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 2x9n_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XXKTVETQVA 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 0.000 176.540 176.600 -0.101 0.000 1.382 2 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 2 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 3 A N 2.657 125.402 122.820 -0.124 0.000 2.363 3 A HA 0.603 4.923 4.320 0.000 0.000 0.270 3 A C -2.098 175.350 177.584 -0.227 0.000 1.121 3 A CA -1.125 50.792 52.037 -0.200 0.000 0.800 3 A CB 0.019 18.888 19.000 -0.217 0.000 1.052 3 A HN 0.514 nan 8.150 nan 0.000 0.493 4 P HA 0.417 nan 4.420 nan 0.000 0.273 4 P C -0.530 176.666 177.300 -0.173 0.000 1.250 4 P CA -0.036 62.902 63.100 -0.270 0.000 0.793 4 P CB 1.067 32.486 31.700 -0.468 0.000 1.011 5 A N 0.073 122.903 122.820 0.017 0.000 2.435 5 A HA 0.753 5.074 4.320 0.000 0.000 0.304 5 A C -1.012 176.689 177.584 0.196 0.000 1.064 5 A CA -0.616 51.447 52.037 0.042 0.000 0.727 5 A CB 1.524 20.518 19.000 -0.009 0.000 1.284 5 A HN 0.619 nan 8.150 nan 0.000 0.415 6 A N 0.934 123.840 122.820 0.143 0.000 2.435 6 A HA 0.721 5.041 4.320 0.000 0.000 0.304 6 A C -1.038 176.599 177.584 0.088 0.000 1.064 6 A CA -0.482 51.591 52.037 0.060 0.000 0.727 6 A CB 1.447 20.360 19.000 -0.145 0.000 1.284 6 A HN 1.212 nan 8.150 nan 0.000 0.415 7 V N 1.931 121.892 119.914 0.079 0.000 2.394 7 V HA 0.489 4.609 4.120 0.000 0.000 0.282 7 V C -0.442 175.674 176.094 0.036 0.000 1.031 7 V CA -0.359 61.994 62.300 0.088 0.000 0.881 7 V CB 1.416 33.298 31.823 0.099 0.000 0.982 7 V HN 0.635 nan 8.190 nan 0.000 0.451 8 V N 4.135 124.087 119.914 0.063 0.000 2.444 8 V HA 0.432 4.552 4.120 0.000 0.000 0.294 8 V C 0.359 176.521 176.094 0.113 0.000 1.022 8 V CA -0.601 61.727 62.300 0.047 0.000 0.850 8 V CB 2.051 33.894 31.823 0.034 0.000 0.992 8 V HN 0.999 nan 8.190 nan 0.000 0.426 9 T N 0.764 115.369 114.554 0.084 0.000 2.910 9 T HA 0.533 4.883 4.350 0.000 0.000 0.293 9 T C 1.009 175.867 174.700 0.262 0.000 1.015 9 T CA 0.349 62.552 62.100 0.171 0.000 1.094 9 T CB 1.331 70.151 68.868 -0.079 0.000 0.968 9 T HN 1.973 nan 8.240 nan 0.000 0.521 10 G N 1.196 110.296 108.800 0.500 0.000 2.338 10 G HA2 -0.022 3.938 3.960 0.000 0.000 0.296 10 G HA3 -0.022 3.938 3.960 0.000 0.000 0.296 10 G C 0.662 175.652 174.900 0.149 0.000 1.040 10 G CA 0.013 45.270 45.100 0.262 0.000 1.004 10 G HN 1.548 nan 8.290 nan 0.000 0.509 11 A N -0.923 121.982 122.820 0.141 0.000 2.275 11 A HA 0.710 5.030 4.320 0.000 0.000 0.212 11 A C 2.353 179.968 177.584 0.052 0.000 1.201 11 A CA 1.267 53.356 52.037 0.087 0.000 0.843 11 A CB -0.078 18.979 19.000 0.094 0.000 0.873 11 A HN 1.723 nan 8.150 nan 0.000 0.492 12 A N 0.024 122.873 122.820 0.049 0.000 1.968 12 A HA 0.122 4.442 4.320 0.000 0.000 0.217 12 A C 1.086 178.666 177.584 -0.007 0.000 1.169 12 A CA 1.030 53.067 52.037 -0.000 0.000 0.638 12 A CB 0.042 19.028 19.000 -0.024 0.000 0.812 12 A HN 0.452 nan 8.150 nan 0.000 0.446 13 K N -2.399 118.007 120.400 0.010 0.000 2.480 13 K HA 0.603 4.924 4.320 0.000 0.000 0.258 13 K C -0.005 176.598 176.600 0.004 0.000 0.990 13 K CA -1.026 55.263 56.287 0.002 0.000 0.857 13 K CB 2.029 34.532 32.500 0.005 0.000 1.384 13 K HN 0.256 nan 8.250 nan 0.000 0.446 14 R N -0.336 120.161 120.500 -0.006 0.000 3.910 14 R HA -0.311 4.029 4.340 0.000 0.000 0.415 14 R C 1.468 177.760 176.300 -0.013 0.000 0.241 14 R CA 1.547 57.639 56.100 -0.013 0.000 1.327 14 R CB -1.496 28.795 30.300 -0.015 0.000 1.012 14 R HN 0.636 nan 8.270 nan 0.000 0.557 15 I N 0.389 120.948 120.570 -0.019 0.000 2.252 15 I HA -0.165 4.006 4.170 0.000 0.000 0.245 15 I C 2.504 178.616 176.117 -0.008 0.000 1.102 15 I CA 1.790 63.078 61.300 -0.020 0.000 1.385 15 I CB -0.593 37.387 38.000 -0.033 0.000 1.064 15 I HN 0.760 nan 8.210 nan 0.000 0.414 16 G N 0.525 109.328 108.800 0.005 0.000 2.440 16 G HA2 -0.285 3.676 3.960 0.000 0.000 0.218 16 G HA3 -0.285 3.676 3.960 0.000 0.000 0.218 16 G C 1.785 176.693 174.900 0.015 0.000 1.154 16 G CA 0.631 45.742 45.100 0.018 0.000 0.767 16 G HN 0.269 nan 8.290 nan 0.000 0.552 17 R N 0.509 121.015 120.500 0.010 0.000 2.081 17 R HA -0.018 4.322 4.340 0.000 0.000 0.235 17 R C 2.867 179.165 176.300 -0.002 0.000 1.131 17 R CA 1.497 57.599 56.100 0.003 0.000 0.960 17 R CB -0.379 29.918 30.300 -0.005 0.000 0.856 17 R HN 0.300 nan 8.270 nan 0.000 0.436 18 A N 0.923 123.740 122.820 -0.004 0.000 1.933 18 A HA -0.125 4.196 4.320 0.000 0.000 0.218 18 A C 2.131 179.714 177.584 -0.002 0.000 1.175 18 A CA 1.288 53.323 52.037 -0.004 0.000 0.628 18 A CB -0.429 18.567 19.000 -0.007 0.000 0.814 18 A HN 0.349 nan 8.150 nan 0.000 0.444 19 I N -0.244 120.321 120.570 -0.008 0.000 2.179 19 I HA -0.284 3.887 4.170 0.000 0.000 0.242 19 I C 3.002 179.110 176.117 -0.016 0.000 1.088 19 I CA 1.095 62.384 61.300 -0.018 0.000 1.357 19 I CB -0.402 37.582 38.000 -0.027 0.000 1.051 19 I HN 0.350 nan 8.210 nan 0.000 0.409 20 A N 0.460 123.278 122.820 -0.003 0.000 1.908 20 A HA -0.172 4.148 4.320 0.000 0.000 0.218 20 A C 2.447 180.053 177.584 0.036 0.000 1.181 20 A CA 1.943 53.987 52.037 0.012 0.000 0.627 20 A CB -1.037 17.975 19.000 0.020 0.000 0.818 20 A HN 0.251 nan 8.150 nan 0.000 0.445 21 V N 0.183 120.110 119.914 0.023 0.000 2.295 21 V HA -0.276 3.844 4.120 0.000 0.000 0.246 21 V C 2.498 178.638 176.094 0.076 0.000 1.049 21 V CA 2.367 64.690 62.300 0.038 0.000 1.024 21 V CB -0.619 31.212 31.823 0.013 0.000 0.648 21 V HN 0.525 nan 8.190 nan 0.000 0.447 22 K N -0.448 119.980 120.400 0.045 0.000 2.097 22 K HA -0.053 4.267 4.320 0.000 0.000 0.205 22 K C 2.123 178.760 176.600 0.062 0.000 1.050 22 K CA 1.116 57.432 56.287 0.048 0.000 0.938 22 K CB -0.272 32.243 32.500 0.026 0.000 0.718 22 K HN 0.369 nan 8.250 nan 0.000 0.442 23 L N 0.241 121.482 121.223 0.030 0.000 2.046 23 L HA -0.221 4.119 4.340 0.000 0.000 0.208 23 L C 2.737 179.716 176.870 0.181 0.000 1.077 23 L CA 1.273 56.123 54.840 0.017 0.000 0.747 23 L CB -0.618 41.330 42.059 -0.185 0.000 0.896 23 L HN 0.360 nan 8.230 nan 0.000 0.432 24 H N 0.398 119.502 119.070 0.058 0.000 2.353 24 H HA -0.173 4.383 4.556 0.000 0.000 0.300 24 H C 2.146 177.504 175.328 0.050 0.000 1.090 24 H CA 1.801 57.882 56.048 0.055 0.000 1.327 24 H CB 0.238 30.014 29.762 0.024 0.000 1.383 24 H HN 0.452 nan 8.280 nan 0.000 0.508 25 Q N -0.516 119.367 119.800 0.137 0.000 2.170 25 Q HA -0.081 4.259 4.340 0.000 0.000 0.203 25 Q C 1.987 178.003 176.000 0.026 0.000 0.976 25 Q CA 1.772 57.617 55.803 0.070 0.000 0.858 25 Q CB 0.177 28.963 28.738 0.080 0.000 0.907 25 Q HN 0.387 nan 8.270 nan 0.000 0.433 26 T N -1.326 113.268 114.554 0.066 0.000 3.055 26 T HA 0.073 4.424 4.350 0.000 0.000 0.265 26 T C 1.116 175.818 174.700 0.003 0.000 1.111 26 T CA 0.961 63.108 62.100 0.077 0.000 1.118 26 T CB 0.268 69.245 68.868 0.182 0.000 0.909 26 T HN 0.587 nan 8.240 nan 0.000 0.501 27 G N -0.063 108.702 108.800 -0.058 0.000 2.205 27 G HA2 -0.159 3.801 3.960 0.000 0.000 0.180 27 G HA3 -0.159 3.801 3.960 0.000 0.000 0.180 27 G C -0.133 174.606 174.900 -0.268 0.000 1.004 27 G CA -0.789 44.193 45.100 -0.197 0.000 0.670 27 G HN 0.484 nan 8.290 nan 0.000 0.496 28 Y N 1.262 121.450 120.300 -0.187 0.000 2.304 28 Y HA 0.606 5.156 4.550 0.000 0.000 0.327 28 Y C 1.475 177.223 175.900 -0.254 0.000 1.209 28 Y CA -0.343 57.646 58.100 -0.184 0.000 1.299 28 Y CB 0.629 39.026 38.460 -0.106 0.000 1.249 28 Y HN 0.063 nan 8.280 nan 0.000 0.519 29 R N 1.209 121.572 120.500 -0.228 0.000 2.490 29 R HA 0.505 4.846 4.340 0.000 0.000 0.278 29 R C -1.203 174.907 176.300 -0.317 0.000 1.069 29 R CA -0.637 55.151 56.100 -0.521 0.000 1.080 29 R CB 1.246 30.748 30.300 -1.329 0.000 1.030 29 R HN 0.424 nan 8.270 nan 0.000 0.491 30 V N 3.329 123.178 119.914 -0.108 0.000 2.760 30 V HA 0.307 4.428 4.120 0.000 0.000 0.309 30 V C -0.925 175.368 176.094 0.331 0.000 1.077 30 V CA -0.790 61.589 62.300 0.132 0.000 0.910 30 V CB 2.382 34.280 31.823 0.125 0.000 1.008 30 V HN 0.443 nan 8.190 nan 0.000 0.424 31 V N 7.842 127.943 119.914 0.312 0.000 2.364 31 V HA 0.430 4.550 4.120 0.000 0.000 0.272 31 V C 0.176 176.385 176.094 0.191 0.000 1.036 31 V CA -0.208 62.248 62.300 0.262 0.000 0.880 31 V CB 1.188 33.144 31.823 0.222 0.000 0.991 31 V HN 0.673 nan 8.190 nan 0.000 0.460 32 I N 5.909 126.586 120.570 0.179 0.000 2.269 32 I HA 0.214 4.384 4.170 0.000 0.000 0.293 32 I C 0.616 176.861 176.117 0.213 0.000 1.106 32 I CA -0.127 61.271 61.300 0.163 0.000 1.248 32 I CB -0.010 38.059 38.000 0.115 0.000 1.444 32 I HN 0.667 nan 8.210 nan 0.000 0.497 33 H N 8.058 127.213 119.070 0.142 0.000 2.652 33 H HA 0.273 4.829 4.556 0.000 0.000 0.349 33 H C -1.431 174.021 175.328 0.206 0.000 1.099 33 H CA -0.029 56.092 56.048 0.121 0.000 1.417 33 H CB 1.070 30.863 29.762 0.051 0.000 1.457 33 H HN 0.569 nan 8.280 nan 0.000 0.568 34 Y N 2.095 121.839 120.300 -0.926 0.000 2.655 34 Y HA 0.277 4.827 4.550 0.000 0.000 0.336 34 Y C 0.123 175.720 175.900 -0.504 0.000 1.154 34 Y CA -0.924 56.812 58.100 -0.606 0.000 1.055 34 Y CB 1.171 39.501 38.460 -0.216 0.000 1.295 34 Y HN 0.707 nan 8.280 nan 0.000 0.465 35 H N 0.112 119.059 119.070 -0.205 0.000 2.398 35 H HA 0.268 4.824 4.556 0.000 0.000 0.279 35 H C 0.107 175.481 175.328 0.077 0.000 1.114 35 H CA 0.361 56.345 56.048 -0.107 0.000 1.609 35 H CB 0.602 30.384 29.762 0.033 0.000 1.460 35 H HN 0.721 nan 8.280 nan 0.000 0.608 36 N N 0.441 119.082 118.700 -0.098 0.000 2.356 36 N HA 0.025 4.766 4.740 0.000 0.000 0.178 36 N C 0.108 175.652 175.510 0.056 0.000 1.075 36 N CA 0.265 53.248 53.050 -0.111 0.000 0.889 36 N CB 0.667 39.035 38.487 -0.197 0.000 0.999 36 N HN 0.044 nan 8.380 nan 0.000 0.464 37 S N 1.159 116.927 115.700 0.114 0.000 3.812 37 S HA 0.333 4.803 4.470 0.000 0.000 0.195 37 S C 1.345 175.781 174.600 -0.274 0.000 1.460 37 S CA -0.377 57.804 58.200 -0.032 0.000 1.052 37 S CB 0.282 63.473 63.200 -0.015 0.000 1.385 37 S HN 0.313 nan 8.310 nan 0.000 0.490 38 A N 1.678 124.311 122.820 -0.311 0.000 1.902 38 A HA -0.140 4.181 4.320 0.000 0.000 0.217 38 A C 2.041 179.362 177.584 -0.437 0.000 1.181 38 A CA 1.370 53.005 52.037 -0.669 0.000 0.623 38 A CB -0.351 18.508 19.000 -0.234 0.000 0.818 38 A HN 0.626 nan 8.150 nan 0.000 0.443 39 E N -0.285 119.777 120.200 -0.230 0.000 2.077 39 E HA -0.102 4.248 4.350 0.000 0.000 0.193 39 E C 2.112 178.614 176.600 -0.162 0.000 0.989 39 E CA 0.970 57.275 56.400 -0.159 0.000 0.800 39 E CB -0.227 29.414 29.700 -0.098 0.000 0.746 39 E HN 0.546 nan 8.360 nan 0.000 0.452 40 A N 0.975 123.697 122.820 -0.163 0.000 1.930 40 A HA -0.036 4.285 4.320 0.000 0.000 0.217 40 A C 2.340 179.829 177.584 -0.158 0.000 1.175 40 A CA 1.525 53.484 52.037 -0.129 0.000 0.627 40 A CB -0.613 18.331 19.000 -0.092 0.000 0.815 40 A HN 0.394 nan 8.150 nan 0.000 0.443 41 A N -0.507 122.152 122.820 -0.269 0.000 1.877 41 A HA -0.013 4.307 4.320 0.000 0.000 0.216 41 A C 2.208 179.679 177.584 -0.188 0.000 1.186 41 A CA 1.814 53.694 52.037 -0.263 0.000 0.620 41 A CB -0.904 17.762 19.000 -0.557 0.000 0.822 41 A HN 0.379 nan 8.150 nan 0.000 0.443 42 V N 1.019 120.799 119.914 -0.224 0.000 2.427 42 V HA -0.224 3.897 4.120 0.000 0.000 0.248 42 V C 3.004 179.045 176.094 -0.088 0.000 1.051 42 V CA 2.270 64.492 62.300 -0.130 0.000 1.048 42 V CB -0.818 30.929 31.823 -0.127 0.000 0.666 42 V HN 0.827 nan 8.190 nan 0.000 0.456 43 S N 0.574 116.218 115.700 -0.093 0.000 2.368 43 S HA -0.212 4.258 4.470 0.000 0.000 0.225 43 S C 1.981 176.543 174.600 -0.063 0.000 1.030 43 S CA 1.707 59.867 58.200 -0.068 0.000 0.999 43 S CB -0.654 62.509 63.200 -0.062 0.000 0.844 43 S HN 0.411 nan 8.310 nan 0.000 0.459 44 L N 2.345 123.526 121.223 -0.069 0.000 2.017 44 L HA 0.134 4.474 4.340 0.000 0.000 0.208 44 L C 2.702 179.530 176.870 -0.071 0.000 1.073 44 L CA 1.811 56.612 54.840 -0.066 0.000 0.745 44 L CB -1.352 40.673 42.059 -0.056 0.000 0.894 44 L HN 0.356 nan 8.230 nan 0.000 0.432 45 A N -0.733 122.055 122.820 -0.053 0.000 1.908 45 A HA -0.236 4.085 4.320 0.000 0.000 0.218 45 A C 1.990 179.551 177.584 -0.038 0.000 1.181 45 A CA 1.964 53.980 52.037 -0.033 0.000 0.627 45 A CB -0.921 18.078 19.000 -0.001 0.000 0.818 45 A HN 0.545 nan 8.150 nan 0.000 0.445 46 D N -0.723 119.655 120.400 -0.037 0.000 2.117 46 D HA -0.149 4.491 4.640 0.000 0.000 0.197 46 D C 1.899 178.177 176.300 -0.037 0.000 0.987 46 D CA 1.427 55.410 54.000 -0.028 0.000 0.829 46 D CB -0.349 40.435 40.800 -0.027 0.000 0.961 46 D HN 0.748 nan 8.370 nan 0.000 0.460 47 E N 0.389 120.557 120.200 -0.053 0.000 2.051 47 E HA -0.156 4.194 4.350 0.000 0.000 0.192 47 E C 2.195 178.740 176.600 -0.091 0.000 0.991 47 E CA 0.723 57.087 56.400 -0.060 0.000 0.799 47 E CB -0.103 29.560 29.700 -0.063 0.000 0.748 47 E HN 0.226 nan 8.360 nan 0.000 0.449 48 L N 0.836 121.956 121.223 -0.171 0.000 2.093 48 L HA -0.149 4.191 4.340 0.000 0.000 0.208 48 L C 2.258 179.045 176.870 -0.139 0.000 1.085 48 L CA 0.795 55.418 54.840 -0.362 0.000 0.755 48 L CB -0.510 41.152 42.059 -0.661 0.000 0.904 48 L HN 0.171 nan 8.230 nan 0.000 0.435 49 N N 0.318 118.994 118.700 -0.041 0.000 2.396 49 N HA -0.151 4.589 4.740 0.000 0.000 0.180 49 N C 1.735 177.268 175.510 0.038 0.000 1.028 49 N CA 0.841 53.915 53.050 0.039 0.000 0.893 49 N CB 0.006 38.519 38.487 0.043 0.000 0.967 49 N HN 0.347 nan 8.380 nan 0.000 0.440 50 K N 1.206 121.615 120.400 0.014 0.000 2.097 50 K HA -0.078 4.242 4.320 0.000 0.000 0.205 50 K C 1.792 178.413 176.600 0.036 0.000 1.050 50 K CA 0.931 57.229 56.287 0.019 0.000 0.938 50 K CB 0.156 32.659 32.500 0.005 0.000 0.718 50 K HN -0.038 nan 8.250 nan 0.000 0.442 51 E N 0.920 121.150 120.200 0.050 0.000 2.047 51 E HA -0.105 4.245 4.350 0.000 0.000 0.191 51 E C -0.164 176.503 176.600 0.112 0.000 0.987 51 E CA 1.066 57.520 56.400 0.091 0.000 0.799 51 E CB 0.395 30.179 29.700 0.140 0.000 0.752 51 E HN 0.210 nan 8.360 nan 0.000 0.449 52 R N 0.329 120.916 120.500 0.146 0.000 2.549 52 R HA 0.282 4.622 4.340 0.000 0.000 0.291 52 R C -0.908 175.457 176.300 0.110 0.000 1.164 52 R CA -0.312 55.854 56.100 0.110 0.000 0.973 52 R CB 1.883 32.233 30.300 0.082 0.000 1.210 52 R HN -0.107 nan 8.270 nan 0.000 0.422 53 S N 2.388 118.133 115.700 0.074 0.000 2.568 53 S HA 0.021 4.491 4.470 0.000 0.000 0.282 53 S C 0.624 175.283 174.600 0.098 0.000 1.338 53 S CA -0.104 58.142 58.200 0.076 0.000 1.045 53 S CB 0.211 63.443 63.200 0.054 0.000 0.873 53 S HN 0.708 nan 8.310 nan 0.000 0.516 54 N N 0.101 118.872 118.700 0.119 0.000 2.754 54 N HA -0.142 4.598 4.740 0.000 0.000 0.248 54 N C 0.590 176.252 175.510 0.253 0.000 1.093 54 N CA 1.315 54.467 53.050 0.170 0.000 0.699 54 N CB -1.915 36.655 38.487 0.138 0.000 1.016 54 N HN 0.878 nan 8.380 nan 0.000 0.552 55 T N -4.556 110.136 114.554 0.229 0.000 3.040 55 T HA 0.639 4.989 4.350 0.000 0.000 0.266 55 T C 0.371 175.212 174.700 0.236 0.000 1.005 55 T CA 0.416 62.623 62.100 0.179 0.000 0.906 55 T CB 0.791 69.775 68.868 0.194 0.000 1.082 55 T HN 0.492 nan 8.240 nan 0.000 0.531 56 A N 1.193 124.203 122.820 0.316 0.000 2.455 56 A HA 0.808 5.128 4.320 0.000 0.000 0.300 56 A C -0.690 177.056 177.584 0.271 0.000 1.040 56 A CA -0.676 51.532 52.037 0.285 0.000 0.697 56 A CB 1.856 20.911 19.000 0.092 0.000 1.265 56 A HN 1.021 nan 8.150 nan 0.000 0.407 57 V N -0.034 120.038 119.914 0.264 0.000 3.078 57 V HA 0.948 5.069 4.120 0.000 0.000 0.311 57 V C -0.176 175.999 176.094 0.134 0.000 1.138 57 V CA -0.458 61.921 62.300 0.132 0.000 1.007 57 V CB 1.221 33.054 31.823 0.017 0.000 1.045 57 V HN 1.831 nan 8.190 nan 0.000 0.432 58 V N -0.590 119.397 119.914 0.120 0.000 2.881 58 V HA 0.907 5.027 4.120 0.000 0.000 0.316 58 V C -0.230 175.972 176.094 0.179 0.000 1.070 58 V CA -0.467 61.944 62.300 0.184 0.000 0.976 58 V CB 1.314 33.266 31.823 0.216 0.000 1.038 58 V HN 1.592 nan 8.190 nan 0.000 0.446 59 C N 3.922 123.332 119.300 0.184 0.000 2.599 59 C HA 0.493 4.954 4.460 0.000 0.000 0.354 59 C C -0.624 174.275 174.990 -0.152 0.000 1.092 59 C CA -0.249 58.812 59.018 0.071 0.000 1.280 59 C CB 1.061 28.866 27.740 0.109 0.000 1.829 59 C HN 1.109 nan 8.230 nan 0.000 0.454 60 Q N 3.251 122.862 119.800 -0.314 0.000 2.243 60 Q HA 0.748 5.089 4.340 0.000 0.000 0.252 60 Q C -0.580 175.295 176.000 -0.209 0.000 0.909 60 Q CA 0.203 55.607 55.803 -0.665 0.000 0.922 60 Q CB 1.807 30.160 28.738 -0.641 0.000 1.215 60 Q HN 1.069 nan 8.270 nan 0.000 0.427 61 A N 3.518 126.272 122.820 -0.110 0.000 2.582 61 A HA 0.294 4.614 4.320 0.000 0.000 0.297 61 A C -1.563 176.089 177.584 0.114 0.000 1.059 61 A CA -0.780 51.301 52.037 0.073 0.000 0.705 61 A CB 1.280 20.342 19.000 0.104 0.000 1.279 61 A HN 0.674 nan 8.150 nan 0.000 0.404 62 D N 1.396 121.776 120.400 -0.034 0.000 2.312 62 D HA 0.425 5.065 4.640 0.000 0.000 0.252 62 D C 0.398 176.594 176.300 -0.173 0.000 1.150 62 D CA -0.022 53.778 54.000 -0.335 0.000 0.870 62 D CB 0.859 41.527 40.800 -0.219 0.000 1.153 62 D HN 0.392 nan 8.370 nan 0.000 0.457 63 L N 2.770 123.879 121.223 -0.191 0.000 2.700 63 L HA 0.121 4.461 4.340 0.000 0.000 0.234 63 L C 1.280 178.107 176.870 -0.070 0.000 1.156 63 L CA -0.196 54.581 54.840 -0.105 0.000 0.946 63 L CB 0.157 42.155 42.059 -0.101 0.000 1.216 63 L HN 0.349 nan 8.230 nan 0.000 0.493 64 T N 0.612 115.117 114.554 -0.082 0.000 2.932 64 T HA -0.032 4.318 4.350 0.000 0.000 0.312 64 T C 0.396 175.088 174.700 -0.012 0.000 1.071 64 T CA -0.077 62.007 62.100 -0.027 0.000 1.128 64 T CB 0.384 69.247 68.868 -0.009 0.000 0.984 64 T HN 0.171 nan 8.240 nan 0.000 0.549 65 N N 2.070 120.773 118.700 0.005 0.000 2.492 65 N HA 0.328 5.068 4.740 0.000 0.000 0.262 65 N C -0.767 174.749 175.510 0.010 0.000 1.202 65 N CA 0.531 53.586 53.050 0.009 0.000 0.926 65 N CB 0.319 38.813 38.487 0.011 0.000 1.078 65 N HN 0.800 nan 8.380 nan 0.000 0.454 66 S N 1.720 117.426 115.700 0.011 0.000 2.645 66 S HA 0.161 4.631 4.470 0.000 0.000 0.268 66 S C 0.582 175.189 174.600 0.013 0.000 1.110 66 S CA -0.700 57.507 58.200 0.011 0.000 0.823 66 S CB 0.028 63.234 63.200 0.009 0.000 1.091 66 S HN 0.614 nan 8.310 nan 0.000 0.466 67 N N 0.848 119.555 118.700 0.012 0.000 2.272 67 N HA -0.148 4.592 4.740 0.000 0.000 0.185 67 N C 1.585 177.101 175.510 0.011 0.000 1.014 67 N CA 2.074 55.131 53.050 0.012 0.000 0.870 67 N CB -0.902 37.591 38.487 0.010 0.000 0.975 67 N HN 1.261 nan 8.380 nan 0.000 0.433 68 V N -3.005 116.914 119.914 0.009 0.000 3.647 68 V HA 0.207 4.327 4.120 0.000 0.000 0.279 68 V C 2.148 178.244 176.094 0.003 0.000 1.314 68 V CA -0.104 62.200 62.300 0.006 0.000 1.125 68 V CB -0.657 31.169 31.823 0.006 0.000 0.907 68 V HN 0.063 nan 8.190 nan 0.000 0.434 69 L N 1.593 122.819 121.223 0.005 0.000 2.046 69 L HA 0.090 4.430 4.340 0.000 0.000 0.208 69 L C -0.042 176.830 176.870 0.002 0.000 1.077 69 L CA 2.453 57.294 54.840 0.001 0.000 0.747 69 L CB -1.498 40.565 42.059 0.007 0.000 0.896 69 L HN 0.273 nan 8.230 nan 0.000 0.432 70 P HA -0.181 nan 4.420 nan 0.000 0.216 70 P C 1.545 178.840 177.300 -0.009 0.000 1.153 70 P CA 2.126 65.229 63.100 0.005 0.000 0.858 70 P CB -0.205 31.505 31.700 0.016 0.000 0.789 71 A N -0.796 122.021 122.820 -0.005 0.000 1.930 71 A HA -0.152 4.168 4.320 0.000 0.000 0.217 71 A C 2.347 179.926 177.584 -0.008 0.000 1.175 71 A CA 2.045 54.077 52.037 -0.008 0.000 0.627 71 A CB -1.515 17.482 19.000 -0.005 0.000 0.815 71 A HN 0.118 nan 8.150 nan 0.000 0.443 72 S N -0.798 114.897 115.700 -0.008 0.000 2.368 72 S HA -0.203 4.267 4.470 0.000 0.000 0.225 72 S C 1.933 176.522 174.600 -0.017 0.000 1.030 72 S CA 1.491 59.685 58.200 -0.010 0.000 0.999 72 S CB -0.677 62.514 63.200 -0.015 0.000 0.844 72 S HN 0.724 nan 8.310 nan 0.000 0.459 73 C N 1.281 120.565 119.300 -0.026 0.000 2.440 73 C HA -0.012 4.448 4.460 0.000 0.000 0.278 73 C C 2.706 177.687 174.990 -0.015 0.000 1.295 73 C CA 0.565 59.562 59.018 -0.035 0.000 1.738 73 C CB -1.137 26.576 27.740 -0.045 0.000 1.987 73 C HN 0.698 nan 8.230 nan 0.000 0.492 74 E N 1.148 121.339 120.200 -0.015 0.000 2.110 74 E HA -0.266 4.084 4.350 0.000 0.000 0.193 74 E C 2.014 178.620 176.600 0.009 0.000 0.988 74 E CA 1.505 57.899 56.400 -0.010 0.000 0.804 74 E CB -0.112 29.573 29.700 -0.024 0.000 0.745 74 E HN 0.561 nan 8.360 nan 0.000 0.458 75 E N 0.755 120.960 120.200 0.008 0.000 2.110 75 E HA -0.154 4.197 4.350 0.000 0.000 0.193 75 E C 1.854 178.477 176.600 0.038 0.000 0.988 75 E CA 1.231 57.642 56.400 0.018 0.000 0.804 75 E CB -0.258 29.449 29.700 0.011 0.000 0.745 75 E HN 0.432 nan 8.360 nan 0.000 0.458 76 I N 0.279 120.871 120.570 0.036 0.000 2.179 76 I HA -0.253 3.917 4.170 0.000 0.000 0.242 76 I C 1.953 178.124 176.117 0.089 0.000 1.088 76 I CA 0.656 61.989 61.300 0.055 0.000 1.357 76 I CB -0.285 37.726 38.000 0.018 0.000 1.051 76 I HN 0.182 nan 8.210 nan 0.000 0.409 77 I N 0.858 121.490 120.570 0.104 0.000 2.179 77 I HA -0.270 3.900 4.170 0.000 0.000 0.242 77 I C 2.191 178.457 176.117 0.249 0.000 1.088 77 I CA 1.588 62.999 61.300 0.186 0.000 1.357 77 I CB -1.653 36.462 38.000 0.193 0.000 1.051 77 I HN 0.320 nan 8.210 nan 0.000 0.409 78 N N 1.055 119.852 118.700 0.163 0.000 2.205 78 N HA -0.158 4.582 4.740 0.000 0.000 0.186 78 N C 2.085 177.682 175.510 0.145 0.000 1.015 78 N CA 1.691 54.834 53.050 0.155 0.000 0.862 78 N CB -0.356 38.161 38.487 0.051 0.000 0.986 78 N HN 0.481 nan 8.380 nan 0.000 0.429 79 S N -0.485 115.269 115.700 0.090 0.000 2.382 79 S HA -0.139 4.332 4.470 0.000 0.000 0.228 79 S C 2.456 177.049 174.600 -0.011 0.000 1.027 79 S CA 1.020 59.238 58.200 0.031 0.000 0.991 79 S CB -0.937 62.281 63.200 0.031 0.000 0.823 79 S HN 0.465 nan 8.310 nan 0.000 0.469 80 C N 0.585 119.913 119.300 0.047 0.000 2.453 80 C HA 0.097 4.557 4.460 0.000 0.000 0.277 80 C C 2.320 177.266 174.990 -0.073 0.000 1.262 80 C CA 0.729 59.753 59.018 0.010 0.000 1.718 80 C CB -1.879 25.891 27.740 0.049 0.000 2.031 80 C HN 0.624 nan 8.230 nan 0.000 0.480 81 F N 1.107 121.066 119.950 0.014 0.000 2.171 81 F HA -0.056 4.472 4.527 0.000 0.000 0.300 81 F C 2.700 178.475 175.800 -0.041 0.000 1.090 81 F CA 1.685 59.684 58.000 -0.000 0.000 1.293 81 F CB -0.490 38.499 39.000 -0.018 0.000 1.013 81 F HN 0.178 nan 8.300 nan 0.000 0.486 82 R N -0.178 120.376 120.500 0.090 0.000 2.092 82 R HA -0.083 4.258 4.340 0.000 0.000 0.231 82 R C 2.375 178.604 176.300 -0.119 0.000 1.119 82 R CA 1.149 57.248 56.100 -0.003 0.000 0.970 82 R CB -0.702 29.588 30.300 -0.017 0.000 0.864 82 R HN 0.294 nan 8.270 nan 0.000 0.440 83 A N 0.017 122.657 122.820 -0.300 0.000 1.898 83 A HA -0.028 4.292 4.320 0.000 0.000 0.214 83 A C 1.504 178.764 177.584 -0.540 0.000 1.183 83 A CA 1.001 52.654 52.037 -0.640 0.000 0.622 83 A CB -0.102 18.113 19.000 -1.309 0.000 0.824 83 A HN 0.297 nan 8.150 nan 0.000 0.444 84 F N -2.636 117.312 119.950 -0.003 0.000 2.831 84 F HA 0.385 4.912 4.527 0.000 0.000 0.334 84 F C 1.703 177.480 175.800 -0.039 0.000 1.071 84 F CA 0.325 58.309 58.000 -0.026 0.000 1.172 84 F CB 0.910 39.881 39.000 -0.048 0.000 1.054 84 F HN 0.376 nan 8.300 nan 0.000 0.572 85 G N 2.065 110.929 108.800 0.107 0.000 2.176 85 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 85 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 85 G C 0.142 175.091 174.900 0.082 0.000 0.979 85 G CA 0.230 45.402 45.100 0.120 0.000 0.641 85 G HN 0.512 nan 8.290 nan 0.000 0.530 86 R N -2.273 118.100 120.500 -0.212 0.000 2.728 86 R HA 0.638 4.978 4.340 0.000 0.000 0.274 86 R C -1.545 174.278 176.300 -0.795 0.000 1.032 86 R CA -0.417 55.417 56.100 -0.442 0.000 0.866 86 R CB 0.831 31.058 30.300 -0.123 0.000 1.263 86 R HN 0.783 nan 8.270 nan 0.000 0.475 87 C N 1.912 120.747 119.300 -0.775 0.000 2.781 87 C HA 0.394 4.854 4.460 0.000 0.000 0.348 87 C C -0.006 174.935 174.990 -0.082 0.000 1.051 87 C CA -0.400 58.375 59.018 -0.405 0.000 1.347 87 C CB 0.663 28.098 27.740 -0.507 0.000 1.846 87 C HN 0.956 nan 8.230 nan 0.000 0.473 88 D N 2.163 122.633 120.400 0.117 0.000 2.277 88 D HA 0.116 4.757 4.640 0.000 0.000 0.209 88 D C 0.262 176.807 176.300 0.408 0.000 0.970 88 D CA 0.996 55.139 54.000 0.238 0.000 0.874 88 D CB 0.894 41.816 40.800 0.203 0.000 0.982 88 D HN 0.388 nan 8.370 nan 0.000 0.504 89 V N 1.707 121.811 119.914 0.316 0.000 2.709 89 V HA 0.321 4.441 4.120 0.000 0.000 0.308 89 V C -1.023 175.061 176.094 -0.016 0.000 1.062 89 V CA -0.896 61.445 62.300 0.068 0.000 0.901 89 V CB 2.839 34.607 31.823 -0.093 0.000 1.003 89 V HN -0.035 nan 8.190 nan 0.000 0.425 90 L N 6.115 127.168 121.223 -0.284 0.000 2.356 90 L HA 0.790 5.130 4.340 0.000 0.000 0.277 90 L C -0.895 175.844 176.870 -0.219 0.000 0.996 90 L CA -0.112 54.570 54.840 -0.264 0.000 0.822 90 L CB 1.937 43.713 42.059 -0.472 0.000 1.256 90 L HN 0.421 nan 8.230 nan 0.000 0.413 91 V N 5.076 124.909 119.914 -0.135 0.000 2.350 91 V HA 0.456 4.576 4.120 0.000 0.000 0.285 91 V C -0.263 175.784 176.094 -0.078 0.000 1.014 91 V CA -0.691 61.543 62.300 -0.109 0.000 0.831 91 V CB 1.219 32.988 31.823 -0.090 0.000 1.000 91 V HN 0.723 nan 8.190 nan 0.000 0.433 92 N N 3.994 122.644 118.700 -0.083 0.000 2.602 92 N HA 0.134 4.875 4.740 0.000 0.000 0.238 92 N C 0.661 176.149 175.510 -0.037 0.000 1.084 92 N CA 0.095 53.107 53.050 -0.063 0.000 0.952 92 N CB 1.014 39.460 38.487 -0.068 0.000 1.244 92 N HN 0.793 nan 8.380 nan 0.000 0.512 93 N N 1.314 120.007 118.700 -0.013 0.000 2.516 93 N HA 0.073 4.813 4.740 0.000 0.000 0.197 93 N C 0.230 175.761 175.510 0.036 0.000 1.064 93 N CA -0.165 52.890 53.050 0.007 0.000 0.866 93 N CB 0.303 38.798 38.487 0.014 0.000 1.255 93 N HN 0.377 nan 8.380 nan 0.000 0.447 94 A N 0.229 123.084 122.820 0.058 0.000 2.531 94 A HA 0.429 4.750 4.320 0.000 0.000 0.236 94 A C 0.003 177.637 177.584 0.083 0.000 1.062 94 A CA 0.405 52.502 52.037 0.100 0.000 0.760 94 A CB -0.048 19.031 19.000 0.131 0.000 0.995 94 A HN 0.298 nan 8.150 nan 0.000 0.501 95 S N 0.605 116.374 115.700 0.115 0.000 2.582 95 S HA 0.558 5.028 4.470 0.000 0.000 0.287 95 S C -0.546 174.165 174.600 0.185 0.000 1.146 95 S CA 0.030 58.314 58.200 0.139 0.000 0.941 95 S CB 0.637 63.923 63.200 0.144 0.000 1.115 95 S HN 2.055 nan 8.310 nan 0.000 0.458 96 A N 3.330 126.266 122.820 0.194 0.000 2.340 96 A HA 0.839 5.159 4.320 0.000 0.000 0.268 96 A C -0.795 176.947 177.584 0.264 0.000 1.100 96 A CA -0.312 51.856 52.037 0.219 0.000 0.803 96 A CB 0.252 19.353 19.000 0.168 0.000 1.043 96 A HN 1.379 nan 8.150 nan 0.000 0.488 97 F N 3.063 123.028 119.950 0.025 0.000 2.915 97 F HA 0.559 5.086 4.527 0.000 0.000 0.350 97 F C -1.501 174.353 175.800 0.091 0.000 1.248 97 F CA -0.592 57.364 58.000 -0.074 0.000 1.084 97 F CB 1.081 39.980 39.000 -0.169 0.000 1.391 97 F HN 0.749 nan 8.300 nan 0.000 0.548 98 Y N 4.035 124.155 120.300 -0.301 0.000 2.662 98 Y HA 0.743 5.293 4.550 0.000 0.000 0.334 98 Y C -3.309 172.053 175.900 -0.896 0.000 1.185 98 Y CA -2.918 54.901 58.100 -0.469 0.000 1.074 98 Y CB 0.537 38.872 38.460 -0.208 0.000 1.330 98 Y HN 0.247 nan 8.280 nan 0.000 0.458 99 P HA 0.281 nan 4.420 nan 0.000 0.277 99 P C -0.445 176.625 177.300 -0.383 0.000 1.240 99 P CA -0.218 62.175 63.100 -1.178 0.000 0.798 99 P CB 1.398 32.542 31.700 -0.925 0.000 0.979 100 T N -1.790 112.583 114.554 -0.302 0.000 3.305 100 T HA 0.399 4.749 4.350 0.000 0.000 0.348 100 T C -2.748 171.902 174.700 -0.084 0.000 1.394 100 T CA -2.162 59.873 62.100 -0.108 0.000 1.549 100 T CB -0.195 68.642 68.868 -0.052 0.000 0.962 100 T HN 0.105 nan 8.240 nan 0.000 0.609 101 P HA 0.218 nan 4.420 nan 0.000 0.266 101 P C 0.976 178.264 177.300 -0.021 0.000 1.195 101 P CA -0.484 62.591 63.100 -0.043 0.000 0.768 101 P CB 0.829 32.506 31.700 -0.037 0.000 0.838 102 L N 1.246 122.464 121.223 -0.007 0.000 2.217 102 L HA 0.012 4.353 4.340 0.000 0.000 0.211 102 L C 1.174 178.043 176.870 -0.002 0.000 1.107 102 L CA 1.035 55.874 54.840 -0.002 0.000 0.783 102 L CB -0.100 41.962 42.059 0.005 0.000 0.919 102 L HN 0.210 nan 8.230 nan 0.000 0.442 115 T N -1.846 112.706 114.554 -0.003 0.000 2.813 115 T HA 0.095 4.445 4.350 0.000 0.000 0.297 115 T C 1.207 175.919 174.700 0.019 0.000 1.036 115 T CA -0.581 61.523 62.100 0.005 0.000 1.044 115 T CB 1.463 70.336 68.868 0.007 0.000 0.993 115 T HN 0.347 nan 8.240 nan 0.000 0.535 116 V N 1.587 121.512 119.914 0.017 0.000 2.515 116 V HA -0.117 4.003 4.120 0.000 0.000 0.250 116 V C 2.751 178.863 176.094 0.031 0.000 1.058 116 V CA 2.239 64.555 62.300 0.026 0.000 1.064 116 V CB -0.977 30.855 31.823 0.015 0.000 0.675 116 V HN 1.004 nan 8.190 nan 0.000 0.461 117 E N -0.903 119.310 120.200 0.023 0.000 2.150 117 E HA -0.199 4.152 4.350 0.000 0.000 0.193 117 E C 1.981 178.602 176.600 0.034 0.000 0.985 117 E CA 1.843 58.257 56.400 0.023 0.000 0.814 117 E CB -0.997 28.712 29.700 0.016 0.000 0.752 117 E HN 0.572 nan 8.360 nan 0.000 0.466 118 T N 1.610 116.189 114.554 0.041 0.000 2.857 118 T HA -0.104 4.247 4.350 0.000 0.000 0.266 118 T C 1.936 176.695 174.700 0.098 0.000 1.048 118 T CA 1.420 63.555 62.100 0.058 0.000 1.139 118 T CB -0.092 68.804 68.868 0.047 0.000 0.874 118 T HN 0.265 nan 8.240 nan 0.000 0.455 119 Q N 0.407 120.278 119.800 0.117 0.000 2.084 119 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 119 Q C 2.540 178.601 176.000 0.101 0.000 0.978 119 Q CA 1.182 57.099 55.803 0.191 0.000 0.844 119 Q CB -0.460 28.397 28.738 0.198 0.000 0.898 119 Q HN 0.335 nan 8.270 nan 0.000 0.426 120 V N 1.115 121.063 119.914 0.058 0.000 2.287 120 V HA -0.315 3.805 4.120 0.000 0.000 0.248 120 V C 2.310 178.421 176.094 0.029 0.000 1.053 120 V CA 1.920 64.237 62.300 0.028 0.000 1.027 120 V CB -1.063 30.770 31.823 0.017 0.000 0.646 120 V HN 0.430 nan 8.190 nan 0.000 0.447 121 A N -0.485 122.358 122.820 0.039 0.000 1.908 121 A HA -0.258 4.062 4.320 0.000 0.000 0.218 121 A C 2.183 179.792 177.584 0.042 0.000 1.181 121 A CA 2.059 54.116 52.037 0.034 0.000 0.627 121 A CB -0.458 18.563 19.000 0.035 0.000 0.818 121 A HN 0.652 nan 8.150 nan 0.000 0.445 122 E N -0.382 119.862 120.200 0.074 0.000 2.028 122 E HA -0.095 4.256 4.350 0.000 0.000 0.190 122 E C 2.046 178.679 176.600 0.055 0.000 0.984 122 E CA 1.164 57.620 56.400 0.093 0.000 0.800 122 E CB -0.259 29.560 29.700 0.199 0.000 0.758 122 E HN 0.598 nan 8.360 nan 0.000 0.448 123 L N 0.780 122.010 121.223 0.012 0.000 2.044 123 L HA -0.140 4.201 4.340 0.000 0.000 0.205 123 L C 2.348 179.217 176.870 -0.003 0.000 1.075 123 L CA 0.523 55.346 54.840 -0.029 0.000 0.747 123 L CB -0.200 41.793 42.059 -0.110 0.000 0.903 123 L HN 0.190 nan 8.230 nan 0.000 0.435 124 I N -0.197 120.370 120.570 -0.005 0.000 2.406 124 I HA -0.073 4.097 4.170 0.000 0.000 0.249 124 I C 2.619 178.734 176.117 -0.004 0.000 1.122 124 I CA 1.319 62.612 61.300 -0.012 0.000 1.431 124 I CB -1.941 36.049 38.000 -0.016 0.000 1.087 124 I HN 0.200 nan 8.210 nan 0.000 0.424 125 G N 1.546 110.350 108.800 0.007 0.000 2.480 125 G HA2 -0.292 3.668 3.960 0.000 0.000 0.216 125 G HA3 -0.292 3.668 3.960 0.000 0.000 0.216 125 G C 1.756 176.660 174.900 0.007 0.000 1.200 125 G CA 1.946 47.051 45.100 0.009 0.000 0.782 125 G HN 0.461 nan 8.290 nan 0.000 0.554 126 T N -1.039 113.524 114.554 0.015 0.000 2.777 126 T HA -0.067 4.283 4.350 0.000 0.000 0.266 126 T C 2.034 176.744 174.700 0.016 0.000 1.040 126 T CA 1.399 63.510 62.100 0.018 0.000 1.141 126 T CB -0.264 68.635 68.868 0.052 0.000 0.868 126 T HN 0.208 nan 8.240 nan 0.000 0.444 127 N N 1.173 119.881 118.700 0.013 0.000 2.446 127 N HA 0.291 5.031 4.740 0.000 0.000 0.179 127 N C 1.571 177.067 175.510 -0.024 0.000 1.054 127 N CA 1.022 54.065 53.050 -0.012 0.000 0.905 127 N CB 0.285 38.742 38.487 -0.051 0.000 0.973 127 N HN 0.666 nan 8.380 nan 0.000 0.448 128 A N -0.030 122.784 122.820 -0.009 0.000 1.786 128 A HA 0.204 4.524 4.320 0.000 0.000 0.208 128 A C 1.611 179.221 177.584 0.043 0.000 1.787 128 A CA -0.110 51.927 52.037 0.000 0.000 1.125 128 A CB 0.075 19.060 19.000 -0.025 0.000 1.082 128 A HN -0.048 nan 8.150 nan 0.000 0.534 129 I N 1.306 121.898 120.570 0.037 0.000 2.286 129 I HA -0.096 4.075 4.170 0.000 0.000 0.245 129 I C 2.870 179.068 176.117 0.135 0.000 1.104 129 I CA 1.678 63.031 61.300 0.089 0.000 1.397 129 I CB -1.675 36.352 38.000 0.044 0.000 1.072 129 I HN 0.355 nan 8.210 nan 0.000 0.417 130 A N 1.627 124.480 122.820 0.056 0.000 1.877 130 A HA -0.103 4.218 4.320 0.000 0.000 0.216 130 A C 0.268 177.858 177.584 0.010 0.000 1.186 130 A CA 1.573 53.618 52.037 0.015 0.000 0.620 130 A CB -2.006 16.974 19.000 -0.034 0.000 0.822 130 A HN 0.264 nan 8.150 nan 0.000 0.443 131 P HA -0.199 nan 4.420 nan 0.000 0.216 131 P C 1.488 178.810 177.300 0.038 0.000 1.153 131 P CA 1.331 64.434 63.100 0.004 0.000 0.858 131 P CB -0.170 31.534 31.700 0.007 0.000 0.789 132 F N 0.149 120.075 119.950 -0.040 0.000 2.075 132 F HA -0.180 4.347 4.527 0.000 0.000 0.297 132 F C 1.924 177.712 175.800 -0.020 0.000 1.113 132 F CA 1.577 59.560 58.000 -0.028 0.000 1.218 132 F CB -1.028 37.958 39.000 -0.023 0.000 0.984 132 F HN -0.253 nan 8.300 nan 0.000 0.472 133 L N -0.112 121.021 121.223 -0.150 0.000 2.093 133 L HA -0.210 4.130 4.340 0.000 0.000 0.208 133 L C 2.512 179.271 176.870 -0.185 0.000 1.085 133 L CA 1.054 55.749 54.840 -0.243 0.000 0.755 133 L CB -0.779 41.262 42.059 -0.031 0.000 0.904 133 L HN 0.247 nan 8.230 nan 0.000 0.435 134 L N -0.834 120.325 121.223 -0.107 0.000 2.046 134 L HA -0.205 4.136 4.340 0.000 0.000 0.208 134 L C 2.622 179.462 176.870 -0.051 0.000 1.077 134 L CA 1.464 56.265 54.840 -0.064 0.000 0.747 134 L CB -0.823 41.198 42.059 -0.063 0.000 0.896 134 L HN 0.244 nan 8.230 nan 0.000 0.432 135 T N -0.481 114.004 114.554 -0.115 0.000 2.746 135 T HA -0.264 4.087 4.350 0.000 0.000 0.267 135 T C 1.840 176.487 174.700 -0.089 0.000 1.039 135 T CA 1.594 63.635 62.100 -0.098 0.000 1.142 135 T CB -0.181 68.616 68.868 -0.118 0.000 0.866 135 T HN 0.277 nan 8.240 nan 0.000 0.444 136 M N 0.982 120.425 119.600 -0.262 0.000 2.065 136 M HA -0.163 4.318 4.480 0.000 0.000 0.259 136 M C 2.329 178.553 176.300 -0.126 0.000 1.069 136 M CA 1.712 56.856 55.300 -0.261 0.000 1.110 136 M CB -0.204 32.127 32.600 -0.448 0.000 1.328 136 M HN 0.119 nan 8.290 nan 0.000 0.405 137 S N 0.084 115.731 115.700 -0.088 0.000 2.383 137 S HA -0.134 4.336 4.470 0.000 0.000 0.227 137 S C 1.500 176.119 174.600 0.032 0.000 1.026 137 S CA 1.354 59.532 58.200 -0.037 0.000 0.981 137 S CB -0.597 62.592 63.200 -0.018 0.000 0.818 137 S HN 0.609 nan 8.310 nan 0.000 0.472 138 F N 2.589 122.507 119.950 -0.053 0.000 2.095 138 F HA -0.169 4.358 4.527 0.000 0.000 0.298 138 F C 2.328 178.109 175.800 -0.032 0.000 1.104 138 F CA 1.313 59.315 58.000 0.005 0.000 1.232 138 F CB -0.617 38.375 39.000 -0.012 0.000 0.987 138 F HN 0.185 nan 8.300 nan 0.000 0.475 139 A N -0.349 122.531 122.820 0.099 0.000 1.898 139 A HA -0.232 4.088 4.320 0.000 0.000 0.216 139 A C 2.068 179.512 177.584 -0.233 0.000 1.181 139 A CA 1.666 53.647 52.037 -0.093 0.000 0.620 139 A CB -1.004 17.930 19.000 -0.110 0.000 0.819 139 A HN 0.534 nan 8.150 nan 0.000 0.442 140 Q N -0.263 119.428 119.800 -0.182 0.000 2.084 140 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 140 Q C 1.928 177.799 176.000 -0.214 0.000 0.978 140 Q CA 1.517 57.208 55.803 -0.187 0.000 0.844 140 Q CB -0.169 28.482 28.738 -0.144 0.000 0.898 140 Q HN 0.444 nan 8.270 nan 0.000 0.426 141 R N 0.186 120.541 120.500 -0.242 0.000 2.316 141 R HA 0.045 4.385 4.340 0.000 0.000 0.202 141 R C 0.288 176.427 176.300 -0.269 0.000 1.029 141 R CA 0.407 56.297 56.100 -0.350 0.000 1.018 141 R CB -0.059 29.938 30.300 -0.506 0.000 0.888 141 R HN 0.413 nan 8.270 nan 0.000 0.471 153 N N 2.267 120.997 118.700 0.049 0.000 2.722 153 N HA 0.417 5.157 4.740 0.000 0.000 0.242 153 N C -1.502 174.069 175.510 0.101 0.000 1.398 153 N CA -0.254 52.832 53.050 0.060 0.000 0.755 153 N CB 0.165 38.678 38.487 0.043 0.000 1.268 153 N HN 0.617 nan 8.380 nan 0.000 0.522 154 L N 1.509 122.806 121.223 0.123 0.000 2.305 154 L HA 0.593 4.933 4.340 0.000 0.000 0.281 154 L C 0.452 177.420 176.870 0.163 0.000 1.085 154 L CA -0.377 54.589 54.840 0.210 0.000 0.813 154 L CB 1.146 43.356 42.059 0.252 0.000 1.157 154 L HN 0.555 nan 8.230 nan 0.000 0.436 155 S N 3.425 119.198 115.700 0.121 0.000 2.588 155 S HA 0.724 5.194 4.470 0.000 0.000 0.269 155 S C -1.059 173.411 174.600 -0.217 0.000 1.157 155 S CA -0.899 57.282 58.200 -0.032 0.000 0.824 155 S CB 1.690 64.866 63.200 -0.040 0.000 1.126 155 S HN 0.409 nan 8.310 nan 0.000 0.464 156 I N 1.456 121.877 120.570 -0.248 0.000 2.509 156 I HA 0.614 4.785 4.170 0.000 0.000 0.293 156 I C -1.162 174.844 176.117 -0.185 0.000 1.020 156 I CA -1.141 59.969 61.300 -0.315 0.000 1.088 156 I CB 2.194 39.976 38.000 -0.363 0.000 1.267 156 I HN 0.503 nan 8.210 nan 0.000 0.430 157 V N 5.182 124.996 119.914 -0.167 0.000 2.444 157 V HA 0.399 4.519 4.120 0.000 0.000 0.294 157 V C -0.480 175.555 176.094 -0.098 0.000 1.022 157 V CA -0.785 61.448 62.300 -0.112 0.000 0.850 157 V CB 1.747 33.512 31.823 -0.097 0.000 0.992 157 V HN 0.627 nan 8.190 nan 0.000 0.426 158 N N 4.278 122.931 118.700 -0.077 0.000 2.421 158 N HA 0.433 5.173 4.740 0.000 0.000 0.285 158 N C -0.827 174.651 175.510 -0.052 0.000 1.027 158 N CA -0.591 52.420 53.050 -0.064 0.000 0.918 158 N CB 2.167 40.619 38.487 -0.058 0.000 1.152 158 N HN 0.419 nan 8.380 nan 0.000 0.485 159 L N 2.637 123.833 121.223 -0.046 0.000 2.342 159 L HA 0.240 4.580 4.340 0.000 0.000 0.285 159 L C 0.638 177.482 176.870 -0.042 0.000 1.095 159 L CA -0.041 54.776 54.840 -0.039 0.000 0.843 159 L CB -0.411 41.630 42.059 -0.030 0.000 1.201 159 L HN 0.540 nan 8.230 nan 0.000 0.445 160 C N 2.477 121.747 119.300 -0.050 0.000 2.108 160 C HA 0.538 4.998 4.460 0.000 0.000 0.348 160 C C 0.453 175.410 174.990 -0.056 0.000 2.883 160 C CA -0.501 58.477 59.018 -0.067 0.000 1.843 160 C CB 1.652 29.348 27.740 -0.073 0.000 2.291 160 C HN 0.755 nan 8.230 nan 0.000 0.353 161 D N -1.243 119.117 120.400 -0.066 0.000 2.891 161 D HA 0.385 5.025 4.640 0.000 0.000 0.224 161 D C 0.125 176.397 176.300 -0.047 0.000 1.321 161 D CA -0.175 53.802 54.000 -0.038 0.000 0.929 161 D CB 1.664 42.474 40.800 0.017 0.000 1.551 161 D HN 0.539 nan 8.370 nan 0.000 0.574 162 A N 3.788 126.587 122.820 -0.035 0.000 2.121 162 A HA -0.076 4.244 4.320 0.000 0.000 0.218 162 A C 1.509 179.089 177.584 -0.007 0.000 1.154 162 A CA 0.895 52.917 52.037 -0.025 0.000 0.679 162 A CB -0.160 18.830 19.000 -0.017 0.000 0.795 162 A HN 0.553 nan 8.150 nan 0.000 0.458 163 M N 0.368 119.972 119.600 0.007 0.000 2.493 163 M HA 0.069 4.549 4.480 0.000 0.000 0.244 163 M C 1.618 177.951 176.300 0.056 0.000 1.182 163 M CA 0.248 55.574 55.300 0.043 0.000 0.981 163 M CB -0.455 32.181 32.600 0.059 0.000 1.551 163 M HN 0.372 nan 8.290 nan 0.000 0.476 164 V N -2.003 117.912 119.914 0.002 0.000 2.720 164 V HA -0.131 3.990 4.120 0.000 0.000 0.256 164 V C 1.105 177.275 176.094 0.127 0.000 1.082 164 V CA 1.605 63.900 62.300 -0.007 0.000 1.101 164 V CB -0.628 30.996 31.823 -0.331 0.000 0.693 164 V HN 0.246 nan 8.190 nan 0.000 0.479 165 D N -0.019 120.436 120.400 0.091 0.000 2.349 165 D HA 0.150 4.790 4.640 0.000 0.000 0.214 165 D C 0.624 176.990 176.300 0.111 0.000 1.063 165 D CA 0.390 54.471 54.000 0.135 0.000 0.847 165 D CB 0.432 41.290 40.800 0.096 0.000 0.933 165 D HN 0.615 nan 8.370 nan 0.000 0.513 166 Q N 0.991 120.855 119.800 0.107 0.000 3.230 166 Q HA 0.221 4.561 4.340 0.000 0.000 0.303 166 Q C -2.463 173.612 176.000 0.125 0.000 0.884 166 Q CA -1.221 54.645 55.803 0.106 0.000 0.859 166 Q CB 2.379 31.173 28.738 0.094 0.000 1.432 166 Q HN 0.073 nan 8.270 nan 0.000 0.403 167 P HA 0.196 nan 4.420 nan 0.000 0.278 167 P C -0.281 177.114 177.300 0.159 0.000 1.258 167 P CA -0.502 62.695 63.100 0.162 0.000 0.811 167 P CB 1.058 32.873 31.700 0.192 0.000 1.063 168 C N 1.400 120.777 119.300 0.128 0.000 2.662 168 C HA 0.189 4.649 4.460 0.000 0.000 0.420 168 C C 1.182 176.324 174.990 0.254 0.000 1.314 168 C CA -0.196 58.889 59.018 0.111 0.000 1.963 168 C CB -1.102 26.483 27.740 -0.258 0.000 2.686 168 C HN 0.586 nan 8.230 nan 0.000 0.609 169 M N 3.906 123.659 119.600 0.255 0.000 2.252 169 M HA 0.383 4.863 4.480 0.000 0.000 0.348 169 M C 0.910 177.398 176.300 0.314 0.000 1.334 169 M CA 1.202 56.644 55.300 0.237 0.000 1.071 169 M CB -0.422 32.282 32.600 0.174 0.000 1.763 169 M HN 1.168 nan 8.290 nan 0.000 0.452 170 A N 4.138 127.080 122.820 0.204 0.000 2.945 170 A HA -0.207 4.113 4.320 0.000 0.000 0.251 170 A C 0.110 177.689 177.584 -0.009 0.000 1.355 170 A CA 1.138 53.224 52.037 0.082 0.000 0.905 170 A CB -2.733 16.270 19.000 0.006 0.000 1.104 170 A HN 0.783 nan 8.150 nan 0.000 0.733 171 F N 0.535 120.501 119.950 0.028 0.000 2.983 171 F HA 0.319 4.847 4.527 0.000 0.000 0.307 171 F C 1.697 177.550 175.800 0.089 0.000 1.218 171 F CA 0.663 58.681 58.000 0.030 0.000 1.323 171 F CB 0.320 39.340 39.000 0.034 0.000 0.989 171 F HN 0.178 nan 8.300 nan 0.000 0.509 172 S N 0.189 115.974 115.700 0.141 0.000 2.356 172 S HA -0.162 4.309 4.470 0.000 0.000 0.223 172 S C 2.241 176.894 174.600 0.088 0.000 1.032 172 S CA 1.280 59.545 58.200 0.108 0.000 1.005 172 S CB -0.189 63.039 63.200 0.047 0.000 0.867 172 S HN 0.454 nan 8.310 nan 0.000 0.449 173 L N -0.223 121.032 121.223 0.053 0.000 2.056 173 L HA -0.117 4.223 4.340 0.000 0.000 0.207 173 L C 2.318 179.223 176.870 0.057 0.000 1.078 173 L CA 1.446 56.302 54.840 0.027 0.000 0.749 173 L CB -0.548 41.506 42.059 -0.010 0.000 0.901 173 L HN 0.366 nan 8.230 nan 0.000 0.433 174 Y N 1.193 121.497 120.300 0.008 0.000 2.128 174 Y HA -0.354 4.196 4.550 0.000 0.000 0.284 174 Y C 2.477 178.451 175.900 0.124 0.000 1.154 174 Y CA 2.234 60.381 58.100 0.080 0.000 1.149 174 Y CB -0.333 38.253 38.460 0.210 0.000 0.976 174 Y HN 0.226 nan 8.280 nan 0.000 0.505 175 N N -0.165 118.595 118.700 0.099 0.000 2.188 175 N HA -0.193 4.547 4.740 0.000 0.000 0.184 175 N C 1.757 177.303 175.510 0.060 0.000 1.018 175 N CA 1.943 55.027 53.050 0.057 0.000 0.858 175 N CB -0.303 38.316 38.487 0.219 0.000 0.989 175 N HN 0.481 nan 8.380 nan 0.000 0.426 176 M N -0.718 118.897 119.600 0.024 0.000 2.108 176 M HA -0.054 4.426 4.480 0.000 0.000 0.261 176 M C 2.171 178.461 176.300 -0.016 0.000 1.066 176 M CA 1.773 57.074 55.300 0.001 0.000 1.107 176 M CB -0.628 31.962 32.600 -0.017 0.000 1.356 176 M HN 0.311 nan 8.290 nan 0.000 0.406 177 G N 0.325 109.078 108.800 -0.078 0.000 2.418 177 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 177 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 177 G C 1.671 176.486 174.900 -0.141 0.000 1.158 177 G CA 0.757 45.795 45.100 -0.103 0.000 0.771 177 G HN 0.230 nan 8.290 nan 0.000 0.545 178 K N 0.195 120.440 120.400 -0.257 0.000 2.097 178 K HA -0.014 4.306 4.320 0.000 0.000 0.205 178 K C 2.073 178.579 176.600 -0.157 0.000 1.050 178 K CA 0.691 56.826 56.287 -0.254 0.000 0.938 178 K CB -0.611 31.646 32.500 -0.405 0.000 0.718 178 K HN 0.445 nan 8.250 nan 0.000 0.442 179 H N 0.441 119.439 119.070 -0.121 0.000 2.321 179 H HA -0.056 4.500 4.556 0.000 0.000 0.300 179 H C 1.937 177.227 175.328 -0.063 0.000 1.087 179 H CA 1.545 57.550 56.048 -0.072 0.000 1.319 179 H CB 0.131 29.861 29.762 -0.053 0.000 1.379 179 H HN 0.193 nan 8.280 nan 0.000 0.501 180 A N 1.108 123.959 122.820 0.052 0.000 1.940 180 A HA -0.164 4.156 4.320 0.000 0.000 0.219 180 A C 2.465 180.040 177.584 -0.015 0.000 1.176 180 A CA 1.353 53.392 52.037 0.002 0.000 0.631 180 A CB -0.743 18.243 19.000 -0.024 0.000 0.814 180 A HN 0.292 nan 8.150 nan 0.000 0.446 181 L N -0.152 121.049 121.223 -0.036 0.000 2.141 181 L HA -0.085 4.255 4.340 0.000 0.000 0.209 181 L C 2.360 179.206 176.870 -0.039 0.000 1.094 181 L CA 1.583 56.401 54.840 -0.038 0.000 0.763 181 L CB -0.407 41.615 42.059 -0.061 0.000 0.908 181 L HN 0.165 nan 8.230 nan 0.000 0.437 182 V N -0.185 119.696 119.914 -0.055 0.000 2.295 182 V HA -0.223 3.897 4.120 0.000 0.000 0.246 182 V C 2.598 178.681 176.094 -0.018 0.000 1.049 182 V CA 1.830 64.100 62.300 -0.050 0.000 1.024 182 V CB -1.630 30.145 31.823 -0.080 0.000 0.648 182 V HN 0.603 nan 8.190 nan 0.000 0.447 183 G N -0.165 108.633 108.800 -0.003 0.000 2.418 183 G HA2 -0.256 3.705 3.960 0.000 0.000 0.217 183 G HA3 -0.256 3.705 3.960 0.000 0.000 0.217 183 G C 1.588 176.494 174.900 0.011 0.000 1.158 183 G CA 1.130 46.234 45.100 0.006 0.000 0.771 183 G HN 0.441 nan 8.290 nan 0.000 0.545 184 L N 1.112 122.344 121.223 0.015 0.000 2.042 184 L HA -0.038 4.302 4.340 0.000 0.000 0.210 184 L C 2.890 179.778 176.870 0.029 0.000 1.076 184 L CA 2.669 57.536 54.840 0.044 0.000 0.749 184 L CB -1.075 41.023 42.059 0.064 0.000 0.893 184 L HN 0.194 nan 8.230 nan 0.000 0.432 185 T N -0.519 114.037 114.554 0.003 0.000 2.665 185 T HA -0.264 4.086 4.350 0.000 0.000 0.268 185 T C 1.808 176.506 174.700 -0.004 0.000 1.035 185 T CA 2.056 64.149 62.100 -0.011 0.000 1.151 185 T CB -0.261 68.592 68.868 -0.025 0.000 0.862 185 T HN 0.517 nan 8.240 nan 0.000 0.438 186 Q N 0.535 120.335 119.800 0.000 0.000 2.016 186 Q HA -0.048 4.292 4.340 0.000 0.000 0.200 186 Q C 2.838 178.846 176.000 0.014 0.000 0.978 186 Q CA 1.483 57.288 55.803 0.004 0.000 0.833 186 Q CB -0.240 28.500 28.738 0.004 0.000 0.895 186 Q HN 0.376 nan 8.270 nan 0.000 0.427 187 S N 0.756 116.471 115.700 0.024 0.000 2.368 187 S HA -0.171 4.300 4.470 0.000 0.000 0.225 187 S C 2.054 176.683 174.600 0.049 0.000 1.030 187 S CA 1.121 59.344 58.200 0.038 0.000 0.999 187 S CB -0.299 62.931 63.200 0.049 0.000 0.844 187 S HN 0.497 nan 8.310 nan 0.000 0.459 188 A N 1.413 124.263 122.820 0.050 0.000 1.930 188 A HA 0.200 4.520 4.320 0.000 0.000 0.217 188 A C 2.340 179.946 177.584 0.037 0.000 1.175 188 A CA 1.552 53.618 52.037 0.048 0.000 0.627 188 A CB -1.032 17.988 19.000 0.034 0.000 0.815 188 A HN 0.498 nan 8.150 nan 0.000 0.443 189 A N -0.205 122.625 122.820 0.017 0.000 1.883 189 A HA -0.112 4.208 4.320 0.000 0.000 0.217 189 A C 2.160 179.752 177.584 0.013 0.000 1.186 189 A CA 1.857 53.897 52.037 0.006 0.000 0.624 189 A CB -0.690 18.302 19.000 -0.013 0.000 0.822 189 A HN 0.720 nan 8.150 nan 0.000 0.444 190 L N -0.232 121.001 121.223 0.016 0.000 2.017 190 L HA -0.137 4.203 4.340 0.000 0.000 0.208 190 L C 2.322 179.214 176.870 0.037 0.000 1.073 190 L CA 2.755 57.604 54.840 0.016 0.000 0.745 190 L CB -0.531 41.538 42.059 0.017 0.000 0.894 190 L HN 0.591 nan 8.230 nan 0.000 0.432 191 E N -0.955 119.282 120.200 0.062 0.000 2.152 191 E HA -0.134 4.216 4.350 0.000 0.000 0.192 191 E C 2.001 178.702 176.600 0.168 0.000 0.983 191 E CA 0.844 57.303 56.400 0.097 0.000 0.818 191 E CB -0.027 29.733 29.700 0.100 0.000 0.758 191 E HN 0.590 nan 8.360 nan 0.000 0.467 192 L N -0.199 121.120 121.223 0.160 0.000 2.554 192 L HA 0.227 4.567 4.340 0.000 0.000 0.225 192 L C 2.359 179.363 176.870 0.223 0.000 1.104 192 L CA 0.284 55.285 54.840 0.268 0.000 0.866 192 L CB -0.040 42.122 42.059 0.171 0.000 1.047 192 L HN 0.130 nan 8.230 nan 0.000 0.468 193 A N 1.589 124.466 122.820 0.094 0.000 1.927 193 A HA -0.162 4.158 4.320 0.000 0.000 0.220 193 A C -0.055 177.529 177.584 -0.001 0.000 1.185 193 A CA 1.827 53.882 52.037 0.029 0.000 0.639 193 A CB -1.716 17.273 19.000 -0.018 0.000 0.820 193 A HN 0.283 nan 8.150 nan 0.000 0.451 194 P HA -0.111 nan 4.420 nan 0.000 0.222 194 P C 0.339 177.470 177.300 -0.281 0.000 1.147 194 P CA 0.900 63.874 63.100 -0.210 0.000 0.790 194 P CB -0.153 31.339 31.700 -0.346 0.000 0.780 195 Y N -1.568 118.741 120.300 0.015 0.000 2.490 195 Y HA 0.325 4.875 4.550 0.000 0.000 0.281 195 Y C 1.848 177.765 175.900 0.029 0.000 1.174 195 Y CA 0.429 58.542 58.100 0.021 0.000 1.295 195 Y CB -0.722 37.756 38.460 0.030 0.000 1.062 195 Y HN -0.042 nan 8.280 nan 0.000 0.522 196 G N 1.054 109.932 108.800 0.131 0.000 2.160 196 G HA2 -0.313 3.647 3.960 0.000 0.000 0.251 196 G HA3 -0.313 3.647 3.960 0.000 0.000 0.251 196 G C -0.030 174.940 174.900 0.117 0.000 1.008 196 G CA 0.096 45.252 45.100 0.093 0.000 0.724 196 G HN 0.371 nan 8.290 nan 0.000 0.514 197 I N 0.972 121.638 120.570 0.159 0.000 2.304 197 I HA 0.359 4.529 4.170 0.000 0.000 0.291 197 I C 1.006 177.173 176.117 0.082 0.000 1.018 197 I CA -0.682 60.714 61.300 0.160 0.000 1.260 197 I CB 0.798 38.939 38.000 0.235 0.000 1.390 197 I HN 0.040 nan 8.210 nan 0.000 0.475 198 R N 4.962 125.485 120.500 0.038 0.000 2.459 198 R HA 0.695 5.036 4.340 0.000 0.000 0.281 198 R C -1.044 175.234 176.300 -0.037 0.000 1.050 198 R CA -0.721 55.372 56.100 -0.011 0.000 1.055 198 R CB 1.756 32.036 30.300 -0.033 0.000 1.045 198 R HN 0.337 nan 8.270 nan 0.000 0.495 199 V N 3.071 122.959 119.914 -0.044 0.000 2.524 199 V HA 0.369 4.489 4.120 0.000 0.000 0.297 199 V C -0.593 175.470 176.094 -0.052 0.000 1.035 199 V CA -0.907 61.357 62.300 -0.060 0.000 0.867 199 V CB 1.541 33.336 31.823 -0.046 0.000 1.004 199 V HN 0.806 nan 8.190 nan 0.000 0.426 200 N N 2.034 120.699 118.700 -0.060 0.000 2.697 200 N HA 0.771 5.512 4.740 0.000 0.000 0.272 200 N C -0.369 175.114 175.510 -0.044 0.000 1.381 200 N CA -0.388 52.636 53.050 -0.043 0.000 0.797 200 N CB 2.885 41.349 38.487 -0.038 0.000 1.523 200 N HN 0.808 nan 8.380 nan 0.000 0.518 201 G N -0.561 108.223 108.800 -0.028 0.000 2.574 201 G HA2 0.603 4.563 3.960 0.000 0.000 0.299 201 G HA3 0.603 4.563 3.960 0.000 0.000 0.299 201 G C -1.413 173.477 174.900 -0.015 0.000 1.298 201 G CA -0.333 44.749 45.100 -0.031 0.000 0.952 201 G HN 0.245 nan 8.290 nan 0.000 0.477 202 V N 0.426 120.327 119.914 -0.021 0.000 2.487 202 V HA 0.691 4.811 4.120 0.000 0.000 0.298 202 V C 0.117 176.195 176.094 -0.026 0.000 1.028 202 V CA -0.712 61.580 62.300 -0.013 0.000 0.860 202 V CB 1.531 33.349 31.823 -0.009 0.000 0.991 202 V HN 1.151 nan 8.190 nan 0.000 0.427 203 A N 7.316 130.120 122.820 -0.026 0.000 2.508 203 A HA 0.813 5.133 4.320 0.000 0.000 0.336 203 A C -2.709 174.854 177.584 -0.036 0.000 1.360 203 A CA -1.640 50.376 52.037 -0.036 0.000 0.841 203 A CB 0.454 19.431 19.000 -0.038 0.000 1.136 203 A HN 0.595 nan 8.150 nan 0.000 0.489 204 P HA 0.249 nan 4.420 nan 0.000 0.270 204 P C 0.982 178.246 177.300 -0.060 0.000 1.223 204 P CA 0.311 63.377 63.100 -0.056 0.000 0.785 204 P CB 1.163 32.817 31.700 -0.077 0.000 0.923 205 G N 0.346 109.112 108.800 -0.056 0.000 2.548 205 G HA2 0.184 4.145 3.960 0.000 0.000 0.221 205 G HA3 0.184 4.145 3.960 0.000 0.000 0.221 205 G C -0.549 174.289 174.900 -0.103 0.000 1.796 205 G CA -0.008 45.061 45.100 -0.052 0.000 0.889 205 G HN 0.423 nan 8.290 nan 0.000 0.599 206 V N 1.393 121.258 119.914 -0.081 0.000 2.333 206 V HA 0.557 4.678 4.120 0.000 0.000 0.274 206 V C 0.334 176.368 176.094 -0.100 0.000 1.028 206 V CA -0.221 62.002 62.300 -0.128 0.000 0.851 206 V CB 0.732 32.525 31.823 -0.051 0.000 1.000 206 V HN 0.521 nan 8.190 nan 0.000 0.456 207 S N 4.680 120.298 115.700 -0.135 0.000 3.831 207 S HA 0.593 5.063 4.470 0.000 0.000 0.222 207 S C 0.025 174.559 174.600 -0.111 0.000 1.036 207 S CA -0.682 57.457 58.200 -0.101 0.000 1.519 207 S CB 0.481 63.625 63.200 -0.094 0.000 1.039 207 S HN 0.528 nan 8.310 nan 0.000 0.690 208 L N 2.644 123.807 121.223 -0.100 0.000 2.584 208 L HA 0.157 4.498 4.340 0.000 0.000 0.272 208 L C -0.341 176.459 176.870 -0.116 0.000 1.195 208 L CA -0.070 54.719 54.840 -0.085 0.000 0.920 208 L CB -0.311 41.708 42.059 -0.066 0.000 1.173 208 L HN 0.474 nan 8.230 nan 0.000 0.489 209 L N 5.254 126.422 121.223 -0.092 0.000 2.468 209 L HA 0.362 4.703 4.340 0.000 0.000 0.254 209 L C -1.859 174.976 176.870 -0.059 0.000 1.171 209 L CA -1.756 53.023 54.840 -0.102 0.000 0.809 209 L CB 0.124 42.146 42.059 -0.062 0.000 1.155 209 L HN 0.418 nan 8.230 nan 0.000 0.473 210 P HA 0.007 nan 4.420 nan 0.000 0.267 210 P C 0.658 177.963 177.300 0.008 0.000 1.205 210 P CA -0.202 62.898 63.100 0.000 0.000 0.765 210 P CB 0.671 32.390 31.700 0.032 0.000 0.828 211 V N 2.979 122.898 119.914 0.007 0.000 2.490 211 V HA -0.256 3.864 4.120 0.000 0.000 0.250 211 V C 2.156 178.261 176.094 0.018 0.000 1.061 211 V CA 2.541 64.847 62.300 0.010 0.000 1.064 211 V CB -1.320 30.507 31.823 0.006 0.000 0.670 211 V HN 0.686 nan 8.190 nan 0.000 0.461 212 A N -0.873 121.960 122.820 0.023 0.000 2.167 212 A HA 0.101 4.421 4.320 0.000 0.000 0.214 212 A C 1.374 178.980 177.584 0.037 0.000 1.151 212 A CA 0.196 52.249 52.037 0.027 0.000 0.735 212 A CB -0.363 18.653 19.000 0.027 0.000 0.802 212 A HN 0.536 nan 8.150 nan 0.000 0.467 213 M N 1.155 120.781 119.600 0.043 0.000 2.252 213 M HA 0.332 4.812 4.480 0.000 0.000 0.348 213 M C 0.664 176.998 176.300 0.056 0.000 1.334 213 M CA 0.063 55.398 55.300 0.059 0.000 1.071 213 M CB 0.369 33.011 32.600 0.070 0.000 1.763 213 M HN 0.286 nan 8.290 nan 0.000 0.452 214 G N 3.680 112.515 108.800 0.059 0.000 2.414 214 G HA2 0.003 3.964 3.960 0.000 0.000 0.236 214 G HA3 0.003 3.964 3.960 0.000 0.000 0.236 214 G C 0.540 175.474 174.900 0.056 0.000 1.293 214 G CA -0.492 44.638 45.100 0.050 0.000 0.869 214 G HN 0.918 nan 8.290 nan 0.000 0.556 215 E N 1.153 121.379 120.200 0.043 0.000 2.160 215 E HA -0.167 4.183 4.350 0.000 0.000 0.195 215 E C 2.475 179.104 176.600 0.048 0.000 0.991 215 E CA 1.349 57.775 56.400 0.043 0.000 0.810 215 E CB 0.056 29.774 29.700 0.030 0.000 0.742 215 E HN 0.865 nan 8.360 nan 0.000 0.466 216 E N 1.053 121.278 120.200 0.041 0.000 2.110 216 E HA -0.227 4.123 4.350 0.000 0.000 0.193 216 E C 1.850 178.479 176.600 0.048 0.000 0.988 216 E CA 1.178 57.599 56.400 0.035 0.000 0.804 216 E CB -0.356 29.358 29.700 0.024 0.000 0.745 216 E HN 0.402 nan 8.360 nan 0.000 0.458 217 E N 1.155 121.400 120.200 0.074 0.000 2.107 217 E HA -0.107 4.244 4.350 0.000 0.000 0.191 217 E C 2.020 178.743 176.600 0.205 0.000 0.982 217 E CA 0.658 57.129 56.400 0.119 0.000 0.809 217 E CB 0.141 29.928 29.700 0.145 0.000 0.756 217 E HN 0.210 nan 8.360 nan 0.000 0.459 218 K N 0.553 121.055 120.400 0.169 0.000 2.063 218 K HA -0.168 4.152 4.320 0.000 0.000 0.208 218 K C 1.763 178.468 176.600 0.175 0.000 1.048 218 K CA 1.556 57.954 56.287 0.186 0.000 0.928 218 K CB -0.100 32.461 32.500 0.102 0.000 0.713 218 K HN 0.107 nan 8.250 nan 0.000 0.442 219 D N 0.787 121.247 120.400 0.100 0.000 2.218 219 D HA -0.102 4.538 4.640 0.000 0.000 0.204 219 D C 1.642 177.965 176.300 0.039 0.000 0.976 219 D CA 1.073 55.111 54.000 0.063 0.000 0.853 219 D CB 0.044 40.864 40.800 0.034 0.000 0.939 219 D HN 0.168 nan 8.370 nan 0.000 0.481 220 K N -0.674 119.730 120.400 0.006 0.000 2.097 220 K HA -0.142 4.178 4.320 0.000 0.000 0.206 220 K C 2.108 178.610 176.600 -0.163 0.000 1.049 220 K CA 0.960 57.172 56.287 -0.125 0.000 0.933 220 K CB -0.132 32.234 32.500 -0.223 0.000 0.717 220 K HN 0.256 nan 8.250 nan 0.000 0.442 221 W N 1.081 122.378 121.300 -0.005 0.000 2.409 221 W HA -0.032 4.629 4.660 0.000 0.000 0.299 221 W C 2.304 178.813 176.519 -0.016 0.000 1.203 221 W CA 0.543 57.881 57.345 -0.012 0.000 1.298 221 W CB -0.123 29.328 29.460 -0.014 0.000 1.127 221 W HN -0.033 nan 8.180 nan 0.000 0.528 222 R N 0.286 120.913 120.500 0.212 0.000 2.091 222 R HA -0.125 4.215 4.340 0.000 0.000 0.238 222 R C 2.075 178.413 176.300 0.064 0.000 1.136 222 R CA 1.454 57.623 56.100 0.114 0.000 0.959 222 R CB -0.518 29.829 30.300 0.078 0.000 0.856 222 R HN 0.161 nan 8.270 nan 0.000 0.437 223 R N 0.773 121.293 120.500 0.034 0.000 2.237 223 R HA -0.071 4.269 4.340 0.000 0.000 0.219 223 R C 1.731 178.024 176.300 -0.010 0.000 1.080 223 R CA 0.979 57.080 56.100 0.001 0.000 0.995 223 R CB 0.033 30.320 30.300 -0.021 0.000 0.875 223 R HN 0.231 nan 8.270 nan 0.000 0.462 224 K N 0.117 120.517 120.400 -0.001 0.000 2.288 224 K HA 0.016 4.336 4.320 0.000 0.000 0.201 224 K C 0.352 176.958 176.600 0.010 0.000 1.048 224 K CA 0.476 56.757 56.287 -0.009 0.000 0.956 224 K CB 0.325 32.827 32.500 0.002 0.000 0.746 224 K HN -0.068 nan 8.250 nan 0.000 0.461 225 V N 3.215 123.147 119.914 0.030 0.000 2.427 225 V HA 0.042 4.162 4.120 0.000 0.000 0.268 225 V C -1.684 174.413 176.094 0.005 0.000 1.046 225 V CA -1.236 61.080 62.300 0.026 0.000 0.970 225 V CB 1.069 32.913 31.823 0.035 0.000 1.001 225 V HN 0.008 nan 8.190 nan 0.000 0.476 226 P HA -0.121 nan 4.420 nan 0.000 0.215 226 P C 0.589 177.885 177.300 -0.007 0.000 1.157 226 P CA 0.715 63.809 63.100 -0.011 0.000 0.868 226 P CB 0.189 31.880 31.700 -0.015 0.000 0.788 227 L N -0.380 120.841 121.223 -0.004 0.000 2.375 227 L HA 0.435 4.775 4.340 0.000 0.000 0.276 227 L C 1.109 177.978 176.870 -0.003 0.000 1.162 227 L CA 0.469 55.306 54.840 -0.005 0.000 0.991 227 L CB -1.158 40.897 42.059 -0.007 0.000 1.315 227 L HN 0.303 nan 8.230 nan 0.000 0.431 228 G N 2.640 111.438 108.800 -0.002 0.000 2.175 228 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 228 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 228 G C 0.600 175.503 174.900 0.003 0.000 0.982 228 G CA -0.045 45.055 45.100 -0.001 0.000 0.641 228 G HN 0.551 nan 8.290 nan 0.000 0.527 229 R N -0.938 119.566 120.500 0.006 0.000 3.333 229 R HA -0.205 4.136 4.340 0.000 0.000 0.256 229 R C 0.710 177.022 176.300 0.019 0.000 1.010 229 R CA 2.017 58.124 56.100 0.012 0.000 0.680 229 R CB -2.258 28.045 30.300 0.006 0.000 1.102 229 R HN 1.273 nan 8.270 nan 0.000 0.440 230 R N -0.845 119.667 120.500 0.020 0.000 2.710 230 R HA 0.384 4.724 4.340 0.000 0.000 0.270 230 R C -0.204 176.108 176.300 0.020 0.000 1.021 230 R CA -1.205 54.907 56.100 0.021 0.000 0.889 230 R CB 1.459 31.765 30.300 0.011 0.000 1.243 230 R HN 0.036 nan 8.270 nan 0.000 0.464 231 E N 1.822 122.031 120.200 0.016 0.000 2.374 231 E HA 0.333 4.683 4.350 0.000 0.000 0.260 231 E C -0.482 176.111 176.600 -0.012 0.000 1.101 231 E CA -0.454 55.945 56.400 -0.001 0.000 0.907 231 E CB 1.020 30.711 29.700 -0.014 0.000 1.014 231 E HN 0.652 nan 8.360 nan 0.000 0.427 232 A N 2.214 125.020 122.820 -0.024 0.000 2.477 232 A HA 0.255 4.575 4.320 0.000 0.000 0.246 232 A C 0.587 178.154 177.584 -0.028 0.000 1.078 232 A CA 0.069 52.091 52.037 -0.025 0.000 0.770 232 A CB -0.094 18.887 19.000 -0.031 0.000 1.011 232 A HN 0.740 nan 8.150 nan 0.000 0.494 233 S N 1.775 117.463 115.700 -0.021 0.000 2.600 233 S HA 0.414 4.884 4.470 0.000 0.000 0.265 233 S C 1.320 175.906 174.600 -0.024 0.000 1.325 233 S CA -0.113 58.075 58.200 -0.021 0.000 1.002 233 S CB 1.008 64.200 63.200 -0.014 0.000 0.921 233 S HN 1.628 nan 8.310 nan 0.000 0.554 234 A N 1.089 123.894 122.820 -0.024 0.000 1.933 234 A HA -0.065 4.255 4.320 0.000 0.000 0.218 234 A C 1.986 179.560 177.584 -0.016 0.000 1.175 234 A CA 1.765 53.788 52.037 -0.024 0.000 0.628 234 A CB -1.120 17.867 19.000 -0.021 0.000 0.814 234 A HN 0.904 nan 8.150 nan 0.000 0.444 235 E N -0.052 120.141 120.200 -0.011 0.000 2.150 235 E HA -0.167 4.183 4.350 0.000 0.000 0.193 235 E C 2.164 178.762 176.600 -0.005 0.000 0.985 235 E CA 1.379 57.776 56.400 -0.005 0.000 0.814 235 E CB -0.258 29.440 29.700 -0.002 0.000 0.752 235 E HN 0.761 nan 8.360 nan 0.000 0.466 236 Q N -0.183 119.611 119.800 -0.009 0.000 2.119 236 Q HA -0.118 4.222 4.340 0.000 0.000 0.201 236 Q C 1.887 177.881 176.000 -0.010 0.000 0.972 236 Q CA 0.807 56.604 55.803 -0.010 0.000 0.847 236 Q CB -0.006 28.723 28.738 -0.014 0.000 0.903 236 Q HN 0.277 nan 8.270 nan 0.000 0.433 237 I N 0.727 121.288 120.570 -0.015 0.000 2.179 237 I HA -0.223 3.947 4.170 0.000 0.000 0.242 237 I C 2.351 178.464 176.117 -0.007 0.000 1.088 237 I CA 1.371 62.661 61.300 -0.016 0.000 1.357 237 I CB -1.613 36.371 38.000 -0.027 0.000 1.051 237 I HN 0.117 nan 8.210 nan 0.000 0.409 238 A N 0.548 123.364 122.820 -0.007 0.000 1.972 238 A HA -0.219 4.102 4.320 0.000 0.000 0.219 238 A C 1.977 179.569 177.584 0.012 0.000 1.169 238 A CA 1.821 53.856 52.037 -0.003 0.000 0.635 238 A CB -0.619 18.379 19.000 -0.003 0.000 0.810 238 A HN 0.366 nan 8.150 nan 0.000 0.446 239 D N 0.139 120.549 120.400 0.018 0.000 2.149 239 D HA -0.105 4.535 4.640 0.000 0.000 0.198 239 D C 2.194 178.534 176.300 0.068 0.000 0.990 239 D CA 1.543 55.565 54.000 0.036 0.000 0.839 239 D CB -0.331 40.480 40.800 0.019 0.000 0.948 239 D HN 0.455 nan 8.370 nan 0.000 0.460 240 A N 0.464 123.318 122.820 0.057 0.000 1.930 240 A HA -0.094 4.226 4.320 0.000 0.000 0.217 240 A C 2.541 180.197 177.584 0.119 0.000 1.175 240 A CA 0.931 53.028 52.037 0.100 0.000 0.627 240 A CB -0.590 18.444 19.000 0.057 0.000 0.815 240 A HN 0.135 nan 8.150 nan 0.000 0.443 241 V N 0.693 120.636 119.914 0.047 0.000 2.287 241 V HA -0.263 3.857 4.120 0.000 0.000 0.248 241 V C 2.420 178.516 176.094 0.003 0.000 1.053 241 V CA 1.807 64.110 62.300 0.005 0.000 1.027 241 V CB -0.711 31.093 31.823 -0.032 0.000 0.646 241 V HN 0.507 nan 8.190 nan 0.000 0.447 242 I N -0.373 120.215 120.570 0.030 0.000 2.264 242 I HA -0.237 3.933 4.170 0.000 0.000 0.248 242 I C 2.345 178.513 176.117 0.084 0.000 1.111 242 I CA 1.783 63.108 61.300 0.041 0.000 1.382 242 I CB -1.252 36.785 38.000 0.061 0.000 1.060 242 I HN 0.390 nan 8.210 nan 0.000 0.418 243 F N 1.797 121.747 119.950 0.000 0.000 2.102 243 F HA -0.198 4.330 4.527 0.000 0.000 0.298 243 F C 2.337 178.143 175.800 0.010 0.000 1.105 243 F CA 1.641 59.646 58.000 0.009 0.000 1.239 243 F CB -0.561 38.442 39.000 0.005 0.000 0.991 243 F HN -0.069 nan 8.300 nan 0.000 0.474 244 L N 0.168 121.272 121.223 -0.199 0.000 2.201 244 L HA -0.141 4.199 4.340 0.000 0.000 0.212 244 L C 2.339 179.070 176.870 -0.232 0.000 1.105 244 L CA 1.150 55.810 54.840 -0.300 0.000 0.775 244 L CB -0.653 41.350 42.059 -0.093 0.000 0.913 244 L HN 0.304 nan 8.230 nan 0.000 0.440 245 V N -4.056 115.772 119.914 -0.143 0.000 3.406 245 V HA 0.082 4.202 4.120 0.000 0.000 0.263 245 V C 1.406 177.480 176.094 -0.034 0.000 1.172 245 V CA 0.213 62.467 62.300 -0.078 0.000 1.140 245 V CB -0.530 31.244 31.823 -0.081 0.000 0.784 245 V HN 0.383 nan 8.190 nan 0.000 0.467 246 S N 0.874 116.518 115.700 -0.092 0.000 2.608 246 S HA 0.483 4.953 4.470 0.000 0.000 0.261 246 S C 1.501 176.058 174.600 -0.071 0.000 1.314 246 S CA 0.238 58.412 58.200 -0.045 0.000 0.992 246 S CB 0.913 64.098 63.200 -0.026 0.000 0.935 246 S HN 0.656 nan 8.310 nan 0.000 0.564 247 G N 0.269 109.057 108.800 -0.021 0.000 2.498 247 G HA2 -0.073 3.887 3.960 0.000 0.000 0.219 247 G HA3 -0.073 3.887 3.960 0.000 0.000 0.219 247 G C 1.114 176.001 174.900 -0.021 0.000 1.119 247 G CA 0.527 45.618 45.100 -0.015 0.000 0.766 247 G HN 0.706 nan 8.290 nan 0.000 0.552 248 S N 0.029 115.710 115.700 -0.032 0.000 2.603 248 S HA 0.331 4.801 4.470 0.000 0.000 0.220 248 S C 1.726 176.275 174.600 -0.086 0.000 0.967 248 S CA 0.488 58.702 58.200 0.022 0.000 0.920 248 S CB 0.299 63.605 63.200 0.176 0.000 0.773 248 S HN 0.536 nan 8.310 nan 0.000 0.529 249 A N 0.321 122.980 122.820 -0.268 0.000 2.589 249 A HA 0.325 4.646 4.320 0.000 0.000 0.283 249 A C 1.248 178.760 177.584 -0.120 0.000 1.187 249 A CA -0.350 51.480 52.037 -0.346 0.000 0.957 249 A CB 0.066 18.603 19.000 -0.770 0.000 1.175 249 A HN 0.310 nan 8.150 nan 0.000 0.532 250 Q N -1.535 118.249 119.800 -0.027 0.000 2.488 250 Q HA -0.073 4.267 4.340 0.000 0.000 0.211 250 Q C 0.752 176.808 176.000 0.094 0.000 0.967 250 Q CA 0.987 56.803 55.803 0.022 0.000 0.926 250 Q CB -0.079 28.679 28.738 0.034 0.000 0.992 250 Q HN 0.825 nan 8.270 nan 0.000 0.506 251 Y N -0.176 120.110 120.300 -0.023 0.000 2.458 251 Y HA 0.236 4.786 4.550 0.000 0.000 0.256 251 Y C 0.123 176.021 175.900 -0.004 0.000 1.159 251 Y CA -0.286 57.811 58.100 -0.005 0.000 1.261 251 Y CB 0.749 39.213 38.460 0.007 0.000 1.119 251 Y HN -0.111 nan 8.280 nan 0.000 0.524 252 I N 1.100 121.689 120.570 0.032 0.000 2.312 252 I HA 0.224 4.394 4.170 0.000 0.000 0.291 252 I C 0.112 176.194 176.117 -0.059 0.000 1.031 252 I CA 0.053 61.352 61.300 -0.003 0.000 1.293 252 I CB 1.005 39.013 38.000 0.013 0.000 1.403 252 I HN -0.059 nan 8.210 nan 0.000 0.484 253 T N 3.595 118.105 114.554 -0.074 0.000 2.923 253 T HA 0.537 4.887 4.350 0.000 0.000 0.311 253 T C 0.407 175.079 174.700 -0.047 0.000 1.183 253 T CA 0.303 62.364 62.100 -0.065 0.000 1.020 253 T CB 1.512 70.331 68.868 -0.083 0.000 1.165 253 T HN 0.931 nan 8.240 nan 0.000 0.482 254 G N 2.297 111.078 108.800 -0.033 0.000 2.148 254 G HA2 -0.206 3.754 3.960 0.000 0.000 0.254 254 G HA3 -0.206 3.754 3.960 0.000 0.000 0.254 254 G C 0.119 175.013 174.900 -0.011 0.000 0.981 254 G CA 0.445 45.532 45.100 -0.021 0.000 0.670 254 G HN 0.951 nan 8.290 nan 0.000 0.528 255 S N -0.336 115.361 115.700 -0.005 0.000 2.525 255 S HA 0.743 5.213 4.470 0.000 0.000 0.290 255 S C 0.173 174.778 174.600 0.008 0.000 1.152 255 S CA -0.452 57.755 58.200 0.012 0.000 1.072 255 S CB 1.567 64.789 63.200 0.036 0.000 1.027 255 S HN 0.375 nan 8.310 nan 0.000 0.500 256 I N 3.183 123.758 120.570 0.007 0.000 2.382 256 I HA 0.371 4.541 4.170 0.000 0.000 0.285 256 I C -0.734 175.389 176.117 0.011 0.000 1.007 256 I CA -0.368 60.932 61.300 -0.001 0.000 1.142 256 I CB 1.077 39.065 38.000 -0.020 0.000 1.289 256 I HN 0.453 nan 8.210 nan 0.000 0.453 257 I N 6.757 127.341 120.570 0.022 0.000 2.322 257 I HA 0.192 4.362 4.170 0.000 0.000 0.292 257 I C 0.359 176.479 176.117 0.006 0.000 1.060 257 I CA -0.530 60.786 61.300 0.027 0.000 1.309 257 I CB 0.344 38.378 38.000 0.058 0.000 1.415 257 I HN 0.456 nan 8.210 nan 0.000 0.492 258 K N 5.238 125.637 120.400 -0.002 0.000 2.350 258 K HA 0.295 4.615 4.320 0.000 0.000 0.279 258 K C -0.469 176.124 176.600 -0.012 0.000 1.027 258 K CA -0.197 56.084 56.287 -0.010 0.000 0.969 258 K CB 1.275 33.770 32.500 -0.009 0.000 0.954 258 K HN 0.372 nan 8.250 nan 0.000 0.474 259 V N 3.995 123.899 119.914 -0.016 0.000 2.320 259 V HA 0.041 4.161 4.120 0.000 0.000 0.257 259 V C -0.314 175.767 176.094 -0.021 0.000 0.996 259 V CA -0.440 61.849 62.300 -0.019 0.000 0.928 259 V CB 0.310 32.122 31.823 -0.018 0.000 1.169 259 V HN 0.909 nan 8.190 nan 0.000 0.475 260 D N 1.012 121.402 120.400 -0.016 0.000 2.539 260 D HA 0.160 4.800 4.640 0.000 0.000 0.232 260 D C 1.384 177.682 176.300 -0.004 0.000 1.256 260 D CA 0.444 54.437 54.000 -0.012 0.000 0.810 260 D CB 0.713 41.508 40.800 -0.007 0.000 1.090 260 D HN 0.578 nan 8.370 nan 0.000 0.519 261 G N 0.532 109.327 108.800 -0.008 0.000 2.187 261 G HA2 -0.117 3.843 3.960 0.000 0.000 0.261 261 G HA3 -0.117 3.843 3.960 0.000 0.000 0.261 261 G C 1.274 176.173 174.900 -0.002 0.000 1.000 261 G CA 0.807 45.904 45.100 -0.005 0.000 0.718 261 G HN 1.458 nan 8.290 nan 0.000 0.519 262 G N -1.718 107.081 108.800 -0.002 0.000 2.176 262 G HA2 -0.151 3.809 3.960 0.000 0.000 0.253 262 G HA3 -0.151 3.809 3.960 0.000 0.000 0.253 262 G C 1.173 176.076 174.900 0.005 0.000 0.979 262 G CA 1.089 46.189 45.100 -0.000 0.000 0.641 262 G HN 1.610 nan 8.290 nan 0.000 0.530 263 L N 2.168 123.399 121.223 0.014 0.000 2.042 263 L HA 0.004 4.345 4.340 0.000 0.000 0.210 263 L C 2.882 179.771 176.870 0.031 0.000 1.076 263 L CA 3.385 58.243 54.840 0.029 0.000 0.749 263 L CB -0.602 41.487 42.059 0.050 0.000 0.893 263 L HN 0.812 nan 8.230 nan 0.000 0.432 264 S N -1.535 114.181 115.700 0.027 0.000 2.507 264 S HA -0.090 4.381 4.470 0.000 0.000 0.235 264 S C 1.746 176.364 174.600 0.030 0.000 0.988 264 S CA 1.001 59.221 58.200 0.032 0.000 0.944 264 S CB -0.752 62.462 63.200 0.024 0.000 0.762 264 S HN 0.533 nan 8.310 nan 0.000 0.526 265 L N 1.266 122.501 121.223 0.019 0.000 2.592 265 L HA 0.286 4.626 4.340 0.000 0.000 0.227 265 L C -0.092 176.785 176.870 0.011 0.000 1.127 265 L CA -0.159 54.692 54.840 0.019 0.000 0.884 265 L CB 0.125 42.190 42.059 0.011 0.000 1.065 265 L HN 0.174 nan 8.230 nan 0.000 0.457 266 V N 0.709 120.617 119.914 -0.010 0.000 2.385 266 V HA 0.076 4.196 4.120 0.000 0.000 0.269 266 V C 0.177 176.246 176.094 -0.042 0.000 1.043 266 V CA -0.829 61.425 62.300 -0.078 0.000 0.906 266 V CB 0.379 32.150 31.823 -0.086 0.000 0.995 266 V HN 0.370 nan 8.190 nan 0.000 0.467 267 H N 3.697 122.774 119.070 0.012 0.000 2.660 267 H HA 0.657 5.213 4.556 0.000 0.000 0.374 267 H C 0.515 175.846 175.328 0.005 0.000 1.291 267 H CA 0.070 56.124 56.048 0.011 0.000 1.437 267 H CB 0.320 30.087 29.762 0.008 0.000 1.509 267 H HN 0.742 nan 8.280 nan 0.000 0.614 268 A N 0.000 122.964 122.820 0.240 0.000 2.254 268 A HA 0.000 4.320 4.320 0.000 0.000 0.244 268 A CA 0.000 52.129 52.037 0.153 0.000 0.836 268 A CB 0.000 19.061 19.000 0.102 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486