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 3l2i_1_B DATA FIRST_RESID -7 DATA SEQUENCE NLYFQSNAMK TVTVRDLVVG EGAPKIIVSL MGKTITDVKS EALAYREADF DATA SEQUENCE DILEWRVDHF ANVTTAESVL EAAGAIREII TDKPLLFTFR SAKEGGEQAL DATA SEQUENCE TTGQYIDLNR AAVDSGLVDM IDLELFTGDD EVKATVGYAH QHNVAVIMSN DATA SEQUENCE HDFHKTPAAE EIVQRLRKMQ ELGADIPKIA VMPQTKADVL TLLTATVEMQ DATA SEQUENCE ERYADRPIIT MSMSKTGVIS RLAGEVFGSA ATFGAVXXXX XXGQISVADL DATA SEQUENCE RTVLTILHQ 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 -7 N HA 0.000 nan 4.740 nan 0.000 0.220 -7 N C 0.000 175.511 175.510 0.002 0.000 1.280 -7 N CA 0.000 53.068 53.050 0.030 0.000 0.885 -7 N CB 0.000 38.522 38.487 0.057 0.000 1.341 -6 L N 2.072 123.301 121.223 0.010 0.000 2.641 -6 L HA 0.643 4.986 4.340 0.005 0.000 0.261 -6 L C -2.029 174.793 176.870 -0.079 0.000 0.926 -6 L CA -0.388 54.385 54.840 -0.113 0.000 0.917 -6 L CB 1.062 43.045 42.059 -0.126 0.000 1.361 -6 L HN 0.653 nan 8.230 nan 0.000 0.417 -5 Y N 2.446 122.519 120.300 -0.378 0.000 2.588 -5 Y HA 0.862 5.415 4.550 0.005 0.000 0.343 -5 Y C -1.785 173.803 175.900 -0.521 0.000 1.065 -5 Y CA -1.453 56.465 58.100 -0.304 0.000 1.038 -5 Y CB 1.336 39.744 38.460 -0.086 0.000 1.297 -5 Y HN 0.406 nan 8.280 nan 0.000 0.467 -4 F N 1.366 121.337 119.950 0.036 0.000 2.575 -4 F HA 0.667 5.197 4.527 0.005 0.000 0.330 -4 F C -0.518 175.308 175.800 0.045 0.000 1.056 -4 F CA -0.883 57.078 58.000 -0.065 0.000 0.964 -4 F CB 2.351 41.337 39.000 -0.024 0.000 1.258 -4 F HN 0.672 nan 8.300 nan 0.000 0.484 -3 Q N 0.246 120.155 119.800 0.182 0.000 2.386 -3 Q HA 0.613 4.956 4.340 0.005 0.000 0.274 -3 Q C -1.829 174.227 176.000 0.092 0.000 1.011 -3 Q CA -0.943 54.947 55.803 0.146 0.000 0.867 -3 Q CB 2.215 31.040 28.738 0.144 0.000 1.409 -3 Q HN 0.575 nan 8.270 nan 0.000 0.395 -2 S N 1.007 116.753 115.700 0.077 0.000 2.614 -2 S HA 0.322 4.795 4.470 0.005 0.000 0.288 -2 S C -0.288 174.338 174.600 0.042 0.000 1.137 -2 S CA -0.466 57.763 58.200 0.048 0.000 0.992 -2 S CB 0.872 64.094 63.200 0.037 0.000 1.026 -2 S HN 0.768 nan 8.310 nan 0.000 0.486 -1 N N 3.985 122.705 118.700 0.033 0.000 2.461 -1 N HA 0.164 4.907 4.740 0.005 0.000 0.188 -1 N C 1.192 176.716 175.510 0.024 0.000 1.134 -1 N CA 0.668 53.737 53.050 0.032 0.000 0.878 -1 N CB -0.059 38.446 38.487 0.029 0.000 0.972 -1 N HN 0.479 nan 8.380 nan 0.000 0.456 0 A N 0.781 123.613 122.820 0.020 0.000 1.831 0 A HA 0.140 4.463 4.320 0.005 0.000 0.213 0 A C 1.941 179.534 177.584 0.015 0.000 1.223 0 A CA 1.159 53.204 52.037 0.013 0.000 0.604 0 A CB -0.361 18.644 19.000 0.008 0.000 0.878 0 A HN 0.294 nan 8.150 nan 0.000 0.450 1 M N -0.686 118.924 119.600 0.016 0.000 2.495 1 M HA 0.229 4.712 4.480 0.005 0.000 0.237 1 M C -0.309 176.007 176.300 0.026 0.000 1.131 1 M CA 0.322 55.633 55.300 0.017 0.000 1.032 1 M CB -0.434 32.175 32.600 0.014 0.000 1.513 1 M HN 0.363 nan 8.290 nan 0.000 0.488 2 K N 1.264 121.683 120.400 0.032 0.000 3.898 2 K HA -0.129 4.194 4.320 0.005 0.000 0.282 2 K C -0.603 176.025 176.600 0.047 0.000 1.014 2 K CA 0.825 57.136 56.287 0.041 0.000 0.848 2 K CB -2.625 29.899 32.500 0.040 0.000 1.469 2 K HN 0.556 nan 8.250 nan 0.000 0.446 3 T N -3.005 111.582 114.554 0.054 0.000 2.916 3 T HA 0.730 5.083 4.350 0.005 0.000 0.292 3 T C -0.225 174.531 174.700 0.093 0.000 1.055 3 T CA -0.967 61.170 62.100 0.062 0.000 1.009 3 T CB 2.518 71.416 68.868 0.051 0.000 1.118 3 T HN -0.004 nan 8.240 nan 0.000 0.497 4 V N 1.684 121.660 119.914 0.104 0.000 2.531 4 V HA 0.587 4.710 4.120 0.005 0.000 0.301 4 V C -0.293 175.895 176.094 0.157 0.000 1.034 4 V CA -0.690 61.705 62.300 0.159 0.000 0.865 4 V CB 2.113 34.014 31.823 0.130 0.000 0.995 4 V HN 1.163 nan 8.190 nan 0.000 0.424 5 T N 4.443 119.138 114.554 0.235 0.000 2.772 5 T HA 0.618 4.971 4.350 0.005 0.000 0.288 5 T C -0.507 174.366 174.700 0.288 0.000 0.994 5 T CA -0.376 61.859 62.100 0.226 0.000 0.951 5 T CB 1.341 70.345 68.868 0.226 0.000 0.933 5 T HN 0.341 nan 8.240 nan 0.000 0.447 6 V N 4.749 124.772 119.914 0.182 0.000 2.531 6 V HA 0.484 4.607 4.120 0.005 0.000 0.301 6 V C 0.573 176.737 176.094 0.117 0.000 1.034 6 V CA -1.169 61.222 62.300 0.153 0.000 0.865 6 V CB 1.448 33.314 31.823 0.073 0.000 0.995 6 V HN 0.919 nan 8.190 nan 0.000 0.424 7 R N 3.655 124.229 120.500 0.124 0.000 3.301 7 R HA -0.225 4.118 4.340 0.005 0.000 0.249 7 R C 0.302 176.641 176.300 0.066 0.000 0.964 7 R CA 0.774 56.926 56.100 0.086 0.000 0.653 7 R CB -1.162 29.172 30.300 0.056 0.000 1.043 7 R HN 0.978 nan 8.270 nan 0.000 0.454 8 D N -2.654 117.798 120.400 0.088 0.000 2.837 8 D HA -0.226 4.417 4.640 0.005 0.000 0.195 8 D C 0.089 176.406 176.300 0.028 0.000 1.033 8 D CA 1.675 55.705 54.000 0.048 0.000 1.021 8 D CB -0.732 40.080 40.800 0.020 0.000 1.101 8 D HN 0.309 nan 8.370 nan 0.000 0.431 9 L N 1.630 122.874 121.223 0.035 0.000 2.281 9 L HA 0.351 4.694 4.340 0.005 0.000 0.285 9 L C -0.202 176.687 176.870 0.031 0.000 1.074 9 L CA -0.392 54.456 54.840 0.014 0.000 0.817 9 L CB 1.491 43.553 42.059 0.005 0.000 1.168 9 L HN -0.123 nan 8.230 nan 0.000 0.434 10 V N 6.766 126.687 119.914 0.013 0.000 2.304 10 V HA 0.228 4.351 4.120 0.005 0.000 0.262 10 V C 0.091 176.194 176.094 0.015 0.000 1.061 10 V CA -0.674 61.640 62.300 0.022 0.000 0.872 10 V CB 0.857 32.684 31.823 0.008 0.000 1.077 10 V HN 0.522 nan 8.190 nan 0.000 0.480 11 V N 4.663 124.595 119.914 0.030 0.000 2.508 11 V HA 0.610 4.733 4.120 0.005 0.000 0.281 11 V C 1.345 177.456 176.094 0.029 0.000 1.041 11 V CA 1.107 63.420 62.300 0.022 0.000 1.016 11 V CB 0.434 32.273 31.823 0.027 0.000 0.984 11 V HN 1.113 nan 8.190 nan 0.000 0.478 12 G N 3.728 112.540 108.800 0.020 0.000 2.211 12 G HA2 -0.162 3.801 3.960 0.005 0.000 0.201 12 G HA3 -0.162 3.801 3.960 0.005 0.000 0.201 12 G C 0.070 174.982 174.900 0.020 0.000 0.997 12 G CA 0.152 45.267 45.100 0.026 0.000 0.652 12 G HN 0.730 nan 8.290 nan 0.000 0.500 13 E N 0.260 120.466 120.200 0.009 0.000 2.227 13 E HA 0.537 4.890 4.350 0.005 0.000 0.268 13 E C 1.107 177.700 176.600 -0.013 0.000 0.907 13 E CA 0.222 56.626 56.400 0.007 0.000 0.786 13 E CB 1.371 31.074 29.700 0.004 0.000 1.191 13 E HN 1.499 nan 8.360 nan 0.000 0.411 14 G N 2.369 111.175 108.800 0.009 0.000 2.564 14 G HA2 -0.289 3.674 3.960 0.005 0.000 0.273 14 G HA3 -0.289 3.674 3.960 0.005 0.000 0.273 14 G C 0.057 174.896 174.900 -0.103 0.000 1.242 14 G CA -0.090 44.990 45.100 -0.032 0.000 0.951 14 G HN 0.968 nan 8.290 nan 0.000 0.564 15 A N 1.468 124.087 122.820 -0.334 0.000 2.407 15 A HA 0.653 4.976 4.320 0.005 0.000 0.248 15 A C -1.457 176.067 177.584 -0.100 0.000 1.082 15 A CA -0.055 51.861 52.037 -0.202 0.000 0.785 15 A CB -0.072 18.753 19.000 -0.292 0.000 1.020 15 A HN 0.643 nan 8.150 nan 0.000 0.489 16 P HA 0.088 nan 4.420 nan 0.000 0.268 16 P C -0.450 176.826 177.300 -0.040 0.000 1.208 16 P CA 0.127 63.212 63.100 -0.024 0.000 0.777 16 P CB 0.375 32.078 31.700 0.004 0.000 0.875 17 K N 2.190 122.566 120.400 -0.040 0.000 2.098 17 K HA 0.454 4.777 4.320 0.005 0.000 0.261 17 K C 0.221 176.786 176.600 -0.058 0.000 0.987 17 K CA -0.525 55.733 56.287 -0.048 0.000 0.916 17 K CB 0.755 33.227 32.500 -0.046 0.000 1.039 17 K HN 0.414 nan 8.250 nan 0.000 0.455 18 I N 3.068 123.615 120.570 -0.038 0.000 2.336 18 I HA 0.324 4.497 4.170 0.005 0.000 0.292 18 I C 0.025 176.123 176.117 -0.032 0.000 0.991 18 I CA -0.649 60.631 61.300 -0.034 0.000 1.227 18 I CB 0.819 38.837 38.000 0.031 0.000 1.366 18 I HN 0.255 nan 8.210 nan 0.000 0.466 19 I N 7.170 127.617 120.570 -0.205 0.000 2.354 19 I HA 0.360 4.533 4.170 0.005 0.000 0.292 19 I C -0.100 175.904 176.117 -0.188 0.000 0.989 19 I CA -0.879 60.260 61.300 -0.269 0.000 1.188 19 I CB 1.669 39.198 38.000 -0.785 0.000 1.342 19 I HN 0.303 nan 8.210 nan 0.000 0.457 20 V N 2.043 121.860 119.914 -0.162 0.000 2.769 20 V HA 0.694 4.817 4.120 0.005 0.000 0.312 20 V C -0.101 175.951 176.094 -0.070 0.000 1.058 20 V CA -0.370 61.783 62.300 -0.245 0.000 0.952 20 V CB 1.735 33.154 31.823 -0.674 0.000 1.019 20 V HN 0.681 nan 8.190 nan 0.000 0.445 21 S N 3.684 119.403 115.700 0.033 0.000 2.500 21 S HA 0.732 5.205 4.470 0.005 0.000 0.301 21 S C -0.555 174.159 174.600 0.191 0.000 1.092 21 S CA -0.611 57.668 58.200 0.132 0.000 1.030 21 S CB 1.407 64.683 63.200 0.127 0.000 1.031 21 S HN 0.722 nan 8.310 nan 0.000 0.483 22 L N 3.119 124.441 121.223 0.164 0.000 2.275 22 L HA 0.475 4.818 4.340 0.005 0.000 0.288 22 L C 0.241 177.160 176.870 0.081 0.000 1.046 22 L CA 0.004 54.903 54.840 0.098 0.000 0.805 22 L CB 0.567 42.652 42.059 0.042 0.000 1.193 22 L HN 0.651 nan 8.230 nan 0.000 0.426 23 M N 2.445 122.027 119.600 -0.032 0.000 2.705 23 M HA 0.224 4.707 4.480 0.005 0.000 0.387 23 M C 0.688 176.980 176.300 -0.012 0.000 1.204 23 M CA -0.235 54.932 55.300 -0.222 0.000 0.905 23 M CB 1.072 33.266 32.600 -0.676 0.000 1.394 23 M HN 0.678 nan 8.290 nan 0.000 0.515 24 G N 0.871 109.734 108.800 0.106 0.000 2.441 24 G HA2 0.062 4.025 3.960 0.005 0.000 0.243 24 G HA3 0.062 4.025 3.960 0.005 0.000 0.243 24 G C 0.561 175.640 174.900 0.298 0.000 1.281 24 G CA -0.188 45.009 45.100 0.161 0.000 0.854 24 G HN 0.415 nan 8.290 nan 0.000 0.560 25 K N 0.055 120.583 120.400 0.213 0.000 2.116 25 K HA -0.005 4.318 4.320 0.005 0.000 0.203 25 K C 1.347 178.021 176.600 0.123 0.000 1.052 25 K CA 1.375 57.763 56.287 0.169 0.000 0.952 25 K CB 0.012 32.558 32.500 0.078 0.000 0.729 25 K HN 0.632 nan 8.250 nan 0.000 0.446 26 T N -2.718 111.927 114.554 0.151 0.000 2.942 26 T HA 0.229 4.583 4.350 0.005 0.000 0.289 26 T C 1.103 175.988 174.700 0.308 0.000 1.044 26 T CA -0.875 61.308 62.100 0.137 0.000 1.023 26 T CB 1.352 70.252 68.868 0.054 0.000 1.123 26 T HN 0.124 nan 8.240 nan 0.000 0.512 27 I N 0.618 121.399 120.570 0.352 0.000 2.264 27 I HA -0.182 3.991 4.170 0.005 0.000 0.248 27 I C 2.204 178.368 176.117 0.078 0.000 1.111 27 I CA 1.670 63.115 61.300 0.242 0.000 1.382 27 I CB -0.332 37.792 38.000 0.206 0.000 1.060 27 I HN 0.843 nan 8.210 nan 0.000 0.418 28 T N 0.622 115.215 114.554 0.065 0.000 2.746 28 T HA -0.176 4.177 4.350 0.005 0.000 0.267 28 T C 1.487 176.189 174.700 0.003 0.000 1.039 28 T CA 1.661 63.773 62.100 0.020 0.000 1.142 28 T CB -0.328 68.551 68.868 0.019 0.000 0.866 28 T HN 0.429 nan 8.240 nan 0.000 0.444 29 D N 0.784 121.201 120.400 0.028 0.000 2.097 29 D HA -0.050 4.593 4.640 0.005 0.000 0.195 29 D C 2.339 178.616 176.300 -0.038 0.000 0.989 29 D CA 0.711 54.717 54.000 0.009 0.000 0.827 29 D CB -0.558 40.272 40.800 0.050 0.000 0.966 29 D HN 0.174 nan 8.370 nan 0.000 0.456 30 V N 1.277 121.176 119.914 -0.025 0.000 2.287 30 V HA -0.280 3.843 4.120 0.005 0.000 0.248 30 V C 2.371 178.341 176.094 -0.207 0.000 1.053 30 V CA 1.717 63.932 62.300 -0.142 0.000 1.027 30 V CB -0.371 31.327 31.823 -0.208 0.000 0.646 30 V HN 0.176 nan 8.190 nan 0.000 0.447 31 K N -0.083 120.227 120.400 -0.150 0.000 2.032 31 K HA -0.162 4.161 4.320 0.005 0.000 0.209 31 K C 2.419 178.935 176.600 -0.140 0.000 1.048 31 K CA 1.832 58.035 56.287 -0.140 0.000 0.927 31 K CB -0.392 32.055 32.500 -0.089 0.000 0.712 31 K HN 0.368 nan 8.250 nan 0.000 0.441 32 S N 1.073 116.704 115.700 -0.115 0.000 2.383 32 S HA -0.173 4.300 4.470 0.005 0.000 0.229 32 S C 1.766 176.253 174.600 -0.188 0.000 1.030 32 S CA 1.386 59.521 58.200 -0.109 0.000 1.002 32 S CB -0.186 62.974 63.200 -0.067 0.000 0.829 32 S HN 0.325 nan 8.310 nan 0.000 0.467 33 E N 1.208 121.233 120.200 -0.291 0.000 2.047 33 E HA -0.066 4.287 4.350 0.005 0.000 0.191 33 E C 2.409 178.490 176.600 -0.864 0.000 0.987 33 E CA 0.999 57.031 56.400 -0.614 0.000 0.799 33 E CB -0.275 29.064 29.700 -0.603 0.000 0.752 33 E HN 0.497 nan 8.360 nan 0.000 0.449 34 A N 1.104 123.608 122.820 -0.525 0.000 1.908 34 A HA -0.178 4.145 4.320 0.005 0.000 0.218 34 A C 2.195 179.686 177.584 -0.154 0.000 1.181 34 A CA 1.148 52.984 52.037 -0.334 0.000 0.627 34 A CB -0.684 18.188 19.000 -0.214 0.000 0.818 34 A HN 0.136 nan 8.150 nan 0.000 0.445 35 L N -0.863 120.281 121.223 -0.130 0.000 2.046 35 L HA -0.196 4.147 4.340 0.005 0.000 0.208 35 L C 3.050 179.926 176.870 0.010 0.000 1.077 35 L CA 1.120 55.936 54.840 -0.041 0.000 0.747 35 L CB -0.486 41.548 42.059 -0.042 0.000 0.896 35 L HN 0.431 nan 8.230 nan 0.000 0.432 36 A N -1.100 121.713 122.820 -0.012 0.000 2.015 36 A HA -0.183 4.141 4.320 0.005 0.000 0.219 36 A C 1.911 179.684 177.584 0.315 0.000 1.163 36 A CA 1.218 53.326 52.037 0.117 0.000 0.646 36 A CB -0.532 18.538 19.000 0.117 0.000 0.806 36 A HN 0.390 nan 8.150 nan 0.000 0.448 37 Y N -0.818 119.488 120.300 0.009 0.000 2.517 37 Y HA 0.127 4.681 4.550 0.006 0.000 0.281 37 Y C 2.197 178.221 175.900 0.206 0.000 1.125 37 Y CA 0.100 58.217 58.100 0.027 0.000 1.283 37 Y CB -0.655 37.718 38.460 -0.144 0.000 1.042 37 Y HN 0.320 nan 8.280 nan 0.000 0.547 38 R N 1.181 121.861 120.500 0.301 0.000 2.139 38 R HA -0.157 4.186 4.340 0.005 0.000 0.243 38 R C 1.560 177.969 176.300 0.181 0.000 1.145 38 R CA 1.765 58.005 56.100 0.233 0.000 0.976 38 R CB 0.142 30.514 30.300 0.120 0.000 0.866 38 R HN 0.417 nan 8.270 nan 0.000 0.449 39 E N -0.345 119.952 120.200 0.161 0.000 2.447 39 E HA 0.077 4.431 4.350 0.005 0.000 0.195 39 E C 0.262 176.933 176.600 0.118 0.000 1.028 39 E CA 0.252 56.716 56.400 0.106 0.000 0.876 39 E CB 0.042 29.788 29.700 0.076 0.000 0.885 39 E HN 0.216 nan 8.360 nan 0.000 0.500 40 A N 1.896 124.835 122.820 0.199 0.000 2.366 40 A HA 0.096 4.419 4.320 0.005 0.000 0.249 40 A C -0.179 177.532 177.584 0.212 0.000 1.084 40 A CA -0.167 51.987 52.037 0.195 0.000 0.794 40 A CB 0.266 19.375 19.000 0.182 0.000 1.034 40 A HN 0.018 nan 8.150 nan 0.000 0.491 41 D N 1.187 121.666 120.400 0.132 0.000 2.494 41 D HA 0.465 5.108 4.640 0.005 0.000 0.217 41 D C -0.685 175.672 176.300 0.096 0.000 1.153 41 D CA 0.120 54.146 54.000 0.044 0.000 0.954 41 D CB -0.643 40.166 40.800 0.014 0.000 1.034 41 D HN 0.338 nan 8.370 nan 0.000 0.518 42 F N -0.097 119.832 119.950 -0.034 0.000 2.675 42 F HA 0.569 5.098 4.527 0.005 0.000 0.324 42 F C 0.323 176.101 175.800 -0.036 0.000 1.106 42 F CA -0.871 57.100 58.000 -0.047 0.000 0.970 42 F CB 1.186 40.149 39.000 -0.061 0.000 1.385 42 F HN -0.166 nan 8.300 nan 0.000 0.489 43 D N 0.542 120.924 120.400 -0.031 0.000 2.463 43 D HA 0.293 4.936 4.640 0.005 0.000 0.237 43 D C 0.156 176.447 176.300 -0.016 0.000 1.013 43 D CA 1.049 54.979 54.000 -0.116 0.000 0.910 43 D CB 1.365 42.134 40.800 -0.051 0.000 1.080 43 D HN 0.342 nan 8.370 nan 0.000 0.498 44 I N 1.439 122.129 120.570 0.199 0.000 2.533 44 I HA 0.212 4.385 4.170 0.005 0.000 0.290 44 I C -1.244 175.083 176.117 0.349 0.000 1.056 44 I CA -0.999 60.421 61.300 0.200 0.000 1.057 44 I CB 3.043 41.081 38.000 0.063 0.000 1.240 44 I HN -0.205 nan 8.210 nan 0.000 0.423 45 L N 6.347 127.776 121.223 0.343 0.000 2.272 45 L HA 0.432 4.775 4.340 0.005 0.000 0.289 45 L C -0.156 176.825 176.870 0.185 0.000 1.032 45 L CA 0.116 55.112 54.840 0.260 0.000 0.810 45 L CB 1.161 43.400 42.059 0.301 0.000 1.205 45 L HN 0.595 nan 8.230 nan 0.000 0.422 46 E N 4.435 124.729 120.200 0.157 0.000 2.175 46 E HA 0.153 4.506 4.350 0.005 0.000 0.278 46 E C -1.763 174.982 176.600 0.242 0.000 0.969 46 E CA -0.768 55.750 56.400 0.198 0.000 0.796 46 E CB 0.787 30.619 29.700 0.220 0.000 1.104 46 E HN 0.646 nan 8.360 nan 0.000 0.395 47 W N 6.378 127.684 121.300 0.011 0.000 2.291 47 W HA 0.293 4.955 4.660 0.005 0.000 0.312 47 W C -0.748 175.697 176.519 -0.125 0.000 1.061 47 W CA -1.295 56.012 57.345 -0.064 0.000 1.296 47 W CB 0.757 30.168 29.460 -0.082 0.000 1.223 47 W HN 0.441 nan 8.180 nan 0.000 0.421 48 R N 5.852 126.352 120.500 0.001 0.000 2.419 48 R HA 0.102 4.445 4.340 0.005 0.000 0.305 48 R C 0.783 176.854 176.300 -0.382 0.000 1.242 48 R CA -0.074 55.915 56.100 -0.184 0.000 1.105 48 R CB 0.133 30.393 30.300 -0.067 0.000 1.116 48 R HN 0.527 nan 8.270 nan 0.000 0.523 49 V N 1.614 121.050 119.914 -0.797 0.000 2.809 49 V HA -0.201 3.922 4.120 0.005 0.000 0.256 49 V C 1.914 177.861 176.094 -0.243 0.000 1.080 49 V CA 1.811 63.574 62.300 -0.896 0.000 1.102 49 V CB -0.453 30.614 31.823 -1.260 0.000 0.705 49 V HN 0.617 nan 8.190 nan 0.000 0.475 50 D N -0.644 119.516 120.400 -0.400 0.000 2.310 50 D HA -0.234 4.409 4.640 0.005 0.000 0.212 50 D C 1.629 177.798 176.300 -0.220 0.000 0.965 50 D CA 1.066 54.715 54.000 -0.585 0.000 0.879 50 D CB -0.454 39.646 40.800 -1.165 0.000 0.921 50 D HN 0.555 nan 8.370 nan 0.000 0.510 51 H N -0.977 118.020 119.070 -0.122 0.000 2.551 51 H HA 0.051 4.610 4.556 0.005 0.000 0.266 51 H C -0.145 175.266 175.328 0.138 0.000 0.977 51 H CA -0.071 55.978 56.048 0.002 0.000 1.163 51 H CB 0.125 29.906 29.762 0.031 0.000 1.381 51 H HN 0.107 nan 8.280 nan 0.000 0.581 52 F N 1.448 121.462 119.950 0.107 0.000 2.421 52 F HA 0.321 4.851 4.527 0.005 0.000 0.358 52 F C 1.205 177.072 175.800 0.111 0.000 1.115 52 F CA -0.683 57.412 58.000 0.158 0.000 1.160 52 F CB 0.765 39.896 39.000 0.219 0.000 1.123 52 F HN -0.053 nan 8.300 nan 0.000 0.508 53 A N 4.427 127.077 122.820 -0.284 0.000 1.978 53 A HA -0.193 4.130 4.320 0.005 0.000 0.220 53 A C 1.454 178.867 177.584 -0.285 0.000 1.170 53 A CA 1.532 53.423 52.037 -0.243 0.000 0.636 53 A CB -0.445 18.428 19.000 -0.212 0.000 0.810 53 A HN 0.721 nan 8.150 nan 0.000 0.448 54 N N -0.097 118.236 118.700 -0.611 0.000 2.376 54 N HA 0.120 4.863 4.740 0.005 0.000 0.249 54 N C 0.892 176.441 175.510 0.064 0.000 1.140 54 N CA 0.165 53.048 53.050 -0.278 0.000 0.870 54 N CB 0.706 39.023 38.487 -0.283 0.000 1.124 54 N HN 0.210 nan 8.380 nan 0.000 0.505 55 V N 0.830 120.851 119.914 0.178 0.000 2.594 55 V HA -0.179 3.944 4.120 0.005 0.000 0.253 55 V C 2.007 178.202 176.094 0.168 0.000 1.069 55 V CA 2.336 64.827 62.300 0.319 0.000 1.082 55 V CB -0.563 31.447 31.823 0.313 0.000 0.680 55 V HN 0.475 nan 8.190 nan 0.000 0.469 56 T N -3.223 111.388 114.554 0.095 0.000 3.148 56 T HA 0.036 4.389 4.350 0.005 0.000 0.253 56 T C 0.759 175.494 174.700 0.058 0.000 1.134 56 T CA 0.656 62.786 62.100 0.051 0.000 1.051 56 T CB -0.490 68.392 68.868 0.024 0.000 0.959 56 T HN 0.457 nan 8.240 nan 0.000 0.525 57 T N 2.109 116.719 114.554 0.094 0.000 2.853 57 T HA 0.666 5.019 4.350 0.005 0.000 0.317 57 T C 1.520 176.297 174.700 0.127 0.000 1.059 57 T CA -0.198 61.957 62.100 0.091 0.000 0.954 57 T CB 1.177 70.095 68.868 0.083 0.000 0.994 57 T HN 0.282 nan 8.240 nan 0.000 0.479 58 A N 2.921 125.794 122.820 0.088 0.000 1.927 58 A HA -0.177 4.146 4.320 0.005 0.000 0.220 58 A C 2.219 179.867 177.584 0.106 0.000 1.185 58 A CA 1.874 53.962 52.037 0.086 0.000 0.639 58 A CB -0.425 18.600 19.000 0.041 0.000 0.820 58 A HN 0.696 nan 8.150 nan 0.000 0.451 59 E N 0.089 120.345 120.200 0.094 0.000 2.150 59 E HA -0.073 4.280 4.350 0.005 0.000 0.193 59 E C 2.173 178.856 176.600 0.139 0.000 0.985 59 E CA 1.386 57.843 56.400 0.094 0.000 0.814 59 E CB -0.274 29.467 29.700 0.069 0.000 0.752 59 E HN 0.527 nan 8.360 nan 0.000 0.466 60 S N -0.676 115.135 115.700 0.185 0.000 2.368 60 S HA -0.134 4.339 4.470 0.005 0.000 0.225 60 S C 1.995 176.835 174.600 0.400 0.000 1.030 60 S CA 1.179 59.552 58.200 0.289 0.000 0.999 60 S CB -0.290 63.097 63.200 0.312 0.000 0.844 60 S HN 0.158 nan 8.310 nan 0.000 0.459 61 V N 1.784 121.933 119.914 0.392 0.000 2.343 61 V HA -0.120 4.003 4.120 0.005 0.000 0.247 61 V C 2.243 178.511 176.094 0.290 0.000 1.051 61 V CA 1.481 64.009 62.300 0.379 0.000 1.036 61 V CB -0.637 31.386 31.823 0.333 0.000 0.654 61 V HN 0.363 nan 8.190 nan 0.000 0.451 62 L N 0.394 121.731 121.223 0.191 0.000 2.046 62 L HA -0.157 4.186 4.340 0.005 0.000 0.208 62 L C 2.348 179.265 176.870 0.079 0.000 1.077 62 L CA 1.933 56.845 54.840 0.120 0.000 0.747 62 L CB -0.744 41.362 42.059 0.077 0.000 0.896 62 L HN 0.379 nan 8.230 nan 0.000 0.432 63 E N -0.437 119.815 120.200 0.086 0.000 2.110 63 E HA -0.207 4.146 4.350 0.005 0.000 0.193 63 E C 2.165 178.760 176.600 -0.008 0.000 0.988 63 E CA 1.178 57.608 56.400 0.050 0.000 0.804 63 E CB -0.317 29.431 29.700 0.079 0.000 0.745 63 E HN 0.663 nan 8.360 nan 0.000 0.458 64 A N 1.313 124.116 122.820 -0.028 0.000 1.930 64 A HA -0.027 4.296 4.320 0.005 0.000 0.217 64 A C 2.373 179.678 177.584 -0.465 0.000 1.175 64 A CA 1.425 53.299 52.037 -0.271 0.000 0.627 64 A CB -0.544 18.174 19.000 -0.469 0.000 0.815 64 A HN 0.284 nan 8.150 nan 0.000 0.443 65 A N -0.328 122.328 122.820 -0.274 0.000 1.902 65 A HA 0.113 4.437 4.320 0.005 0.000 0.217 65 A C 2.386 179.898 177.584 -0.120 0.000 1.181 65 A CA 1.910 53.847 52.037 -0.167 0.000 0.623 65 A CB -1.351 17.738 19.000 0.147 0.000 0.818 65 A HN 0.701 nan 8.150 nan 0.000 0.443 66 G N -0.506 108.251 108.800 -0.072 0.000 2.418 66 G HA2 -0.002 3.961 3.960 0.005 0.000 0.217 66 G HA3 -0.002 3.961 3.960 0.005 0.000 0.217 66 G C 1.742 176.597 174.900 -0.076 0.000 1.158 66 G CA 1.448 46.518 45.100 -0.049 0.000 0.771 66 G HN 0.793 nan 8.290 nan 0.000 0.545 67 A N 0.706 123.458 122.820 -0.113 0.000 1.902 67 A HA 0.060 4.383 4.320 0.005 0.000 0.217 67 A C 2.406 179.901 177.584 -0.147 0.000 1.181 67 A CA 1.280 53.246 52.037 -0.118 0.000 0.623 67 A CB -0.336 18.588 19.000 -0.127 0.000 0.818 67 A HN 0.382 nan 8.150 nan 0.000 0.443 68 I N -1.027 119.408 120.570 -0.225 0.000 2.179 68 I HA -0.231 3.942 4.170 0.005 0.000 0.242 68 I C 2.643 178.698 176.117 -0.103 0.000 1.088 68 I CA 1.695 62.867 61.300 -0.213 0.000 1.357 68 I CB -0.249 37.557 38.000 -0.324 0.000 1.051 68 I HN 0.278 nan 8.210 nan 0.000 0.409 69 R N 1.527 121.981 120.500 -0.078 0.000 2.120 69 R HA -0.166 4.177 4.340 0.005 0.000 0.234 69 R C 1.904 178.191 176.300 -0.021 0.000 1.123 69 R CA 1.546 57.629 56.100 -0.027 0.000 0.975 69 R CB -0.443 29.851 30.300 -0.011 0.000 0.866 69 R HN 0.384 nan 8.270 nan 0.000 0.446 70 E N -0.563 119.617 120.200 -0.034 0.000 2.150 70 E HA -0.126 4.227 4.350 0.005 0.000 0.193 70 E C 1.750 178.338 176.600 -0.020 0.000 0.985 70 E CA 1.421 57.806 56.400 -0.024 0.000 0.814 70 E CB -0.034 29.648 29.700 -0.029 0.000 0.752 70 E HN 0.411 nan 8.360 nan 0.000 0.466 71 I N 0.503 121.056 120.570 -0.028 0.000 2.429 71 I HA -0.070 4.103 4.170 0.005 0.000 0.247 71 I C 0.695 176.817 176.117 0.010 0.000 1.099 71 I CA 0.342 61.632 61.300 -0.017 0.000 1.422 71 I CB 0.427 38.403 38.000 -0.039 0.000 1.112 71 I HN -0.025 nan 8.210 nan 0.000 0.430 72 I N 2.135 122.715 120.570 0.018 0.000 2.361 72 I HA 0.088 4.261 4.170 0.005 0.000 0.282 72 I C 1.352 177.489 176.117 0.033 0.000 1.075 72 I CA 0.194 61.526 61.300 0.053 0.000 1.205 72 I CB 0.249 38.312 38.000 0.106 0.000 1.406 72 I HN 0.219 nan 8.210 nan 0.000 0.481 73 T N -0.283 114.283 114.554 0.020 0.000 3.051 73 T HA -0.031 4.322 4.350 0.005 0.000 0.255 73 T C 0.939 175.646 174.700 0.012 0.000 1.085 73 T CA 0.565 62.673 62.100 0.013 0.000 1.109 73 T CB 0.140 69.013 68.868 0.007 0.000 0.921 73 T HN 0.503 nan 8.240 nan 0.000 0.488 74 D N -0.025 120.377 120.400 0.003 0.000 2.454 74 D HA 0.106 4.749 4.640 0.005 0.000 0.219 74 D C 0.472 176.765 176.300 -0.013 0.000 1.081 74 D CA -0.024 53.972 54.000 -0.007 0.000 0.867 74 D CB 0.059 40.844 40.800 -0.025 0.000 1.054 74 D HN 0.169 nan 8.370 nan 0.000 0.500 75 K N 1.646 122.037 120.400 -0.014 0.000 2.118 75 K HA 0.409 4.732 4.320 0.005 0.000 0.267 75 K C -2.533 174.092 176.600 0.042 0.000 0.991 75 K CA -2.157 54.118 56.287 -0.019 0.000 0.916 75 K CB 0.869 33.335 32.500 -0.057 0.000 1.041 75 K HN -0.014 nan 8.250 nan 0.000 0.455 76 P HA 0.036 nan 4.420 nan 0.000 0.268 76 P C -0.608 176.756 177.300 0.107 0.000 1.205 76 P CA -0.381 62.760 63.100 0.068 0.000 0.771 76 P CB 0.375 32.108 31.700 0.054 0.000 0.858 77 L N 4.757 126.048 121.223 0.113 0.000 2.305 77 L HA 0.513 4.856 4.340 0.005 0.000 0.284 77 L C -1.273 175.700 176.870 0.172 0.000 1.013 77 L CA -0.811 54.121 54.840 0.154 0.000 0.819 77 L CB 1.032 43.180 42.059 0.148 0.000 1.227 77 L HN 0.129 nan 8.230 nan 0.000 0.417 78 L N 5.774 127.115 121.223 0.197 0.000 2.287 78 L HA 0.516 4.859 4.340 0.005 0.000 0.287 78 L C -1.330 175.710 176.870 0.283 0.000 1.022 78 L CA -0.064 54.900 54.840 0.207 0.000 0.814 78 L CB 1.033 43.192 42.059 0.167 0.000 1.217 78 L HN 0.595 nan 8.230 nan 0.000 0.420 79 F N 4.516 124.538 119.950 0.121 0.000 2.391 79 F HA 0.596 5.126 4.527 0.005 0.000 0.359 79 F C -0.329 175.499 175.800 0.046 0.000 1.122 79 F CA 0.061 58.116 58.000 0.093 0.000 1.120 79 F CB 0.926 39.966 39.000 0.066 0.000 1.142 79 F HN 0.548 nan 8.300 nan 0.000 0.483 80 T N 7.689 122.080 114.554 -0.272 0.000 2.906 80 T HA 0.246 4.599 4.350 0.005 0.000 0.302 80 T C -1.297 173.243 174.700 -0.267 0.000 1.002 80 T CA -0.299 61.724 62.100 -0.128 0.000 0.988 80 T CB 0.407 69.278 68.868 0.005 0.000 0.972 80 T HN 0.442 nan 8.240 nan 0.000 0.447 81 F N 4.075 123.895 119.950 -0.217 0.000 2.361 81 F HA 0.632 5.163 4.527 0.006 0.000 0.364 81 F C 0.333 176.172 175.800 0.065 0.000 1.120 81 F CA -1.180 56.749 58.000 -0.117 0.000 1.102 81 F CB 0.599 39.601 39.000 0.004 0.000 1.183 81 F HN 0.319 nan 8.300 nan 0.000 0.476 82 R N 4.276 124.567 120.500 -0.349 0.000 2.267 82 R HA 0.269 4.612 4.340 0.005 0.000 0.319 82 R C -0.211 175.902 176.300 -0.313 0.000 1.067 82 R CA -0.080 55.876 56.100 -0.240 0.000 0.936 82 R CB 0.343 30.467 30.300 -0.293 0.000 1.006 82 R HN 0.716 nan 8.270 nan 0.000 0.452 83 S N 3.311 118.973 115.700 -0.063 0.000 2.593 83 S HA 0.247 4.720 4.470 0.005 0.000 0.269 83 S C 1.365 175.914 174.600 -0.085 0.000 1.334 83 S CA -0.251 57.946 58.200 -0.006 0.000 1.015 83 S CB 1.425 64.574 63.200 -0.085 0.000 0.912 83 S HN 0.707 nan 8.310 nan 0.000 0.541 84 A N 1.708 124.508 122.820 -0.033 0.000 1.908 84 A HA -0.137 4.186 4.320 0.005 0.000 0.218 84 A C 2.154 179.705 177.584 -0.054 0.000 1.181 84 A CA 1.868 53.868 52.037 -0.062 0.000 0.627 84 A CB -0.976 18.011 19.000 -0.022 0.000 0.818 84 A HN 0.966 nan 8.150 nan 0.000 0.445 85 K N 0.007 120.390 120.400 -0.029 0.000 2.152 85 K HA -0.148 4.175 4.320 0.005 0.000 0.206 85 K C 0.652 177.266 176.600 0.025 0.000 1.048 85 K CA 1.611 57.894 56.287 -0.007 0.000 0.933 85 K CB -0.112 32.385 32.500 -0.006 0.000 0.721 85 K HN 0.600 nan 8.250 nan 0.000 0.447 86 E N -0.670 119.542 120.200 0.021 0.000 2.411 86 E HA 0.111 4.464 4.350 0.005 0.000 0.204 86 E C 0.111 176.704 176.600 -0.012 0.000 1.059 86 E CA 0.214 56.666 56.400 0.088 0.000 1.112 86 E CB 0.765 30.554 29.700 0.148 0.000 1.168 86 E HN 0.579 nan 8.360 nan 0.000 0.445 87 G N 0.952 109.670 108.800 -0.137 0.000 2.157 87 G HA2 -0.251 3.712 3.960 0.005 0.000 0.248 87 G HA3 -0.251 3.712 3.960 0.005 0.000 0.248 87 G C 0.596 175.279 174.900 -0.362 0.000 0.979 87 G CA -0.295 44.579 45.100 -0.376 0.000 0.650 87 G HN 0.510 nan 8.290 nan 0.000 0.529 88 G N -0.535 108.096 108.800 -0.282 0.000 2.594 88 G HA2 0.471 4.435 3.960 0.005 0.000 0.243 88 G HA3 0.471 4.435 3.960 0.005 0.000 0.243 88 G C 0.740 175.445 174.900 -0.325 0.000 1.229 88 G CA 0.152 45.045 45.100 -0.344 0.000 0.843 88 G HN 0.145 nan 8.290 nan 0.000 0.578 89 E N -0.281 119.678 120.200 -0.402 0.000 2.427 89 E HA -0.015 4.338 4.350 0.005 0.000 0.196 89 E C 1.286 177.745 176.600 -0.234 0.000 1.028 89 E CA 0.687 56.870 56.400 -0.363 0.000 0.864 89 E CB 0.262 29.614 29.700 -0.580 0.000 0.813 89 E HN 0.802 nan 8.360 nan 0.000 0.514 90 Q N -0.944 118.745 119.800 -0.186 0.000 3.177 90 Q HA 0.754 5.097 4.340 0.005 0.000 0.339 90 Q C -1.022 175.015 176.000 0.061 0.000 0.912 90 Q CA -1.174 54.611 55.803 -0.030 0.000 0.818 90 Q CB 1.558 30.323 28.738 0.044 0.000 1.448 90 Q HN -0.078 nan 8.270 nan 0.000 0.489 91 A N 0.559 123.459 122.820 0.135 0.000 2.488 91 A HA 0.741 5.064 4.320 0.005 0.000 0.298 91 A C -1.460 176.199 177.584 0.126 0.000 1.044 91 A CA -0.616 51.500 52.037 0.133 0.000 0.693 91 A CB 1.339 20.366 19.000 0.046 0.000 1.272 91 A HN 0.536 nan 8.150 nan 0.000 0.402 92 L N 1.287 122.567 121.223 0.096 0.000 2.371 92 L HA 0.619 4.962 4.340 0.005 0.000 0.262 92 L C 0.758 177.623 176.870 -0.009 0.000 1.006 92 L CA -0.932 53.903 54.840 -0.009 0.000 0.818 92 L CB 2.658 44.614 42.059 -0.172 0.000 1.354 92 L HN 0.939 nan 8.230 nan 0.000 0.415 93 T N -3.088 111.457 114.554 -0.015 0.000 2.860 93 T HA 0.066 4.419 4.350 0.005 0.000 0.299 93 T C 1.097 175.803 174.700 0.009 0.000 1.045 93 T CA -0.214 61.882 62.100 -0.006 0.000 1.071 93 T CB 1.039 69.903 68.868 -0.007 0.000 0.985 93 T HN 0.661 nan 8.240 nan 0.000 0.537 94 T N 2.136 116.698 114.554 0.014 0.000 2.665 94 T HA -0.067 4.286 4.350 0.005 0.000 0.268 94 T C 2.306 177.052 174.700 0.078 0.000 1.035 94 T CA 1.795 63.927 62.100 0.052 0.000 1.151 94 T CB -1.107 67.784 68.868 0.037 0.000 0.862 94 T HN 0.875 nan 8.240 nan 0.000 0.438 95 G N 0.732 109.549 108.800 0.028 0.000 2.440 95 G HA2 -0.244 3.719 3.960 0.005 0.000 0.218 95 G HA3 -0.244 3.719 3.960 0.005 0.000 0.218 95 G C 1.521 176.412 174.900 -0.015 0.000 1.154 95 G CA 0.703 45.805 45.100 0.002 0.000 0.767 95 G HN 0.494 nan 8.290 nan 0.000 0.552 96 Q N -1.142 118.648 119.800 -0.017 0.000 2.119 96 Q HA -0.103 4.241 4.340 0.005 0.000 0.201 96 Q C 2.215 178.167 176.000 -0.080 0.000 0.972 96 Q CA 1.241 57.012 55.803 -0.054 0.000 0.847 96 Q CB -0.258 28.440 28.738 -0.067 0.000 0.903 96 Q HN 0.671 nan 8.270 nan 0.000 0.433 97 Y N 0.995 121.181 120.300 -0.191 0.000 2.200 97 Y HA -0.228 4.325 4.550 0.005 0.000 0.290 97 Y C 1.854 177.680 175.900 -0.123 0.000 1.137 97 Y CA 1.170 59.136 58.100 -0.224 0.000 1.163 97 Y CB -0.014 38.354 38.460 -0.153 0.000 0.988 97 Y HN 0.019 nan 8.280 nan 0.000 0.518 98 I N 0.557 121.083 120.570 -0.074 0.000 2.202 98 I HA -0.266 3.907 4.170 0.005 0.000 0.242 98 I C 1.861 177.850 176.117 -0.213 0.000 1.091 98 I CA 1.538 62.735 61.300 -0.171 0.000 1.368 98 I CB -1.345 36.616 38.000 -0.064 0.000 1.058 98 I HN 0.264 nan 8.210 nan 0.000 0.410 99 D N 0.805 121.108 120.400 -0.162 0.000 2.123 99 D HA -0.192 4.451 4.640 0.005 0.000 0.196 99 D C 2.165 178.362 176.300 -0.171 0.000 0.992 99 D CA 0.963 54.866 54.000 -0.162 0.000 0.833 99 D CB -0.335 40.399 40.800 -0.111 0.000 0.954 99 D HN 0.187 nan 8.370 nan 0.000 0.455 100 L N 1.104 122.225 121.223 -0.170 0.000 2.017 100 L HA -0.126 4.217 4.340 0.005 0.000 0.208 100 L C 1.646 178.399 176.870 -0.195 0.000 1.073 100 L CA 1.670 56.431 54.840 -0.130 0.000 0.745 100 L CB -0.534 41.451 42.059 -0.123 0.000 0.894 100 L HN -0.047 nan 8.230 nan 0.000 0.432 101 N N -0.319 118.230 118.700 -0.252 0.000 2.188 101 N HA -0.154 4.589 4.740 0.005 0.000 0.184 101 N C 1.933 177.278 175.510 -0.276 0.000 1.018 101 N CA 1.303 54.182 53.050 -0.284 0.000 0.858 101 N CB -0.154 38.157 38.487 -0.293 0.000 0.989 101 N HN 0.425 nan 8.380 nan 0.000 0.426 102 R N 0.895 121.241 120.500 -0.256 0.000 2.081 102 R HA 0.014 4.357 4.340 0.005 0.000 0.235 102 R C 2.291 178.494 176.300 -0.161 0.000 1.131 102 R CA 1.232 57.189 56.100 -0.238 0.000 0.960 102 R CB -0.257 29.765 30.300 -0.463 0.000 0.856 102 R HN 0.161 nan 8.270 nan 0.000 0.436 103 A N 1.280 123.982 122.820 -0.196 0.000 1.902 103 A HA -0.122 4.202 4.320 0.005 0.000 0.217 103 A C 2.374 179.824 177.584 -0.225 0.000 1.181 103 A CA 1.665 53.607 52.037 -0.158 0.000 0.623 103 A CB -0.656 18.273 19.000 -0.119 0.000 0.818 103 A HN 0.398 nan 8.150 nan 0.000 0.443 104 A N -0.471 122.090 122.820 -0.432 0.000 1.883 104 A HA -0.045 4.278 4.320 0.005 0.000 0.217 104 A C 2.242 179.627 177.584 -0.331 0.000 1.186 104 A CA 1.891 53.557 52.037 -0.618 0.000 0.624 104 A CB -1.072 17.010 19.000 -1.531 0.000 0.822 104 A HN 0.411 nan 8.150 nan 0.000 0.444 105 V N 0.794 120.558 119.914 -0.249 0.000 2.287 105 V HA -0.288 3.836 4.120 0.005 0.000 0.248 105 V C 2.175 178.162 176.094 -0.178 0.000 1.053 105 V CA 2.438 64.641 62.300 -0.162 0.000 1.027 105 V CB -0.889 30.876 31.823 -0.096 0.000 0.646 105 V HN 0.517 nan 8.190 nan 0.000 0.447 106 D N 0.291 120.594 120.400 -0.162 0.000 2.178 106 D HA -0.130 4.514 4.640 0.005 0.000 0.201 106 D C 2.402 178.667 176.300 -0.059 0.000 0.980 106 D CA 1.648 55.576 54.000 -0.120 0.000 0.842 106 D CB -0.323 40.447 40.800 -0.051 0.000 0.948 106 D HN 0.624 nan 8.370 nan 0.000 0.472 107 S N -0.453 115.206 115.700 -0.067 0.000 2.399 107 S HA -0.057 4.416 4.470 0.005 0.000 0.231 107 S C 2.020 176.612 174.600 -0.014 0.000 1.022 107 S CA 1.510 59.690 58.200 -0.034 0.000 0.983 107 S CB -0.476 62.702 63.200 -0.037 0.000 0.803 107 S HN 0.361 nan 8.310 nan 0.000 0.480 108 G N 0.946 109.736 108.800 -0.016 0.000 2.189 108 G HA2 -0.265 3.698 3.960 0.005 0.000 0.267 108 G HA3 -0.265 3.698 3.960 0.005 0.000 0.267 108 G C 0.600 175.507 174.900 0.012 0.000 0.975 108 G CA 0.635 45.739 45.100 0.006 0.000 0.644 108 G HN 0.583 nan 8.290 nan 0.000 0.537 109 L N 0.124 121.353 121.223 0.010 0.000 2.477 109 L HA 0.338 4.681 4.340 0.005 0.000 0.220 109 L C 1.399 178.298 176.870 0.049 0.000 1.106 109 L CA 0.778 55.634 54.840 0.027 0.000 0.851 109 L CB 0.284 42.361 42.059 0.029 0.000 0.994 109 L HN 0.411 nan 8.230 nan 0.000 0.462 110 V N -4.651 115.289 119.914 0.043 0.000 2.628 110 V HA 0.389 4.512 4.120 0.005 0.000 0.306 110 V C 0.157 176.283 176.094 0.053 0.000 1.045 110 V CA -0.696 61.651 62.300 0.078 0.000 0.905 110 V CB 2.001 33.891 31.823 0.111 0.000 0.997 110 V HN -0.002 nan 8.190 nan 0.000 0.436 111 D N 3.381 123.819 120.400 0.064 0.000 2.271 111 D HA 0.219 4.862 4.640 0.005 0.000 0.206 111 D C 0.364 176.659 176.300 -0.009 0.000 0.967 111 D CA 1.382 55.403 54.000 0.035 0.000 0.867 111 D CB 0.483 41.309 40.800 0.043 0.000 0.960 111 D HN 0.612 nan 8.370 nan 0.000 0.509 112 M N 0.296 119.912 119.600 0.028 0.000 2.520 112 M HA 0.390 4.873 4.480 0.005 0.000 0.280 112 M C -1.161 175.193 176.300 0.090 0.000 1.232 112 M CA -0.777 54.531 55.300 0.012 0.000 0.892 112 M CB 3.500 36.106 32.600 0.009 0.000 1.728 112 M HN -0.223 nan 8.290 nan 0.000 0.475 113 I N -2.215 118.401 120.570 0.078 0.000 2.740 113 I HA 0.660 4.833 4.170 0.005 0.000 0.303 113 I C -1.196 175.002 176.117 0.134 0.000 1.044 113 I CA -0.643 60.743 61.300 0.143 0.000 1.064 113 I CB 2.042 40.092 38.000 0.084 0.000 1.249 113 I HN 0.546 nan 8.210 nan 0.000 0.433 114 D N 4.804 125.314 120.400 0.182 0.000 2.233 114 D HA 0.449 5.092 4.640 0.005 0.000 0.240 114 D C -1.650 174.767 176.300 0.196 0.000 1.074 114 D CA -0.245 53.863 54.000 0.181 0.000 0.838 114 D CB 2.109 43.031 40.800 0.202 0.000 1.124 114 D HN 0.517 nan 8.370 nan 0.000 0.475 115 L N 3.540 124.873 121.223 0.182 0.000 2.376 115 L HA 0.329 4.672 4.340 0.005 0.000 0.275 115 L C -0.455 176.550 176.870 0.224 0.000 0.987 115 L CA -0.523 54.452 54.840 0.226 0.000 0.828 115 L CB 1.841 43.974 42.059 0.123 0.000 1.249 115 L HN 0.317 nan 8.230 nan 0.000 0.409 116 E N 3.601 123.981 120.200 0.299 0.000 2.324 116 E HA 0.014 4.367 4.350 0.005 0.000 0.271 116 E C 0.788 177.440 176.600 0.087 0.000 1.028 116 E CA -0.226 56.285 56.400 0.185 0.000 0.890 116 E CB 1.273 31.070 29.700 0.162 0.000 1.004 116 E HN 0.617 nan 8.360 nan 0.000 0.431 117 L N 4.164 125.375 121.223 -0.021 0.000 2.021 117 L HA -0.222 4.121 4.340 0.005 0.000 0.215 117 L C 0.999 177.696 176.870 -0.288 0.000 1.074 117 L CA 1.932 56.634 54.840 -0.230 0.000 0.760 117 L CB -0.244 41.538 42.059 -0.463 0.000 0.889 117 L HN 0.549 nan 8.230 nan 0.000 0.433 118 F N -0.587 119.384 119.950 0.036 0.000 2.701 118 F HA 0.148 4.678 4.527 0.005 0.000 0.295 118 F C 1.957 177.760 175.800 0.005 0.000 1.165 118 F CA 0.293 58.304 58.000 0.019 0.000 1.399 118 F CB -1.037 37.971 39.000 0.014 0.000 0.996 118 F HN -0.032 nan 8.300 nan 0.000 0.513 119 T N -0.507 114.118 114.554 0.119 0.000 2.857 119 T HA 0.232 4.585 4.350 0.005 0.000 0.266 119 T C 1.027 175.776 174.700 0.083 0.000 1.048 119 T CA 1.285 63.431 62.100 0.075 0.000 1.139 119 T CB -0.311 68.637 68.868 0.134 0.000 0.874 119 T HN 0.442 nan 8.240 nan 0.000 0.455 120 G N 0.522 109.373 108.800 0.086 0.000 2.542 120 G HA2 0.108 4.071 3.960 0.005 0.000 0.391 120 G HA3 0.108 4.071 3.960 0.005 0.000 0.391 120 G C -0.444 174.486 174.900 0.050 0.000 1.551 120 G CA -0.558 44.584 45.100 0.070 0.000 0.946 120 G HN -0.038 nan 8.290 nan 0.000 0.662 121 D N 0.798 121.222 120.400 0.039 0.000 2.123 121 D HA -0.054 4.589 4.640 0.005 0.000 0.196 121 D C 1.949 178.262 176.300 0.022 0.000 0.992 121 D CA 1.590 55.604 54.000 0.022 0.000 0.833 121 D CB 0.232 41.043 40.800 0.018 0.000 0.954 121 D HN 0.458 nan 8.370 nan 0.000 0.455 122 D N 0.265 120.680 120.400 0.025 0.000 2.097 122 D HA -0.115 4.529 4.640 0.005 0.000 0.195 122 D C 2.006 178.318 176.300 0.021 0.000 0.989 122 D CA 0.896 54.908 54.000 0.021 0.000 0.827 122 D CB -0.231 40.580 40.800 0.019 0.000 0.966 122 D HN 0.229 nan 8.370 nan 0.000 0.456 123 E N 0.075 120.292 120.200 0.028 0.000 2.072 123 E HA -0.085 4.268 4.350 0.005 0.000 0.191 123 E C 2.281 178.901 176.600 0.033 0.000 0.985 123 E CA 0.317 56.736 56.400 0.031 0.000 0.801 123 E CB -0.176 29.558 29.700 0.056 0.000 0.750 123 E HN 0.058 nan 8.360 nan 0.000 0.452 124 V N 1.147 121.085 119.914 0.041 0.000 2.295 124 V HA -0.289 3.834 4.120 0.005 0.000 0.246 124 V C 1.965 178.066 176.094 0.011 0.000 1.049 124 V CA 1.892 64.212 62.300 0.033 0.000 1.024 124 V CB -0.389 31.449 31.823 0.025 0.000 0.648 124 V HN 0.210 nan 8.190 nan 0.000 0.447 125 K N 0.363 120.771 120.400 0.013 0.000 2.032 125 K HA -0.173 4.150 4.320 0.005 0.000 0.209 125 K C 2.300 178.909 176.600 0.016 0.000 1.048 125 K CA 1.615 57.910 56.287 0.013 0.000 0.927 125 K CB -0.490 32.021 32.500 0.019 0.000 0.712 125 K HN 0.476 nan 8.250 nan 0.000 0.441 126 A N 0.880 123.709 122.820 0.016 0.000 1.902 126 A HA -0.152 4.171 4.320 0.005 0.000 0.217 126 A C 2.202 179.803 177.584 0.029 0.000 1.181 126 A CA 2.071 54.121 52.037 0.021 0.000 0.623 126 A CB -0.892 18.109 19.000 0.002 0.000 0.818 126 A HN 0.285 nan 8.150 nan 0.000 0.443 127 T N -0.582 113.972 114.554 -0.000 0.000 2.904 127 T HA -0.040 4.313 4.350 0.005 0.000 0.267 127 T C 1.845 176.537 174.700 -0.014 0.000 1.059 127 T CA 1.237 63.334 62.100 -0.005 0.000 1.137 127 T CB -0.281 68.561 68.868 -0.044 0.000 0.879 127 T HN 0.143 nan 8.240 nan 0.000 0.467 128 V N 1.714 121.588 119.914 -0.067 0.000 2.295 128 V HA -0.106 4.017 4.120 0.005 0.000 0.246 128 V C 2.891 178.824 176.094 -0.268 0.000 1.049 128 V CA 2.022 64.186 62.300 -0.225 0.000 1.024 128 V CB -1.392 30.323 31.823 -0.180 0.000 0.648 128 V HN 0.580 nan 8.190 nan 0.000 0.447 129 G N -1.542 107.228 108.800 -0.050 0.000 2.446 129 G HA2 -0.351 3.612 3.960 0.005 0.000 0.217 129 G HA3 -0.351 3.612 3.960 0.005 0.000 0.217 129 G C 1.575 176.543 174.900 0.113 0.000 1.168 129 G CA 1.277 46.408 45.100 0.052 0.000 0.771 129 G HN 0.533 nan 8.290 nan 0.000 0.551 130 Y N 1.907 122.212 120.300 0.008 0.000 2.145 130 Y HA 0.003 4.556 4.550 0.005 0.000 0.286 130 Y C 3.013 178.987 175.900 0.125 0.000 1.145 130 Y CA 1.496 59.640 58.100 0.073 0.000 1.148 130 Y CB -0.412 38.045 38.460 -0.005 0.000 0.981 130 Y HN 0.261 nan 8.280 nan 0.000 0.507 131 A N -0.415 122.475 122.820 0.117 0.000 1.883 131 A HA -0.275 4.048 4.320 0.005 0.000 0.217 131 A C 1.953 179.629 177.584 0.154 0.000 1.186 131 A CA 2.188 54.258 52.037 0.056 0.000 0.624 131 A CB -1.379 17.606 19.000 -0.025 0.000 0.822 131 A HN 0.756 nan 8.150 nan 0.000 0.444 132 H N -0.974 118.164 119.070 0.113 0.000 2.387 132 H HA -0.121 4.438 4.556 0.005 0.000 0.299 132 H C 2.313 177.663 175.328 0.036 0.000 1.090 132 H CA 1.272 57.389 56.048 0.115 0.000 1.332 132 H CB -0.003 29.820 29.762 0.101 0.000 1.386 132 H HN 0.617 nan 8.280 nan 0.000 0.516 133 Q N -0.012 119.856 119.800 0.114 0.000 2.291 133 Q HA -0.137 4.206 4.340 0.005 0.000 0.206 133 Q C 0.736 176.586 176.000 -0.250 0.000 0.976 133 Q CA 1.143 56.898 55.803 -0.080 0.000 0.875 133 Q CB 0.183 28.837 28.738 -0.140 0.000 0.927 133 Q HN 0.655 nan 8.270 nan 0.000 0.450 134 H N -0.180 118.814 119.070 -0.127 0.000 2.487 134 H HA 0.186 4.745 4.556 0.005 0.000 0.290 134 H C -0.460 174.854 175.328 -0.024 0.000 1.081 134 H CA -0.346 55.628 56.048 -0.123 0.000 1.116 134 H CB 0.303 29.938 29.762 -0.212 0.000 1.560 134 H HN 0.150 nan 8.280 nan 0.000 0.548 135 N N 0.261 119.030 118.700 0.116 0.000 2.721 135 N HA -0.157 4.586 4.740 0.005 0.000 0.249 135 N C -0.937 174.765 175.510 0.321 0.000 1.072 135 N CA 0.581 53.743 53.050 0.186 0.000 0.710 135 N CB -1.413 37.092 38.487 0.031 0.000 0.993 135 N HN 0.135 nan 8.380 nan 0.000 0.547 136 V N 0.163 120.241 119.914 0.273 0.000 2.398 136 V HA 0.683 4.806 4.120 0.005 0.000 0.286 136 V C 0.812 176.918 176.094 0.021 0.000 1.026 136 V CA -0.854 61.512 62.300 0.110 0.000 0.868 136 V CB 1.777 33.632 31.823 0.052 0.000 0.982 136 V HN 0.386 nan 8.190 nan 0.000 0.443 137 A N 4.832 127.425 122.820 -0.379 0.000 2.332 137 A HA 0.727 5.050 4.320 0.005 0.000 0.258 137 A C -0.403 177.108 177.584 -0.122 0.000 1.087 137 A CA -0.329 51.397 52.037 -0.518 0.000 0.802 137 A CB 0.797 19.283 19.000 -0.857 0.000 1.042 137 A HN 0.709 nan 8.150 nan 0.000 0.489 138 V N 2.842 122.753 119.914 -0.005 0.000 2.444 138 V HA 0.303 4.426 4.120 0.005 0.000 0.294 138 V C -0.282 175.839 176.094 0.046 0.000 1.022 138 V CA -0.180 62.135 62.300 0.025 0.000 0.850 138 V CB 1.324 33.151 31.823 0.007 0.000 0.992 138 V HN 0.702 nan 8.190 nan 0.000 0.426 139 I N 5.396 126.001 120.570 0.058 0.000 2.304 139 I HA 0.388 4.561 4.170 0.005 0.000 0.291 139 I C 0.020 176.189 176.117 0.087 0.000 1.018 139 I CA -0.052 61.295 61.300 0.078 0.000 1.260 139 I CB 1.304 39.367 38.000 0.105 0.000 1.390 139 I HN 0.573 nan 8.210 nan 0.000 0.475 140 M N 7.073 126.713 119.600 0.067 0.000 2.209 140 M HA 0.338 4.821 4.480 0.005 0.000 0.355 140 M C -0.171 176.153 176.300 0.040 0.000 1.171 140 M CA -0.064 55.269 55.300 0.055 0.000 1.069 140 M CB 1.064 33.678 32.600 0.022 0.000 1.622 140 M HN 0.692 nan 8.290 nan 0.000 0.459 141 S N 4.196 119.930 115.700 0.057 0.000 2.634 141 S HA 0.682 5.155 4.470 0.005 0.000 0.296 141 S C -1.112 173.468 174.600 -0.032 0.000 1.104 141 S CA -0.939 57.264 58.200 0.006 0.000 0.920 141 S CB 1.968 65.252 63.200 0.140 0.000 1.111 141 S HN 0.861 nan 8.310 nan 0.000 0.493 142 N N 0.372 118.927 118.700 -0.242 0.000 2.371 142 N HA 0.340 5.083 4.740 0.005 0.000 0.280 142 N C -2.218 173.002 175.510 -0.483 0.000 1.084 142 N CA -0.286 52.681 53.050 -0.137 0.000 0.892 142 N CB 1.736 40.212 38.487 -0.019 0.000 1.653 142 N HN 0.856 nan 8.380 nan 0.000 0.480 143 H N 0.287 119.365 119.070 0.013 0.000 2.768 143 H HA 0.399 4.958 4.556 0.005 0.000 0.371 143 H C -1.288 173.981 175.328 -0.098 0.000 1.151 143 H CA -0.596 55.377 56.048 -0.125 0.000 1.165 143 H CB 2.058 31.753 29.762 -0.113 0.000 1.722 143 H HN 0.344 nan 8.280 nan 0.000 0.543 144 D N 2.222 122.542 120.400 -0.133 0.000 2.476 144 D HA 0.114 4.757 4.640 0.005 0.000 0.251 144 D C -0.476 175.682 176.300 -0.237 0.000 1.291 144 D CA -0.423 53.536 54.000 -0.069 0.000 0.939 144 D CB 0.538 41.322 40.800 -0.026 0.000 1.221 144 D HN 0.414 nan 8.370 nan 0.000 0.567 145 F N 1.503 121.326 119.950 -0.211 0.000 2.811 145 F HA 0.121 4.651 4.527 0.005 0.000 0.301 145 F C 1.375 176.765 175.800 -0.683 0.000 1.151 145 F CA 0.533 58.256 58.000 -0.463 0.000 1.412 145 F CB 0.324 38.980 39.000 -0.573 0.000 1.113 145 F HN 0.499 nan 8.300 nan 0.000 0.579 146 H N -1.321 117.814 119.070 0.110 0.000 3.255 146 H HA 0.233 4.792 4.556 0.005 0.000 0.256 146 H C 0.174 175.516 175.328 0.023 0.000 1.049 146 H CA -0.180 55.907 56.048 0.064 0.000 1.202 146 H CB 0.553 30.350 29.762 0.057 0.000 1.497 146 H HN 0.020 nan 8.280 nan 0.000 0.503 147 K N -0.720 119.722 120.400 0.070 0.000 2.615 147 K HA 0.436 4.759 4.320 0.005 0.000 0.291 147 K C -1.488 175.108 176.600 -0.006 0.000 1.017 147 K CA -0.935 55.372 56.287 0.034 0.000 0.882 147 K CB 1.593 34.120 32.500 0.045 0.000 1.522 147 K HN -0.205 nan 8.250 nan 0.000 0.412 148 T N 2.929 117.477 114.554 -0.010 0.000 2.756 148 T HA 0.385 4.738 4.350 0.005 0.000 0.290 148 T C -2.470 172.223 174.700 -0.011 0.000 0.985 148 T CA -1.215 60.872 62.100 -0.022 0.000 0.955 148 T CB 1.156 70.008 68.868 -0.027 0.000 0.930 148 T HN 0.388 nan 8.240 nan 0.000 0.451 149 P HA 0.356 nan 4.420 nan 0.000 0.271 149 P C -0.406 176.892 177.300 -0.003 0.000 1.244 149 P CA -0.613 62.486 63.100 -0.002 0.000 0.793 149 P CB 0.357 32.060 31.700 0.006 0.000 0.984 150 A N 0.837 123.658 122.820 0.001 0.000 2.466 150 A HA 0.348 4.672 4.320 0.005 0.000 0.238 150 A C 1.679 179.265 177.584 0.002 0.000 1.074 150 A CA 0.403 52.441 52.037 0.001 0.000 0.774 150 A CB -0.604 18.398 19.000 0.004 0.000 1.015 150 A HN 0.593 nan 8.150 nan 0.000 0.498 151 A N 0.807 123.628 122.820 0.001 0.000 1.917 151 A HA -0.196 4.128 4.320 0.005 0.000 0.219 151 A C 1.839 179.433 177.584 0.016 0.000 1.182 151 A CA 2.064 54.105 52.037 0.005 0.000 0.633 151 A CB -0.715 18.288 19.000 0.005 0.000 0.819 151 A HN 0.941 nan 8.150 nan 0.000 0.448 152 E N -1.005 119.206 120.200 0.018 0.000 2.097 152 E HA -0.257 4.096 4.350 0.005 0.000 0.196 152 E C 2.096 178.702 176.600 0.010 0.000 1.000 152 E CA 1.493 57.905 56.400 0.020 0.000 0.804 152 E CB -0.117 29.593 29.700 0.017 0.000 0.740 152 E HN 0.840 nan 8.360 nan 0.000 0.454 153 E N 0.488 120.696 120.200 0.012 0.000 2.107 153 E HA -0.152 4.201 4.350 0.005 0.000 0.191 153 E C 2.097 178.708 176.600 0.019 0.000 0.982 153 E CA 0.531 56.942 56.400 0.018 0.000 0.809 153 E CB 0.039 29.753 29.700 0.023 0.000 0.756 153 E HN 0.213 nan 8.360 nan 0.000 0.459 154 I N 0.403 120.980 120.570 0.012 0.000 2.179 154 I HA -0.268 3.905 4.170 0.005 0.000 0.242 154 I C 2.340 178.459 176.117 0.003 0.000 1.088 154 I CA 0.766 62.070 61.300 0.006 0.000 1.357 154 I CB -0.230 37.769 38.000 -0.001 0.000 1.051 154 I HN 0.064 nan 8.210 nan 0.000 0.409 155 V N 0.467 120.386 119.914 0.008 0.000 2.295 155 V HA -0.342 3.781 4.120 0.005 0.000 0.246 155 V C 2.501 178.562 176.094 -0.055 0.000 1.049 155 V CA 2.120 64.422 62.300 0.004 0.000 1.024 155 V CB -0.769 31.081 31.823 0.043 0.000 0.648 155 V HN 0.516 nan 8.190 nan 0.000 0.447 156 Q N -0.124 119.643 119.800 -0.055 0.000 2.096 156 Q HA -0.250 4.093 4.340 0.005 0.000 0.204 156 Q C 2.495 178.460 176.000 -0.058 0.000 0.982 156 Q CA 1.895 57.655 55.803 -0.072 0.000 0.850 156 Q CB -0.054 28.665 28.738 -0.032 0.000 0.901 156 Q HN 0.578 nan 8.270 nan 0.000 0.422 157 R N -0.154 120.330 120.500 -0.026 0.000 2.081 157 R HA -0.114 4.229 4.340 0.005 0.000 0.235 157 R C 2.448 178.706 176.300 -0.070 0.000 1.131 157 R CA 1.394 57.466 56.100 -0.046 0.000 0.960 157 R CB -0.324 29.975 30.300 -0.001 0.000 0.856 157 R HN 0.309 nan 8.270 nan 0.000 0.436 158 L N 0.228 121.424 121.223 -0.045 0.000 2.046 158 L HA -0.161 4.182 4.340 0.005 0.000 0.208 158 L C 2.585 179.433 176.870 -0.037 0.000 1.077 158 L CA 1.404 56.226 54.840 -0.030 0.000 0.747 158 L CB -0.344 41.716 42.059 0.001 0.000 0.896 158 L HN 0.155 nan 8.230 nan 0.000 0.432 159 R N -0.017 120.441 120.500 -0.070 0.000 2.075 159 R HA -0.187 4.156 4.340 0.005 0.000 0.232 159 R C 2.299 178.554 176.300 -0.075 0.000 1.126 159 R CA 1.210 57.253 56.100 -0.095 0.000 0.963 159 R CB -0.247 29.921 30.300 -0.219 0.000 0.858 159 R HN 0.082 nan 8.270 nan 0.000 0.435 160 K N 1.124 121.473 120.400 -0.085 0.000 2.057 160 K HA -0.060 4.263 4.320 0.005 0.000 0.207 160 K C 1.956 178.511 176.600 -0.075 0.000 1.049 160 K CA 1.488 57.725 56.287 -0.083 0.000 0.931 160 K CB -0.086 32.347 32.500 -0.112 0.000 0.714 160 K HN 0.051 nan 8.250 nan 0.000 0.440 161 M N 0.075 119.628 119.600 -0.077 0.000 2.108 161 M HA -0.232 4.251 4.480 0.005 0.000 0.261 161 M C 2.449 178.744 176.300 -0.009 0.000 1.066 161 M CA 1.939 57.208 55.300 -0.051 0.000 1.107 161 M CB -0.303 32.270 32.600 -0.044 0.000 1.356 161 M HN 0.304 nan 8.290 nan 0.000 0.406 162 Q N 0.499 120.298 119.800 -0.001 0.000 2.124 162 Q HA -0.235 4.108 4.340 0.005 0.000 0.202 162 Q C 1.876 177.891 176.000 0.026 0.000 0.977 162 Q CA 1.686 57.504 55.803 0.025 0.000 0.850 162 Q CB -0.015 28.741 28.738 0.031 0.000 0.901 162 Q HN 0.543 nan 8.270 nan 0.000 0.429 163 E N -0.028 120.175 120.200 0.005 0.000 2.150 163 E HA -0.160 4.193 4.350 0.005 0.000 0.193 163 E C 1.571 178.180 176.600 0.015 0.000 0.985 163 E CA 0.734 57.138 56.400 0.007 0.000 0.814 163 E CB 0.003 29.695 29.700 -0.012 0.000 0.752 163 E HN 0.432 nan 8.360 nan 0.000 0.466 164 L N -0.537 120.690 121.223 0.007 0.000 2.599 164 L HA 0.157 4.500 4.340 0.005 0.000 0.230 164 L C 1.372 178.267 176.870 0.041 0.000 1.141 164 L CA 0.494 55.342 54.840 0.012 0.000 0.877 164 L CB 0.174 42.225 42.059 -0.014 0.000 1.009 164 L HN 0.443 nan 8.230 nan 0.000 0.447 165 G N -0.200 108.642 108.800 0.069 0.000 2.157 165 G HA2 -0.253 3.710 3.960 0.005 0.000 0.239 165 G HA3 -0.253 3.710 3.960 0.005 0.000 0.239 165 G C 0.453 175.460 174.900 0.178 0.000 0.982 165 G CA -0.107 45.077 45.100 0.140 0.000 0.650 165 G HN 0.485 nan 8.290 nan 0.000 0.527 166 A N 0.285 123.167 122.820 0.102 0.000 2.565 166 A HA 0.413 4.736 4.320 0.005 0.000 0.237 166 A C 1.346 179.012 177.584 0.137 0.000 1.053 166 A CA 1.130 53.229 52.037 0.102 0.000 0.755 166 A CB 0.246 19.280 19.000 0.056 0.000 0.980 166 A HN 0.325 nan 8.150 nan 0.000 0.506 167 D N 1.060 121.555 120.400 0.157 0.000 2.149 167 D HA 0.022 4.665 4.640 0.005 0.000 0.201 167 D C 0.203 176.555 176.300 0.088 0.000 0.972 167 D CA 1.517 55.597 54.000 0.134 0.000 0.835 167 D CB 0.129 40.997 40.800 0.112 0.000 0.966 167 D HN 0.581 nan 8.370 nan 0.000 0.476 168 I N 1.428 122.041 120.570 0.071 0.000 2.540 168 I HA 0.196 4.369 4.170 0.005 0.000 0.280 168 I C -2.722 173.429 176.117 0.056 0.000 1.083 168 I CA -2.005 59.332 61.300 0.061 0.000 1.080 168 I CB 2.761 40.794 38.000 0.055 0.000 1.205 168 I HN -0.400 nan 8.210 nan 0.000 0.459 169 P HA 0.139 nan 4.420 nan 0.000 0.271 169 P C -0.978 176.340 177.300 0.029 0.000 1.216 169 P CA -0.205 62.912 63.100 0.029 0.000 0.776 169 P CB 0.646 32.359 31.700 0.022 0.000 0.881 170 K N 3.513 123.919 120.400 0.009 0.000 2.482 170 K HA 0.656 4.979 4.320 0.005 0.000 0.251 170 K C -1.810 174.737 176.600 -0.089 0.000 0.936 170 K CA -0.752 55.536 56.287 0.001 0.000 0.791 170 K CB 1.513 34.048 32.500 0.058 0.000 1.213 170 K HN 0.410 nan 8.250 nan 0.000 0.428 171 I N 2.499 123.008 120.570 -0.103 0.000 2.686 171 I HA 0.641 4.814 4.170 0.005 0.000 0.295 171 I C -1.788 174.211 176.117 -0.196 0.000 1.114 171 I CA -0.570 60.620 61.300 -0.182 0.000 1.038 171 I CB 2.162 40.099 38.000 -0.105 0.000 1.238 171 I HN 0.837 nan 8.210 nan 0.000 0.420 172 A N 7.312 129.949 122.820 -0.306 0.000 2.359 172 A HA 0.769 5.092 4.320 0.005 0.000 0.303 172 A C -1.287 176.128 177.584 -0.281 0.000 1.066 172 A CA -0.464 51.414 52.037 -0.265 0.000 0.730 172 A CB 1.489 20.321 19.000 -0.280 0.000 1.211 172 A HN 0.813 nan 8.150 nan 0.000 0.439 173 V N 0.008 119.792 119.914 -0.216 0.000 3.040 173 V HA 0.899 5.022 4.120 0.005 0.000 0.312 173 V C -0.537 175.450 176.094 -0.178 0.000 1.115 173 V CA -1.017 61.167 62.300 -0.193 0.000 0.998 173 V CB 1.877 33.633 31.823 -0.112 0.000 1.042 173 V HN 1.011 nan 8.190 nan 0.000 0.433 174 M N 5.266 124.774 119.600 -0.154 0.000 2.129 174 M HA 0.675 5.159 4.480 0.005 0.000 0.348 174 M C -2.763 173.506 176.300 -0.052 0.000 1.116 174 M CA -2.399 52.838 55.300 -0.105 0.000 1.022 174 M CB 1.578 34.120 32.600 -0.098 0.000 1.599 174 M HN 0.610 nan 8.290 nan 0.000 0.449 175 P HA 0.189 nan 4.420 nan 0.000 0.280 175 P C -1.040 176.256 177.300 -0.006 0.000 1.244 175 P CA 0.027 63.114 63.100 -0.023 0.000 0.784 175 P CB 0.798 32.484 31.700 -0.024 0.000 0.913 176 Q N 0.455 120.254 119.800 -0.000 0.000 2.352 176 Q HA 0.113 4.456 4.340 0.005 0.000 0.212 176 Q C 0.584 176.587 176.000 0.004 0.000 0.888 176 Q CA 0.609 56.417 55.803 0.009 0.000 0.934 176 Q CB 0.509 29.256 28.738 0.014 0.000 1.093 176 Q HN 0.633 nan 8.270 nan 0.000 0.523 177 T N -4.076 110.477 114.554 -0.002 0.000 2.841 177 T HA 0.347 4.700 4.350 0.005 0.000 0.296 177 T C 0.205 174.899 174.700 -0.009 0.000 1.166 177 T CA -0.893 61.205 62.100 -0.004 0.000 1.007 177 T CB 1.763 70.628 68.868 -0.004 0.000 1.253 177 T HN -0.182 nan 8.240 nan 0.000 0.511 178 K N 0.263 120.658 120.400 -0.009 0.000 2.148 178 K HA 0.064 4.387 4.320 0.005 0.000 0.204 178 K C 2.478 179.066 176.600 -0.020 0.000 1.050 178 K CA 1.261 57.540 56.287 -0.013 0.000 0.942 178 K CB -0.490 32.005 32.500 -0.009 0.000 0.724 178 K HN 0.677 nan 8.250 nan 0.000 0.446 179 A N 1.817 124.626 122.820 -0.018 0.000 1.933 179 A HA -0.216 4.107 4.320 0.005 0.000 0.218 179 A C 1.508 179.074 177.584 -0.030 0.000 1.175 179 A CA 1.847 53.870 52.037 -0.023 0.000 0.628 179 A CB -0.389 18.601 19.000 -0.017 0.000 0.814 179 A HN 0.172 nan 8.150 nan 0.000 0.444 180 D N -0.227 120.158 120.400 -0.025 0.000 2.182 180 D HA -0.111 4.532 4.640 0.005 0.000 0.201 180 D C 2.018 178.293 176.300 -0.041 0.000 0.986 180 D CA 1.377 55.359 54.000 -0.029 0.000 0.847 180 D CB -0.309 40.477 40.800 -0.022 0.000 0.942 180 D HN 0.257 nan 8.370 nan 0.000 0.467 181 V N 0.871 120.760 119.914 -0.042 0.000 2.358 181 V HA -0.203 3.920 4.120 0.005 0.000 0.246 181 V C 2.592 178.638 176.094 -0.081 0.000 1.047 181 V CA 1.091 63.359 62.300 -0.054 0.000 1.035 181 V CB -0.448 31.348 31.823 -0.045 0.000 0.658 181 V HN 0.202 nan 8.190 nan 0.000 0.452 182 L N -0.359 120.815 121.223 -0.081 0.000 2.141 182 L HA -0.138 4.205 4.340 0.005 0.000 0.209 182 L C 2.605 179.412 176.870 -0.104 0.000 1.094 182 L CA 1.646 56.418 54.840 -0.113 0.000 0.763 182 L CB -1.080 40.925 42.059 -0.090 0.000 0.908 182 L HN 0.329 nan 8.230 nan 0.000 0.437 183 T N 0.529 115.042 114.554 -0.068 0.000 2.746 183 T HA -0.180 4.173 4.350 0.005 0.000 0.267 183 T C 1.916 176.582 174.700 -0.057 0.000 1.039 183 T CA 1.129 63.197 62.100 -0.052 0.000 1.142 183 T CB -0.187 68.660 68.868 -0.035 0.000 0.866 183 T HN 0.181 nan 8.240 nan 0.000 0.444 184 L N 1.028 122.212 121.223 -0.064 0.000 2.046 184 L HA -0.015 4.328 4.340 0.005 0.000 0.208 184 L C 2.179 179.002 176.870 -0.078 0.000 1.077 184 L CA 1.778 56.582 54.840 -0.060 0.000 0.747 184 L CB -1.003 41.020 42.059 -0.059 0.000 0.896 184 L HN 0.339 nan 8.230 nan 0.000 0.432 185 L N -0.581 120.559 121.223 -0.138 0.000 2.093 185 L HA -0.196 4.147 4.340 0.005 0.000 0.208 185 L C 2.481 179.242 176.870 -0.181 0.000 1.085 185 L CA 1.523 56.223 54.840 -0.234 0.000 0.755 185 L CB -0.947 40.820 42.059 -0.487 0.000 0.904 185 L HN 0.242 nan 8.230 nan 0.000 0.435 186 T N 0.010 114.483 114.554 -0.135 0.000 2.708 186 T HA -0.172 4.181 4.350 0.005 0.000 0.266 186 T C 2.030 176.722 174.700 -0.014 0.000 1.037 186 T CA 1.418 63.477 62.100 -0.067 0.000 1.146 186 T CB -0.199 68.639 68.868 -0.050 0.000 0.865 186 T HN 0.451 nan 8.240 nan 0.000 0.435 187 A N 1.158 123.971 122.820 -0.011 0.000 1.933 187 A HA -0.125 4.198 4.320 0.005 0.000 0.218 187 A C 2.531 180.138 177.584 0.038 0.000 1.175 187 A CA 2.082 54.130 52.037 0.019 0.000 0.628 187 A CB -1.190 17.815 19.000 0.009 0.000 0.814 187 A HN 0.491 nan 8.150 nan 0.000 0.444 188 T N -0.316 114.253 114.554 0.025 0.000 2.708 188 T HA -0.130 4.223 4.350 0.005 0.000 0.266 188 T C 1.893 176.644 174.700 0.084 0.000 1.037 188 T CA 1.641 63.774 62.100 0.055 0.000 1.146 188 T CB -0.515 68.387 68.868 0.057 0.000 0.865 188 T HN 0.158 nan 8.240 nan 0.000 0.435 189 V N 1.572 121.540 119.914 0.090 0.000 2.261 189 V HA -0.196 3.927 4.120 0.005 0.000 0.246 189 V C 2.537 178.677 176.094 0.075 0.000 1.047 189 V CA 1.773 64.142 62.300 0.115 0.000 1.015 189 V CB -0.643 31.262 31.823 0.138 0.000 0.642 189 V HN 0.544 nan 8.190 nan 0.000 0.446 190 E N -0.581 119.659 120.200 0.066 0.000 2.058 190 E HA -0.313 4.040 4.350 0.005 0.000 0.194 190 E C 2.109 178.768 176.600 0.097 0.000 0.997 190 E CA 1.860 58.299 56.400 0.065 0.000 0.801 190 E CB -0.276 29.477 29.700 0.087 0.000 0.746 190 E HN 0.490 nan 8.360 nan 0.000 0.450 191 M N 0.912 120.597 119.600 0.141 0.000 2.086 191 M HA -0.195 4.288 4.480 0.005 0.000 0.261 191 M C 2.194 178.574 176.300 0.133 0.000 1.067 191 M CA 1.674 57.095 55.300 0.201 0.000 1.116 191 M CB -0.150 32.535 32.600 0.142 0.000 1.348 191 M HN -0.089 nan 8.290 nan 0.000 0.407 192 Q N 0.317 120.170 119.800 0.088 0.000 2.119 192 Q HA -0.180 4.163 4.340 0.005 0.000 0.201 192 Q C 1.853 177.872 176.000 0.031 0.000 0.972 192 Q CA 2.025 57.868 55.803 0.066 0.000 0.847 192 Q CB -0.205 28.575 28.738 0.069 0.000 0.903 192 Q HN 0.736 nan 8.270 nan 0.000 0.433 193 E N -0.616 119.589 120.200 0.008 0.000 2.076 193 E HA -0.073 4.280 4.350 0.005 0.000 0.190 193 E C 2.142 178.679 176.600 -0.105 0.000 0.979 193 E CA 0.520 56.901 56.400 -0.032 0.000 0.807 193 E CB 0.138 29.824 29.700 -0.023 0.000 0.761 193 E HN 0.259 nan 8.360 nan 0.000 0.454 194 R N -0.710 119.665 120.500 -0.208 0.000 2.156 194 R HA 0.048 4.391 4.340 0.005 0.000 0.207 194 R C 1.108 177.029 176.300 -0.633 0.000 1.040 194 R CA 0.811 56.602 56.100 -0.515 0.000 1.013 194 R CB 0.303 30.085 30.300 -0.863 0.000 0.931 194 R HN 0.237 nan 8.270 nan 0.000 0.465 195 Y N -0.496 119.817 120.300 0.021 0.000 2.494 195 Y HA 0.397 4.950 4.550 0.005 0.000 0.271 195 Y C 0.702 176.615 175.900 0.022 0.000 1.113 195 Y CA -0.716 57.396 58.100 0.020 0.000 1.240 195 Y CB 0.167 38.638 38.460 0.018 0.000 1.268 195 Y HN -0.112 nan 8.280 nan 0.000 0.510 196 A N 1.627 124.540 122.820 0.156 0.000 2.477 196 A HA 0.289 4.613 4.320 0.005 0.000 0.246 196 A C 0.167 177.797 177.584 0.076 0.000 1.078 196 A CA 0.491 52.593 52.037 0.108 0.000 0.770 196 A CB -0.203 18.849 19.000 0.087 0.000 1.011 196 A HN 0.427 nan 8.150 nan 0.000 0.494 197 D N 0.898 121.341 120.400 0.072 0.000 2.571 197 D HA 0.185 4.829 4.640 0.005 0.000 0.239 197 D C 0.225 176.558 176.300 0.055 0.000 1.267 197 D CA -0.256 53.777 54.000 0.056 0.000 0.823 197 D CB -0.092 40.740 40.800 0.054 0.000 1.056 197 D HN 0.719 nan 8.370 nan 0.000 0.494 198 R N -1.941 118.595 120.500 0.060 0.000 2.741 198 R HA 0.568 4.911 4.340 0.005 0.000 0.274 198 R C -3.396 172.940 176.300 0.060 0.000 1.029 198 R CA -1.553 54.585 56.100 0.062 0.000 0.880 198 R CB -0.129 30.213 30.300 0.070 0.000 1.264 198 R HN -0.292 nan 8.270 nan 0.000 0.465 199 P HA 0.223 nan 4.420 nan 0.000 0.271 199 P C -0.516 176.818 177.300 0.057 0.000 1.218 199 P CA -0.341 62.791 63.100 0.055 0.000 0.780 199 P CB 0.477 32.208 31.700 0.051 0.000 0.901 200 I N -0.799 119.805 120.570 0.056 0.000 2.740 200 I HA 0.636 4.809 4.170 0.005 0.000 0.303 200 I C -1.007 175.145 176.117 0.059 0.000 1.044 200 I CA -1.356 59.977 61.300 0.056 0.000 1.064 200 I CB 2.160 40.194 38.000 0.057 0.000 1.249 200 I HN 0.102 nan 8.210 nan 0.000 0.433 201 I N 3.956 124.564 120.570 0.062 0.000 2.418 201 I HA 0.458 4.631 4.170 0.005 0.000 0.287 201 I C -0.248 175.909 176.117 0.067 0.000 1.008 201 I CA -0.300 61.048 61.300 0.080 0.000 1.104 201 I CB 2.184 40.254 38.000 0.116 0.000 1.264 201 I HN 0.804 nan 8.210 nan 0.000 0.438 202 T N 3.783 118.376 114.554 0.066 0.000 2.906 202 T HA 0.813 5.167 4.350 0.005 0.000 0.295 202 T C -0.711 174.013 174.700 0.041 0.000 1.061 202 T CA -0.813 61.307 62.100 0.034 0.000 1.000 202 T CB 2.460 71.341 68.868 0.022 0.000 1.103 202 T HN 0.617 nan 8.240 nan 0.000 0.486 203 M N 1.859 121.459 119.600 -0.001 0.000 2.414 203 M HA 0.515 4.998 4.480 0.005 0.000 0.287 203 M C -1.483 174.787 176.300 -0.051 0.000 1.181 203 M CA -0.495 54.802 55.300 -0.004 0.000 0.933 203 M CB 2.311 34.918 32.600 0.012 0.000 1.732 203 M HN 0.820 nan 8.290 nan 0.000 0.486 204 S N 4.797 120.473 115.700 -0.040 0.000 2.429 204 S HA 0.643 5.116 4.470 0.005 0.000 0.302 204 S C -0.317 174.253 174.600 -0.050 0.000 1.115 204 S CA -0.697 57.468 58.200 -0.057 0.000 1.095 204 S CB 0.633 63.805 63.200 -0.046 0.000 0.987 204 S HN 0.756 nan 8.310 nan 0.000 0.474 205 M N 3.447 123.000 119.600 -0.079 0.000 2.114 205 M HA 0.367 4.850 4.480 0.005 0.000 0.293 205 M C 0.704 176.989 176.300 -0.025 0.000 1.201 205 M CA 0.098 55.362 55.300 -0.061 0.000 1.107 205 M CB 0.576 33.112 32.600 -0.107 0.000 1.405 205 M HN 1.064 nan 8.290 nan 0.000 0.486 206 S N -0.455 115.244 115.700 -0.003 0.000 3.832 206 S HA -0.148 4.325 4.470 0.005 0.000 0.719 206 S C 0.268 174.874 174.600 0.010 0.000 1.382 206 S CA 0.441 58.647 58.200 0.009 0.000 1.406 206 S CB -0.380 62.825 63.200 0.008 0.000 0.425 206 S HN 0.934 nan 8.310 nan 0.000 0.834 207 K N 0.932 121.340 120.400 0.013 0.000 2.113 207 K HA -0.052 4.271 4.320 0.005 0.000 0.208 207 K C 2.166 178.772 176.600 0.010 0.000 1.047 207 K CA 2.732 59.027 56.287 0.014 0.000 0.928 207 K CB -1.149 31.360 32.500 0.014 0.000 0.716 207 K HN 0.719 nan 8.250 nan 0.000 0.446 208 T N -0.882 113.676 114.554 0.006 0.000 2.833 208 T HA -0.086 4.267 4.350 0.005 0.000 0.269 208 T C 1.475 176.174 174.700 -0.001 0.000 1.054 208 T CA 1.444 63.545 62.100 0.002 0.000 1.135 208 T CB -0.311 68.557 68.868 -0.000 0.000 0.869 208 T HN 0.473 nan 8.240 nan 0.000 0.466 209 G N 0.237 109.035 108.800 -0.003 0.000 3.284 209 G HA2 0.215 4.178 3.960 0.005 0.000 0.236 209 G HA3 0.215 4.178 3.960 0.005 0.000 0.236 209 G C 1.379 176.283 174.900 0.007 0.000 1.158 209 G CA -0.205 44.891 45.100 -0.007 0.000 0.774 209 G HN 0.371 nan 8.290 nan 0.000 0.545 210 V N 0.795 120.718 119.914 0.015 0.000 2.453 210 V HA -0.215 3.908 4.120 0.005 0.000 0.252 210 V C 2.603 178.719 176.094 0.037 0.000 1.068 210 V CA 1.343 63.660 62.300 0.027 0.000 1.070 210 V CB -0.332 31.507 31.823 0.027 0.000 0.664 210 V HN 0.421 nan 8.190 nan 0.000 0.461 211 I N 1.217 121.808 120.570 0.034 0.000 2.423 211 I HA -0.215 3.958 4.170 0.005 0.000 0.254 211 I C 2.609 178.766 176.117 0.067 0.000 1.151 211 I CA 1.861 63.192 61.300 0.052 0.000 1.421 211 I CB -0.380 37.648 38.000 0.046 0.000 1.079 211 I HN 0.489 nan 8.210 nan 0.000 0.431 212 S N -0.215 115.511 115.700 0.042 0.000 2.447 212 S HA -0.120 4.353 4.470 0.005 0.000 0.233 212 S C 2.074 176.718 174.600 0.073 0.000 1.006 212 S CA 0.576 58.806 58.200 0.049 0.000 0.957 212 S CB -0.502 62.707 63.200 0.014 0.000 0.773 212 S HN 0.494 nan 8.310 nan 0.000 0.507 213 R N 0.224 120.765 120.500 0.069 0.000 2.246 213 R HA 0.347 4.690 4.340 0.005 0.000 0.199 213 R C 1.695 178.038 176.300 0.072 0.000 0.984 213 R CA 0.630 56.776 56.100 0.077 0.000 1.015 213 R CB -0.195 30.149 30.300 0.073 0.000 0.930 213 R HN 0.431 nan 8.270 nan 0.000 0.475 214 L N -1.001 120.268 121.223 0.076 0.000 2.425 214 L HA 0.259 4.602 4.340 0.005 0.000 0.215 214 L C 1.563 178.484 176.870 0.085 0.000 1.065 214 L CA 0.153 55.036 54.840 0.071 0.000 0.842 214 L CB 0.168 42.266 42.059 0.065 0.000 1.033 214 L HN 0.008 nan 8.230 nan 0.000 0.474 215 A N 0.183 123.081 122.820 0.131 0.000 2.577 215 A HA 0.387 4.710 4.320 0.005 0.000 0.280 215 A C 1.788 179.473 177.584 0.169 0.000 1.331 215 A CA 0.397 52.533 52.037 0.164 0.000 0.935 215 A CB -0.627 18.569 19.000 0.327 0.000 1.082 215 A HN 0.316 nan 8.150 nan 0.000 0.525 216 G N -0.113 108.758 108.800 0.119 0.000 2.422 216 G HA2 -0.213 3.750 3.960 0.005 0.000 0.218 216 G HA3 -0.213 3.750 3.960 0.005 0.000 0.218 216 G C 1.261 176.196 174.900 0.058 0.000 1.140 216 G CA 0.995 46.159 45.100 0.108 0.000 0.775 216 G HN 0.650 nan 8.290 nan 0.000 0.545 217 E N -0.213 120.002 120.200 0.025 0.000 2.077 217 E HA -0.108 4.245 4.350 0.005 0.000 0.193 217 E C 2.558 179.125 176.600 -0.054 0.000 0.989 217 E CA 1.129 57.533 56.400 0.006 0.000 0.800 217 E CB -0.042 29.680 29.700 0.037 0.000 0.746 217 E HN 0.264 nan 8.360 nan 0.000 0.452 218 V N -0.048 119.770 119.914 -0.160 0.000 2.346 218 V HA -0.165 3.958 4.120 0.005 0.000 0.244 218 V C 1.751 177.618 176.094 -0.379 0.000 1.037 218 V CA 1.463 63.549 62.300 -0.357 0.000 1.029 218 V CB -0.374 31.065 31.823 -0.640 0.000 0.663 218 V HN 0.276 nan 8.190 nan 0.000 0.454 219 F N 0.414 120.376 119.950 0.021 0.000 2.512 219 F HA 0.398 4.927 4.527 0.003 0.000 0.296 219 F C 1.890 177.703 175.800 0.021 0.000 1.110 219 F CA 0.873 58.885 58.000 0.019 0.000 1.446 219 F CB -0.202 38.809 39.000 0.018 0.000 1.092 219 F HN 0.275 nan 8.300 nan 0.000 0.554 220 G N -0.508 108.382 108.800 0.150 0.000 2.183 220 G HA2 -0.191 3.772 3.960 0.005 0.000 0.168 220 G HA3 -0.191 3.772 3.960 0.005 0.000 0.168 220 G C 0.212 175.167 174.900 0.093 0.000 1.008 220 G CA 0.024 45.186 45.100 0.104 0.000 0.677 220 G HN 0.346 nan 8.290 nan 0.000 0.498 221 S N 0.173 115.935 115.700 0.102 0.000 2.537 221 S HA 0.692 5.165 4.470 0.005 0.000 0.275 221 S C 1.481 176.118 174.600 0.062 0.000 1.272 221 S CA 0.812 59.062 58.200 0.083 0.000 1.050 221 S CB 1.333 64.586 63.200 0.090 0.000 0.961 221 S HN 1.457 nan 8.310 nan 0.000 0.496 222 A N 3.721 126.572 122.820 0.051 0.000 2.178 222 A HA 0.663 4.986 4.320 0.005 0.000 0.211 222 A C 0.844 178.437 177.584 0.014 0.000 1.157 222 A CA 0.656 52.712 52.037 0.032 0.000 0.780 222 A CB -0.307 18.713 19.000 0.033 0.000 0.828 222 A HN 1.284 nan 8.150 nan 0.000 0.476 223 A N -2.407 120.425 122.820 0.020 0.000 2.599 223 A HA 0.705 5.028 4.320 0.005 0.000 0.290 223 A C -0.582 177.005 177.584 0.005 0.000 1.101 223 A CA -0.255 51.770 52.037 -0.020 0.000 0.674 223 A CB 0.708 19.664 19.000 -0.073 0.000 1.277 223 A HN 0.115 nan 8.150 nan 0.000 0.419 224 T N 0.172 114.695 114.554 -0.051 0.000 2.900 224 T HA 0.659 5.012 4.350 0.005 0.000 0.303 224 T C -1.501 173.146 174.700 -0.087 0.000 1.142 224 T CA -0.104 62.016 62.100 0.033 0.000 1.007 224 T CB 0.792 69.690 68.868 0.050 0.000 1.156 224 T HN 0.379 nan 8.240 nan 0.000 0.490 225 F N 1.094 121.061 119.950 0.027 0.000 2.421 225 F HA 0.726 5.256 4.527 0.004 0.000 0.337 225 F C 0.941 176.742 175.800 0.001 0.000 1.105 225 F CA -0.257 57.754 58.000 0.019 0.000 1.049 225 F CB 1.795 40.811 39.000 0.028 0.000 1.139 225 F HN 0.712 nan 8.300 nan 0.000 0.479 226 G N 0.428 109.290 108.800 0.103 0.000 2.733 226 G HA2 0.777 4.740 3.960 0.005 0.000 0.288 226 G HA3 0.777 4.740 3.960 0.005 0.000 0.288 226 G C -2.038 172.845 174.900 -0.027 0.000 1.373 226 G CA -0.936 44.186 45.100 0.037 0.000 0.895 226 G HN 0.835 nan 8.290 nan 0.000 0.479 227 A N -0.562 122.220 122.820 -0.062 0.000 2.374 227 A HA 0.826 5.149 4.320 0.005 0.000 0.317 227 A C -0.140 177.333 177.584 -0.184 0.000 1.094 227 A CA -0.501 51.455 52.037 -0.136 0.000 0.765 227 A CB 1.657 20.618 19.000 -0.065 0.000 1.268 227 A HN 0.978 nan 8.150 nan 0.000 0.438 236 Q N 1.047 120.857 119.800 0.018 0.000 2.299 236 Q HA 0.505 4.849 4.340 0.005 0.000 0.246 236 Q C -0.206 175.804 176.000 0.017 0.000 0.935 236 Q CA -0.275 55.541 55.803 0.020 0.000 0.887 236 Q CB 2.267 31.016 28.738 0.019 0.000 1.223 236 Q HN 0.692 nan 8.270 nan 0.000 0.439 237 I N -0.659 119.923 120.570 0.020 0.000 2.412 237 I HA 0.390 4.564 4.170 0.005 0.000 0.296 237 I C 0.368 176.491 176.117 0.009 0.000 0.987 237 I CA -0.663 60.647 61.300 0.016 0.000 1.180 237 I CB 1.674 39.686 38.000 0.020 0.000 1.340 237 I HN 0.521 nan 8.210 nan 0.000 0.455 238 S N 4.553 120.253 115.700 0.000 0.000 2.580 238 S HA 0.112 4.585 4.470 0.005 0.000 0.266 238 S C 1.116 175.708 174.600 -0.013 0.000 1.354 238 S CA -0.485 57.707 58.200 -0.014 0.000 1.008 238 S CB 1.517 64.709 63.200 -0.014 0.000 0.898 238 S HN 0.624 nan 8.310 nan 0.000 0.555 239 V N 1.896 121.790 119.914 -0.033 0.000 2.343 239 V HA -0.157 3.966 4.120 0.005 0.000 0.247 239 V C 2.937 179.032 176.094 0.002 0.000 1.051 239 V CA 2.274 64.562 62.300 -0.019 0.000 1.036 239 V CB -1.804 29.994 31.823 -0.041 0.000 0.654 239 V HN 1.015 nan 8.190 nan 0.000 0.451 240 A N 0.038 122.858 122.820 -0.000 0.000 1.877 240 A HA -0.262 4.061 4.320 0.005 0.000 0.216 240 A C 1.978 179.567 177.584 0.009 0.000 1.186 240 A CA 2.173 54.214 52.037 0.008 0.000 0.620 240 A CB -0.665 18.339 19.000 0.007 0.000 0.822 240 A HN 0.537 nan 8.150 nan 0.000 0.443 241 D N -0.610 119.794 120.400 0.008 0.000 2.144 241 D HA -0.095 4.548 4.640 0.005 0.000 0.200 241 D C 1.779 178.087 176.300 0.014 0.000 0.978 241 D CA 0.846 54.853 54.000 0.011 0.000 0.833 241 D CB -0.376 40.430 40.800 0.011 0.000 0.961 241 D HN 0.291 nan 8.370 nan 0.000 0.470 242 L N 0.814 122.046 121.223 0.014 0.000 2.012 242 L HA -0.132 4.211 4.340 0.005 0.000 0.210 242 L C 2.258 179.138 176.870 0.015 0.000 1.073 242 L CA 1.635 56.486 54.840 0.018 0.000 0.748 242 L CB -0.484 41.586 42.059 0.018 0.000 0.891 242 L HN -0.167 nan 8.230 nan 0.000 0.431 243 R N -1.010 119.497 120.500 0.012 0.000 2.081 243 R HA -0.129 4.215 4.340 0.005 0.000 0.235 243 R C 2.167 178.473 176.300 0.011 0.000 1.131 243 R CA 2.104 58.209 56.100 0.007 0.000 0.960 243 R CB -0.950 29.353 30.300 0.006 0.000 0.856 243 R HN 0.407 nan 8.270 nan 0.000 0.436 244 T N -0.190 114.372 114.554 0.013 0.000 2.665 244 T HA -0.151 4.202 4.350 0.005 0.000 0.268 244 T C 1.746 176.458 174.700 0.020 0.000 1.035 244 T CA 1.819 63.928 62.100 0.016 0.000 1.151 244 T CB -0.314 68.563 68.868 0.014 0.000 0.862 244 T HN 0.044 nan 8.240 nan 0.000 0.438 245 V N 1.330 121.257 119.914 0.021 0.000 2.358 245 V HA -0.069 4.054 4.120 0.005 0.000 0.246 245 V C 2.503 178.615 176.094 0.031 0.000 1.047 245 V CA 1.344 63.659 62.300 0.026 0.000 1.035 245 V CB -0.717 31.122 31.823 0.028 0.000 0.658 245 V HN 0.430 nan 8.190 nan 0.000 0.452 246 L N -0.139 121.101 121.223 0.027 0.000 2.083 246 L HA -0.179 4.164 4.340 0.005 0.000 0.209 246 L C 2.628 179.526 176.870 0.046 0.000 1.083 246 L CA 1.925 56.782 54.840 0.029 0.000 0.752 246 L CB -1.082 40.981 42.059 0.008 0.000 0.899 246 L HN 0.359 nan 8.230 nan 0.000 0.433 247 T N 0.134 114.711 114.554 0.038 0.000 2.777 247 T HA -0.131 4.222 4.350 0.005 0.000 0.266 247 T C 1.939 176.685 174.700 0.076 0.000 1.040 247 T CA 1.240 63.377 62.100 0.062 0.000 1.141 247 T CB -0.192 68.699 68.868 0.037 0.000 0.868 247 T HN 0.180 nan 8.240 nan 0.000 0.444 248 I N 0.759 121.358 120.570 0.047 0.000 2.208 248 I HA -0.149 4.024 4.170 0.005 0.000 0.245 248 I C 2.115 178.253 176.117 0.035 0.000 1.097 248 I CA 1.308 62.629 61.300 0.034 0.000 1.363 248 I CB -0.293 37.722 38.000 0.024 0.000 1.051 248 I HN 0.208 nan 8.210 nan 0.000 0.413 249 L N -0.654 120.597 121.223 0.046 0.000 2.313 249 L HA -0.180 4.163 4.340 0.005 0.000 0.214 249 L C 2.480 179.383 176.870 0.055 0.000 1.119 249 L CA 0.731 55.593 54.840 0.036 0.000 0.809 249 L CB -0.688 41.391 42.059 0.033 0.000 0.933 249 L HN 0.313 nan 8.230 nan 0.000 0.449 250 H N 0.807 119.867 119.070 -0.017 0.000 2.495 250 H HA -0.052 4.507 4.556 0.005 0.000 0.287 250 H C 0.680 175.996 175.328 -0.020 0.000 1.033 250 H CA 0.887 56.924 56.048 -0.020 0.000 1.307 250 H CB 0.292 30.045 29.762 -0.015 0.000 1.401 250 H HN 0.472 nan 8.280 nan 0.000 0.555 251 Q N 0.000 119.765 119.800 -0.059 0.000 2.315 251 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 251 Q CA 0.000 55.752 55.803 -0.085 0.000 1.022 251 Q CB 0.000 28.656 28.738 -0.136 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481