 0.043 0.000 1.051 205 V CA 2.114 64.429 62.300 0.024 0.000 1.036 205 V CB -1.012 30.818 31.823 0.011 0.000 0.654 205 V HN 1.041 nan 8.190 nan 0.000 0.451 206 E N 0.260 120.489 120.200 0.047 0.000 2.070 206 E HA -0.328 4.022 4.350 0.000 0.000 0.197 206 E C 2.187 178.830 176.600 0.071 0.000 1.004 206 E CA 2.331 58.759 56.400 0.046 0.000 0.805 206 E CB -0.256 29.467 29.700 0.039 0.000 0.744 206 E HN 0.848 nan 8.360 nan 0.000 0.451 207 H N -0.373 118.692 119.070 -0.008 0.000 2.321 207 H HA -0.062 4.494 4.556 0.000 0.000 0.300 207 H C 1.983 177.303 175.328 -0.013 0.000 1.087 207 H CA 2.067 58.109 56.048 -0.009 0.000 1.319 207 H CB -0.086 29.672 29.762 -0.006 0.000 1.379 207 H HN 0.238 nan 8.280 nan 0.000 0.501 208 A N 0.925 123.886 122.820 0.234 0.000 1.883 208 A HA -0.152 4.168 4.320 0.000 0.000 0.217 208 A C 2.509 180.127 177.584 0.056 0.000 1.186 208 A CA 1.674 53.795 52.037 0.140 0.000 0.624 208 A CB -0.944 18.095 19.000 0.064 0.000 0.822 208 A HN 0.490 nan 8.150 nan 0.000 0.444 209 L N -1.227 120.015 121.223 0.032 0.000 2.017 209 L HA -0.218 4.122 4.340 0.000 0.000 0.208 209 L C 2.896 179.757 176.870 -0.015 0.000 1.073 209 L CA 1.695 56.538 54.840 0.005 0.000 0.745 209 L CB -0.511 41.550 42.059 0.003 0.000 0.894 209 L HN 0.354 nan 8.230 nan 0.000 0.432 210 R N -0.512 119.970 120.500 -0.031 0.000 2.083 210 R HA -0.219 4.121 4.340 0.000 0.000 0.237 210 R C 2.328 178.579 176.300 -0.080 0.000 1.137 210 R CA 1.816 57.877 56.100 -0.066 0.000 0.951 210 R CB -0.406 29.830 30.300 -0.106 0.000 0.851 210 R HN 0.345 nan 8.270 nan 0.000 0.434 211 M N 0.393 119.941 119.600 -0.086 0.000 2.086 211 M HA -0.185 4.295 4.480 0.000 0.000 0.261 211 M C 1.597 177.877 176.300 -0.035 0.000 1.067 211 M CA 1.569 56.830 55.300 -0.065 0.000 1.116 211 M CB 0.008 32.607 32.600 -0.001 0.000 1.348 211 M HN 0.102 nan 8.290 nan 0.000 0.407 212 L N -0.009 121.203 121.223 -0.019 0.000 2.042 212 L HA -0.189 4.151 4.340 0.000 0.000 0.210 212 L C 2.759 179.613 176.870 -0.026 0.000 1.076 212 L CA 2.032 56.860 54.840 -0.020 0.000 0.749 212 L CB -1.629 40.422 42.059 -0.013 0.000 0.893 212 L HN 0.413 nan 8.230 nan 0.000 0.432 213 S N -1.162 114.521 115.700 -0.029 0.000 2.402 213 S HA -0.100 4.370 4.470 0.000 0.000 0.229 213 S C 2.009 176.589 174.600 -0.034 0.000 1.021 213 S CA 0.858 59.040 58.200 -0.030 0.000 0.974 213 S CB -0.063 63.119 63.200 -0.030 0.000 0.800 213 S HN 0.396 nan 8.310 nan 0.000 0.484 214 L N 0.928 122.126 121.223 -0.042 0.000 2.240 214 L HA 0.199 4.539 4.340 0.000 0.000 0.211 214 L C 0.538 177.383 176.870 -0.042 0.000 1.106 214 L CA 0.116 54.929 54.840 -0.045 0.000 0.793 214 L CB -0.292 41.733 42.059 -0.057 0.000 0.927 214 L HN 0.240 nan 8.230 nan 0.000 0.446 215 L N 1.837 123.035 121.223 -0.040 0.000 2.490 215 L HA 0.082 4.422 4.340 0.000 0.000 0.274 215 L C -1.674 175.172 176.870 -0.040 0.000 1.201 215 L CA -1.576 53.238 54.840 -0.043 0.000 0.869 215 L CB -0.179 41.855 42.059 -0.043 0.000 1.123 215 L HN -0.075 nan 8.230 nan 0.000 0.484 216 P HA 0.137 nan 4.420 nan 0.000 0.269 216 P C -2.482 174.796 177.300 -0.036 0.000 1.209 216 P CA -1.055 62.022 63.100 -0.038 0.000 0.776 216 P CB -0.314 31.361 31.700 -0.043 0.000 0.876 217 P HA 0.108 nan 4.420 nan 0.000 0.272 217 P C 0.658 177.942 177.300 -0.026 0.000 1.240 217 P CA 0.355 63.440 63.100 -0.025 0.000 0.791 217 P CB 0.141 31.830 31.700 -0.019 0.000 0.978 218 G N -0.004 108.783 108.800 -0.022 0.000 2.147 218 G HA2 -0.197 3.763 3.960 0.000 0.000 0.244 218 G HA3 -0.197 3.763 3.960 0.000 0.000 0.244 218 G C -0.203 174.681 174.900 -0.027 0.000 1.005 218 G CA -0.202 44.886 45.100 -0.019 0.000 0.713 218 G HN 0.451 nan 8.290 nan 0.000 0.515 219 L N 0.347 121.548 121.223 -0.036 0.000 2.334 219 L HA 0.501 4.841 4.340 0.000 0.000 0.277 219 L C 0.017 176.863 176.870 -0.040 0.000 1.075 219 L CA -0.806 54.002 54.840 -0.053 0.000 0.804 219 L CB 1.339 43.354 42.059 -0.073 0.000 1.174 219 L HN 0.135 nan 8.230 nan 0.000 0.438 220 D N 3.747 124.123 120.400 -0.041 0.000 2.485 220 D HA 0.413 5.053 4.640 0.000 0.000 0.221 220 D C -1.113 175.155 176.300 -0.053 0.000 1.112 220 D CA -0.155 53.836 54.000 -0.015 0.000 0.911 220 D CB 0.650 41.471 40.800 0.034 0.000 1.019 220 D HN 0.241 nan 8.370 nan 0.000 0.516 221 I N 3.103 123.628 120.570 -0.075 0.000 2.686 221 I HA 0.396 4.566 4.170 0.000 0.000 0.295 221 I C -1.492 174.548 176.117 -0.129 0.000 1.114 221 I CA -0.771 60.454 61.300 -0.125 0.000 1.038 221 I CB 2.238 40.169 38.000 -0.114 0.000 1.238 221 I HN 0.041 nan 8.210 nan 0.000 0.420 222 V N 7.255 127.038 119.914 -0.218 0.000 2.435 222 V HA 0.431 4.551 4.120 0.000 0.000 0.290 222 V C -0.364 175.656 176.094 -0.122 0.000 1.030 222 V CA -0.748 61.463 62.300 -0.147 0.000 0.881 222 V CB 1.418 33.146 31.823 -0.158 0.000 0.983 222 V HN 0.602 nan 8.190 nan 0.000 0.445 223 L N 4.654 125.839 121.223 -0.063 0.000 2.305 223 L HA 0.512 4.852 4.340 0.000 0.000 0.281 223 L C -0.011 176.837 176.870 -0.036 0.000 1.085 223 L CA 0.503 55.313 54.840 -0.050 0.000 0.813 223 L CB 0.987 43.025 42.059 -0.036 0.000 1.157 223 L HN 0.841 nan 8.230 nan 0.000 0.436 224 E N 4.883 125.063 120.200 -0.033 0.000 2.210 224 E HA 0.578 4.928 4.350 0.000 0.000 0.266 224 E C -0.167 176.422 176.600 -0.018 0.000 0.883 224 E CA -0.334 56.056 56.400 -0.016 0.000 0.761 224 E CB 1.434 31.133 29.700 -0.002 0.000 1.156 224 E HN 0.996 nan 8.360 nan 0.000 0.412 225 A N 5.046 127.852 122.820 -0.024 0.000 2.466 225 A HA -0.120 4.200 4.320 0.000 0.000 0.295 225 A C -1.803 175.759 177.584 -0.036 0.000 1.465 225 A CA 0.553 52.573 52.037 -0.029 0.000 0.744 225 A CB -1.342 17.656 19.000 -0.003 0.000 1.098 225 A HN 0.709 nan 8.150 nan 0.000 0.402 226 P HA 0.014 nan 4.420 nan 0.000 0.217 226 P C 0.597 177.866 177.300 -0.051 0.000 1.151 226 P CA 1.357 64.430 63.100 -0.045 0.000 0.828 226 P CB -0.013 31.661 31.700 -0.043 0.000 0.788 227 C N -1.532 117.736 119.300 -0.054 0.000 2.971 227 C HA 0.691 5.151 4.460 0.000 0.000 0.310 227 C C 1.897 176.866 174.990 -0.034 0.000 1.285 227 C CA -0.120 58.871 59.018 -0.045 0.000 1.593 227 C CB 1.260 28.973 27.740 -0.045 0.000 2.076 227 C HN 0.139 nan 8.230 nan 0.000 0.472 228 A N 0.819 123.629 122.820 -0.018 0.000 2.067 228 A HA 0.269 4.589 4.320 0.000 0.000 0.217 228 A C 0.930 178.526 177.584 0.020 0.000 1.156 228 A CA 1.315 53.350 52.037 -0.003 0.000 0.683 228 A CB -0.240 18.761 19.000 0.002 0.000 0.808 228 A HN 1.157 nan 8.150 nan 0.000 0.455 229 S N -3.739 111.979 115.700 0.030 0.000 2.627 229 S HA 0.384 4.854 4.470 0.000 0.000 0.283 229 S C 0.459 175.122 174.600 0.105 0.000 1.127 229 S CA -0.537 57.714 58.200 0.085 0.000 0.863 229 S CB 0.475 63.726 63.200 0.084 0.000 1.121 229 S HN 0.360 nan 8.310 nan 0.000 0.479 230 W N 1.328 122.623 121.300 -0.007 0.000 2.335 230 W HA -0.159 4.501 4.660 0.000 0.000 0.311 230 W C 2.237 178.756 176.519 -0.000 0.000 1.213 230 W CA 2.411 59.754 57.345 -0.004 0.000 1.274 230 W CB -0.820 28.639 29.460 -0.002 0.000 1.148 230 W HN 0.935 nan 8.180 nan 0.000 0.498 231 A N 0.253 123.209 122.820 0.227 0.000 1.930 231 A HA -0.212 4.108 4.320 0.000 0.000 0.217 231 A C 1.797 179.406 177.584 0.041 0.000 1.175 231 A CA 1.808 53.923 52.037 0.131 0.000 0.627 231 A CB -0.808 18.261 19.000 0.115 0.000 0.815 231 A HN 0.440 nan 8.150 nan 0.000 0.443 232 E N -0.747 119.467 120.200 0.023 0.000 2.072 232 E HA -0.114 4.236 4.350 0.000 0.000 0.191 232 E C 2.039 178.611 176.600 -0.047 0.000 0.985 232 E CA 1.574 57.970 56.400 -0.006 0.000 0.801 232 E CB -0.296 29.402 29.700 -0.003 0.000 0.750 232 E HN 0.586 nan 8.360 nan 0.000 0.452 233 T N 1.200 115.695 114.554 -0.097 0.000 2.746 233 T HA -0.143 4.207 4.350 0.000 0.000 0.267 233 T C 1.730 176.329 174.700 -0.169 0.000 1.039 233 T CA 0.974 62.975 62.100 -0.166 0.000 1.142 233 T CB -0.063 68.635 68.868 -0.282 0.000 0.866 233 T HN 0.058 nan 8.240 nan 0.000 0.444 234 K N 0.743 121.042 120.400 -0.168 0.000 2.057 234 K HA -0.062 4.258 4.320 0.000 0.000 0.207 234 K C 2.784 179.354 176.600 -0.049 0.000 1.049 234 K CA 1.190 57.414 56.287 -0.105 0.000 0.931 234 K CB -0.292 32.187 32.500 -0.036 0.000 0.714 234 K HN 0.228 nan 8.250 nan 0.000 0.440 235 S N 1.144 116.826 115.700 -0.031 0.000 2.368 235 S HA -0.140 4.330 4.470 0.000 0.000 0.225 235 S C 1.919 176.506 174.600 -0.021 0.000 1.030 235 S CA 0.968 59.160 58.200 -0.014 0.000 0.999 235 S CB -0.160 63.038 63.200 -0.003 0.000 0.844 235 S HN 0.243 nan 8.310 nan 0.000 0.459 236 L N 2.097 123.300 121.223 -0.033 0.000 2.056 236 L HA 0.113 4.453 4.340 0.000 0.000 0.207 236 L C 2.368 179.217 176.870 -0.035 0.000 1.078 236 L CA 1.944 56.766 54.840 -0.030 0.000 0.749 236 L CB -0.945 41.093 42.059 -0.036 0.000 0.901 236 L HN 0.238 nan 8.230 nan 0.000 0.433 237 R N 0.586 121.054 120.500 -0.053 0.000 2.133 237 R HA -0.154 4.186 4.340 0.000 0.000 0.247 237 R C 2.056 178.338 176.300 -0.030 0.000 1.151 237 R CA 1.829 57.898 56.100 -0.051 0.000 0.971 237 R CB -1.094 29.160 30.300 -0.075 0.000 0.866 237 R HN 0.499 nan 8.270 nan 0.000 0.447 238 A N -0.364 122.442 122.820 -0.023 0.000 2.121 238 A HA -0.021 4.299 4.320 0.000 0.000 0.218 238 A C 1.419 178.998 177.584 -0.009 0.000 1.154 238 A CA 1.370 53.400 52.037 -0.011 0.000 0.679 238 A CB -0.129 18.868 19.000 -0.006 0.000 0.795 238 A HN 0.346 nan 8.150 nan 0.000 0.458 239 R N -2.077 118.416 120.500 -0.012 0.000 2.637 239 R HA 0.252 4.592 4.340 0.000 0.000 0.446 239 R C -1.127 175.167 176.300 -0.011 0.000 1.024 239 R CA -0.103 55.992 56.100 -0.009 0.000 1.080 239 R CB 0.799 31.095 30.300 -0.007 0.000 1.421 239 R HN 0.340 nan 8.270 nan 0.000 0.593 240 C N -0.163 119.129 119.300 -0.014 0.000 2.397 240 C HA 0.648 5.108 4.460 0.000 0.000 0.325 240 C C 1.238 176.221 174.990 -0.012 0.000 1.201 240 C CA -0.337 58.672 59.018 -0.014 0.000 1.377 240 C CB 1.019 28.747 27.740 -0.020 0.000 2.038 240 C HN 0.617 nan 8.230 nan 0.000 0.457 241 A N 4.732 127.546 122.820 -0.010 0.000 2.195 241 A HA 0.360 4.680 4.320 0.000 0.000 0.210 241 A C 0.467 178.048 177.584 -0.005 0.000 1.165 241 A CA 0.398 52.432 52.037 -0.006 0.000 0.806 241 A CB -0.166 18.831 19.000 -0.005 0.000 0.847 241 A HN 0.723 nan 8.150 nan 0.000 0.482 242 L N 1.276 122.493 121.223 -0.009 0.000 2.436 242 L HA 0.307 4.647 4.340 0.000 0.000 0.265 242 L C -1.941 174.927 176.870 -0.003 0.000 1.168 242 L CA -1.734 53.101 54.840 -0.008 0.000 0.815 242 L CB -0.080 41.968 42.059 -0.018 0.000 1.109 242 L HN 0.096 nan 8.230 nan 0.000 0.462 243 P HA 0.154 nan 4.420 nan 0.000 0.271 243 P C -1.053 176.253 177.300 0.010 0.000 1.216 243 P CA -0.360 62.753 63.100 0.022 0.000 0.776 243 P CB 1.019 32.752 31.700 0.055 0.000 0.881 244 L N 3.689 124.916 121.223 0.006 0.000 2.362 244 L HA 0.568 4.908 4.340 0.000 0.000 0.275 244 L C -1.091 175.779 176.870 0.002 0.000 0.998 244 L CA -0.854 53.979 54.840 -0.011 0.000 0.820 244 L CB 1.531 43.567 42.059 -0.038 0.000 1.270 244 L HN 0.299 nan 8.230 nan 0.000 0.415 245 L N 5.190 126.418 121.223 0.008 0.000 2.346 245 L HA 0.652 4.992 4.340 0.000 0.000 0.276 245 L C -1.458 175.408 176.870 -0.006 0.000 1.006 245 L CA -0.456 54.399 54.840 0.025 0.000 0.817 245 L CB 1.496 43.603 42.059 0.081 0.000 1.272 245 L HN 0.610 nan 8.230 nan 0.000 0.421 246 L N 4.080 125.294 121.223 -0.015 0.000 2.331 246 L HA 0.487 4.827 4.340 0.000 0.000 0.275 246 L C -0.530 176.345 176.870 0.008 0.000 1.022 246 L CA -0.380 54.441 54.840 -0.033 0.000 0.812 246 L CB 1.808 43.817 42.059 -0.084 0.000 1.257 246 L HN 0.691 nan 8.230 nan 0.000 0.435 247 D N -0.053 120.354 120.400 0.011 0.000 3.000 247 D HA -0.001 4.639 4.640 0.000 0.000 0.190 247 D C 1.373 177.687 176.300 0.024 0.000 1.503 247 D CA 0.227 54.252 54.000 0.042 0.000 1.496 247 D CB 0.317 41.159 40.800 0.070 0.000 1.163 247 D HN 0.494 nan 8.370 nan 0.000 0.231 248 E N 0.272 120.449 120.200 -0.039 0.000 2.130 248 E HA -0.096 4.254 4.350 0.000 0.000 0.196 248 E C 1.994 178.575 176.600 -0.032 0.000 0.998 248 E CA 0.925 57.242 56.400 -0.139 0.000 0.806 248 E CB -0.133 29.426 29.700 -0.235 0.000 0.738 248 E HN 0.342 nan 8.360 nan 0.000 0.459 249 L N 0.358 121.598 121.223 0.028 0.000 2.478 249 L HA 0.009 4.349 4.340 0.000 0.000 0.223 249 L C 0.237 177.242 176.870 0.224 0.000 1.140 249 L CA 0.015 54.945 54.840 0.150 0.000 0.842 249 L CB 0.066 42.212 42.059 0.146 0.000 0.953 249 L HN 0.098 nan 8.230 nan 0.000 0.452 250 I N 0.354 121.004 120.570 0.134 0.000 2.337 250 I HA 0.144 4.314 4.170 0.000 0.000 0.285 250 I C 0.514 176.688 176.117 0.095 0.000 1.041 250 I CA 0.328 61.711 61.300 0.137 0.000 1.199 250 I CB 1.180 39.244 38.000 0.106 0.000 1.370 250 I HN 0.254 nan 8.210 nan 0.000 0.470 251 Q N 2.531 122.387 119.800 0.094 0.000 2.532 251 Q HA 0.089 4.429 4.340 0.000 0.000 0.247 251 Q C 0.797 176.854 176.000 0.094 0.000 0.872 251 Q CA 0.369 56.222 55.803 0.084 0.000 0.963 251 Q CB 0.815 29.594 28.738 0.068 0.000 1.159 251 Q HN 0.756 nan 8.270 nan 0.000 0.598 252 T N -1.732 112.875 114.554 0.088 0.000 2.936 252 T HA 0.255 4.605 4.350 0.000 0.000 0.282 252 T C 0.604 175.348 174.700 0.073 0.000 1.003 252 T CA -0.571 61.588 62.100 0.098 0.000 1.005 252 T CB 1.558 70.478 68.868 0.087 0.000 1.097 252 T HN -0.129 nan 8.240 nan 0.000 0.532 253 E N 0.556 120.797 120.200 0.068 0.000 2.077 253 E HA -0.064 4.286 4.350 0.000 0.000 0.193 253 E C 2.399 179.023 176.600 0.040 0.000 0.989 253 E CA 2.035 58.459 56.400 0.040 0.000 0.800 253 E CB -0.840 28.875 29.700 0.026 0.000 0.746 253 E HN 0.928 nan 8.360 nan 0.000 0.452 254 T N -0.792 113.784 114.554 0.037 0.000 2.881 254 T HA -0.164 4.186 4.350 0.000 0.000 0.270 254 T C 1.298 175.994 174.700 -0.008 0.000 1.068 254 T CA 1.277 63.383 62.100 0.009 0.000 1.131 254 T CB -0.245 68.618 68.868 -0.009 0.000 0.871 254 T HN -0.071 nan 8.240 nan 0.000 0.479 255 D N 1.165 121.573 120.400 0.012 0.000 2.123 255 D HA -0.035 4.605 4.640 0.000 0.000 0.196 255 D C 1.968 178.369 176.300 0.168 0.000 0.992 255 D CA 0.704 54.733 54.000 0.049 0.000 0.833 255 D CB -0.441 40.428 40.800 0.115 0.000 0.954 255 D HN 0.254 nan 8.370 nan 0.000 0.455 256 L N 0.911 122.209 121.223 0.124 0.000 2.093 256 L HA -0.108 4.232 4.340 0.000 0.000 0.208 256 L C 2.113 179.051 176.870 0.113 0.000 1.085 256 L CA 0.971 55.885 54.840 0.122 0.000 0.755 256 L CB -0.448 41.653 42.059 0.069 0.000 0.904 256 L HN 0.007 nan 8.230 nan 0.000 0.435 257 I N -0.444 120.172 120.570 0.076 0.000 2.226 257 I HA -0.264 3.906 4.170 0.000 0.000 0.245 257 I C 2.621 178.791 176.117 0.088 0.000 1.100 257 I CA 1.473 62.810 61.300 0.062 0.000 1.374 257 I CB -1.833 36.186 38.000 0.031 0.000 1.057 257 I HN 0.264 nan 8.210 nan 0.000 0.413 258 A N 0.907 123.779 122.820 0.087 0.000 1.933 258 A HA -0.084 4.236 4.320 0.000 0.000 0.218 258 A C 2.586 180.402 177.584 0.386 0.000 1.175 258 A CA 1.892 53.999 52.037 0.117 0.000 0.628 258 A CB -0.714 18.176 19.000 -0.183 0.000 0.814 258 A HN 0.418 nan 8.150 nan 0.000 0.444 259 A N -0.073 123.030 122.820 0.472 0.000 1.902 259 A HA -0.075 4.245 4.320 0.000 0.000 0.217 259 A C 2.111 179.797 177.584 0.169 0.000 1.181 259 A CA 1.532 53.774 52.037 0.342 0.000 0.623 259 A CB -0.577 18.556 19.000 0.222 0.000 0.818 259 A HN 0.494 nan 8.150 nan 0.000 0.443 260 I N -1.032 119.619 120.570 0.134 0.000 2.202 260 I HA -0.235 3.935 4.170 0.000 0.000 0.242 260 I C 2.646 178.813 176.117 0.083 0.000 1.091 260 I CA 1.721 63.071 61.300 0.084 0.000 1.368 260 I CB -0.226 37.812 38.000 0.063 0.000 1.058 260 I HN 0.322 nan 8.210 nan 0.000 0.410 261 R N 1.225 121.784 120.500 0.098 0.000 2.105 261 R HA -0.189 4.151 4.340 0.000 0.000 0.239 261 R C 1.444 177.801 176.300 0.097 0.000 1.135 261 R CA 1.801 57.952 56.100 0.084 0.000 0.967 261 R CB -0.371 29.975 30.300 0.078 0.000 0.861 261 R HN 0.244 nan 8.270 nan 0.000 0.442 262 D N 0.158 120.643 120.400 0.142 0.000 2.340 262 D HA -0.012 4.628 4.640 0.000 0.000 0.220 262 D C -0.276 176.067 176.300 0.071 0.000 1.039 262 D CA 0.540 54.621 54.000 0.135 0.000 0.866 262 D CB -0.171 40.772 40.800 0.239 0.000 0.913 262 D HN 0.268 nan 8.370 nan 0.000 0.523 263 D N 0.220 120.655 120.400 0.058 0.000 2.704 263 D HA -0.215 4.425 4.640 0.000 0.000 0.232 263 D C 0.823 177.120 176.300 -0.004 0.000 1.183 263 D CA 0.065 54.081 54.000 0.027 0.000 0.647 263 D CB -0.944 39.870 40.800 0.022 0.000 1.013 263 D HN 0.158 nan 8.370 nan 0.000 0.415 264 L N -0.081 121.128 121.223 -0.024 0.000 2.375 264 L HA 0.240 4.580 4.340 0.000 0.000 0.215 264 L C 0.849 177.654 176.870 -0.109 0.000 1.108 264 L CA 1.374 56.148 54.840 -0.110 0.000 0.830 264 L CB 0.274 42.185 42.059 -0.247 0.000 0.959 264 L HN 0.675 nan 8.230 nan 0.000 0.457 265 C N -4.098 115.165 119.300 -0.061 0.000 3.311 265 C HA 0.496 4.956 4.460 0.000 0.000 0.325 265 C C 0.228 175.211 174.990 -0.011 0.000 1.352 265 C CA -0.740 58.251 59.018 -0.047 0.000 1.308 265 C CB 0.937 28.637 27.740 -0.067 0.000 1.619 265 C HN 0.254 nan 8.230 nan 0.000 0.469 266 D N 0.312 120.715 120.400 0.003 0.000 2.433 266 D HA 0.394 5.034 4.640 0.000 0.000 0.211 266 D C 0.673 176.991 176.300 0.030 0.000 1.114 266 D CA 0.857 54.869 54.000 0.021 0.000 0.837 266 D CB 1.393 42.212 40.800 0.031 0.000 0.984 266 D HN 1.111 nan 8.370 nan 0.000 0.505 267 G N 0.096 108.914 108.800 0.029 0.000 2.576 267 G HA2 0.446 4.406 3.960 0.000 0.000 0.290 267 G HA3 0.446 4.406 3.960 0.000 0.000 0.290 267 G C -2.050 172.867 174.900 0.029 0.000 1.442 267 G CA -0.486 44.635 45.100 0.034 0.000 0.792 267 G HN -0.006 nan 8.290 nan 0.000 0.491 268 V N -0.383 119.546 119.914 0.025 0.000 2.760 268 V HA 0.812 4.932 4.120 0.000 0.000 0.309 268 V C 0.304 176.415 176.094 0.030 0.000 1.077 268 V CA 0.106 62.420 62.300 0.024 0.000 0.910 268 V CB 1.920 33.752 31.823 0.015 0.000 1.008 268 V HN 1.552 nan 8.190 nan 0.000 0.424 269 G N 6.671 115.496 108.800 0.041 0.000 2.448 269 G HA2 0.498 4.458 3.960 0.000 0.000 0.309 269 G HA3 0.498 4.458 3.960 0.000 0.000 0.309 269 G C -0.548 174.372 174.900 0.034 0.000 1.027 269 G CA -0.365 44.762 45.100 0.045 0.000 1.104 269 G HN 0.708 nan 8.290 nan 0.000 0.428 270 L N 2.870 124.100 121.223 0.010 0.000 2.261 270 L HA 0.338 4.678 4.340 0.000 0.000 0.289 270 L C 0.350 177.220 176.870 0.000 0.000 1.059 270 L CA -0.299 54.542 54.840 0.001 0.000 0.816 270 L CB 1.025 43.067 42.059 -0.029 0.000 1.191 270 L HN 0.331 nan 8.230 nan 0.000 0.431 271 K N 2.621 123.034 120.400 0.023 0.000 2.293 271 K HA 0.244 4.564 4.320 0.000 0.000 0.267 271 K C 0.916 177.531 176.600 0.024 0.000 1.010 271 K CA -0.567 55.732 56.287 0.020 0.000 0.875 271 K CB 2.451 34.977 32.500 0.044 0.000 1.106 271 K HN 0.295 nan 8.250 nan 0.000 0.450 272 V N 1.615 121.531 119.914 0.004 0.000 2.236 272 V HA -0.370 3.750 4.120 0.000 0.000 0.255 272 V C 2.147 178.268 176.094 0.044 0.000 1.068 272 V CA 2.686 64.988 62.300 0.003 0.000 1.044 272 V CB -0.588 31.231 31.823 -0.007 0.000 0.653 272 V HN 0.940 nan 8.190 nan 0.000 0.448 273 S N -0.737 114.999 115.700 0.060 0.000 2.496 273 S HA -0.119 4.351 4.470 0.000 0.000 0.224 273 S C 1.872 176.540 174.600 0.113 0.000 0.996 273 S CA 1.166 59.420 58.200 0.091 0.000 0.927 273 S CB -0.228 63.024 63.200 0.086 0.000 0.774 273 S HN 0.675 nan 8.310 nan 0.000 0.524 274 K N 0.766 121.234 120.400 0.114 0.000 2.062 274 K HA -0.022 4.298 4.320 0.000 0.000 0.205 274 K C 1.983 178.654 176.600 0.118 0.000 1.051 274 K CA 1.079 57.444 56.287 0.131 0.000 0.941 274 K CB -0.070 32.523 32.500 0.156 0.000 0.719 274 K HN 0.222 nan 8.250 nan 0.000 0.440 275 Q N -0.621 119.239 119.800 0.100 0.000 2.187 275 Q HA 0.075 4.415 4.340 0.000 0.000 0.199 275 Q C 1.162 177.265 176.000 0.172 0.000 0.957 275 Q CA 1.358 57.220 55.803 0.099 0.000 0.857 275 Q CB 0.414 29.173 28.738 0.034 0.000 0.929 275 Q HN 0.586 nan 8.270 nan 0.000 0.453 276 G N -0.940 107.969 108.800 0.182 0.000 2.155 276 G HA2 0.188 4.148 3.960 0.000 0.000 0.135 276 G HA3 0.188 4.148 3.960 0.000 0.000 0.135 276 G C 0.393 175.471 174.900 0.297 0.000 1.023 276 G CA 0.043 45.324 45.100 0.301 0.000 0.688 276 G HN 0.766 nan 8.290 nan 0.000 0.499 277 G N -1.023 107.859 108.800 0.137 0.000 2.409 277 G HA2 0.189 4.149 3.960 0.000 0.000 0.421 277 G HA3 0.189 4.149 3.960 0.000 0.000 0.421 277 G C 0.668 175.529 174.900 -0.065 0.000 1.259 277 G CA -0.145 45.006 45.100 0.085 0.000 1.011 277 G HN 0.767 nan 8.290 nan 0.000 0.497 278 I N 0.907 121.378 120.570 -0.166 0.000 2.179 278 I HA -0.110 4.060 4.170 0.000 0.000 0.242 278 I C 3.066 178.890 176.117 -0.488 0.000 1.088 278 I CA 2.689 63.684 61.300 -0.507 0.000 1.357 278 I CB -2.115 35.202 38.000 -1.139 0.000 1.051 278 I HN 0.674 nan 8.210 nan 0.000 0.409 279 T N 2.769 117.193 114.554 -0.216 0.000 2.652 279 T HA -0.087 4.263 4.350 0.000 0.000 0.267 279 T C -0.308 174.157 174.700 -0.391 0.000 1.039 279 T CA 1.999 64.004 62.100 -0.158 0.000 1.153 279 T CB -1.445 67.438 68.868 0.025 0.000 0.863 279 T HN 0.325 nan 8.240 nan 0.000 0.428 280 P HA 0.067 nan 4.420 nan 0.000 0.225 280 P C 1.550 178.709 177.300 -0.235 0.000 1.156 280 P CA 0.801 63.639 63.100 -0.436 0.000 0.787 280 P CB -0.145 31.316 31.700 -0.400 0.000 0.802 281 M N -0.571 118.901 119.600 -0.214 0.000 2.159 281 M HA -0.069 4.411 4.480 0.000 0.000 0.263 281 M C 2.296 178.479 176.300 -0.195 0.000 1.063 281 M CA 1.373 56.567 55.300 -0.177 0.000 1.110 281 M CB -1.366 31.121 32.600 -0.189 0.000 1.374 281 M HN -0.004 nan 8.290 nan 0.000 0.411 282 L N -1.046 120.025 121.223 -0.253 0.000 2.109 282 L HA -0.189 4.151 4.340 0.000 0.000 0.207 282 L C 2.628 179.405 176.870 -0.155 0.000 1.086 282 L CA 1.001 55.707 54.840 -0.223 0.000 0.760 282 L CB -0.510 41.381 42.059 -0.280 0.000 0.910 282 L HN 0.291 nan 8.230 nan 0.000 0.437 283 R N -0.212 120.189 120.500 -0.164 0.000 2.066 283 R HA -0.158 4.183 4.340 0.000 0.000 0.232 283 R C 2.288 178.535 176.300 -0.090 0.000 1.131 283 R CA 1.318 57.345 56.100 -0.122 0.000 0.955 283 R CB -0.271 29.935 30.300 -0.158 0.000 0.851 283 R HN 0.452 nan 8.270 nan 0.000 0.432 284 Q N -0.042 119.701 119.800 -0.096 0.000 2.167 284 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 284 Q C 2.138 178.102 176.000 -0.060 0.000 0.970 284 Q CA 0.984 56.752 55.803 -0.060 0.000 0.855 284 Q CB -0.062 28.648 28.738 -0.046 0.000 0.911 284 Q HN 0.236 nan 8.270 nan 0.000 0.438 285 R N 0.637 121.087 120.500 -0.084 0.000 2.081 285 R HA -0.162 4.178 4.340 0.000 0.000 0.235 285 R C 2.140 178.400 176.300 -0.066 0.000 1.131 285 R CA 1.361 57.411 56.100 -0.084 0.000 0.960 285 R CB -0.239 29.997 30.300 -0.107 0.000 0.856 285 R HN 0.240 nan 8.270 nan 0.000 0.436 286 A N 0.837 123.620 122.820 -0.061 0.000 1.902 286 A HA -0.131 4.189 4.320 0.000 0.000 0.217 286 A C 2.131 179.698 177.584 -0.027 0.000 1.181 286 A CA 1.471 53.483 52.037 -0.041 0.000 0.623 286 A CB -0.472 18.506 19.000 -0.037 0.000 0.818 286 A HN 0.363 nan 8.150 nan 0.000 0.443 287 I N -0.238 120.316 120.570 -0.026 0.000 2.142 287 I HA -0.258 3.912 4.170 0.000 0.000 0.240 287 I C 3.002 179.113 176.117 -0.009 0.000 1.078 287 I CA 1.137 62.431 61.300 -0.011 0.000 1.343 287 I CB -0.451 37.547 38.000 -0.004 0.000 1.046 287 I HN 0.331 nan 8.210 nan 0.000 0.405 288 A N 0.800 123.609 122.820 -0.018 0.000 1.908 288 A HA -0.199 4.121 4.320 0.000 0.000 0.218 288 A C 2.535 180.101 177.584 -0.030 0.000 1.181 288 A CA 2.075 54.099 52.037 -0.021 0.000 0.627 288 A CB -0.970 18.010 19.000 -0.033 0.000 0.818 288 A HN 0.452 nan 8.150 nan 0.000 0.445 289 A N -0.262 122.534 122.820 -0.040 0.000 1.902 289 A HA 0.165 4.485 4.320 0.000 0.000 0.217 289 A C 2.497 180.075 177.584 -0.009 0.000 1.181 289 A CA 2.085 54.097 52.037 -0.041 0.000 0.623 289 A CB -0.984 17.989 19.000 -0.045 0.000 0.818 289 A HN 1.088 nan 8.150 nan 0.000 0.443 290 A N -0.305 122.512 122.820 -0.004 0.000 1.933 290 A HA 0.215 4.535 4.320 0.000 0.000 0.218 290 A C 2.323 179.914 177.584 0.012 0.000 1.175 290 A CA 1.820 53.861 52.037 0.008 0.000 0.628 290 A CB -0.772 18.232 19.000 0.006 0.000 0.814 290 A HN 1.086 nan 8.150 nan 0.000 0.444 291 A N -1.767 121.058 122.820 0.009 0.000 2.206 291 A HA 0.397 4.717 4.320 0.000 0.000 0.211 291 A C 1.808 179.400 177.584 0.014 0.000 1.158 291 A CA 1.213 53.259 52.037 0.014 0.000 0.761 291 A CB -0.969 18.040 19.000 0.016 0.000 0.801 291 A HN 1.891 nan 8.150 nan 0.000 0.473 292 G N -1.275 107.531 108.800 0.010 0.000 2.160 292 G HA2 -0.270 3.690 3.960 0.000 0.000 0.251 292 G HA3 -0.270 3.690 3.960 0.000 0.000 0.251 292 G C 0.124 175.020 174.900 -0.006 0.000 1.008 292 G CA 0.468 45.576 45.100 0.013 0.000 0.724 292 G HN 0.434 nan 8.290 nan 0.000 0.514 293 M N 1.061 120.651 119.600 -0.017 0.000 2.162 293 M HA 0.433 4.913 4.480 0.000 0.000 0.356 293 M C 1.269 177.537 176.300 -0.053 0.000 1.303 293 M CA -0.539 54.749 55.300 -0.019 0.000 1.116 293 M CB 1.345 33.940 32.600 -0.009 0.000 1.632 293 M HN 0.388 nan 8.290 nan 0.000 0.469 294 V N 2.393 122.277 119.914 -0.050 0.000 3.096 294 V HA 0.322 4.442 4.120 0.000 0.000 0.306 294 V C -0.201 175.843 176.094 -0.082 0.000 1.088 294 V CA -0.284 61.958 62.300 -0.097 0.000 1.129 294 V CB 0.534 32.304 31.823 -0.088 0.000 1.014 294 V HN 0.917 nan 8.190 nan 0.000 0.486 295 M N 3.459 122.979 119.600 -0.133 0.000 2.151 295 M HA 0.348 4.828 4.480 0.000 0.000 0.290 295 M C -0.382 175.837 176.300 -0.134 0.000 0.965 295 M CA -0.069 55.169 55.300 -0.104 0.000 0.930 295 M CB 2.090 34.623 32.600 -0.112 0.000 1.560 295 M HN 0.806 nan 8.290 nan 0.000 0.438 296 S N 2.596 118.253 115.700 -0.071 0.000 2.430 296 S HA 0.484 4.954 4.470 0.000 0.000 0.289 296 S C -0.495 174.077 174.600 -0.047 0.000 1.143 296 S CA -0.574 57.588 58.200 -0.064 0.000 1.067 296 S CB 0.409 63.640 63.200 0.053 0.000 0.964 296 S HN 0.487 nan 8.310 nan 0.000 0.485 297 V N 7.157 127.029 119.914 -0.070 0.000 2.368 297 V HA 0.391 4.511 4.120 0.000 0.000 0.266 297 V C 0.303 176.377 176.094 -0.034 0.000 1.045 297 V CA -0.131 62.131 62.300 -0.062 0.000 0.899 297 V CB 0.685 32.454 31.823 -0.091 0.000 1.006 297 V HN 0.879 nan 8.190 nan 0.000 0.470 298 Q N 2.637 122.424 119.800 -0.023 0.000 3.093 298 Q HA 0.603 4.943 4.340 0.000 0.000 0.330 298 Q C -1.331 174.660 176.000 -0.015 0.000 0.947 298 Q CA -0.941 54.856 55.803 -0.011 0.000 0.801 298 Q CB 2.230 30.956 28.738 -0.020 0.000 1.470 298 Q HN 0.639 nan 8.270 nan 0.000 0.498 299 D N -1.106 119.277 120.400 -0.028 0.000 2.610 299 D HA 0.215 4.855 4.640 0.000 0.000 0.271 299 D C 0.414 176.648 176.300 -0.110 0.000 1.174 299 D CA 0.009 53.987 54.000 -0.036 0.000 0.949 299 D CB 1.828 42.622 40.800 -0.010 0.000 1.430 299 D HN 0.591 nan 8.370 nan 0.000 0.467 300 T N -1.345 113.139 114.554 -0.115 0.000 2.622 300 T HA 0.047 4.397 4.350 0.000 0.000 0.266 300 T C 1.124 175.668 174.700 -0.260 0.000 1.047 300 T CA 1.354 63.304 62.100 -0.250 0.000 1.159 300 T CB -0.135 68.668 68.868 -0.109 0.000 0.863 300 T HN 0.324 nan 8.240 nan 0.000 0.422 301 V N -1.455 118.351 119.914 -0.180 0.000 3.298 301 V HA 0.601 4.721 4.120 0.000 0.000 0.276 301 V C -0.813 175.184 176.094 -0.162 0.000 1.699 301 V CA 0.010 62.159 62.300 -0.252 0.000 1.039 301 V CB 1.393 32.859 31.823 -0.595 0.000 1.243 301 V HN 1.156 nan 8.190 nan 0.000 0.472 302 G N 1.212 109.936 108.800 -0.127 0.000 2.315 302 G HA2 0.599 4.559 3.960 0.000 0.000 0.294 302 G HA3 0.599 4.559 3.960 0.000 0.000 0.294 302 G C -0.509 174.394 174.900 0.005 0.000 1.300 302 G CA 0.449 45.529 45.100 -0.035 0.000 0.843 302 G HN 1.945 nan 8.290 nan 0.000 0.527 303 S N -1.037 114.682 115.700 0.032 0.000 2.552 303 S HA 0.356 4.826 4.470 0.000 0.000 0.271 303 S C 1.398 176.039 174.600 0.068 0.000 1.168 303 S CA 0.582 58.801 58.200 0.033 0.000 1.026 303 S CB 0.770 63.981 63.200 0.018 0.000 1.120 303 S HN 0.581 nan 8.310 nan 0.000 0.514 304 Q N 0.046 119.882 119.800 0.059 0.000 2.291 304 Q HA 0.164 4.504 4.340 0.000 0.000 0.206 304 Q C 1.844 177.923 176.000 0.132 0.000 0.976 304 Q CA 1.397 57.276 55.803 0.127 0.000 0.875 304 Q CB -0.699 28.080 28.738 0.068 0.000 0.927 304 Q HN 0.676 nan 8.270 nan 0.000 0.450 305 I N -0.656 119.952 120.570 0.063 0.000 2.233 305 I HA -0.252 3.918 4.170 0.000 0.000 0.243 305 I C 2.351 178.522 176.117 0.090 0.000 1.093 305 I CA 1.134 62.468 61.300 0.057 0.000 1.380 305 I CB -0.475 37.544 38.000 0.032 0.000 1.067 305 I HN 0.201 nan 8.210 nan 0.000 0.413 306 S N 1.144 116.901 115.700 0.095 0.000 2.359 306 S HA -0.270 4.200 4.470 0.000 0.000 0.224 306 S C 2.146 176.819 174.600 0.121 0.000 1.035 306 S CA 1.570 59.826 58.200 0.092 0.000 1.018 306 S CB -0.550 62.694 63.200 0.074 0.000 0.876 306 S HN 0.422 nan 8.310 nan 0.000 0.448 307 F N 2.524 122.472 119.950 -0.004 0.000 2.161 307 F HA 0.032 4.559 4.527 -0.000 0.000 0.300 307 F C 2.320 178.118 175.800 -0.004 0.000 1.089 307 F CA 0.979 58.971 58.000 -0.013 0.000 1.282 307 F CB -1.090 37.900 39.000 -0.018 0.000 1.010 307 F HN 0.293 nan 8.300 nan 0.000 0.485 308 A N 0.378 123.145 122.820 -0.088 0.000 1.877 308 A HA -0.065 4.255 4.320 0.000 0.000 0.216 308 A C 2.490 180.053 177.584 -0.034 0.000 1.186 308 A CA 1.988 53.961 52.037 -0.107 0.000 0.620 308 A CB -1.587 17.447 19.000 0.057 0.000 0.822 308 A HN 0.484 nan 8.150 nan 0.000 0.443 309 A N 0.043 122.855 122.820 -0.013 0.000 1.883 309 A HA -0.123 4.197 4.320 0.000 0.000 0.217 309 A C 2.139 179.671 177.584 -0.086 0.000 1.186 309 A CA 1.615 53.635 52.037 -0.029 0.000 0.624 309 A CB -0.697 18.295 19.000 -0.013 0.000 0.822 309 A HN 0.510 nan 8.150 nan 0.000 0.444 310 I N -0.966 119.540 120.570 -0.107 0.000 2.127 310 I HA -0.266 3.905 4.170 0.000 0.000 0.241 310 I C 2.473 178.459 176.117 -0.217 0.000 1.075 310 I CA 1.522 62.748 61.300 -0.124 0.000 1.334 310 I CB -0.379 37.595 38.000 -0.044 0.000 1.040 310 I HN 0.392 nan 8.210 nan 0.000 0.405 311 L N 0.246 121.215 121.223 -0.423 0.000 2.017 311 L HA -0.245 4.095 4.340 0.000 0.000 0.208 311 L C 2.651 179.308 176.870 -0.356 0.000 1.073 311 L CA 2.026 56.556 54.840 -0.515 0.000 0.745 311 L CB -0.993 40.516 42.059 -0.916 0.000 0.894 311 L HN 0.256 nan 8.230 nan 0.000 0.432 312 H N -0.752 118.165 119.070 -0.256 0.000 2.387 312 H HA -0.083 4.473 4.556 0.000 0.000 0.299 312 H C 2.336 177.556 175.328 -0.180 0.000 1.090 312 H CA 1.980 57.916 56.048 -0.187 0.000 1.332 312 H CB -0.039 29.630 29.762 -0.156 0.000 1.386 312 H HN 0.349 nan 8.280 nan 0.000 0.516 313 L N 0.024 121.200 121.223 -0.079 0.000 2.027 313 L HA -0.134 4.206 4.340 0.000 0.000 0.206 313 L C 2.921 179.712 176.870 -0.131 0.000 1.074 313 L CA 0.970 55.730 54.840 -0.133 0.000 0.745 313 L CB -0.465 41.500 42.059 -0.157 0.000 0.898 313 L HN 0.191 nan 8.230 nan 0.000 0.433 314 A N -0.612 122.124 122.820 -0.140 0.000 1.933 314 A HA -0.280 4.040 4.320 0.000 0.000 0.218 314 A C 2.185 179.690 177.584 -0.132 0.000 1.175 314 A CA 1.759 53.714 52.037 -0.138 0.000 0.628 314 A CB -0.494 18.423 19.000 -0.139 0.000 0.814 314 A HN 0.397 nan 8.150 nan 0.000 0.444 315 Q N 0.629 120.345 119.800 -0.139 0.000 2.224 315 Q HA -0.096 4.244 4.340 0.000 0.000 0.203 315 Q C 1.813 177.761 176.000 -0.087 0.000 0.970 315 Q CA 1.852 57.582 55.803 -0.122 0.000 0.865 315 Q CB -0.291 28.358 28.738 -0.148 0.000 0.922 315 Q HN 0.721 nan 8.270 nan 0.000 0.445 316 S N -2.287 113.363 115.700 -0.084 0.000 2.557 316 S HA 0.220 4.690 4.470 0.000 0.000 0.223 316 S C 0.192 174.744 174.600 -0.080 0.000 0.969 316 S CA -0.464 57.694 58.200 -0.070 0.000 0.927 316 S CB 0.375 63.535 63.200 -0.066 0.000 0.806 316 S HN 0.054 nan 8.310 nan 0.000 0.489 317 T N 4.990 119.488 114.554 -0.095 0.000 2.845 317 T HA 0.429 4.779 4.350 0.000 0.000 0.288 317 T C -2.770 171.875 174.700 -0.093 0.000 0.980 317 T CA -1.228 60.809 62.100 -0.104 0.000 1.071 317 T CB 1.011 69.803 68.868 -0.128 0.000 0.941 317 T HN 0.092 nan 8.240 nan 0.000 0.487 318 P HA 0.161 nan 4.420 nan 0.000 0.264 318 P C 0.599 177.845 177.300 -0.090 0.000 1.193 318 P CA -0.222 62.853 63.100 -0.041 0.000 0.763 318 P CB 0.595 32.287 31.700 -0.013 0.000 0.810 319 R N 3.264 123.753 120.500 -0.019 0.000 2.115 319 R HA -0.163 4.177 4.340 0.000 0.000 0.230 319 R C 1.988 178.248 176.300 -0.066 0.000 1.111 319 R CA 1.848 57.916 56.100 -0.055 0.000 0.976 319 R CB -1.318 28.966 30.300 -0.027 0.000 0.870 319 R HN 0.701 nan 8.270 nan 0.000 0.445 320 H N -1.815 117.206 119.070 -0.082 0.000 2.491 320 H HA 0.054 4.610 4.556 0.000 0.000 0.290 320 H C 1.404 176.676 175.328 -0.094 0.000 1.050 320 H CA 1.496 57.497 56.048 -0.079 0.000 1.309 320 H CB -0.111 29.618 29.762 -0.054 0.000 1.392 320 H HN 0.218 nan 8.280 nan 0.000 0.554 321 L N -0.121 120.701 121.223 -0.669 0.000 2.463 321 L HA 0.174 4.514 4.340 0.000 0.000 0.219 321 L C 0.453 177.131 176.870 -0.321 0.000 1.088 321 L CA -0.439 54.110 54.840 -0.485 0.000 0.849 321 L CB 0.171 41.929 42.059 -0.502 0.000 1.012 321 L HN 0.201 nan 8.230 nan 0.000 0.468 322 L N 1.398 122.447 121.223 -0.289 0.000 2.455 322 L HA 0.072 4.412 4.340 0.000 0.000 0.272 322 L C 0.228 176.877 176.870 -0.369 0.000 1.174 322 L CA 0.642 55.321 54.840 -0.268 0.000 0.869 322 L CB 0.128 42.061 42.059 -0.210 0.000 1.130 322 L HN 0.058 nan 8.230 nan 0.000 0.474 323 R N 4.417 124.650 120.500 -0.444 0.000 2.868 323 R HA 0.367 4.707 4.340 0.000 0.000 0.289 323 R C -0.854 175.138 176.300 -0.514 0.000 1.443 323 R CA -0.306 55.329 56.100 -0.776 0.000 1.651 323 R CB -0.369 29.171 30.300 -1.266 0.000 1.242 323 R HN 0.897 nan 8.270 nan 0.000 0.621 324 C N -0.543 118.561 119.300 -0.326 0.000 0.168 324 C HA -0.114 4.346 4.460 0.000 0.000 0.017 324 C C 0.552 175.476 174.990 -0.109 0.000 0.171 324 C CA -0.567 58.347 59.018 -0.172 0.000 0.499 324 C CB -0.753 26.931 27.740 -0.094 0.000 3.212 324 C HN 0.794 nan 8.230 nan 0.000 1.118 325 A N 1.185 123.969 122.820 -0.060 0.000 2.337 325 A HA 0.776 5.096 4.320 0.000 0.000 0.329 325 A C -0.702 176.919 177.584 0.061 0.000 1.146 325 A CA -0.441 51.588 52.037 -0.014 0.000 0.800 325 A CB 0.912 19.896 19.000 -0.026 0.000 1.220 325 A HN 1.818 nan 8.150 nan 0.000 0.472 326 L N 1.680 122.956 121.223 0.088 0.000 2.361 326 L HA 0.305 4.645 4.340 0.000 0.000 0.278 326 L C -0.341 176.658 176.870 0.215 0.000 1.113 326 L CA 0.171 55.086 54.840 0.125 0.000 0.849 326 L CB 0.520 42.620 42.059 0.068 0.000 1.155 326 L HN 0.626 nan 8.230 nan 0.000 0.452 327 D N 2.808 123.306 120.400 0.163 0.000 2.441 327 D HA 0.095 4.736 4.640 0.000 0.000 0.221 327 D C 1.156 177.413 176.300 -0.072 0.000 1.156 327 D CA 0.243 54.193 54.000 -0.085 0.000 0.896 327 D CB 1.053 41.743 40.800 -0.182 0.000 1.028 327 D HN 0.747 nan 8.370 nan 0.000 0.509 328 T N 1.098 115.584 114.554 -0.113 0.000 3.035 328 T HA -0.074 4.276 4.350 0.000 0.000 0.268 328 T C 1.719 176.367 174.700 -0.087 0.000 1.109 328 T CA 0.474 62.543 62.100 -0.053 0.000 1.119 328 T CB -0.003 68.865 68.868 0.000 0.000 0.900 328 T HN 0.295 nan 8.240 nan 0.000 0.503 329 R N 1.251 121.618 120.500 -0.222 0.000 2.127 329 R HA 0.100 4.440 4.340 0.000 0.000 0.238 329 R C 2.744 179.021 176.300 -0.038 0.000 1.134 329 R CA 1.290 57.296 56.100 -0.155 0.000 0.975 329 R CB -0.564 29.576 30.300 -0.266 0.000 0.865 329 R HN 0.535 nan 8.270 nan 0.000 0.447 330 A N 0.244 123.080 122.820 0.027 0.000 2.168 330 A HA -0.028 4.292 4.320 0.000 0.000 0.215 330 A C 1.871 179.517 177.584 0.103 0.000 1.152 330 A CA 0.860 52.952 52.037 0.091 0.000 0.716 330 A CB -0.178 18.939 19.000 0.194 0.000 0.794 330 A HN 0.196 nan 8.150 nan 0.000 0.465 331 M N -0.785 118.865 119.600 0.084 0.000 2.516 331 M HA 0.079 4.559 4.480 0.000 0.000 0.259 331 M C 0.882 177.271 176.300 0.149 0.000 1.146 331 M CA 1.060 56.429 55.300 0.115 0.000 1.122 331 M CB 0.390 33.015 32.600 0.042 0.000 1.341 331 M HN 0.457 nan 8.290 nan 0.000 0.478 332 T N -2.637 111.978 114.554 0.102 0.000 2.883 332 T HA 0.314 4.664 4.350 0.000 0.000 0.296 332 T C 0.594 175.331 174.700 0.062 0.000 1.117 332 T CA -0.450 61.719 62.100 0.115 0.000 1.006 332 T CB 1.790 70.745 68.868 0.145 0.000 1.191 332 T HN 0.174 nan 8.240 nan 0.000 0.508 333 T N -0.657 113.930 114.554 0.055 0.000 3.107 333 T HA 0.505 4.855 4.350 0.000 0.000 0.249 333 T C 1.041 175.754 174.700 0.021 0.000 1.096 333 T CA 0.131 62.249 62.100 0.030 0.000 1.012 333 T CB -0.440 68.444 68.868 0.027 0.000 0.977 333 T HN 1.058 nan 8.240 nan 0.000 0.527 334 A N 1.478 124.315 122.820 0.028 0.000 2.466 334 A HA 0.393 4.713 4.320 0.000 0.000 0.238 334 A C 0.303 177.887 177.584 0.000 0.000 1.074 334 A CA -0.295 51.752 52.037 0.017 0.000 0.774 334 A CB 0.095 19.112 19.000 0.029 0.000 1.015 334 A HN 0.590 nan 8.150 nan 0.000 0.498 335 E N 2.044 122.237 120.200 -0.011 0.000 3.666 335 E HA 0.233 4.583 4.350 0.000 0.000 0.230 335 E C -0.048 176.525 176.600 -0.044 0.000 1.235 335 E CA -0.075 56.310 56.400 -0.024 0.000 1.096 335 E CB 0.602 30.290 29.700 -0.021 0.000 1.287 335 E HN 0.649 nan 8.360 nan 0.000 0.406 336 L N 0.193 121.382 121.223 -0.056 0.000 2.418 336 L HA 0.317 4.657 4.340 0.000 0.000 0.218 336 L C 0.878 177.653 176.870 -0.158 0.000 1.125 336 L CA 0.355 55.134 54.840 -0.102 0.000 0.835 336 L CB 0.084 42.086 42.059 -0.096 0.000 0.953 336 L HN 0.227 nan 8.230 nan 0.000 0.454 337 A N -0.344 122.407 122.820 -0.116 0.000 2.608 337 A HA 0.531 4.851 4.320 0.000 0.000 0.292 337 A C -1.136 176.410 177.584 -0.063 0.000 1.066 337 A CA -0.663 51.297 52.037 -0.129 0.000 0.676 337 A CB 1.142 20.037 19.000 -0.174 0.000 1.277 337 A HN 0.061 nan 8.150 nan 0.000 0.413 338 E N 0.253 120.420 120.200 -0.055 0.000 2.266 338 E HA 0.593 4.943 4.350 0.000 0.000 0.277 338 E C -1.065 175.536 176.600 0.001 0.000 1.018 338 E CA -0.347 56.041 56.400 -0.020 0.000 0.840 338 E CB 2.282 31.971 29.700 -0.019 0.000 1.082 338 E HN 0.535 nan 8.360 nan 0.000 0.395 339 I N 1.724 122.313 120.570 0.032 0.000 2.569 339 I HA 0.148 4.318 4.170 0.000 0.000 0.290 339 I C -1.292 174.854 176.117 0.049 0.000 1.088 339 I CA -0.732 60.599 61.300 0.052 0.000 1.047 339 I CB 1.805 39.864 38.000 0.098 0.000 1.237 339 I HN 0.383 nan 8.210 nan 0.000 0.421 340 D N 7.254 127.672 120.400 0.030 0.000 2.508 340 D HA 0.442 5.082 4.640 0.000 0.000 0.224 340 D C -0.368 175.942 176.300 0.018 0.000 1.171 340 D CA 0.191 54.203 54.000 0.020 0.000 1.006 340 D CB 0.455 41.261 40.800 0.010 0.000 1.073 340 D HN 0.568 nan 8.370 nan 0.000 0.513 341 A N 4.351 127.199 122.820 0.046 0.000 3.409 341 A HA 0.360 4.680 4.320 0.000 0.000 0.282 341 A C -2.591 175.033 177.584 0.066 0.000 1.064 341 A CA -0.962 51.111 52.037 0.058 0.000 0.889 341 A CB 0.561 19.627 19.000 0.109 0.000 1.251 341 A HN 0.296 nan 8.150 nan 0.000 0.538 342 P HA 0.372 nan 4.420 nan 0.000 0.276 342 P C -0.504 176.779 177.300 -0.029 0.000 1.244 342 P CA -0.414 62.681 63.100 -0.008 0.000 0.801 342 P CB 0.965 32.658 31.700 -0.012 0.000 1.006 343 L N 3.579 124.767 121.223 -0.059 0.000 2.485 343 L HA 0.201 4.541 4.340 0.000 0.000 0.279 343 L C 0.918 177.750 176.870 -0.063 0.000 1.124 343 L CA 0.945 55.729 54.840 -0.094 0.000 0.888 343 L CB -1.284 40.688 42.059 -0.146 0.000 1.217 343 L HN 0.549 nan 8.230 nan 0.000 0.464 344 R N 1.228 121.693 120.500 -0.058 0.000 2.709 344 R HA 0.466 4.806 4.340 0.000 0.000 0.270 344 R C -0.645 175.631 176.300 -0.040 0.000 1.038 344 R CA -0.918 55.158 56.100 -0.040 0.000 0.872 344 R CB 0.376 30.659 30.300 -0.028 0.000 1.259 344 R HN 0.298 nan 8.270 nan 0.000 0.473 345 D N 0.162 120.544 120.400 -0.030 0.000 2.911 345 D HA -0.192 4.448 4.640 0.000 0.000 0.227 345 D C 0.709 176.988 176.300 -0.034 0.000 1.164 345 D CA 2.302 56.285 54.000 -0.027 0.000 0.782 345 D CB -1.050 39.734 40.800 -0.027 0.000 1.094 345 D HN 1.257 nan 8.370 nan 0.000 0.425 346 G N -1.744 107.032 108.800 -0.040 0.000 2.184 346 G HA2 0.149 4.109 3.960 0.000 0.000 0.206 346 G HA3 0.149 4.109 3.960 0.000 0.000 0.206 346 G C 0.603 175.457 174.900 -0.076 0.000 0.995 346 G CA 0.569 45.642 45.100 -0.046 0.000 0.651 346 G HN 1.385 nan 8.290 nan 0.000 0.511 347 G N -1.021 107.723 108.800 -0.092 0.000 2.455 347 G HA2 0.688 4.648 3.960 0.000 0.000 0.223 347 G HA3 0.688 4.648 3.960 0.000 0.000 0.223 347 G C -0.683 174.156 174.900 -0.103 0.000 1.226 347 G CA 1.019 46.042 45.100 -0.129 0.000 0.948 347 G HN 1.923 nan 8.290 nan 0.000 0.478 348 A N -0.577 122.193 122.820 -0.082 0.000 2.350 348 A HA 0.860 5.180 4.320 0.000 0.000 0.324 348 A C -0.206 177.337 177.584 -0.069 0.000 1.118 348 A CA -0.056 51.960 52.037 -0.035 0.000 0.783 348 A CB 1.590 20.642 19.000 0.087 0.000 1.236 348 A HN 1.390 nan 8.150 nan 0.000 0.457 349 S N 0.984 116.639 115.700 -0.075 0.000 2.478 349 S HA 0.625 5.095 4.470 0.000 0.000 0.312 349 S C 0.312 174.815 174.600 -0.162 0.000 1.094 349 S CA -0.224 57.910 58.200 -0.110 0.000 1.081 349 S CB 1.532 64.685 63.200 -0.078 0.000 1.007 349 S HN 1.380 nan 8.310 nan 0.000 0.475 350 A N 5.185 127.856 122.820 -0.248 0.000 2.565 350 A HA 0.384 4.704 4.320 0.000 0.000 0.237 350 A C -1.991 175.454 177.584 -0.232 0.000 1.053 350 A CA -0.620 51.174 52.037 -0.406 0.000 0.755 350 A CB -0.625 18.034 19.000 -0.568 0.000 0.980 350 A HN 0.508 nan 8.150 nan 0.000 0.506 351 P HA 0.111 nan 4.420 nan 0.000 0.273 351 P C 0.610 177.928 177.300 0.030 0.000 1.250 351 P CA 0.118 63.193 63.100 -0.040 0.000 0.793 351 P CB 0.711 32.414 31.700 0.006 0.000 1.011 352 S N -2.169 113.551 115.700 0.034 0.000 2.535 352 S HA 0.059 4.529 4.470 0.000 0.000 0.214 352 S C 0.408 175.040 174.600 0.054 0.000 0.980 352 S CA -0.302 57.924 58.200 0.044 0.000 0.907 352 S CB -0.463 62.750 63.200 0.021 0.000 0.790 352 S HN 0.331 nan 8.310 nan 0.000 0.510 353 D N 3.980 124.416 120.400 0.060 0.000 2.423 353 D HA 0.211 4.851 4.640 0.000 0.000 0.238 353 D C -2.568 173.764 176.300 0.053 0.000 1.142 353 D CA -0.915 53.117 54.000 0.053 0.000 0.884 353 D CB 0.308 41.140 40.800 0.053 0.000 1.199 353 D HN 0.175 nan 8.370 nan 0.000 0.438 354 P HA 0.143 nan 4.420 nan 0.000 0.269 354 P C 0.612 177.920 177.300 0.013 0.000 1.209 354 P CA 0.363 63.477 63.100 0.023 0.000 0.776 354 P CB 0.603 32.318 31.700 0.024 0.000 0.876 355 G N 1.127 109.914 108.800 -0.022 0.000 2.512 355 G HA2 -0.282 3.678 3.960 0.000 0.000 0.240 355 G HA3 -0.282 3.678 3.960 0.000 0.000 0.240 355 G C 0.625 175.427 174.900 -0.164 0.000 1.246 355 G CA -0.032 45.043 45.100 -0.042 0.000 0.919 355 G HN 0.460 nan 8.290 nan 0.000 0.577 356 L N 1.806 122.980 121.223 -0.083 0.000 2.395 356 L HA 0.340 4.680 4.340 0.000 0.000 0.218 356 L C 2.382 179.341 176.870 0.147 0.000 1.130 356 L CA 1.361 56.156 54.840 -0.074 0.000 0.826 356 L CB -0.437 41.650 42.059 0.046 0.000 0.941 356 L HN 2.211 nan 8.230 nan 0.000 0.451 357 G N 0.501 109.363 108.800 0.103 0.000 2.149 357 G HA2 -0.253 3.707 3.960 0.000 0.000 0.235 357 G HA3 -0.253 3.707 3.960 0.000 0.000 0.235 357 G C -0.053 174.890 174.900 0.071 0.000 1.018 357 G CA -0.249 44.917 45.100 0.111 0.000 0.728 357 G HN 0.189 nan 8.290 nan 0.000 0.508 358 L N -0.464 120.790 121.223 0.053 0.000 2.343 358 L HA 0.668 5.008 4.340 0.000 0.000 0.275 358 L C 0.955 177.807 176.870 -0.028 0.000 1.056 358 L CA -0.901 53.937 54.840 -0.002 0.000 0.804 358 L CB 1.336 43.367 42.059 -0.046 0.000 1.203 358 L HN 0.095 nan 8.230 nan 0.000 0.440 359 R N 2.114 122.577 120.500 -0.061 0.000 2.312 359 R HA 0.397 4.737 4.340 0.000 0.000 0.310 359 R C -1.136 175.069 176.300 -0.159 0.000 1.064 359 R CA -0.601 55.455 56.100 -0.073 0.000 0.983 359 R CB 1.495 31.775 30.300 -0.034 0.000 1.139 359 R HN 0.304 nan 8.270 nan 0.000 0.536 360 V N 3.532 123.277 119.914 -0.280 0.000 2.508 360 V HA 0.027 4.147 4.120 0.000 0.000 0.281 360 V C 0.372 176.285 176.094 -0.302 0.000 1.041 360 V CA -0.403 61.606 62.300 -0.484 0.000 1.016 360 V CB 0.861 31.979 31.823 -1.175 0.000 0.984 360 V HN 0.637 nan 8.190 nan 0.000 0.478 361 N N 4.981 123.529 118.700 -0.253 0.000 2.555 361 N HA 0.191 4.931 4.740 0.000 0.000 0.244 361 N C 1.089 176.504 175.510 -0.160 0.000 1.114 361 N CA -0.068 52.890 53.050 -0.153 0.000 0.963 361 N CB 0.620 39.043 38.487 -0.107 0.000 1.276 361 N HN 0.489 nan 8.380 nan 0.000 0.510 362 R N 0.972 121.403 120.500 -0.115 0.000 2.127 362 R HA -0.136 4.204 4.340 0.000 0.000 0.238 362 R C 1.031 177.322 176.300 -0.015 0.000 1.134 362 R CA 1.358 57.425 56.100 -0.056 0.000 0.975 362 R CB 0.165 30.497 30.300 0.054 0.000 0.865 362 R HN 0.519 nan 8.270 nan 0.000 0.447 363 D N -0.650 119.742 120.400 -0.013 0.000 2.378 363 D HA -0.104 4.536 4.640 0.000 0.000 0.222 363 D C 1.010 177.307 176.300 -0.004 0.000 0.980 363 D CA 1.028 55.030 54.000 0.003 0.000 0.907 363 D CB 0.046 40.848 40.800 0.003 0.000 0.899 363 D HN 0.249 nan 8.370 nan 0.000 0.527 364 A N -0.201 122.601 122.820 -0.029 0.000 2.308 364 A HA 0.312 4.632 4.320 0.000 0.000 0.217 364 A C 1.997 179.571 177.584 -0.017 0.000 1.216 364 A CA -0.206 51.816 52.037 -0.027 0.000 0.864 364 A CB -0.218 18.754 19.000 -0.047 0.000 0.902 364 A HN 0.254 nan 8.150 nan 0.000 0.499 365 L N -1.240 119.974 121.223 -0.015 0.000 2.556 365 L HA 0.356 4.696 4.340 0.000 0.000 0.226 365 L C 1.215 178.151 176.870 0.109 0.000 1.089 365 L CA 0.404 55.249 54.840 0.008 0.000 0.864 365 L CB -0.355 41.634 42.059 -0.117 0.000 1.067 365 L HN 0.485 nan 8.230 nan 0.000 0.477 366 G N 0.827 109.688 108.800 0.101 0.000 2.755 366 G HA2 -0.261 3.699 3.960 0.000 0.000 0.686 366 G HA3 -0.261 3.699 3.960 0.000 0.000 0.686 366 G C -0.071 174.940 174.900 0.185 0.000 1.427 366 G CA -0.211 44.960 45.100 0.119 0.000 0.873 366 G HN 0.065 nan 8.290 nan 0.000 0.580 367 T N 1.899 116.528 114.554 0.124 0.000 2.946 367 T HA 0.432 4.782 4.350 0.000 0.000 0.311 367 T C -1.363 173.380 174.700 0.072 0.000 1.063 367 T CA 0.082 62.245 62.100 0.104 0.000 1.139 367 T CB 0.031 68.928 68.868 0.049 0.000 0.994 367 T HN 0.569 nan 8.240 nan 0.000 0.547 368 P HA 0.058 nan 4.420 nan 0.000 0.267 368 P C 0.908 178.131 177.300 -0.128 0.000 1.200 368 P CA -0.280 62.668 63.100 -0.253 0.000 0.772 368 P CB 0.406 31.898 31.700 -0.347 0.000 0.855 369 V N -1.067 118.779 119.914 -0.114 0.000 3.052 369 V HA 0.203 4.323 4.120 0.000 0.000 0.254 369 V C 0.584 176.615 176.094 -0.105 0.000 1.100 369 V CA 1.257 63.517 62.300 -0.068 0.000 1.112 369 V CB -0.803 31.009 31.823 -0.019 0.000 0.738 369 V HN 0.386 nan 8.190 nan 0.000 0.469 370 K N -0.297 120.011 120.400 -0.153 0.000 2.546 370 K HA 0.652 4.972 4.320 0.000 0.000 0.264 370 K C -1.142 175.275 176.600 -0.306 0.000 0.937 370 K CA -0.037 56.099 56.287 -0.251 0.000 0.833 370 K CB 2.251 34.608 32.500 -0.239 0.000 1.378 370 K HN 0.230 nan 8.250 nan 0.000 0.432 371 T N 2.856 117.146 114.554 -0.439 0.000 2.893 371 T HA 0.675 5.025 4.350 0.000 0.000 0.293 371 T C -1.310 173.064 174.700 -0.542 0.000 1.027 371 T CA -0.417 61.481 62.100 -0.336 0.000 0.988 371 T CB 0.400 69.152 68.868 -0.194 0.000 1.043 371 T HN 0.292 nan 8.240 nan 0.000 0.461 372 F N 1.080 121.000 119.950 -0.049 0.000 2.551 372 F HA 0.811 5.338 4.527 0.000 0.000 0.316 372 F C 0.853 176.630 175.800 -0.039 0.000 1.089 372 F CA -0.123 57.852 58.000 -0.041 0.000 0.915 372 F CB 2.371 41.347 39.000 -0.040 0.000 1.186 372 F HN 0.973 nan 8.300 nan 0.000 0.456 373 G N 0.000 108.891 108.800 0.151 0.000 5.446 373 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 373 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 373 G CA 0.000 45.144 45.100 0.073 0.000 0.502 373 G HN 0.000 nan 8.290 nan 0.000 0.925