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 3jqb_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.538 176.600 -0.103 0.000 1.382 2 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 2 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 3 A N 4.716 127.459 122.820 -0.128 0.000 2.401 3 A HA 0.558 4.879 4.320 0.000 0.000 0.259 3 A C -2.234 175.209 177.584 -0.235 0.000 1.103 3 A CA -0.981 50.932 52.037 -0.207 0.000 0.789 3 A CB 0.130 18.997 19.000 -0.221 0.000 1.035 3 A HN 0.340 nan 8.150 nan 0.000 0.491 4 P HA 0.400 nan 4.420 nan 0.000 0.272 4 P C -0.544 176.640 177.300 -0.194 0.000 1.240 4 P CA -0.025 62.901 63.100 -0.291 0.000 0.791 4 P CB 1.079 32.495 31.700 -0.473 0.000 0.978 5 A N 0.709 123.521 122.820 -0.014 0.000 2.365 5 A HA 0.753 5.073 4.320 0.000 0.000 0.318 5 A C -0.861 176.829 177.584 0.178 0.000 1.091 5 A CA -0.642 51.404 52.037 0.015 0.000 0.763 5 A CB 1.402 20.386 19.000 -0.026 0.000 1.248 5 A HN 0.602 nan 8.150 nan 0.000 0.442 6 A N 1.180 124.085 122.820 0.142 0.000 2.414 6 A HA 0.691 5.011 4.320 0.000 0.000 0.306 6 A C -1.032 176.608 177.584 0.093 0.000 1.054 6 A CA -0.459 51.626 52.037 0.079 0.000 0.724 6 A CB 1.424 20.366 19.000 -0.097 0.000 1.267 6 A HN 1.134 nan 8.150 nan 0.000 0.418 7 V N 2.443 122.407 119.914 0.084 0.000 2.394 7 V HA 0.466 4.586 4.120 0.000 0.000 0.282 7 V C -0.470 175.641 176.094 0.029 0.000 1.031 7 V CA -0.312 62.042 62.300 0.089 0.000 0.881 7 V CB 1.417 33.304 31.823 0.106 0.000 0.982 7 V HN 0.640 nan 8.190 nan 0.000 0.451 8 V N 4.375 124.322 119.914 0.056 0.000 2.407 8 V HA 0.412 4.532 4.120 0.000 0.000 0.291 8 V C 0.372 176.522 176.094 0.093 0.000 1.018 8 V CA -0.629 61.693 62.300 0.037 0.000 0.842 8 V CB 1.989 33.830 31.823 0.030 0.000 0.996 8 V HN 0.982 nan 8.190 nan 0.000 0.426 9 T N 0.788 115.372 114.554 0.050 0.000 2.910 9 T HA 0.518 4.869 4.350 0.000 0.000 0.293 9 T C 1.053 175.875 174.700 0.202 0.000 1.015 9 T CA 0.346 62.505 62.100 0.098 0.000 1.094 9 T CB 1.324 70.128 68.868 -0.106 0.000 0.968 9 T HN 1.938 nan 8.240 nan 0.000 0.521 10 G N 1.159 110.200 108.800 0.403 0.000 2.366 10 G HA2 -0.028 3.933 3.960 0.000 0.000 0.299 10 G HA3 -0.028 3.933 3.960 0.000 0.000 0.299 10 G C 0.675 175.668 174.900 0.155 0.000 1.020 10 G CA 0.040 45.288 45.100 0.246 0.000 1.026 10 G HN 1.543 nan 8.290 nan 0.000 0.512 11 A N -0.847 122.069 122.820 0.159 0.000 2.308 11 A HA 0.706 5.026 4.320 0.000 0.000 0.217 11 A C 2.382 180.007 177.584 0.069 0.000 1.216 11 A CA 1.249 53.346 52.037 0.101 0.000 0.864 11 A CB -0.102 18.960 19.000 0.105 0.000 0.902 11 A HN 1.725 nan 8.150 nan 0.000 0.499 12 A N 0.710 123.574 122.820 0.074 0.000 1.933 12 A HA 0.081 4.402 4.320 0.000 0.000 0.218 12 A C 1.223 178.809 177.584 0.003 0.000 1.175 12 A CA 1.583 53.631 52.037 0.018 0.000 0.628 12 A CB -0.158 18.844 19.000 0.005 0.000 0.814 12 A HN 0.672 nan 8.150 nan 0.000 0.444 13 K N -3.731 116.681 120.400 0.020 0.000 2.499 13 K HA 0.685 5.005 4.320 0.000 0.000 0.277 13 K C 0.136 176.742 176.600 0.010 0.000 1.025 13 K CA -0.846 55.445 56.287 0.008 0.000 0.900 13 K CB 1.555 34.058 32.500 0.005 0.000 1.494 13 K HN 0.084 nan 8.250 nan 0.000 0.442 14 R N -0.686 119.814 120.500 -0.000 0.000 3.910 14 R HA -0.279 4.061 4.340 0.000 0.000 0.415 14 R C 1.472 177.767 176.300 -0.009 0.000 0.241 14 R CA 1.623 57.718 56.100 -0.007 0.000 1.327 14 R CB -1.826 28.468 30.300 -0.010 0.000 1.012 14 R HN 0.695 nan 8.270 nan 0.000 0.557 15 I N 0.379 120.940 120.570 -0.014 0.000 2.252 15 I HA -0.151 4.020 4.170 0.000 0.000 0.245 15 I C 2.473 178.586 176.117 -0.007 0.000 1.102 15 I CA 1.737 63.027 61.300 -0.017 0.000 1.385 15 I CB -0.542 37.440 38.000 -0.030 0.000 1.064 15 I HN 0.751 nan 8.210 nan 0.000 0.414 16 G N 0.598 109.401 108.800 0.006 0.000 2.442 16 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 16 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 16 G C 1.787 176.699 174.900 0.019 0.000 1.141 16 G CA 0.682 45.794 45.100 0.020 0.000 0.763 16 G HN 0.281 nan 8.290 nan 0.000 0.554 17 R N 0.487 120.996 120.500 0.015 0.000 2.066 17 R HA 0.063 4.403 4.340 0.000 0.000 0.232 17 R C 2.882 179.184 176.300 0.003 0.000 1.131 17 R CA 1.406 57.511 56.100 0.009 0.000 0.955 17 R CB -0.409 29.892 30.300 0.002 0.000 0.851 17 R HN 0.265 nan 8.270 nan 0.000 0.432 18 A N 1.089 123.908 122.820 -0.001 0.000 1.940 18 A HA -0.155 4.165 4.320 0.000 0.000 0.219 18 A C 2.129 179.712 177.584 -0.002 0.000 1.176 18 A CA 1.512 53.548 52.037 -0.002 0.000 0.631 18 A CB -0.497 18.499 19.000 -0.006 0.000 0.814 18 A HN 0.380 nan 8.150 nan 0.000 0.446 19 I N -0.399 120.166 120.570 -0.008 0.000 2.252 19 I HA -0.235 3.935 4.170 0.000 0.000 0.245 19 I C 2.965 179.071 176.117 -0.019 0.000 1.102 19 I CA 0.988 62.276 61.300 -0.021 0.000 1.385 19 I CB -0.387 37.593 38.000 -0.033 0.000 1.064 19 I HN 0.336 nan 8.210 nan 0.000 0.414 20 A N 0.561 123.379 122.820 -0.002 0.000 1.902 20 A HA -0.151 4.169 4.320 0.000 0.000 0.217 20 A C 2.458 180.065 177.584 0.038 0.000 1.181 20 A CA 1.822 53.868 52.037 0.015 0.000 0.623 20 A CB -0.991 18.024 19.000 0.025 0.000 0.818 20 A HN 0.231 nan 8.150 nan 0.000 0.443 21 V N 0.032 119.962 119.914 0.026 0.000 2.261 21 V HA -0.272 3.848 4.120 0.000 0.000 0.246 21 V C 2.552 178.694 176.094 0.081 0.000 1.047 21 V CA 2.468 64.794 62.300 0.043 0.000 1.015 21 V CB -0.631 31.203 31.823 0.018 0.000 0.642 21 V HN 0.670 nan 8.190 nan 0.000 0.446 22 K N -0.397 120.031 120.400 0.047 0.000 2.097 22 K HA -0.093 4.227 4.320 0.000 0.000 0.205 22 K C 2.101 178.733 176.600 0.054 0.000 1.050 22 K CA 1.195 57.509 56.287 0.045 0.000 0.938 22 K CB -0.164 32.348 32.500 0.021 0.000 0.718 22 K HN 0.369 nan 8.250 nan 0.000 0.442 23 L N -0.035 121.203 121.223 0.025 0.000 2.056 23 L HA -0.213 4.128 4.340 0.000 0.000 0.207 23 L C 2.708 179.680 176.870 0.171 0.000 1.078 23 L CA 1.266 56.107 54.840 0.002 0.000 0.749 23 L CB -0.584 41.360 42.059 -0.192 0.000 0.901 23 L HN 0.423 nan 8.230 nan 0.000 0.433 24 H N 0.362 119.467 119.070 0.058 0.000 2.353 24 H HA -0.161 4.395 4.556 0.000 0.000 0.300 24 H C 2.069 177.426 175.328 0.049 0.000 1.090 24 H CA 1.652 57.732 56.048 0.054 0.000 1.327 24 H CB 0.288 30.064 29.762 0.023 0.000 1.383 24 H HN 0.452 nan 8.280 nan 0.000 0.508 25 Q N -0.514 119.358 119.800 0.120 0.000 2.291 25 Q HA -0.066 4.274 4.340 0.000 0.000 0.205 25 Q C 1.865 177.878 176.000 0.023 0.000 0.970 25 Q CA 1.552 57.390 55.803 0.058 0.000 0.876 25 Q CB 0.252 29.035 28.738 0.075 0.000 0.935 25 Q HN 0.395 nan 8.270 nan 0.000 0.455 26 T N -1.226 113.367 114.554 0.065 0.000 3.067 26 T HA 0.084 4.435 4.350 0.000 0.000 0.261 26 T C 1.132 175.836 174.700 0.007 0.000 1.110 26 T CA 0.907 63.058 62.100 0.084 0.000 1.113 26 T CB 0.300 69.293 68.868 0.208 0.000 0.917 26 T HN 0.558 nan 8.240 nan 0.000 0.499 27 G N 0.254 109.019 108.800 -0.059 0.000 2.159 27 G HA2 -0.180 3.780 3.960 0.000 0.000 0.170 27 G HA3 -0.180 3.780 3.960 0.000 0.000 0.170 27 G C -0.192 174.553 174.900 -0.258 0.000 1.007 27 G CA -0.772 44.209 45.100 -0.198 0.000 0.672 27 G HN 0.470 nan 8.290 nan 0.000 0.507 28 Y N 1.009 121.197 120.300 -0.187 0.000 2.309 28 Y HA 0.584 5.135 4.550 0.001 0.000 0.327 28 Y C 1.444 177.208 175.900 -0.227 0.000 1.172 28 Y CA -0.210 57.785 58.100 -0.174 0.000 1.280 28 Y CB 0.659 39.059 38.460 -0.100 0.000 1.234 28 Y HN 0.100 nan 8.280 nan 0.000 0.512 29 R N 2.197 122.570 120.500 -0.211 0.000 2.308 29 R HA 0.505 4.845 4.340 0.000 0.000 0.305 29 R C -1.038 175.039 176.300 -0.372 0.000 1.053 29 R CA -0.775 55.030 56.100 -0.492 0.000 0.957 29 R CB 0.802 30.377 30.300 -1.208 0.000 1.022 29 R HN 0.507 nan 8.270 nan 0.000 0.461 30 V N -0.035 119.810 119.914 -0.115 0.000 2.628 30 V HA 0.539 4.659 4.120 0.000 0.000 0.306 30 V C -0.148 176.118 176.094 0.286 0.000 1.045 30 V CA -0.969 61.388 62.300 0.094 0.000 0.905 30 V CB 2.034 33.921 31.823 0.107 0.000 0.997 30 V HN 0.379 nan 8.190 nan 0.000 0.436 31 V N 5.661 125.747 119.914 0.288 0.000 2.350 31 V HA 0.422 4.542 4.120 0.000 0.000 0.276 31 V C 0.141 176.358 176.094 0.205 0.000 1.028 31 V CA -0.189 62.278 62.300 0.279 0.000 0.860 31 V CB 1.080 33.055 31.823 0.253 0.000 0.990 31 V HN 0.793 nan 8.190 nan 0.000 0.453 32 I N 5.780 126.467 120.570 0.195 0.000 2.269 32 I HA 0.229 4.400 4.170 0.000 0.000 0.293 32 I C 0.554 176.819 176.117 0.247 0.000 1.106 32 I CA -0.108 61.300 61.300 0.180 0.000 1.248 32 I CB 0.040 38.113 38.000 0.122 0.000 1.444 32 I HN 0.639 nan 8.210 nan 0.000 0.497 33 H N 8.001 127.163 119.070 0.154 0.000 2.582 33 H HA 0.280 4.836 4.556 -0.000 0.000 0.345 33 H C -1.390 174.069 175.328 0.219 0.000 1.104 33 H CA -0.050 56.083 56.048 0.142 0.000 1.390 33 H CB 1.033 30.835 29.762 0.067 0.000 1.461 33 H HN 0.580 nan 8.280 nan 0.000 0.551 34 Y N 2.184 122.076 120.300 -0.680 0.000 2.655 34 Y HA 0.267 4.818 4.550 0.002 0.000 0.336 34 Y C 0.093 175.741 175.900 -0.421 0.000 1.154 34 Y CA -0.928 56.931 58.100 -0.403 0.000 1.055 34 Y CB 1.204 39.573 38.460 -0.151 0.000 1.295 34 Y HN 0.684 nan 8.280 nan 0.000 0.465 35 H N 0.156 119.111 119.070 -0.192 0.000 2.398 35 H HA 0.245 4.801 4.556 0.001 0.000 0.279 35 H C 0.207 175.553 175.328 0.029 0.000 1.114 35 H CA 0.409 56.360 56.048 -0.162 0.000 1.609 35 H CB 0.589 30.343 29.762 -0.013 0.000 1.460 35 H HN 0.738 nan 8.280 nan 0.000 0.608 36 N N 0.564 119.202 118.700 -0.103 0.000 2.409 36 N HA -0.001 4.739 4.740 0.000 0.000 0.174 36 N C 0.247 175.802 175.510 0.074 0.000 1.037 36 N CA 0.297 53.280 53.050 -0.111 0.000 0.898 36 N CB 0.385 38.771 38.487 -0.168 0.000 1.010 36 N HN 0.042 nan 8.380 nan 0.000 0.445 37 S N 1.404 117.187 115.700 0.137 0.000 4.120 37 S HA 0.291 4.761 4.470 0.000 0.000 0.215 37 S C 1.312 175.786 174.600 -0.210 0.000 1.347 37 S CA -0.353 57.854 58.200 0.012 0.000 0.889 37 S CB 0.205 63.414 63.200 0.014 0.000 1.585 37 S HN 0.312 nan 8.310 nan 0.000 0.447 38 A N 1.951 124.637 122.820 -0.223 0.000 1.873 38 A HA -0.112 4.208 4.320 0.000 0.000 0.215 38 A C 2.060 179.401 177.584 -0.406 0.000 1.186 38 A CA 1.206 52.941 52.037 -0.504 0.000 0.616 38 A CB -0.343 18.586 19.000 -0.118 0.000 0.823 38 A HN 0.642 nan 8.150 nan 0.000 0.442 39 E N -0.275 119.797 120.200 -0.212 0.000 2.072 39 E HA -0.073 4.277 4.350 0.000 0.000 0.191 39 E C 2.112 178.620 176.600 -0.153 0.000 0.985 39 E CA 0.897 57.207 56.400 -0.151 0.000 0.801 39 E CB -0.220 29.426 29.700 -0.090 0.000 0.750 39 E HN 0.524 nan 8.360 nan 0.000 0.452 40 A N 0.951 123.681 122.820 -0.150 0.000 1.969 40 A HA -0.051 4.270 4.320 0.000 0.000 0.218 40 A C 2.296 179.793 177.584 -0.146 0.000 1.169 40 A CA 1.578 53.545 52.037 -0.117 0.000 0.635 40 A CB -0.538 18.414 19.000 -0.080 0.000 0.810 40 A HN 0.394 nan 8.150 nan 0.000 0.445 41 A N -0.628 122.038 122.820 -0.256 0.000 1.872 41 A HA 0.066 4.386 4.320 0.000 0.000 0.214 41 A C 2.199 179.660 177.584 -0.205 0.000 1.187 41 A CA 1.570 53.444 52.037 -0.272 0.000 0.614 41 A CB -0.858 17.790 19.000 -0.587 0.000 0.826 41 A HN 0.336 nan 8.150 nan 0.000 0.442 42 V N -0.234 119.537 119.914 -0.240 0.000 2.343 42 V HA -0.208 3.912 4.120 0.000 0.000 0.247 42 V C 2.841 178.880 176.094 -0.090 0.000 1.051 42 V CA 2.346 64.564 62.300 -0.138 0.000 1.036 42 V CB -0.627 31.118 31.823 -0.130 0.000 0.654 42 V HN 0.669 nan 8.190 nan 0.000 0.451 43 S N -0.379 115.265 115.700 -0.094 0.000 2.383 43 S HA -0.155 4.315 4.470 0.000 0.000 0.227 43 S C 1.917 176.480 174.600 -0.061 0.000 1.026 43 S CA 1.698 59.858 58.200 -0.067 0.000 0.981 43 S CB -0.273 62.889 63.200 -0.063 0.000 0.818 43 S HN 0.435 nan 8.310 nan 0.000 0.472 44 L N 2.003 123.185 121.223 -0.068 0.000 2.027 44 L HA 0.201 4.541 4.340 0.000 0.000 0.206 44 L C 2.511 179.341 176.870 -0.068 0.000 1.074 44 L CA 2.147 56.950 54.840 -0.062 0.000 0.745 44 L CB -1.330 40.698 42.059 -0.052 0.000 0.898 44 L HN 0.294 nan 8.230 nan 0.000 0.433 45 A N -0.664 122.124 122.820 -0.053 0.000 1.940 45 A HA -0.232 4.088 4.320 0.000 0.000 0.219 45 A C 1.965 179.525 177.584 -0.040 0.000 1.176 45 A CA 1.956 53.972 52.037 -0.036 0.000 0.631 45 A CB -0.885 18.114 19.000 -0.001 0.000 0.814 45 A HN 0.568 nan 8.150 nan 0.000 0.446 46 D N -0.236 120.140 120.400 -0.039 0.000 2.117 46 D HA -0.117 4.523 4.640 0.000 0.000 0.197 46 D C 1.912 178.189 176.300 -0.037 0.000 0.987 46 D CA 1.445 55.428 54.000 -0.030 0.000 0.829 46 D CB -0.428 40.355 40.800 -0.028 0.000 0.961 46 D HN 0.658 nan 8.370 nan 0.000 0.460 47 E N -0.015 120.154 120.200 -0.052 0.000 2.153 47 E HA -0.081 4.269 4.350 0.000 0.000 0.194 47 E C 2.193 178.742 176.600 -0.086 0.000 0.988 47 E CA 0.466 56.833 56.400 -0.055 0.000 0.811 47 E CB 0.024 29.692 29.700 -0.054 0.000 0.746 47 E HN 0.289 nan 8.360 nan 0.000 0.466 48 L N 0.719 121.847 121.223 -0.159 0.000 2.209 48 L HA -0.037 4.303 4.340 0.000 0.000 0.207 48 L C 1.952 178.725 176.870 -0.161 0.000 1.094 48 L CA 0.365 54.995 54.840 -0.349 0.000 0.790 48 L CB -0.186 41.491 42.059 -0.637 0.000 0.932 48 L HN 0.058 nan 8.230 nan 0.000 0.447 49 N N 0.910 119.578 118.700 -0.054 0.000 2.396 49 N HA -0.142 4.598 4.740 0.000 0.000 0.180 49 N C 1.744 177.276 175.510 0.037 0.000 1.028 49 N CA 0.895 53.963 53.050 0.030 0.000 0.893 49 N CB 0.008 38.517 38.487 0.037 0.000 0.967 49 N HN 0.465 nan 8.380 nan 0.000 0.440 50 K N 0.731 121.140 120.400 0.015 0.000 2.296 50 K HA -0.027 4.293 4.320 0.000 0.000 0.200 50 K C 1.502 178.124 176.600 0.037 0.000 1.048 50 K CA 0.933 57.232 56.287 0.021 0.000 0.966 50 K CB 0.186 32.690 32.500 0.007 0.000 0.754 50 K HN -0.101 nan 8.250 nan 0.000 0.466 51 E N 0.934 121.169 120.200 0.057 0.000 2.060 51 E HA 0.055 4.406 4.350 0.000 0.000 0.189 51 E C -0.114 176.553 176.600 0.112 0.000 0.974 51 E CA 0.831 57.289 56.400 0.096 0.000 0.808 51 E CB 0.483 30.279 29.700 0.159 0.000 0.768 51 E HN 0.163 nan 8.360 nan 0.000 0.453 52 R N 0.172 120.765 120.500 0.154 0.000 2.510 52 R HA 0.275 4.615 4.340 0.000 0.000 0.294 52 R C -1.095 175.276 176.300 0.118 0.000 1.056 52 R CA -0.320 55.848 56.100 0.114 0.000 0.918 52 R CB 1.898 32.248 30.300 0.083 0.000 1.187 52 R HN 0.104 nan 8.270 nan 0.000 0.437 53 S N 2.520 118.268 115.700 0.080 0.000 2.549 53 S HA 0.032 4.502 4.470 0.000 0.000 0.286 53 S C 0.577 175.239 174.600 0.103 0.000 1.314 53 S CA -0.397 57.850 58.200 0.079 0.000 1.062 53 S CB 0.437 63.670 63.200 0.056 0.000 0.865 53 S HN 0.810 nan 8.310 nan 0.000 0.498 54 N N 0.824 119.599 118.700 0.124 0.000 2.738 54 N HA -0.154 4.586 4.740 0.000 0.000 0.249 54 N C 0.400 176.080 175.510 0.284 0.000 1.047 54 N CA 1.123 54.283 53.050 0.184 0.000 0.707 54 N CB -1.465 37.112 38.487 0.150 0.000 0.937 54 N HN 1.047 nan 8.380 nan 0.000 0.545 55 T N -4.305 110.401 114.554 0.254 0.000 3.004 55 T HA 0.510 4.860 4.350 0.000 0.000 0.266 55 T C 0.316 175.152 174.700 0.226 0.000 0.986 55 T CA 0.444 62.655 62.100 0.184 0.000 0.902 55 T CB 0.920 69.918 68.868 0.217 0.000 1.118 55 T HN 0.433 nan 8.240 nan 0.000 0.522 56 A N 1.690 124.681 122.820 0.285 0.000 2.353 56 A HA 0.786 5.106 4.320 0.000 0.000 0.299 56 A C -0.456 177.275 177.584 0.246 0.000 1.089 56 A CA -0.757 51.426 52.037 0.242 0.000 0.736 56 A CB 1.578 20.610 19.000 0.053 0.000 1.195 56 A HN 0.866 nan 8.150 nan 0.000 0.447 57 V N 0.832 120.912 119.914 0.277 0.000 2.960 57 V HA 0.929 5.050 4.120 0.000 0.000 0.315 57 V C 0.153 176.335 176.094 0.146 0.000 1.087 57 V CA -0.643 61.746 62.300 0.148 0.000 0.982 57 V CB 1.189 33.037 31.823 0.041 0.000 1.039 57 V HN 1.444 nan 8.190 nan 0.000 0.437 58 V N -0.454 119.537 119.914 0.128 0.000 2.834 58 V HA 0.857 4.978 4.120 0.000 0.000 0.313 58 V C -0.130 176.086 176.094 0.202 0.000 1.060 58 V CA -0.504 61.912 62.300 0.194 0.000 0.989 58 V CB 1.278 33.220 31.823 0.198 0.000 1.041 58 V HN 1.397 nan 8.190 nan 0.000 0.459 59 C N 3.767 123.203 119.300 0.227 0.000 2.620 59 C HA 0.430 4.890 4.460 0.000 0.000 0.356 59 C C -0.597 174.285 174.990 -0.180 0.000 1.082 59 C CA -0.298 58.774 59.018 0.091 0.000 1.293 59 C CB 0.932 28.754 27.740 0.138 0.000 1.836 59 C HN 1.073 nan 8.230 nan 0.000 0.453 60 Q N 3.132 122.726 119.800 -0.344 0.000 2.256 60 Q HA 0.722 5.062 4.340 0.000 0.000 0.254 60 Q C -0.544 175.307 176.000 -0.250 0.000 0.916 60 Q CA 0.236 55.619 55.803 -0.699 0.000 0.932 60 Q CB 1.746 30.122 28.738 -0.603 0.000 1.207 60 Q HN 1.006 nan 8.270 nan 0.000 0.426 61 A N 3.699 126.412 122.820 -0.178 0.000 2.555 61 A HA 0.317 4.637 4.320 0.000 0.000 0.297 61 A C -1.559 176.073 177.584 0.079 0.000 1.060 61 A CA -0.798 51.279 52.037 0.065 0.000 0.710 61 A CB 1.376 20.487 19.000 0.184 0.000 1.282 61 A HN 0.668 nan 8.150 nan 0.000 0.399 62 D N 1.538 121.922 120.400 -0.027 0.000 2.277 62 D HA 0.471 5.111 4.640 0.000 0.000 0.249 62 D C 0.365 176.573 176.300 -0.153 0.000 1.134 62 D CA -0.077 53.745 54.000 -0.296 0.000 0.863 62 D CB 0.876 41.556 40.800 -0.199 0.000 1.143 62 D HN 0.369 nan 8.370 nan 0.000 0.458 63 L N 2.718 123.835 121.223 -0.175 0.000 2.700 63 L HA 0.157 4.498 4.340 0.000 0.000 0.234 63 L C 0.608 177.445 176.870 -0.056 0.000 1.156 63 L CA -0.148 54.645 54.840 -0.080 0.000 0.946 63 L CB 0.046 42.071 42.059 -0.057 0.000 1.216 63 L HN 0.303 nan 8.230 nan 0.000 0.493 64 T N 0.597 115.108 114.554 -0.073 0.000 2.928 64 T HA -0.045 4.305 4.350 0.000 0.000 0.305 64 T C 0.430 175.128 174.700 -0.003 0.000 1.035 64 T CA -0.051 62.037 62.100 -0.020 0.000 1.145 64 T CB 0.435 69.297 68.868 -0.010 0.000 0.963 64 T HN 0.111 nan 8.240 nan 0.000 0.545 65 N N 2.118 120.825 118.700 0.013 0.000 2.454 65 N HA 0.245 4.985 4.740 0.000 0.000 0.260 65 N C -0.319 175.201 175.510 0.017 0.000 1.218 65 N CA 0.254 53.314 53.050 0.018 0.000 0.904 65 N CB 0.255 38.754 38.487 0.020 0.000 1.065 65 N HN 0.804 nan 8.380 nan 0.000 0.462 66 S N 2.068 117.778 115.700 0.018 0.000 2.655 66 S HA 0.321 4.791 4.470 0.000 0.000 0.266 66 S C 0.029 174.640 174.600 0.018 0.000 1.149 66 S CA -0.932 57.278 58.200 0.017 0.000 0.818 66 S CB 0.482 63.690 63.200 0.014 0.000 1.130 66 S HN 0.414 nan 8.310 nan 0.000 0.476 67 N N 0.083 118.793 118.700 0.016 0.000 2.550 67 N HA 0.047 4.787 4.740 0.000 0.000 0.186 67 N C 1.115 176.633 175.510 0.013 0.000 1.110 67 N CA 0.795 53.855 53.050 0.016 0.000 0.912 67 N CB -0.029 38.466 38.487 0.013 0.000 0.968 67 N HN 0.480 nan 8.380 nan 0.000 0.448 68 V N 0.055 119.976 119.914 0.011 0.000 3.660 68 V HA 0.143 4.263 4.120 0.000 0.000 0.276 68 V C 1.670 177.767 176.094 0.005 0.000 1.317 68 V CA 0.056 62.360 62.300 0.008 0.000 1.097 68 V CB -0.074 31.753 31.823 0.008 0.000 0.863 68 V HN 0.068 nan 8.190 nan 0.000 0.438 69 L N 1.952 123.180 121.223 0.008 0.000 2.013 69 L HA -0.035 4.305 4.340 0.000 0.000 0.212 69 L C -0.325 176.544 176.870 -0.001 0.000 1.073 69 L CA 2.720 57.563 54.840 0.004 0.000 0.753 69 L CB -1.484 40.583 42.059 0.012 0.000 0.890 69 L HN 0.260 nan 8.230 nan 0.000 0.432 70 P HA -0.175 nan 4.420 nan 0.000 0.217 70 P C 1.420 178.708 177.300 -0.021 0.000 1.148 70 P CA 2.012 65.106 63.100 -0.011 0.000 0.828 70 P CB -0.189 31.511 31.700 0.000 0.000 0.783 71 A N -1.085 121.728 122.820 -0.012 0.000 1.930 71 A HA -0.087 4.233 4.320 0.000 0.000 0.215 71 A C 2.328 179.906 177.584 -0.010 0.000 1.176 71 A CA 1.664 53.693 52.037 -0.012 0.000 0.632 71 A CB -1.318 17.678 19.000 -0.007 0.000 0.819 71 A HN 0.090 nan 8.150 nan 0.000 0.445 72 S N -0.624 115.071 115.700 -0.007 0.000 2.368 72 S HA -0.201 4.269 4.470 0.000 0.000 0.225 72 S C 1.933 176.527 174.600 -0.011 0.000 1.030 72 S CA 1.526 59.724 58.200 -0.003 0.000 0.999 72 S CB -0.655 62.543 63.200 -0.003 0.000 0.844 72 S HN 0.720 nan 8.310 nan 0.000 0.459 73 C N 1.329 120.613 119.300 -0.026 0.000 2.440 73 C HA -0.011 4.449 4.460 0.000 0.000 0.278 73 C C 2.664 177.641 174.990 -0.021 0.000 1.295 73 C CA 0.428 59.422 59.018 -0.039 0.000 1.738 73 C CB -1.140 26.567 27.740 -0.055 0.000 1.987 73 C HN 0.664 nan 8.230 nan 0.000 0.492 74 E N 0.855 121.041 120.200 -0.024 0.000 2.110 74 E HA -0.242 4.108 4.350 0.000 0.000 0.193 74 E C 2.062 178.663 176.600 0.001 0.000 0.988 74 E CA 1.217 57.605 56.400 -0.020 0.000 0.804 74 E CB -0.048 29.630 29.700 -0.036 0.000 0.745 74 E HN 0.535 nan 8.360 nan 0.000 0.458 75 E N 0.835 121.038 120.200 0.006 0.000 2.072 75 E HA -0.128 4.223 4.350 0.000 0.000 0.190 75 E C 1.900 178.527 176.600 0.045 0.000 0.982 75 E CA 0.980 57.392 56.400 0.020 0.000 0.803 75 E CB -0.274 29.435 29.700 0.015 0.000 0.755 75 E HN 0.351 nan 8.360 nan 0.000 0.453 76 I N 0.491 121.087 120.570 0.044 0.000 2.151 76 I HA -0.299 3.871 4.170 0.000 0.000 0.243 76 I C 1.962 178.140 176.117 0.102 0.000 1.080 76 I CA 0.866 62.206 61.300 0.066 0.000 1.339 76 I CB -0.349 37.661 38.000 0.016 0.000 1.039 76 I HN 0.200 nan 8.210 nan 0.000 0.409 77 I N 0.731 121.368 120.570 0.111 0.000 2.252 77 I HA -0.239 3.932 4.170 0.000 0.000 0.245 77 I C 2.135 178.413 176.117 0.268 0.000 1.102 77 I CA 1.530 62.949 61.300 0.198 0.000 1.385 77 I CB -1.603 36.506 38.000 0.181 0.000 1.064 77 I HN 0.320 nan 8.210 nan 0.000 0.414 78 N N 0.994 119.787 118.700 0.154 0.000 2.289 78 N HA -0.135 4.605 4.740 0.000 0.000 0.184 78 N C 2.028 177.627 175.510 0.147 0.000 1.016 78 N CA 1.531 54.663 53.050 0.137 0.000 0.872 78 N CB -0.330 38.178 38.487 0.035 0.000 0.973 78 N HN 0.451 nan 8.380 nan 0.000 0.433 79 S N -0.949 114.815 115.700 0.107 0.000 2.447 79 S HA -0.075 4.395 4.470 0.000 0.000 0.233 79 S C 2.332 176.948 174.600 0.027 0.000 1.006 79 S CA 0.560 58.793 58.200 0.055 0.000 0.957 79 S CB -0.729 62.503 63.200 0.054 0.000 0.773 79 S HN 0.426 nan 8.310 nan 0.000 0.507 80 C N 0.439 119.803 119.300 0.106 0.000 2.486 80 C HA 0.265 4.725 4.460 0.000 0.000 0.279 80 C C 2.219 177.210 174.990 0.001 0.000 1.302 80 C CA 0.278 59.347 59.018 0.084 0.000 1.720 80 C CB -1.678 26.129 27.740 0.112 0.000 2.030 80 C HN 0.632 nan 8.230 nan 0.000 0.490 81 F N 1.020 120.989 119.950 0.030 0.000 2.234 81 F HA -0.013 4.514 4.527 0.000 0.000 0.299 81 F C 2.688 178.471 175.800 -0.028 0.000 1.087 81 F CA 1.382 59.390 58.000 0.013 0.000 1.340 81 F CB -0.410 38.585 39.000 -0.007 0.000 1.031 81 F HN 0.161 nan 8.300 nan 0.000 0.500 82 R N -0.226 120.337 120.500 0.103 0.000 2.062 82 R HA -0.068 4.272 4.340 0.000 0.000 0.229 82 R C 2.417 178.651 176.300 -0.110 0.000 1.128 82 R CA 1.240 57.342 56.100 0.004 0.000 0.960 82 R CB -0.693 29.599 30.300 -0.013 0.000 0.855 82 R HN 0.267 nan 8.270 nan 0.000 0.432 83 A N -0.238 122.407 122.820 -0.292 0.000 1.929 83 A HA -0.042 4.279 4.320 0.000 0.000 0.216 83 A C 1.432 178.636 177.584 -0.632 0.000 1.176 83 A CA 1.053 52.711 52.037 -0.633 0.000 0.628 83 A CB -0.082 18.229 19.000 -1.148 0.000 0.816 83 A HN 0.319 nan 8.150 nan 0.000 0.444 84 F N -2.671 117.280 119.950 0.001 0.000 2.817 84 F HA 0.386 4.913 4.527 0.000 0.000 0.333 84 F C 1.695 177.465 175.800 -0.050 0.000 1.085 84 F CA 0.311 58.294 58.000 -0.028 0.000 1.170 84 F CB 0.747 39.719 39.000 -0.045 0.000 1.066 84 F HN 0.338 nan 8.300 nan 0.000 0.564 85 G N 2.060 110.911 108.800 0.085 0.000 2.184 85 G HA2 -0.284 3.676 3.960 0.000 0.000 0.264 85 G HA3 -0.284 3.676 3.960 0.000 0.000 0.264 85 G C 0.168 175.073 174.900 0.008 0.000 0.975 85 G CA 0.357 45.511 45.100 0.091 0.000 0.642 85 G HN 0.526 nan 8.290 nan 0.000 0.536 86 R N -2.252 118.079 120.500 -0.282 0.000 2.712 86 R HA 0.667 5.008 4.340 0.000 0.000 0.272 86 R C -1.611 174.159 176.300 -0.882 0.000 1.032 86 R CA -0.452 55.291 56.100 -0.594 0.000 0.874 86 R CB 0.902 31.087 30.300 -0.192 0.000 1.256 86 R HN 0.610 nan 8.270 nan 0.000 0.468 87 C N 1.801 120.567 119.300 -0.890 0.000 2.571 87 C HA 0.387 4.847 4.460 0.000 0.000 0.343 87 C C -0.197 174.761 174.990 -0.053 0.000 1.082 87 C CA -0.319 58.469 59.018 -0.382 0.000 1.339 87 C CB 0.433 27.968 27.740 -0.342 0.000 1.893 87 C HN 1.016 nan 8.230 nan 0.000 0.445 88 D N 1.980 122.461 120.400 0.135 0.000 2.323 88 D HA 0.167 4.808 4.640 0.000 0.000 0.218 88 D C 0.060 176.607 176.300 0.412 0.000 0.973 88 D CA 0.757 54.907 54.000 0.250 0.000 0.890 88 D CB 0.418 41.335 40.800 0.194 0.000 1.011 88 D HN 0.365 nan 8.370 nan 0.000 0.499 89 V N 1.340 121.437 119.914 0.304 0.000 2.588 89 V HA 0.435 4.555 4.120 0.000 0.000 0.304 89 V C -1.282 174.785 176.094 -0.045 0.000 1.042 89 V CA -0.984 61.350 62.300 0.057 0.000 0.877 89 V CB 2.365 34.126 31.823 -0.104 0.000 0.996 89 V HN -0.002 nan 8.190 nan 0.000 0.425 90 L N 6.298 127.317 121.223 -0.340 0.000 2.356 90 L HA 0.798 5.138 4.340 0.000 0.000 0.277 90 L C -0.892 175.831 176.870 -0.246 0.000 0.996 90 L CA -0.098 54.556 54.840 -0.311 0.000 0.822 90 L CB 1.965 43.695 42.059 -0.549 0.000 1.256 90 L HN 0.412 nan 8.230 nan 0.000 0.413 91 V N 5.051 124.875 119.914 -0.151 0.000 2.376 91 V HA 0.450 4.570 4.120 0.000 0.000 0.287 91 V C -0.329 175.711 176.094 -0.091 0.000 1.015 91 V CA -0.698 61.530 62.300 -0.121 0.000 0.834 91 V CB 1.269 33.033 31.823 -0.098 0.000 1.001 91 V HN 0.728 nan 8.190 nan 0.000 0.428 92 N N 3.908 122.552 118.700 -0.094 0.000 2.555 92 N HA 0.123 4.863 4.740 0.000 0.000 0.244 92 N C 0.683 176.166 175.510 -0.044 0.000 1.114 92 N CA 0.124 53.131 53.050 -0.072 0.000 0.963 92 N CB 0.919 39.361 38.487 -0.075 0.000 1.276 92 N HN 0.796 nan 8.380 nan 0.000 0.510 93 N N 1.170 119.857 118.700 -0.022 0.000 2.397 93 N HA 0.071 4.811 4.740 0.000 0.000 0.190 93 N C 0.130 175.657 175.510 0.029 0.000 1.099 93 N CA -0.204 52.846 53.050 -0.001 0.000 0.876 93 N CB 0.358 38.849 38.487 0.006 0.000 1.143 93 N HN 0.362 nan 8.380 nan 0.000 0.468 94 A N 0.308 123.156 122.820 0.046 0.000 2.511 94 A HA 0.453 4.773 4.320 0.000 0.000 0.242 94 A C -0.021 177.608 177.584 0.076 0.000 1.069 94 A CA 0.266 52.354 52.037 0.086 0.000 0.763 94 A CB -0.010 19.058 19.000 0.113 0.000 1.001 94 A HN 0.286 nan 8.150 nan 0.000 0.498 95 S N 0.976 116.740 115.700 0.108 0.000 2.563 95 S HA 0.583 5.054 4.470 0.000 0.000 0.279 95 S C -0.559 174.149 174.600 0.181 0.000 1.155 95 S CA 0.042 58.324 58.200 0.136 0.000 0.928 95 S CB 0.843 64.131 63.200 0.147 0.000 1.107 95 S HN 2.004 nan 8.310 nan 0.000 0.462 96 A N 3.542 126.474 122.820 0.187 0.000 2.327 96 A HA 0.809 5.129 4.320 0.000 0.000 0.283 96 A C -0.786 176.934 177.584 0.226 0.000 1.127 96 A CA -0.398 51.759 52.037 0.200 0.000 0.810 96 A CB 0.161 19.248 19.000 0.145 0.000 1.066 96 A HN 1.315 nan 8.150 nan 0.000 0.492 97 F N 3.651 123.605 119.950 0.007 0.000 2.831 97 F HA 0.574 5.102 4.527 0.001 0.000 0.346 97 F C -1.474 174.374 175.800 0.080 0.000 1.224 97 F CA -0.499 57.436 58.000 -0.108 0.000 1.048 97 F CB 1.122 40.007 39.000 -0.191 0.000 1.339 97 F HN 0.736 nan 8.300 nan 0.000 0.514 98 Y N 4.162 124.241 120.300 -0.368 0.000 2.620 98 Y HA 0.641 5.189 4.550 -0.004 0.000 0.331 98 Y C -3.234 172.258 175.900 -0.679 0.000 1.173 98 Y CA -2.984 54.862 58.100 -0.424 0.000 1.076 98 Y CB 0.401 38.735 38.460 -0.209 0.000 1.336 98 Y HN 0.240 nan 8.280 nan 0.000 0.459 99 P HA 0.201 nan 4.420 nan 0.000 0.269 99 P C -0.394 176.665 177.300 -0.401 0.000 1.209 99 P CA 0.016 62.422 63.100 -1.156 0.000 0.776 99 P CB 1.105 32.264 31.700 -0.902 0.000 0.876 100 T N -1.018 113.334 114.554 -0.337 0.000 3.209 100 T HA 0.414 4.764 4.350 0.000 0.000 0.366 100 T C -2.805 171.834 174.700 -0.100 0.000 1.293 100 T CA -2.127 59.899 62.100 -0.124 0.000 1.417 100 T CB 0.086 68.921 68.868 -0.054 0.000 1.013 100 T HN 0.114 nan 8.240 nan 0.000 0.572 101 P HA 0.295 nan 4.420 nan 0.000 0.269 101 P C 0.753 178.037 177.300 -0.028 0.000 1.209 101 P CA -0.605 62.461 63.100 -0.057 0.000 0.776 101 P CB 0.892 32.560 31.700 -0.052 0.000 0.876 102 L N 1.078 122.293 121.223 -0.012 0.000 2.341 102 L HA 0.044 4.384 4.340 0.000 0.000 0.214 102 L C 0.857 177.724 176.870 -0.005 0.000 1.115 102 L CA 0.641 55.479 54.840 -0.005 0.000 0.820 102 L CB -0.039 42.022 42.059 0.003 0.000 0.944 102 L HN 0.180 nan 8.230 nan 0.000 0.452 114 K N 1.376 121.732 120.400 -0.073 0.000 2.436 114 K HA 0.414 4.734 4.320 0.000 0.000 0.275 114 K C 0.775 177.362 176.600 -0.022 0.000 0.999 114 K CA 0.459 56.715 56.287 -0.051 0.000 0.980 114 K CB 0.664 33.117 32.500 -0.079 0.000 0.919 114 K HN 0.679 nan 8.250 nan 0.000 0.484 115 T N -1.261 113.291 114.554 -0.004 0.000 2.828 115 T HA 0.014 4.364 4.350 0.000 0.000 0.290 115 T C 1.220 175.931 174.700 0.019 0.000 1.019 115 T CA -0.885 61.218 62.100 0.005 0.000 1.031 115 T CB 1.291 70.163 68.868 0.007 0.000 1.001 115 T HN 0.304 nan 8.240 nan 0.000 0.531 116 V N 1.568 121.492 119.914 0.018 0.000 2.407 116 V HA -0.137 3.983 4.120 0.000 0.000 0.248 116 V C 2.705 178.818 176.094 0.032 0.000 1.055 116 V CA 2.249 64.565 62.300 0.025 0.000 1.049 116 V CB -0.955 30.877 31.823 0.014 0.000 0.662 116 V HN 0.991 nan 8.190 nan 0.000 0.455 117 E N -0.871 119.344 120.200 0.024 0.000 2.204 117 E HA -0.189 4.161 4.350 0.000 0.000 0.194 117 E C 2.004 178.626 176.600 0.037 0.000 0.989 117 E CA 1.782 58.197 56.400 0.025 0.000 0.824 117 E CB -0.916 28.795 29.700 0.018 0.000 0.756 117 E HN 0.605 nan 8.360 nan 0.000 0.477 118 T N 1.687 116.267 114.554 0.043 0.000 2.770 118 T HA -0.110 4.241 4.350 0.000 0.000 0.263 118 T C 1.985 176.747 174.700 0.103 0.000 1.039 118 T CA 1.344 63.480 62.100 0.060 0.000 1.142 118 T CB -0.126 68.770 68.868 0.047 0.000 0.868 118 T HN 0.226 nan 8.240 nan 0.000 0.435 119 Q N 0.431 120.305 119.800 0.122 0.000 2.061 119 Q HA -0.087 4.254 4.340 0.000 0.000 0.204 119 Q C 2.572 178.636 176.000 0.107 0.000 0.984 119 Q CA 1.230 57.152 55.803 0.198 0.000 0.846 119 Q CB -0.525 28.330 28.738 0.195 0.000 0.902 119 Q HN 0.309 nan 8.270 nan 0.000 0.421 120 V N 1.080 121.031 119.914 0.062 0.000 2.287 120 V HA -0.320 3.801 4.120 0.000 0.000 0.248 120 V C 2.288 178.402 176.094 0.033 0.000 1.053 120 V CA 1.975 64.295 62.300 0.033 0.000 1.027 120 V CB -1.005 30.831 31.823 0.021 0.000 0.646 120 V HN 0.441 nan 8.190 nan 0.000 0.447 121 A N -0.786 122.060 122.820 0.043 0.000 1.933 121 A HA -0.231 4.090 4.320 0.000 0.000 0.218 121 A C 2.178 179.789 177.584 0.046 0.000 1.175 121 A CA 1.910 53.970 52.037 0.039 0.000 0.628 121 A CB -0.384 18.640 19.000 0.038 0.000 0.814 121 A HN 0.660 nan 8.150 nan 0.000 0.444 122 E N -0.452 119.794 120.200 0.077 0.000 2.051 122 E HA -0.019 4.331 4.350 0.000 0.000 0.189 122 E C 1.967 178.599 176.600 0.052 0.000 0.979 122 E CA 0.892 57.349 56.400 0.094 0.000 0.803 122 E CB -0.192 29.630 29.700 0.203 0.000 0.761 122 E HN 0.588 nan 8.360 nan 0.000 0.451 123 L N 0.829 122.058 121.223 0.008 0.000 2.131 123 L HA -0.107 4.233 4.340 0.000 0.000 0.206 123 L C 2.252 179.124 176.870 0.002 0.000 1.087 123 L CA 0.446 55.268 54.840 -0.029 0.000 0.767 123 L CB -0.111 41.885 42.059 -0.105 0.000 0.917 123 L HN 0.183 nan 8.230 nan 0.000 0.441 124 I N -0.391 120.180 120.570 0.001 0.000 2.480 124 I HA -0.034 4.137 4.170 0.000 0.000 0.251 124 I C 2.622 178.741 176.117 0.003 0.000 1.124 124 I CA 1.253 62.550 61.300 -0.005 0.000 1.444 124 I CB -1.906 36.089 38.000 -0.009 0.000 1.098 124 I HN 0.173 nan 8.210 nan 0.000 0.428 125 G N 1.674 110.483 108.800 0.014 0.000 2.459 125 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 125 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 125 G C 1.747 176.657 174.900 0.016 0.000 1.183 125 G CA 2.005 47.116 45.100 0.018 0.000 0.776 125 G HN 0.462 nan 8.290 nan 0.000 0.552 126 T N -0.969 113.598 114.554 0.021 0.000 2.812 126 T HA -0.059 4.291 4.350 0.000 0.000 0.264 126 T C 2.067 176.779 174.700 0.020 0.000 1.042 126 T CA 1.345 63.459 62.100 0.024 0.000 1.140 126 T CB -0.240 68.659 68.868 0.052 0.000 0.870 126 T HN 0.186 nan 8.240 nan 0.000 0.445 127 N N 1.404 120.115 118.700 0.018 0.000 2.416 127 N HA 0.269 5.009 4.740 0.000 0.000 0.177 127 N C 1.633 177.130 175.510 -0.022 0.000 1.036 127 N CA 1.141 54.187 53.050 -0.008 0.000 0.901 127 N CB 0.168 38.631 38.487 -0.040 0.000 0.976 127 N HN 0.666 nan 8.380 nan 0.000 0.444 128 A N -0.323 122.493 122.820 -0.006 0.000 1.780 128 A HA 0.314 4.635 4.320 0.000 0.000 0.208 128 A C 1.865 179.478 177.584 0.047 0.000 1.761 128 A CA -0.209 51.829 52.037 0.001 0.000 1.183 128 A CB -0.043 18.942 19.000 -0.024 0.000 1.162 128 A HN 0.003 nan 8.150 nan 0.000 0.472 129 I N 0.629 121.228 120.570 0.049 0.000 2.277 129 I HA -0.106 4.064 4.170 0.000 0.000 0.243 129 I C 2.907 179.117 176.117 0.154 0.000 1.094 129 I CA 1.130 62.496 61.300 0.110 0.000 1.393 129 I CB -0.258 37.781 38.000 0.065 0.000 1.078 129 I HN 0.327 nan 8.210 nan 0.000 0.417 130 A N 1.497 124.356 122.820 0.066 0.000 1.883 130 A HA -0.126 4.194 4.320 0.000 0.000 0.217 130 A C 0.045 177.634 177.584 0.007 0.000 1.186 130 A CA 1.835 53.884 52.037 0.020 0.000 0.624 130 A CB -2.014 16.971 19.000 -0.025 0.000 0.822 130 A HN 0.252 nan 8.150 nan 0.000 0.444 131 P HA -0.192 nan 4.420 nan 0.000 0.216 131 P C 1.468 178.790 177.300 0.036 0.000 1.150 131 P CA 1.322 64.423 63.100 0.001 0.000 0.843 131 P CB -0.176 31.527 31.700 0.005 0.000 0.787 132 F N 0.162 120.086 119.950 -0.042 0.000 2.113 132 F HA -0.129 4.399 4.527 0.002 0.000 0.297 132 F C 1.860 177.645 175.800 -0.025 0.000 1.103 132 F CA 1.469 59.450 58.000 -0.033 0.000 1.248 132 F CB -1.018 37.966 39.000 -0.027 0.000 0.999 132 F HN -0.256 nan 8.300 nan 0.000 0.475 133 L N -0.127 120.924 121.223 -0.287 0.000 2.156 133 L HA -0.162 4.178 4.340 0.000 0.000 0.208 133 L C 2.472 179.203 176.870 -0.232 0.000 1.095 133 L CA 0.832 55.450 54.840 -0.369 0.000 0.770 133 L CB -0.681 41.306 42.059 -0.119 0.000 0.914 133 L HN 0.235 nan 8.230 nan 0.000 0.439 134 L N -0.849 120.294 121.223 -0.134 0.000 2.093 134 L HA -0.174 4.166 4.340 0.000 0.000 0.208 134 L C 2.606 179.446 176.870 -0.050 0.000 1.085 134 L CA 1.308 56.102 54.840 -0.075 0.000 0.755 134 L CB -0.683 41.333 42.059 -0.072 0.000 0.904 134 L HN 0.247 nan 8.230 nan 0.000 0.435 135 T N -0.485 114.005 114.554 -0.106 0.000 2.708 135 T HA -0.213 4.137 4.350 0.000 0.000 0.266 135 T C 1.953 176.605 174.700 -0.079 0.000 1.037 135 T CA 1.338 63.390 62.100 -0.080 0.000 1.146 135 T CB -0.151 68.665 68.868 -0.087 0.000 0.865 135 T HN 0.199 nan 8.240 nan 0.000 0.435 136 M N 1.097 120.550 119.600 -0.245 0.000 2.082 136 M HA -0.155 4.325 4.480 0.000 0.000 0.258 136 M C 2.687 178.906 176.300 -0.135 0.000 1.071 136 M CA 1.660 56.808 55.300 -0.255 0.000 1.103 136 M CB -0.559 31.789 32.600 -0.421 0.000 1.307 136 M HN 0.202 nan 8.290 nan 0.000 0.409 137 S N 0.214 115.855 115.700 -0.099 0.000 2.356 137 S HA -0.147 4.324 4.470 0.000 0.000 0.223 137 S C 1.587 176.196 174.600 0.015 0.000 1.032 137 S CA 1.270 59.439 58.200 -0.050 0.000 1.005 137 S CB -0.592 62.590 63.200 -0.031 0.000 0.867 137 S HN 0.417 nan 8.310 nan 0.000 0.449 138 F N 2.683 122.602 119.950 -0.051 0.000 2.065 138 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 138 F C 2.385 178.178 175.800 -0.012 0.000 1.112 138 F CA 1.449 59.456 58.000 0.012 0.000 1.212 138 F CB -0.705 38.293 39.000 -0.004 0.000 0.975 138 F HN 0.186 nan 8.300 nan 0.000 0.476 139 A N -0.382 122.493 122.820 0.092 0.000 1.902 139 A HA -0.223 4.097 4.320 0.000 0.000 0.217 139 A C 2.095 179.565 177.584 -0.190 0.000 1.181 139 A CA 1.783 53.771 52.037 -0.082 0.000 0.623 139 A CB -0.849 18.078 19.000 -0.121 0.000 0.818 139 A HN 0.630 nan 8.150 nan 0.000 0.443 140 Q N -1.224 118.478 119.800 -0.162 0.000 2.230 140 Q HA -0.016 4.324 4.340 0.000 0.000 0.202 140 Q C 2.036 177.924 176.000 -0.186 0.000 0.963 140 Q CA 0.562 56.267 55.803 -0.163 0.000 0.866 140 Q CB 0.008 28.663 28.738 -0.138 0.000 0.931 140 Q HN 0.336 nan 8.270 nan 0.000 0.452 141 R N 0.280 120.640 120.500 -0.233 0.000 2.236 141 R HA 0.039 4.379 4.340 0.000 0.000 0.208 141 R C 0.638 176.751 176.300 -0.312 0.000 1.036 141 R CA 0.527 56.399 56.100 -0.380 0.000 1.001 141 R CB 0.098 30.062 30.300 -0.561 0.000 0.896 141 R HN 0.329 nan 8.270 nan 0.000 0.464 153 N N 2.172 120.903 118.700 0.051 0.000 2.790 153 N HA 0.400 5.141 4.740 0.000 0.000 0.256 153 N C -1.285 174.288 175.510 0.104 0.000 1.409 153 N CA -0.433 52.655 53.050 0.064 0.000 0.799 153 N CB 0.230 38.748 38.487 0.051 0.000 1.170 153 N HN 0.731 nan 8.380 nan 0.000 0.507 154 L N 1.347 122.645 121.223 0.125 0.000 2.305 154 L HA 0.564 4.905 4.340 0.000 0.000 0.281 154 L C 0.315 177.276 176.870 0.151 0.000 1.085 154 L CA -0.451 54.514 54.840 0.209 0.000 0.813 154 L CB 1.085 43.300 42.059 0.260 0.000 1.157 154 L HN 0.507 nan 8.230 nan 0.000 0.436 155 S N 2.990 118.754 115.700 0.106 0.000 2.537 155 S HA 0.733 5.204 4.470 0.000 0.000 0.270 155 S C -1.002 173.462 174.600 -0.227 0.000 1.142 155 S CA -0.882 57.293 58.200 -0.043 0.000 0.870 155 S CB 1.620 64.787 63.200 -0.055 0.000 1.112 155 S HN 0.410 nan 8.310 nan 0.000 0.466 156 I N 1.775 122.191 120.570 -0.258 0.000 2.474 156 I HA 0.597 4.767 4.170 0.000 0.000 0.294 156 I C -1.056 174.944 176.117 -0.196 0.000 1.005 156 I CA -1.094 60.008 61.300 -0.329 0.000 1.113 156 I CB 2.149 39.931 38.000 -0.364 0.000 1.289 156 I HN 0.509 nan 8.210 nan 0.000 0.436 157 V N 5.539 125.346 119.914 -0.180 0.000 2.444 157 V HA 0.386 4.506 4.120 0.000 0.000 0.294 157 V C -0.454 175.576 176.094 -0.106 0.000 1.022 157 V CA -0.798 61.428 62.300 -0.124 0.000 0.850 157 V CB 1.614 33.371 31.823 -0.110 0.000 0.992 157 V HN 0.623 nan 8.190 nan 0.000 0.426 158 N N 4.605 123.254 118.700 -0.085 0.000 2.426 158 N HA 0.400 5.140 4.740 0.000 0.000 0.275 158 N C -0.804 174.671 175.510 -0.059 0.000 1.019 158 N CA -0.568 52.440 53.050 -0.071 0.000 0.941 158 N CB 2.189 40.638 38.487 -0.063 0.000 1.123 158 N HN 0.414 nan 8.380 nan 0.000 0.486 159 L N 2.859 124.050 121.223 -0.053 0.000 2.342 159 L HA 0.231 4.572 4.340 0.000 0.000 0.285 159 L C 0.634 177.473 176.870 -0.051 0.000 1.095 159 L CA -0.040 54.772 54.840 -0.046 0.000 0.843 159 L CB -0.461 41.577 42.059 -0.036 0.000 1.201 159 L HN 0.555 nan 8.230 nan 0.000 0.445 160 C N 2.378 121.643 119.300 -0.059 0.000 1.860 160 C HA 0.507 4.967 4.460 0.000 0.000 0.305 160 C C 0.499 175.445 174.990 -0.073 0.000 2.992 160 C CA -0.596 58.375 59.018 -0.079 0.000 1.874 160 C CB 1.456 29.144 27.740 -0.087 0.000 2.420 160 C HN 0.720 nan 8.230 nan 0.000 0.313 161 D N -1.052 119.295 120.400 -0.088 0.000 2.764 161 D HA 0.382 5.023 4.640 0.000 0.000 0.227 161 D C 0.115 176.375 176.300 -0.067 0.000 1.347 161 D CA -0.140 53.822 54.000 -0.064 0.000 0.953 161 D CB 1.774 42.550 40.800 -0.040 0.000 1.476 161 D HN 0.547 nan 8.370 nan 0.000 0.585 162 A N 3.732 126.525 122.820 -0.045 0.000 2.121 162 A HA -0.075 4.246 4.320 0.000 0.000 0.218 162 A C 1.490 179.066 177.584 -0.013 0.000 1.154 162 A CA 0.849 52.868 52.037 -0.031 0.000 0.679 162 A CB -0.116 18.873 19.000 -0.018 0.000 0.795 162 A HN 0.535 nan 8.150 nan 0.000 0.458 163 M N 0.487 120.086 119.600 -0.001 0.000 2.493 163 M HA 0.067 4.547 4.480 0.000 0.000 0.244 163 M C 1.684 178.009 176.300 0.041 0.000 1.182 163 M CA 0.138 55.460 55.300 0.036 0.000 0.981 163 M CB -0.754 31.882 32.600 0.060 0.000 1.551 163 M HN 0.369 nan 8.290 nan 0.000 0.476 164 V N -1.351 118.549 119.914 -0.024 0.000 2.392 164 V HA -0.211 3.909 4.120 0.000 0.000 0.249 164 V C 1.485 177.637 176.094 0.095 0.000 1.059 164 V CA 1.918 64.177 62.300 -0.069 0.000 1.051 164 V CB -0.757 30.824 31.823 -0.405 0.000 0.658 164 V HN 0.298 nan 8.190 nan 0.000 0.455 165 D N -0.150 120.296 120.400 0.077 0.000 2.347 165 D HA 0.036 4.676 4.640 0.000 0.000 0.213 165 D C 1.018 177.385 176.300 0.111 0.000 0.985 165 D CA 0.674 54.749 54.000 0.125 0.000 0.879 165 D CB 0.116 40.968 40.800 0.086 0.000 0.919 165 D HN 0.625 nan 8.370 nan 0.000 0.526 166 Q N 1.117 120.979 119.800 0.103 0.000 2.851 166 Q HA 0.225 4.566 4.340 0.000 0.000 0.331 166 Q C -2.426 173.652 176.000 0.131 0.000 0.979 166 Q CA -1.396 54.471 55.803 0.108 0.000 0.955 166 Q CB 1.978 30.774 28.738 0.096 0.000 1.298 166 Q HN 0.086 nan 8.270 nan 0.000 0.432 167 P HA 0.090 nan 4.420 nan 0.000 0.274 167 P C -0.211 177.194 177.300 0.176 0.000 1.231 167 P CA -0.407 62.795 63.100 0.169 0.000 0.790 167 P CB 1.021 32.836 31.700 0.192 0.000 0.951 168 C N 2.281 121.674 119.300 0.155 0.000 2.676 168 C HA 0.206 4.666 4.460 0.000 0.000 0.416 168 C C 1.220 176.393 174.990 0.305 0.000 1.299 168 C CA -0.164 58.954 59.018 0.167 0.000 2.048 168 C CB -0.838 26.828 27.740 -0.124 0.000 2.713 168 C HN 0.601 nan 8.230 nan 0.000 0.624 169 M N 3.602 123.383 119.600 0.302 0.000 2.252 169 M HA 0.369 4.849 4.480 0.000 0.000 0.348 169 M C 0.911 177.403 176.300 0.320 0.000 1.334 169 M CA 1.383 56.840 55.300 0.261 0.000 1.071 169 M CB -0.095 32.617 32.600 0.187 0.000 1.763 169 M HN 1.071 nan 8.290 nan 0.000 0.452 170 A N 4.063 126.994 122.820 0.185 0.000 2.887 170 A HA -0.213 4.107 4.320 0.000 0.000 0.257 170 A C 0.068 177.596 177.584 -0.094 0.000 1.372 170 A CA 1.151 53.209 52.037 0.035 0.000 0.879 170 A CB -2.656 16.314 19.000 -0.049 0.000 1.082 170 A HN 0.771 nan 8.150 nan 0.000 0.703 171 F N 0.380 120.355 119.950 0.042 0.000 2.963 171 F HA 0.304 4.832 4.527 0.002 0.000 0.321 171 F C 1.662 177.526 175.800 0.107 0.000 1.234 171 F CA 0.645 58.677 58.000 0.054 0.000 1.296 171 F CB 0.418 39.467 39.000 0.081 0.000 0.981 171 F HN 0.179 nan 8.300 nan 0.000 0.507 172 S N 0.255 116.048 115.700 0.155 0.000 2.353 172 S HA -0.184 4.286 4.470 0.000 0.000 0.222 172 S C 2.236 176.895 174.600 0.098 0.000 1.035 172 S CA 1.347 59.615 58.200 0.113 0.000 1.025 172 S CB -0.256 62.975 63.200 0.052 0.000 0.902 172 S HN 0.462 nan 8.310 nan 0.000 0.440 173 L N -0.204 121.058 121.223 0.066 0.000 2.083 173 L HA -0.143 4.198 4.340 0.000 0.000 0.209 173 L C 2.374 179.285 176.870 0.069 0.000 1.083 173 L CA 1.517 56.380 54.840 0.039 0.000 0.752 173 L CB -0.496 41.564 42.059 0.002 0.000 0.899 173 L HN 0.382 nan 8.230 nan 0.000 0.433 174 Y N 0.625 120.941 120.300 0.025 0.000 2.200 174 Y HA -0.275 4.274 4.550 -0.001 0.000 0.290 174 Y C 2.508 178.482 175.900 0.122 0.000 1.137 174 Y CA 1.888 60.038 58.100 0.085 0.000 1.163 174 Y CB -0.368 38.216 38.460 0.206 0.000 0.988 174 Y HN 0.194 nan 8.280 nan 0.000 0.518 175 N N -0.026 118.733 118.700 0.098 0.000 2.142 175 N HA -0.197 4.544 4.740 0.000 0.000 0.186 175 N C 1.805 177.356 175.510 0.069 0.000 1.023 175 N CA 1.705 54.789 53.050 0.058 0.000 0.852 175 N CB -0.167 38.447 38.487 0.211 0.000 0.998 175 N HN 0.460 nan 8.380 nan 0.000 0.424 176 M N 0.050 119.673 119.600 0.038 0.000 2.159 176 M HA -0.069 4.411 4.480 0.000 0.000 0.263 176 M C 2.305 178.600 176.300 -0.008 0.000 1.063 176 M CA 1.597 56.906 55.300 0.015 0.000 1.110 176 M CB -0.420 32.175 32.600 -0.008 0.000 1.374 176 M HN 0.184 nan 8.290 nan 0.000 0.411 177 G N 0.375 109.133 108.800 -0.069 0.000 2.418 177 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 177 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 177 G C 1.690 176.510 174.900 -0.134 0.000 1.158 177 G CA 0.673 45.714 45.100 -0.098 0.000 0.771 177 G HN 0.229 nan 8.290 nan 0.000 0.545 178 K N 0.103 120.355 120.400 -0.247 0.000 2.217 178 K HA 0.014 4.334 4.320 0.000 0.000 0.202 178 K C 2.036 178.532 176.600 -0.173 0.000 1.051 178 K CA 0.498 56.632 56.287 -0.255 0.000 0.952 178 K CB -0.436 31.817 32.500 -0.412 0.000 0.736 178 K HN 0.408 nan 8.250 nan 0.000 0.453 179 H N 0.383 119.378 119.070 -0.126 0.000 2.357 179 H HA 0.005 4.561 4.556 0.000 0.000 0.301 179 H C 1.857 177.144 175.328 -0.068 0.000 1.082 179 H CA 1.444 57.445 56.048 -0.078 0.000 1.342 179 H CB 0.249 29.975 29.762 -0.060 0.000 1.389 179 H HN 0.166 nan 8.280 nan 0.000 0.511 180 A N 0.888 123.736 122.820 0.048 0.000 1.972 180 A HA -0.122 4.198 4.320 0.000 0.000 0.219 180 A C 2.434 180.005 177.584 -0.022 0.000 1.169 180 A CA 0.942 52.977 52.037 -0.003 0.000 0.635 180 A CB -0.572 18.411 19.000 -0.028 0.000 0.810 180 A HN 0.265 nan 8.150 nan 0.000 0.446 181 L N -0.235 120.964 121.223 -0.040 0.000 2.093 181 L HA -0.069 4.272 4.340 0.000 0.000 0.208 181 L C 2.394 179.237 176.870 -0.045 0.000 1.085 181 L CA 1.554 56.368 54.840 -0.045 0.000 0.755 181 L CB -0.448 41.571 42.059 -0.067 0.000 0.904 181 L HN 0.162 nan 8.230 nan 0.000 0.435 182 V N -0.148 119.730 119.914 -0.061 0.000 2.295 182 V HA -0.231 3.889 4.120 0.000 0.000 0.246 182 V C 2.607 178.688 176.094 -0.022 0.000 1.049 182 V CA 1.826 64.093 62.300 -0.054 0.000 1.024 182 V CB -1.636 30.137 31.823 -0.083 0.000 0.648 182 V HN 0.602 nan 8.190 nan 0.000 0.447 183 G N -0.055 108.741 108.800 -0.007 0.000 2.446 183 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 183 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 183 G C 1.599 176.498 174.900 -0.002 0.000 1.168 183 G CA 1.300 46.400 45.100 -0.001 0.000 0.771 183 G HN 0.454 nan 8.290 nan 0.000 0.551 184 L N 0.967 122.190 121.223 -0.000 0.000 2.017 184 L HA -0.030 4.310 4.340 0.000 0.000 0.208 184 L C 2.905 179.784 176.870 0.016 0.000 1.073 184 L CA 2.775 57.629 54.840 0.024 0.000 0.745 184 L CB -1.084 41.002 42.059 0.044 0.000 0.894 184 L HN 0.201 nan 8.230 nan 0.000 0.432 185 T N -0.514 114.037 114.554 -0.006 0.000 2.699 185 T HA -0.253 4.097 4.350 0.000 0.000 0.268 185 T C 1.825 176.518 174.700 -0.012 0.000 1.036 185 T CA 2.042 64.131 62.100 -0.018 0.000 1.147 185 T CB -0.261 68.588 68.868 -0.032 0.000 0.862 185 T HN 0.526 nan 8.240 nan 0.000 0.446 186 Q N 0.339 120.135 119.800 -0.007 0.000 2.083 186 Q HA 0.015 4.355 4.340 0.000 0.000 0.198 186 Q C 2.788 178.792 176.000 0.006 0.000 0.969 186 Q CA 1.133 56.934 55.803 -0.003 0.000 0.838 186 Q CB -0.124 28.613 28.738 -0.002 0.000 0.900 186 Q HN 0.365 nan 8.270 nan 0.000 0.436 187 S N 0.750 116.458 115.700 0.014 0.000 2.355 187 S HA -0.128 4.342 4.470 0.000 0.000 0.222 187 S C 2.051 176.673 174.600 0.037 0.000 1.031 187 S CA 1.079 59.295 58.200 0.026 0.000 0.993 187 S CB -0.227 62.992 63.200 0.032 0.000 0.859 187 S HN 0.490 nan 8.310 nan 0.000 0.453 188 A N 1.326 124.168 122.820 0.038 0.000 1.969 188 A HA 0.183 4.503 4.320 0.000 0.000 0.218 188 A C 2.297 179.896 177.584 0.024 0.000 1.169 188 A CA 1.581 53.639 52.037 0.035 0.000 0.635 188 A CB -0.946 18.069 19.000 0.025 0.000 0.810 188 A HN 0.499 nan 8.150 nan 0.000 0.445 189 A N -0.381 122.445 122.820 0.009 0.000 1.877 189 A HA -0.061 4.259 4.320 0.000 0.000 0.216 189 A C 2.133 179.723 177.584 0.011 0.000 1.186 189 A CA 1.742 53.779 52.037 -0.001 0.000 0.620 189 A CB -0.629 18.360 19.000 -0.018 0.000 0.822 189 A HN 0.580 nan 8.150 nan 0.000 0.443 190 L N -0.215 121.018 121.223 0.016 0.000 1.994 190 L HA -0.146 4.194 4.340 0.000 0.000 0.208 190 L C 2.383 179.283 176.870 0.050 0.000 1.071 190 L CA 2.662 57.516 54.840 0.023 0.000 0.745 190 L CB -0.482 41.590 42.059 0.021 0.000 0.892 190 L HN 0.604 nan 8.230 nan 0.000 0.431 191 E N -0.984 119.256 120.200 0.067 0.000 2.158 191 E HA -0.133 4.217 4.350 0.000 0.000 0.191 191 E C 2.001 178.710 176.600 0.182 0.000 0.982 191 E CA 0.759 57.224 56.400 0.108 0.000 0.823 191 E CB -0.009 29.745 29.700 0.090 0.000 0.766 191 E HN 0.552 nan 8.360 nan 0.000 0.468 192 L N -0.063 121.244 121.223 0.140 0.000 2.567 192 L HA 0.212 4.552 4.340 0.000 0.000 0.225 192 L C 2.329 179.335 176.870 0.226 0.000 1.119 192 L CA 0.260 55.217 54.840 0.195 0.000 0.871 192 L CB -0.031 42.074 42.059 0.077 0.000 1.036 192 L HN 0.131 nan 8.230 nan 0.000 0.459 193 A N 1.470 124.369 122.820 0.130 0.000 1.908 193 A HA -0.119 4.201 4.320 0.000 0.000 0.218 193 A C 0.022 177.645 177.584 0.065 0.000 1.181 193 A CA 1.536 53.615 52.037 0.069 0.000 0.627 193 A CB -1.609 17.398 19.000 0.012 0.000 0.818 193 A HN 0.281 nan 8.150 nan 0.000 0.445 194 P HA -0.135 nan 4.420 nan 0.000 0.219 194 P C 0.486 177.707 177.300 -0.131 0.000 1.146 194 P CA 1.010 64.062 63.100 -0.080 0.000 0.808 194 P CB -0.179 31.407 31.700 -0.190 0.000 0.779 195 Y N -1.612 118.698 120.300 0.017 0.000 2.529 195 Y HA 0.298 4.849 4.550 0.001 0.000 0.290 195 Y C 1.876 177.793 175.900 0.029 0.000 1.177 195 Y CA 0.623 58.736 58.100 0.022 0.000 1.305 195 Y CB -0.668 37.809 38.460 0.028 0.000 1.047 195 Y HN -0.017 nan 8.280 nan 0.000 0.522 196 G N 0.860 109.751 108.800 0.151 0.000 2.136 196 G HA2 -0.293 3.667 3.960 0.000 0.000 0.242 196 G HA3 -0.293 3.667 3.960 0.000 0.000 0.242 196 G C -0.063 174.908 174.900 0.118 0.000 0.989 196 G CA -0.000 45.161 45.100 0.103 0.000 0.682 196 G HN 0.329 nan 8.290 nan 0.000 0.522 197 I N 1.071 121.730 120.570 0.148 0.000 2.304 197 I HA 0.373 4.543 4.170 0.000 0.000 0.291 197 I C 0.880 177.039 176.117 0.071 0.000 1.018 197 I CA -0.718 60.668 61.300 0.143 0.000 1.260 197 I CB 0.928 39.049 38.000 0.202 0.000 1.390 197 I HN 0.012 nan 8.210 nan 0.000 0.475 198 R N 5.255 125.774 120.500 0.031 0.000 2.308 198 R HA 0.569 4.909 4.340 0.000 0.000 0.305 198 R C -1.003 175.271 176.300 -0.043 0.000 1.053 198 R CA -0.645 55.444 56.100 -0.018 0.000 0.957 198 R CB 1.626 31.901 30.300 -0.041 0.000 1.022 198 R HN 0.346 nan 8.270 nan 0.000 0.461 199 V N 4.241 124.127 119.914 -0.047 0.000 2.378 199 V HA 0.328 4.448 4.120 0.000 0.000 0.288 199 V C -0.274 175.784 176.094 -0.060 0.000 1.016 199 V CA -0.784 61.478 62.300 -0.064 0.000 0.840 199 V CB 1.224 33.018 31.823 -0.048 0.000 0.994 199 V HN 0.783 nan 8.190 nan 0.000 0.431 200 N N 2.346 121.004 118.700 -0.071 0.000 2.761 200 N HA 0.778 5.519 4.740 0.000 0.000 0.283 200 N C -0.279 175.198 175.510 -0.055 0.000 1.377 200 N CA -0.365 52.651 53.050 -0.056 0.000 0.791 200 N CB 2.727 41.179 38.487 -0.057 0.000 1.540 200 N HN 0.765 nan 8.380 nan 0.000 0.539 201 G N -0.594 108.183 108.800 -0.039 0.000 2.612 201 G HA2 0.574 4.534 3.960 0.000 0.000 0.298 201 G HA3 0.574 4.534 3.960 0.000 0.000 0.298 201 G C -1.477 173.409 174.900 -0.024 0.000 1.336 201 G CA -0.296 44.780 45.100 -0.040 0.000 0.953 201 G HN 0.250 nan 8.290 nan 0.000 0.482 202 V N 0.533 120.430 119.914 -0.028 0.000 2.487 202 V HA 0.719 4.839 4.120 0.000 0.000 0.298 202 V C 0.134 176.210 176.094 -0.031 0.000 1.028 202 V CA -0.674 61.615 62.300 -0.018 0.000 0.860 202 V CB 1.554 33.370 31.823 -0.013 0.000 0.991 202 V HN 1.176 nan 8.190 nan 0.000 0.427 203 A N 7.429 130.232 122.820 -0.029 0.000 2.399 203 A HA 0.834 5.154 4.320 0.000 0.000 0.327 203 A C -2.819 174.743 177.584 -0.037 0.000 1.367 203 A CA -1.640 50.373 52.037 -0.039 0.000 0.842 203 A CB 0.713 19.686 19.000 -0.044 0.000 1.142 203 A HN 0.588 nan 8.150 nan 0.000 0.495 204 P HA 0.313 nan 4.420 nan 0.000 0.274 204 P C 0.964 178.230 177.300 -0.056 0.000 1.231 204 P CA 0.119 63.188 63.100 -0.051 0.000 0.790 204 P CB 1.434 33.093 31.700 -0.068 0.000 0.951 205 G N 1.245 110.018 108.800 -0.045 0.000 2.558 205 G HA2 0.225 4.185 3.960 0.000 0.000 0.218 205 G HA3 0.225 4.185 3.960 0.000 0.000 0.218 205 G C -0.257 174.592 174.900 -0.086 0.000 1.567 205 G CA 0.174 45.252 45.100 -0.038 0.000 0.950 205 G HN 0.529 nan 8.290 nan 0.000 0.517 206 V N -1.028 118.850 119.914 -0.060 0.000 2.357 206 V HA 0.735 4.855 4.120 0.000 0.000 0.284 206 V C 0.053 176.098 176.094 -0.082 0.000 1.018 206 V CA -0.184 62.052 62.300 -0.108 0.000 0.841 206 V CB 0.797 32.581 31.823 -0.065 0.000 0.991 206 V HN 0.439 nan 8.190 nan 0.000 0.437 207 S N 4.739 120.370 115.700 -0.115 0.000 4.093 207 S HA 0.594 5.065 4.470 0.000 0.000 0.213 207 S C 0.261 174.807 174.600 -0.090 0.000 1.039 207 S CA -0.797 57.352 58.200 -0.085 0.000 1.687 207 S CB 0.417 63.566 63.200 -0.084 0.000 0.882 207 S HN 0.794 nan 8.310 nan 0.000 0.701 208 L N 2.747 123.920 121.223 -0.084 0.000 2.615 208 L HA 0.135 4.475 4.340 0.000 0.000 0.271 208 L C -0.467 176.336 176.870 -0.112 0.000 1.183 208 L CA -0.152 54.642 54.840 -0.077 0.000 0.933 208 L CB -0.376 41.648 42.059 -0.059 0.000 1.199 208 L HN 0.451 nan 8.230 nan 0.000 0.487 209 L N 5.811 126.976 121.223 -0.097 0.000 2.464 209 L HA 0.268 4.608 4.340 0.000 0.000 0.264 209 L C -1.759 175.062 176.870 -0.082 0.000 1.199 209 L CA -1.653 53.115 54.840 -0.120 0.000 0.818 209 L CB -0.129 41.879 42.059 -0.085 0.000 1.102 209 L HN 0.403 nan 8.230 nan 0.000 0.473 210 P HA -0.050 nan 4.420 nan 0.000 0.266 210 P C 0.714 178.020 177.300 0.011 0.000 1.195 210 P CA -0.252 62.845 63.100 -0.005 0.000 0.768 210 P CB 0.547 32.282 31.700 0.058 0.000 0.838 211 V N 0.646 120.572 119.914 0.021 0.000 2.626 211 V HA -0.129 3.991 4.120 0.000 0.000 0.252 211 V C 1.638 177.748 176.094 0.026 0.000 1.067 211 V CA 1.817 64.128 62.300 0.019 0.000 1.081 211 V CB -1.761 30.073 31.823 0.018 0.000 0.686 211 V HN 0.512 nan 8.190 nan 0.000 0.468 212 A N -0.611 122.232 122.820 0.038 0.000 2.251 212 A HA 0.397 4.717 4.320 0.000 0.000 0.209 212 A C 1.277 178.888 177.584 0.045 0.000 1.187 212 A CA 0.129 52.190 52.037 0.039 0.000 0.823 212 A CB -0.364 18.662 19.000 0.043 0.000 0.846 212 A HN 0.583 nan 8.150 nan 0.000 0.486 213 M N 1.338 120.966 119.600 0.046 0.000 2.162 213 M HA 0.384 4.864 4.480 0.000 0.000 0.356 213 M C 0.642 176.972 176.300 0.049 0.000 1.303 213 M CA -0.183 55.149 55.300 0.053 0.000 1.116 213 M CB 0.615 33.242 32.600 0.044 0.000 1.632 213 M HN 0.305 nan 8.290 nan 0.000 0.469 214 G N 2.804 111.638 108.800 0.056 0.000 2.544 214 G HA2 0.021 3.982 3.960 0.000 0.000 0.242 214 G HA3 0.021 3.982 3.960 0.000 0.000 0.242 214 G C 0.363 175.296 174.900 0.055 0.000 1.247 214 G CA -0.352 44.778 45.100 0.050 0.000 0.840 214 G HN 0.935 nan 8.290 nan 0.000 0.578 215 E N 0.150 120.377 120.200 0.044 0.000 2.118 215 E HA -0.165 4.186 4.350 0.000 0.000 0.195 215 E C 2.150 178.781 176.600 0.052 0.000 0.992 215 E CA 1.688 58.114 56.400 0.043 0.000 0.804 215 E CB -0.017 29.701 29.700 0.031 0.000 0.741 215 E HN 0.750 nan 8.360 nan 0.000 0.458 216 E N -0.089 120.140 120.200 0.049 0.000 2.150 216 E HA -0.209 4.141 4.350 0.000 0.000 0.193 216 E C 1.882 178.524 176.600 0.071 0.000 0.985 216 E CA 1.022 57.451 56.400 0.048 0.000 0.814 216 E CB -0.019 29.704 29.700 0.037 0.000 0.752 216 E HN 0.325 nan 8.360 nan 0.000 0.466 217 E N 0.176 120.435 120.200 0.098 0.000 2.152 217 E HA -0.144 4.206 4.350 0.000 0.000 0.192 217 E C 1.876 178.622 176.600 0.243 0.000 0.983 217 E CA 0.602 57.100 56.400 0.164 0.000 0.818 217 E CB 0.223 30.025 29.700 0.170 0.000 0.758 217 E HN 0.130 nan 8.360 nan 0.000 0.467 218 K N 0.596 121.093 120.400 0.163 0.000 2.026 218 K HA -0.152 4.168 4.320 0.000 0.000 0.208 218 K C 1.748 178.445 176.600 0.161 0.000 1.048 218 K CA 1.441 57.820 56.287 0.152 0.000 0.929 218 K CB -0.057 32.490 32.500 0.079 0.000 0.713 218 K HN 0.095 nan 8.250 nan 0.000 0.439 219 D N 0.700 121.163 120.400 0.105 0.000 2.219 219 D HA -0.138 4.502 4.640 0.000 0.000 0.205 219 D C 1.753 178.088 176.300 0.060 0.000 0.970 219 D CA 0.913 54.956 54.000 0.072 0.000 0.851 219 D CB 0.031 40.856 40.800 0.042 0.000 0.943 219 D HN 0.178 nan 8.370 nan 0.000 0.488 220 K N -0.338 120.096 120.400 0.057 0.000 2.057 220 K HA -0.165 4.155 4.320 0.000 0.000 0.207 220 K C 1.980 178.516 176.600 -0.107 0.000 1.049 220 K CA 1.078 57.337 56.287 -0.047 0.000 0.931 220 K CB -0.107 32.341 32.500 -0.087 0.000 0.714 220 K HN 0.141 nan 8.250 nan 0.000 0.440 221 W N 0.805 122.100 121.300 -0.007 0.000 2.476 221 W HA 0.041 4.701 4.660 0.000 0.000 0.281 221 W C 2.296 178.804 176.519 -0.019 0.000 1.230 221 W CA 0.557 57.894 57.345 -0.014 0.000 1.287 221 W CB 0.053 29.503 29.460 -0.017 0.000 1.108 221 W HN 0.051 nan 8.180 nan 0.000 0.567 222 R N 0.191 120.805 120.500 0.190 0.000 2.081 222 R HA -0.088 4.252 4.340 0.000 0.000 0.235 222 R C 2.060 178.391 176.300 0.050 0.000 1.131 222 R CA 1.325 57.486 56.100 0.102 0.000 0.960 222 R CB -0.449 29.894 30.300 0.072 0.000 0.856 222 R HN 0.108 nan 8.270 nan 0.000 0.436 223 R N 0.635 121.148 120.500 0.021 0.000 2.293 223 R HA -0.082 4.258 4.340 0.000 0.000 0.219 223 R C 1.597 177.877 176.300 -0.033 0.000 1.091 223 R CA 0.977 57.069 56.100 -0.013 0.000 1.004 223 R CB 0.042 30.324 30.300 -0.031 0.000 0.865 223 R HN 0.209 nan 8.270 nan 0.000 0.469 224 K N 0.079 120.460 120.400 -0.033 0.000 2.365 224 K HA 0.063 4.384 4.320 0.000 0.000 0.197 224 K C 0.190 176.781 176.600 -0.015 0.000 1.042 224 K CA 0.313 56.568 56.287 -0.053 0.000 0.987 224 K CB 0.573 33.021 32.500 -0.087 0.000 0.779 224 K HN -0.078 nan 8.250 nan 0.000 0.484 225 V N 3.369 123.292 119.914 0.015 0.000 2.408 225 V HA 0.051 4.171 4.120 0.000 0.000 0.267 225 V C -1.735 174.359 176.094 -0.000 0.000 1.047 225 V CA -1.298 61.013 62.300 0.018 0.000 0.937 225 V CB 1.028 32.871 31.823 0.033 0.000 0.999 225 V HN 0.013 nan 8.190 nan 0.000 0.472 226 P HA -0.103 nan 4.420 nan 0.000 0.215 226 P C 0.587 177.882 177.300 -0.008 0.000 1.153 226 P CA 0.606 63.698 63.100 -0.013 0.000 0.853 226 P CB 0.211 31.902 31.700 -0.015 0.000 0.788 227 L N -0.220 121.001 121.223 -0.004 0.000 2.356 227 L HA 0.442 4.782 4.340 0.000 0.000 0.282 227 L C 1.122 177.990 176.870 -0.002 0.000 1.132 227 L CA 0.532 55.369 54.840 -0.004 0.000 0.923 227 L CB -1.121 40.935 42.059 -0.006 0.000 1.278 227 L HN 0.316 nan 8.230 nan 0.000 0.436 228 G N 2.698 111.497 108.800 -0.003 0.000 2.195 228 G HA2 -0.277 3.684 3.960 0.000 0.000 0.246 228 G HA3 -0.277 3.684 3.960 0.000 0.000 0.246 228 G C 0.618 175.519 174.900 0.002 0.000 0.984 228 G CA -0.042 45.057 45.100 -0.001 0.000 0.633 228 G HN 0.552 nan 8.290 nan 0.000 0.525 229 R N -0.897 119.605 120.500 0.003 0.000 3.416 229 R HA -0.209 4.132 4.340 0.000 0.000 0.263 229 R C 0.839 177.148 176.300 0.016 0.000 1.053 229 R CA 2.108 58.212 56.100 0.007 0.000 0.705 229 R CB -2.286 28.015 30.300 0.002 0.000 1.124 229 R HN 1.263 nan 8.270 nan 0.000 0.444 230 R N -0.919 119.592 120.500 0.018 0.000 2.795 230 R HA 0.435 4.775 4.340 0.000 0.000 0.268 230 R C -0.358 175.955 176.300 0.022 0.000 1.041 230 R CA -1.168 54.945 56.100 0.021 0.000 0.927 230 R CB 1.327 31.634 30.300 0.011 0.000 1.235 230 R HN 0.022 nan 8.270 nan 0.000 0.463 231 E N 1.275 121.485 120.200 0.016 0.000 2.318 231 E HA 0.414 4.764 4.350 0.000 0.000 0.265 231 E C -0.520 176.076 176.600 -0.008 0.000 1.069 231 E CA -0.594 55.809 56.400 0.003 0.000 0.893 231 E CB 1.242 30.937 29.700 -0.009 0.000 1.076 231 E HN 0.656 nan 8.360 nan 0.000 0.414 232 A N 1.907 124.716 122.820 -0.018 0.000 2.462 232 A HA 0.243 4.563 4.320 0.000 0.000 0.243 232 A C 0.553 178.123 177.584 -0.023 0.000 1.076 232 A CA 0.090 52.115 52.037 -0.021 0.000 0.773 232 A CB -0.130 18.855 19.000 -0.027 0.000 1.010 232 A HN 0.717 nan 8.150 nan 0.000 0.493 233 S N 1.730 117.420 115.700 -0.018 0.000 2.593 233 S HA 0.435 4.905 4.470 0.000 0.000 0.269 233 S C 1.271 175.859 174.600 -0.020 0.000 1.334 233 S CA -0.141 58.049 58.200 -0.017 0.000 1.015 233 S CB 1.179 64.373 63.200 -0.011 0.000 0.912 233 S HN 1.626 nan 8.310 nan 0.000 0.541 234 A N 0.879 123.686 122.820 -0.021 0.000 1.978 234 A HA -0.122 4.198 4.320 0.000 0.000 0.220 234 A C 2.114 179.689 177.584 -0.014 0.000 1.170 234 A CA 1.675 53.699 52.037 -0.021 0.000 0.636 234 A CB -1.041 17.948 19.000 -0.019 0.000 0.810 234 A HN 1.006 nan 8.150 nan 0.000 0.448 235 E N -0.335 119.859 120.200 -0.010 0.000 2.110 235 E HA -0.239 4.112 4.350 0.000 0.000 0.193 235 E C 2.086 178.683 176.600 -0.004 0.000 0.988 235 E CA 1.263 57.660 56.400 -0.004 0.000 0.804 235 E CB -0.129 29.570 29.700 -0.002 0.000 0.745 235 E HN 0.790 nan 8.360 nan 0.000 0.458 236 Q N -0.130 119.665 119.800 -0.009 0.000 2.167 236 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 236 Q C 2.175 178.169 176.000 -0.010 0.000 0.970 236 Q CA 0.868 56.664 55.803 -0.010 0.000 0.855 236 Q CB 0.108 28.838 28.738 -0.014 0.000 0.911 236 Q HN 0.362 nan 8.270 nan 0.000 0.438 237 I N 0.509 121.071 120.570 -0.013 0.000 2.233 237 I HA -0.169 4.002 4.170 0.000 0.000 0.243 237 I C 2.348 178.461 176.117 -0.007 0.000 1.093 237 I CA 1.189 62.480 61.300 -0.014 0.000 1.380 237 I CB -1.581 36.404 38.000 -0.025 0.000 1.067 237 I HN 0.087 nan 8.210 nan 0.000 0.413 238 A N 0.648 123.464 122.820 -0.007 0.000 1.978 238 A HA -0.225 4.096 4.320 0.000 0.000 0.220 238 A C 1.989 179.578 177.584 0.009 0.000 1.170 238 A CA 1.853 53.886 52.037 -0.006 0.000 0.636 238 A CB -0.621 18.376 19.000 -0.006 0.000 0.810 238 A HN 0.356 nan 8.150 nan 0.000 0.448 239 D N 0.026 120.436 120.400 0.016 0.000 2.123 239 D HA -0.088 4.552 4.640 0.000 0.000 0.196 239 D C 2.208 178.550 176.300 0.070 0.000 0.992 239 D CA 1.586 55.606 54.000 0.034 0.000 0.833 239 D CB -0.296 40.514 40.800 0.015 0.000 0.954 239 D HN 0.442 nan 8.370 nan 0.000 0.455 240 A N 0.313 123.169 122.820 0.060 0.000 1.929 240 A HA -0.064 4.256 4.320 0.000 0.000 0.216 240 A C 2.513 180.170 177.584 0.122 0.000 1.176 240 A CA 0.769 52.873 52.037 0.111 0.000 0.628 240 A CB -0.502 18.536 19.000 0.064 0.000 0.816 240 A HN 0.129 nan 8.150 nan 0.000 0.444 241 V N -0.126 119.815 119.914 0.045 0.000 2.343 241 V HA -0.251 3.869 4.120 0.000 0.000 0.247 241 V C 2.345 178.432 176.094 -0.013 0.000 1.051 241 V CA 2.052 64.350 62.300 -0.003 0.000 1.036 241 V CB -0.664 31.136 31.823 -0.037 0.000 0.654 241 V HN 0.505 nan 8.190 nan 0.000 0.451 242 I N -0.697 119.883 120.570 0.017 0.000 2.394 242 I HA -0.181 3.989 4.170 0.000 0.000 0.251 242 I C 2.109 178.270 176.117 0.074 0.000 1.136 242 I CA 1.353 62.665 61.300 0.020 0.000 1.425 242 I CB -0.609 37.413 38.000 0.036 0.000 1.079 242 I HN 0.358 nan 8.210 nan 0.000 0.425 243 F N 0.786 120.731 119.950 -0.009 0.000 2.134 243 F HA -0.192 4.335 4.527 0.000 0.000 0.299 243 F C 2.121 177.923 175.800 0.003 0.000 1.097 243 F CA 1.697 59.698 58.000 0.002 0.000 1.264 243 F CB -0.490 38.511 39.000 0.000 0.000 1.001 243 F HN -0.051 nan 8.300 nan 0.000 0.479 244 L N 0.197 121.265 121.223 -0.257 0.000 2.201 244 L HA -0.134 4.207 4.340 0.000 0.000 0.212 244 L C 2.364 179.080 176.870 -0.255 0.000 1.105 244 L CA 1.152 55.782 54.840 -0.350 0.000 0.775 244 L CB -0.575 41.406 42.059 -0.130 0.000 0.913 244 L HN 0.303 nan 8.230 nan 0.000 0.440 245 V N -4.172 115.644 119.914 -0.163 0.000 3.406 245 V HA 0.086 4.206 4.120 0.000 0.000 0.263 245 V C 1.347 177.416 176.094 -0.041 0.000 1.172 245 V CA 0.269 62.511 62.300 -0.097 0.000 1.140 245 V CB -0.489 31.266 31.823 -0.113 0.000 0.784 245 V HN 0.376 nan 8.190 nan 0.000 0.467 246 S N 0.655 116.305 115.700 -0.084 0.000 2.655 246 S HA 0.556 5.027 4.470 0.000 0.000 0.265 246 S C 1.394 175.957 174.600 -0.062 0.000 1.240 246 S CA 0.183 58.367 58.200 -0.028 0.000 0.986 246 S CB 0.968 64.173 63.200 0.007 0.000 0.985 246 S HN 0.597 nan 8.310 nan 0.000 0.562 247 G N 0.117 108.910 108.800 -0.012 0.000 2.625 247 G HA2 -0.016 3.944 3.960 0.000 0.000 0.214 247 G HA3 -0.016 3.944 3.960 0.000 0.000 0.214 247 G C 1.032 175.929 174.900 -0.005 0.000 1.132 247 G CA 0.342 45.438 45.100 -0.006 0.000 0.782 247 G HN 0.687 nan 8.290 nan 0.000 0.538 248 S N 0.097 115.792 115.700 -0.008 0.000 2.561 248 S HA 0.270 4.740 4.470 0.000 0.000 0.225 248 S C 1.757 176.324 174.600 -0.055 0.000 0.977 248 S CA 0.582 58.818 58.200 0.059 0.000 0.926 248 S CB 0.261 63.608 63.200 0.245 0.000 0.769 248 S HN 0.526 nan 8.310 nan 0.000 0.533 249 A N 1.184 123.851 122.820 -0.255 0.000 2.610 249 A HA 0.215 4.535 4.320 0.000 0.000 0.291 249 A C 1.536 179.047 177.584 -0.120 0.000 1.116 249 A CA -0.426 51.414 52.037 -0.329 0.000 0.963 249 A CB -0.119 18.428 19.000 -0.756 0.000 1.220 249 A HN 0.487 nan 8.150 nan 0.000 0.530 250 Q N -1.472 118.311 119.800 -0.028 0.000 2.364 250 Q HA -0.168 4.172 4.340 0.000 0.000 0.209 250 Q C 1.058 177.115 176.000 0.094 0.000 0.977 250 Q CA 1.641 57.460 55.803 0.026 0.000 0.885 250 Q CB -0.458 28.309 28.738 0.048 0.000 0.941 250 Q HN 0.646 nan 8.270 nan 0.000 0.464 251 Y N 0.662 120.947 120.300 -0.026 0.000 2.467 251 Y HA 0.391 4.942 4.550 0.001 0.000 0.250 251 Y C 0.053 175.948 175.900 -0.009 0.000 1.155 251 Y CA -0.832 57.264 58.100 -0.008 0.000 1.249 251 Y CB 0.798 39.262 38.460 0.006 0.000 1.146 251 Y HN -0.038 nan 8.280 nan 0.000 0.524 252 I N 0.992 121.557 120.570 -0.009 0.000 2.325 252 I HA 0.253 4.423 4.170 0.000 0.000 0.291 252 I C 0.046 176.108 176.117 -0.091 0.000 1.019 252 I CA 0.039 61.313 61.300 -0.043 0.000 1.302 252 I CB 1.159 39.144 38.000 -0.024 0.000 1.401 252 I HN -0.067 nan 8.210 nan 0.000 0.485 253 T N 3.696 118.189 114.554 -0.100 0.000 3.097 253 T HA 0.508 4.858 4.350 0.000 0.000 0.332 253 T C 0.300 174.962 174.700 -0.062 0.000 1.269 253 T CA 0.267 62.316 62.100 -0.085 0.000 1.076 253 T CB 1.340 70.150 68.868 -0.097 0.000 1.209 253 T HN 0.953 nan 8.240 nan 0.000 0.474 254 G N 2.551 111.325 108.800 -0.044 0.000 2.148 254 G HA2 -0.211 3.750 3.960 0.000 0.000 0.254 254 G HA3 -0.211 3.750 3.960 0.000 0.000 0.254 254 G C 0.099 174.987 174.900 -0.020 0.000 0.981 254 G CA 0.386 45.468 45.100 -0.030 0.000 0.670 254 G HN 0.982 nan 8.290 nan 0.000 0.528 255 S N 0.576 116.266 115.700 -0.017 0.000 2.480 255 S HA 0.697 5.167 4.470 0.000 0.000 0.286 255 S C 0.325 174.925 174.600 -0.001 0.000 1.180 255 S CA -0.592 57.609 58.200 0.001 0.000 1.075 255 S CB 1.406 64.619 63.200 0.022 0.000 0.996 255 S HN 0.292 nan 8.310 nan 0.000 0.487 256 I N 3.892 124.462 120.570 -0.000 0.000 2.330 256 I HA 0.342 4.513 4.170 0.000 0.000 0.289 256 I C -0.291 175.830 176.117 0.008 0.000 1.001 256 I CA -0.354 60.942 61.300 -0.006 0.000 1.193 256 I CB 0.808 38.794 38.000 -0.023 0.000 1.345 256 I HN 0.542 nan 8.210 nan 0.000 0.461 257 I N 7.112 127.693 120.570 0.019 0.000 2.301 257 I HA 0.152 4.322 4.170 0.000 0.000 0.292 257 I C 0.685 176.807 176.117 0.007 0.000 1.046 257 I CA -0.691 60.626 61.300 0.028 0.000 1.282 257 I CB 0.579 38.617 38.000 0.065 0.000 1.409 257 I HN 0.529 nan 8.210 nan 0.000 0.484 258 K N 5.856 126.255 120.400 -0.000 0.000 2.249 258 K HA 0.455 4.776 4.320 0.000 0.000 0.280 258 K C -0.780 175.815 176.600 -0.009 0.000 1.033 258 K CA -0.568 55.714 56.287 -0.009 0.000 0.946 258 K CB 1.530 34.024 32.500 -0.010 0.000 1.005 258 K HN 0.332 nan 8.250 nan 0.000 0.469 259 V N 3.864 123.769 119.914 -0.014 0.000 2.313 259 V HA 0.048 4.168 4.120 0.000 0.000 0.262 259 V C -0.472 175.612 176.094 -0.017 0.000 1.011 259 V CA -0.507 61.784 62.300 -0.015 0.000 0.858 259 V CB 0.198 32.011 31.823 -0.016 0.000 1.104 259 V HN 1.064 nan 8.190 nan 0.000 0.456 260 D N 1.427 121.820 120.400 -0.011 0.000 2.520 260 D HA 0.138 4.778 4.640 0.000 0.000 0.223 260 D C 1.407 177.708 176.300 0.002 0.000 1.186 260 D CA 0.527 54.524 54.000 -0.005 0.000 0.821 260 D CB 0.763 41.563 40.800 0.000 0.000 1.072 260 D HN 0.618 nan 8.370 nan 0.000 0.518 261 G N 0.647 109.445 108.800 -0.003 0.000 2.258 261 G HA2 -0.073 3.887 3.960 0.000 0.000 0.274 261 G HA3 -0.073 3.887 3.960 0.000 0.000 0.274 261 G C 1.220 176.120 174.900 0.001 0.000 1.021 261 G CA 0.782 45.880 45.100 -0.002 0.000 0.798 261 G HN 1.431 nan 8.290 nan 0.000 0.507 262 G N -1.993 106.809 108.800 0.002 0.000 2.157 262 G HA2 -0.124 3.836 3.960 0.000 0.000 0.239 262 G HA3 -0.124 3.836 3.960 0.000 0.000 0.239 262 G C 1.117 176.022 174.900 0.007 0.000 0.982 262 G CA 0.948 46.049 45.100 0.003 0.000 0.650 262 G HN 1.551 nan 8.290 nan 0.000 0.527 263 L N 2.125 123.358 121.223 0.018 0.000 2.046 263 L HA 0.078 4.418 4.340 0.000 0.000 0.208 263 L C 2.848 179.740 176.870 0.035 0.000 1.077 263 L CA 3.256 58.117 54.840 0.034 0.000 0.747 263 L CB -0.500 41.597 42.059 0.065 0.000 0.896 263 L HN 0.756 nan 8.230 nan 0.000 0.432 264 S N -1.571 114.148 115.700 0.032 0.000 2.555 264 S HA -0.058 4.412 4.470 0.000 0.000 0.230 264 S C 1.673 176.290 174.600 0.030 0.000 0.978 264 S CA 0.919 59.139 58.200 0.034 0.000 0.934 264 S CB -0.676 62.539 63.200 0.026 0.000 0.766 264 S HN 0.528 nan 8.310 nan 0.000 0.533 265 L N 0.897 122.132 121.223 0.020 0.000 2.554 265 L HA 0.300 4.640 4.340 0.000 0.000 0.225 265 L C 0.067 176.946 176.870 0.014 0.000 1.104 265 L CA -0.169 54.683 54.840 0.021 0.000 0.866 265 L CB -0.013 42.055 42.059 0.015 0.000 1.047 265 L HN 0.146 nan 8.230 nan 0.000 0.468 266 V N 1.052 120.957 119.914 -0.016 0.000 2.455 266 V HA 0.034 4.154 4.120 0.000 0.000 0.273 266 V C 0.240 176.291 176.094 -0.071 0.000 1.045 266 V CA -0.724 61.521 62.300 -0.091 0.000 0.976 266 V CB 0.071 31.821 31.823 -0.122 0.000 0.993 266 V HN 0.383 nan 8.190 nan 0.000 0.475 267 H N 3.545 122.616 119.070 0.001 0.000 2.745 267 H HA 0.643 5.199 4.556 0.000 0.000 0.373 267 H C 0.512 175.834 175.328 -0.009 0.000 1.226 267 H CA 0.039 56.088 56.048 0.001 0.000 1.435 267 H CB 0.330 30.092 29.762 0.000 0.000 1.461 267 H HN 0.771 nan 8.280 nan 0.000 0.616 268 A N 0.000 122.929 122.820 0.181 0.000 2.254 268 A HA 0.000 4.320 4.320 0.000 0.000 0.244 268 A CA 0.000 52.101 52.037 0.107 0.000 0.836 268 A CB 0.000 19.052 19.000 0.086 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486