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 3bmq_1_D DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVQXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QKGXXXXXXS DATA SEQUENCE SNLSIVNLCD AMVDQPXMAF 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 0.000 176.536 176.600 -0.106 0.000 1.382 2 E CA 0.000 56.361 56.400 -0.066 0.000 0.976 2 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 3 A N 1.527 124.269 122.820 -0.130 0.000 2.331 3 A HA 0.676 4.996 4.320 0.001 0.000 0.283 3 A C -2.150 175.297 177.584 -0.228 0.000 1.142 3 A CA -1.318 50.596 52.037 -0.205 0.000 0.812 3 A CB 0.039 18.906 19.000 -0.222 0.000 1.074 3 A HN 0.502 nan 8.150 nan 0.000 0.497 4 P HA 0.450 nan 4.420 nan 0.000 0.274 4 P C -0.603 176.591 177.300 -0.178 0.000 1.256 4 P CA -0.113 62.827 63.100 -0.267 0.000 0.795 4 P CB 1.194 32.648 31.700 -0.410 0.000 1.038 5 A N 0.128 122.950 122.820 0.004 0.000 2.386 5 A HA 0.745 5.065 4.320 0.001 0.000 0.311 5 A C -0.964 176.737 177.584 0.194 0.000 1.068 5 A CA -0.659 51.394 52.037 0.027 0.000 0.743 5 A CB 1.420 20.411 19.000 -0.016 0.000 1.258 5 A HN 0.602 nan 8.150 nan 0.000 0.429 6 A N 1.143 124.057 122.820 0.156 0.000 2.386 6 A HA 0.721 5.042 4.320 0.001 0.000 0.311 6 A C -0.993 176.652 177.584 0.102 0.000 1.068 6 A CA -0.487 51.597 52.037 0.078 0.000 0.743 6 A CB 1.434 20.358 19.000 -0.127 0.000 1.258 6 A HN 1.187 nan 8.150 nan 0.000 0.429 7 V N 2.201 122.171 119.914 0.092 0.000 2.398 7 V HA 0.494 4.614 4.120 0.001 0.000 0.286 7 V C -0.470 175.652 176.094 0.046 0.000 1.026 7 V CA -0.362 61.999 62.300 0.102 0.000 0.868 7 V CB 1.397 33.286 31.823 0.111 0.000 0.982 7 V HN 0.641 nan 8.190 nan 0.000 0.443 8 V N 4.058 124.016 119.914 0.074 0.000 2.444 8 V HA 0.458 4.579 4.120 0.001 0.000 0.294 8 V C 0.344 176.513 176.094 0.125 0.000 1.022 8 V CA -0.611 61.722 62.300 0.055 0.000 0.850 8 V CB 2.107 33.953 31.823 0.040 0.000 0.992 8 V HN 0.986 nan 8.190 nan 0.000 0.426 9 T N 0.628 115.240 114.554 0.097 0.000 2.910 9 T HA 0.541 4.892 4.350 0.001 0.000 0.293 9 T C 1.007 175.861 174.700 0.258 0.000 1.015 9 T CA 0.348 62.565 62.100 0.194 0.000 1.094 9 T CB 1.336 70.169 68.868 -0.057 0.000 0.968 9 T HN 2.014 nan 8.240 nan 0.000 0.521 10 G N 1.110 110.184 108.800 0.456 0.000 2.338 10 G HA2 -0.033 3.927 3.960 0.001 0.000 0.296 10 G HA3 -0.033 3.927 3.960 0.001 0.000 0.296 10 G C 0.696 175.682 174.900 0.145 0.000 1.040 10 G CA 0.025 45.272 45.100 0.245 0.000 1.004 10 G HN 1.531 nan 8.290 nan 0.000 0.509 11 A N -0.953 121.951 122.820 0.140 0.000 2.275 11 A HA 0.688 5.008 4.320 0.001 0.000 0.212 11 A C 2.408 180.021 177.584 0.048 0.000 1.201 11 A CA 1.331 53.419 52.037 0.086 0.000 0.843 11 A CB -0.103 18.954 19.000 0.096 0.000 0.873 11 A HN 1.725 nan 8.150 nan 0.000 0.492 12 A N -0.231 122.616 122.820 0.045 0.000 2.014 12 A HA 0.166 4.486 4.320 0.001 0.000 0.218 12 A C 1.026 178.604 177.584 -0.010 0.000 1.163 12 A CA 1.035 53.069 52.037 -0.005 0.000 0.652 12 A CB 0.044 19.026 19.000 -0.029 0.000 0.808 12 A HN 0.434 nan 8.150 nan 0.000 0.449 13 K N -2.470 117.935 120.400 0.009 0.000 2.480 13 K HA 0.614 4.934 4.320 0.001 0.000 0.258 13 K C 0.086 176.688 176.600 0.003 0.000 0.990 13 K CA -0.938 55.350 56.287 0.002 0.000 0.857 13 K CB 2.097 34.601 32.500 0.006 0.000 1.384 13 K HN 0.279 nan 8.250 nan 0.000 0.446 14 R N -0.345 120.151 120.500 -0.007 0.000 3.974 14 R HA -0.309 4.031 4.340 0.001 0.000 0.376 14 R C 1.384 177.675 176.300 -0.015 0.000 0.241 14 R CA 1.460 57.552 56.100 -0.015 0.000 1.218 14 R CB -1.555 28.735 30.300 -0.018 0.000 1.032 14 R HN 0.618 nan 8.270 nan 0.000 0.547 15 I N 0.455 121.012 120.570 -0.021 0.000 2.179 15 I HA -0.195 3.976 4.170 0.001 0.000 0.242 15 I C 2.499 178.610 176.117 -0.009 0.000 1.088 15 I CA 1.914 63.201 61.300 -0.022 0.000 1.357 15 I CB -0.642 37.337 38.000 -0.035 0.000 1.051 15 I HN 0.771 nan 8.210 nan 0.000 0.409 16 G N 0.467 109.269 108.800 0.004 0.000 2.422 16 G HA2 -0.272 3.688 3.960 0.001 0.000 0.218 16 G HA3 -0.272 3.688 3.960 0.001 0.000 0.218 16 G C 1.793 176.703 174.900 0.016 0.000 1.146 16 G CA 0.603 45.714 45.100 0.018 0.000 0.769 16 G HN 0.278 nan 8.290 nan 0.000 0.547 17 R N 0.476 120.982 120.500 0.010 0.000 2.073 17 R HA 0.025 4.365 4.340 0.001 0.000 0.234 17 R C 2.872 179.171 176.300 -0.002 0.000 1.134 17 R CA 1.445 57.547 56.100 0.003 0.000 0.952 17 R CB -0.388 29.909 30.300 -0.006 0.000 0.850 17 R HN 0.280 nan 8.270 nan 0.000 0.433 18 A N 0.983 123.801 122.820 -0.004 0.000 1.933 18 A HA -0.123 4.197 4.320 0.001 0.000 0.218 18 A C 2.129 179.712 177.584 -0.002 0.000 1.175 18 A CA 1.288 53.322 52.037 -0.004 0.000 0.628 18 A CB -0.450 18.546 19.000 -0.008 0.000 0.814 18 A HN 0.360 nan 8.150 nan 0.000 0.444 19 I N -0.234 120.332 120.570 -0.007 0.000 2.179 19 I HA -0.292 3.879 4.170 0.001 0.000 0.242 19 I C 3.004 179.112 176.117 -0.014 0.000 1.088 19 I CA 1.102 62.393 61.300 -0.016 0.000 1.357 19 I CB -0.424 37.560 38.000 -0.026 0.000 1.051 19 I HN 0.352 nan 8.210 nan 0.000 0.409 20 A N 0.574 123.394 122.820 0.001 0.000 1.865 20 A HA -0.180 4.141 4.320 0.001 0.000 0.217 20 A C 2.450 180.058 177.584 0.041 0.000 1.191 20 A CA 2.053 54.100 52.037 0.017 0.000 0.623 20 A CB -1.125 17.890 19.000 0.024 0.000 0.826 20 A HN 0.236 nan 8.150 nan 0.000 0.444 21 V N 0.027 119.957 119.914 0.026 0.000 2.332 21 V HA -0.299 3.822 4.120 0.001 0.000 0.248 21 V C 2.558 178.699 176.094 0.079 0.000 1.055 21 V CA 2.532 64.857 62.300 0.041 0.000 1.038 21 V CB -0.630 31.201 31.823 0.014 0.000 0.651 21 V HN 0.625 nan 8.190 nan 0.000 0.450 22 K N -0.564 119.864 120.400 0.047 0.000 2.103 22 K HA -0.037 4.283 4.320 0.001 0.000 0.204 22 K C 2.139 178.774 176.600 0.059 0.000 1.052 22 K CA 0.982 57.297 56.287 0.047 0.000 0.945 22 K CB -0.131 32.384 32.500 0.024 0.000 0.722 22 K HN 0.363 nan 8.250 nan 0.000 0.443 23 L N 0.186 121.425 121.223 0.027 0.000 2.042 23 L HA -0.251 4.089 4.340 0.001 0.000 0.210 23 L C 2.720 179.689 176.870 0.164 0.000 1.076 23 L CA 1.380 56.226 54.840 0.010 0.000 0.749 23 L CB -0.635 41.317 42.059 -0.179 0.000 0.893 23 L HN 0.416 nan 8.230 nan 0.000 0.432 24 H N 0.407 119.508 119.070 0.053 0.000 2.321 24 H HA -0.177 4.379 4.556 0.001 0.000 0.300 24 H C 2.166 177.522 175.328 0.048 0.000 1.087 24 H CA 1.874 57.954 56.048 0.052 0.000 1.319 24 H CB 0.188 29.963 29.762 0.022 0.000 1.379 24 H HN 0.442 nan 8.280 nan 0.000 0.501 25 Q N -0.477 119.403 119.800 0.133 0.000 2.234 25 Q HA -0.090 4.250 4.340 0.001 0.000 0.206 25 Q C 1.949 177.961 176.000 0.020 0.000 0.980 25 Q CA 1.770 57.611 55.803 0.064 0.000 0.869 25 Q CB 0.117 28.902 28.738 0.078 0.000 0.912 25 Q HN 0.388 nan 8.270 nan 0.000 0.436 26 T N -1.269 113.320 114.554 0.059 0.000 3.085 26 T HA 0.081 4.432 4.350 0.001 0.000 0.263 26 T C 1.130 175.833 174.700 0.005 0.000 1.127 26 T CA 0.904 63.048 62.100 0.073 0.000 1.103 26 T CB 0.246 69.216 68.868 0.171 0.000 0.921 26 T HN 0.606 nan 8.240 nan 0.000 0.510 27 G N 0.059 108.818 108.800 -0.069 0.000 2.192 27 G HA2 -0.182 3.778 3.960 0.001 0.000 0.193 27 G HA3 -0.182 3.778 3.960 0.001 0.000 0.193 27 G C -0.111 174.628 174.900 -0.268 0.000 0.999 27 G CA -0.752 44.229 45.100 -0.199 0.000 0.659 27 G HN 0.474 nan 8.290 nan 0.000 0.503 28 Y N 1.355 121.540 120.300 -0.191 0.000 2.336 28 Y HA 0.581 5.131 4.550 0.001 0.000 0.331 28 Y C 1.497 177.243 175.900 -0.256 0.000 1.211 28 Y CA -0.106 57.881 58.100 -0.188 0.000 1.346 28 Y CB 0.535 38.931 38.460 -0.108 0.000 1.271 28 Y HN 0.107 nan 8.280 nan 0.000 0.538 29 R N 1.250 121.615 120.500 -0.224 0.000 2.459 29 R HA 0.602 4.943 4.340 0.001 0.000 0.281 29 R C -1.314 174.787 176.300 -0.332 0.000 1.050 29 R CA -0.700 55.095 56.100 -0.508 0.000 1.055 29 R CB 0.983 30.520 30.300 -1.272 0.000 1.045 29 R HN 0.362 nan 8.270 nan 0.000 0.495 30 V N 2.913 122.760 119.914 -0.111 0.000 2.588 30 V HA 0.240 4.361 4.120 0.001 0.000 0.304 30 V C -0.352 175.947 176.094 0.342 0.000 1.042 30 V CA -0.942 61.438 62.300 0.134 0.000 0.877 30 V CB 2.124 34.027 31.823 0.133 0.000 0.996 30 V HN 0.451 nan 8.190 nan 0.000 0.425 31 V N 5.997 126.113 119.914 0.338 0.000 2.385 31 V HA 0.370 4.490 4.120 0.001 0.000 0.269 31 V C 0.160 176.376 176.094 0.203 0.000 1.043 31 V CA -0.131 62.337 62.300 0.281 0.000 0.906 31 V CB 1.124 33.091 31.823 0.240 0.000 0.995 31 V HN 0.683 nan 8.190 nan 0.000 0.467 32 I N 5.907 126.589 120.570 0.187 0.000 2.241 32 I HA 0.197 4.368 4.170 0.001 0.000 0.294 32 I C 0.685 176.933 176.117 0.218 0.000 1.145 32 I CA -0.168 61.230 61.300 0.163 0.000 1.261 32 I CB -0.108 37.956 38.000 0.107 0.000 1.475 32 I HN 0.667 nan 8.210 nan 0.000 0.533 33 H N 7.731 126.894 119.070 0.155 0.000 2.732 33 H HA 0.194 4.750 4.556 0.001 0.000 0.351 33 H C -1.375 174.092 175.328 0.233 0.000 1.090 33 H CA 0.227 56.363 56.048 0.147 0.000 1.431 33 H CB 0.948 30.751 29.762 0.068 0.000 1.447 33 H HN 0.525 nan 8.280 nan 0.000 0.582 34 Y N 2.020 121.714 120.300 -1.010 0.000 2.638 34 Y HA 0.261 4.811 4.550 0.001 0.000 0.335 34 Y C 0.056 175.673 175.900 -0.473 0.000 1.155 34 Y CA -0.963 56.786 58.100 -0.586 0.000 1.046 34 Y CB 0.899 39.231 38.460 -0.213 0.000 1.303 34 Y HN 0.706 nan 8.280 nan 0.000 0.460 35 H N 0.598 119.538 119.070 -0.218 0.000 2.398 35 H HA 0.322 4.879 4.556 0.001 0.000 0.279 35 H C -0.053 175.298 175.328 0.039 0.000 1.114 35 H CA 0.658 56.628 56.048 -0.130 0.000 1.609 35 H CB 0.592 30.370 29.762 0.026 0.000 1.460 35 H HN 0.861 nan 8.280 nan 0.000 0.608 36 N N -0.066 118.572 118.700 -0.104 0.000 2.356 36 N HA 0.033 4.773 4.740 0.001 0.000 0.178 36 N C -0.033 175.517 175.510 0.067 0.000 1.075 36 N CA 0.042 53.025 53.050 -0.111 0.000 0.889 36 N CB 0.656 39.039 38.487 -0.172 0.000 0.999 36 N HN -0.016 nan 8.380 nan 0.000 0.464 37 S N 0.853 116.638 115.700 0.143 0.000 3.812 37 S HA 0.290 4.761 4.470 0.001 0.000 0.195 37 S C 1.185 175.656 174.600 -0.214 0.000 1.460 37 S CA -0.455 57.747 58.200 0.003 0.000 1.052 37 S CB 0.344 63.548 63.200 0.005 0.000 1.385 37 S HN 0.341 nan 8.310 nan 0.000 0.490 38 A N 1.869 124.560 122.820 -0.215 0.000 1.898 38 A HA -0.107 4.213 4.320 0.001 0.000 0.216 38 A C 2.053 179.392 177.584 -0.408 0.000 1.181 38 A CA 1.085 52.801 52.037 -0.535 0.000 0.620 38 A CB -0.267 18.681 19.000 -0.087 0.000 0.819 38 A HN 0.582 nan 8.150 nan 0.000 0.442 39 E N -0.371 119.703 120.200 -0.210 0.000 2.051 39 E HA -0.121 4.229 4.350 0.001 0.000 0.192 39 E C 2.360 178.867 176.600 -0.156 0.000 0.991 39 E CA 0.936 57.247 56.400 -0.149 0.000 0.799 39 E CB -0.269 29.377 29.700 -0.089 0.000 0.748 39 E HN 0.599 nan 8.360 nan 0.000 0.449 40 A N 1.439 124.168 122.820 -0.152 0.000 1.933 40 A HA -0.139 4.181 4.320 0.001 0.000 0.218 40 A C 2.357 179.842 177.584 -0.164 0.000 1.175 40 A CA 1.748 53.708 52.037 -0.127 0.000 0.628 40 A CB -0.576 18.370 19.000 -0.090 0.000 0.814 40 A HN 0.304 nan 8.150 nan 0.000 0.444 41 A N -0.549 122.101 122.820 -0.284 0.000 1.858 41 A HA -0.011 4.309 4.320 0.001 0.000 0.216 41 A C 2.226 179.676 177.584 -0.223 0.000 1.190 41 A CA 1.822 53.673 52.037 -0.309 0.000 0.617 41 A CB -1.029 17.561 19.000 -0.684 0.000 0.827 41 A HN 0.414 nan 8.150 nan 0.000 0.443 42 V N -0.407 119.355 119.914 -0.254 0.000 2.343 42 V HA -0.215 3.906 4.120 0.001 0.000 0.247 42 V C 2.788 178.823 176.094 -0.097 0.000 1.051 42 V CA 2.278 64.491 62.300 -0.145 0.000 1.036 42 V CB -0.794 30.948 31.823 -0.135 0.000 0.654 42 V HN 0.640 nan 8.190 nan 0.000 0.451 43 S N -0.227 115.412 115.700 -0.102 0.000 2.370 43 S HA -0.197 4.273 4.470 0.001 0.000 0.226 43 S C 1.926 176.485 174.600 -0.068 0.000 1.033 43 S CA 2.013 60.169 58.200 -0.074 0.000 1.011 43 S CB -0.332 62.826 63.200 -0.070 0.000 0.852 43 S HN 0.450 nan 8.310 nan 0.000 0.457 44 L N 1.805 122.982 121.223 -0.076 0.000 2.056 44 L HA 0.139 4.479 4.340 0.001 0.000 0.207 44 L C 2.427 179.251 176.870 -0.076 0.000 1.078 44 L CA 2.125 56.922 54.840 -0.071 0.000 0.749 44 L CB -1.262 40.759 42.059 -0.063 0.000 0.901 44 L HN 0.289 nan 8.230 nan 0.000 0.433 45 A N -0.682 122.103 122.820 -0.059 0.000 1.908 45 A HA -0.312 4.008 4.320 0.001 0.000 0.218 45 A C 2.095 179.654 177.584 -0.042 0.000 1.181 45 A CA 2.050 54.065 52.037 -0.036 0.000 0.627 45 A CB -1.109 17.888 19.000 -0.004 0.000 0.818 45 A HN 0.610 nan 8.150 nan 0.000 0.445 46 D N -0.821 119.554 120.400 -0.041 0.000 2.117 46 D HA -0.195 4.445 4.640 0.001 0.000 0.197 46 D C 1.967 178.242 176.300 -0.041 0.000 0.987 46 D CA 1.530 55.511 54.000 -0.032 0.000 0.829 46 D CB -0.171 40.612 40.800 -0.030 0.000 0.961 46 D HN 0.632 nan 8.370 nan 0.000 0.460 47 E N -0.243 119.922 120.200 -0.058 0.000 2.058 47 E HA -0.186 4.165 4.350 0.001 0.000 0.194 47 E C 2.245 178.786 176.600 -0.098 0.000 0.997 47 E CA 0.955 57.317 56.400 -0.064 0.000 0.801 47 E CB -0.145 29.515 29.700 -0.066 0.000 0.746 47 E HN 0.372 nan 8.360 nan 0.000 0.450 48 L N 0.802 121.916 121.223 -0.182 0.000 2.056 48 L HA -0.149 4.192 4.340 0.001 0.000 0.207 48 L C 2.347 179.123 176.870 -0.157 0.000 1.078 48 L CA 0.793 55.397 54.840 -0.393 0.000 0.749 48 L CB -0.576 41.059 42.059 -0.706 0.000 0.901 48 L HN 0.166 nan 8.230 nan 0.000 0.433 49 N N 0.233 118.901 118.700 -0.053 0.000 2.309 49 N HA -0.170 4.571 4.740 0.001 0.000 0.182 49 N C 1.782 177.314 175.510 0.037 0.000 1.018 49 N CA 0.894 53.965 53.050 0.034 0.000 0.876 49 N CB -0.098 38.412 38.487 0.039 0.000 0.972 49 N HN 0.299 nan 8.380 nan 0.000 0.434 50 K N 1.117 121.525 120.400 0.012 0.000 2.097 50 K HA -0.101 4.220 4.320 0.001 0.000 0.205 50 K C 1.187 177.809 176.600 0.035 0.000 1.050 50 K CA 0.949 57.246 56.287 0.017 0.000 0.938 50 K CB 0.292 32.793 32.500 0.002 0.000 0.718 50 K HN 0.057 nan 8.250 nan 0.000 0.442 51 E N 0.501 120.733 120.200 0.053 0.000 2.046 51 E HA -0.050 4.300 4.350 0.001 0.000 0.190 51 E C 0.275 176.941 176.600 0.110 0.000 0.982 51 E CA 1.045 57.502 56.400 0.096 0.000 0.800 51 E CB 0.198 29.992 29.700 0.156 0.000 0.756 51 E HN 0.219 nan 8.360 nan 0.000 0.449 52 R N 0.091 120.682 120.500 0.151 0.000 2.510 52 R HA 0.297 4.638 4.340 0.001 0.000 0.294 52 R C -0.654 175.710 176.300 0.108 0.000 1.056 52 R CA -0.275 55.887 56.100 0.103 0.000 0.918 52 R CB 2.022 32.361 30.300 0.065 0.000 1.187 52 R HN -0.127 nan 8.270 nan 0.000 0.437 53 S N 2.235 117.979 115.700 0.072 0.000 2.558 53 S HA -0.010 4.460 4.470 0.001 0.000 0.288 53 S C 0.543 175.199 174.600 0.094 0.000 1.318 53 S CA 0.234 58.477 58.200 0.073 0.000 1.056 53 S CB 0.120 63.351 63.200 0.052 0.000 0.853 53 S HN 0.771 nan 8.310 nan 0.000 0.505 54 N N 1.369 120.139 118.700 0.116 0.000 2.754 54 N HA -0.135 4.605 4.740 0.001 0.000 0.248 54 N C 0.433 176.093 175.510 0.250 0.000 1.093 54 N CA 1.288 54.440 53.050 0.169 0.000 0.699 54 N CB -1.999 36.570 38.487 0.136 0.000 1.016 54 N HN 0.828 nan 8.380 nan 0.000 0.552 55 T N -4.106 110.582 114.554 0.224 0.000 3.084 55 T HA 0.633 4.984 4.350 0.001 0.000 0.270 55 T C 0.321 175.151 174.700 0.217 0.000 1.008 55 T CA 0.377 62.572 62.100 0.158 0.000 0.900 55 T CB 0.855 69.823 68.868 0.168 0.000 1.084 55 T HN 0.523 nan 8.240 nan 0.000 0.538 56 A N 1.123 124.146 122.820 0.338 0.000 2.517 56 A HA 0.776 5.097 4.320 0.001 0.000 0.297 56 A C -0.774 176.981 177.584 0.286 0.000 1.050 56 A CA -0.695 51.527 52.037 0.308 0.000 0.694 56 A CB 1.702 20.761 19.000 0.099 0.000 1.277 56 A HN 1.033 nan 8.150 nan 0.000 0.400 57 V N 0.075 120.154 119.914 0.275 0.000 3.078 57 V HA 0.937 5.058 4.120 0.001 0.000 0.311 57 V C -0.018 176.156 176.094 0.133 0.000 1.138 57 V CA -0.488 61.890 62.300 0.130 0.000 1.007 57 V CB 1.158 32.985 31.823 0.007 0.000 1.045 57 V HN 1.833 nan 8.190 nan 0.000 0.432 58 V N -0.324 119.659 119.914 0.115 0.000 2.834 58 V HA 0.876 4.996 4.120 0.001 0.000 0.313 58 V C -0.048 176.164 176.094 0.197 0.000 1.060 58 V CA -0.378 62.031 62.300 0.181 0.000 0.989 58 V CB 1.254 33.185 31.823 0.179 0.000 1.041 58 V HN 1.584 nan 8.190 nan 0.000 0.459 59 C N 4.298 123.735 119.300 0.229 0.000 2.599 59 C HA 0.463 4.924 4.460 0.001 0.000 0.354 59 C C -0.573 174.353 174.990 -0.105 0.000 1.092 59 C CA -0.304 58.780 59.018 0.110 0.000 1.280 59 C CB 0.990 28.810 27.740 0.133 0.000 1.829 59 C HN 1.106 nan 8.230 nan 0.000 0.454 60 Q N 3.291 122.920 119.800 -0.285 0.000 2.243 60 Q HA 0.729 5.069 4.340 0.001 0.000 0.252 60 Q C -0.572 175.295 176.000 -0.222 0.000 0.909 60 Q CA 0.223 55.599 55.803 -0.711 0.000 0.922 60 Q CB 1.779 30.140 28.738 -0.628 0.000 1.215 60 Q HN 1.060 nan 8.270 nan 0.000 0.427 61 A N 3.614 126.370 122.820 -0.108 0.000 2.577 61 A HA 0.289 4.609 4.320 0.001 0.000 0.297 61 A C -1.529 176.139 177.584 0.140 0.000 1.060 61 A CA -0.785 51.309 52.037 0.095 0.000 0.697 61 A CB 1.306 20.387 19.000 0.135 0.000 1.281 61 A HN 0.674 nan 8.150 nan 0.000 0.402 62 D N 1.631 122.040 120.400 0.016 0.000 2.312 62 D HA 0.408 5.049 4.640 0.001 0.000 0.252 62 D C 0.403 176.613 176.300 -0.150 0.000 1.150 62 D CA 0.001 53.849 54.000 -0.254 0.000 0.870 62 D CB 0.803 41.513 40.800 -0.150 0.000 1.153 62 D HN 0.394 nan 8.370 nan 0.000 0.457 63 L N 2.853 123.968 121.223 -0.180 0.000 2.700 63 L HA 0.132 4.472 4.340 0.001 0.000 0.234 63 L C 0.729 177.556 176.870 -0.071 0.000 1.156 63 L CA -0.154 54.624 54.840 -0.104 0.000 0.946 63 L CB -0.008 41.990 42.059 -0.101 0.000 1.216 63 L HN 0.277 nan 8.230 nan 0.000 0.493 64 T N 0.783 115.287 114.554 -0.084 0.000 2.946 64 T HA -0.094 4.257 4.350 0.001 0.000 0.311 64 T C 0.533 175.225 174.700 -0.013 0.000 1.063 64 T CA 0.096 62.178 62.100 -0.030 0.000 1.139 64 T CB 0.372 69.231 68.868 -0.016 0.000 0.994 64 T HN 0.269 nan 8.240 nan 0.000 0.547 65 N N 1.615 120.316 118.700 0.002 0.000 2.458 65 N HA 0.178 4.919 4.740 0.001 0.000 0.258 65 N C -0.179 175.337 175.510 0.009 0.000 1.219 65 N CA 0.026 53.081 53.050 0.008 0.000 0.902 65 N CB 0.336 38.828 38.487 0.009 0.000 1.076 65 N HN 0.809 nan 8.380 nan 0.000 0.455 66 S N 2.317 118.023 115.700 0.010 0.000 2.656 66 S HA 0.189 4.659 4.470 0.001 0.000 0.265 66 S C 0.056 174.664 174.600 0.013 0.000 1.132 66 S CA -0.902 57.304 58.200 0.011 0.000 0.819 66 S CB 0.611 63.816 63.200 0.010 0.000 1.119 66 S HN 0.559 nan 8.310 nan 0.000 0.476 67 N N 0.554 119.262 118.700 0.012 0.000 2.453 67 N HA -0.025 4.715 4.740 0.001 0.000 0.183 67 N C 1.644 177.161 175.510 0.012 0.000 1.041 67 N CA 1.431 54.489 53.050 0.013 0.000 0.900 67 N CB -0.429 38.064 38.487 0.010 0.000 0.961 67 N HN 0.813 nan 8.380 nan 0.000 0.443 68 V N -2.198 117.721 119.914 0.009 0.000 3.647 68 V HA 0.180 4.301 4.120 0.001 0.000 0.279 68 V C 1.882 177.979 176.094 0.004 0.000 1.314 68 V CA 0.026 62.330 62.300 0.007 0.000 1.125 68 V CB -0.473 31.354 31.823 0.006 0.000 0.907 68 V HN -0.036 nan 8.190 nan 0.000 0.434 69 L N 1.691 122.918 121.223 0.007 0.000 2.042 69 L HA 0.061 4.401 4.340 0.001 0.000 0.210 69 L C -0.050 176.821 176.870 0.002 0.000 1.076 69 L CA 2.567 57.409 54.840 0.003 0.000 0.749 69 L CB -1.551 40.512 42.059 0.008 0.000 0.893 69 L HN 0.280 nan 8.230 nan 0.000 0.432 70 P HA -0.179 nan 4.420 nan 0.000 0.215 70 P C 1.613 178.907 177.300 -0.011 0.000 1.157 70 P CA 2.157 65.257 63.100 0.001 0.000 0.868 70 P CB -0.246 31.461 31.700 0.012 0.000 0.788 71 A N -0.552 122.265 122.820 -0.006 0.000 1.908 71 A HA -0.206 4.115 4.320 0.001 0.000 0.218 71 A C 2.373 179.953 177.584 -0.008 0.000 1.181 71 A CA 2.386 54.418 52.037 -0.008 0.000 0.627 71 A CB -1.633 17.364 19.000 -0.004 0.000 0.818 71 A HN 0.148 nan 8.150 nan 0.000 0.445 72 S N -0.987 114.709 115.700 -0.007 0.000 2.382 72 S HA -0.189 4.281 4.470 0.001 0.000 0.228 72 S C 1.940 176.531 174.600 -0.016 0.000 1.027 72 S CA 1.382 59.578 58.200 -0.008 0.000 0.991 72 S CB -0.684 62.509 63.200 -0.011 0.000 0.823 72 S HN 0.726 nan 8.310 nan 0.000 0.469 73 C N 1.354 120.639 119.300 -0.026 0.000 2.453 73 C HA -0.026 4.435 4.460 0.001 0.000 0.277 73 C C 2.700 177.682 174.990 -0.014 0.000 1.262 73 C CA 0.556 59.553 59.018 -0.034 0.000 1.718 73 C CB -1.161 26.552 27.740 -0.044 0.000 2.031 73 C HN 0.684 nan 8.230 nan 0.000 0.480 74 E N 1.008 121.198 120.200 -0.016 0.000 2.097 74 E HA -0.300 4.051 4.350 0.001 0.000 0.196 74 E C 2.005 178.611 176.600 0.010 0.000 1.000 74 E CA 1.726 58.120 56.400 -0.010 0.000 0.804 74 E CB -0.130 29.555 29.700 -0.025 0.000 0.740 74 E HN 0.568 nan 8.360 nan 0.000 0.454 75 E N 0.646 120.852 120.200 0.009 0.000 2.106 75 E HA -0.147 4.203 4.350 0.001 0.000 0.192 75 E C 1.867 178.492 176.600 0.042 0.000 0.984 75 E CA 1.134 57.547 56.400 0.021 0.000 0.806 75 E CB -0.251 29.457 29.700 0.014 0.000 0.750 75 E HN 0.428 nan 8.360 nan 0.000 0.458 76 I N 0.245 120.840 120.570 0.041 0.000 2.179 76 I HA -0.251 3.920 4.170 0.001 0.000 0.242 76 I C 1.895 178.072 176.117 0.100 0.000 1.088 76 I CA 0.639 61.977 61.300 0.063 0.000 1.357 76 I CB -0.270 37.743 38.000 0.022 0.000 1.051 76 I HN 0.179 nan 8.210 nan 0.000 0.409 77 I N 0.780 121.419 120.570 0.114 0.000 2.252 77 I HA -0.236 3.934 4.170 0.001 0.000 0.245 77 I C 2.178 178.455 176.117 0.268 0.000 1.102 77 I CA 1.489 62.909 61.300 0.200 0.000 1.385 77 I CB -1.634 36.484 38.000 0.197 0.000 1.064 77 I HN 0.297 nan 8.210 nan 0.000 0.414 78 N N 0.937 119.736 118.700 0.164 0.000 2.149 78 N HA -0.130 4.610 4.740 0.001 0.000 0.188 78 N C 2.016 177.614 175.510 0.146 0.000 1.019 78 N CA 1.329 54.466 53.050 0.145 0.000 0.857 78 N CB -0.311 38.204 38.487 0.046 0.000 0.997 78 N HN 0.226 nan 8.380 nan 0.000 0.426 79 S N -0.233 115.525 115.700 0.096 0.000 2.402 79 S HA -0.106 4.365 4.470 0.001 0.000 0.229 79 S C 2.214 176.812 174.600 -0.004 0.000 1.021 79 S CA 0.587 58.810 58.200 0.039 0.000 0.974 79 S CB -0.427 62.797 63.200 0.040 0.000 0.800 79 S HN 0.521 nan 8.310 nan 0.000 0.484 80 C N 0.900 120.237 119.300 0.062 0.000 2.453 80 C HA -0.037 4.423 4.460 0.001 0.000 0.277 80 C C 2.226 177.183 174.990 -0.056 0.000 1.262 80 C CA 0.531 59.568 59.018 0.032 0.000 1.718 80 C CB -1.622 26.164 27.740 0.078 0.000 2.031 80 C HN 0.582 nan 8.230 nan 0.000 0.480 81 F N 0.802 120.762 119.950 0.018 0.000 2.171 81 F HA -0.035 4.492 4.527 0.001 0.000 0.300 81 F C 2.630 178.406 175.800 -0.040 0.000 1.090 81 F CA 1.921 59.923 58.000 0.003 0.000 1.293 81 F CB -0.546 38.447 39.000 -0.012 0.000 1.013 81 F HN 0.180 nan 8.300 nan 0.000 0.486 82 R N 0.291 120.847 120.500 0.092 0.000 2.073 82 R HA -0.134 4.207 4.340 0.001 0.000 0.234 82 R C 2.336 178.567 176.300 -0.116 0.000 1.134 82 R CA 1.394 57.494 56.100 -0.001 0.000 0.952 82 R CB -0.468 29.820 30.300 -0.020 0.000 0.850 82 R HN 0.242 nan 8.270 nan 0.000 0.433 83 A N -0.518 122.117 122.820 -0.309 0.000 1.897 83 A HA -0.052 4.268 4.320 0.001 0.000 0.215 83 A C 1.312 178.563 177.584 -0.555 0.000 1.181 83 A CA 1.082 52.726 52.037 -0.655 0.000 0.620 83 A CB -0.118 18.101 19.000 -1.302 0.000 0.821 83 A HN 0.393 nan 8.150 nan 0.000 0.443 84 F N -2.232 117.717 119.950 -0.002 0.000 2.767 84 F HA 0.410 4.938 4.527 0.001 0.000 0.323 84 F C 1.707 177.479 175.800 -0.046 0.000 1.091 84 F CA -0.208 57.775 58.000 -0.028 0.000 1.192 84 F CB -0.021 38.950 39.000 -0.048 0.000 1.056 84 F HN 0.350 nan 8.300 nan 0.000 0.571 85 G N 1.634 110.491 108.800 0.096 0.000 2.162 85 G HA2 -0.281 3.679 3.960 0.001 0.000 0.260 85 G HA3 -0.281 3.679 3.960 0.001 0.000 0.260 85 G C 0.305 175.231 174.900 0.043 0.000 0.976 85 G CA 0.318 45.485 45.100 0.111 0.000 0.655 85 G HN 0.595 nan 8.290 nan 0.000 0.533 86 R N -2.438 117.888 120.500 -0.290 0.000 2.728 86 R HA 0.635 4.976 4.340 0.001 0.000 0.274 86 R C -1.529 174.278 176.300 -0.821 0.000 1.032 86 R CA -0.444 55.344 56.100 -0.520 0.000 0.866 86 R CB 0.781 30.993 30.300 -0.147 0.000 1.263 86 R HN 0.782 nan 8.270 nan 0.000 0.475 87 C N 1.923 120.786 119.300 -0.729 0.000 2.781 87 C HA 0.398 4.858 4.460 0.001 0.000 0.348 87 C C -0.353 174.605 174.990 -0.053 0.000 1.051 87 C CA -0.339 58.467 59.018 -0.355 0.000 1.347 87 C CB 0.355 27.837 27.740 -0.431 0.000 1.846 87 C HN 1.021 nan 8.230 nan 0.000 0.473 88 D N 2.080 122.560 120.400 0.133 0.000 2.277 88 D HA 0.191 4.832 4.640 0.001 0.000 0.209 88 D C 0.121 176.672 176.300 0.417 0.000 0.970 88 D CA 0.791 54.939 54.000 0.246 0.000 0.874 88 D CB 0.513 41.434 40.800 0.201 0.000 0.982 88 D HN 0.378 nan 8.370 nan 0.000 0.504 89 V N 1.275 121.386 119.914 0.328 0.000 2.638 89 V HA 0.401 4.522 4.120 0.001 0.000 0.306 89 V C -1.415 174.667 176.094 -0.020 0.000 1.052 89 V CA -0.985 61.361 62.300 0.076 0.000 0.885 89 V CB 2.516 34.281 31.823 -0.098 0.000 0.999 89 V HN -0.037 nan 8.190 nan 0.000 0.424 90 L N 6.353 127.393 121.223 -0.305 0.000 2.333 90 L HA 0.776 5.117 4.340 0.001 0.000 0.280 90 L C -0.830 175.904 176.870 -0.226 0.000 1.004 90 L CA -0.100 54.576 54.840 -0.274 0.000 0.820 90 L CB 1.905 43.669 42.059 -0.491 0.000 1.247 90 L HN 0.427 nan 8.230 nan 0.000 0.416 91 V N 5.085 124.918 119.914 -0.134 0.000 2.334 91 V HA 0.447 4.568 4.120 0.001 0.000 0.281 91 V C -0.237 175.812 176.094 -0.076 0.000 1.016 91 V CA -0.713 61.522 62.300 -0.108 0.000 0.832 91 V CB 1.151 32.922 31.823 -0.087 0.000 0.999 91 V HN 0.711 nan 8.190 nan 0.000 0.439 92 N N 4.010 122.661 118.700 -0.082 0.000 2.555 92 N HA 0.130 4.870 4.740 0.001 0.000 0.244 92 N C 0.663 176.154 175.510 -0.033 0.000 1.114 92 N CA 0.116 53.130 53.050 -0.060 0.000 0.963 92 N CB 1.019 39.467 38.487 -0.065 0.000 1.276 92 N HN 0.804 nan 8.380 nan 0.000 0.510 93 N N 1.380 120.074 118.700 -0.010 0.000 2.516 93 N HA 0.072 4.812 4.740 0.001 0.000 0.197 93 N C 0.183 175.716 175.510 0.037 0.000 1.064 93 N CA -0.176 52.880 53.050 0.010 0.000 0.866 93 N CB 0.265 38.761 38.487 0.015 0.000 1.255 93 N HN 0.372 nan 8.380 nan 0.000 0.447 94 A N 0.333 123.189 122.820 0.060 0.000 2.565 94 A HA 0.387 4.707 4.320 0.001 0.000 0.237 94 A C 0.023 177.656 177.584 0.082 0.000 1.053 94 A CA 0.525 52.619 52.037 0.096 0.000 0.755 94 A CB -0.151 18.928 19.000 0.131 0.000 0.980 94 A HN 0.305 nan 8.150 nan 0.000 0.506 95 S N 0.880 116.647 115.700 0.111 0.000 2.592 95 S HA 0.583 5.054 4.470 0.001 0.000 0.275 95 S C -0.519 174.189 174.600 0.181 0.000 1.169 95 S CA 0.052 58.337 58.200 0.140 0.000 0.958 95 S CB 0.887 64.180 63.200 0.154 0.000 1.095 95 S HN 1.992 nan 8.310 nan 0.000 0.471 96 A N 3.484 126.416 122.820 0.186 0.000 2.327 96 A HA 0.814 5.135 4.320 0.001 0.000 0.283 96 A C -0.835 176.889 177.584 0.233 0.000 1.127 96 A CA -0.331 51.825 52.037 0.198 0.000 0.810 96 A CB 0.143 19.226 19.000 0.138 0.000 1.066 96 A HN 1.277 nan 8.150 nan 0.000 0.492 97 F N 3.806 123.762 119.950 0.010 0.000 2.915 97 F HA 0.567 5.094 4.527 0.000 0.000 0.350 97 F C -1.490 174.373 175.800 0.104 0.000 1.248 97 F CA -0.575 57.384 58.000 -0.068 0.000 1.084 97 F CB 1.036 39.933 39.000 -0.171 0.000 1.391 97 F HN 0.730 nan 8.300 nan 0.000 0.548 98 Y N 3.977 124.072 120.300 -0.341 0.000 2.662 98 Y HA 0.731 5.282 4.550 0.001 0.000 0.334 98 Y C -3.271 172.087 175.900 -0.904 0.000 1.185 98 Y CA -3.051 54.772 58.100 -0.461 0.000 1.074 98 Y CB 0.473 38.812 38.460 -0.202 0.000 1.330 98 Y HN 0.235 nan 8.280 nan 0.000 0.458 99 P HA 0.248 nan 4.420 nan 0.000 0.274 99 P C -0.396 176.693 177.300 -0.352 0.000 1.231 99 P CA -0.090 62.353 63.100 -1.096 0.000 0.790 99 P CB 1.246 32.457 31.700 -0.816 0.000 0.951 100 T N -1.587 112.787 114.554 -0.301 0.000 3.296 100 T HA 0.387 4.737 4.350 0.001 0.000 0.333 100 T C -2.803 171.843 174.700 -0.090 0.000 1.280 100 T CA -2.131 59.905 62.100 -0.107 0.000 1.558 100 T CB -0.086 68.750 68.868 -0.053 0.000 0.929 100 T HN 0.102 nan 8.240 nan 0.000 0.596 101 P HA 0.220 nan 4.420 nan 0.000 0.266 101 P C 0.948 178.233 177.300 -0.024 0.000 1.195 101 P CA -0.458 62.614 63.100 -0.047 0.000 0.768 101 P CB 0.840 32.516 31.700 -0.040 0.000 0.838 102 L N 1.416 122.632 121.223 -0.011 0.000 2.179 102 L HA 0.013 4.354 4.340 0.001 0.000 0.208 102 L C 0.739 177.606 176.870 -0.004 0.000 1.096 102 L CA 0.880 55.717 54.840 -0.005 0.000 0.779 102 L CB -0.054 42.007 42.059 0.002 0.000 0.922 102 L HN 0.155 nan 8.230 nan 0.000 0.443 103 V N -0.559 119.353 119.914 -0.004 0.000 2.628 103 V HA 0.264 4.385 4.120 0.001 0.000 0.306 103 V C -0.144 175.946 176.094 -0.006 0.000 1.045 103 V CA -0.835 61.463 62.300 -0.003 0.000 0.905 103 V CB 1.893 33.716 31.823 0.001 0.000 0.997 103 V HN 0.129 nan 8.190 nan 0.000 0.436 114 K N 0.924 121.281 120.400 -0.072 0.000 2.237 114 K HA 0.475 4.796 4.320 0.001 0.000 0.270 114 K C 0.770 177.357 176.600 -0.021 0.000 1.015 114 K CA 0.136 56.395 56.287 -0.046 0.000 0.949 114 K CB 0.869 33.332 32.500 -0.063 0.000 0.976 114 K HN 0.706 nan 8.250 nan 0.000 0.472 115 T N -1.823 112.729 114.554 -0.004 0.000 2.860 115 T HA 0.035 4.385 4.350 0.001 0.000 0.299 115 T C 1.476 176.187 174.700 0.017 0.000 1.045 115 T CA -0.903 61.200 62.100 0.004 0.000 1.071 115 T CB 0.783 69.656 68.868 0.007 0.000 0.985 115 T HN 0.219 nan 8.240 nan 0.000 0.537 116 V N 2.039 121.962 119.914 0.015 0.000 2.407 116 V HA -0.151 3.970 4.120 0.001 0.000 0.248 116 V C 2.952 179.062 176.094 0.027 0.000 1.055 116 V CA 1.986 64.300 62.300 0.022 0.000 1.049 116 V CB -1.111 30.719 31.823 0.011 0.000 0.662 116 V HN 1.010 nan 8.190 nan 0.000 0.455 117 E N 1.633 121.845 120.200 0.020 0.000 2.110 117 E HA -0.269 4.081 4.350 0.001 0.000 0.193 117 E C 2.231 178.851 176.600 0.032 0.000 0.988 117 E CA 2.069 58.482 56.400 0.020 0.000 0.804 117 E CB -0.972 28.737 29.700 0.014 0.000 0.745 117 E HN 0.679 nan 8.360 nan 0.000 0.458 118 T N -0.642 113.936 114.554 0.040 0.000 2.904 118 T HA -0.121 4.229 4.350 0.001 0.000 0.267 118 T C 1.975 176.733 174.700 0.097 0.000 1.059 118 T CA 1.205 63.339 62.100 0.057 0.000 1.137 118 T CB -0.120 68.778 68.868 0.050 0.000 0.879 118 T HN 0.207 nan 8.240 nan 0.000 0.467 119 Q N 0.480 120.350 119.800 0.116 0.000 2.096 119 Q HA -0.057 4.283 4.340 0.001 0.000 0.204 119 Q C 2.596 178.652 176.000 0.093 0.000 0.982 119 Q CA 1.700 57.617 55.803 0.189 0.000 0.850 119 Q CB -0.494 28.360 28.738 0.193 0.000 0.901 119 Q HN 0.449 nan 8.270 nan 0.000 0.422 120 V N 1.136 121.081 119.914 0.052 0.000 2.255 120 V HA -0.316 3.805 4.120 0.001 0.000 0.247 120 V C 2.335 178.441 176.094 0.021 0.000 1.051 120 V CA 1.936 64.249 62.300 0.021 0.000 1.018 120 V CB -1.108 30.722 31.823 0.012 0.000 0.641 120 V HN 0.434 nan 8.190 nan 0.000 0.445 121 A N -0.581 122.258 122.820 0.032 0.000 1.908 121 A HA -0.276 4.044 4.320 0.001 0.000 0.218 121 A C 2.192 179.796 177.584 0.034 0.000 1.181 121 A CA 2.188 54.242 52.037 0.028 0.000 0.627 121 A CB -0.468 18.551 19.000 0.031 0.000 0.818 121 A HN 0.660 nan 8.150 nan 0.000 0.445 122 E N -0.510 119.728 120.200 0.064 0.000 2.051 122 E HA -0.039 4.311 4.350 0.001 0.000 0.189 122 E C 2.051 178.673 176.600 0.037 0.000 0.979 122 E CA 0.940 57.387 56.400 0.078 0.000 0.803 122 E CB -0.216 29.592 29.700 0.180 0.000 0.761 122 E HN 0.600 nan 8.360 nan 0.000 0.451 123 L N 0.836 122.052 121.223 -0.010 0.000 2.027 123 L HA -0.153 4.188 4.340 0.001 0.000 0.206 123 L C 2.321 179.180 176.870 -0.019 0.000 1.074 123 L CA 0.594 55.402 54.840 -0.052 0.000 0.745 123 L CB -0.225 41.755 42.059 -0.133 0.000 0.898 123 L HN 0.198 nan 8.230 nan 0.000 0.433 124 I N -0.205 120.354 120.570 -0.019 0.000 2.500 124 I HA -0.066 4.104 4.170 0.001 0.000 0.252 124 I C 2.603 178.713 176.117 -0.012 0.000 1.142 124 I CA 1.279 62.565 61.300 -0.024 0.000 1.451 124 I CB -1.919 36.065 38.000 -0.026 0.000 1.093 124 I HN 0.194 nan 8.210 nan 0.000 0.430 125 G N 1.574 110.373 108.800 -0.001 0.000 2.453 125 G HA2 -0.290 3.671 3.960 0.001 0.000 0.215 125 G HA3 -0.290 3.671 3.960 0.001 0.000 0.215 125 G C 1.749 176.650 174.900 0.003 0.000 1.201 125 G CA 1.980 47.082 45.100 0.004 0.000 0.784 125 G HN 0.449 nan 8.290 nan 0.000 0.545 126 T N -0.872 113.687 114.554 0.008 0.000 2.777 126 T HA -0.089 4.261 4.350 0.001 0.000 0.266 126 T C 2.038 176.746 174.700 0.014 0.000 1.040 126 T CA 1.472 63.580 62.100 0.013 0.000 1.141 126 T CB -0.275 68.619 68.868 0.044 0.000 0.868 126 T HN 0.206 nan 8.240 nan 0.000 0.444 127 N N 1.170 119.877 118.700 0.011 0.000 2.446 127 N HA 0.300 5.040 4.740 0.001 0.000 0.179 127 N C 1.577 177.072 175.510 -0.025 0.000 1.054 127 N CA 1.022 54.067 53.050 -0.009 0.000 0.905 127 N CB 0.288 38.749 38.487 -0.045 0.000 0.973 127 N HN 0.671 nan 8.380 nan 0.000 0.448 128 A N -0.069 122.743 122.820 -0.013 0.000 1.786 128 A HA 0.298 4.618 4.320 0.001 0.000 0.208 128 A C 1.841 179.449 177.584 0.039 0.000 1.787 128 A CA -0.199 51.835 52.037 -0.005 0.000 1.125 128 A CB -0.137 18.843 19.000 -0.032 0.000 1.082 128 A HN -0.002 nan 8.150 nan 0.000 0.534 129 I N 0.871 121.461 120.570 0.034 0.000 2.202 129 I HA -0.160 4.010 4.170 0.001 0.000 0.242 129 I C 2.906 179.105 176.117 0.137 0.000 1.091 129 I CA 1.202 62.556 61.300 0.090 0.000 1.368 129 I CB -0.298 37.729 38.000 0.045 0.000 1.058 129 I HN 0.353 nan 8.210 nan 0.000 0.410 130 A N 1.401 124.254 122.820 0.055 0.000 1.865 130 A HA -0.121 4.200 4.320 0.001 0.000 0.217 130 A C 0.121 177.712 177.584 0.011 0.000 1.191 130 A CA 1.777 53.823 52.037 0.015 0.000 0.623 130 A CB -1.975 17.004 19.000 -0.035 0.000 0.826 130 A HN 0.238 nan 8.150 nan 0.000 0.444 131 P HA -0.217 nan 4.420 nan 0.000 0.216 131 P C 1.513 178.836 177.300 0.038 0.000 1.157 131 P CA 1.495 64.599 63.100 0.006 0.000 0.880 131 P CB -0.195 31.511 31.700 0.011 0.000 0.791 132 F N -0.000 119.924 119.950 -0.043 0.000 2.102 132 F HA -0.181 4.347 4.527 0.002 0.000 0.298 132 F C 1.955 177.741 175.800 -0.023 0.000 1.105 132 F CA 1.574 59.554 58.000 -0.032 0.000 1.239 132 F CB -0.992 37.992 39.000 -0.027 0.000 0.991 132 F HN -0.248 nan 8.300 nan 0.000 0.474 133 L N -0.095 121.046 121.223 -0.136 0.000 2.056 133 L HA -0.202 4.139 4.340 0.001 0.000 0.207 133 L C 2.495 179.248 176.870 -0.196 0.000 1.078 133 L CA 1.049 55.736 54.840 -0.254 0.000 0.749 133 L CB -0.791 41.243 42.059 -0.041 0.000 0.901 133 L HN 0.234 nan 8.230 nan 0.000 0.433 134 L N -0.786 120.371 121.223 -0.109 0.000 2.079 134 L HA -0.216 4.124 4.340 0.001 0.000 0.210 134 L C 2.613 179.454 176.870 -0.048 0.000 1.081 134 L CA 1.484 56.287 54.840 -0.063 0.000 0.752 134 L CB -0.911 41.112 42.059 -0.060 0.000 0.896 134 L HN 0.255 nan 8.230 nan 0.000 0.433 135 T N -0.507 113.978 114.554 -0.116 0.000 2.708 135 T HA -0.184 4.167 4.350 0.001 0.000 0.266 135 T C 1.958 176.601 174.700 -0.096 0.000 1.037 135 T CA 1.368 63.408 62.100 -0.100 0.000 1.146 135 T CB -0.164 68.633 68.868 -0.118 0.000 0.865 135 T HN 0.209 nan 8.240 nan 0.000 0.435 136 M N 1.065 120.502 119.600 -0.272 0.000 2.073 136 M HA -0.139 4.341 4.480 0.001 0.000 0.258 136 M C 2.683 178.903 176.300 -0.134 0.000 1.070 136 M CA 1.566 56.704 55.300 -0.270 0.000 1.103 136 M CB -0.552 31.791 32.600 -0.428 0.000 1.321 136 M HN 0.168 nan 8.290 nan 0.000 0.405 137 S N 0.158 115.803 115.700 -0.092 0.000 2.368 137 S HA -0.131 4.340 4.470 0.001 0.000 0.224 137 S C 1.603 176.222 174.600 0.031 0.000 1.029 137 S CA 1.157 59.334 58.200 -0.037 0.000 0.988 137 S CB -0.512 62.678 63.200 -0.018 0.000 0.838 137 S HN 0.412 nan 8.310 nan 0.000 0.462 138 F N 2.595 122.516 119.950 -0.048 0.000 2.095 138 F HA -0.193 4.335 4.527 0.001 0.000 0.298 138 F C 2.332 178.119 175.800 -0.022 0.000 1.104 138 F CA 1.311 59.315 58.000 0.006 0.000 1.232 138 F CB -0.628 38.364 39.000 -0.013 0.000 0.987 138 F HN 0.184 nan 8.300 nan 0.000 0.475 139 A N -0.416 122.454 122.820 0.084 0.000 1.898 139 A HA -0.224 4.096 4.320 0.001 0.000 0.216 139 A C 2.071 179.532 177.584 -0.205 0.000 1.181 139 A CA 1.642 53.623 52.037 -0.094 0.000 0.620 139 A CB -1.008 17.911 19.000 -0.135 0.000 0.819 139 A HN 0.521 nan 8.150 nan 0.000 0.442 140 Q N -0.324 119.376 119.800 -0.167 0.000 2.084 140 Q HA -0.117 4.223 4.340 0.001 0.000 0.202 140 Q C 2.005 177.896 176.000 -0.182 0.000 0.978 140 Q CA 1.491 57.195 55.803 -0.165 0.000 0.844 140 Q CB -0.149 28.508 28.738 -0.136 0.000 0.898 140 Q HN 0.458 nan 8.270 nan 0.000 0.426 141 R N 0.263 120.638 120.500 -0.209 0.000 2.280 141 R HA 0.030 4.370 4.340 0.001 0.000 0.207 141 R C 0.026 176.171 176.300 -0.258 0.000 1.043 141 R CA 0.249 56.153 56.100 -0.327 0.000 1.006 141 R CB -0.044 29.984 30.300 -0.454 0.000 0.885 141 R HN 0.352 nan 8.270 nan 0.000 0.467 142 Q N 2.366 122.060 119.800 -0.176 0.000 2.337 142 Q HA -0.014 4.327 4.340 0.001 0.000 0.255 142 Q C -0.093 175.874 176.000 -0.055 0.000 1.205 142 Q CA 0.319 56.063 55.803 -0.097 0.000 0.902 142 Q CB 0.242 28.902 28.738 -0.130 0.000 1.433 142 Q HN 0.198 nan 8.270 nan 0.000 0.471 143 K N 0.232 120.615 120.400 -0.028 0.000 2.270 143 K HA 0.658 4.979 4.320 0.001 0.000 0.276 143 K C 0.258 176.866 176.600 0.013 0.000 1.023 143 K CA -0.216 56.059 56.287 -0.021 0.000 0.955 143 K CB 1.022 33.510 32.500 -0.021 0.000 0.975 143 K HN 0.472 nan 8.250 nan 0.000 0.471 152 S N 2.373 118.080 115.700 0.011 0.000 2.549 152 S HA 0.602 5.072 4.470 0.001 0.000 0.279 152 S C -0.503 174.118 174.600 0.035 0.000 1.321 152 S CA -0.078 58.135 58.200 0.022 0.000 1.054 152 S CB 0.078 63.296 63.200 0.031 0.000 0.899 152 S HN 0.565 nan 8.310 nan 0.000 0.497 153 N N 4.877 123.606 118.700 0.048 0.000 2.725 153 N HA 0.267 5.008 4.740 0.001 0.000 0.248 153 N C -1.442 174.129 175.510 0.101 0.000 1.402 153 N CA -0.299 52.788 53.050 0.060 0.000 0.766 153 N CB 0.080 38.595 38.487 0.046 0.000 1.223 153 N HN 0.566 nan 8.380 nan 0.000 0.515 154 L N 1.381 122.677 121.223 0.122 0.000 2.305 154 L HA 0.592 4.932 4.340 0.001 0.000 0.281 154 L C 0.463 177.429 176.870 0.161 0.000 1.085 154 L CA -0.394 54.570 54.840 0.208 0.000 0.813 154 L CB 1.132 43.340 42.059 0.248 0.000 1.157 154 L HN 0.538 nan 8.230 nan 0.000 0.436 155 S N 3.283 119.059 115.700 0.126 0.000 2.588 155 S HA 0.723 5.193 4.470 0.001 0.000 0.269 155 S C -1.073 173.395 174.600 -0.219 0.000 1.157 155 S CA -0.902 57.279 58.200 -0.033 0.000 0.824 155 S CB 1.637 64.811 63.200 -0.042 0.000 1.126 155 S HN 0.415 nan 8.310 nan 0.000 0.464 156 I N 1.497 121.917 120.570 -0.251 0.000 2.509 156 I HA 0.619 4.789 4.170 0.001 0.000 0.293 156 I C -1.157 174.849 176.117 -0.185 0.000 1.020 156 I CA -1.143 59.967 61.300 -0.318 0.000 1.088 156 I CB 2.204 39.992 38.000 -0.354 0.000 1.267 156 I HN 0.518 nan 8.210 nan 0.000 0.430 157 V N 5.084 124.897 119.914 -0.168 0.000 2.483 157 V HA 0.408 4.529 4.120 0.001 0.000 0.297 157 V C -0.510 175.526 176.094 -0.098 0.000 1.027 157 V CA -0.799 61.434 62.300 -0.112 0.000 0.855 157 V CB 1.749 33.515 31.823 -0.095 0.000 0.995 157 V HN 0.627 nan 8.190 nan 0.000 0.424 158 N N 4.373 123.028 118.700 -0.076 0.000 2.419 158 N HA 0.432 5.173 4.740 0.001 0.000 0.277 158 N C -0.866 174.615 175.510 -0.049 0.000 1.006 158 N CA -0.579 52.434 53.050 -0.062 0.000 0.923 158 N CB 2.248 40.701 38.487 -0.056 0.000 1.140 158 N HN 0.430 nan 8.380 nan 0.000 0.488 159 L N 2.681 123.879 121.223 -0.041 0.000 2.342 159 L HA 0.239 4.580 4.340 0.001 0.000 0.285 159 L C 0.735 177.585 176.870 -0.034 0.000 1.095 159 L CA -0.060 54.759 54.840 -0.034 0.000 0.843 159 L CB -0.367 41.676 42.059 -0.026 0.000 1.201 159 L HN 0.537 nan 8.230 nan 0.000 0.445 160 C N 2.465 121.740 119.300 -0.042 0.000 1.735 160 C HA 0.497 4.957 4.460 0.001 0.000 0.301 160 C C 0.526 175.490 174.990 -0.043 0.000 3.001 160 C CA -0.420 58.565 59.018 -0.056 0.000 1.848 160 C CB 1.357 29.058 27.740 -0.066 0.000 2.299 160 C HN 0.765 nan 8.230 nan 0.000 0.308 161 D N -1.314 119.053 120.400 -0.055 0.000 2.738 161 D HA 0.379 5.019 4.640 0.001 0.000 0.218 161 D C 0.084 176.357 176.300 -0.043 0.000 1.345 161 D CA -0.167 53.815 54.000 -0.030 0.000 0.943 161 D CB 1.500 42.315 40.800 0.024 0.000 1.514 161 D HN 0.526 nan 8.370 nan 0.000 0.585 162 A N 3.824 126.623 122.820 -0.034 0.000 2.121 162 A HA -0.049 4.271 4.320 0.001 0.000 0.218 162 A C 1.482 179.061 177.584 -0.007 0.000 1.154 162 A CA 0.801 52.823 52.037 -0.025 0.000 0.679 162 A CB -0.160 18.829 19.000 -0.018 0.000 0.795 162 A HN 0.556 nan 8.150 nan 0.000 0.458 163 M N 0.499 120.103 119.600 0.006 0.000 2.493 163 M HA 0.066 4.547 4.480 0.001 0.000 0.244 163 M C 1.668 178.001 176.300 0.056 0.000 1.182 163 M CA 0.255 55.580 55.300 0.042 0.000 0.981 163 M CB -0.596 32.036 32.600 0.053 0.000 1.551 163 M HN 0.388 nan 8.290 nan 0.000 0.476 164 V N -1.610 118.302 119.914 -0.003 0.000 2.594 164 V HA -0.156 3.965 4.120 0.001 0.000 0.253 164 V C 1.127 177.299 176.094 0.131 0.000 1.069 164 V CA 1.786 64.063 62.300 -0.038 0.000 1.082 164 V CB -0.574 31.016 31.823 -0.387 0.000 0.680 164 V HN 0.278 nan 8.190 nan 0.000 0.469 165 D N -0.162 120.300 120.400 0.103 0.000 2.349 165 D HA 0.154 4.795 4.640 0.001 0.000 0.214 165 D C 0.688 177.059 176.300 0.119 0.000 1.063 165 D CA 0.348 54.439 54.000 0.152 0.000 0.847 165 D CB 0.472 41.341 40.800 0.114 0.000 0.933 165 D HN 0.633 nan 8.370 nan 0.000 0.513 166 Q N 1.121 120.989 119.800 0.113 0.000 3.048 166 Q HA 0.207 4.547 4.340 0.001 0.000 0.337 166 Q C -2.334 173.744 176.000 0.130 0.000 0.845 166 Q CA -1.155 54.714 55.803 0.111 0.000 0.942 166 Q CB 2.147 30.945 28.738 0.099 0.000 1.454 166 Q HN 0.102 nan 8.270 nan 0.000 0.392 170 A N 2.973 125.905 122.820 0.187 0.000 2.945 170 A HA -0.184 4.137 4.320 0.001 0.000 0.251 170 A C -0.361 177.194 177.584 -0.048 0.000 1.355 170 A CA 1.620 53.694 52.037 0.061 0.000 0.905 170 A CB -2.648 16.349 19.000 -0.005 0.000 1.104 170 A HN 1.054 nan 8.150 nan 0.000 0.733 171 F N 0.916 120.883 119.950 0.028 0.000 2.925 171 F HA 0.229 4.756 4.527 -0.000 0.000 0.302 171 F C 1.889 177.740 175.800 0.086 0.000 1.189 171 F CA 0.633 58.651 58.000 0.031 0.000 1.346 171 F CB 0.199 39.224 39.000 0.041 0.000 0.954 171 F HN 0.429 nan 8.300 nan 0.000 0.506 172 S N -0.507 115.272 115.700 0.131 0.000 2.356 172 S HA -0.209 4.261 4.470 0.001 0.000 0.223 172 S C 2.001 176.643 174.600 0.071 0.000 1.032 172 S CA 1.120 59.378 58.200 0.097 0.000 1.005 172 S CB -0.559 62.667 63.200 0.044 0.000 0.867 172 S HN 0.492 nan 8.310 nan 0.000 0.449 173 L N -0.291 120.954 121.223 0.038 0.000 2.056 173 L HA -0.050 4.290 4.340 0.001 0.000 0.207 173 L C 2.673 179.555 176.870 0.020 0.000 1.078 173 L CA 1.850 56.694 54.840 0.007 0.000 0.749 173 L CB -0.649 41.396 42.059 -0.024 0.000 0.901 173 L HN 0.378 nan 8.230 nan 0.000 0.433 174 Y N 0.922 121.214 120.300 -0.014 0.000 2.128 174 Y HA -0.347 4.204 4.550 0.001 0.000 0.284 174 Y C 2.498 178.462 175.900 0.107 0.000 1.154 174 Y CA 2.213 60.346 58.100 0.054 0.000 1.149 174 Y CB -0.515 38.044 38.460 0.164 0.000 0.976 174 Y HN 0.228 nan 8.280 nan 0.000 0.505 175 N N -0.277 118.415 118.700 -0.012 0.000 2.142 175 N HA -0.207 4.533 4.740 0.001 0.000 0.186 175 N C 1.869 177.385 175.510 0.009 0.000 1.023 175 N CA 1.595 54.640 53.050 -0.009 0.000 0.852 175 N CB -0.172 38.430 38.487 0.191 0.000 0.998 175 N HN 0.463 nan 8.380 nan 0.000 0.424 176 M N 0.321 119.918 119.600 -0.005 0.000 2.082 176 M HA -0.117 4.364 4.480 0.001 0.000 0.258 176 M C 2.381 178.657 176.300 -0.040 0.000 1.069 176 M CA 1.938 57.229 55.300 -0.015 0.000 1.102 176 M CB -0.661 31.921 32.600 -0.029 0.000 1.336 176 M HN 0.236 nan 8.290 nan 0.000 0.404 177 G N 0.256 108.991 108.800 -0.109 0.000 2.440 177 G HA2 -0.197 3.764 3.960 0.001 0.000 0.218 177 G HA3 -0.197 3.764 3.960 0.001 0.000 0.218 177 G C 1.693 176.501 174.900 -0.154 0.000 1.154 177 G CA 0.814 45.840 45.100 -0.124 0.000 0.767 177 G HN 0.234 nan 8.290 nan 0.000 0.552 178 K N 0.053 120.291 120.400 -0.270 0.000 2.103 178 K HA 0.011 4.331 4.320 0.001 0.000 0.204 178 K C 2.082 178.582 176.600 -0.166 0.000 1.052 178 K CA 0.580 56.712 56.287 -0.258 0.000 0.945 178 K CB -0.565 31.700 32.500 -0.392 0.000 0.722 178 K HN 0.404 nan 8.250 nan 0.000 0.443 179 H N 0.503 119.495 119.070 -0.130 0.000 2.321 179 H HA -0.038 4.519 4.556 0.002 0.000 0.300 179 H C 1.895 177.183 175.328 -0.068 0.000 1.087 179 H CA 1.577 57.579 56.048 -0.078 0.000 1.319 179 H CB 0.153 29.878 29.762 -0.062 0.000 1.379 179 H HN 0.176 nan 8.280 nan 0.000 0.501 180 A N 1.023 123.869 122.820 0.043 0.000 1.940 180 A HA -0.163 4.158 4.320 0.001 0.000 0.219 180 A C 2.484 180.056 177.584 -0.021 0.000 1.176 180 A CA 1.364 53.397 52.037 -0.005 0.000 0.631 180 A CB -0.746 18.233 19.000 -0.034 0.000 0.814 180 A HN 0.304 nan 8.150 nan 0.000 0.446 181 L N -0.224 120.975 121.223 -0.040 0.000 2.141 181 L HA -0.085 4.256 4.340 0.001 0.000 0.209 181 L C 2.373 179.219 176.870 -0.040 0.000 1.094 181 L CA 1.588 56.404 54.840 -0.040 0.000 0.763 181 L CB -0.401 41.622 42.059 -0.060 0.000 0.908 181 L HN 0.162 nan 8.230 nan 0.000 0.437 182 V N -0.080 119.800 119.914 -0.056 0.000 2.295 182 V HA -0.240 3.881 4.120 0.001 0.000 0.246 182 V C 2.623 178.706 176.094 -0.018 0.000 1.049 182 V CA 1.865 64.135 62.300 -0.051 0.000 1.024 182 V CB -1.674 30.100 31.823 -0.082 0.000 0.648 182 V HN 0.608 nan 8.190 nan 0.000 0.447 183 G N -0.030 108.768 108.800 -0.003 0.000 2.476 183 G HA2 -0.305 3.655 3.960 0.001 0.000 0.218 183 G HA3 -0.305 3.655 3.960 0.001 0.000 0.218 183 G C 1.595 176.500 174.900 0.008 0.000 1.164 183 G CA 1.358 46.461 45.100 0.005 0.000 0.768 183 G HN 0.437 nan 8.290 nan 0.000 0.560 184 L N 0.989 122.219 121.223 0.012 0.000 2.012 184 L HA -0.059 4.282 4.340 0.001 0.000 0.210 184 L C 2.936 179.822 176.870 0.026 0.000 1.073 184 L CA 2.798 57.663 54.840 0.042 0.000 0.748 184 L CB -1.117 40.978 42.059 0.061 0.000 0.891 184 L HN 0.221 nan 8.230 nan 0.000 0.431 185 T N -0.627 113.928 114.554 0.002 0.000 2.684 185 T HA -0.250 4.101 4.350 0.001 0.000 0.267 185 T C 1.824 176.521 174.700 -0.005 0.000 1.036 185 T CA 1.989 64.082 62.100 -0.012 0.000 1.148 185 T CB -0.221 68.632 68.868 -0.025 0.000 0.863 185 T HN 0.512 nan 8.240 nan 0.000 0.436 186 Q N 0.387 120.187 119.800 -0.000 0.000 2.020 186 Q HA -0.022 4.319 4.340 0.001 0.000 0.198 186 Q C 2.843 178.851 176.000 0.012 0.000 0.974 186 Q CA 1.341 57.146 55.803 0.003 0.000 0.829 186 Q CB -0.171 28.569 28.738 0.003 0.000 0.894 186 Q HN 0.380 nan 8.270 nan 0.000 0.433 187 S N 0.848 116.561 115.700 0.022 0.000 2.356 187 S HA -0.161 4.310 4.470 0.001 0.000 0.223 187 S C 2.070 176.697 174.600 0.045 0.000 1.032 187 S CA 1.116 59.337 58.200 0.035 0.000 1.005 187 S CB -0.311 62.916 63.200 0.045 0.000 0.867 187 S HN 0.491 nan 8.310 nan 0.000 0.449 188 A N 1.462 124.310 122.820 0.046 0.000 1.933 188 A HA 0.134 4.455 4.320 0.001 0.000 0.218 188 A C 2.327 179.929 177.584 0.029 0.000 1.175 188 A CA 1.650 53.711 52.037 0.040 0.000 0.628 188 A CB -1.025 17.991 19.000 0.026 0.000 0.814 188 A HN 0.505 nan 8.150 nan 0.000 0.444 189 A N -0.143 122.685 122.820 0.013 0.000 1.883 189 A HA -0.099 4.222 4.320 0.001 0.000 0.217 189 A C 2.189 179.782 177.584 0.014 0.000 1.186 189 A CA 1.611 53.650 52.037 0.003 0.000 0.624 189 A CB -0.624 18.368 19.000 -0.014 0.000 0.822 189 A HN 0.475 nan 8.150 nan 0.000 0.444 190 L N -1.143 120.091 121.223 0.018 0.000 2.017 190 L HA -0.192 4.148 4.340 0.001 0.000 0.208 190 L C 2.718 179.617 176.870 0.048 0.000 1.073 190 L CA 1.942 56.795 54.840 0.022 0.000 0.745 190 L CB -0.400 41.672 42.059 0.021 0.000 0.894 190 L HN 0.594 nan 8.230 nan 0.000 0.432 191 E N 0.162 120.403 120.200 0.067 0.000 2.152 191 E HA -0.156 4.195 4.350 0.001 0.000 0.192 191 E C 2.095 178.805 176.600 0.183 0.000 0.983 191 E CA 0.744 57.208 56.400 0.106 0.000 0.818 191 E CB 0.147 29.903 29.700 0.093 0.000 0.758 191 E HN 0.465 nan 8.360 nan 0.000 0.467 192 L N -0.166 121.150 121.223 0.154 0.000 2.585 192 L HA 0.231 4.571 4.340 0.001 0.000 0.226 192 L C 2.342 179.352 176.870 0.234 0.000 1.113 192 L CA 0.265 55.245 54.840 0.233 0.000 0.876 192 L CB -0.023 42.104 42.059 0.113 0.000 1.072 192 L HN 0.136 nan 8.230 nan 0.000 0.468 193 A N 1.660 124.552 122.820 0.119 0.000 1.892 193 A HA -0.153 4.168 4.320 0.001 0.000 0.218 193 A C -0.070 177.538 177.584 0.041 0.000 1.188 193 A CA 1.772 53.841 52.037 0.053 0.000 0.631 193 A CB -1.760 17.239 19.000 -0.001 0.000 0.822 193 A HN 0.290 nan 8.150 nan 0.000 0.447 194 P HA -0.121 nan 4.420 nan 0.000 0.222 194 P C 0.313 177.479 177.300 -0.223 0.000 1.147 194 P CA 1.022 64.037 63.100 -0.142 0.000 0.790 194 P CB -0.225 31.318 31.700 -0.261 0.000 0.780 195 Y N -1.375 118.933 120.300 0.014 0.000 2.457 195 Y HA 0.391 4.942 4.550 0.000 0.000 0.263 195 Y C 1.857 177.773 175.900 0.027 0.000 1.164 195 Y CA 0.305 58.417 58.100 0.019 0.000 1.274 195 Y CB -0.591 37.885 38.460 0.026 0.000 1.097 195 Y HN -0.015 nan 8.280 nan 0.000 0.523 196 G N 1.183 110.064 108.800 0.136 0.000 2.160 196 G HA2 -0.315 3.646 3.960 0.001 0.000 0.251 196 G HA3 -0.315 3.646 3.960 0.001 0.000 0.251 196 G C -0.040 174.929 174.900 0.116 0.000 1.008 196 G CA 0.139 45.297 45.100 0.095 0.000 0.724 196 G HN 0.380 nan 8.290 nan 0.000 0.514 197 I N 0.935 121.596 120.570 0.151 0.000 2.304 197 I HA 0.352 4.523 4.170 0.001 0.000 0.291 197 I C 0.989 177.152 176.117 0.077 0.000 1.018 197 I CA -0.728 60.662 61.300 0.149 0.000 1.260 197 I CB 0.822 38.950 38.000 0.212 0.000 1.390 197 I HN 0.034 nan 8.210 nan 0.000 0.475 198 R N 4.961 125.483 120.500 0.036 0.000 2.490 198 R HA 0.643 4.983 4.340 0.001 0.000 0.278 198 R C -1.000 175.276 176.300 -0.040 0.000 1.069 198 R CA -0.616 55.475 56.100 -0.014 0.000 1.080 198 R CB 1.540 31.818 30.300 -0.037 0.000 1.030 198 R HN 0.347 nan 8.270 nan 0.000 0.491 199 V N 3.347 123.233 119.914 -0.047 0.000 2.488 199 V HA 0.347 4.468 4.120 0.001 0.000 0.293 199 V C -0.595 175.467 176.094 -0.053 0.000 1.027 199 V CA -0.914 61.348 62.300 -0.062 0.000 0.862 199 V CB 1.436 33.230 31.823 -0.048 0.000 1.008 199 V HN 0.807 nan 8.190 nan 0.000 0.428 200 N N 2.089 120.752 118.700 -0.061 0.000 2.761 200 N HA 0.789 5.529 4.740 0.001 0.000 0.283 200 N C -0.308 175.176 175.510 -0.044 0.000 1.377 200 N CA -0.382 52.642 53.050 -0.044 0.000 0.791 200 N CB 2.879 41.342 38.487 -0.040 0.000 1.540 200 N HN 0.791 nan 8.380 nan 0.000 0.539 201 G N -0.615 108.169 108.800 -0.028 0.000 2.574 201 G HA2 0.604 4.565 3.960 0.001 0.000 0.299 201 G HA3 0.604 4.565 3.960 0.001 0.000 0.299 201 G C -1.468 173.424 174.900 -0.013 0.000 1.298 201 G CA -0.334 44.748 45.100 -0.029 0.000 0.952 201 G HN 0.248 nan 8.290 nan 0.000 0.477 202 V N 0.325 120.228 119.914 -0.019 0.000 2.531 202 V HA 0.693 4.814 4.120 0.001 0.000 0.301 202 V C 0.079 176.159 176.094 -0.025 0.000 1.034 202 V CA -0.701 61.593 62.300 -0.011 0.000 0.865 202 V CB 1.575 33.394 31.823 -0.007 0.000 0.995 202 V HN 1.178 nan 8.190 nan 0.000 0.424 203 A N 7.191 129.996 122.820 -0.024 0.000 2.508 203 A HA 0.808 5.128 4.320 0.001 0.000 0.336 203 A C -2.719 174.844 177.584 -0.036 0.000 1.360 203 A CA -1.625 50.391 52.037 -0.034 0.000 0.841 203 A CB 0.398 19.376 19.000 -0.036 0.000 1.136 203 A HN 0.588 nan 8.150 nan 0.000 0.489 204 P HA 0.243 nan 4.420 nan 0.000 0.272 204 P C 1.001 178.262 177.300 -0.064 0.000 1.223 204 P CA 0.294 63.359 63.100 -0.057 0.000 0.784 204 P CB 1.198 32.851 31.700 -0.078 0.000 0.923 205 G N 0.867 109.632 108.800 -0.059 0.000 2.568 205 G HA2 0.151 4.112 3.960 0.001 0.000 0.212 205 G HA3 0.151 4.112 3.960 0.001 0.000 0.212 205 G C -0.511 174.317 174.900 -0.120 0.000 1.821 205 G CA 0.018 45.082 45.100 -0.060 0.000 0.904 205 G HN 0.432 nan 8.290 nan 0.000 0.566 206 V N 1.141 120.998 119.914 -0.096 0.000 2.347 206 V HA 0.550 4.671 4.120 0.001 0.000 0.280 206 V C 0.338 176.367 176.094 -0.109 0.000 1.021 206 V CA -0.176 62.035 62.300 -0.149 0.000 0.847 206 V CB 0.835 32.614 31.823 -0.074 0.000 0.990 206 V HN 0.547 nan 8.190 nan 0.000 0.444 207 S N 4.668 120.282 115.700 -0.143 0.000 3.831 207 S HA 0.584 5.055 4.470 0.001 0.000 0.222 207 S C 0.020 174.551 174.600 -0.115 0.000 1.036 207 S CA -0.668 57.469 58.200 -0.105 0.000 1.519 207 S CB 0.438 63.578 63.200 -0.099 0.000 1.039 207 S HN 0.519 nan 8.310 nan 0.000 0.690 208 L N 2.723 123.883 121.223 -0.104 0.000 2.584 208 L HA 0.134 4.474 4.340 0.001 0.000 0.272 208 L C -0.413 176.380 176.870 -0.128 0.000 1.195 208 L CA -0.010 54.775 54.840 -0.092 0.000 0.920 208 L CB -0.369 41.647 42.059 -0.072 0.000 1.173 208 L HN 0.472 nan 8.230 nan 0.000 0.489 209 L N 5.575 126.738 121.223 -0.101 0.000 2.436 209 L HA 0.297 4.638 4.340 0.001 0.000 0.265 209 L C -1.784 175.034 176.870 -0.087 0.000 1.168 209 L CA -1.883 52.885 54.840 -0.120 0.000 0.815 209 L CB 0.190 42.211 42.059 -0.063 0.000 1.109 209 L HN 0.416 nan 8.230 nan 0.000 0.462 210 P HA -0.064 nan 4.420 nan 0.000 0.266 210 P C 0.791 178.094 177.300 0.006 0.000 1.195 210 P CA -0.223 62.864 63.100 -0.023 0.000 0.768 210 P CB 0.549 32.269 31.700 0.033 0.000 0.838 211 V N 1.191 121.113 119.914 0.014 0.000 2.490 211 V HA -0.225 3.895 4.120 0.001 0.000 0.250 211 V C 1.878 177.990 176.094 0.030 0.000 1.061 211 V CA 2.022 64.333 62.300 0.018 0.000 1.064 211 V CB -1.895 29.938 31.823 0.017 0.000 0.670 211 V HN 0.507 nan 8.190 nan 0.000 0.461 212 A N 0.025 122.872 122.820 0.044 0.000 2.066 212 A HA 0.168 4.488 4.320 0.001 0.000 0.218 212 A C 1.549 179.167 177.584 0.058 0.000 1.157 212 A CA 1.109 53.177 52.037 0.051 0.000 0.670 212 A CB -0.466 18.571 19.000 0.062 0.000 0.804 212 A HN 0.701 nan 8.150 nan 0.000 0.453 213 M N 0.890 120.527 119.600 0.062 0.000 2.239 213 M HA 0.367 4.848 4.480 0.001 0.000 0.348 213 M C 0.664 177.003 176.300 0.066 0.000 1.239 213 M CA 0.057 55.403 55.300 0.076 0.000 1.114 213 M CB 0.506 33.153 32.600 0.079 0.000 1.641 213 M HN 0.270 nan 8.290 nan 0.000 0.453 214 G N 3.015 111.858 108.800 0.072 0.000 2.569 214 G HA2 0.118 4.078 3.960 0.001 0.000 0.249 214 G HA3 0.118 4.078 3.960 0.001 0.000 0.249 214 G C 0.420 175.357 174.900 0.062 0.000 1.216 214 G CA -0.529 44.606 45.100 0.059 0.000 0.845 214 G HN 0.867 nan 8.290 nan 0.000 0.568 215 E N 1.106 121.334 120.200 0.047 0.000 2.077 215 E HA -0.124 4.226 4.350 0.001 0.000 0.193 215 E C 2.363 178.992 176.600 0.050 0.000 0.989 215 E CA 1.348 57.775 56.400 0.045 0.000 0.800 215 E CB -0.115 29.604 29.700 0.031 0.000 0.746 215 E HN 0.707 nan 8.360 nan 0.000 0.452 216 E N 1.035 121.261 120.200 0.043 0.000 2.085 216 E HA -0.187 4.164 4.350 0.001 0.000 0.194 216 E C 2.017 178.647 176.600 0.049 0.000 0.994 216 E CA 1.262 57.684 56.400 0.036 0.000 0.801 216 E CB -0.159 29.556 29.700 0.025 0.000 0.743 216 E HN 0.352 nan 8.360 nan 0.000 0.453 217 E N 0.872 121.120 120.200 0.079 0.000 2.106 217 E HA -0.176 4.175 4.350 0.001 0.000 0.192 217 E C 1.666 178.396 176.600 0.216 0.000 0.984 217 E CA 0.864 57.341 56.400 0.128 0.000 0.806 217 E CB 0.122 29.923 29.700 0.168 0.000 0.750 217 E HN 0.132 nan 8.360 nan 0.000 0.458 218 K N 0.484 120.990 120.400 0.176 0.000 2.032 218 K HA -0.165 4.155 4.320 0.001 0.000 0.209 218 K C 1.801 178.498 176.600 0.163 0.000 1.048 218 K CA 1.546 57.941 56.287 0.180 0.000 0.927 218 K CB -0.065 32.494 32.500 0.097 0.000 0.712 218 K HN 0.138 nan 8.250 nan 0.000 0.441 219 D N 0.657 121.114 120.400 0.095 0.000 2.178 219 D HA -0.134 4.507 4.640 0.001 0.000 0.202 219 D C 1.760 178.081 176.300 0.035 0.000 0.974 219 D CA 0.879 54.914 54.000 0.059 0.000 0.841 219 D CB 0.007 40.826 40.800 0.032 0.000 0.953 219 D HN 0.180 nan 8.370 nan 0.000 0.478 220 K N -0.121 120.282 120.400 0.005 0.000 2.032 220 K HA -0.187 4.134 4.320 0.001 0.000 0.209 220 K C 2.128 178.630 176.600 -0.163 0.000 1.048 220 K CA 1.253 57.474 56.287 -0.111 0.000 0.927 220 K CB -0.222 32.165 32.500 -0.188 0.000 0.712 220 K HN 0.149 nan 8.250 nan 0.000 0.441 221 W N 0.973 122.269 121.300 -0.007 0.000 2.355 221 W HA -0.070 4.589 4.660 -0.001 0.000 0.309 221 W C 2.483 178.990 176.519 -0.019 0.000 1.206 221 W CA 1.141 58.477 57.345 -0.015 0.000 1.284 221 W CB -0.119 29.329 29.460 -0.020 0.000 1.145 221 W HN 0.094 nan 8.180 nan 0.000 0.502 222 R N 0.100 120.724 120.500 0.207 0.000 2.103 222 R HA -0.156 4.185 4.340 0.001 0.000 0.242 222 R C 2.022 178.359 176.300 0.062 0.000 1.142 222 R CA 1.538 57.706 56.100 0.113 0.000 0.960 222 R CB -0.532 29.812 30.300 0.074 0.000 0.858 222 R HN 0.189 nan 8.270 nan 0.000 0.439 223 R N 0.574 121.090 120.500 0.027 0.000 2.280 223 R HA -0.041 4.300 4.340 0.001 0.000 0.207 223 R C 1.591 177.880 176.300 -0.019 0.000 1.043 223 R CA 0.786 56.883 56.100 -0.006 0.000 1.006 223 R CB 0.098 30.383 30.300 -0.026 0.000 0.885 223 R HN 0.203 nan 8.270 nan 0.000 0.467 224 K N 0.128 120.521 120.400 -0.012 0.000 2.365 224 K HA 0.064 4.384 4.320 0.001 0.000 0.197 224 K C 0.172 176.779 176.600 0.011 0.000 1.042 224 K CA 0.300 56.575 56.287 -0.021 0.000 0.987 224 K CB 0.576 33.055 32.500 -0.035 0.000 0.779 224 K HN -0.080 nan 8.250 nan 0.000 0.484 225 V N 3.290 123.224 119.914 0.033 0.000 2.405 225 V HA 0.046 4.166 4.120 0.001 0.000 0.264 225 V C -1.728 174.370 176.094 0.006 0.000 1.048 225 V CA -1.212 61.106 62.300 0.029 0.000 0.966 225 V CB 0.984 32.830 31.823 0.039 0.000 1.015 225 V HN 0.012 nan 8.190 nan 0.000 0.477 226 P HA -0.127 nan 4.420 nan 0.000 0.216 226 P C 0.601 177.896 177.300 -0.008 0.000 1.153 226 P CA 0.721 63.813 63.100 -0.012 0.000 0.858 226 P CB 0.188 31.878 31.700 -0.017 0.000 0.789 227 L N -0.429 120.792 121.223 -0.005 0.000 2.375 227 L HA 0.441 4.782 4.340 0.001 0.000 0.276 227 L C 1.104 177.972 176.870 -0.003 0.000 1.162 227 L CA 0.457 55.293 54.840 -0.006 0.000 0.991 227 L CB -1.161 40.894 42.059 -0.008 0.000 1.315 227 L HN 0.292 nan 8.230 nan 0.000 0.431 228 G N 2.535 111.333 108.800 -0.003 0.000 2.194 228 G HA2 -0.261 3.699 3.960 0.001 0.000 0.236 228 G HA3 -0.261 3.699 3.960 0.001 0.000 0.236 228 G C 0.584 175.485 174.900 0.003 0.000 0.987 228 G CA -0.088 45.011 45.100 -0.001 0.000 0.635 228 G HN 0.532 nan 8.290 nan 0.000 0.520 229 R N -0.784 119.719 120.500 0.005 0.000 3.405 229 R HA -0.217 4.124 4.340 0.001 0.000 0.258 229 R C 0.683 176.994 176.300 0.018 0.000 1.030 229 R CA 2.018 58.124 56.100 0.011 0.000 0.691 229 R CB -2.293 28.010 30.300 0.004 0.000 1.093 229 R HN 1.288 nan 8.270 nan 0.000 0.448 230 R N -0.768 119.744 120.500 0.020 0.000 2.710 230 R HA 0.353 4.694 4.340 0.001 0.000 0.270 230 R C -0.194 176.118 176.300 0.020 0.000 1.021 230 R CA -1.159 54.953 56.100 0.021 0.000 0.889 230 R CB 1.516 31.822 30.300 0.011 0.000 1.243 230 R HN 0.042 nan 8.270 nan 0.000 0.464 231 E N 1.973 122.184 120.200 0.017 0.000 2.392 231 E HA 0.294 4.644 4.350 0.001 0.000 0.259 231 E C -0.439 176.153 176.600 -0.013 0.000 1.108 231 E CA -0.362 56.038 56.400 -0.000 0.000 0.916 231 E CB 0.882 30.573 29.700 -0.015 0.000 0.989 231 E HN 0.653 nan 8.360 nan 0.000 0.432 232 A N 2.249 125.054 122.820 -0.025 0.000 2.462 232 A HA 0.250 4.571 4.320 0.001 0.000 0.243 232 A C 0.552 178.119 177.584 -0.029 0.000 1.076 232 A CA 0.071 52.092 52.037 -0.027 0.000 0.773 232 A CB -0.088 18.892 19.000 -0.034 0.000 1.010 232 A HN 0.738 nan 8.150 nan 0.000 0.493 233 S N 1.539 117.225 115.700 -0.022 0.000 2.600 233 S HA 0.431 4.901 4.470 0.001 0.000 0.265 233 S C 1.307 175.892 174.600 -0.026 0.000 1.325 233 S CA -0.149 58.038 58.200 -0.022 0.000 1.002 233 S CB 1.070 64.261 63.200 -0.015 0.000 0.921 233 S HN 1.609 nan 8.310 nan 0.000 0.554 234 A N 0.939 123.743 122.820 -0.026 0.000 1.972 234 A HA -0.070 4.250 4.320 0.001 0.000 0.219 234 A C 1.964 179.538 177.584 -0.018 0.000 1.169 234 A CA 1.724 53.746 52.037 -0.025 0.000 0.635 234 A CB -1.063 17.924 19.000 -0.023 0.000 0.810 234 A HN 0.888 nan 8.150 nan 0.000 0.446 235 E N -0.051 120.141 120.200 -0.013 0.000 2.106 235 E HA -0.164 4.187 4.350 0.001 0.000 0.192 235 E C 2.154 178.750 176.600 -0.007 0.000 0.984 235 E CA 1.368 57.764 56.400 -0.006 0.000 0.806 235 E CB -0.283 29.415 29.700 -0.003 0.000 0.750 235 E HN 0.759 nan 8.360 nan 0.000 0.458 236 Q N -0.163 119.630 119.800 -0.011 0.000 2.084 236 Q HA -0.130 4.211 4.340 0.001 0.000 0.202 236 Q C 1.922 177.914 176.000 -0.013 0.000 0.978 236 Q CA 0.909 56.704 55.803 -0.013 0.000 0.844 236 Q CB -0.036 28.692 28.738 -0.017 0.000 0.898 236 Q HN 0.275 nan 8.270 nan 0.000 0.426 237 I N 0.664 121.224 120.570 -0.017 0.000 2.179 237 I HA -0.226 3.945 4.170 0.001 0.000 0.242 237 I C 2.372 178.484 176.117 -0.008 0.000 1.088 237 I CA 1.351 62.641 61.300 -0.018 0.000 1.357 237 I CB -1.630 36.352 38.000 -0.029 0.000 1.051 237 I HN 0.127 nan 8.210 nan 0.000 0.409 238 A N 0.718 123.533 122.820 -0.008 0.000 1.940 238 A HA -0.239 4.081 4.320 0.001 0.000 0.219 238 A C 1.996 179.586 177.584 0.011 0.000 1.176 238 A CA 2.005 54.039 52.037 -0.004 0.000 0.631 238 A CB -0.684 18.313 19.000 -0.004 0.000 0.814 238 A HN 0.373 nan 8.150 nan 0.000 0.446 239 D N 0.087 120.496 120.400 0.015 0.000 2.133 239 D HA -0.140 4.500 4.640 0.001 0.000 0.195 239 D C 2.195 178.533 176.300 0.064 0.000 0.997 239 D CA 1.661 55.680 54.000 0.032 0.000 0.840 239 D CB -0.404 40.404 40.800 0.013 0.000 0.947 239 D HN 0.462 nan 8.370 nan 0.000 0.452 240 A N 0.446 123.296 122.820 0.050 0.000 1.930 240 A HA -0.103 4.218 4.320 0.001 0.000 0.217 240 A C 2.547 180.203 177.584 0.120 0.000 1.175 240 A CA 1.023 53.118 52.037 0.095 0.000 0.627 240 A CB -0.553 18.479 19.000 0.053 0.000 0.815 240 A HN 0.150 nan 8.150 nan 0.000 0.443 241 V N 0.559 120.503 119.914 0.050 0.000 2.295 241 V HA -0.242 3.878 4.120 0.001 0.000 0.246 241 V C 2.421 178.519 176.094 0.006 0.000 1.049 241 V CA 1.693 63.998 62.300 0.008 0.000 1.024 241 V CB -0.711 31.094 31.823 -0.031 0.000 0.648 241 V HN 0.491 nan 8.190 nan 0.000 0.447 242 I N -0.201 120.387 120.570 0.030 0.000 2.163 242 I HA -0.256 3.915 4.170 0.001 0.000 0.243 242 I C 2.361 178.535 176.117 0.094 0.000 1.085 242 I CA 1.847 63.172 61.300 0.042 0.000 1.347 242 I CB -1.276 36.761 38.000 0.061 0.000 1.044 242 I HN 0.392 nan 8.210 nan 0.000 0.408 243 F N 1.634 121.582 119.950 -0.004 0.000 2.069 243 F HA -0.215 4.313 4.527 0.000 0.000 0.298 243 F C 2.386 178.190 175.800 0.007 0.000 1.113 243 F CA 1.671 59.675 58.000 0.006 0.000 1.214 243 F CB -0.597 38.405 39.000 0.003 0.000 0.978 243 F HN -0.062 nan 8.300 nan 0.000 0.474 244 L N 0.165 121.288 121.223 -0.167 0.000 2.131 244 L HA -0.155 4.185 4.340 0.001 0.000 0.210 244 L C 2.389 179.122 176.870 -0.228 0.000 1.092 244 L CA 1.212 55.879 54.840 -0.288 0.000 0.759 244 L CB -0.648 41.362 42.059 -0.081 0.000 0.903 244 L HN 0.311 nan 8.230 nan 0.000 0.435 245 V N -3.955 115.876 119.914 -0.139 0.000 3.306 245 V HA 0.049 4.169 4.120 0.001 0.000 0.264 245 V C 1.426 177.497 176.094 -0.039 0.000 1.149 245 V CA 0.338 62.588 62.300 -0.084 0.000 1.143 245 V CB -0.664 31.104 31.823 -0.093 0.000 0.767 245 V HN 0.399 nan 8.190 nan 0.000 0.476 246 S N 0.777 116.424 115.700 -0.088 0.000 2.624 246 S HA 0.515 4.985 4.470 0.001 0.000 0.263 246 S C 1.431 175.987 174.600 -0.073 0.000 1.287 246 S CA 0.181 58.357 58.200 -0.039 0.000 0.990 246 S CB 0.947 64.136 63.200 -0.019 0.000 0.950 246 S HN 0.613 nan 8.310 nan 0.000 0.561 247 G N 0.084 108.870 108.800 -0.023 0.000 2.559 247 G HA2 -0.027 3.933 3.960 0.001 0.000 0.216 247 G HA3 -0.027 3.933 3.960 0.001 0.000 0.216 247 G C 1.028 175.913 174.900 -0.025 0.000 1.126 247 G CA 0.357 45.446 45.100 -0.018 0.000 0.778 247 G HN 0.692 nan 8.290 nan 0.000 0.543 248 S N 0.099 115.777 115.700 -0.036 0.000 2.603 248 S HA 0.327 4.797 4.470 0.001 0.000 0.220 248 S C 1.686 176.218 174.600 -0.112 0.000 0.967 248 S CA 0.455 58.668 58.200 0.022 0.000 0.920 248 S CB 0.342 63.663 63.200 0.202 0.000 0.773 248 S HN 0.513 nan 8.310 nan 0.000 0.529 249 A N 0.332 122.960 122.820 -0.319 0.000 2.606 249 A HA 0.313 4.634 4.320 0.001 0.000 0.290 249 A C 1.411 178.912 177.584 -0.138 0.000 1.174 249 A CA -0.333 51.463 52.037 -0.402 0.000 0.958 249 A CB 0.135 18.636 19.000 -0.831 0.000 1.194 249 A HN 0.127 nan 8.150 nan 0.000 0.526 250 Q N -1.308 118.469 119.800 -0.039 0.000 2.364 250 Q HA -0.106 4.235 4.340 0.001 0.000 0.207 250 Q C 0.636 176.689 176.000 0.088 0.000 0.970 250 Q CA 1.222 57.036 55.803 0.019 0.000 0.888 250 Q CB -0.246 28.517 28.738 0.042 0.000 0.951 250 Q HN 0.852 nan 8.270 nan 0.000 0.469 251 Y N -0.298 119.986 120.300 -0.027 0.000 2.458 251 Y HA 0.267 4.818 4.550 0.001 0.000 0.256 251 Y C 0.190 176.086 175.900 -0.006 0.000 1.159 251 Y CA -0.353 57.743 58.100 -0.008 0.000 1.261 251 Y CB 0.624 39.087 38.460 0.006 0.000 1.119 251 Y HN -0.119 nan 8.280 nan 0.000 0.524 252 I N 1.072 121.649 120.570 0.013 0.000 2.304 252 I HA 0.247 4.417 4.170 0.001 0.000 0.291 252 I C 0.049 176.124 176.117 -0.069 0.000 1.018 252 I CA -0.066 61.224 61.300 -0.017 0.000 1.260 252 I CB 1.133 39.131 38.000 -0.002 0.000 1.390 252 I HN -0.060 nan 8.210 nan 0.000 0.475 253 T N 3.591 118.096 114.554 -0.082 0.000 2.956 253 T HA 0.533 4.883 4.350 0.001 0.000 0.312 253 T C 0.408 175.077 174.700 -0.051 0.000 1.151 253 T CA 0.298 62.355 62.100 -0.072 0.000 1.024 253 T CB 1.484 70.300 68.868 -0.086 0.000 1.140 253 T HN 0.931 nan 8.240 nan 0.000 0.473 254 G N 2.400 111.179 108.800 -0.035 0.000 2.153 254 G HA2 -0.207 3.754 3.960 0.001 0.000 0.252 254 G HA3 -0.207 3.754 3.960 0.001 0.000 0.252 254 G C 0.113 175.006 174.900 -0.012 0.000 0.994 254 G CA 0.445 45.532 45.100 -0.022 0.000 0.698 254 G HN 0.957 nan 8.290 nan 0.000 0.521 255 S N -0.344 115.352 115.700 -0.006 0.000 2.489 255 S HA 0.727 5.198 4.470 0.001 0.000 0.291 255 S C 0.185 174.790 174.600 0.008 0.000 1.151 255 S CA -0.435 57.771 58.200 0.011 0.000 1.082 255 S CB 1.530 64.751 63.200 0.035 0.000 1.019 255 S HN 0.377 nan 8.310 nan 0.000 0.492 256 I N 3.291 123.865 120.570 0.007 0.000 2.382 256 I HA 0.385 4.556 4.170 0.001 0.000 0.286 256 I C -0.660 175.464 176.117 0.011 0.000 1.002 256 I CA -0.302 60.998 61.300 0.000 0.000 1.135 256 I CB 1.021 39.010 38.000 -0.019 0.000 1.288 256 I HN 0.448 nan 8.210 nan 0.000 0.448 257 I N 6.804 127.387 120.570 0.022 0.000 2.312 257 I HA 0.226 4.397 4.170 0.001 0.000 0.291 257 I C 0.262 176.383 176.117 0.006 0.000 1.031 257 I CA -0.648 60.668 61.300 0.027 0.000 1.293 257 I CB 0.583 38.617 38.000 0.056 0.000 1.403 257 I HN 0.463 nan 8.210 nan 0.000 0.484 258 K N 5.313 125.712 120.400 -0.002 0.000 2.368 258 K HA 0.305 4.625 4.320 0.001 0.000 0.282 258 K C -0.570 176.023 176.600 -0.013 0.000 1.035 258 K CA -0.212 56.069 56.287 -0.010 0.000 0.973 258 K CB 1.289 33.784 32.500 -0.009 0.000 0.957 258 K HN 0.357 nan 8.250 nan 0.000 0.474 259 V N 4.189 124.092 119.914 -0.017 0.000 2.313 259 V HA 0.049 4.169 4.120 0.001 0.000 0.262 259 V C -0.290 175.791 176.094 -0.023 0.000 1.011 259 V CA -0.441 61.847 62.300 -0.021 0.000 0.858 259 V CB 0.385 32.196 31.823 -0.020 0.000 1.104 259 V HN 0.911 nan 8.190 nan 0.000 0.456 260 D N 1.340 121.729 120.400 -0.017 0.000 2.538 260 D HA 0.148 4.788 4.640 0.001 0.000 0.241 260 D C 1.361 177.658 176.300 -0.004 0.000 1.297 260 D CA 0.434 54.426 54.000 -0.012 0.000 0.804 260 D CB 0.630 41.426 40.800 -0.007 0.000 1.122 260 D HN 0.600 nan 8.370 nan 0.000 0.519 261 G N 0.622 109.418 108.800 -0.008 0.000 2.233 261 G HA2 -0.104 3.856 3.960 0.001 0.000 0.270 261 G HA3 -0.104 3.856 3.960 0.001 0.000 0.270 261 G C 1.285 176.184 174.900 -0.002 0.000 1.011 261 G CA 0.855 45.952 45.100 -0.005 0.000 0.762 261 G HN 1.462 nan 8.290 nan 0.000 0.511 262 G N -1.789 107.010 108.800 -0.002 0.000 2.157 262 G HA2 -0.164 3.796 3.960 0.001 0.000 0.248 262 G HA3 -0.164 3.796 3.960 0.001 0.000 0.248 262 G C 1.171 176.074 174.900 0.005 0.000 0.979 262 G CA 1.050 46.150 45.100 -0.001 0.000 0.650 262 G HN 1.577 nan 8.290 nan 0.000 0.529 263 L N 2.150 123.382 121.223 0.016 0.000 2.043 263 L HA -0.021 4.319 4.340 0.001 0.000 0.212 263 L C 2.909 179.800 176.870 0.035 0.000 1.075 263 L CA 3.409 58.270 54.840 0.034 0.000 0.752 263 L CB -0.605 41.491 42.059 0.061 0.000 0.891 263 L HN 0.822 nan 8.230 nan 0.000 0.432 264 S N -1.561 114.157 115.700 0.030 0.000 2.507 264 S HA -0.093 4.378 4.470 0.001 0.000 0.235 264 S C 1.795 176.412 174.600 0.029 0.000 0.988 264 S CA 1.006 59.226 58.200 0.034 0.000 0.944 264 S CB -0.763 62.452 63.200 0.025 0.000 0.762 264 S HN 0.535 nan 8.310 nan 0.000 0.526 265 L N 1.307 122.540 121.223 0.016 0.000 2.558 265 L HA 0.241 4.581 4.340 0.001 0.000 0.225 265 L C 0.001 176.870 176.870 -0.002 0.000 1.128 265 L CA -0.101 54.747 54.840 0.013 0.000 0.868 265 L CB -0.127 41.935 42.059 0.004 0.000 1.006 265 L HN 0.181 nan 8.230 nan 0.000 0.454 266 V N 0.745 120.646 119.914 -0.021 0.000 2.408 266 V HA 0.064 4.185 4.120 0.001 0.000 0.267 266 V C 0.232 176.286 176.094 -0.067 0.000 1.047 266 V CA -0.838 61.404 62.300 -0.097 0.000 0.937 266 V CB 0.161 31.926 31.823 -0.098 0.000 0.999 266 V HN 0.362 nan 8.190 nan 0.000 0.472 267 H N 3.551 122.629 119.070 0.013 0.000 2.730 267 H HA 0.664 5.221 4.556 0.002 0.000 0.376 267 H C 0.498 175.830 175.328 0.006 0.000 1.299 267 H CA 0.040 56.095 56.048 0.012 0.000 1.447 267 H CB 0.287 30.055 29.762 0.009 0.000 1.493 267 H HN 0.732 nan 8.280 nan 0.000 0.619 268 A N 0.000 122.966 122.820 0.243 0.000 2.254 268 A HA 0.000 4.320 4.320 0.001 0.000 0.244 268 A CA 0.000 52.126 52.037 0.148 0.000 0.836 268 A CB 0.000 19.056 19.000 0.094 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486