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_C DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVQXXXXXXX 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 0.000 176.537 176.600 -0.104 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 2.770 125.512 122.820 -0.129 0.000 2.371 3 A HA 0.610 4.930 4.320 -0.000 0.000 0.257 3 A C -2.175 175.269 177.584 -0.234 0.000 1.089 3 A CA -1.013 50.901 52.037 -0.206 0.000 0.794 3 A CB 0.113 18.978 19.000 -0.226 0.000 1.029 3 A HN 0.492 nan 8.150 nan 0.000 0.488 4 P HA 0.452 nan 4.420 nan 0.000 0.274 4 P C -0.627 176.553 177.300 -0.200 0.000 1.256 4 P CA -0.064 62.861 63.100 -0.293 0.000 0.795 4 P CB 1.118 32.522 31.700 -0.493 0.000 1.038 5 A N -0.061 122.758 122.820 -0.001 0.000 2.414 5 A HA 0.756 5.076 4.320 -0.000 0.000 0.306 5 A C -1.077 176.629 177.584 0.205 0.000 1.054 5 A CA -0.608 51.454 52.037 0.041 0.000 0.724 5 A CB 1.535 20.532 19.000 -0.006 0.000 1.267 5 A HN 0.619 nan 8.150 nan 0.000 0.418 6 A N 0.853 123.770 122.820 0.163 0.000 2.435 6 A HA 0.740 5.059 4.320 -0.000 0.000 0.304 6 A C -1.110 176.539 177.584 0.108 0.000 1.064 6 A CA -0.496 51.596 52.037 0.091 0.000 0.727 6 A CB 1.497 20.438 19.000 -0.099 0.000 1.284 6 A HN 1.255 nan 8.150 nan 0.000 0.415 7 V N 1.804 121.773 119.914 0.092 0.000 2.398 7 V HA 0.481 4.601 4.120 -0.000 0.000 0.286 7 V C -0.507 175.612 176.094 0.042 0.000 1.026 7 V CA -0.384 61.974 62.300 0.098 0.000 0.868 7 V CB 1.440 33.327 31.823 0.106 0.000 0.982 7 V HN 0.634 nan 8.190 nan 0.000 0.443 8 V N 4.259 124.214 119.914 0.068 0.000 2.378 8 V HA 0.400 4.520 4.120 -0.000 0.000 0.288 8 V C 0.440 176.603 176.094 0.115 0.000 1.016 8 V CA -0.596 61.735 62.300 0.051 0.000 0.840 8 V CB 1.928 33.773 31.823 0.037 0.000 0.994 8 V HN 1.002 nan 8.190 nan 0.000 0.431 9 T N 0.935 115.537 114.554 0.080 0.000 2.913 9 T HA 0.509 4.859 4.350 -0.000 0.000 0.297 9 T C 1.030 175.886 174.700 0.259 0.000 1.029 9 T CA 0.399 62.601 62.100 0.170 0.000 1.104 9 T CB 1.282 70.104 68.868 -0.076 0.000 0.964 9 T HN 1.978 nan 8.240 nan 0.000 0.532 10 G N 1.220 110.315 108.800 0.492 0.000 2.338 10 G HA2 0.007 3.967 3.960 -0.000 0.000 0.296 10 G HA3 0.007 3.967 3.960 -0.000 0.000 0.296 10 G C 0.580 175.569 174.900 0.148 0.000 1.040 10 G CA -0.022 45.231 45.100 0.256 0.000 1.004 10 G HN 1.579 nan 8.290 nan 0.000 0.509 11 A N -0.933 121.972 122.820 0.141 0.000 2.387 11 A HA 0.749 5.069 4.320 -0.000 0.000 0.234 11 A C 2.234 179.850 177.584 0.053 0.000 1.253 11 A CA 1.183 53.273 52.037 0.088 0.000 0.894 11 A CB -0.004 19.054 19.000 0.096 0.000 0.963 11 A HN 1.725 nan 8.150 nan 0.000 0.508 12 A N 0.107 122.957 122.820 0.050 0.000 2.014 12 A HA 0.146 4.466 4.320 -0.000 0.000 0.218 12 A C 1.063 178.642 177.584 -0.008 0.000 1.163 12 A CA 1.046 53.083 52.037 -0.000 0.000 0.652 12 A CB 0.052 19.038 19.000 -0.024 0.000 0.808 12 A HN 0.449 nan 8.150 nan 0.000 0.449 13 K N -2.692 117.713 120.400 0.009 0.000 2.495 13 K HA 0.593 4.913 4.320 -0.000 0.000 0.268 13 K C -0.147 176.455 176.600 0.003 0.000 1.008 13 K CA -1.057 55.230 56.287 0.000 0.000 0.882 13 K CB 1.906 34.407 32.500 0.002 0.000 1.443 13 K HN 0.240 nan 8.250 nan 0.000 0.447 14 R N -0.453 120.043 120.500 -0.006 0.000 3.878 14 R HA -0.290 4.050 4.340 -0.000 0.000 0.446 14 R C 1.434 177.726 176.300 -0.013 0.000 0.241 14 R CA 1.329 57.421 56.100 -0.013 0.000 1.411 14 R CB -1.516 28.776 30.300 -0.014 0.000 1.019 14 R HN 0.645 nan 8.270 nan 0.000 0.555 15 I N 0.568 121.127 120.570 -0.019 0.000 2.226 15 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 15 I C 2.492 178.604 176.117 -0.008 0.000 1.100 15 I CA 1.892 63.180 61.300 -0.020 0.000 1.374 15 I CB -0.629 37.351 38.000 -0.033 0.000 1.057 15 I HN 0.770 nan 8.210 nan 0.000 0.413 16 G N 0.670 109.473 108.800 0.005 0.000 2.418 16 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.217 16 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.217 16 G C 1.754 176.663 174.900 0.015 0.000 1.158 16 G CA 0.834 45.945 45.100 0.018 0.000 0.771 16 G HN 0.311 nan 8.290 nan 0.000 0.545 17 R N 0.619 121.126 120.500 0.011 0.000 2.081 17 R HA 0.040 4.380 4.340 -0.000 0.000 0.235 17 R C 2.798 179.097 176.300 -0.001 0.000 1.131 17 R CA 1.586 57.688 56.100 0.003 0.000 0.960 17 R CB -0.447 29.850 30.300 -0.005 0.000 0.856 17 R HN 0.260 nan 8.270 nan 0.000 0.436 18 A N 1.063 123.881 122.820 -0.004 0.000 1.902 18 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 18 A C 2.159 179.741 177.584 -0.004 0.000 1.181 18 A CA 1.535 53.570 52.037 -0.004 0.000 0.623 18 A CB -0.494 18.501 19.000 -0.008 0.000 0.818 18 A HN 0.396 nan 8.150 nan 0.000 0.443 19 I N -0.336 120.228 120.570 -0.009 0.000 2.179 19 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 19 I C 2.981 179.086 176.117 -0.020 0.000 1.088 19 I CA 1.039 62.326 61.300 -0.021 0.000 1.357 19 I CB -0.366 37.615 38.000 -0.030 0.000 1.051 19 I HN 0.350 nan 8.210 nan 0.000 0.409 20 A N 0.447 123.264 122.820 -0.004 0.000 1.902 20 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 20 A C 2.449 180.056 177.584 0.038 0.000 1.181 20 A CA 1.809 53.854 52.037 0.013 0.000 0.623 20 A CB -0.998 18.015 19.000 0.022 0.000 0.818 20 A HN 0.236 nan 8.150 nan 0.000 0.443 21 V N 0.037 119.966 119.914 0.025 0.000 2.295 21 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 21 V C 2.552 178.693 176.094 0.078 0.000 1.049 21 V CA 2.454 64.780 62.300 0.044 0.000 1.024 21 V CB -0.610 31.223 31.823 0.017 0.000 0.648 21 V HN 0.644 nan 8.190 nan 0.000 0.447 22 K N -0.439 119.987 120.400 0.043 0.000 2.057 22 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 22 K C 2.153 178.782 176.600 0.049 0.000 1.050 22 K CA 1.244 57.556 56.287 0.041 0.000 0.935 22 K CB -0.165 32.346 32.500 0.018 0.000 0.715 22 K HN 0.359 nan 8.250 nan 0.000 0.439 23 L N 0.110 121.341 121.223 0.013 0.000 2.017 23 L HA -0.242 4.097 4.340 -0.000 0.000 0.208 23 L C 2.766 179.728 176.870 0.154 0.000 1.073 23 L CA 1.420 56.250 54.840 -0.016 0.000 0.745 23 L CB -0.656 41.278 42.059 -0.208 0.000 0.894 23 L HN 0.432 nan 8.230 nan 0.000 0.432 24 H N 0.416 119.516 119.070 0.049 0.000 2.353 24 H HA -0.180 4.376 4.556 -0.000 0.000 0.300 24 H C 2.113 177.471 175.328 0.049 0.000 1.090 24 H CA 1.836 57.915 56.048 0.052 0.000 1.327 24 H CB 0.212 29.987 29.762 0.021 0.000 1.383 24 H HN 0.458 nan 8.280 nan 0.000 0.508 25 Q N -0.515 119.354 119.800 0.114 0.000 2.224 25 Q HA -0.070 4.270 4.340 -0.000 0.000 0.203 25 Q C 1.880 177.889 176.000 0.016 0.000 0.970 25 Q CA 1.609 57.444 55.803 0.053 0.000 0.865 25 Q CB 0.194 28.975 28.738 0.071 0.000 0.922 25 Q HN 0.373 nan 8.270 nan 0.000 0.445 26 T N -1.183 113.406 114.554 0.057 0.000 3.088 26 T HA 0.098 4.448 4.350 -0.000 0.000 0.259 26 T C 1.098 175.809 174.700 0.018 0.000 1.122 26 T CA 0.893 63.040 62.100 0.077 0.000 1.095 26 T CB 0.313 69.290 68.868 0.181 0.000 0.930 26 T HN 0.587 nan 8.240 nan 0.000 0.508 27 G N 0.079 108.847 108.800 -0.054 0.000 2.205 27 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.180 27 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.180 27 G C -0.111 174.640 174.900 -0.248 0.000 1.004 27 G CA -0.795 44.194 45.100 -0.186 0.000 0.670 27 G HN 0.499 nan 8.290 nan 0.000 0.496 28 Y N 1.270 121.456 120.300 -0.190 0.000 2.336 28 Y HA 0.576 5.126 4.550 -0.000 0.000 0.331 28 Y C 1.474 177.227 175.900 -0.245 0.000 1.211 28 Y CA -0.308 57.683 58.100 -0.182 0.000 1.346 28 Y CB 0.608 39.006 38.460 -0.104 0.000 1.271 28 Y HN 0.057 nan 8.280 nan 0.000 0.538 29 R N 1.835 122.206 120.500 -0.215 0.000 2.441 29 R HA 0.517 4.857 4.340 -0.000 0.000 0.284 29 R C -1.077 175.017 176.300 -0.343 0.000 1.070 29 R CA -0.725 55.060 56.100 -0.526 0.000 1.047 29 R CB 0.880 30.378 30.300 -1.337 0.000 1.016 29 R HN 0.517 nan 8.270 nan 0.000 0.477 30 V N -0.684 119.164 119.914 -0.109 0.000 2.789 30 V HA 0.495 4.615 4.120 -0.000 0.000 0.311 30 V C -0.352 175.953 176.094 0.351 0.000 1.073 30 V CA -1.038 61.345 62.300 0.137 0.000 0.921 30 V CB 2.083 33.983 31.823 0.129 0.000 1.009 30 V HN 0.393 nan 8.190 nan 0.000 0.426 31 V N 5.556 125.669 119.914 0.332 0.000 2.385 31 V HA 0.415 4.535 4.120 -0.000 0.000 0.269 31 V C 0.236 176.449 176.094 0.198 0.000 1.043 31 V CA -0.149 62.315 62.300 0.273 0.000 0.906 31 V CB 1.030 32.993 31.823 0.232 0.000 0.995 31 V HN 0.787 nan 8.190 nan 0.000 0.467 32 I N 5.917 126.597 120.570 0.184 0.000 2.256 32 I HA 0.206 4.376 4.170 -0.000 0.000 0.294 32 I C 0.667 176.916 176.117 0.221 0.000 1.127 32 I CA -0.138 61.260 61.300 0.164 0.000 1.247 32 I CB -0.060 38.006 38.000 0.111 0.000 1.460 32 I HN 0.672 nan 8.210 nan 0.000 0.511 33 H N 7.974 127.134 119.070 0.149 0.000 2.629 33 H HA 0.250 4.806 4.556 -0.000 0.000 0.357 33 H C -1.385 174.077 175.328 0.222 0.000 1.121 33 H CA 0.102 56.229 56.048 0.133 0.000 1.406 33 H CB 1.030 30.827 29.762 0.058 0.000 1.456 33 H HN 0.562 nan 8.280 nan 0.000 0.579 34 Y N 1.749 121.475 120.300 -0.956 0.000 2.670 34 Y HA 0.266 4.816 4.550 -0.000 0.000 0.334 34 Y C 0.068 175.673 175.900 -0.491 0.000 1.185 34 Y CA -0.909 56.837 58.100 -0.591 0.000 1.053 34 Y CB 1.136 39.469 38.460 -0.213 0.000 1.298 34 Y HN 0.701 nan 8.280 nan 0.000 0.459 35 H N 0.058 118.996 119.070 -0.220 0.000 2.302 35 H HA 0.280 4.836 4.556 -0.000 0.000 0.252 35 H C 0.050 175.413 175.328 0.058 0.000 1.017 35 H CA 0.341 56.312 56.048 -0.128 0.000 1.404 35 H CB 0.633 30.407 29.762 0.021 0.000 1.394 35 H HN 0.719 nan 8.280 nan 0.000 0.560 36 N N 0.484 119.126 118.700 -0.097 0.000 2.356 36 N HA 0.034 4.774 4.740 -0.000 0.000 0.178 36 N C -0.011 175.538 175.510 0.066 0.000 1.075 36 N CA 0.223 53.210 53.050 -0.104 0.000 0.889 36 N CB 0.771 39.134 38.487 -0.208 0.000 0.999 36 N HN 0.040 nan 8.380 nan 0.000 0.464 37 S N 1.174 116.953 115.700 0.132 0.000 3.965 37 S HA 0.339 4.809 4.470 -0.000 0.000 0.195 37 S C 1.326 175.777 174.600 -0.248 0.000 1.449 37 S CA -0.403 57.787 58.200 -0.016 0.000 0.965 37 S CB 0.390 63.586 63.200 -0.008 0.000 1.459 37 S HN 0.310 nan 8.310 nan 0.000 0.476 38 A N 1.827 124.486 122.820 -0.269 0.000 1.898 38 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 38 A C 2.054 179.386 177.584 -0.419 0.000 1.181 38 A CA 1.446 53.127 52.037 -0.593 0.000 0.620 38 A CB -0.396 18.507 19.000 -0.161 0.000 0.819 38 A HN 0.665 nan 8.150 nan 0.000 0.442 39 E N 0.025 120.094 120.200 -0.219 0.000 2.051 39 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 39 E C 2.074 178.578 176.600 -0.160 0.000 0.991 39 E CA 1.270 57.578 56.400 -0.152 0.000 0.799 39 E CB -0.307 29.338 29.700 -0.091 0.000 0.748 39 E HN 0.498 nan 8.360 nan 0.000 0.449 40 A N 1.140 123.864 122.820 -0.160 0.000 1.898 40 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 40 A C 2.417 179.905 177.584 -0.161 0.000 1.181 40 A CA 1.771 53.732 52.037 -0.126 0.000 0.620 40 A CB -0.819 18.127 19.000 -0.090 0.000 0.819 40 A HN 0.443 nan 8.150 nan 0.000 0.442 41 A N -0.530 122.124 122.820 -0.277 0.000 1.877 41 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 41 A C 2.222 179.681 177.584 -0.209 0.000 1.186 41 A CA 1.804 53.668 52.037 -0.287 0.000 0.620 41 A CB -1.000 17.644 19.000 -0.593 0.000 0.822 41 A HN 0.395 nan 8.150 nan 0.000 0.443 42 V N -0.340 119.428 119.914 -0.243 0.000 2.407 42 V HA -0.215 3.904 4.120 -0.000 0.000 0.248 42 V C 2.813 178.851 176.094 -0.094 0.000 1.055 42 V CA 2.294 64.511 62.300 -0.139 0.000 1.049 42 V CB -0.733 31.011 31.823 -0.132 0.000 0.662 42 V HN 0.667 nan 8.190 nan 0.000 0.455 43 S N -0.253 115.388 115.700 -0.098 0.000 2.368 43 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 43 S C 1.949 176.511 174.600 -0.064 0.000 1.030 43 S CA 1.932 60.090 58.200 -0.070 0.000 0.999 43 S CB -0.334 62.826 63.200 -0.066 0.000 0.844 43 S HN 0.428 nan 8.310 nan 0.000 0.459 44 L N 1.927 123.107 121.223 -0.071 0.000 2.017 44 L HA 0.089 4.429 4.340 -0.000 0.000 0.208 44 L C 2.498 179.325 176.870 -0.073 0.000 1.073 44 L CA 2.224 57.023 54.840 -0.067 0.000 0.745 44 L CB -1.358 40.666 42.059 -0.059 0.000 0.894 44 L HN 0.320 nan 8.230 nan 0.000 0.432 45 A N -0.801 121.984 122.820 -0.058 0.000 1.883 45 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 45 A C 2.028 179.587 177.584 -0.042 0.000 1.186 45 A CA 1.937 53.951 52.037 -0.039 0.000 0.624 45 A CB -0.961 18.037 19.000 -0.003 0.000 0.822 45 A HN 0.534 nan 8.150 nan 0.000 0.444 46 D N -0.304 120.072 120.400 -0.039 0.000 2.123 46 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 46 D C 1.986 178.265 176.300 -0.036 0.000 0.992 46 D CA 1.527 55.510 54.000 -0.028 0.000 0.833 46 D CB -0.343 40.440 40.800 -0.029 0.000 0.954 46 D HN 0.660 nan 8.370 nan 0.000 0.455 47 E N -0.060 120.109 120.200 -0.053 0.000 2.072 47 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 47 E C 2.382 178.930 176.600 -0.086 0.000 0.985 47 E CA 0.458 56.825 56.400 -0.056 0.000 0.801 47 E CB -0.052 29.614 29.700 -0.057 0.000 0.750 47 E HN 0.287 nan 8.360 nan 0.000 0.452 48 L N 1.144 122.268 121.223 -0.165 0.000 2.093 48 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 48 L C 2.051 178.836 176.870 -0.141 0.000 1.085 48 L CA 0.655 55.280 54.840 -0.359 0.000 0.755 48 L CB -0.411 41.250 42.059 -0.664 0.000 0.904 48 L HN 0.116 nan 8.230 nan 0.000 0.435 49 N N 0.943 119.616 118.700 -0.045 0.000 2.396 49 N HA -0.152 4.588 4.740 -0.000 0.000 0.180 49 N C 1.749 177.284 175.510 0.041 0.000 1.028 49 N CA 1.100 54.174 53.050 0.040 0.000 0.893 49 N CB -0.021 38.490 38.487 0.041 0.000 0.967 49 N HN 0.482 nan 8.380 nan 0.000 0.440 50 K N 1.010 121.420 120.400 0.017 0.000 2.217 50 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 50 K C 1.789 178.412 176.600 0.039 0.000 1.051 50 K CA 1.026 57.327 56.287 0.022 0.000 0.952 50 K CB 0.034 32.538 32.500 0.008 0.000 0.736 50 K HN -0.029 nan 8.250 nan 0.000 0.453 51 E N 1.096 121.331 120.200 0.058 0.000 2.046 51 E HA -0.026 4.323 4.350 -0.000 0.000 0.190 51 E C -0.095 176.569 176.600 0.105 0.000 0.982 51 E CA 0.870 57.326 56.400 0.094 0.000 0.800 51 E CB 0.356 30.145 29.700 0.148 0.000 0.756 51 E HN 0.238 nan 8.360 nan 0.000 0.449 52 R N 0.592 121.180 120.500 0.146 0.000 2.502 52 R HA 0.281 4.621 4.340 -0.000 0.000 0.298 52 R C -1.021 175.345 176.300 0.110 0.000 1.018 52 R CA -0.229 55.936 56.100 0.108 0.000 0.899 52 R CB 1.911 32.258 30.300 0.077 0.000 1.181 52 R HN 0.163 nan 8.270 nan 0.000 0.444 53 S N 1.820 117.564 115.700 0.074 0.000 2.558 53 S HA 0.009 4.479 4.470 -0.000 0.000 0.288 53 S C 0.322 174.981 174.600 0.099 0.000 1.318 53 S CA -0.339 57.906 58.200 0.075 0.000 1.056 53 S CB 0.252 63.485 63.200 0.054 0.000 0.853 53 S HN 0.815 nan 8.310 nan 0.000 0.505 54 N N -0.229 118.542 118.700 0.119 0.000 2.740 54 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 54 N C 0.432 176.098 175.510 0.261 0.000 1.062 54 N CA 1.051 54.203 53.050 0.171 0.000 0.704 54 N CB -1.778 36.792 38.487 0.138 0.000 0.968 54 N HN 0.972 nan 8.380 nan 0.000 0.547 55 T N -4.554 110.140 114.554 0.233 0.000 3.040 55 T HA 0.649 4.999 4.350 -0.000 0.000 0.266 55 T C 0.234 175.070 174.700 0.226 0.000 1.005 55 T CA 0.222 62.423 62.100 0.169 0.000 0.906 55 T CB 0.767 69.739 68.868 0.173 0.000 1.082 55 T HN 0.455 nan 8.240 nan 0.000 0.531 56 A N 1.150 124.163 122.820 0.321 0.000 2.486 56 A HA 0.811 5.131 4.320 -0.000 0.000 0.300 56 A C -0.719 177.038 177.584 0.288 0.000 1.048 56 A CA -0.716 51.503 52.037 0.302 0.000 0.696 56 A CB 1.867 20.919 19.000 0.087 0.000 1.278 56 A HN 1.012 nan 8.150 nan 0.000 0.405 57 V N 0.018 120.094 119.914 0.269 0.000 3.078 57 V HA 0.924 5.044 4.120 -0.000 0.000 0.311 57 V C 0.002 176.175 176.094 0.132 0.000 1.138 57 V CA -0.496 61.880 62.300 0.127 0.000 1.007 57 V CB 1.085 32.910 31.823 0.003 0.000 1.045 57 V HN 1.798 nan 8.190 nan 0.000 0.432 58 V N -0.141 119.843 119.914 0.116 0.000 2.837 58 V HA 0.867 4.987 4.120 -0.000 0.000 0.310 58 V C -0.028 176.180 176.094 0.189 0.000 1.059 58 V CA -0.349 62.062 62.300 0.186 0.000 1.004 58 V CB 1.267 33.214 31.823 0.208 0.000 1.045 58 V HN 1.587 nan 8.190 nan 0.000 0.465 59 C N 4.346 123.771 119.300 0.207 0.000 2.599 59 C HA 0.460 4.920 4.460 -0.000 0.000 0.354 59 C C -0.561 174.350 174.990 -0.131 0.000 1.092 59 C CA -0.326 58.746 59.018 0.090 0.000 1.280 59 C CB 0.963 28.775 27.740 0.119 0.000 1.829 59 C HN 1.112 nan 8.230 nan 0.000 0.454 60 Q N 3.331 122.946 119.800 -0.309 0.000 2.261 60 Q HA 0.729 5.069 4.340 -0.000 0.000 0.252 60 Q C -0.571 175.303 176.000 -0.211 0.000 0.915 60 Q CA 0.229 55.620 55.803 -0.687 0.000 0.915 60 Q CB 1.779 30.145 28.738 -0.620 0.000 1.204 60 Q HN 1.059 nan 8.270 nan 0.000 0.421 61 A N 3.601 126.360 122.820 -0.101 0.000 2.577 61 A HA 0.306 4.626 4.320 -0.000 0.000 0.297 61 A C -1.510 176.141 177.584 0.112 0.000 1.060 61 A CA -0.785 51.299 52.037 0.078 0.000 0.697 61 A CB 1.332 20.400 19.000 0.113 0.000 1.281 61 A HN 0.683 nan 8.150 nan 0.000 0.402 62 D N 1.420 121.804 120.400 -0.027 0.000 2.312 62 D HA 0.420 5.060 4.640 -0.000 0.000 0.252 62 D C 0.345 176.541 176.300 -0.172 0.000 1.150 62 D CA 0.024 53.839 54.000 -0.309 0.000 0.870 62 D CB 0.838 41.516 40.800 -0.205 0.000 1.153 62 D HN 0.386 nan 8.370 nan 0.000 0.457 63 L N 2.797 123.903 121.223 -0.195 0.000 2.769 63 L HA 0.144 4.484 4.340 -0.000 0.000 0.240 63 L C 0.716 177.542 176.870 -0.072 0.000 1.163 63 L CA -0.183 54.594 54.840 -0.105 0.000 0.962 63 L CB 0.141 42.142 42.059 -0.096 0.000 1.258 63 L HN 0.275 nan 8.230 nan 0.000 0.513 64 T N 0.709 115.211 114.554 -0.086 0.000 2.946 64 T HA -0.046 4.304 4.350 -0.000 0.000 0.311 64 T C 0.435 175.128 174.700 -0.012 0.000 1.063 64 T CA 0.078 62.161 62.100 -0.029 0.000 1.139 64 T CB 0.461 69.317 68.868 -0.018 0.000 0.994 64 T HN 0.124 nan 8.240 nan 0.000 0.547 65 N N 1.630 120.333 118.700 0.006 0.000 2.492 65 N HA 0.331 5.071 4.740 -0.000 0.000 0.260 65 N C -0.315 175.202 175.510 0.011 0.000 1.215 65 N CA 0.243 53.299 53.050 0.010 0.000 0.923 65 N CB 0.385 38.880 38.487 0.014 0.000 1.092 65 N HN 0.821 nan 8.380 nan 0.000 0.448 66 S N 1.590 117.297 115.700 0.012 0.000 2.656 66 S HA 0.287 4.757 4.470 -0.000 0.000 0.265 66 S C -0.083 174.525 174.600 0.014 0.000 1.132 66 S CA -0.895 57.312 58.200 0.012 0.000 0.819 66 S CB 0.322 63.528 63.200 0.010 0.000 1.119 66 S HN 0.434 nan 8.310 nan 0.000 0.476 67 N N 0.499 119.207 118.700 0.012 0.000 2.512 67 N HA 0.004 4.744 4.740 -0.000 0.000 0.183 67 N C 1.640 177.156 175.510 0.011 0.000 1.073 67 N CA 1.329 54.387 53.050 0.013 0.000 0.911 67 N CB -0.346 38.147 38.487 0.011 0.000 0.964 67 N HN 0.794 nan 8.380 nan 0.000 0.447 68 V N -2.253 117.666 119.914 0.008 0.000 3.650 68 V HA 0.167 4.287 4.120 -0.000 0.000 0.271 68 V C 1.913 178.008 176.094 0.002 0.000 1.281 68 V CA 0.080 62.383 62.300 0.005 0.000 1.120 68 V CB -0.515 31.311 31.823 0.004 0.000 0.856 68 V HN -0.025 nan 8.190 nan 0.000 0.443 69 L N 1.634 122.860 121.223 0.005 0.000 2.042 69 L HA 0.045 4.385 4.340 -0.000 0.000 0.210 69 L C -0.068 176.802 176.870 -0.001 0.000 1.076 69 L CA 2.509 57.349 54.840 0.000 0.000 0.749 69 L CB -1.517 40.546 42.059 0.007 0.000 0.893 69 L HN 0.283 nan 8.230 nan 0.000 0.432 70 P HA -0.156 nan 4.420 nan 0.000 0.215 70 P C 1.533 178.823 177.300 -0.016 0.000 1.153 70 P CA 2.006 65.103 63.100 -0.005 0.000 0.853 70 P CB -0.191 31.512 31.700 0.005 0.000 0.788 71 A N -0.797 122.017 122.820 -0.010 0.000 1.930 71 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 71 A C 2.338 179.915 177.584 -0.011 0.000 1.175 71 A CA 1.969 53.999 52.037 -0.012 0.000 0.627 71 A CB -1.471 17.524 19.000 -0.007 0.000 0.815 71 A HN 0.113 nan 8.150 nan 0.000 0.443 72 S N -0.897 114.796 115.700 -0.011 0.000 2.382 72 S HA -0.182 4.288 4.470 -0.000 0.000 0.228 72 S C 1.918 176.506 174.600 -0.020 0.000 1.027 72 S CA 1.413 59.605 58.200 -0.012 0.000 0.991 72 S CB -0.612 62.578 63.200 -0.016 0.000 0.823 72 S HN 0.725 nan 8.310 nan 0.000 0.469 73 C N 1.314 120.597 119.300 -0.029 0.000 2.466 73 C HA 0.002 4.462 4.460 -0.000 0.000 0.278 73 C C 2.693 177.672 174.990 -0.018 0.000 1.288 73 C CA 0.469 59.465 59.018 -0.038 0.000 1.722 73 C CB -1.111 26.601 27.740 -0.048 0.000 2.017 73 C HN 0.691 nan 8.230 nan 0.000 0.488 74 E N 1.139 121.328 120.200 -0.019 0.000 2.118 74 E HA -0.279 4.071 4.350 -0.000 0.000 0.195 74 E C 1.996 178.600 176.600 0.006 0.000 0.992 74 E CA 1.579 57.971 56.400 -0.014 0.000 0.804 74 E CB -0.108 29.575 29.700 -0.029 0.000 0.741 74 E HN 0.574 nan 8.360 nan 0.000 0.458 75 E N 0.637 120.840 120.200 0.005 0.000 2.152 75 E HA -0.116 4.233 4.350 -0.000 0.000 0.192 75 E C 1.848 178.471 176.600 0.037 0.000 0.983 75 E CA 0.932 57.342 56.400 0.016 0.000 0.818 75 E CB -0.218 29.487 29.700 0.009 0.000 0.758 75 E HN 0.418 nan 8.360 nan 0.000 0.467 76 I N 0.322 120.913 120.570 0.035 0.000 2.179 76 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 76 I C 1.863 178.037 176.117 0.094 0.000 1.088 76 I CA 0.653 61.986 61.300 0.056 0.000 1.357 76 I CB -0.252 37.757 38.000 0.016 0.000 1.051 76 I HN 0.181 nan 8.210 nan 0.000 0.409 77 I N 0.773 121.409 120.570 0.110 0.000 2.226 77 I HA -0.255 3.914 4.170 -0.000 0.000 0.245 77 I C 2.157 178.431 176.117 0.261 0.000 1.100 77 I CA 1.511 62.928 61.300 0.196 0.000 1.374 77 I CB -1.660 36.458 38.000 0.197 0.000 1.057 77 I HN 0.311 nan 8.210 nan 0.000 0.413 78 N N 0.946 119.740 118.700 0.158 0.000 2.149 78 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 78 N C 2.012 177.608 175.510 0.143 0.000 1.019 78 N CA 1.298 54.431 53.050 0.138 0.000 0.857 78 N CB -0.279 38.233 38.487 0.042 0.000 0.997 78 N HN 0.236 nan 8.380 nan 0.000 0.426 79 S N -0.297 115.460 115.700 0.096 0.000 2.402 79 S HA -0.107 4.363 4.470 -0.000 0.000 0.229 79 S C 2.213 176.817 174.600 0.007 0.000 1.021 79 S CA 0.587 58.811 58.200 0.040 0.000 0.974 79 S CB -0.410 62.813 63.200 0.039 0.000 0.800 79 S HN 0.516 nan 8.310 nan 0.000 0.484 80 C N 0.859 120.203 119.300 0.074 0.000 2.453 80 C HA -0.015 4.445 4.460 -0.000 0.000 0.277 80 C C 2.229 177.200 174.990 -0.032 0.000 1.262 80 C CA 0.474 59.518 59.018 0.043 0.000 1.718 80 C CB -1.599 26.190 27.740 0.082 0.000 2.031 80 C HN 0.583 nan 8.230 nan 0.000 0.480 81 F N 1.033 120.997 119.950 0.024 0.000 2.171 81 F HA -0.065 4.462 4.527 -0.000 0.000 0.300 81 F C 2.613 178.392 175.800 -0.034 0.000 1.090 81 F CA 1.966 59.971 58.000 0.009 0.000 1.293 81 F CB -0.576 38.419 39.000 -0.008 0.000 1.013 81 F HN 0.238 nan 8.300 nan 0.000 0.486 82 R N 0.605 121.164 120.500 0.099 0.000 2.073 82 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 82 R C 2.271 178.507 176.300 -0.106 0.000 1.134 82 R CA 1.523 57.624 56.100 0.001 0.000 0.952 82 R CB -0.497 29.793 30.300 -0.016 0.000 0.850 82 R HN 0.252 nan 8.270 nan 0.000 0.433 83 A N -0.359 122.283 122.820 -0.296 0.000 1.898 83 A HA -0.014 4.306 4.320 -0.000 0.000 0.214 83 A C 1.275 178.564 177.584 -0.492 0.000 1.183 83 A CA 0.914 52.583 52.037 -0.613 0.000 0.622 83 A CB -0.056 18.147 19.000 -1.328 0.000 0.824 83 A HN 0.418 nan 8.150 nan 0.000 0.444 84 F N -2.230 117.722 119.950 0.004 0.000 2.767 84 F HA 0.406 4.933 4.527 -0.000 0.000 0.323 84 F C 1.733 177.509 175.800 -0.041 0.000 1.091 84 F CA -0.190 57.796 58.000 -0.024 0.000 1.192 84 F CB -0.006 38.968 39.000 -0.044 0.000 1.056 84 F HN 0.336 nan 8.300 nan 0.000 0.571 85 G N 1.556 110.420 108.800 0.107 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 0.345 175.277 174.900 0.054 0.000 0.975 85 G CA 0.364 45.536 45.100 0.119 0.000 0.642 85 G HN 0.580 nan 8.290 nan 0.000 0.536 86 R N -2.400 117.938 120.500 -0.270 0.000 2.741 86 R HA 0.665 5.005 4.340 -0.000 0.000 0.276 86 R C -1.491 174.282 176.300 -0.879 0.000 1.028 86 R CA -0.441 55.335 56.100 -0.539 0.000 0.865 86 R CB 0.896 31.099 30.300 -0.162 0.000 1.268 86 R HN 0.788 nan 8.270 nan 0.000 0.475 87 C N 1.688 120.519 119.300 -0.782 0.000 2.892 87 C HA 0.377 4.837 4.460 -0.000 0.000 0.360 87 C C -0.103 174.856 174.990 -0.052 0.000 1.054 87 C CA -0.409 58.385 59.018 -0.373 0.000 1.326 87 C CB 0.572 28.069 27.740 -0.405 0.000 1.806 87 C HN 0.949 nan 8.230 nan 0.000 0.490 88 D N 2.042 122.521 120.400 0.132 0.000 2.277 88 D HA 0.126 4.766 4.640 -0.000 0.000 0.209 88 D C 0.262 176.817 176.300 0.425 0.000 0.970 88 D CA 0.986 55.131 54.000 0.242 0.000 0.874 88 D CB 0.960 41.881 40.800 0.202 0.000 0.982 88 D HN 0.391 nan 8.370 nan 0.000 0.504 89 V N 1.696 121.812 119.914 0.337 0.000 2.760 89 V HA 0.319 4.439 4.120 -0.000 0.000 0.309 89 V C -1.055 175.026 176.094 -0.022 0.000 1.077 89 V CA -0.894 61.455 62.300 0.082 0.000 0.910 89 V CB 2.871 34.658 31.823 -0.059 0.000 1.008 89 V HN -0.040 nan 8.190 nan 0.000 0.424 90 L N 6.024 127.059 121.223 -0.313 0.000 2.356 90 L HA 0.801 5.141 4.340 -0.000 0.000 0.277 90 L C -0.923 175.810 176.870 -0.227 0.000 0.996 90 L CA -0.122 54.549 54.840 -0.283 0.000 0.822 90 L CB 1.943 43.695 42.059 -0.512 0.000 1.256 90 L HN 0.423 nan 8.230 nan 0.000 0.413 91 V N 5.071 124.903 119.914 -0.138 0.000 2.350 91 V HA 0.457 4.577 4.120 -0.000 0.000 0.285 91 V C -0.285 175.762 176.094 -0.079 0.000 1.014 91 V CA -0.696 61.538 62.300 -0.110 0.000 0.831 91 V CB 1.282 33.052 31.823 -0.088 0.000 1.000 91 V HN 0.722 nan 8.190 nan 0.000 0.433 92 N N 3.959 122.608 118.700 -0.084 0.000 2.602 92 N HA 0.129 4.869 4.740 -0.000 0.000 0.238 92 N C 0.681 176.168 175.510 -0.037 0.000 1.084 92 N CA 0.092 53.104 53.050 -0.064 0.000 0.952 92 N CB 0.974 39.420 38.487 -0.068 0.000 1.244 92 N HN 0.783 nan 8.380 nan 0.000 0.512 93 N N 1.354 120.045 118.700 -0.014 0.000 2.510 93 N HA 0.066 4.806 4.740 -0.000 0.000 0.186 93 N C 0.271 175.801 175.510 0.034 0.000 1.051 93 N CA -0.149 52.905 53.050 0.006 0.000 0.877 93 N CB 0.276 38.771 38.487 0.013 0.000 1.183 93 N HN 0.386 nan 8.380 nan 0.000 0.443 94 A N 0.217 123.071 122.820 0.057 0.000 2.561 94 A HA 0.392 4.712 4.320 -0.000 0.000 0.234 94 A C 0.039 177.672 177.584 0.082 0.000 1.055 94 A CA 0.490 52.585 52.037 0.097 0.000 0.756 94 A CB -0.113 18.964 19.000 0.128 0.000 0.986 94 A HN 0.300 nan 8.150 nan 0.000 0.505 95 S N 0.604 116.371 115.700 0.112 0.000 2.563 95 S HA 0.572 5.041 4.470 -0.000 0.000 0.279 95 S C -0.537 174.170 174.600 0.180 0.000 1.155 95 S CA 0.040 58.322 58.200 0.137 0.000 0.928 95 S CB 0.791 64.077 63.200 0.144 0.000 1.107 95 S HN 2.040 nan 8.310 nan 0.000 0.462 96 A N 3.311 126.244 122.820 0.188 0.000 2.316 96 A HA 0.840 5.160 4.320 -0.000 0.000 0.284 96 A C -0.822 176.908 177.584 0.243 0.000 1.115 96 A CA -0.340 51.822 52.037 0.209 0.000 0.812 96 A CB 0.242 19.337 19.000 0.158 0.000 1.064 96 A HN 1.358 nan 8.150 nan 0.000 0.489 97 F N 3.230 123.184 119.950 0.006 0.000 2.787 97 F HA 0.568 5.095 4.527 -0.000 0.000 0.340 97 F C -1.545 174.299 175.800 0.074 0.000 1.232 97 F CA -0.588 57.344 58.000 -0.113 0.000 1.051 97 F CB 1.091 39.952 39.000 -0.231 0.000 1.330 97 F HN 0.755 nan 8.300 nan 0.000 0.522 98 Y N 4.095 124.214 120.300 -0.302 0.000 2.662 98 Y HA 0.729 5.279 4.550 -0.000 0.000 0.334 98 Y C -3.306 172.145 175.900 -0.749 0.000 1.185 98 Y CA -2.884 54.977 58.100 -0.399 0.000 1.074 98 Y CB 0.535 38.884 38.460 -0.184 0.000 1.330 98 Y HN 0.261 nan 8.280 nan 0.000 0.458 99 P HA 0.291 nan 4.420 nan 0.000 0.276 99 P C -0.433 176.648 177.300 -0.364 0.000 1.244 99 P CA -0.211 62.210 63.100 -1.131 0.000 0.801 99 P CB 1.394 32.526 31.700 -0.948 0.000 1.006 100 T N -2.128 112.247 114.554 -0.298 0.000 3.296 100 T HA 0.388 4.738 4.350 -0.000 0.000 0.333 100 T C -2.783 171.864 174.700 -0.087 0.000 1.280 100 T CA -2.126 59.912 62.100 -0.103 0.000 1.558 100 T CB -0.149 68.695 68.868 -0.040 0.000 0.929 100 T HN 0.109 nan 8.240 nan 0.000 0.596 101 P HA 0.222 nan 4.420 nan 0.000 0.266 101 P C 0.994 178.280 177.300 -0.024 0.000 1.195 101 P CA -0.469 62.601 63.100 -0.049 0.000 0.768 101 P CB 0.843 32.516 31.700 -0.045 0.000 0.838 102 L N 1.495 122.712 121.223 -0.010 0.000 2.217 102 L HA -0.002 4.338 4.340 -0.000 0.000 0.211 102 L C 0.759 177.626 176.870 -0.004 0.000 1.107 102 L CA 0.939 55.777 54.840 -0.003 0.000 0.783 102 L CB -0.066 41.995 42.059 0.004 0.000 0.919 102 L HN 0.158 nan 8.230 nan 0.000 0.442 103 V N -0.557 119.355 119.914 -0.004 0.000 2.604 103 V HA 0.311 4.431 4.120 -0.000 0.000 0.305 103 V C -0.414 175.676 176.094 -0.007 0.000 1.043 103 V CA -0.712 61.586 62.300 -0.003 0.000 0.888 103 V CB 1.908 33.731 31.823 0.000 0.000 0.995 103 V HN 0.137 nan 8.190 nan 0.000 0.429 115 T N -0.073 114.479 114.554 -0.004 0.000 2.856 115 T HA 0.117 4.466 4.350 -0.000 0.000 0.306 115 T C 1.260 175.971 174.700 0.019 0.000 1.062 115 T CA -0.017 62.086 62.100 0.005 0.000 1.083 115 T CB 1.564 70.437 68.868 0.008 0.000 0.984 115 T HN 0.105 nan 8.240 nan 0.000 0.542 116 V N 1.143 121.067 119.914 0.018 0.000 2.515 116 V HA -0.097 4.023 4.120 -0.000 0.000 0.250 116 V C 2.614 178.727 176.094 0.032 0.000 1.058 116 V CA 2.477 64.793 62.300 0.027 0.000 1.064 116 V CB -0.936 30.897 31.823 0.016 0.000 0.675 116 V HN 1.084 nan 8.190 nan 0.000 0.461 117 E N -0.756 119.458 120.200 0.024 0.000 2.106 117 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 117 E C 2.051 178.673 176.600 0.037 0.000 0.984 117 E CA 1.779 58.194 56.400 0.025 0.000 0.806 117 E CB -0.261 29.450 29.700 0.018 0.000 0.750 117 E HN 0.632 nan 8.360 nan 0.000 0.458 118 T N 1.015 115.595 114.554 0.043 0.000 2.746 118 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 118 T C 1.812 176.575 174.700 0.104 0.000 1.039 118 T CA 1.557 63.693 62.100 0.061 0.000 1.142 118 T CB -0.161 68.737 68.868 0.049 0.000 0.866 118 T HN 0.301 nan 8.240 nan 0.000 0.444 119 Q N 0.238 120.112 119.800 0.123 0.000 2.084 119 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 119 Q C 2.566 178.631 176.000 0.109 0.000 0.978 119 Q CA 1.065 56.990 55.803 0.203 0.000 0.844 119 Q CB -0.395 28.465 28.738 0.204 0.000 0.898 119 Q HN 0.342 nan 8.270 nan 0.000 0.426 120 V N 1.095 121.047 119.914 0.063 0.000 2.255 120 V HA -0.311 3.808 4.120 -0.000 0.000 0.247 120 V C 2.298 178.412 176.094 0.033 0.000 1.051 120 V CA 1.979 64.299 62.300 0.033 0.000 1.018 120 V CB -1.023 30.811 31.823 0.020 0.000 0.641 120 V HN 0.424 nan 8.190 nan 0.000 0.445 121 A N -0.619 122.227 122.820 0.042 0.000 1.933 121 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 121 A C 2.177 179.787 177.584 0.044 0.000 1.175 121 A CA 1.955 54.014 52.037 0.036 0.000 0.628 121 A CB -0.414 18.608 19.000 0.036 0.000 0.814 121 A HN 0.660 nan 8.150 nan 0.000 0.444 122 E N -0.356 119.891 120.200 0.078 0.000 2.028 122 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 122 E C 2.014 178.647 176.600 0.055 0.000 0.984 122 E CA 1.043 57.500 56.400 0.096 0.000 0.800 122 E CB -0.238 29.585 29.700 0.204 0.000 0.758 122 E HN 0.593 nan 8.360 nan 0.000 0.448 123 L N 0.823 122.053 121.223 0.012 0.000 2.072 123 L HA -0.131 4.209 4.340 -0.000 0.000 0.205 123 L C 2.340 179.208 176.870 -0.003 0.000 1.079 123 L CA 0.495 55.316 54.840 -0.032 0.000 0.752 123 L CB -0.200 41.791 42.059 -0.113 0.000 0.906 123 L HN 0.184 nan 8.230 nan 0.000 0.436 124 I N -0.136 120.431 120.570 -0.005 0.000 2.406 124 I HA -0.072 4.098 4.170 -0.000 0.000 0.249 124 I C 2.628 178.742 176.117 -0.004 0.000 1.122 124 I CA 1.394 62.686 61.300 -0.013 0.000 1.431 124 I CB -1.945 36.045 38.000 -0.016 0.000 1.087 124 I HN 0.191 nan 8.210 nan 0.000 0.424 125 G N 1.402 110.207 108.800 0.007 0.000 2.433 125 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 125 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 125 G C 1.754 176.659 174.900 0.009 0.000 1.186 125 G CA 1.829 46.935 45.100 0.010 0.000 0.779 125 G HN 0.460 nan 8.290 nan 0.000 0.543 126 T N -0.924 113.639 114.554 0.015 0.000 2.777 126 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 126 T C 2.045 176.755 174.700 0.015 0.000 1.040 126 T CA 1.424 63.535 62.100 0.018 0.000 1.141 126 T CB -0.267 68.631 68.868 0.050 0.000 0.868 126 T HN 0.201 nan 8.240 nan 0.000 0.444 127 N N 1.161 119.868 118.700 0.012 0.000 2.416 127 N HA 0.284 5.024 4.740 -0.000 0.000 0.177 127 N C 1.619 177.115 175.510 -0.025 0.000 1.036 127 N CA 1.060 54.103 53.050 -0.012 0.000 0.901 127 N CB 0.256 38.714 38.487 -0.047 0.000 0.976 127 N HN 0.666 nan 8.380 nan 0.000 0.444 128 A N -0.063 122.751 122.820 -0.011 0.000 1.773 128 A HA 0.291 4.611 4.320 -0.000 0.000 0.210 128 A C 1.851 179.459 177.584 0.039 0.000 1.775 128 A CA -0.192 51.843 52.037 -0.003 0.000 1.157 128 A CB -0.141 18.840 19.000 -0.031 0.000 1.119 128 A HN 0.002 nan 8.150 nan 0.000 0.501 129 I N 0.879 121.470 120.570 0.035 0.000 2.286 129 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 129 I C 2.870 179.072 176.117 0.141 0.000 1.104 129 I CA 1.222 62.579 61.300 0.095 0.000 1.397 129 I CB -0.263 37.769 38.000 0.053 0.000 1.072 129 I HN 0.335 nan 8.210 nan 0.000 0.417 130 A N 1.307 124.162 122.820 0.058 0.000 1.877 130 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 130 A C 0.107 177.699 177.584 0.013 0.000 1.186 130 A CA 1.651 53.698 52.037 0.017 0.000 0.620 130 A CB -1.905 17.075 19.000 -0.034 0.000 0.822 130 A HN 0.245 nan 8.150 nan 0.000 0.443 131 P HA -0.197 nan 4.420 nan 0.000 0.216 131 P C 1.490 178.816 177.300 0.044 0.000 1.153 131 P CA 1.326 64.431 63.100 0.008 0.000 0.858 131 P CB -0.171 31.534 31.700 0.008 0.000 0.789 132 F N 0.126 120.051 119.950 -0.041 0.000 2.102 132 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 132 F C 1.891 177.677 175.800 -0.022 0.000 1.105 132 F CA 1.535 59.517 58.000 -0.030 0.000 1.239 132 F CB -1.001 37.984 39.000 -0.025 0.000 0.991 132 F HN -0.252 nan 8.300 nan 0.000 0.474 133 L N -0.112 121.006 121.223 -0.175 0.000 2.093 133 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 133 L C 2.495 179.252 176.870 -0.188 0.000 1.085 133 L CA 1.036 55.716 54.840 -0.267 0.000 0.755 133 L CB -0.783 41.240 42.059 -0.060 0.000 0.904 133 L HN 0.228 nan 8.230 nan 0.000 0.435 134 L N -0.835 120.324 121.223 -0.107 0.000 2.083 134 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 134 L C 2.615 179.459 176.870 -0.043 0.000 1.083 134 L CA 1.364 56.167 54.840 -0.061 0.000 0.752 134 L CB -0.797 41.225 42.059 -0.062 0.000 0.899 134 L HN 0.246 nan 8.230 nan 0.000 0.433 135 T N -0.458 114.036 114.554 -0.101 0.000 2.708 135 T HA -0.192 4.158 4.350 -0.000 0.000 0.266 135 T C 1.951 176.608 174.700 -0.072 0.000 1.037 135 T CA 1.383 63.435 62.100 -0.080 0.000 1.146 135 T CB -0.156 68.654 68.868 -0.097 0.000 0.865 135 T HN 0.212 nan 8.240 nan 0.000 0.435 136 M N 1.011 120.468 119.600 -0.238 0.000 2.065 136 M HA -0.130 4.350 4.480 -0.000 0.000 0.259 136 M C 2.692 178.918 176.300 -0.123 0.000 1.069 136 M CA 1.516 56.670 55.300 -0.243 0.000 1.110 136 M CB -0.532 31.835 32.600 -0.389 0.000 1.328 136 M HN 0.156 nan 8.290 nan 0.000 0.405 137 S N 0.176 115.824 115.700 -0.086 0.000 2.368 137 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 137 S C 1.598 176.218 174.600 0.032 0.000 1.030 137 S CA 1.180 59.359 58.200 -0.035 0.000 0.999 137 S CB -0.494 62.696 63.200 -0.018 0.000 0.844 137 S HN 0.414 nan 8.310 nan 0.000 0.459 138 F N 2.561 122.482 119.950 -0.048 0.000 2.069 138 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 138 F C 2.354 178.142 175.800 -0.019 0.000 1.113 138 F CA 1.385 59.390 58.000 0.009 0.000 1.214 138 F CB -0.664 38.331 39.000 -0.007 0.000 0.978 138 F HN 0.184 nan 8.300 nan 0.000 0.474 139 A N -0.433 122.442 122.820 0.092 0.000 1.930 139 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 139 A C 2.063 179.519 177.584 -0.213 0.000 1.175 139 A CA 1.658 53.641 52.037 -0.090 0.000 0.627 139 A CB -0.978 17.948 19.000 -0.124 0.000 0.815 139 A HN 0.552 nan 8.150 nan 0.000 0.443 140 Q N -0.365 119.331 119.800 -0.173 0.000 2.170 140 Q HA -0.084 4.256 4.340 -0.000 0.000 0.203 140 Q C 1.880 177.766 176.000 -0.190 0.000 0.976 140 Q CA 1.271 56.968 55.803 -0.178 0.000 0.858 140 Q CB -0.106 28.546 28.738 -0.143 0.000 0.907 140 Q HN 0.444 nan 8.270 nan 0.000 0.433 141 R N 0.130 120.502 120.500 -0.214 0.000 2.313 141 R HA 0.075 4.415 4.340 -0.000 0.000 0.199 141 R C 0.239 176.399 176.300 -0.234 0.000 0.958 141 R CA 0.184 56.100 56.100 -0.307 0.000 1.047 141 R CB 0.095 30.138 30.300 -0.427 0.000 0.955 141 R HN 0.375 nan 8.270 nan 0.000 0.481 153 N N 1.931 120.660 118.700 0.048 0.000 2.750 153 N HA 0.436 5.175 4.740 -0.000 0.000 0.253 153 N C -1.699 173.873 175.510 0.103 0.000 1.408 153 N CA -0.073 53.014 53.050 0.062 0.000 0.780 153 N CB -0.094 38.422 38.487 0.047 0.000 1.191 153 N HN 0.434 nan 8.380 nan 0.000 0.511 154 L N 1.445 122.744 121.223 0.126 0.000 2.305 154 L HA 0.551 4.891 4.340 -0.000 0.000 0.281 154 L C 0.477 177.451 176.870 0.173 0.000 1.085 154 L CA -0.360 54.610 54.840 0.217 0.000 0.813 154 L CB 1.044 43.255 42.059 0.253 0.000 1.157 154 L HN 0.515 nan 8.230 nan 0.000 0.436 155 S N 3.488 119.268 115.700 0.133 0.000 2.588 155 S HA 0.727 5.197 4.470 -0.000 0.000 0.269 155 S C -1.072 173.398 174.600 -0.217 0.000 1.157 155 S CA -0.899 57.287 58.200 -0.024 0.000 0.824 155 S CB 1.681 64.858 63.200 -0.038 0.000 1.126 155 S HN 0.410 nan 8.310 nan 0.000 0.464 156 I N 1.431 121.855 120.570 -0.244 0.000 2.509 156 I HA 0.617 4.787 4.170 -0.000 0.000 0.293 156 I C -1.180 174.828 176.117 -0.182 0.000 1.020 156 I CA -1.137 59.976 61.300 -0.312 0.000 1.088 156 I CB 2.229 40.020 38.000 -0.349 0.000 1.267 156 I HN 0.516 nan 8.210 nan 0.000 0.430 157 V N 5.084 124.900 119.914 -0.164 0.000 2.444 157 V HA 0.405 4.525 4.120 -0.000 0.000 0.294 157 V C -0.502 175.533 176.094 -0.098 0.000 1.022 157 V CA -0.795 61.438 62.300 -0.111 0.000 0.850 157 V CB 1.752 33.518 31.823 -0.096 0.000 0.992 157 V HN 0.625 nan 8.190 nan 0.000 0.426 158 N N 4.333 122.987 118.700 -0.077 0.000 2.421 158 N HA 0.431 5.171 4.740 -0.000 0.000 0.285 158 N C -0.839 174.639 175.510 -0.053 0.000 1.027 158 N CA -0.583 52.428 53.050 -0.064 0.000 0.918 158 N CB 2.180 40.632 38.487 -0.058 0.000 1.152 158 N HN 0.423 nan 8.380 nan 0.000 0.485 159 L N 2.641 123.836 121.223 -0.047 0.000 2.342 159 L HA 0.242 4.582 4.340 -0.000 0.000 0.285 159 L C 0.653 177.495 176.870 -0.048 0.000 1.095 159 L CA -0.061 54.754 54.840 -0.042 0.000 0.843 159 L CB -0.361 41.678 42.059 -0.033 0.000 1.201 159 L HN 0.535 nan 8.230 nan 0.000 0.445 160 C N 2.497 121.764 119.300 -0.056 0.000 2.108 160 C HA 0.512 4.972 4.460 -0.000 0.000 0.348 160 C C 0.496 175.445 174.990 -0.069 0.000 2.883 160 C CA -0.498 58.475 59.018 -0.075 0.000 1.843 160 C CB 1.547 29.240 27.740 -0.078 0.000 2.291 160 C HN 0.748 nan 8.230 nan 0.000 0.353 161 D N -1.213 119.138 120.400 -0.082 0.000 2.764 161 D HA 0.377 5.017 4.640 -0.000 0.000 0.227 161 D C 0.177 176.439 176.300 -0.064 0.000 1.347 161 D CA -0.167 53.798 54.000 -0.059 0.000 0.953 161 D CB 1.594 42.382 40.800 -0.020 0.000 1.476 161 D HN 0.542 nan 8.370 nan 0.000 0.585 162 A N 3.873 126.663 122.820 -0.049 0.000 2.125 162 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 162 A C 1.543 179.117 177.584 -0.017 0.000 1.156 162 A CA 0.941 52.957 52.037 -0.034 0.000 0.671 162 A CB -0.175 18.810 19.000 -0.024 0.000 0.794 162 A HN 0.562 nan 8.150 nan 0.000 0.459 163 M N 0.405 120.001 119.600 -0.006 0.000 2.493 163 M HA 0.064 4.544 4.480 -0.000 0.000 0.244 163 M C 1.626 177.952 176.300 0.042 0.000 1.182 163 M CA 0.256 55.575 55.300 0.033 0.000 0.981 163 M CB -0.575 32.055 32.600 0.050 0.000 1.551 163 M HN 0.372 nan 8.290 nan 0.000 0.476 164 V N -1.926 117.976 119.914 -0.020 0.000 2.720 164 V HA -0.141 3.979 4.120 -0.000 0.000 0.256 164 V C 1.157 177.317 176.094 0.111 0.000 1.082 164 V CA 1.602 63.875 62.300 -0.044 0.000 1.101 164 V CB -0.667 30.918 31.823 -0.396 0.000 0.693 164 V HN 0.260 nan 8.190 nan 0.000 0.479 165 D N 0.027 120.479 120.400 0.086 0.000 2.339 165 D HA 0.132 4.772 4.640 -0.000 0.000 0.217 165 D C 0.710 177.079 176.300 0.114 0.000 1.050 165 D CA 0.416 54.499 54.000 0.138 0.000 0.856 165 D CB 0.388 41.250 40.800 0.103 0.000 0.922 165 D HN 0.624 nan 8.370 nan 0.000 0.518 166 Q N 0.968 120.834 119.800 0.109 0.000 3.048 166 Q HA 0.209 4.549 4.340 -0.000 0.000 0.337 166 Q C -2.460 173.619 176.000 0.131 0.000 0.845 166 Q CA -1.232 54.637 55.803 0.110 0.000 0.942 166 Q CB 2.257 31.054 28.738 0.099 0.000 1.454 166 Q HN 0.076 nan 8.270 nan 0.000 0.392 167 P HA 0.127 nan 4.420 nan 0.000 0.274 167 P C -0.243 177.160 177.300 0.172 0.000 1.246 167 P CA -0.441 62.760 63.100 0.168 0.000 0.795 167 P CB 0.990 32.806 31.700 0.193 0.000 1.006 168 C N 1.649 121.039 119.300 0.149 0.000 2.653 168 C HA 0.191 4.651 4.460 -0.000 0.000 0.421 168 C C 1.186 176.344 174.990 0.281 0.000 1.334 168 C CA -0.235 58.871 59.018 0.147 0.000 1.885 168 C CB -1.116 26.512 27.740 -0.186 0.000 2.645 168 C HN 0.586 nan 8.230 nan 0.000 0.601 169 M N 3.989 123.752 119.600 0.272 0.000 2.260 169 M HA 0.357 4.837 4.480 -0.000 0.000 0.348 169 M C 0.951 177.442 176.300 0.319 0.000 1.342 169 M CA 1.276 56.724 55.300 0.246 0.000 1.040 169 M CB -0.442 32.267 32.600 0.181 0.000 1.810 169 M HN 1.169 nan 8.290 nan 0.000 0.453 170 A N 4.113 127.050 122.820 0.195 0.000 3.028 170 A HA -0.222 4.098 4.320 -0.000 0.000 0.248 170 A C 0.248 177.800 177.584 -0.052 0.000 1.316 170 A CA 1.245 53.318 52.037 0.059 0.000 1.003 170 A CB -2.699 16.294 19.000 -0.013 0.000 1.148 170 A HN 0.806 nan 8.150 nan 0.000 0.828 171 F N 1.109 121.078 119.950 0.033 0.000 2.983 171 F HA 0.227 4.754 4.527 -0.000 0.000 0.307 171 F C 1.856 177.713 175.800 0.094 0.000 1.218 171 F CA 0.575 58.598 58.000 0.038 0.000 1.323 171 F CB 0.373 39.402 39.000 0.049 0.000 0.989 171 F HN 0.407 nan 8.300 nan 0.000 0.509 172 S N -0.367 115.420 115.700 0.146 0.000 2.356 172 S HA -0.204 4.266 4.470 -0.000 0.000 0.223 172 S C 1.929 176.586 174.600 0.095 0.000 1.032 172 S CA 1.074 59.342 58.200 0.112 0.000 1.005 172 S CB -0.506 62.727 63.200 0.055 0.000 0.867 172 S HN 0.506 nan 8.310 nan 0.000 0.449 173 L N -0.287 120.973 121.223 0.062 0.000 2.056 173 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 173 L C 2.671 179.577 176.870 0.060 0.000 1.078 173 L CA 1.753 56.613 54.840 0.034 0.000 0.749 173 L CB -0.644 41.415 42.059 -0.000 0.000 0.901 173 L HN 0.362 nan 8.230 nan 0.000 0.433 174 Y N 1.185 121.491 120.300 0.010 0.000 2.128 174 Y HA -0.346 4.204 4.550 -0.000 0.000 0.284 174 Y C 2.456 178.426 175.900 0.115 0.000 1.154 174 Y CA 2.195 60.338 58.100 0.071 0.000 1.149 174 Y CB -0.365 38.209 38.460 0.190 0.000 0.976 174 Y HN 0.225 nan 8.280 nan 0.000 0.505 175 N N -0.150 118.600 118.700 0.083 0.000 2.166 175 N HA -0.208 4.532 4.740 -0.000 0.000 0.186 175 N C 1.764 177.308 175.510 0.057 0.000 1.019 175 N CA 2.022 55.096 53.050 0.040 0.000 0.856 175 N CB -0.307 38.309 38.487 0.215 0.000 0.993 175 N HN 0.480 nan 8.380 nan 0.000 0.426 176 M N -0.720 118.898 119.600 0.031 0.000 2.108 176 M HA -0.071 4.409 4.480 -0.000 0.000 0.261 176 M C 2.185 178.476 176.300 -0.016 0.000 1.066 176 M CA 1.811 57.116 55.300 0.009 0.000 1.107 176 M CB -0.650 31.943 32.600 -0.012 0.000 1.356 176 M HN 0.320 nan 8.290 nan 0.000 0.406 177 G N 0.258 109.010 108.800 -0.081 0.000 2.418 177 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 177 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 177 G C 1.672 176.485 174.900 -0.144 0.000 1.158 177 G CA 0.738 45.773 45.100 -0.107 0.000 0.771 177 G HN 0.232 nan 8.290 nan 0.000 0.545 178 K N 0.071 120.311 120.400 -0.266 0.000 2.155 178 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 178 K C 2.088 178.582 176.600 -0.176 0.000 1.052 178 K CA 0.843 56.970 56.287 -0.266 0.000 0.948 178 K CB -0.470 31.775 32.500 -0.426 0.000 0.728 178 K HN 0.456 nan 8.250 nan 0.000 0.448 179 H N 0.505 119.500 119.070 -0.126 0.000 2.357 179 H HA -0.024 4.532 4.556 -0.000 0.000 0.301 179 H C 1.907 177.194 175.328 -0.068 0.000 1.082 179 H CA 1.774 57.777 56.048 -0.076 0.000 1.342 179 H CB 0.006 29.733 29.762 -0.057 0.000 1.389 179 H HN 0.245 nan 8.280 nan 0.000 0.511 180 A N 0.450 123.298 122.820 0.046 0.000 1.940 180 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 180 A C 2.212 179.783 177.584 -0.021 0.000 1.176 180 A CA 1.451 53.486 52.037 -0.003 0.000 0.631 180 A CB -0.681 18.300 19.000 -0.032 0.000 0.814 180 A HN 0.362 nan 8.150 nan 0.000 0.446 181 L N -0.141 121.057 121.223 -0.042 0.000 2.141 181 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 181 L C 2.361 179.206 176.870 -0.042 0.000 1.094 181 L CA 1.593 56.408 54.840 -0.043 0.000 0.763 181 L CB -0.435 41.585 42.059 -0.066 0.000 0.908 181 L HN 0.162 nan 8.230 nan 0.000 0.437 182 V N -0.093 119.787 119.914 -0.057 0.000 2.287 182 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 182 V C 2.618 178.701 176.094 -0.018 0.000 1.053 182 V CA 1.853 64.124 62.300 -0.048 0.000 1.027 182 V CB -1.669 30.110 31.823 -0.074 0.000 0.646 182 V HN 0.609 nan 8.190 nan 0.000 0.447 183 G N -0.112 108.686 108.800 -0.004 0.000 2.440 183 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 183 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 183 G C 1.595 176.500 174.900 0.007 0.000 1.154 183 G CA 1.255 46.357 45.100 0.004 0.000 0.767 183 G HN 0.451 nan 8.290 nan 0.000 0.552 184 L N 0.989 122.218 121.223 0.010 0.000 2.046 184 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 184 L C 2.902 179.788 176.870 0.027 0.000 1.077 184 L CA 2.695 57.559 54.840 0.039 0.000 0.747 184 L CB -1.061 41.033 42.059 0.059 0.000 0.896 184 L HN 0.196 nan 8.230 nan 0.000 0.432 185 T N -0.490 114.066 114.554 0.002 0.000 2.665 185 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 185 T C 1.817 176.516 174.700 -0.003 0.000 1.035 185 T CA 2.058 64.153 62.100 -0.010 0.000 1.151 185 T CB -0.263 68.590 68.868 -0.024 0.000 0.862 185 T HN 0.516 nan 8.240 nan 0.000 0.438 186 Q N 0.499 120.300 119.800 0.001 0.000 2.046 186 Q HA -0.042 4.297 4.340 -0.000 0.000 0.200 186 Q C 2.826 178.834 176.000 0.014 0.000 0.975 186 Q CA 1.415 57.221 55.803 0.004 0.000 0.836 186 Q CB -0.219 28.521 28.738 0.004 0.000 0.896 186 Q HN 0.382 nan 8.270 nan 0.000 0.428 187 S N 0.768 116.482 115.700 0.024 0.000 2.368 187 S HA -0.163 4.306 4.470 -0.000 0.000 0.225 187 S C 2.050 176.679 174.600 0.048 0.000 1.030 187 S CA 1.124 59.346 58.200 0.037 0.000 0.999 187 S CB -0.269 62.960 63.200 0.047 0.000 0.844 187 S HN 0.496 nan 8.310 nan 0.000 0.459 188 A N 1.371 124.221 122.820 0.049 0.000 1.930 188 A HA 0.219 4.539 4.320 -0.000 0.000 0.217 188 A C 2.331 179.937 177.584 0.038 0.000 1.175 188 A CA 1.521 53.587 52.037 0.048 0.000 0.627 188 A CB -1.001 18.021 19.000 0.036 0.000 0.815 188 A HN 0.495 nan 8.150 nan 0.000 0.443 189 A N -0.249 122.582 122.820 0.018 0.000 1.883 189 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 189 A C 2.147 179.741 177.584 0.017 0.000 1.186 189 A CA 1.818 53.860 52.037 0.008 0.000 0.624 189 A CB -0.667 18.327 19.000 -0.011 0.000 0.822 189 A HN 0.668 nan 8.150 nan 0.000 0.444 190 L N -0.212 121.023 121.223 0.020 0.000 2.017 190 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 190 L C 2.331 179.229 176.870 0.046 0.000 1.073 190 L CA 2.741 57.594 54.840 0.022 0.000 0.745 190 L CB -0.527 41.544 42.059 0.021 0.000 0.894 190 L HN 0.596 nan 8.230 nan 0.000 0.432 191 E N -0.990 119.251 120.200 0.070 0.000 2.158 191 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 191 E C 2.033 178.747 176.600 0.190 0.000 0.982 191 E CA 0.807 57.273 56.400 0.110 0.000 0.823 191 E CB -0.034 29.728 29.700 0.102 0.000 0.766 191 E HN 0.574 nan 8.360 nan 0.000 0.468 192 L N -0.074 121.250 121.223 0.168 0.000 2.529 192 L HA 0.204 4.543 4.340 -0.000 0.000 0.223 192 L C 2.369 179.379 176.870 0.233 0.000 1.113 192 L CA 0.289 55.287 54.840 0.264 0.000 0.861 192 L CB -0.081 42.068 42.059 0.151 0.000 1.012 192 L HN 0.147 nan 8.230 nan 0.000 0.461 193 A N 1.584 124.469 122.820 0.109 0.000 1.927 193 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 193 A C -0.112 177.479 177.584 0.012 0.000 1.185 193 A CA 1.776 53.837 52.037 0.041 0.000 0.639 193 A CB -1.736 17.258 19.000 -0.010 0.000 0.820 193 A HN 0.293 nan 8.150 nan 0.000 0.451 194 P HA -0.097 nan 4.420 nan 0.000 0.225 194 P C 0.295 177.408 177.300 -0.311 0.000 1.148 194 P CA 0.898 63.871 63.100 -0.211 0.000 0.779 194 P CB -0.210 31.287 31.700 -0.340 0.000 0.780 195 Y N -1.258 119.051 120.300 0.015 0.000 2.466 195 Y HA 0.352 4.902 4.550 -0.000 0.000 0.272 195 Y C 1.883 177.799 175.900 0.028 0.000 1.169 195 Y CA 0.343 58.455 58.100 0.020 0.000 1.285 195 Y CB -0.727 37.749 38.460 0.027 0.000 1.078 195 Y HN -0.026 nan 8.280 nan 0.000 0.523 196 G N 1.234 110.106 108.800 0.119 0.000 2.179 196 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.257 196 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.257 196 G C -0.045 174.925 174.900 0.116 0.000 1.010 196 G CA 0.187 45.341 45.100 0.090 0.000 0.736 196 G HN 0.394 nan 8.290 nan 0.000 0.513 197 I N 0.838 121.502 120.570 0.156 0.000 2.297 197 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 197 I C 1.005 177.174 176.117 0.086 0.000 1.033 197 I CA -0.732 60.665 61.300 0.163 0.000 1.253 197 I CB 0.828 38.971 38.000 0.240 0.000 1.396 197 I HN 0.037 nan 8.210 nan 0.000 0.476 198 R N 4.845 125.370 120.500 0.043 0.000 2.490 198 R HA 0.658 4.998 4.340 -0.000 0.000 0.278 198 R C -0.986 175.295 176.300 -0.031 0.000 1.069 198 R CA -0.643 55.453 56.100 -0.008 0.000 1.080 198 R CB 1.588 31.869 30.300 -0.032 0.000 1.030 198 R HN 0.341 nan 8.270 nan 0.000 0.491 199 V N 3.213 123.103 119.914 -0.040 0.000 2.524 199 V HA 0.349 4.469 4.120 -0.000 0.000 0.297 199 V C -0.608 175.456 176.094 -0.050 0.000 1.035 199 V CA -0.893 61.373 62.300 -0.055 0.000 0.867 199 V CB 1.502 33.302 31.823 -0.039 0.000 1.004 199 V HN 0.803 nan 8.190 nan 0.000 0.426 200 N N 2.099 120.763 118.700 -0.059 0.000 2.697 200 N HA 0.780 5.520 4.740 -0.000 0.000 0.272 200 N C -0.346 175.138 175.510 -0.044 0.000 1.381 200 N CA -0.386 52.638 53.050 -0.043 0.000 0.797 200 N CB 2.905 41.367 38.487 -0.041 0.000 1.523 200 N HN 0.798 nan 8.380 nan 0.000 0.518 201 G N -0.578 108.205 108.800 -0.029 0.000 2.574 201 G HA2 0.597 4.557 3.960 -0.000 0.000 0.299 201 G HA3 0.597 4.557 3.960 -0.000 0.000 0.299 201 G C -1.417 173.473 174.900 -0.017 0.000 1.298 201 G CA -0.333 44.748 45.100 -0.032 0.000 0.952 201 G HN 0.247 nan 8.290 nan 0.000 0.477 202 V N 0.455 120.355 119.914 -0.023 0.000 2.487 202 V HA 0.693 4.813 4.120 -0.000 0.000 0.298 202 V C 0.125 176.201 176.094 -0.030 0.000 1.028 202 V CA -0.712 61.579 62.300 -0.016 0.000 0.860 202 V CB 1.507 33.324 31.823 -0.011 0.000 0.991 202 V HN 1.153 nan 8.190 nan 0.000 0.427 203 A N 7.323 130.125 122.820 -0.030 0.000 2.508 203 A HA 0.814 5.133 4.320 -0.000 0.000 0.336 203 A C -2.737 174.821 177.584 -0.043 0.000 1.360 203 A CA -1.648 50.364 52.037 -0.042 0.000 0.841 203 A CB 0.507 19.480 19.000 -0.043 0.000 1.136 203 A HN 0.592 nan 8.150 nan 0.000 0.489 204 P HA 0.245 nan 4.420 nan 0.000 0.272 204 P C 0.992 178.249 177.300 -0.071 0.000 1.223 204 P CA 0.300 63.362 63.100 -0.064 0.000 0.784 204 P CB 1.218 32.868 31.700 -0.084 0.000 0.923 205 G N 0.675 109.435 108.800 -0.067 0.000 2.548 205 G HA2 0.156 4.116 3.960 -0.000 0.000 0.221 205 G HA3 0.156 4.116 3.960 -0.000 0.000 0.221 205 G C -0.381 174.441 174.900 -0.130 0.000 1.796 205 G CA 0.178 45.239 45.100 -0.066 0.000 0.889 205 G HN 0.529 nan 8.290 nan 0.000 0.599 206 V N 0.845 120.697 119.914 -0.104 0.000 2.357 206 V HA 0.662 4.782 4.120 -0.000 0.000 0.284 206 V C 0.046 176.075 176.094 -0.109 0.000 1.018 206 V CA 0.065 62.270 62.300 -0.158 0.000 0.841 206 V CB 1.167 32.923 31.823 -0.110 0.000 0.991 206 V HN 0.549 nan 8.190 nan 0.000 0.437 207 S N 5.545 121.161 115.700 -0.140 0.000 3.362 207 S HA 0.594 5.064 4.470 -0.000 0.000 0.235 207 S C -0.043 174.492 174.600 -0.108 0.000 1.026 207 S CA -0.749 57.390 58.200 -0.102 0.000 1.257 207 S CB 0.529 63.673 63.200 -0.094 0.000 1.187 207 S HN 0.703 nan 8.310 nan 0.000 0.660 208 L N 2.652 123.819 121.223 -0.094 0.000 2.628 208 L HA 0.106 4.446 4.340 -0.000 0.000 0.274 208 L C -0.297 176.505 176.870 -0.113 0.000 1.209 208 L CA -0.053 54.738 54.840 -0.081 0.000 0.930 208 L CB -0.391 41.630 42.059 -0.064 0.000 1.183 208 L HN 0.478 nan 8.230 nan 0.000 0.492 209 L N 5.643 126.811 121.223 -0.090 0.000 2.466 209 L HA 0.270 4.610 4.340 -0.000 0.000 0.257 209 L C -1.801 175.023 176.870 -0.078 0.000 1.189 209 L CA -1.701 53.072 54.840 -0.110 0.000 0.813 209 L CB 0.022 42.046 42.059 -0.058 0.000 1.118 209 L HN 0.422 nan 8.230 nan 0.000 0.471 210 P HA -0.007 nan 4.420 nan 0.000 0.268 210 P C 0.786 178.094 177.300 0.014 0.000 1.204 210 P CA -0.236 62.857 63.100 -0.012 0.000 0.768 210 P CB 0.607 32.335 31.700 0.046 0.000 0.842 211 V N 2.757 122.683 119.914 0.019 0.000 2.380 211 V HA -0.300 3.820 4.120 -0.000 0.000 0.251 211 V C 2.233 178.347 176.094 0.033 0.000 1.063 211 V CA 2.646 64.959 62.300 0.022 0.000 1.055 211 V CB -1.469 30.367 31.823 0.021 0.000 0.657 211 V HN 0.708 nan 8.190 nan 0.000 0.455 212 A N -1.317 121.532 122.820 0.048 0.000 2.168 212 A HA 0.067 4.387 4.320 -0.000 0.000 0.215 212 A C 1.348 178.968 177.584 0.060 0.000 1.152 212 A CA 0.458 52.527 52.037 0.053 0.000 0.716 212 A CB -0.345 18.695 19.000 0.066 0.000 0.794 212 A HN 0.522 nan 8.150 nan 0.000 0.465 213 M N 0.644 120.282 119.600 0.063 0.000 2.211 213 M HA 0.436 4.916 4.480 -0.000 0.000 0.356 213 M C 0.666 177.004 176.300 0.063 0.000 1.216 213 M CA -0.166 55.179 55.300 0.076 0.000 1.134 213 M CB 0.832 33.483 32.600 0.086 0.000 1.564 213 M HN 0.271 nan 8.290 nan 0.000 0.463 214 G N 2.263 111.103 108.800 0.066 0.000 2.569 214 G HA2 0.060 4.020 3.960 -0.000 0.000 0.249 214 G HA3 0.060 4.020 3.960 -0.000 0.000 0.249 214 G C 0.297 175.232 174.900 0.058 0.000 1.216 214 G CA -0.365 44.768 45.100 0.054 0.000 0.845 214 G HN 0.944 nan 8.290 nan 0.000 0.568 215 E N 0.011 120.237 120.200 0.045 0.000 2.110 215 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 215 E C 2.129 178.758 176.600 0.049 0.000 0.988 215 E CA 1.797 58.224 56.400 0.044 0.000 0.804 215 E CB -0.040 29.678 29.700 0.031 0.000 0.745 215 E HN 0.744 nan 8.360 nan 0.000 0.458 216 E N 0.160 120.385 120.200 0.043 0.000 2.077 216 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 216 E C 2.005 178.636 176.600 0.051 0.000 0.989 216 E CA 1.357 57.779 56.400 0.038 0.000 0.800 216 E CB -0.119 29.598 29.700 0.028 0.000 0.746 216 E HN 0.395 nan 8.360 nan 0.000 0.452 217 E N 0.386 120.632 120.200 0.077 0.000 2.106 217 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 217 E C 1.932 178.656 176.600 0.207 0.000 0.984 217 E CA 1.059 57.534 56.400 0.124 0.000 0.806 217 E CB 0.135 29.924 29.700 0.149 0.000 0.750 217 E HN 0.156 nan 8.360 nan 0.000 0.458 218 K N 0.411 120.913 120.400 0.171 0.000 2.063 218 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 218 K C 1.801 178.500 176.600 0.165 0.000 1.048 218 K CA 1.524 57.920 56.287 0.181 0.000 0.928 218 K CB -0.072 32.486 32.500 0.098 0.000 0.713 218 K HN 0.150 nan 8.250 nan 0.000 0.442 219 D N 0.698 121.155 120.400 0.096 0.000 2.178 219 D HA -0.137 4.503 4.640 -0.000 0.000 0.202 219 D C 1.739 178.064 176.300 0.041 0.000 0.974 219 D CA 0.934 54.971 54.000 0.061 0.000 0.841 219 D CB 0.004 40.824 40.800 0.034 0.000 0.953 219 D HN 0.171 nan 8.370 nan 0.000 0.478 220 K N -0.331 120.078 120.400 0.015 0.000 2.063 220 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 220 K C 2.073 178.586 176.600 -0.144 0.000 1.048 220 K CA 1.157 57.382 56.287 -0.102 0.000 0.928 220 K CB -0.167 32.225 32.500 -0.181 0.000 0.713 220 K HN 0.159 nan 8.250 nan 0.000 0.442 221 W N 0.889 122.186 121.300 -0.005 0.000 2.409 221 W HA -0.020 4.640 4.660 -0.000 0.000 0.299 221 W C 2.397 178.906 176.519 -0.016 0.000 1.203 221 W CA 0.838 58.176 57.345 -0.012 0.000 1.298 221 W CB -0.056 29.394 29.460 -0.016 0.000 1.127 221 W HN 0.059 nan 8.180 nan 0.000 0.528 222 R N 0.186 120.810 120.500 0.207 0.000 2.091 222 R HA -0.135 4.204 4.340 -0.000 0.000 0.238 222 R C 2.075 178.413 176.300 0.062 0.000 1.136 222 R CA 1.422 57.590 56.100 0.113 0.000 0.959 222 R CB -0.496 29.850 30.300 0.077 0.000 0.856 222 R HN 0.154 nan 8.270 nan 0.000 0.437 223 R N 0.696 121.215 120.500 0.032 0.000 2.237 223 R HA -0.077 4.262 4.340 -0.000 0.000 0.219 223 R C 1.642 177.934 176.300 -0.013 0.000 1.080 223 R CA 0.963 57.062 56.100 -0.001 0.000 0.995 223 R CB 0.036 30.322 30.300 -0.023 0.000 0.875 223 R HN 0.235 nan 8.270 nan 0.000 0.462 224 K N 0.108 120.506 120.400 -0.004 0.000 2.366 224 K HA 0.050 4.370 4.320 -0.000 0.000 0.198 224 K C 0.296 176.903 176.600 0.013 0.000 1.044 224 K CA 0.342 56.621 56.287 -0.012 0.000 0.973 224 K CB 0.466 32.959 32.500 -0.011 0.000 0.767 224 K HN -0.085 nan 8.250 nan 0.000 0.475 225 V N 3.215 123.149 119.914 0.034 0.000 2.427 225 V HA 0.049 4.169 4.120 -0.000 0.000 0.268 225 V C -1.725 174.373 176.094 0.007 0.000 1.046 225 V CA -1.234 61.084 62.300 0.030 0.000 0.970 225 V CB 1.091 32.938 31.823 0.040 0.000 1.001 225 V HN 0.005 nan 8.190 nan 0.000 0.476 226 P HA -0.094 nan 4.420 nan 0.000 0.216 226 P C 0.593 177.889 177.300 -0.007 0.000 1.153 226 P CA 0.622 63.716 63.100 -0.011 0.000 0.848 226 P CB 0.209 31.899 31.700 -0.015 0.000 0.787 227 L N -0.283 120.938 121.223 -0.004 0.000 2.375 227 L HA 0.444 4.784 4.340 -0.000 0.000 0.276 227 L C 1.077 177.945 176.870 -0.002 0.000 1.162 227 L CA 0.410 55.247 54.840 -0.005 0.000 0.991 227 L CB -1.189 40.865 42.059 -0.007 0.000 1.315 227 L HN 0.283 nan 8.230 nan 0.000 0.431 228 G N 2.458 111.257 108.800 -0.002 0.000 2.175 228 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 228 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 228 G C 0.587 175.489 174.900 0.004 0.000 0.982 228 G CA -0.067 45.032 45.100 -0.000 0.000 0.641 228 G HN 0.539 nan 8.290 nan 0.000 0.527 229 R N -1.479 119.025 120.500 0.007 0.000 3.416 229 R HA -0.187 4.153 4.340 -0.000 0.000 0.263 229 R C 0.397 176.709 176.300 0.020 0.000 1.053 229 R CA 1.832 57.939 56.100 0.012 0.000 0.705 229 R CB -1.554 28.749 30.300 0.006 0.000 1.124 229 R HN 0.937 nan 8.270 nan 0.000 0.444 230 R N 0.796 121.309 120.500 0.021 0.000 2.710 230 R HA 0.202 4.542 4.340 -0.000 0.000 0.270 230 R C -0.646 175.667 176.300 0.020 0.000 1.021 230 R CA -0.778 55.335 56.100 0.022 0.000 0.889 230 R CB 1.008 31.315 30.300 0.011 0.000 1.243 230 R HN 0.184 nan 8.270 nan 0.000 0.464 231 E N 2.397 122.607 120.200 0.016 0.000 2.374 231 E HA 0.395 4.745 4.350 -0.000 0.000 0.260 231 E C -0.713 175.879 176.600 -0.013 0.000 1.101 231 E CA -0.408 55.991 56.400 -0.002 0.000 0.907 231 E CB 0.881 30.572 29.700 -0.016 0.000 1.014 231 E HN 0.615 nan 8.360 nan 0.000 0.427 232 A N 2.329 125.135 122.820 -0.024 0.000 2.477 232 A HA 0.228 4.548 4.320 -0.000 0.000 0.246 232 A C 0.625 178.192 177.584 -0.028 0.000 1.078 232 A CA 0.132 52.153 52.037 -0.026 0.000 0.770 232 A CB -0.202 18.779 19.000 -0.033 0.000 1.011 232 A HN 0.737 nan 8.150 nan 0.000 0.494 233 S N 1.959 117.647 115.700 -0.021 0.000 2.589 233 S HA 0.401 4.871 4.470 -0.000 0.000 0.265 233 S C 1.361 175.946 174.600 -0.024 0.000 1.342 233 S CA -0.127 58.061 58.200 -0.020 0.000 1.005 233 S CB 0.948 64.140 63.200 -0.014 0.000 0.909 233 S HN 1.638 nan 8.310 nan 0.000 0.555 234 A N 0.660 123.466 122.820 -0.023 0.000 1.940 234 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 234 A C 2.150 179.724 177.584 -0.017 0.000 1.176 234 A CA 1.773 53.795 52.037 -0.023 0.000 0.631 234 A CB -1.197 17.791 19.000 -0.021 0.000 0.814 234 A HN 1.018 nan 8.150 nan 0.000 0.446 235 E N -0.374 119.819 120.200 -0.012 0.000 2.110 235 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 235 E C 2.131 178.728 176.600 -0.006 0.000 0.988 235 E CA 1.354 57.750 56.400 -0.006 0.000 0.804 235 E CB -0.156 29.542 29.700 -0.003 0.000 0.745 235 E HN 0.780 nan 8.360 nan 0.000 0.458 236 Q N -0.110 119.684 119.800 -0.011 0.000 2.124 236 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 236 Q C 2.206 178.199 176.000 -0.012 0.000 0.977 236 Q CA 1.129 56.924 55.803 -0.012 0.000 0.850 236 Q CB 0.025 28.753 28.738 -0.016 0.000 0.901 236 Q HN 0.374 nan 8.270 nan 0.000 0.429 237 I N 0.605 121.165 120.570 -0.017 0.000 2.202 237 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 237 I C 2.351 178.463 176.117 -0.009 0.000 1.091 237 I CA 1.322 62.611 61.300 -0.018 0.000 1.368 237 I CB -1.620 36.362 38.000 -0.029 0.000 1.058 237 I HN 0.113 nan 8.210 nan 0.000 0.410 238 A N 0.526 123.340 122.820 -0.009 0.000 1.978 238 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 238 A C 1.982 179.571 177.584 0.009 0.000 1.170 238 A CA 1.848 53.881 52.037 -0.006 0.000 0.636 238 A CB -0.624 18.372 19.000 -0.006 0.000 0.810 238 A HN 0.361 nan 8.150 nan 0.000 0.448 239 D N 0.031 120.440 120.400 0.015 0.000 2.149 239 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 239 D C 2.170 178.508 176.300 0.064 0.000 0.990 239 D CA 1.509 55.529 54.000 0.032 0.000 0.839 239 D CB -0.279 40.530 40.800 0.015 0.000 0.948 239 D HN 0.454 nan 8.370 nan 0.000 0.460 240 A N 0.324 123.176 122.820 0.054 0.000 1.929 240 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 240 A C 2.506 180.161 177.584 0.119 0.000 1.176 240 A CA 0.712 52.810 52.037 0.100 0.000 0.628 240 A CB -0.490 18.541 19.000 0.053 0.000 0.816 240 A HN 0.124 nan 8.150 nan 0.000 0.444 241 V N 0.607 120.548 119.914 0.045 0.000 2.295 241 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 241 V C 2.404 178.497 176.094 -0.002 0.000 1.049 241 V CA 1.746 64.048 62.300 0.003 0.000 1.024 241 V CB -0.643 31.160 31.823 -0.033 0.000 0.648 241 V HN 0.501 nan 8.190 nan 0.000 0.447 242 I N -0.487 120.097 120.570 0.022 0.000 2.315 242 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 242 I C 2.346 178.506 176.117 0.070 0.000 1.117 242 I CA 1.699 63.012 61.300 0.022 0.000 1.404 242 I CB -1.123 36.902 38.000 0.041 0.000 1.071 242 I HN 0.392 nan 8.210 nan 0.000 0.419 243 F N 1.948 121.893 119.950 -0.007 0.000 2.095 243 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 243 F C 2.328 178.131 175.800 0.005 0.000 1.104 243 F CA 1.713 59.715 58.000 0.003 0.000 1.232 243 F CB -0.595 38.405 39.000 0.001 0.000 0.987 243 F HN -0.062 nan 8.300 nan 0.000 0.475 244 L N 0.168 121.266 121.223 -0.208 0.000 2.131 244 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 244 L C 2.443 179.168 176.870 -0.241 0.000 1.092 244 L CA 1.270 55.925 54.840 -0.308 0.000 0.759 244 L CB -0.751 41.249 42.059 -0.098 0.000 0.903 244 L HN 0.318 nan 8.230 nan 0.000 0.435 245 V N -3.802 116.022 119.914 -0.151 0.000 3.306 245 V HA 0.050 4.170 4.120 -0.000 0.000 0.264 245 V C 1.440 177.505 176.094 -0.049 0.000 1.149 245 V CA 0.337 62.583 62.300 -0.090 0.000 1.143 245 V CB -0.581 31.184 31.823 -0.096 0.000 0.767 245 V HN 0.399 nan 8.190 nan 0.000 0.476 246 S N 0.764 116.405 115.700 -0.098 0.000 2.624 246 S HA 0.506 4.976 4.470 -0.000 0.000 0.263 246 S C 1.491 176.044 174.600 -0.078 0.000 1.287 246 S CA 0.195 58.368 58.200 -0.046 0.000 0.990 246 S CB 0.930 64.116 63.200 -0.023 0.000 0.950 246 S HN 0.639 nan 8.310 nan 0.000 0.561 247 G N 0.393 109.179 108.800 -0.023 0.000 2.470 247 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.220 247 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.220 247 G C 1.198 176.085 174.900 -0.022 0.000 1.121 247 G CA 0.580 45.671 45.100 -0.016 0.000 0.766 247 G HN 0.717 nan 8.290 nan 0.000 0.553 248 S N 0.181 115.865 115.700 -0.027 0.000 2.555 248 S HA 0.246 4.716 4.470 -0.000 0.000 0.230 248 S C 1.818 176.369 174.600 -0.081 0.000 0.978 248 S CA 0.655 58.873 58.200 0.031 0.000 0.934 248 S CB 0.150 63.470 63.200 0.200 0.000 0.766 248 S HN 0.559 nan 8.310 nan 0.000 0.533 249 A N 0.197 122.851 122.820 -0.277 0.000 2.589 249 A HA 0.331 4.651 4.320 -0.000 0.000 0.283 249 A C 1.281 178.791 177.584 -0.123 0.000 1.187 249 A CA -0.376 51.449 52.037 -0.354 0.000 0.957 249 A CB 0.042 18.588 19.000 -0.756 0.000 1.175 249 A HN 0.312 nan 8.150 nan 0.000 0.532 250 Q N -1.527 118.254 119.800 -0.032 0.000 2.437 250 Q HA -0.113 4.227 4.340 -0.000 0.000 0.210 250 Q C 0.797 176.853 176.000 0.093 0.000 0.972 250 Q CA 1.115 56.931 55.803 0.021 0.000 0.903 250 Q CB -0.112 28.647 28.738 0.034 0.000 0.967 250 Q HN 0.823 nan 8.270 nan 0.000 0.486 251 Y N -0.318 119.968 120.300 -0.023 0.000 2.458 251 Y HA 0.241 4.790 4.550 -0.000 0.000 0.256 251 Y C 0.035 175.932 175.900 -0.006 0.000 1.159 251 Y CA -0.277 57.819 58.100 -0.006 0.000 1.261 251 Y CB 0.743 39.207 38.460 0.007 0.000 1.119 251 Y HN -0.115 nan 8.280 nan 0.000 0.524 252 I N 0.991 121.568 120.570 0.012 0.000 2.304 252 I HA 0.241 4.411 4.170 -0.000 0.000 0.291 252 I C 0.055 176.130 176.117 -0.070 0.000 1.018 252 I CA -0.067 61.223 61.300 -0.017 0.000 1.260 252 I CB 1.162 39.163 38.000 0.001 0.000 1.390 252 I HN -0.078 nan 8.210 nan 0.000 0.475 253 T N 3.596 118.100 114.554 -0.083 0.000 2.956 253 T HA 0.538 4.888 4.350 -0.000 0.000 0.312 253 T C 0.391 175.060 174.700 -0.051 0.000 1.151 253 T CA 0.316 62.374 62.100 -0.071 0.000 1.024 253 T CB 1.487 70.304 68.868 -0.084 0.000 1.140 253 T HN 0.939 nan 8.240 nan 0.000 0.473 254 G N 2.390 111.169 108.800 -0.034 0.000 2.148 254 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.254 254 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.254 254 G C 0.118 175.011 174.900 -0.012 0.000 0.981 254 G CA 0.413 45.499 45.100 -0.022 0.000 0.670 254 G HN 0.949 nan 8.290 nan 0.000 0.528 255 S N -0.277 115.418 115.700 -0.007 0.000 2.525 255 S HA 0.738 5.208 4.470 -0.000 0.000 0.290 255 S C 0.191 174.795 174.600 0.007 0.000 1.152 255 S CA -0.444 57.762 58.200 0.010 0.000 1.072 255 S CB 1.529 64.749 63.200 0.033 0.000 1.027 255 S HN 0.371 nan 8.310 nan 0.000 0.500 256 I N 3.343 123.917 120.570 0.007 0.000 2.382 256 I HA 0.384 4.554 4.170 -0.000 0.000 0.286 256 I C -0.736 175.387 176.117 0.010 0.000 1.002 256 I CA -0.373 60.926 61.300 -0.001 0.000 1.135 256 I CB 1.111 39.099 38.000 -0.020 0.000 1.288 256 I HN 0.442 nan 8.210 nan 0.000 0.448 257 I N 7.085 127.667 120.570 0.020 0.000 2.312 257 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 257 I C 0.567 176.687 176.117 0.004 0.000 1.031 257 I CA -0.595 60.720 61.300 0.025 0.000 1.293 257 I CB 0.883 38.916 38.000 0.056 0.000 1.403 257 I HN 0.558 nan 8.210 nan 0.000 0.484 258 K N 7.097 127.494 120.400 -0.004 0.000 2.350 258 K HA 0.248 4.568 4.320 -0.000 0.000 0.279 258 K C -0.981 175.610 176.600 -0.014 0.000 1.027 258 K CA -0.110 56.170 56.287 -0.013 0.000 0.969 258 K CB 1.289 33.782 32.500 -0.012 0.000 0.954 258 K HN 0.437 nan 8.250 nan 0.000 0.474 259 V N 5.353 125.255 119.914 -0.019 0.000 2.320 259 V HA 0.072 4.192 4.120 -0.000 0.000 0.257 259 V C -0.287 175.793 176.094 -0.024 0.000 0.996 259 V CA -0.476 61.811 62.300 -0.022 0.000 0.928 259 V CB 0.383 32.194 31.823 -0.021 0.000 1.169 259 V HN 0.978 nan 8.190 nan 0.000 0.475 260 D N 1.257 121.646 120.400 -0.018 0.000 2.525 260 D HA 0.157 4.797 4.640 -0.000 0.000 0.231 260 D C 1.365 177.662 176.300 -0.004 0.000 1.216 260 D CA 0.467 54.459 54.000 -0.013 0.000 0.813 260 D CB 0.747 41.541 40.800 -0.009 0.000 1.108 260 D HN 0.601 nan 8.370 nan 0.000 0.524 261 G N 0.536 109.331 108.800 -0.007 0.000 2.187 261 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.261 261 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.261 261 G C 1.275 176.175 174.900 -0.001 0.000 1.000 261 G CA 0.787 45.884 45.100 -0.004 0.000 0.718 261 G HN 1.445 nan 8.290 nan 0.000 0.519 262 G N -1.688 107.111 108.800 -0.001 0.000 2.179 262 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.260 262 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.260 262 G C 1.198 176.103 174.900 0.008 0.000 0.977 262 G CA 1.110 46.211 45.100 0.001 0.000 0.641 262 G HN 1.614 nan 8.290 nan 0.000 0.533 263 L N 2.181 123.415 121.223 0.018 0.000 2.043 263 L HA -0.018 4.322 4.340 -0.000 0.000 0.212 263 L C 2.875 179.769 176.870 0.039 0.000 1.075 263 L CA 3.414 58.277 54.840 0.038 0.000 0.752 263 L CB -0.639 41.458 42.059 0.063 0.000 0.891 263 L HN 0.816 nan 8.230 nan 0.000 0.432 264 S N -1.622 114.097 115.700 0.033 0.000 2.547 264 S HA -0.070 4.399 4.470 -0.000 0.000 0.235 264 S C 1.728 176.347 174.600 0.032 0.000 0.980 264 S CA 0.923 59.145 58.200 0.036 0.000 0.941 264 S CB -0.737 62.479 63.200 0.026 0.000 0.763 264 S HN 0.535 nan 8.310 nan 0.000 0.532 265 L N 1.144 122.379 121.223 0.021 0.000 2.567 265 L HA 0.273 4.613 4.340 -0.000 0.000 0.225 265 L C -0.030 176.845 176.870 0.008 0.000 1.119 265 L CA -0.137 54.715 54.840 0.019 0.000 0.871 265 L CB 0.019 42.084 42.059 0.010 0.000 1.036 265 L HN 0.172 nan 8.230 nan 0.000 0.459 266 V N 0.919 120.826 119.914 -0.011 0.000 2.408 266 V HA 0.061 4.181 4.120 -0.000 0.000 0.267 266 V C 0.202 176.266 176.094 -0.049 0.000 1.047 266 V CA -0.803 61.449 62.300 -0.080 0.000 0.937 266 V CB 0.162 31.936 31.823 -0.083 0.000 0.999 266 V HN 0.372 nan 8.190 nan 0.000 0.472 267 H N 3.650 122.727 119.070 0.012 0.000 2.745 267 H HA 0.649 5.205 4.556 -0.000 0.000 0.373 267 H C 0.532 175.863 175.328 0.004 0.000 1.226 267 H CA 0.042 56.096 56.048 0.011 0.000 1.435 267 H CB 0.294 30.061 29.762 0.008 0.000 1.461 267 H HN 0.739 nan 8.280 nan 0.000 0.616 268 A N 0.000 122.964 122.820 0.239 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 19.059 19.000 0.099 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486