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 3jqe_1_D DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.544 176.600 -0.094 0.000 1.382 2 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 2 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 3 A N 4.395 127.144 122.820 -0.118 0.000 2.401 3 A HA 0.527 4.848 4.320 0.001 0.000 0.259 3 A C -2.218 175.245 177.584 -0.201 0.000 1.103 3 A CA -0.963 50.962 52.037 -0.188 0.000 0.789 3 A CB 0.084 18.961 19.000 -0.205 0.000 1.035 3 A HN 0.313 nan 8.150 nan 0.000 0.491 4 P HA 0.376 nan 4.420 nan 0.000 0.272 4 P C -0.472 176.774 177.300 -0.091 0.000 1.240 4 P CA 0.033 63.010 63.100 -0.204 0.000 0.791 4 P CB 1.039 32.526 31.700 -0.355 0.000 0.978 5 A N 0.736 123.591 122.820 0.057 0.000 2.374 5 A HA 0.761 5.082 4.320 0.001 0.000 0.317 5 A C -0.896 176.808 177.584 0.201 0.000 1.094 5 A CA -0.642 51.443 52.037 0.079 0.000 0.765 5 A CB 1.487 20.501 19.000 0.023 0.000 1.268 5 A HN 0.599 nan 8.150 nan 0.000 0.438 6 A N 0.967 123.870 122.820 0.138 0.000 2.393 6 A HA 0.673 4.994 4.320 0.001 0.000 0.306 6 A C -0.943 176.689 177.584 0.080 0.000 1.050 6 A CA -0.450 51.611 52.037 0.040 0.000 0.724 6 A CB 1.325 20.205 19.000 -0.200 0.000 1.248 6 A HN 1.125 nan 8.150 nan 0.000 0.424 7 V N 2.392 122.353 119.914 0.078 0.000 2.407 7 V HA 0.449 4.570 4.120 0.001 0.000 0.278 7 V C -0.354 175.759 176.094 0.031 0.000 1.037 7 V CA -0.288 62.063 62.300 0.086 0.000 0.900 7 V CB 1.367 33.251 31.823 0.102 0.000 0.983 7 V HN 0.625 nan 8.190 nan 0.000 0.459 8 V N 4.310 124.260 119.914 0.061 0.000 2.407 8 V HA 0.412 4.532 4.120 0.001 0.000 0.291 8 V C 0.362 176.520 176.094 0.107 0.000 1.018 8 V CA -0.611 61.716 62.300 0.044 0.000 0.842 8 V CB 1.933 33.776 31.823 0.032 0.000 0.996 8 V HN 0.995 nan 8.190 nan 0.000 0.426 9 T N 0.757 115.357 114.554 0.077 0.000 2.904 9 T HA 0.530 4.881 4.350 0.001 0.000 0.290 9 T C 1.031 175.886 174.700 0.259 0.000 1.018 9 T CA 0.323 62.520 62.100 0.161 0.000 1.075 9 T CB 1.356 70.172 68.868 -0.087 0.000 0.986 9 T HN 1.947 nan 8.240 nan 0.000 0.523 10 G N 0.957 110.055 108.800 0.497 0.000 2.393 10 G HA2 -0.001 3.959 3.960 0.001 0.000 0.299 10 G HA3 -0.001 3.959 3.960 0.001 0.000 0.299 10 G C 0.612 175.604 174.900 0.153 0.000 0.990 10 G CA 0.022 45.278 45.100 0.260 0.000 1.118 10 G HN 1.555 nan 8.290 nan 0.000 0.513 11 A N -0.859 122.048 122.820 0.146 0.000 2.387 11 A HA 0.738 5.059 4.320 0.001 0.000 0.234 11 A C 2.223 179.841 177.584 0.057 0.000 1.253 11 A CA 1.185 53.276 52.037 0.090 0.000 0.894 11 A CB 0.026 19.082 19.000 0.093 0.000 0.963 11 A HN 1.692 nan 8.150 nan 0.000 0.508 12 A N -0.024 122.830 122.820 0.056 0.000 2.016 12 A HA 0.176 4.497 4.320 0.001 0.000 0.217 12 A C 1.062 178.645 177.584 -0.002 0.000 1.162 12 A CA 0.929 52.970 52.037 0.005 0.000 0.662 12 A CB 0.085 19.073 19.000 -0.020 0.000 0.812 12 A HN 0.410 nan 8.150 nan 0.000 0.450 13 K N -2.105 118.306 120.400 0.018 0.000 2.480 13 K HA 0.581 4.901 4.320 0.001 0.000 0.258 13 K C -0.024 176.583 176.600 0.012 0.000 0.990 13 K CA -0.987 55.306 56.287 0.010 0.000 0.857 13 K CB 2.148 34.658 32.500 0.017 0.000 1.384 13 K HN 0.267 nan 8.250 nan 0.000 0.446 14 R N -0.305 120.196 120.500 0.002 0.000 3.853 14 R HA -0.321 4.019 4.340 0.001 0.000 0.440 14 R C 1.519 177.815 176.300 -0.006 0.000 0.241 14 R CA 1.697 57.794 56.100 -0.005 0.000 1.395 14 R CB -1.503 28.793 30.300 -0.006 0.000 0.984 14 R HN 0.619 nan 8.270 nan 0.000 0.570 15 I N 0.378 120.941 120.570 -0.011 0.000 2.286 15 I HA -0.144 4.026 4.170 0.001 0.000 0.245 15 I C 2.534 178.649 176.117 -0.003 0.000 1.104 15 I CA 1.695 62.987 61.300 -0.015 0.000 1.397 15 I CB -0.640 37.342 38.000 -0.029 0.000 1.072 15 I HN 0.761 nan 8.210 nan 0.000 0.417 16 G N 0.719 109.525 108.800 0.010 0.000 2.440 16 G HA2 -0.291 3.669 3.960 0.001 0.000 0.218 16 G HA3 -0.291 3.669 3.960 0.001 0.000 0.218 16 G C 1.789 176.701 174.900 0.020 0.000 1.154 16 G CA 0.688 45.802 45.100 0.022 0.000 0.767 16 G HN 0.269 nan 8.290 nan 0.000 0.552 17 R N 0.518 121.028 120.500 0.016 0.000 2.070 17 R HA -0.018 4.323 4.340 0.001 0.000 0.233 17 R C 2.901 179.203 176.300 0.005 0.000 1.137 17 R CA 1.549 57.654 56.100 0.009 0.000 0.945 17 R CB -0.458 29.843 30.300 0.001 0.000 0.845 17 R HN 0.284 nan 8.270 nan 0.000 0.430 18 A N 0.879 123.700 122.820 0.002 0.000 1.972 18 A HA -0.139 4.182 4.320 0.001 0.000 0.219 18 A C 2.138 179.725 177.584 0.004 0.000 1.169 18 A CA 1.349 53.388 52.037 0.003 0.000 0.635 18 A CB -0.459 18.540 19.000 -0.001 0.000 0.810 18 A HN 0.383 nan 8.150 nan 0.000 0.446 19 I N -0.433 120.136 120.570 -0.001 0.000 2.202 19 I HA -0.257 3.914 4.170 0.001 0.000 0.242 19 I C 2.994 179.106 176.117 -0.008 0.000 1.091 19 I CA 0.983 62.277 61.300 -0.011 0.000 1.368 19 I CB -0.370 37.617 38.000 -0.022 0.000 1.058 19 I HN 0.352 nan 8.210 nan 0.000 0.410 20 A N 0.515 123.337 122.820 0.004 0.000 1.883 20 A HA -0.179 4.142 4.320 0.001 0.000 0.217 20 A C 2.439 180.049 177.584 0.044 0.000 1.186 20 A CA 2.012 54.060 52.037 0.018 0.000 0.624 20 A CB -1.071 17.942 19.000 0.021 0.000 0.822 20 A HN 0.238 nan 8.150 nan 0.000 0.444 21 V N 0.167 120.102 119.914 0.034 0.000 2.295 21 V HA -0.278 3.843 4.120 0.001 0.000 0.246 21 V C 2.515 178.664 176.094 0.093 0.000 1.049 21 V CA 2.365 64.700 62.300 0.057 0.000 1.024 21 V CB -0.647 31.193 31.823 0.029 0.000 0.648 21 V HN 0.519 nan 8.190 nan 0.000 0.447 22 K N -0.434 120.000 120.400 0.058 0.000 2.057 22 K HA -0.079 4.241 4.320 0.001 0.000 0.206 22 K C 2.157 178.801 176.600 0.073 0.000 1.050 22 K CA 1.224 57.545 56.287 0.056 0.000 0.935 22 K CB -0.310 32.210 32.500 0.033 0.000 0.715 22 K HN 0.362 nan 8.250 nan 0.000 0.439 23 L N 0.256 121.509 121.223 0.050 0.000 2.042 23 L HA -0.246 4.095 4.340 0.001 0.000 0.210 23 L C 2.738 179.727 176.870 0.198 0.000 1.076 23 L CA 1.336 56.206 54.840 0.050 0.000 0.749 23 L CB -0.589 41.391 42.059 -0.132 0.000 0.893 23 L HN 0.395 nan 8.230 nan 0.000 0.432 24 H N 0.138 119.248 119.070 0.066 0.000 2.389 24 H HA -0.158 4.399 4.556 0.001 0.000 0.299 24 H C 2.137 177.492 175.328 0.046 0.000 1.081 24 H CA 1.651 57.732 56.048 0.056 0.000 1.345 24 H CB 0.304 30.080 29.762 0.023 0.000 1.393 24 H HN 0.460 nan 8.280 nan 0.000 0.520 25 Q N -0.496 119.353 119.800 0.081 0.000 2.167 25 Q HA -0.064 4.276 4.340 0.001 0.000 0.202 25 Q C 1.953 177.948 176.000 -0.008 0.000 0.970 25 Q CA 1.623 57.439 55.803 0.022 0.000 0.855 25 Q CB 0.252 29.027 28.738 0.061 0.000 0.911 25 Q HN 0.358 nan 8.270 nan 0.000 0.438 26 T N -1.190 113.390 114.554 0.043 0.000 3.072 26 T HA 0.052 4.402 4.350 0.001 0.000 0.266 26 T C 1.143 175.827 174.700 -0.027 0.000 1.127 26 T CA 0.983 63.116 62.100 0.054 0.000 1.107 26 T CB 0.214 69.180 68.868 0.164 0.000 0.910 26 T HN 0.601 nan 8.240 nan 0.000 0.513 27 G N -0.128 108.619 108.800 -0.090 0.000 2.260 27 G HA2 -0.167 3.793 3.960 0.001 0.000 0.179 27 G HA3 -0.167 3.793 3.960 0.001 0.000 0.179 27 G C -0.101 174.637 174.900 -0.271 0.000 1.002 27 G CA -0.811 44.161 45.100 -0.214 0.000 0.677 27 G HN 0.476 nan 8.290 nan 0.000 0.486 28 Y N 2.095 122.298 120.300 -0.162 0.000 2.425 28 Y HA 0.515 5.065 4.550 0.001 0.000 0.331 28 Y C 1.526 177.306 175.900 -0.200 0.000 1.157 28 Y CA -0.082 57.926 58.100 -0.154 0.000 1.372 28 Y CB 0.504 38.914 38.460 -0.084 0.000 1.253 28 Y HN 0.098 nan 8.280 nan 0.000 0.536 29 R N 2.127 122.510 120.500 -0.194 0.000 2.490 29 R HA 0.439 4.779 4.340 0.001 0.000 0.280 29 R C -0.880 175.232 176.300 -0.314 0.000 1.077 29 R CA -0.609 55.200 56.100 -0.485 0.000 1.065 29 R CB 0.578 30.108 30.300 -1.282 0.000 1.003 29 R HN 0.522 nan 8.270 nan 0.000 0.470 30 V N -0.362 119.480 119.914 -0.121 0.000 2.656 30 V HA 0.491 4.611 4.120 0.001 0.000 0.307 30 V C -0.257 176.035 176.094 0.329 0.000 1.051 30 V CA -0.997 61.374 62.300 0.119 0.000 0.893 30 V CB 2.032 33.921 31.823 0.111 0.000 0.999 30 V HN 0.389 nan 8.190 nan 0.000 0.426 31 V N 6.068 126.173 119.914 0.319 0.000 2.364 31 V HA 0.423 4.543 4.120 0.001 0.000 0.272 31 V C 0.207 176.418 176.094 0.194 0.000 1.036 31 V CA -0.157 62.306 62.300 0.272 0.000 0.880 31 V CB 1.163 33.123 31.823 0.229 0.000 0.991 31 V HN 0.812 nan 8.190 nan 0.000 0.460 32 I N 5.900 126.579 120.570 0.182 0.000 2.276 32 I HA 0.217 4.387 4.170 0.001 0.000 0.290 32 I C 0.634 176.885 176.117 0.223 0.000 1.109 32 I CA -0.124 61.275 61.300 0.165 0.000 1.229 32 I CB -0.030 38.038 38.000 0.114 0.000 1.452 32 I HN 0.661 nan 8.210 nan 0.000 0.497 33 H N 7.795 126.950 119.070 0.142 0.000 2.652 33 H HA 0.238 4.795 4.556 0.001 0.000 0.349 33 H C -1.380 174.075 175.328 0.212 0.000 1.099 33 H CA 0.097 56.220 56.048 0.125 0.000 1.417 33 H CB 0.986 30.781 29.762 0.056 0.000 1.457 33 H HN 0.563 nan 8.280 nan 0.000 0.568 34 Y N 1.986 121.758 120.300 -0.880 0.000 2.670 34 Y HA 0.258 4.809 4.550 0.001 0.000 0.334 34 Y C 0.083 175.672 175.900 -0.518 0.000 1.185 34 Y CA -0.907 56.848 58.100 -0.576 0.000 1.053 34 Y CB 1.107 39.442 38.460 -0.209 0.000 1.298 34 Y HN 0.694 nan 8.280 nan 0.000 0.459 35 H N 0.096 119.033 119.070 -0.222 0.000 2.249 35 H HA 0.273 4.830 4.556 0.001 0.000 0.261 35 H C 0.016 175.374 175.328 0.049 0.000 0.976 35 H CA 0.452 56.410 56.048 -0.150 0.000 1.322 35 H CB 0.657 30.424 29.762 0.008 0.000 1.418 35 H HN 0.726 nan 8.280 nan 0.000 0.561 36 N N 0.437 119.068 118.700 -0.115 0.000 2.368 36 N HA 0.034 4.775 4.740 0.001 0.000 0.178 36 N C 0.092 175.637 175.510 0.057 0.000 1.076 36 N CA 0.221 53.195 53.050 -0.127 0.000 0.889 36 N CB 0.737 39.110 38.487 -0.190 0.000 1.040 36 N HN 0.037 nan 8.380 nan 0.000 0.463 37 S N 1.297 117.074 115.700 0.128 0.000 3.983 37 S HA 0.321 4.792 4.470 0.001 0.000 0.194 37 S C 1.352 175.791 174.600 -0.268 0.000 1.464 37 S CA -0.351 57.838 58.200 -0.018 0.000 1.021 37 S CB 0.284 63.480 63.200 -0.007 0.000 1.424 37 S HN 0.311 nan 8.310 nan 0.000 0.473 38 A N 2.201 124.853 122.820 -0.280 0.000 1.877 38 A HA -0.132 4.188 4.320 0.001 0.000 0.216 38 A C 2.032 179.364 177.584 -0.419 0.000 1.186 38 A CA 1.125 52.820 52.037 -0.569 0.000 0.620 38 A CB -0.325 18.585 19.000 -0.149 0.000 0.822 38 A HN 0.616 nan 8.150 nan 0.000 0.443 39 E N -0.145 119.924 120.200 -0.219 0.000 2.058 39 E HA -0.161 4.189 4.350 0.001 0.000 0.194 39 E C 2.349 178.852 176.600 -0.162 0.000 0.997 39 E CA 1.068 57.376 56.400 -0.154 0.000 0.801 39 E CB -0.346 29.298 29.700 -0.093 0.000 0.746 39 E HN 0.605 nan 8.360 nan 0.000 0.450 40 A N 1.686 124.411 122.820 -0.160 0.000 1.902 40 A HA -0.131 4.189 4.320 0.001 0.000 0.217 40 A C 2.442 179.928 177.584 -0.163 0.000 1.181 40 A CA 1.774 53.733 52.037 -0.129 0.000 0.623 40 A CB -0.722 18.223 19.000 -0.092 0.000 0.818 40 A HN 0.295 nan 8.150 nan 0.000 0.443 41 A N -0.522 122.129 122.820 -0.282 0.000 1.865 41 A HA -0.080 4.241 4.320 0.001 0.000 0.217 41 A C 2.256 179.718 177.584 -0.203 0.000 1.191 41 A CA 2.070 53.928 52.037 -0.298 0.000 0.623 41 A CB -1.072 17.510 19.000 -0.696 0.000 0.826 41 A HN 0.446 nan 8.150 nan 0.000 0.444 42 V N -0.408 119.370 119.914 -0.227 0.000 2.358 42 V HA -0.201 3.919 4.120 0.001 0.000 0.246 42 V C 2.813 178.854 176.094 -0.088 0.000 1.047 42 V CA 2.251 64.473 62.300 -0.130 0.000 1.035 42 V CB -0.798 30.952 31.823 -0.121 0.000 0.658 42 V HN 0.695 nan 8.190 nan 0.000 0.452 43 S N -0.086 115.559 115.700 -0.092 0.000 2.370 43 S HA -0.228 4.243 4.470 0.001 0.000 0.226 43 S C 1.969 176.532 174.600 -0.062 0.000 1.033 43 S CA 2.155 60.314 58.200 -0.067 0.000 1.011 43 S CB -0.356 62.805 63.200 -0.065 0.000 0.852 43 S HN 0.431 nan 8.310 nan 0.000 0.457 44 L N 1.809 122.991 121.223 -0.069 0.000 2.027 44 L HA 0.146 4.486 4.340 0.001 0.000 0.206 44 L C 2.570 179.395 176.870 -0.074 0.000 1.074 44 L CA 2.143 56.944 54.840 -0.066 0.000 0.745 44 L CB -1.335 40.690 42.059 -0.057 0.000 0.898 44 L HN 0.323 nan 8.230 nan 0.000 0.433 45 A N -0.573 122.213 122.820 -0.057 0.000 1.892 45 A HA -0.283 4.037 4.320 0.001 0.000 0.218 45 A C 1.993 179.551 177.584 -0.043 0.000 1.188 45 A CA 2.109 54.123 52.037 -0.039 0.000 0.631 45 A CB -1.076 17.923 19.000 -0.003 0.000 0.822 45 A HN 0.552 nan 8.150 nan 0.000 0.447 46 D N -0.511 119.866 120.400 -0.037 0.000 2.106 46 D HA -0.172 4.468 4.640 0.001 0.000 0.191 46 D C 1.946 178.225 176.300 -0.035 0.000 0.997 46 D CA 1.559 55.541 54.000 -0.029 0.000 0.834 46 D CB -0.421 40.362 40.800 -0.029 0.000 0.956 46 D HN 0.630 nan 8.370 nan 0.000 0.448 47 E N -0.076 120.095 120.200 -0.049 0.000 2.033 47 E HA -0.171 4.179 4.350 0.001 0.000 0.199 47 E C 2.402 178.958 176.600 -0.074 0.000 1.011 47 E CA 0.766 57.136 56.400 -0.050 0.000 0.815 47 E CB -0.186 29.481 29.700 -0.056 0.000 0.755 47 E HN 0.257 nan 8.360 nan 0.000 0.451 48 L N 0.995 122.119 121.223 -0.165 0.000 2.046 48 L HA -0.212 4.129 4.340 0.001 0.000 0.208 48 L C 2.203 178.992 176.870 -0.135 0.000 1.077 48 L CA 0.871 55.490 54.840 -0.369 0.000 0.747 48 L CB -0.577 41.039 42.059 -0.739 0.000 0.896 48 L HN 0.134 nan 8.230 nan 0.000 0.432 49 N N 0.349 119.018 118.700 -0.052 0.000 2.244 49 N HA -0.133 4.607 4.740 0.001 0.000 0.183 49 N C 1.744 177.279 175.510 0.043 0.000 1.016 49 N CA 0.985 54.055 53.050 0.035 0.000 0.866 49 N CB -0.068 38.443 38.487 0.039 0.000 0.980 49 N HN 0.376 nan 8.380 nan 0.000 0.430 50 K N 0.731 121.143 120.400 0.021 0.000 2.063 50 K HA -0.163 4.157 4.320 0.001 0.000 0.208 50 K C 1.819 178.445 176.600 0.044 0.000 1.048 50 K CA 1.082 57.384 56.287 0.025 0.000 0.928 50 K CB 0.011 32.518 32.500 0.012 0.000 0.713 50 K HN 0.063 nan 8.250 nan 0.000 0.442 51 E N 0.771 121.011 120.200 0.067 0.000 2.028 51 E HA -0.052 4.298 4.350 0.001 0.000 0.191 51 E C -0.094 176.568 176.600 0.104 0.000 0.988 51 E CA 1.284 57.744 56.400 0.101 0.000 0.799 51 E CB 0.352 30.155 29.700 0.171 0.000 0.755 51 E HN 0.045 nan 8.360 nan 0.000 0.447 52 R N 0.089 120.680 120.500 0.151 0.000 2.502 52 R HA 0.331 4.671 4.340 0.001 0.000 0.298 52 R C -0.997 175.369 176.300 0.111 0.000 1.018 52 R CA -0.309 55.852 56.100 0.102 0.000 0.899 52 R CB 1.997 32.330 30.300 0.055 0.000 1.181 52 R HN 0.072 nan 8.270 nan 0.000 0.444 53 S N 2.647 118.391 115.700 0.074 0.000 2.560 53 S HA 0.048 4.519 4.470 0.001 0.000 0.284 53 S C 0.491 175.150 174.600 0.097 0.000 1.327 53 S CA -0.602 57.643 58.200 0.075 0.000 1.055 53 S CB 0.370 63.603 63.200 0.054 0.000 0.868 53 S HN 0.775 nan 8.310 nan 0.000 0.506 54 N N -0.003 118.770 118.700 0.122 0.000 2.758 54 N HA -0.146 4.594 4.740 0.001 0.000 0.248 54 N C 0.459 176.128 175.510 0.266 0.000 1.076 54 N CA 1.326 54.486 53.050 0.183 0.000 0.696 54 N CB -2.049 36.527 38.487 0.150 0.000 0.979 54 N HN 1.038 nan 8.380 nan 0.000 0.550 55 T N -4.275 110.412 114.554 0.222 0.000 3.091 55 T HA 0.618 4.969 4.350 0.001 0.000 0.277 55 T C 0.286 175.073 174.700 0.145 0.000 0.996 55 T CA 0.372 62.534 62.100 0.103 0.000 0.897 55 T CB 0.907 69.872 68.868 0.162 0.000 1.109 55 T HN 0.531 nan 8.240 nan 0.000 0.534 56 A N 1.211 124.219 122.820 0.313 0.000 2.488 56 A HA 0.758 5.079 4.320 0.001 0.000 0.295 56 A C -0.791 176.962 177.584 0.280 0.000 1.045 56 A CA -0.694 51.511 52.037 0.281 0.000 0.703 56 A CB 1.641 20.669 19.000 0.047 0.000 1.271 56 A HN 1.059 nan 8.150 nan 0.000 0.400 57 V N 0.509 120.589 119.914 0.277 0.000 3.007 57 V HA 0.929 5.049 4.120 0.001 0.000 0.311 57 V C 0.069 176.242 176.094 0.132 0.000 1.120 57 V CA -0.477 61.902 62.300 0.131 0.000 0.980 57 V CB 1.131 32.957 31.823 0.007 0.000 1.033 57 V HN 1.831 nan 8.190 nan 0.000 0.429 58 V N 0.261 120.244 119.914 0.116 0.000 2.863 58 V HA 0.854 4.975 4.120 0.001 0.000 0.307 58 V C 0.047 176.253 176.094 0.186 0.000 1.061 58 V CA -0.255 62.155 62.300 0.183 0.000 1.024 58 V CB 1.246 33.192 31.823 0.205 0.000 1.049 58 V HN 1.676 nan 8.190 nan 0.000 0.471 59 C N 4.447 123.871 119.300 0.207 0.000 2.620 59 C HA 0.413 4.874 4.460 0.001 0.000 0.356 59 C C -0.557 174.358 174.990 -0.125 0.000 1.082 59 C CA -0.366 58.705 59.018 0.088 0.000 1.293 59 C CB 0.877 28.685 27.740 0.114 0.000 1.836 59 C HN 1.104 nan 8.230 nan 0.000 0.453 60 Q N 3.338 122.952 119.800 -0.311 0.000 2.288 60 Q HA 0.677 5.017 4.340 0.001 0.000 0.258 60 Q C -0.437 175.430 176.000 -0.221 0.000 0.957 60 Q CA 0.355 55.736 55.803 -0.703 0.000 0.919 60 Q CB 1.646 30.007 28.738 -0.628 0.000 1.185 60 Q HN 1.035 nan 8.270 nan 0.000 0.408 61 A N 3.824 126.584 122.820 -0.100 0.000 2.566 61 A HA 0.334 4.654 4.320 0.001 0.000 0.297 61 A C -1.472 176.207 177.584 0.159 0.000 1.059 61 A CA -0.799 51.299 52.037 0.103 0.000 0.691 61 A CB 1.424 20.503 19.000 0.132 0.000 1.282 61 A HN 0.676 nan 8.150 nan 0.000 0.401 62 D N 1.605 122.022 120.400 0.030 0.000 2.277 62 D HA 0.421 5.061 4.640 0.001 0.000 0.249 62 D C 0.259 176.475 176.300 -0.141 0.000 1.134 62 D CA -0.074 53.787 54.000 -0.231 0.000 0.863 62 D CB 0.841 41.560 40.800 -0.134 0.000 1.143 62 D HN 0.378 nan 8.370 nan 0.000 0.458 63 L N 2.926 124.044 121.223 -0.175 0.000 2.741 63 L HA 0.151 4.492 4.340 0.001 0.000 0.237 63 L C 0.707 177.533 176.870 -0.073 0.000 1.178 63 L CA -0.192 54.589 54.840 -0.099 0.000 0.973 63 L CB 0.024 42.026 42.059 -0.095 0.000 1.255 63 L HN 0.278 nan 8.230 nan 0.000 0.498 64 T N 0.557 115.057 114.554 -0.089 0.000 2.940 64 T HA -0.034 4.316 4.350 0.001 0.000 0.309 64 T C 0.458 175.148 174.700 -0.015 0.000 1.056 64 T CA -0.030 62.049 62.100 -0.035 0.000 1.137 64 T CB 0.508 69.363 68.868 -0.022 0.000 0.976 64 T HN 0.119 nan 8.240 nan 0.000 0.547 65 N N 1.888 120.588 118.700 0.000 0.000 2.454 65 N HA 0.268 5.008 4.740 0.001 0.000 0.260 65 N C -0.342 175.172 175.510 0.007 0.000 1.218 65 N CA 0.283 53.337 53.050 0.006 0.000 0.904 65 N CB 0.262 38.753 38.487 0.007 0.000 1.065 65 N HN 0.804 nan 8.380 nan 0.000 0.462 66 S N 1.421 117.126 115.700 0.009 0.000 2.655 66 S HA 0.266 4.736 4.470 0.001 0.000 0.266 66 S C 0.147 174.754 174.600 0.012 0.000 1.149 66 S CA -0.974 57.232 58.200 0.010 0.000 0.818 66 S CB 0.176 63.382 63.200 0.009 0.000 1.130 66 S HN 0.594 nan 8.310 nan 0.000 0.476 67 N N -0.355 118.351 118.700 0.011 0.000 2.519 67 N HA -0.008 4.732 4.740 0.001 0.000 0.186 67 N C 0.874 176.390 175.510 0.011 0.000 1.062 67 N CA 1.087 54.144 53.050 0.012 0.000 0.910 67 N CB -0.183 38.309 38.487 0.010 0.000 0.958 67 N HN 0.412 nan 8.380 nan 0.000 0.445 68 V N 0.075 119.994 119.914 0.009 0.000 3.578 68 V HA 0.046 4.167 4.120 0.001 0.000 0.290 68 V C 1.600 177.697 176.094 0.004 0.000 1.376 68 V CA 0.113 62.417 62.300 0.006 0.000 1.083 68 V CB 0.243 32.069 31.823 0.006 0.000 0.911 68 V HN 0.188 nan 8.190 nan 0.000 0.433 69 L N 1.924 123.151 121.223 0.006 0.000 2.042 69 L HA -0.025 4.315 4.340 0.001 0.000 0.210 69 L C -0.215 176.656 176.870 0.003 0.000 1.076 69 L CA 2.578 57.420 54.840 0.002 0.000 0.749 69 L CB -1.336 40.728 42.059 0.007 0.000 0.893 69 L HN 0.248 nan 8.230 nan 0.000 0.432 70 P HA -0.191 nan 4.420 nan 0.000 0.216 70 P C 1.551 178.845 177.300 -0.010 0.000 1.153 70 P CA 2.140 65.242 63.100 0.003 0.000 0.858 70 P CB -0.208 31.500 31.700 0.014 0.000 0.789 71 A N -0.762 122.054 122.820 -0.006 0.000 1.902 71 A HA -0.169 4.152 4.320 0.001 0.000 0.217 71 A C 2.361 179.940 177.584 -0.009 0.000 1.181 71 A CA 2.168 54.200 52.037 -0.009 0.000 0.623 71 A CB -1.543 17.454 19.000 -0.005 0.000 0.818 71 A HN 0.123 nan 8.150 nan 0.000 0.443 72 S N -0.776 114.919 115.700 -0.008 0.000 2.368 72 S HA -0.203 4.268 4.470 0.001 0.000 0.225 72 S C 1.944 176.534 174.600 -0.017 0.000 1.030 72 S CA 1.491 59.685 58.200 -0.009 0.000 0.999 72 S CB -0.696 62.498 63.200 -0.011 0.000 0.844 72 S HN 0.727 nan 8.310 nan 0.000 0.459 73 C N 1.214 120.498 119.300 -0.028 0.000 2.446 73 C HA 0.002 4.463 4.460 0.001 0.000 0.277 73 C C 2.738 177.718 174.990 -0.018 0.000 1.275 73 C CA 0.708 59.703 59.018 -0.038 0.000 1.727 73 C CB -1.160 26.551 27.740 -0.048 0.000 2.010 73 C HN 0.614 nan 8.230 nan 0.000 0.486 74 E N 1.613 121.801 120.200 -0.019 0.000 2.085 74 E HA -0.232 4.119 4.350 0.001 0.000 0.194 74 E C 1.962 178.565 176.600 0.004 0.000 0.994 74 E CA 1.813 58.204 56.400 -0.015 0.000 0.801 74 E CB -0.270 29.414 29.700 -0.028 0.000 0.743 74 E HN 0.595 nan 8.360 nan 0.000 0.453 75 E N 0.006 120.209 120.200 0.005 0.000 2.152 75 E HA -0.081 4.269 4.350 0.001 0.000 0.192 75 E C 1.916 178.538 176.600 0.037 0.000 0.983 75 E CA 1.127 57.537 56.400 0.017 0.000 0.818 75 E CB -0.321 29.386 29.700 0.011 0.000 0.758 75 E HN 0.453 nan 8.360 nan 0.000 0.467 76 I N 0.319 120.910 120.570 0.035 0.000 2.179 76 I HA -0.259 3.912 4.170 0.001 0.000 0.242 76 I C 1.929 178.101 176.117 0.092 0.000 1.088 76 I CA 0.708 62.040 61.300 0.054 0.000 1.357 76 I CB -0.267 37.740 38.000 0.011 0.000 1.051 76 I HN 0.189 nan 8.210 nan 0.000 0.409 77 I N 0.738 121.372 120.570 0.107 0.000 2.226 77 I HA -0.257 3.914 4.170 0.001 0.000 0.245 77 I C 2.199 178.473 176.117 0.261 0.000 1.100 77 I CA 1.519 62.936 61.300 0.195 0.000 1.374 77 I CB -1.623 36.493 38.000 0.193 0.000 1.057 77 I HN 0.316 nan 8.210 nan 0.000 0.413 78 N N 0.989 119.782 118.700 0.154 0.000 2.149 78 N HA -0.135 4.606 4.740 0.001 0.000 0.188 78 N C 1.990 177.583 175.510 0.137 0.000 1.019 78 N CA 1.409 54.539 53.050 0.133 0.000 0.857 78 N CB -0.270 38.239 38.487 0.038 0.000 0.997 78 N HN 0.251 nan 8.380 nan 0.000 0.426 79 S N -0.300 115.453 115.700 0.089 0.000 2.402 79 S HA -0.097 4.374 4.470 0.001 0.000 0.229 79 S C 2.218 176.813 174.600 -0.007 0.000 1.021 79 S CA 0.516 58.735 58.200 0.032 0.000 0.974 79 S CB -0.407 62.812 63.200 0.031 0.000 0.800 79 S HN 0.505 nan 8.310 nan 0.000 0.484 80 C N 0.957 120.295 119.300 0.063 0.000 2.453 80 C HA -0.022 4.439 4.460 0.001 0.000 0.277 80 C C 2.229 177.181 174.990 -0.064 0.000 1.262 80 C CA 0.492 59.524 59.018 0.023 0.000 1.718 80 C CB -1.591 26.191 27.740 0.069 0.000 2.031 80 C HN 0.574 nan 8.230 nan 0.000 0.480 81 F N 0.872 120.826 119.950 0.007 0.000 2.171 81 F HA -0.052 4.475 4.527 0.001 0.000 0.300 81 F C 2.624 178.397 175.800 -0.046 0.000 1.090 81 F CA 1.979 59.976 58.000 -0.004 0.000 1.293 81 F CB -0.596 38.394 39.000 -0.018 0.000 1.013 81 F HN 0.178 nan 8.300 nan 0.000 0.486 82 R N 0.315 120.872 120.500 0.095 0.000 2.081 82 R HA -0.152 4.189 4.340 0.001 0.000 0.235 82 R C 2.253 178.482 176.300 -0.118 0.000 1.131 82 R CA 1.417 57.515 56.100 -0.003 0.000 0.960 82 R CB -0.409 29.882 30.300 -0.016 0.000 0.856 82 R HN 0.264 nan 8.270 nan 0.000 0.436 83 A N -0.619 122.018 122.820 -0.306 0.000 1.898 83 A HA 0.014 4.335 4.320 0.001 0.000 0.214 83 A C 1.432 178.678 177.584 -0.563 0.000 1.183 83 A CA 0.865 52.516 52.037 -0.643 0.000 0.622 83 A CB -0.092 18.151 19.000 -1.260 0.000 0.824 83 A HN 0.417 nan 8.150 nan 0.000 0.444 84 F N -1.931 118.016 119.950 -0.005 0.000 2.746 84 F HA 0.389 4.917 4.527 0.001 0.000 0.320 84 F C 1.685 177.454 175.800 -0.052 0.000 1.097 84 F CA 0.287 58.269 58.000 -0.031 0.000 1.195 84 F CB 0.758 39.731 39.000 -0.045 0.000 1.056 84 F HN 0.354 nan 8.300 nan 0.000 0.562 85 G N 2.106 110.957 108.800 0.085 0.000 2.189 85 G HA2 -0.307 3.653 3.960 0.001 0.000 0.267 85 G HA3 -0.307 3.653 3.960 0.001 0.000 0.267 85 G C 0.218 175.136 174.900 0.030 0.000 0.975 85 G CA 0.540 45.702 45.100 0.103 0.000 0.644 85 G HN 0.541 nan 8.290 nan 0.000 0.537 86 R N -2.395 117.936 120.500 -0.282 0.000 2.741 86 R HA 0.650 4.990 4.340 0.001 0.000 0.276 86 R C -1.585 174.211 176.300 -0.840 0.000 1.028 86 R CA -0.429 55.323 56.100 -0.579 0.000 0.865 86 R CB 0.854 31.053 30.300 -0.169 0.000 1.268 86 R HN 0.734 nan 8.270 nan 0.000 0.475 87 C N 1.680 120.524 119.300 -0.761 0.000 2.679 87 C HA 0.409 4.869 4.460 0.001 0.000 0.354 87 C C -0.117 174.839 174.990 -0.056 0.000 1.067 87 C CA -0.387 58.423 59.018 -0.347 0.000 1.317 87 C CB 0.764 28.288 27.740 -0.361 0.000 1.843 87 C HN 0.950 nan 8.230 nan 0.000 0.459 88 D N 2.181 122.670 120.400 0.147 0.000 2.324 88 D HA 0.143 4.784 4.640 0.001 0.000 0.212 88 D C 0.141 176.689 176.300 0.414 0.000 0.984 88 D CA 0.914 55.065 54.000 0.252 0.000 0.885 88 D CB 1.008 41.941 40.800 0.221 0.000 0.996 88 D HN 0.376 nan 8.370 nan 0.000 0.505 89 V N 1.856 121.960 119.914 0.317 0.000 2.638 89 V HA 0.299 4.419 4.120 0.001 0.000 0.306 89 V C -1.083 174.993 176.094 -0.031 0.000 1.052 89 V CA -0.850 61.486 62.300 0.060 0.000 0.885 89 V CB 2.841 34.583 31.823 -0.136 0.000 0.999 89 V HN -0.036 nan 8.190 nan 0.000 0.424 90 L N 6.409 127.445 121.223 -0.312 0.000 2.333 90 L HA 0.774 5.115 4.340 0.001 0.000 0.280 90 L C -0.770 175.960 176.870 -0.232 0.000 1.004 90 L CA -0.103 54.567 54.840 -0.284 0.000 0.820 90 L CB 1.904 43.659 42.059 -0.506 0.000 1.247 90 L HN 0.430 nan 8.230 nan 0.000 0.416 91 V N 5.049 124.878 119.914 -0.141 0.000 2.357 91 V HA 0.458 4.578 4.120 0.001 0.000 0.284 91 V C -0.241 175.803 176.094 -0.083 0.000 1.018 91 V CA -0.717 61.515 62.300 -0.114 0.000 0.841 91 V CB 1.256 33.023 31.823 -0.092 0.000 0.991 91 V HN 0.705 nan 8.190 nan 0.000 0.437 92 N N 3.960 122.607 118.700 -0.088 0.000 2.602 92 N HA 0.149 4.890 4.740 0.001 0.000 0.238 92 N C 0.649 176.135 175.510 -0.040 0.000 1.084 92 N CA 0.082 53.092 53.050 -0.067 0.000 0.952 92 N CB 1.006 39.448 38.487 -0.075 0.000 1.244 92 N HN 0.794 nan 8.380 nan 0.000 0.512 93 N N 1.338 120.029 118.700 -0.016 0.000 2.545 93 N HA 0.079 4.819 4.740 0.001 0.000 0.190 93 N C 0.262 175.793 175.510 0.035 0.000 1.043 93 N CA -0.119 52.935 53.050 0.006 0.000 0.879 93 N CB 0.235 38.732 38.487 0.016 0.000 1.210 93 N HN 0.370 nan 8.380 nan 0.000 0.437 94 A N 0.252 123.108 122.820 0.060 0.000 2.565 94 A HA 0.388 4.709 4.320 0.001 0.000 0.237 94 A C 0.041 177.674 177.584 0.082 0.000 1.053 94 A CA 0.565 52.661 52.037 0.099 0.000 0.755 94 A CB -0.173 18.910 19.000 0.139 0.000 0.980 94 A HN 0.326 nan 8.150 nan 0.000 0.506 95 S N 0.733 116.502 115.700 0.116 0.000 2.570 95 S HA 0.575 5.045 4.470 0.001 0.000 0.286 95 S C -0.554 174.160 174.600 0.189 0.000 1.143 95 S CA 0.036 58.321 58.200 0.142 0.000 0.921 95 S CB 0.762 64.057 63.200 0.158 0.000 1.108 95 S HN 2.071 nan 8.310 nan 0.000 0.456 96 A N 3.394 126.329 122.820 0.191 0.000 2.316 96 A HA 0.853 5.173 4.320 0.001 0.000 0.284 96 A C -0.786 176.952 177.584 0.257 0.000 1.115 96 A CA -0.436 51.728 52.037 0.212 0.000 0.812 96 A CB 0.290 19.383 19.000 0.155 0.000 1.064 96 A HN 1.394 nan 8.150 nan 0.000 0.489 97 F N 3.001 122.969 119.950 0.030 0.000 2.787 97 F HA 0.575 5.102 4.527 0.000 0.000 0.340 97 F C -1.552 174.309 175.800 0.101 0.000 1.232 97 F CA -0.499 57.459 58.000 -0.070 0.000 1.051 97 F CB 1.185 40.078 39.000 -0.178 0.000 1.330 97 F HN 0.784 nan 8.300 nan 0.000 0.522 98 Y N 4.090 124.147 120.300 -0.406 0.000 2.620 98 Y HA 0.657 5.208 4.550 0.001 0.000 0.331 98 Y C -3.287 172.031 175.900 -0.970 0.000 1.173 98 Y CA -2.923 54.867 58.100 -0.517 0.000 1.076 98 Y CB 0.425 38.740 38.460 -0.241 0.000 1.336 98 Y HN 0.264 nan 8.280 nan 0.000 0.459 99 P HA 0.244 nan 4.420 nan 0.000 0.271 99 P C -0.385 176.665 177.300 -0.417 0.000 1.218 99 P CA -0.044 62.316 63.100 -1.234 0.000 0.780 99 P CB 1.226 32.440 31.700 -0.811 0.000 0.901 100 T N -1.235 113.119 114.554 -0.333 0.000 3.209 100 T HA 0.364 4.714 4.350 0.001 0.000 0.366 100 T C -2.684 171.961 174.700 -0.091 0.000 1.293 100 T CA -2.174 59.857 62.100 -0.116 0.000 1.417 100 T CB 0.317 69.155 68.868 -0.050 0.000 1.013 100 T HN 0.177 nan 8.240 nan 0.000 0.572 101 P HA 0.213 nan 4.420 nan 0.000 0.268 101 P C 0.956 178.245 177.300 -0.018 0.000 1.205 101 P CA -0.523 62.553 63.100 -0.040 0.000 0.771 101 P CB 1.233 32.912 31.700 -0.035 0.000 0.858 102 L N 1.573 122.794 121.223 -0.003 0.000 2.217 102 L HA -0.016 4.324 4.340 0.001 0.000 0.211 102 L C 1.204 178.074 176.870 -0.000 0.000 1.107 102 L CA 0.939 55.780 54.840 0.001 0.000 0.783 102 L CB -0.241 41.823 42.059 0.009 0.000 0.919 102 L HN 0.178 nan 8.230 nan 0.000 0.442 114 K N 1.562 121.914 120.400 -0.080 0.000 2.118 114 K HA 0.542 4.863 4.320 0.001 0.000 0.264 114 K C 0.866 177.452 176.600 -0.023 0.000 1.000 114 K CA -0.196 56.060 56.287 -0.052 0.000 0.929 114 K CB 1.146 33.603 32.500 -0.070 0.000 1.021 114 K HN 0.223 nan 8.250 nan 0.000 0.463 115 T N -1.891 112.660 114.554 -0.005 0.000 2.860 115 T HA 0.001 4.351 4.350 0.001 0.000 0.299 115 T C 1.236 175.947 174.700 0.018 0.000 1.045 115 T CA -0.803 61.299 62.100 0.004 0.000 1.071 115 T CB 1.180 70.052 68.868 0.007 0.000 0.985 115 T HN 0.306 nan 8.240 nan 0.000 0.537 116 V N 1.407 121.331 119.914 0.016 0.000 2.407 116 V HA -0.136 3.984 4.120 0.001 0.000 0.248 116 V C 2.441 178.552 176.094 0.029 0.000 1.055 116 V CA 2.278 64.592 62.300 0.024 0.000 1.049 116 V CB -1.009 30.822 31.823 0.013 0.000 0.662 116 V HN 0.992 nan 8.190 nan 0.000 0.455 117 E N -0.005 120.208 120.200 0.022 0.000 2.070 117 E HA -0.208 4.143 4.350 0.001 0.000 0.197 117 E C 2.248 178.867 176.600 0.033 0.000 1.004 117 E CA 2.260 58.672 56.400 0.021 0.000 0.805 117 E CB -0.626 29.083 29.700 0.015 0.000 0.744 117 E HN 0.628 nan 8.360 nan 0.000 0.451 118 T N 0.757 115.335 114.554 0.040 0.000 2.777 118 T HA -0.161 4.189 4.350 0.001 0.000 0.266 118 T C 1.759 176.519 174.700 0.100 0.000 1.040 118 T CA 1.272 63.406 62.100 0.058 0.000 1.141 118 T CB -0.189 68.708 68.868 0.047 0.000 0.868 118 T HN 0.202 nan 8.240 nan 0.000 0.444 119 Q N 0.239 120.110 119.800 0.118 0.000 2.124 119 Q HA -0.053 4.288 4.340 0.001 0.000 0.202 119 Q C 2.551 178.605 176.000 0.091 0.000 0.977 119 Q CA 1.016 56.934 55.803 0.192 0.000 0.850 119 Q CB -0.350 28.509 28.738 0.202 0.000 0.901 119 Q HN 0.343 nan 8.270 nan 0.000 0.429 120 V N 1.046 120.992 119.914 0.053 0.000 2.261 120 V HA -0.291 3.830 4.120 0.001 0.000 0.246 120 V C 2.311 178.417 176.094 0.021 0.000 1.047 120 V CA 1.896 64.209 62.300 0.023 0.000 1.015 120 V CB -1.014 30.818 31.823 0.014 0.000 0.642 120 V HN 0.409 nan 8.190 nan 0.000 0.446 121 A N -0.443 122.396 122.820 0.032 0.000 1.908 121 A HA -0.272 4.049 4.320 0.001 0.000 0.218 121 A C 2.173 179.776 177.584 0.031 0.000 1.181 121 A CA 2.158 54.211 52.037 0.027 0.000 0.627 121 A CB -0.461 18.557 19.000 0.029 0.000 0.818 121 A HN 0.661 nan 8.150 nan 0.000 0.445 122 E N -0.452 119.784 120.200 0.060 0.000 2.046 122 E HA -0.051 4.300 4.350 0.001 0.000 0.190 122 E C 2.034 178.653 176.600 0.031 0.000 0.982 122 E CA 1.035 57.478 56.400 0.072 0.000 0.800 122 E CB -0.232 29.572 29.700 0.172 0.000 0.756 122 E HN 0.602 nan 8.360 nan 0.000 0.449 123 L N 0.801 122.016 121.223 -0.013 0.000 2.072 123 L HA -0.127 4.214 4.340 0.001 0.000 0.205 123 L C 2.319 179.177 176.870 -0.020 0.000 1.079 123 L CA 0.499 55.308 54.840 -0.051 0.000 0.752 123 L CB -0.197 41.785 42.059 -0.129 0.000 0.906 123 L HN 0.186 nan 8.230 nan 0.000 0.436 124 I N -0.173 120.387 120.570 -0.018 0.000 2.406 124 I HA -0.060 4.111 4.170 0.001 0.000 0.249 124 I C 2.655 178.764 176.117 -0.014 0.000 1.122 124 I CA 1.329 62.615 61.300 -0.023 0.000 1.431 124 I CB -1.962 36.024 38.000 -0.024 0.000 1.087 124 I HN 0.188 nan 8.210 nan 0.000 0.424 125 G N 1.655 110.453 108.800 -0.003 0.000 2.480 125 G HA2 -0.315 3.646 3.960 0.001 0.000 0.216 125 G HA3 -0.315 3.646 3.960 0.001 0.000 0.216 125 G C 1.745 176.645 174.900 -0.001 0.000 1.200 125 G CA 2.158 47.258 45.100 0.001 0.000 0.782 125 G HN 0.466 nan 8.290 nan 0.000 0.554 126 T N -1.169 113.387 114.554 0.004 0.000 2.821 126 T HA -0.059 4.292 4.350 0.001 0.000 0.267 126 T C 2.038 176.741 174.700 0.005 0.000 1.046 126 T CA 1.398 63.502 62.100 0.008 0.000 1.139 126 T CB -0.244 68.647 68.868 0.039 0.000 0.871 126 T HN 0.219 nan 8.240 nan 0.000 0.454 127 N N 1.149 119.848 118.700 -0.002 0.000 2.446 127 N HA 0.286 5.027 4.740 0.001 0.000 0.179 127 N C 1.610 177.096 175.510 -0.039 0.000 1.054 127 N CA 1.039 54.072 53.050 -0.029 0.000 0.905 127 N CB 0.272 38.712 38.487 -0.079 0.000 0.973 127 N HN 0.655 nan 8.380 nan 0.000 0.448 128 A N -0.086 122.721 122.820 -0.021 0.000 1.773 128 A HA 0.204 4.524 4.320 0.001 0.000 0.210 128 A C 1.647 179.252 177.584 0.035 0.000 1.775 128 A CA -0.112 51.920 52.037 -0.009 0.000 1.157 128 A CB 0.126 19.105 19.000 -0.034 0.000 1.119 128 A HN -0.049 nan 8.150 nan 0.000 0.501 129 I N 1.222 121.810 120.570 0.030 0.000 2.233 129 I HA -0.094 4.077 4.170 0.001 0.000 0.243 129 I C 2.879 179.075 176.117 0.132 0.000 1.093 129 I CA 1.663 63.013 61.300 0.084 0.000 1.380 129 I CB -1.700 36.326 38.000 0.043 0.000 1.067 129 I HN 0.339 nan 8.210 nan 0.000 0.413 130 A N 1.749 124.599 122.820 0.051 0.000 1.877 130 A HA -0.113 4.208 4.320 0.001 0.000 0.216 130 A C 0.268 177.855 177.584 0.004 0.000 1.186 130 A CA 1.669 53.713 52.037 0.012 0.000 0.620 130 A CB -2.063 16.913 19.000 -0.040 0.000 0.822 130 A HN 0.268 nan 8.150 nan 0.000 0.443 131 P HA -0.202 nan 4.420 nan 0.000 0.217 131 P C 1.463 178.781 177.300 0.030 0.000 1.151 131 P CA 1.371 64.469 63.100 -0.005 0.000 0.849 131 P CB -0.161 31.537 31.700 -0.004 0.000 0.787 132 F N 0.019 119.941 119.950 -0.047 0.000 2.113 132 F HA -0.138 4.390 4.527 0.002 0.000 0.297 132 F C 1.875 177.659 175.800 -0.027 0.000 1.103 132 F CA 1.455 59.433 58.000 -0.036 0.000 1.248 132 F CB -0.948 38.034 39.000 -0.030 0.000 0.999 132 F HN -0.253 nan 8.300 nan 0.000 0.475 133 L N -0.077 121.033 121.223 -0.188 0.000 2.056 133 L HA -0.195 4.146 4.340 0.001 0.000 0.207 133 L C 2.508 179.254 176.870 -0.207 0.000 1.078 133 L CA 1.035 55.708 54.840 -0.280 0.000 0.749 133 L CB -0.802 41.230 42.059 -0.045 0.000 0.901 133 L HN 0.234 nan 8.230 nan 0.000 0.433 134 L N -0.751 120.400 121.223 -0.120 0.000 2.046 134 L HA -0.214 4.127 4.340 0.001 0.000 0.208 134 L C 2.652 179.490 176.870 -0.053 0.000 1.077 134 L CA 1.542 56.340 54.840 -0.070 0.000 0.747 134 L CB -0.848 41.169 42.059 -0.069 0.000 0.896 134 L HN 0.250 nan 8.230 nan 0.000 0.432 135 T N -0.473 114.008 114.554 -0.121 0.000 2.684 135 T HA -0.295 4.056 4.350 0.001 0.000 0.267 135 T C 1.833 176.475 174.700 -0.096 0.000 1.036 135 T CA 1.763 63.797 62.100 -0.109 0.000 1.148 135 T CB -0.208 68.581 68.868 -0.131 0.000 0.863 135 T HN 0.274 nan 8.240 nan 0.000 0.436 136 M N 0.900 120.336 119.600 -0.273 0.000 2.065 136 M HA -0.151 4.330 4.480 0.001 0.000 0.259 136 M C 2.392 178.608 176.300 -0.140 0.000 1.069 136 M CA 1.658 56.791 55.300 -0.279 0.000 1.110 136 M CB -0.186 32.131 32.600 -0.472 0.000 1.328 136 M HN 0.123 nan 8.290 nan 0.000 0.405 137 S N 0.160 115.801 115.700 -0.098 0.000 2.368 137 S HA -0.148 4.323 4.470 0.001 0.000 0.225 137 S C 1.508 176.119 174.600 0.018 0.000 1.030 137 S CA 1.435 59.607 58.200 -0.047 0.000 0.999 137 S CB -0.628 62.558 63.200 -0.024 0.000 0.844 137 S HN 0.591 nan 8.310 nan 0.000 0.459 138 F N 2.627 122.543 119.950 -0.057 0.000 2.043 138 F HA -0.223 4.305 4.527 0.001 0.000 0.297 138 F C 2.379 178.164 175.800 -0.025 0.000 1.121 138 F CA 1.479 59.480 58.000 0.003 0.000 1.199 138 F CB -0.716 38.275 39.000 -0.016 0.000 0.968 138 F HN 0.186 nan 8.300 nan 0.000 0.478 139 A N -0.426 122.459 122.820 0.109 0.000 1.972 139 A HA -0.229 4.092 4.320 0.001 0.000 0.219 139 A C 2.106 179.563 177.584 -0.211 0.000 1.169 139 A CA 1.818 53.809 52.037 -0.077 0.000 0.635 139 A CB -0.840 18.094 19.000 -0.111 0.000 0.810 139 A HN 0.647 nan 8.150 nan 0.000 0.446 140 Q N -1.068 118.628 119.800 -0.174 0.000 2.172 140 Q HA -0.028 4.312 4.340 0.001 0.000 0.200 140 Q C 1.830 177.713 176.000 -0.195 0.000 0.964 140 Q CA 0.698 56.394 55.803 -0.178 0.000 0.855 140 Q CB 0.029 28.679 28.738 -0.147 0.000 0.918 140 Q HN 0.405 nan 8.270 nan 0.000 0.444 141 R N 0.296 120.657 120.500 -0.232 0.000 2.323 141 R HA 0.060 4.400 4.340 0.001 0.000 0.198 141 R C 0.430 176.592 176.300 -0.229 0.000 0.988 141 R CA 0.383 56.277 56.100 -0.344 0.000 1.041 141 R CB 0.123 30.090 30.300 -0.555 0.000 0.926 141 R HN 0.300 nan 8.270 nan 0.000 0.476 153 N N 1.063 119.795 118.700 0.054 0.000 2.707 153 N HA 0.372 5.113 4.740 0.001 0.000 0.249 153 N C -1.471 174.103 175.510 0.107 0.000 1.299 153 N CA -0.419 52.670 53.050 0.066 0.000 0.769 153 N CB 0.201 38.717 38.487 0.049 0.000 1.236 153 N HN 0.726 nan 8.380 nan 0.000 0.524 154 L N 1.411 122.711 121.223 0.128 0.000 2.331 154 L HA 0.573 4.914 4.340 0.001 0.000 0.278 154 L C 0.593 177.561 176.870 0.164 0.000 1.106 154 L CA -0.381 54.588 54.840 0.214 0.000 0.824 154 L CB 1.043 43.260 42.059 0.264 0.000 1.142 154 L HN 0.554 nan 8.230 nan 0.000 0.443 155 S N 3.461 119.233 115.700 0.121 0.000 2.588 155 S HA 0.747 5.217 4.470 0.001 0.000 0.269 155 S C -1.068 173.399 174.600 -0.221 0.000 1.157 155 S CA -0.891 57.289 58.200 -0.033 0.000 0.824 155 S CB 1.655 64.829 63.200 -0.043 0.000 1.126 155 S HN 0.429 nan 8.310 nan 0.000 0.464 156 I N 1.508 121.929 120.570 -0.248 0.000 2.509 156 I HA 0.633 4.803 4.170 0.001 0.000 0.293 156 I C -1.154 174.849 176.117 -0.189 0.000 1.020 156 I CA -1.178 59.932 61.300 -0.316 0.000 1.088 156 I CB 2.225 40.005 38.000 -0.367 0.000 1.267 156 I HN 0.499 nan 8.210 nan 0.000 0.430 157 V N 4.939 124.749 119.914 -0.174 0.000 2.483 157 V HA 0.398 4.519 4.120 0.001 0.000 0.297 157 V C -0.531 175.501 176.094 -0.104 0.000 1.027 157 V CA -0.761 61.468 62.300 -0.118 0.000 0.855 157 V CB 1.747 33.509 31.823 -0.101 0.000 0.995 157 V HN 0.633 nan 8.190 nan 0.000 0.424 158 N N 4.301 122.951 118.700 -0.083 0.000 2.421 158 N HA 0.429 5.169 4.740 0.001 0.000 0.285 158 N C -0.816 174.660 175.510 -0.058 0.000 1.027 158 N CA -0.599 52.409 53.050 -0.070 0.000 0.918 158 N CB 2.240 40.688 38.487 -0.065 0.000 1.152 158 N HN 0.416 nan 8.380 nan 0.000 0.485 159 L N 2.713 123.906 121.223 -0.051 0.000 2.363 159 L HA 0.222 4.563 4.340 0.001 0.000 0.286 159 L C 0.637 177.476 176.870 -0.051 0.000 1.106 159 L CA -0.010 54.803 54.840 -0.045 0.000 0.859 159 L CB -0.593 41.446 42.059 -0.034 0.000 1.223 159 L HN 0.535 nan 8.230 nan 0.000 0.446 160 C N 2.443 121.707 119.300 -0.059 0.000 2.108 160 C HA 0.519 4.979 4.460 0.001 0.000 0.348 160 C C 0.503 175.450 174.990 -0.071 0.000 2.883 160 C CA -0.544 58.427 59.018 -0.077 0.000 1.843 160 C CB 1.650 29.342 27.740 -0.081 0.000 2.291 160 C HN 0.727 nan 8.230 nan 0.000 0.353 161 D N -1.172 119.179 120.400 -0.082 0.000 2.890 161 D HA 0.400 5.041 4.640 0.001 0.000 0.233 161 D C 0.153 176.415 176.300 -0.064 0.000 1.306 161 D CA -0.183 53.781 54.000 -0.061 0.000 0.929 161 D CB 1.768 42.552 40.800 -0.026 0.000 1.512 161 D HN 0.540 nan 8.370 nan 0.000 0.568 162 A N 3.847 126.636 122.820 -0.052 0.000 2.067 162 A HA -0.071 4.250 4.320 0.001 0.000 0.219 162 A C 1.503 179.076 177.584 -0.018 0.000 1.158 162 A CA 0.902 52.917 52.037 -0.037 0.000 0.661 162 A CB -0.123 18.860 19.000 -0.029 0.000 0.801 162 A HN 0.564 nan 8.150 nan 0.000 0.452 163 M N -0.465 119.129 119.600 -0.010 0.000 2.549 163 M HA 0.154 4.635 4.480 0.001 0.000 0.273 163 M C 1.480 177.806 176.300 0.043 0.000 1.213 163 M CA 0.085 55.403 55.300 0.030 0.000 0.976 163 M CB -0.359 32.268 32.600 0.044 0.000 1.457 163 M HN 0.213 nan 8.290 nan 0.000 0.485 164 V N 1.423 121.330 119.914 -0.012 0.000 2.568 164 V HA -0.210 3.911 4.120 0.001 0.000 0.253 164 V C 1.136 177.269 176.094 0.065 0.000 1.072 164 V CA 1.984 64.256 62.300 -0.047 0.000 1.084 164 V CB -0.091 31.565 31.823 -0.278 0.000 0.676 164 V HN 0.395 nan 8.190 nan 0.000 0.469 165 D N -0.754 119.690 120.400 0.073 0.000 2.363 165 D HA 0.136 4.777 4.640 0.001 0.000 0.214 165 D C 0.588 176.957 176.300 0.114 0.000 1.093 165 D CA 0.186 54.269 54.000 0.138 0.000 0.837 165 D CB 0.515 41.381 40.800 0.110 0.000 0.948 165 D HN 0.522 nan 8.370 nan 0.000 0.507 166 Q N 1.125 120.990 119.800 0.109 0.000 3.048 166 Q HA 0.200 4.540 4.340 0.001 0.000 0.337 166 Q C -2.487 173.595 176.000 0.137 0.000 0.845 166 Q CA -1.231 54.640 55.803 0.113 0.000 0.942 166 Q CB 2.211 31.012 28.738 0.105 0.000 1.454 166 Q HN 0.064 nan 8.270 nan 0.000 0.392 167 P HA 0.095 nan 4.420 nan 0.000 0.274 167 P C -0.196 177.208 177.300 0.173 0.000 1.237 167 P CA -0.383 62.819 63.100 0.170 0.000 0.793 167 P CB 0.946 32.763 31.700 0.196 0.000 0.977 168 C N 2.064 121.447 119.300 0.138 0.000 2.657 168 C HA 0.146 4.606 4.460 0.001 0.000 0.420 168 C C 1.256 176.399 174.990 0.256 0.000 1.323 168 C CA -0.219 58.867 59.018 0.114 0.000 1.894 168 C CB -1.216 26.331 27.740 -0.322 0.000 2.681 168 C HN 0.605 nan 8.230 nan 0.000 0.613 169 M N 3.992 123.749 119.600 0.262 0.000 2.248 169 M HA 0.383 4.863 4.480 0.001 0.000 0.345 169 M C 0.988 177.494 176.300 0.342 0.000 1.243 169 M CA 1.410 56.859 55.300 0.249 0.000 1.090 169 M CB -0.159 32.547 32.600 0.176 0.000 1.683 169 M HN 1.166 nan 8.290 nan 0.000 0.450 170 A N 3.812 126.763 122.820 0.217 0.000 2.899 170 A HA -0.221 4.099 4.320 0.001 0.000 0.257 170 A C 0.218 177.807 177.584 0.009 0.000 1.335 170 A CA 1.397 53.493 52.037 0.098 0.000 0.924 170 A CB -2.759 16.251 19.000 0.015 0.000 1.105 170 A HN 0.789 nan 8.150 nan 0.000 0.765 171 F N 0.690 120.665 119.950 0.043 0.000 2.986 171 F HA 0.316 4.843 4.527 -0.000 0.000 0.297 171 F C 1.727 177.591 175.800 0.107 0.000 1.210 171 F CA 0.618 58.647 58.000 0.049 0.000 1.346 171 F CB 0.099 39.138 39.000 0.065 0.000 1.007 171 F HN 0.182 nan 8.300 nan 0.000 0.512 172 S N 0.270 116.065 115.700 0.158 0.000 2.353 172 S HA -0.186 4.284 4.470 0.001 0.000 0.222 172 S C 2.273 176.932 174.600 0.098 0.000 1.035 172 S CA 1.375 59.645 58.200 0.117 0.000 1.025 172 S CB -0.246 62.989 63.200 0.058 0.000 0.902 172 S HN 0.461 nan 8.310 nan 0.000 0.440 173 L N -0.312 120.947 121.223 0.060 0.000 2.046 173 L HA -0.136 4.205 4.340 0.001 0.000 0.208 173 L C 2.345 179.249 176.870 0.056 0.000 1.077 173 L CA 1.621 56.479 54.840 0.029 0.000 0.747 173 L CB -0.590 41.462 42.059 -0.012 0.000 0.896 173 L HN 0.368 nan 8.230 nan 0.000 0.432 174 Y N 1.204 121.504 120.300 -0.001 0.000 2.114 174 Y HA -0.360 4.190 4.550 0.001 0.000 0.282 174 Y C 2.458 178.430 175.900 0.120 0.000 1.165 174 Y CA 2.302 60.448 58.100 0.077 0.000 1.148 174 Y CB -0.336 38.259 38.460 0.226 0.000 0.972 174 Y HN 0.237 nan 8.280 nan 0.000 0.504 175 N N -0.438 118.343 118.700 0.135 0.000 2.188 175 N HA -0.178 4.563 4.740 0.001 0.000 0.184 175 N C 1.752 177.281 175.510 0.032 0.000 1.018 175 N CA 1.651 54.737 53.050 0.060 0.000 0.858 175 N CB -0.244 38.381 38.487 0.230 0.000 0.989 175 N HN 0.447 nan 8.380 nan 0.000 0.426 176 M N -0.653 118.966 119.600 0.031 0.000 2.080 176 M HA -0.060 4.421 4.480 0.001 0.000 0.260 176 M C 2.178 178.465 176.300 -0.022 0.000 1.068 176 M CA 1.791 57.099 55.300 0.013 0.000 1.109 176 M CB -0.605 31.992 32.600 -0.004 0.000 1.342 176 M HN 0.327 nan 8.290 nan 0.000 0.405 177 G N 0.285 109.031 108.800 -0.090 0.000 2.421 177 G HA2 -0.193 3.767 3.960 0.001 0.000 0.216 177 G HA3 -0.193 3.767 3.960 0.001 0.000 0.216 177 G C 1.649 176.457 174.900 -0.154 0.000 1.171 177 G CA 0.756 45.785 45.100 -0.118 0.000 0.775 177 G HN 0.232 nan 8.290 nan 0.000 0.543 178 K N 0.152 120.387 120.400 -0.275 0.000 2.097 178 K HA -0.030 4.290 4.320 0.001 0.000 0.205 178 K C 2.071 178.572 176.600 -0.164 0.000 1.050 178 K CA 0.661 56.790 56.287 -0.263 0.000 0.938 178 K CB -0.609 31.649 32.500 -0.403 0.000 0.718 178 K HN 0.395 nan 8.250 nan 0.000 0.442 179 H N 0.554 119.552 119.070 -0.120 0.000 2.321 179 H HA -0.046 4.511 4.556 0.002 0.000 0.300 179 H C 1.904 177.194 175.328 -0.064 0.000 1.087 179 H CA 1.678 57.683 56.048 -0.071 0.000 1.319 179 H CB 0.141 29.872 29.762 -0.051 0.000 1.379 179 H HN 0.189 nan 8.280 nan 0.000 0.501 180 A N 0.974 123.825 122.820 0.051 0.000 1.940 180 A HA -0.156 4.165 4.320 0.001 0.000 0.219 180 A C 2.500 180.074 177.584 -0.017 0.000 1.176 180 A CA 1.290 53.328 52.037 0.001 0.000 0.631 180 A CB -0.786 18.197 19.000 -0.028 0.000 0.814 180 A HN 0.304 nan 8.150 nan 0.000 0.446 181 L N -0.022 121.177 121.223 -0.040 0.000 2.079 181 L HA -0.139 4.202 4.340 0.001 0.000 0.210 181 L C 2.447 179.292 176.870 -0.042 0.000 1.081 181 L CA 1.791 56.604 54.840 -0.045 0.000 0.752 181 L CB -0.552 41.463 42.059 -0.072 0.000 0.896 181 L HN 0.190 nan 8.230 nan 0.000 0.433 182 V N -0.237 119.642 119.914 -0.057 0.000 2.255 182 V HA -0.257 3.864 4.120 0.001 0.000 0.247 182 V C 2.610 178.694 176.094 -0.016 0.000 1.051 182 V CA 1.897 64.167 62.300 -0.051 0.000 1.018 182 V CB -1.678 30.096 31.823 -0.081 0.000 0.641 182 V HN 0.610 nan 8.190 nan 0.000 0.445 183 G N -0.165 108.636 108.800 0.002 0.000 2.440 183 G HA2 -0.281 3.680 3.960 0.001 0.000 0.218 183 G HA3 -0.281 3.680 3.960 0.001 0.000 0.218 183 G C 1.596 176.502 174.900 0.010 0.000 1.154 183 G CA 1.262 46.368 45.100 0.010 0.000 0.767 183 G HN 0.446 nan 8.290 nan 0.000 0.552 184 L N 1.002 122.232 121.223 0.012 0.000 2.017 184 L HA -0.032 4.308 4.340 0.001 0.000 0.208 184 L C 2.914 179.799 176.870 0.024 0.000 1.073 184 L CA 2.758 57.621 54.840 0.039 0.000 0.745 184 L CB -1.091 41.003 42.059 0.059 0.000 0.894 184 L HN 0.200 nan 8.230 nan 0.000 0.432 185 T N -0.509 114.045 114.554 -0.001 0.000 2.684 185 T HA -0.256 4.094 4.350 0.001 0.000 0.267 185 T C 1.819 176.514 174.700 -0.007 0.000 1.036 185 T CA 2.037 64.128 62.100 -0.015 0.000 1.148 185 T CB -0.279 68.571 68.868 -0.029 0.000 0.863 185 T HN 0.511 nan 8.240 nan 0.000 0.436 186 Q N 0.535 120.333 119.800 -0.002 0.000 2.046 186 Q HA -0.043 4.297 4.340 0.001 0.000 0.200 186 Q C 2.828 178.835 176.000 0.012 0.000 0.975 186 Q CA 1.421 57.226 55.803 0.002 0.000 0.836 186 Q CB -0.228 28.512 28.738 0.003 0.000 0.896 186 Q HN 0.375 nan 8.270 nan 0.000 0.428 187 S N 0.713 116.426 115.700 0.022 0.000 2.356 187 S HA -0.164 4.307 4.470 0.001 0.000 0.223 187 S C 2.050 176.677 174.600 0.044 0.000 1.032 187 S CA 1.119 59.340 58.200 0.035 0.000 1.005 187 S CB -0.281 62.946 63.200 0.046 0.000 0.867 187 S HN 0.499 nan 8.310 nan 0.000 0.449 188 A N 1.424 124.270 122.820 0.043 0.000 1.930 188 A HA 0.194 4.514 4.320 0.001 0.000 0.217 188 A C 2.336 179.937 177.584 0.028 0.000 1.175 188 A CA 1.583 53.643 52.037 0.038 0.000 0.627 188 A CB -1.065 17.948 19.000 0.022 0.000 0.815 188 A HN 0.497 nan 8.150 nan 0.000 0.443 189 A N -0.185 122.642 122.820 0.011 0.000 1.873 189 A HA -0.123 4.197 4.320 0.001 0.000 0.218 189 A C 2.156 179.749 177.584 0.014 0.000 1.193 189 A CA 1.874 53.913 52.037 0.003 0.000 0.629 189 A CB -0.789 18.202 19.000 -0.015 0.000 0.826 189 A HN 0.658 nan 8.150 nan 0.000 0.447 190 L N -0.204 121.029 121.223 0.017 0.000 1.970 190 L HA -0.203 4.138 4.340 0.001 0.000 0.212 190 L C 2.414 179.313 176.870 0.048 0.000 1.071 190 L CA 2.794 57.647 54.840 0.022 0.000 0.751 190 L CB -0.607 41.464 42.059 0.021 0.000 0.889 190 L HN 0.612 nan 8.230 nan 0.000 0.432 191 E N -0.953 119.287 120.200 0.066 0.000 2.106 191 E HA -0.176 4.174 4.350 0.001 0.000 0.192 191 E C 2.063 178.770 176.600 0.179 0.000 0.984 191 E CA 1.101 57.564 56.400 0.105 0.000 0.806 191 E CB -0.068 29.687 29.700 0.091 0.000 0.750 191 E HN 0.575 nan 8.360 nan 0.000 0.458 192 L N -0.261 121.053 121.223 0.152 0.000 2.529 192 L HA 0.181 4.521 4.340 0.001 0.000 0.223 192 L C 2.386 179.395 176.870 0.232 0.000 1.113 192 L CA 0.276 55.256 54.840 0.234 0.000 0.861 192 L CB -0.116 42.014 42.059 0.119 0.000 1.012 192 L HN 0.129 nan 8.230 nan 0.000 0.461 193 A N 1.569 124.459 122.820 0.117 0.000 1.927 193 A HA -0.158 4.162 4.320 0.001 0.000 0.220 193 A C -0.048 177.558 177.584 0.036 0.000 1.185 193 A CA 1.764 53.833 52.037 0.052 0.000 0.639 193 A CB -1.754 17.245 19.000 -0.001 0.000 0.820 193 A HN 0.288 nan 8.150 nan 0.000 0.451 194 P HA -0.117 nan 4.420 nan 0.000 0.223 194 P C 0.251 177.403 177.300 -0.246 0.000 1.144 194 P CA 0.967 63.976 63.100 -0.152 0.000 0.783 194 P CB -0.162 31.375 31.700 -0.271 0.000 0.771 195 Y N -1.898 118.413 120.300 0.017 0.000 2.457 195 Y HA 0.375 4.925 4.550 0.000 0.000 0.263 195 Y C 1.842 177.761 175.900 0.031 0.000 1.164 195 Y CA 0.306 58.419 58.100 0.023 0.000 1.274 195 Y CB -0.466 38.012 38.460 0.030 0.000 1.097 195 Y HN -0.044 nan 8.280 nan 0.000 0.523 196 G N 1.161 110.040 108.800 0.131 0.000 2.153 196 G HA2 -0.309 3.651 3.960 0.001 0.000 0.252 196 G HA3 -0.309 3.651 3.960 0.001 0.000 0.252 196 G C -0.027 174.943 174.900 0.117 0.000 0.994 196 G CA 0.148 45.304 45.100 0.094 0.000 0.698 196 G HN 0.363 nan 8.290 nan 0.000 0.521 197 I N 0.812 121.474 120.570 0.154 0.000 2.304 197 I HA 0.388 4.559 4.170 0.001 0.000 0.291 197 I C 0.941 177.105 176.117 0.079 0.000 1.018 197 I CA -0.720 60.673 61.300 0.156 0.000 1.260 197 I CB 0.908 39.046 38.000 0.230 0.000 1.390 197 I HN 0.019 nan 8.210 nan 0.000 0.475 198 R N 4.804 125.326 120.500 0.037 0.000 2.457 198 R HA 0.710 5.050 4.340 0.001 0.000 0.284 198 R C -1.049 175.227 176.300 -0.040 0.000 1.024 198 R CA -0.698 55.394 56.100 -0.012 0.000 1.025 198 R CB 1.841 32.122 30.300 -0.032 0.000 1.063 198 R HN 0.355 nan 8.270 nan 0.000 0.493 199 V N 3.028 122.913 119.914 -0.048 0.000 2.569 199 V HA 0.389 4.509 4.120 0.001 0.000 0.301 199 V C -0.597 175.463 176.094 -0.056 0.000 1.044 199 V CA -0.924 61.336 62.300 -0.066 0.000 0.874 199 V CB 1.603 33.394 31.823 -0.053 0.000 1.002 199 V HN 0.800 nan 8.190 nan 0.000 0.424 200 N N 1.951 120.613 118.700 -0.064 0.000 2.697 200 N HA 0.756 5.497 4.740 0.001 0.000 0.272 200 N C -0.378 175.105 175.510 -0.046 0.000 1.381 200 N CA -0.372 52.651 53.050 -0.046 0.000 0.797 200 N CB 2.863 41.326 38.487 -0.040 0.000 1.523 200 N HN 0.823 nan 8.380 nan 0.000 0.518 201 G N -0.539 108.243 108.800 -0.030 0.000 2.533 201 G HA2 0.616 4.576 3.960 0.001 0.000 0.304 201 G HA3 0.616 4.576 3.960 0.001 0.000 0.304 201 G C -1.360 173.530 174.900 -0.017 0.000 1.263 201 G CA -0.331 44.749 45.100 -0.033 0.000 0.964 201 G HN 0.248 nan 8.290 nan 0.000 0.479 202 V N 0.418 120.317 119.914 -0.024 0.000 2.531 202 V HA 0.707 4.828 4.120 0.001 0.000 0.301 202 V C 0.011 176.086 176.094 -0.032 0.000 1.034 202 V CA -0.714 61.576 62.300 -0.016 0.000 0.865 202 V CB 1.596 33.412 31.823 -0.012 0.000 0.995 202 V HN 1.167 nan 8.190 nan 0.000 0.424 203 A N 7.268 130.068 122.820 -0.032 0.000 2.431 203 A HA 0.838 5.159 4.320 0.001 0.000 0.318 203 A C -2.821 174.735 177.584 -0.046 0.000 1.330 203 A CA -1.649 50.362 52.037 -0.044 0.000 0.804 203 A CB 0.732 19.704 19.000 -0.045 0.000 1.135 203 A HN 0.583 nan 8.150 nan 0.000 0.483 204 P HA 0.267 nan 4.420 nan 0.000 0.272 204 P C 0.990 178.240 177.300 -0.083 0.000 1.223 204 P CA 0.239 63.296 63.100 -0.071 0.000 0.784 204 P CB 1.332 32.977 31.700 -0.092 0.000 0.923 205 G N 0.987 109.740 108.800 -0.078 0.000 2.618 205 G HA2 0.125 4.085 3.960 0.001 0.000 0.222 205 G HA3 0.125 4.085 3.960 0.001 0.000 0.222 205 G C -0.436 174.363 174.900 -0.167 0.000 1.520 205 G CA 0.189 45.237 45.100 -0.087 0.000 0.930 205 G HN 0.452 nan 8.290 nan 0.000 0.547 206 V N 0.843 120.676 119.914 -0.135 0.000 2.357 206 V HA 0.595 4.716 4.120 0.001 0.000 0.284 206 V C 0.159 176.177 176.094 -0.126 0.000 1.018 206 V CA -0.196 61.990 62.300 -0.191 0.000 0.841 206 V CB 1.220 32.951 31.823 -0.153 0.000 0.991 206 V HN 0.545 nan 8.190 nan 0.000 0.437 207 S N 4.857 120.465 115.700 -0.152 0.000 3.565 207 S HA 0.586 5.057 4.470 0.001 0.000 0.242 207 S C -0.139 174.397 174.600 -0.108 0.000 1.023 207 S CA -0.679 57.458 58.200 -0.106 0.000 1.300 207 S CB 0.528 63.671 63.200 -0.096 0.000 1.198 207 S HN 0.509 nan 8.310 nan 0.000 0.697 208 L N 2.836 124.004 121.223 -0.090 0.000 2.615 208 L HA 0.143 4.483 4.340 0.001 0.000 0.271 208 L C -0.374 176.432 176.870 -0.106 0.000 1.183 208 L CA -0.041 54.754 54.840 -0.075 0.000 0.933 208 L CB -0.538 41.488 42.059 -0.054 0.000 1.199 208 L HN 0.467 nan 8.230 nan 0.000 0.487 209 L N 5.701 126.871 121.223 -0.089 0.000 2.452 209 L HA 0.237 4.577 4.340 0.001 0.000 0.267 209 L C -1.745 175.085 176.870 -0.066 0.000 1.188 209 L CA -1.791 52.984 54.840 -0.108 0.000 0.821 209 L CB 0.023 42.045 42.059 -0.062 0.000 1.102 209 L HN 0.388 nan 8.230 nan 0.000 0.470 210 P HA -0.058 nan 4.420 nan 0.000 0.264 210 P C 0.865 178.189 177.300 0.040 0.000 1.183 210 P CA -0.092 63.023 63.100 0.024 0.000 0.763 210 P CB 0.538 32.312 31.700 0.123 0.000 0.807 211 V N 3.164 123.104 119.914 0.043 0.000 2.324 211 V HA -0.300 3.820 4.120 0.001 0.000 0.250 211 V C 2.066 178.189 176.094 0.048 0.000 1.060 211 V CA 2.712 65.035 62.300 0.039 0.000 1.042 211 V CB -1.367 30.478 31.823 0.037 0.000 0.650 211 V HN 0.716 nan 8.190 nan 0.000 0.450 212 A N -1.390 121.469 122.820 0.065 0.000 2.251 212 A HA 0.232 4.553 4.320 0.001 0.000 0.209 212 A C 1.207 178.836 177.584 0.075 0.000 1.187 212 A CA -0.031 52.044 52.037 0.064 0.000 0.823 212 A CB -0.333 18.706 19.000 0.064 0.000 0.846 212 A HN 0.506 nan 8.150 nan 0.000 0.486 213 M N 1.190 120.841 119.600 0.085 0.000 2.219 213 M HA 0.356 4.836 4.480 0.001 0.000 0.353 213 M C 0.755 177.103 176.300 0.080 0.000 1.304 213 M CA -0.049 55.310 55.300 0.097 0.000 1.115 213 M CB 0.529 33.192 32.600 0.105 0.000 1.664 213 M HN 0.316 nan 8.290 nan 0.000 0.459 214 G N 2.875 111.725 108.800 0.083 0.000 2.594 214 G HA2 0.016 3.976 3.960 0.001 0.000 0.243 214 G HA3 0.016 3.976 3.960 0.001 0.000 0.243 214 G C 0.370 175.311 174.900 0.068 0.000 1.229 214 G CA -0.388 44.751 45.100 0.066 0.000 0.843 214 G HN 0.963 nan 8.290 nan 0.000 0.578 215 E N -0.299 119.933 120.200 0.052 0.000 2.150 215 E HA -0.146 4.204 4.350 0.001 0.000 0.193 215 E C 2.063 178.695 176.600 0.054 0.000 0.985 215 E CA 1.016 57.446 56.400 0.049 0.000 0.814 215 E CB 0.096 29.817 29.700 0.035 0.000 0.752 215 E HN 0.794 nan 8.360 nan 0.000 0.466 216 E N 0.804 121.033 120.200 0.049 0.000 2.051 216 E HA -0.228 4.122 4.350 0.001 0.000 0.192 216 E C 1.706 178.339 176.600 0.057 0.000 0.991 216 E CA 1.237 57.662 56.400 0.042 0.000 0.799 216 E CB 0.072 29.791 29.700 0.031 0.000 0.748 216 E HN 0.283 nan 8.360 nan 0.000 0.449 217 E N 0.483 120.736 120.200 0.089 0.000 2.077 217 E HA -0.171 4.180 4.350 0.001 0.000 0.193 217 E C 2.205 178.947 176.600 0.237 0.000 0.989 217 E CA 0.978 57.466 56.400 0.146 0.000 0.800 217 E CB 0.017 29.839 29.700 0.202 0.000 0.746 217 E HN 0.189 nan 8.360 nan 0.000 0.452 218 K N 0.761 121.276 120.400 0.192 0.000 2.020 218 K HA -0.192 4.129 4.320 0.001 0.000 0.212 218 K C 1.781 178.478 176.600 0.161 0.000 1.050 218 K CA 1.653 58.049 56.287 0.182 0.000 0.929 218 K CB -0.095 32.465 32.500 0.101 0.000 0.714 218 K HN 0.061 nan 8.250 nan 0.000 0.443 219 D N 0.382 120.840 120.400 0.097 0.000 2.178 219 D HA -0.129 4.511 4.640 0.001 0.000 0.202 219 D C 1.714 178.040 176.300 0.043 0.000 0.974 219 D CA 0.930 54.968 54.000 0.063 0.000 0.841 219 D CB 0.008 40.829 40.800 0.035 0.000 0.953 219 D HN 0.176 nan 8.370 nan 0.000 0.478 220 K N -0.415 119.997 120.400 0.019 0.000 2.026 220 K HA -0.154 4.166 4.320 0.001 0.000 0.208 220 K C 2.068 178.596 176.600 -0.120 0.000 1.048 220 K CA 1.039 57.272 56.287 -0.090 0.000 0.929 220 K CB -0.142 32.256 32.500 -0.170 0.000 0.713 220 K HN 0.142 nan 8.250 nan 0.000 0.439 221 W N 1.137 122.433 121.300 -0.007 0.000 2.379 221 W HA -0.060 4.600 4.660 -0.001 0.000 0.307 221 W C 2.379 178.887 176.519 -0.019 0.000 1.200 221 W CA 0.953 58.289 57.345 -0.015 0.000 1.297 221 W CB -0.065 29.383 29.460 -0.020 0.000 1.140 221 W HN 0.059 nan 8.180 nan 0.000 0.507 222 R N 0.190 120.813 120.500 0.205 0.000 2.091 222 R HA -0.152 4.188 4.340 0.001 0.000 0.238 222 R C 2.016 178.353 176.300 0.062 0.000 1.136 222 R CA 1.505 57.672 56.100 0.111 0.000 0.959 222 R CB -0.596 29.750 30.300 0.076 0.000 0.856 222 R HN 0.222 nan 8.270 nan 0.000 0.437 223 R N 0.681 121.200 120.500 0.031 0.000 2.237 223 R HA -0.078 4.262 4.340 0.001 0.000 0.219 223 R C 1.795 178.086 176.300 -0.014 0.000 1.080 223 R CA 0.968 57.066 56.100 -0.002 0.000 0.995 223 R CB 0.021 30.307 30.300 -0.023 0.000 0.875 223 R HN 0.222 nan 8.270 nan 0.000 0.462 224 K N 0.107 120.504 120.400 -0.005 0.000 2.305 224 K HA 0.062 4.382 4.320 0.001 0.000 0.199 224 K C 0.240 176.848 176.600 0.014 0.000 1.047 224 K CA 0.302 56.579 56.287 -0.016 0.000 0.976 224 K CB 0.525 33.010 32.500 -0.025 0.000 0.765 224 K HN -0.082 nan 8.250 nan 0.000 0.474 225 V N 3.561 123.499 119.914 0.039 0.000 2.415 225 V HA 0.030 4.150 4.120 0.001 0.000 0.267 225 V C -1.732 174.368 176.094 0.009 0.000 1.042 225 V CA -1.070 61.251 62.300 0.034 0.000 1.000 225 V CB 0.919 32.768 31.823 0.044 0.000 1.015 225 V HN 0.043 nan 8.190 nan 0.000 0.478 226 P HA -0.098 nan 4.420 nan 0.000 0.216 226 P C 0.585 177.881 177.300 -0.007 0.000 1.150 226 P CA 0.603 63.696 63.100 -0.011 0.000 0.837 226 P CB 0.206 31.896 31.700 -0.016 0.000 0.786 227 L N -0.292 120.929 121.223 -0.003 0.000 2.387 227 L HA 0.447 4.788 4.340 0.001 0.000 0.267 227 L C 1.135 178.004 176.870 -0.002 0.000 1.197 227 L CA 0.421 55.258 54.840 -0.005 0.000 1.070 227 L CB -1.164 40.891 42.059 -0.007 0.000 1.349 227 L HN 0.279 nan 8.230 nan 0.000 0.422 228 G N 2.551 111.350 108.800 -0.002 0.000 2.194 228 G HA2 -0.312 3.649 3.960 0.001 0.000 0.236 228 G HA3 -0.312 3.649 3.960 0.001 0.000 0.236 228 G C 0.694 175.597 174.900 0.004 0.000 0.987 228 G CA -0.023 45.077 45.100 0.000 0.000 0.635 228 G HN 0.523 nan 8.290 nan 0.000 0.520 229 R N -0.840 119.665 120.500 0.007 0.000 3.422 229 R HA -0.182 4.158 4.340 0.001 0.000 0.267 229 R C 0.651 176.963 176.300 0.020 0.000 1.074 229 R CA 2.045 58.153 56.100 0.013 0.000 0.718 229 R CB -1.704 28.600 30.300 0.006 0.000 1.157 229 R HN 1.280 nan 8.270 nan 0.000 0.440 230 R N -0.979 119.534 120.500 0.022 0.000 2.710 230 R HA 0.410 4.750 4.340 0.001 0.000 0.270 230 R C -0.767 175.544 176.300 0.020 0.000 1.021 230 R CA -1.200 54.913 56.100 0.022 0.000 0.889 230 R CB 1.174 31.481 30.300 0.011 0.000 1.243 230 R HN 0.065 nan 8.270 nan 0.000 0.464 231 E N 1.885 122.094 120.200 0.015 0.000 2.373 231 E HA 0.329 4.680 4.350 0.001 0.000 0.263 231 E C -0.452 176.140 176.600 -0.014 0.000 1.073 231 E CA -0.427 55.972 56.400 -0.003 0.000 0.894 231 E CB 1.108 30.798 29.700 -0.016 0.000 1.008 231 E HN 0.663 nan 8.360 nan 0.000 0.420 232 A N 2.415 125.220 122.820 -0.026 0.000 2.511 232 A HA 0.205 4.525 4.320 0.001 0.000 0.242 232 A C 0.617 178.184 177.584 -0.028 0.000 1.069 232 A CA 0.172 52.193 52.037 -0.027 0.000 0.763 232 A CB -0.182 18.797 19.000 -0.035 0.000 1.001 232 A HN 0.740 nan 8.150 nan 0.000 0.498 233 S N 1.945 117.633 115.700 -0.020 0.000 2.584 233 S HA 0.392 4.862 4.470 0.001 0.000 0.270 233 S C 1.315 175.901 174.600 -0.022 0.000 1.346 233 S CA -0.114 58.075 58.200 -0.019 0.000 1.018 233 S CB 1.022 64.215 63.200 -0.012 0.000 0.899 233 S HN 1.663 nan 8.310 nan 0.000 0.542 234 A N 1.377 124.184 122.820 -0.021 0.000 1.978 234 A HA -0.069 4.252 4.320 0.001 0.000 0.220 234 A C 1.962 179.538 177.584 -0.014 0.000 1.170 234 A CA 1.764 53.789 52.037 -0.021 0.000 0.636 234 A CB -1.019 17.971 19.000 -0.017 0.000 0.810 234 A HN 0.910 nan 8.150 nan 0.000 0.448 235 E N -0.218 119.977 120.200 -0.009 0.000 2.152 235 E HA -0.127 4.223 4.350 0.001 0.000 0.192 235 E C 2.147 178.745 176.600 -0.003 0.000 0.983 235 E CA 1.176 57.575 56.400 -0.002 0.000 0.818 235 E CB -0.228 29.473 29.700 0.001 0.000 0.758 235 E HN 0.754 nan 8.360 nan 0.000 0.467 236 Q N -0.082 119.713 119.800 -0.008 0.000 2.119 236 Q HA -0.122 4.219 4.340 0.001 0.000 0.201 236 Q C 1.869 177.863 176.000 -0.010 0.000 0.972 236 Q CA 0.853 56.650 55.803 -0.010 0.000 0.847 236 Q CB -0.004 28.726 28.738 -0.015 0.000 0.903 236 Q HN 0.270 nan 8.270 nan 0.000 0.433 237 I N 0.742 121.303 120.570 -0.015 0.000 2.179 237 I HA -0.237 3.934 4.170 0.001 0.000 0.242 237 I C 2.375 178.489 176.117 -0.006 0.000 1.088 237 I CA 1.414 62.704 61.300 -0.016 0.000 1.357 237 I CB -1.671 36.312 38.000 -0.028 0.000 1.051 237 I HN 0.128 nan 8.210 nan 0.000 0.409 238 A N 0.654 123.471 122.820 -0.005 0.000 1.908 238 A HA -0.245 4.076 4.320 0.001 0.000 0.218 238 A C 2.020 179.614 177.584 0.016 0.000 1.181 238 A CA 2.064 54.101 52.037 0.000 0.000 0.627 238 A CB -0.715 18.285 19.000 0.001 0.000 0.818 238 A HN 0.370 nan 8.150 nan 0.000 0.445 239 D N -0.090 120.322 120.400 0.020 0.000 2.158 239 D HA -0.105 4.535 4.640 0.001 0.000 0.197 239 D C 2.167 178.508 176.300 0.070 0.000 0.995 239 D CA 1.578 55.601 54.000 0.038 0.000 0.846 239 D CB -0.308 40.505 40.800 0.020 0.000 0.941 239 D HN 0.460 nan 8.370 nan 0.000 0.456 240 A N 0.252 123.106 122.820 0.056 0.000 1.968 240 A HA -0.060 4.261 4.320 0.001 0.000 0.217 240 A C 2.517 180.171 177.584 0.117 0.000 1.169 240 A CA 0.702 52.798 52.037 0.098 0.000 0.638 240 A CB -0.481 18.551 19.000 0.054 0.000 0.812 240 A HN 0.126 nan 8.150 nan 0.000 0.446 241 V N 0.660 120.603 119.914 0.049 0.000 2.287 241 V HA -0.262 3.858 4.120 0.001 0.000 0.248 241 V C 2.426 178.523 176.094 0.006 0.000 1.053 241 V CA 1.838 64.142 62.300 0.007 0.000 1.027 241 V CB -0.677 31.129 31.823 -0.028 0.000 0.646 241 V HN 0.500 nan 8.190 nan 0.000 0.447 242 I N -0.372 120.218 120.570 0.034 0.000 2.208 242 I HA -0.250 3.920 4.170 0.001 0.000 0.245 242 I C 2.319 178.487 176.117 0.085 0.000 1.097 242 I CA 1.740 63.068 61.300 0.047 0.000 1.363 242 I CB -1.329 36.712 38.000 0.069 0.000 1.051 242 I HN 0.386 nan 8.210 nan 0.000 0.413 243 F N 1.684 121.635 119.950 0.002 0.000 2.069 243 F HA -0.218 4.310 4.527 0.000 0.000 0.298 243 F C 2.363 178.170 175.800 0.011 0.000 1.113 243 F CA 1.681 59.686 58.000 0.009 0.000 1.214 243 F CB -0.593 38.410 39.000 0.005 0.000 0.978 243 F HN -0.050 nan 8.300 nan 0.000 0.474 244 L N 0.176 121.268 121.223 -0.218 0.000 2.131 244 L HA -0.166 4.174 4.340 0.001 0.000 0.210 244 L C 2.410 179.139 176.870 -0.235 0.000 1.092 244 L CA 1.256 55.917 54.840 -0.298 0.000 0.759 244 L CB -0.797 41.206 42.059 -0.093 0.000 0.903 244 L HN 0.319 nan 8.230 nan 0.000 0.435 245 V N -3.807 116.018 119.914 -0.148 0.000 3.406 245 V HA 0.070 4.190 4.120 0.001 0.000 0.263 245 V C 1.415 177.488 176.094 -0.035 0.000 1.172 245 V CA 0.287 62.537 62.300 -0.083 0.000 1.140 245 V CB -0.550 31.219 31.823 -0.089 0.000 0.784 245 V HN 0.396 nan 8.190 nan 0.000 0.467 246 S N 0.740 116.382 115.700 -0.097 0.000 2.624 246 S HA 0.516 4.987 4.470 0.001 0.000 0.263 246 S C 1.454 176.006 174.600 -0.079 0.000 1.287 246 S CA 0.204 58.374 58.200 -0.049 0.000 0.990 246 S CB 0.924 64.105 63.200 -0.031 0.000 0.950 246 S HN 0.633 nan 8.310 nan 0.000 0.561 247 G N 0.132 108.915 108.800 -0.029 0.000 2.559 247 G HA2 -0.036 3.925 3.960 0.001 0.000 0.216 247 G HA3 -0.036 3.925 3.960 0.001 0.000 0.216 247 G C 1.053 175.937 174.900 -0.026 0.000 1.126 247 G CA 0.441 45.529 45.100 -0.020 0.000 0.778 247 G HN 0.699 nan 8.290 nan 0.000 0.543 248 S N 0.067 115.740 115.700 -0.044 0.000 2.603 248 S HA 0.330 4.801 4.470 0.001 0.000 0.220 248 S C 1.741 176.275 174.600 -0.109 0.000 0.967 248 S CA 0.439 58.647 58.200 0.014 0.000 0.920 248 S CB 0.392 63.703 63.200 0.185 0.000 0.773 248 S HN 0.507 nan 8.310 nan 0.000 0.529 249 A N 0.538 123.174 122.820 -0.306 0.000 2.594 249 A HA 0.283 4.604 4.320 0.001 0.000 0.287 249 A C 1.456 178.970 177.584 -0.116 0.000 1.227 249 A CA -0.364 51.460 52.037 -0.355 0.000 0.952 249 A CB 0.068 18.634 19.000 -0.722 0.000 1.161 249 A HN 0.225 nan 8.150 nan 0.000 0.524 250 Q N -1.352 118.431 119.800 -0.028 0.000 2.439 250 Q HA -0.142 4.198 4.340 0.001 0.000 0.211 250 Q C 0.526 176.591 176.000 0.108 0.000 0.978 250 Q CA 1.208 57.029 55.803 0.031 0.000 0.897 250 Q CB -0.113 28.653 28.738 0.047 0.000 0.956 250 Q HN 0.855 nan 8.270 nan 0.000 0.483 251 Y N -0.135 120.152 120.300 -0.022 0.000 2.531 251 Y HA 0.274 4.825 4.550 0.001 0.000 0.249 251 Y C 0.191 176.091 175.900 -0.001 0.000 1.168 251 Y CA -0.352 57.746 58.100 -0.004 0.000 1.226 251 Y CB 0.684 39.150 38.460 0.009 0.000 1.177 251 Y HN -0.120 nan 8.280 nan 0.000 0.527 252 I N 1.117 121.704 120.570 0.030 0.000 2.297 252 I HA 0.248 4.418 4.170 0.001 0.000 0.291 252 I C 0.079 176.159 176.117 -0.061 0.000 1.033 252 I CA -0.083 61.214 61.300 -0.005 0.000 1.253 252 I CB 1.125 39.131 38.000 0.011 0.000 1.396 252 I HN -0.045 nan 8.210 nan 0.000 0.476 253 T N 3.612 118.117 114.554 -0.081 0.000 2.916 253 T HA 0.558 4.908 4.350 0.001 0.000 0.305 253 T C 0.469 175.139 174.700 -0.051 0.000 1.119 253 T CA 0.333 62.391 62.100 -0.069 0.000 1.008 253 T CB 1.546 70.365 68.868 -0.082 0.000 1.129 253 T HN 0.925 nan 8.240 nan 0.000 0.480 254 G N 2.228 111.007 108.800 -0.035 0.000 2.148 254 G HA2 -0.204 3.756 3.960 0.001 0.000 0.254 254 G HA3 -0.204 3.756 3.960 0.001 0.000 0.254 254 G C 0.214 175.107 174.900 -0.013 0.000 0.981 254 G CA 0.643 45.730 45.100 -0.023 0.000 0.670 254 G HN 1.353 nan 8.290 nan 0.000 0.528 255 S N -0.419 115.276 115.700 -0.007 0.000 2.525 255 S HA 0.785 5.256 4.470 0.001 0.000 0.290 255 S C 0.008 174.612 174.600 0.006 0.000 1.152 255 S CA -0.802 57.403 58.200 0.009 0.000 1.072 255 S CB 1.138 64.358 63.200 0.034 0.000 1.027 255 S HN 0.603 nan 8.310 nan 0.000 0.500 256 I N 4.405 124.979 120.570 0.005 0.000 2.411 256 I HA 0.382 4.552 4.170 0.001 0.000 0.284 256 I C -0.648 175.474 176.117 0.008 0.000 1.012 256 I CA -0.582 60.716 61.300 -0.003 0.000 1.119 256 I CB 1.542 39.528 38.000 -0.023 0.000 1.261 256 I HN 0.583 nan 8.210 nan 0.000 0.448 257 I N 6.647 127.228 120.570 0.018 0.000 2.301 257 I HA 0.217 4.387 4.170 0.001 0.000 0.292 257 I C 0.326 176.444 176.117 0.002 0.000 1.046 257 I CA -0.617 60.697 61.300 0.023 0.000 1.282 257 I CB 0.502 38.535 38.000 0.055 0.000 1.409 257 I HN 0.463 nan 8.210 nan 0.000 0.484 258 K N 5.123 125.519 120.400 -0.006 0.000 2.401 258 K HA 0.261 4.581 4.320 0.001 0.000 0.278 258 K C -0.484 176.106 176.600 -0.016 0.000 1.018 258 K CA -0.113 56.165 56.287 -0.015 0.000 0.981 258 K CB 1.148 33.640 32.500 -0.014 0.000 0.933 258 K HN 0.369 nan 8.250 nan 0.000 0.477 259 V N 4.101 124.002 119.914 -0.022 0.000 2.313 259 V HA 0.042 4.163 4.120 0.001 0.000 0.262 259 V C -0.266 175.811 176.094 -0.027 0.000 1.011 259 V CA -0.456 61.830 62.300 -0.024 0.000 0.858 259 V CB 0.393 32.203 31.823 -0.022 0.000 1.104 259 V HN 0.903 nan 8.190 nan 0.000 0.456 260 D N 1.374 121.762 120.400 -0.021 0.000 2.527 260 D HA 0.143 4.784 4.640 0.001 0.000 0.224 260 D C 1.388 177.684 176.300 -0.006 0.000 1.217 260 D CA 0.377 54.367 54.000 -0.016 0.000 0.819 260 D CB 0.675 41.467 40.800 -0.013 0.000 1.061 260 D HN 0.575 nan 8.370 nan 0.000 0.515 261 G N 0.636 109.431 108.800 -0.009 0.000 2.296 261 G HA2 -0.115 3.846 3.960 0.001 0.000 0.282 261 G HA3 -0.115 3.846 3.960 0.001 0.000 0.282 261 G C 1.285 176.185 174.900 -0.001 0.000 1.014 261 G CA 0.852 45.949 45.100 -0.005 0.000 0.812 261 G HN 1.450 nan 8.290 nan 0.000 0.508 262 G N -1.828 106.972 108.800 -0.001 0.000 2.179 262 G HA2 -0.188 3.773 3.960 0.001 0.000 0.260 262 G HA3 -0.188 3.773 3.960 0.001 0.000 0.260 262 G C 1.195 176.100 174.900 0.009 0.000 0.977 262 G CA 1.059 46.160 45.100 0.001 0.000 0.641 262 G HN 1.578 nan 8.290 nan 0.000 0.533 263 L N 2.196 123.431 121.223 0.021 0.000 2.013 263 L HA -0.065 4.276 4.340 0.001 0.000 0.212 263 L C 2.935 179.833 176.870 0.047 0.000 1.073 263 L CA 3.487 58.355 54.840 0.045 0.000 0.753 263 L CB -0.626 41.478 42.059 0.076 0.000 0.890 263 L HN 0.847 nan 8.230 nan 0.000 0.432 264 S N -1.561 114.161 115.700 0.037 0.000 2.507 264 S HA -0.105 4.366 4.470 0.001 0.000 0.235 264 S C 1.790 176.410 174.600 0.034 0.000 0.988 264 S CA 1.089 59.312 58.200 0.040 0.000 0.944 264 S CB -0.777 62.439 63.200 0.027 0.000 0.762 264 S HN 0.542 nan 8.310 nan 0.000 0.526 265 L N 1.236 122.472 121.223 0.021 0.000 2.558 265 L HA 0.245 4.586 4.340 0.001 0.000 0.225 265 L C -0.031 176.842 176.870 0.004 0.000 1.128 265 L CA -0.094 54.756 54.840 0.017 0.000 0.868 265 L CB -0.043 42.021 42.059 0.008 0.000 1.006 265 L HN 0.188 nan 8.230 nan 0.000 0.454 266 V N 0.738 120.643 119.914 -0.014 0.000 2.385 266 V HA 0.063 4.183 4.120 0.001 0.000 0.269 266 V C 0.200 176.257 176.094 -0.062 0.000 1.043 266 V CA -0.865 61.382 62.300 -0.088 0.000 0.906 266 V CB 0.113 31.882 31.823 -0.091 0.000 0.995 266 V HN 0.365 nan 8.190 nan 0.000 0.467 267 H N 3.596 122.672 119.070 0.010 0.000 2.745 267 H HA 0.611 5.168 4.556 0.002 0.000 0.373 267 H C 0.548 175.876 175.328 -0.001 0.000 1.226 267 H CA 0.095 56.148 56.048 0.008 0.000 1.435 267 H CB 0.273 30.039 29.762 0.007 0.000 1.461 267 H HN 0.764 nan 8.280 nan 0.000 0.616 268 A N 0.000 122.955 122.820 0.225 0.000 2.254 268 A HA 0.000 4.321 4.320 0.001 0.000 0.244 268 A CA 0.000 52.120 52.037 0.139 0.000 0.836 268 A CB 0.000 19.052 19.000 0.087 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486