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 3jqa_1_B DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVXQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE XNLSIVNLCD 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 0.000 176.542 176.600 -0.096 0.000 1.382 2 E CA 0.000 56.367 56.400 -0.056 0.000 0.976 2 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 3 A N 1.087 123.832 122.820 -0.125 0.000 2.388 3 A HA 0.568 3.396 4.320 -2.486 0.000 0.257 3 A C -2.085 175.366 177.584 -0.221 0.000 1.095 3 A CA -0.996 50.921 52.037 -0.200 0.000 0.791 3 A CB -0.270 18.596 19.000 -0.222 0.000 1.029 3 A HN 0.448 nan 8.150 nan 0.000 0.489 4 P HA 0.418 nan 4.420 nan 0.000 0.273 4 P C -0.564 176.643 177.300 -0.156 0.000 1.250 4 P CA -0.046 62.902 63.100 -0.254 0.000 0.793 4 P CB 0.907 32.355 31.700 -0.420 0.000 1.011 5 A N -0.035 122.802 122.820 0.028 0.000 2.414 5 A HA 0.741 3.570 4.320 -2.486 0.000 0.306 5 A C -1.046 176.653 177.584 0.191 0.000 1.054 5 A CA -0.621 51.445 52.037 0.050 0.000 0.724 5 A CB 1.474 20.475 19.000 0.001 0.000 1.267 5 A HN 0.587 nan 8.150 nan 0.000 0.418 6 A N 1.213 124.118 122.820 0.142 0.000 2.386 6 A HA 0.704 3.533 4.320 -2.486 0.000 0.311 6 A C -0.954 176.677 177.584 0.077 0.000 1.068 6 A CA -0.472 51.594 52.037 0.049 0.000 0.743 6 A CB 1.384 20.285 19.000 -0.165 0.000 1.258 6 A HN 1.176 nan 8.150 nan 0.000 0.429 7 V N 2.377 122.331 119.914 0.066 0.000 2.394 7 V HA 0.458 3.087 4.120 -2.486 0.000 0.282 7 V C -0.393 175.715 176.094 0.022 0.000 1.031 7 V CA -0.306 62.039 62.300 0.075 0.000 0.881 7 V CB 1.416 33.290 31.823 0.084 0.000 0.982 7 V HN 0.633 nan 8.190 nan 0.000 0.451 8 V N 4.393 124.338 119.914 0.051 0.000 2.444 8 V HA 0.424 3.052 4.120 -2.486 0.000 0.294 8 V C 0.345 176.496 176.094 0.094 0.000 1.022 8 V CA -0.592 61.729 62.300 0.035 0.000 0.850 8 V CB 2.142 33.982 31.823 0.028 0.000 0.992 8 V HN 1.002 nan 8.190 nan 0.000 0.426 9 T N 0.819 115.408 114.554 0.058 0.000 2.910 9 T HA 0.538 3.396 4.350 -2.486 0.000 0.293 9 T C 0.994 175.834 174.700 0.233 0.000 1.015 9 T CA 0.310 62.484 62.100 0.123 0.000 1.094 9 T CB 1.363 70.162 68.868 -0.114 0.000 0.968 9 T HN 1.916 nan 8.240 nan 0.000 0.521 10 G N 1.111 110.195 108.800 0.473 0.000 2.366 10 G HA2 -0.019 2.450 3.960 -2.486 0.000 0.299 10 G HA3 -0.019 2.450 3.960 -2.486 0.000 0.299 10 G C 0.669 175.661 174.900 0.153 0.000 1.020 10 G CA 0.014 45.271 45.100 0.262 0.000 1.026 10 G HN 1.538 nan 8.290 nan 0.000 0.512 11 A N -0.841 122.069 122.820 0.149 0.000 2.275 11 A HA 0.700 3.528 4.320 -2.486 0.000 0.212 11 A C 2.352 179.971 177.584 0.058 0.000 1.201 11 A CA 1.267 53.359 52.037 0.091 0.000 0.843 11 A CB -0.059 18.997 19.000 0.095 0.000 0.873 11 A HN 1.734 nan 8.150 nan 0.000 0.492 12 A N -0.155 122.699 122.820 0.057 0.000 2.014 12 A HA 0.152 2.981 4.320 -2.486 0.000 0.218 12 A C 1.059 178.641 177.584 -0.003 0.000 1.163 12 A CA 1.019 53.061 52.037 0.008 0.000 0.652 12 A CB 0.059 19.049 19.000 -0.016 0.000 0.808 12 A HN 0.437 nan 8.150 nan 0.000 0.449 13 K N -2.694 117.714 120.400 0.013 0.000 2.495 13 K HA 0.569 3.398 4.320 -2.486 0.000 0.268 13 K C 0.007 176.610 176.600 0.005 0.000 1.008 13 K CA -1.002 55.287 56.287 0.004 0.000 0.882 13 K CB 1.995 34.500 32.500 0.007 0.000 1.443 13 K HN 0.232 nan 8.250 nan 0.000 0.447 14 R N -0.301 120.196 120.500 -0.004 0.000 3.853 14 R HA -0.327 2.522 4.340 -2.486 0.000 0.440 14 R C 1.531 177.824 176.300 -0.012 0.000 0.241 14 R CA 1.786 57.880 56.100 -0.011 0.000 1.395 14 R CB -1.537 28.754 30.300 -0.015 0.000 0.984 14 R HN 0.619 nan 8.270 nan 0.000 0.570 15 I N 0.273 120.833 120.570 -0.017 0.000 2.252 15 I HA -0.158 2.521 4.170 -2.486 0.000 0.245 15 I C 2.526 178.639 176.117 -0.007 0.000 1.102 15 I CA 1.788 63.077 61.300 -0.019 0.000 1.385 15 I CB -0.591 37.390 38.000 -0.032 0.000 1.064 15 I HN 0.749 nan 8.210 nan 0.000 0.414 16 G N 0.472 109.275 108.800 0.005 0.000 2.442 16 G HA2 -0.279 2.189 3.960 -2.486 0.000 0.219 16 G HA3 -0.279 2.189 3.960 -2.486 0.000 0.219 16 G C 1.785 176.695 174.900 0.016 0.000 1.141 16 G CA 0.594 45.704 45.100 0.018 0.000 0.763 16 G HN 0.270 nan 8.290 nan 0.000 0.554 17 R N 0.487 120.995 120.500 0.013 0.000 2.081 17 R HA 0.014 2.863 4.340 -2.486 0.000 0.235 17 R C 2.863 179.163 176.300 0.000 0.000 1.131 17 R CA 1.454 57.557 56.100 0.005 0.000 0.960 17 R CB -0.371 29.928 30.300 -0.002 0.000 0.856 17 R HN 0.289 nan 8.270 nan 0.000 0.436 18 A N 1.047 123.866 122.820 -0.002 0.000 1.902 18 A HA -0.122 2.706 4.320 -2.486 0.000 0.217 18 A C 2.143 179.727 177.584 -0.001 0.000 1.181 18 A CA 1.296 53.331 52.037 -0.002 0.000 0.623 18 A CB -0.454 18.543 19.000 -0.006 0.000 0.818 18 A HN 0.350 nan 8.150 nan 0.000 0.443 19 I N -0.214 120.352 120.570 -0.007 0.000 2.179 19 I HA -0.301 2.377 4.170 -2.486 0.000 0.242 19 I C 2.999 179.106 176.117 -0.015 0.000 1.088 19 I CA 1.166 62.456 61.300 -0.018 0.000 1.357 19 I CB -0.410 37.573 38.000 -0.027 0.000 1.051 19 I HN 0.358 nan 8.210 nan 0.000 0.409 20 A N 0.394 123.214 122.820 -0.001 0.000 1.902 20 A HA -0.154 2.675 4.320 -2.486 0.000 0.217 20 A C 2.447 180.055 177.584 0.040 0.000 1.181 20 A CA 1.775 53.821 52.037 0.015 0.000 0.623 20 A CB -0.989 18.025 19.000 0.024 0.000 0.818 20 A HN 0.246 nan 8.150 nan 0.000 0.443 21 V N 0.163 120.093 119.914 0.026 0.000 2.295 21 V HA -0.272 2.357 4.120 -2.486 0.000 0.246 21 V C 2.504 178.647 176.094 0.081 0.000 1.049 21 V CA 2.359 64.684 62.300 0.042 0.000 1.024 21 V CB -0.601 31.232 31.823 0.015 0.000 0.648 21 V HN 0.526 nan 8.190 nan 0.000 0.447 22 K N -0.482 119.948 120.400 0.049 0.000 2.097 22 K HA -0.069 2.759 4.320 -2.486 0.000 0.205 22 K C 2.141 178.779 176.600 0.064 0.000 1.050 22 K CA 1.170 57.487 56.287 0.050 0.000 0.938 22 K CB -0.277 32.239 32.500 0.026 0.000 0.718 22 K HN 0.357 nan 8.250 nan 0.000 0.442 23 L N 0.316 121.558 121.223 0.032 0.000 2.012 23 L HA -0.246 2.603 4.340 -2.486 0.000 0.210 23 L C 2.769 179.746 176.870 0.179 0.000 1.073 23 L CA 1.368 56.217 54.840 0.014 0.000 0.748 23 L CB -0.628 41.324 42.059 -0.178 0.000 0.891 23 L HN 0.383 nan 8.230 nan 0.000 0.431 24 H N 0.332 119.439 119.070 0.062 0.000 2.353 24 H HA -0.172 2.892 4.556 -2.487 0.000 0.300 24 H C 2.159 177.517 175.328 0.051 0.000 1.090 24 H CA 1.815 57.899 56.048 0.059 0.000 1.327 24 H CB 0.195 29.973 29.762 0.026 0.000 1.383 24 H HN 0.454 nan 8.280 nan 0.000 0.508 25 Q N -0.465 119.419 119.800 0.141 0.000 2.170 25 Q HA -0.084 2.764 4.340 -2.486 0.000 0.203 25 Q C 1.937 177.953 176.000 0.025 0.000 0.976 25 Q CA 1.780 57.627 55.803 0.074 0.000 0.858 25 Q CB 0.134 28.923 28.738 0.085 0.000 0.907 25 Q HN 0.402 nan 8.270 nan 0.000 0.433 26 T N -1.247 113.346 114.554 0.065 0.000 3.085 26 T HA 0.087 2.945 4.350 -2.486 0.000 0.263 26 T C 1.104 175.801 174.700 -0.004 0.000 1.127 26 T CA 0.899 63.042 62.100 0.072 0.000 1.103 26 T CB 0.282 69.256 68.868 0.176 0.000 0.921 26 T HN 0.592 nan 8.240 nan 0.000 0.510 27 G N 0.104 108.863 108.800 -0.067 0.000 2.205 27 G HA2 -0.175 2.294 3.960 -2.486 0.000 0.180 27 G HA3 -0.175 2.294 3.960 -2.486 0.000 0.180 27 G C -0.146 174.588 174.900 -0.277 0.000 1.004 27 G CA -0.801 44.178 45.100 -0.202 0.000 0.670 27 G HN 0.474 nan 8.290 nan 0.000 0.496 28 Y N 1.445 121.635 120.300 -0.183 0.000 2.346 28 Y HA 0.575 3.630 4.550 -2.490 0.000 0.330 28 Y C 1.500 177.249 175.900 -0.251 0.000 1.178 28 Y CA -0.156 57.835 58.100 -0.182 0.000 1.331 28 Y CB 0.568 38.965 38.460 -0.105 0.000 1.253 28 Y HN 0.101 nan 8.280 nan 0.000 0.529 29 R N 1.439 121.806 120.500 -0.222 0.000 2.490 29 R HA 0.578 3.427 4.340 -2.486 0.000 0.278 29 R C -1.239 174.872 176.300 -0.315 0.000 1.069 29 R CA -0.638 55.162 56.100 -0.500 0.000 1.080 29 R CB 0.921 30.446 30.300 -1.291 0.000 1.030 29 R HN 0.363 nan 8.270 nan 0.000 0.491 30 V N 2.820 122.676 119.914 -0.097 0.000 2.709 30 V HA 0.258 2.886 4.120 -2.486 0.000 0.308 30 V C -0.484 175.809 176.094 0.332 0.000 1.062 30 V CA -0.895 61.488 62.300 0.138 0.000 0.901 30 V CB 2.338 34.240 31.823 0.133 0.000 1.003 30 V HN 0.441 nan 8.190 nan 0.000 0.425 31 V N 5.797 125.893 119.914 0.303 0.000 2.364 31 V HA 0.423 3.052 4.120 -2.486 0.000 0.272 31 V C 0.015 176.221 176.094 0.187 0.000 1.036 31 V CA -0.249 62.203 62.300 0.254 0.000 0.880 31 V CB 1.288 33.237 31.823 0.211 0.000 0.991 31 V HN 0.667 nan 8.190 nan 0.000 0.460 32 I N 5.877 126.553 120.570 0.177 0.000 2.269 32 I HA 0.221 2.900 4.170 -2.486 0.000 0.293 32 I C 0.585 176.832 176.117 0.215 0.000 1.106 32 I CA -0.132 61.266 61.300 0.164 0.000 1.248 32 I CB 0.029 38.102 38.000 0.122 0.000 1.444 32 I HN 0.666 nan 8.210 nan 0.000 0.497 33 H N 8.093 127.242 119.070 0.131 0.000 2.582 33 H HA 0.276 3.340 4.556 -2.486 0.000 0.345 33 H C -1.451 173.993 175.328 0.193 0.000 1.104 33 H CA -0.057 56.057 56.048 0.110 0.000 1.390 33 H CB 1.106 30.896 29.762 0.046 0.000 1.461 33 H HN 0.566 nan 8.280 nan 0.000 0.551 34 Y N 2.000 121.797 120.300 -0.837 0.000 2.625 34 Y HA 0.270 3.328 4.550 -2.487 0.000 0.338 34 Y C 0.154 175.755 175.900 -0.498 0.000 1.123 34 Y CA -0.944 56.830 58.100 -0.544 0.000 1.046 34 Y CB 1.138 39.481 38.460 -0.195 0.000 1.299 34 Y HN 0.710 nan 8.280 nan 0.000 0.464 35 H N 0.289 119.241 119.070 -0.195 0.000 2.329 35 H HA 0.253 3.318 4.556 -2.486 0.000 0.285 35 H C 0.152 175.526 175.328 0.077 0.000 1.062 35 H CA 0.447 56.432 56.048 -0.105 0.000 1.511 35 H CB 0.619 30.397 29.762 0.027 0.000 1.471 35 H HN 0.745 nan 8.280 nan 0.000 0.613 36 N N 0.416 119.079 118.700 -0.062 0.000 2.356 36 N HA 0.025 3.273 4.740 -2.486 0.000 0.178 36 N C -0.005 175.538 175.510 0.055 0.000 1.075 36 N CA 0.224 53.222 53.050 -0.085 0.000 0.889 36 N CB 0.787 39.162 38.487 -0.186 0.000 0.999 36 N HN 0.032 nan 8.380 nan 0.000 0.464 37 S N 1.171 116.933 115.700 0.103 0.000 3.965 37 S HA 0.355 3.334 4.470 -2.486 0.000 0.195 37 S C 1.294 175.713 174.600 -0.303 0.000 1.449 37 S CA -0.431 57.742 58.200 -0.046 0.000 0.965 37 S CB 0.490 63.677 63.200 -0.022 0.000 1.459 37 S HN 0.304 nan 8.310 nan 0.000 0.476 38 A N 1.760 124.365 122.820 -0.357 0.000 1.898 38 A HA -0.121 2.708 4.320 -2.486 0.000 0.216 38 A C 2.026 179.333 177.584 -0.462 0.000 1.181 38 A CA 1.310 52.915 52.037 -0.720 0.000 0.620 38 A CB -0.368 18.472 19.000 -0.267 0.000 0.819 38 A HN 0.632 nan 8.150 nan 0.000 0.442 39 E N -0.212 119.841 120.200 -0.244 0.000 2.077 39 E HA -0.117 2.741 4.350 -2.486 0.000 0.193 39 E C 2.105 178.609 176.600 -0.159 0.000 0.989 39 E CA 1.026 57.329 56.400 -0.163 0.000 0.800 39 E CB -0.234 29.406 29.700 -0.101 0.000 0.746 39 E HN 0.543 nan 8.360 nan 0.000 0.452 40 A N 1.054 123.777 122.820 -0.161 0.000 1.898 40 A HA -0.048 2.780 4.320 -2.486 0.000 0.216 40 A C 2.380 179.876 177.584 -0.147 0.000 1.181 40 A CA 1.607 53.570 52.037 -0.124 0.000 0.620 40 A CB -0.729 18.217 19.000 -0.090 0.000 0.819 40 A HN 0.401 nan 8.150 nan 0.000 0.442 41 A N -0.512 122.159 122.820 -0.248 0.000 1.877 41 A HA -0.029 2.800 4.320 -2.486 0.000 0.216 41 A C 2.234 179.718 177.584 -0.167 0.000 1.186 41 A CA 1.895 53.792 52.037 -0.233 0.000 0.620 41 A CB -0.945 17.761 19.000 -0.491 0.000 0.822 41 A HN 0.389 nan 8.150 nan 0.000 0.443 42 V N -0.580 119.211 119.914 -0.205 0.000 2.358 42 V HA -0.187 2.442 4.120 -2.486 0.000 0.246 42 V C 2.788 178.834 176.094 -0.080 0.000 1.047 42 V CA 2.218 64.447 62.300 -0.118 0.000 1.035 42 V CB -0.679 31.074 31.823 -0.117 0.000 0.658 42 V HN 0.655 nan 8.190 nan 0.000 0.452 43 S N -0.216 115.432 115.700 -0.086 0.000 2.383 43 S HA -0.194 2.784 4.470 -2.486 0.000 0.229 43 S C 1.928 176.493 174.600 -0.058 0.000 1.030 43 S CA 1.947 60.109 58.200 -0.063 0.000 1.002 43 S CB -0.314 62.850 63.200 -0.061 0.000 0.829 43 S HN 0.434 nan 8.310 nan 0.000 0.467 44 L N 1.821 123.006 121.223 -0.064 0.000 2.027 44 L HA 0.169 3.017 4.340 -2.486 0.000 0.206 44 L C 2.501 179.330 176.870 -0.068 0.000 1.074 44 L CA 2.137 56.940 54.840 -0.062 0.000 0.745 44 L CB -1.345 40.683 42.059 -0.051 0.000 0.898 44 L HN 0.288 nan 8.230 nan 0.000 0.433 45 A N -0.541 122.250 122.820 -0.049 0.000 1.883 45 A HA -0.259 2.569 4.320 -2.486 0.000 0.217 45 A C 1.991 179.554 177.584 -0.035 0.000 1.186 45 A CA 2.110 54.130 52.037 -0.029 0.000 0.624 45 A CB -0.998 18.005 19.000 0.004 0.000 0.822 45 A HN 0.560 nan 8.150 nan 0.000 0.444 46 D N -0.815 119.565 120.400 -0.033 0.000 2.117 46 D HA -0.146 3.003 4.640 -2.486 0.000 0.197 46 D C 1.910 178.189 176.300 -0.035 0.000 0.987 46 D CA 1.425 55.410 54.000 -0.025 0.000 0.829 46 D CB -0.399 40.386 40.800 -0.024 0.000 0.961 46 D HN 0.738 nan 8.370 nan 0.000 0.460 47 E N 0.332 120.502 120.200 -0.051 0.000 2.051 47 E HA -0.154 2.705 4.350 -2.486 0.000 0.192 47 E C 2.203 178.749 176.600 -0.090 0.000 0.991 47 E CA 0.680 57.045 56.400 -0.057 0.000 0.799 47 E CB -0.072 29.592 29.700 -0.060 0.000 0.748 47 E HN 0.231 nan 8.360 nan 0.000 0.449 48 L N 0.837 121.958 121.223 -0.170 0.000 2.056 48 L HA -0.151 2.698 4.340 -2.486 0.000 0.207 48 L C 2.305 179.094 176.870 -0.135 0.000 1.078 48 L CA 0.784 55.404 54.840 -0.367 0.000 0.749 48 L CB -0.534 41.126 42.059 -0.665 0.000 0.901 48 L HN 0.156 nan 8.230 nan 0.000 0.433 49 N N 0.423 119.100 118.700 -0.040 0.000 2.309 49 N HA -0.187 3.061 4.740 -2.486 0.000 0.182 49 N C 1.751 177.287 175.510 0.043 0.000 1.018 49 N CA 1.018 54.093 53.050 0.042 0.000 0.876 49 N CB -0.074 38.440 38.487 0.044 0.000 0.972 49 N HN 0.320 nan 8.380 nan 0.000 0.434 50 K N 1.086 121.497 120.400 0.018 0.000 2.097 50 K HA -0.133 2.695 4.320 -2.486 0.000 0.205 50 K C 1.812 178.435 176.600 0.039 0.000 1.050 50 K CA 1.103 57.403 56.287 0.021 0.000 0.938 50 K CB 0.113 32.617 32.500 0.006 0.000 0.718 50 K HN -0.048 nan 8.250 nan 0.000 0.442 51 E N 0.244 120.480 120.200 0.059 0.000 2.046 51 E HA -0.029 2.830 4.350 -2.486 0.000 0.190 51 E C -0.303 176.362 176.600 0.108 0.000 0.982 51 E CA 1.159 57.618 56.400 0.098 0.000 0.800 51 E CB 0.365 30.164 29.700 0.165 0.000 0.756 51 E HN 0.104 nan 8.360 nan 0.000 0.449 52 R N -0.122 120.467 120.500 0.149 0.000 2.515 52 R HA 0.389 3.238 4.340 -2.486 0.000 0.291 52 R C -1.081 175.284 176.300 0.107 0.000 1.046 52 R CA -0.462 55.699 56.100 0.102 0.000 0.914 52 R CB 2.115 32.451 30.300 0.060 0.000 1.191 52 R HN -0.072 nan 8.270 nan 0.000 0.435 53 S N 2.255 117.998 115.700 0.072 0.000 2.549 53 S HA -0.034 2.945 4.470 -2.486 0.000 0.286 53 S C 0.772 175.429 174.600 0.094 0.000 1.314 53 S CA 0.078 58.321 58.200 0.073 0.000 1.062 53 S CB 0.218 63.449 63.200 0.052 0.000 0.865 53 S HN 0.801 nan 8.310 nan 0.000 0.498 54 N N 0.729 119.498 118.700 0.115 0.000 2.738 54 N HA -0.174 3.075 4.740 -2.486 0.000 0.249 54 N C 0.557 176.213 175.510 0.242 0.000 1.047 54 N CA 1.155 54.303 53.050 0.164 0.000 0.707 54 N CB -1.216 37.351 38.487 0.134 0.000 0.937 54 N HN 0.823 nan 8.380 nan 0.000 0.545 55 T N -3.985 110.700 114.554 0.219 0.000 3.040 55 T HA 0.659 3.517 4.350 -2.486 0.000 0.266 55 T C 0.310 175.145 174.700 0.225 0.000 1.005 55 T CA 0.305 62.500 62.100 0.159 0.000 0.906 55 T CB 0.665 69.616 68.868 0.138 0.000 1.082 55 T HN 0.574 nan 8.240 nan 0.000 0.531 56 A N 1.337 124.335 122.820 0.298 0.000 2.427 56 A HA 0.799 3.627 4.320 -2.486 0.000 0.298 56 A C -0.629 177.104 177.584 0.248 0.000 1.036 56 A CA -0.716 51.484 52.037 0.272 0.000 0.701 56 A CB 1.812 20.867 19.000 0.092 0.000 1.250 56 A HN 0.979 nan 8.150 nan 0.000 0.412 57 V N 0.566 120.633 119.914 0.255 0.000 3.040 57 V HA 0.947 3.575 4.120 -2.486 0.000 0.312 57 V C 0.077 176.252 176.094 0.135 0.000 1.115 57 V CA -0.285 62.096 62.300 0.136 0.000 0.998 57 V CB 1.079 32.922 31.823 0.033 0.000 1.042 57 V HN 1.796 nan 8.190 nan 0.000 0.433 61 A N 2.919 125.658 122.820 -0.136 0.000 2.577 61 A HA 0.506 3.334 4.320 -2.486 0.000 0.297 61 A C -1.751 175.903 177.584 0.118 0.000 1.060 61 A CA -0.620 51.461 52.037 0.073 0.000 0.697 61 A CB 1.598 20.679 19.000 0.134 0.000 1.281 61 A HN 0.571 nan 8.150 nan 0.000 0.402 62 D N 1.549 121.945 120.400 -0.007 0.000 2.264 62 D HA 0.450 3.599 4.640 -2.486 0.000 0.250 62 D C 0.307 176.515 176.300 -0.154 0.000 1.113 62 D CA -0.058 53.769 54.000 -0.289 0.000 0.871 62 D CB 0.919 41.616 40.800 -0.170 0.000 1.167 62 D HN 0.384 nan 8.370 nan 0.000 0.447 63 L N 2.781 123.896 121.223 -0.181 0.000 2.769 63 L HA 0.149 2.997 4.340 -2.486 0.000 0.240 63 L C 0.663 177.496 176.870 -0.063 0.000 1.163 63 L CA -0.179 54.605 54.840 -0.092 0.000 0.962 63 L CB 0.164 42.172 42.059 -0.085 0.000 1.258 63 L HN 0.283 nan 8.230 nan 0.000 0.513 64 T N 0.725 115.233 114.554 -0.076 0.000 2.940 64 T HA -0.075 2.784 4.350 -2.486 0.000 0.309 64 T C 0.522 175.218 174.700 -0.006 0.000 1.056 64 T CA 0.056 62.142 62.100 -0.023 0.000 1.137 64 T CB 0.473 69.335 68.868 -0.010 0.000 0.976 64 T HN 0.252 nan 8.240 nan 0.000 0.547 65 N N 1.702 120.407 118.700 0.008 0.000 2.454 65 N HA 0.158 3.406 4.740 -2.486 0.000 0.260 65 N C -0.224 175.293 175.510 0.012 0.000 1.218 65 N CA 0.039 53.095 53.050 0.011 0.000 0.904 65 N CB 0.325 38.818 38.487 0.011 0.000 1.065 65 N HN 0.793 nan 8.380 nan 0.000 0.462 66 S N 1.944 117.652 115.700 0.012 0.000 2.655 66 S HA 0.096 3.074 4.470 -2.486 0.000 0.266 66 S C 0.674 175.283 174.600 0.014 0.000 1.149 66 S CA -0.872 57.336 58.200 0.013 0.000 0.818 66 S CB 0.540 63.747 63.200 0.012 0.000 1.130 66 S HN 0.716 nan 8.310 nan 0.000 0.476 67 N N 0.710 119.418 118.700 0.013 0.000 2.364 67 N HA -0.125 3.124 4.740 -2.486 0.000 0.183 67 N C 1.598 177.116 175.510 0.013 0.000 1.022 67 N CA 1.869 54.927 53.050 0.013 0.000 0.883 67 N CB -0.821 37.673 38.487 0.011 0.000 0.965 67 N HN 1.164 nan 8.380 nan 0.000 0.438 68 V N -2.789 117.132 119.914 0.011 0.000 3.647 68 V HA 0.197 2.826 4.120 -2.486 0.000 0.279 68 V C 2.094 178.193 176.094 0.008 0.000 1.314 68 V CA -0.110 62.196 62.300 0.010 0.000 1.125 68 V CB -0.662 31.166 31.823 0.009 0.000 0.907 68 V HN 0.050 nan 8.190 nan 0.000 0.434 69 L N 1.677 122.906 121.223 0.010 0.000 2.012 69 L HA 0.082 2.931 4.340 -2.486 0.000 0.210 69 L C -0.015 176.861 176.870 0.010 0.000 1.073 69 L CA 2.553 57.398 54.840 0.008 0.000 0.748 69 L CB -1.589 40.477 42.059 0.013 0.000 0.891 69 L HN 0.277 nan 8.230 nan 0.000 0.431 70 P HA -0.178 nan 4.420 nan 0.000 0.216 70 P C 1.563 178.863 177.300 0.001 0.000 1.153 70 P CA 2.129 65.238 63.100 0.015 0.000 0.858 70 P CB -0.230 31.485 31.700 0.025 0.000 0.789 71 A N -0.694 122.127 122.820 0.002 0.000 1.902 71 A HA -0.172 2.657 4.320 -2.486 0.000 0.217 71 A C 2.365 179.948 177.584 -0.002 0.000 1.181 71 A CA 2.160 54.197 52.037 -0.001 0.000 0.623 71 A CB -1.550 17.450 19.000 0.001 0.000 0.818 71 A HN 0.128 nan 8.150 nan 0.000 0.443 72 S N -0.739 114.960 115.700 -0.001 0.000 2.359 72 S HA -0.216 2.762 4.470 -2.486 0.000 0.224 72 S C 1.962 176.557 174.600 -0.008 0.000 1.035 72 S CA 1.523 59.722 58.200 -0.002 0.000 1.018 72 S CB -0.742 62.455 63.200 -0.005 0.000 0.876 72 S HN 0.727 nan 8.310 nan 0.000 0.448 73 C N 1.407 120.697 119.300 -0.016 0.000 2.429 73 C HA -0.044 2.924 4.460 -2.486 0.000 0.277 73 C C 2.705 177.691 174.990 -0.007 0.000 1.262 73 C CA 0.637 59.640 59.018 -0.025 0.000 1.733 73 C CB -1.221 26.500 27.740 -0.032 0.000 2.010 73 C HN 0.693 nan 8.230 nan 0.000 0.483 74 E N 0.956 121.151 120.200 -0.007 0.000 2.118 74 E HA -0.285 2.574 4.350 -2.486 0.000 0.195 74 E C 1.946 178.555 176.600 0.015 0.000 0.992 74 E CA 1.541 57.940 56.400 -0.002 0.000 0.804 74 E CB -0.098 29.593 29.700 -0.016 0.000 0.741 74 E HN 0.585 nan 8.360 nan 0.000 0.458 75 E N 0.387 120.595 120.200 0.013 0.000 2.152 75 E HA -0.098 2.760 4.350 -2.486 0.000 0.192 75 E C 1.891 178.514 176.600 0.039 0.000 0.983 75 E CA 0.824 57.237 56.400 0.022 0.000 0.818 75 E CB -0.096 29.612 29.700 0.014 0.000 0.758 75 E HN 0.374 nan 8.360 nan 0.000 0.467 76 I N 0.255 120.848 120.570 0.038 0.000 2.179 76 I HA -0.259 2.420 4.170 -2.486 0.000 0.242 76 I C 1.767 177.935 176.117 0.087 0.000 1.088 76 I CA 0.609 61.941 61.300 0.053 0.000 1.357 76 I CB -0.242 37.767 38.000 0.016 0.000 1.051 76 I HN 0.194 nan 8.210 nan 0.000 0.409 77 I N 0.725 121.358 120.570 0.105 0.000 2.202 77 I HA -0.238 2.440 4.170 -2.486 0.000 0.242 77 I C 2.188 178.461 176.117 0.260 0.000 1.091 77 I CA 1.489 62.903 61.300 0.189 0.000 1.368 77 I CB -1.646 36.471 38.000 0.196 0.000 1.058 77 I HN 0.292 nan 8.210 nan 0.000 0.410 78 N N 0.892 119.697 118.700 0.174 0.000 2.205 78 N HA -0.131 3.117 4.740 -2.486 0.000 0.186 78 N C 2.007 177.603 175.510 0.143 0.000 1.015 78 N CA 1.250 54.398 53.050 0.163 0.000 0.862 78 N CB -0.243 38.278 38.487 0.057 0.000 0.986 78 N HN 0.229 nan 8.380 nan 0.000 0.429 79 S N -0.265 115.487 115.700 0.086 0.000 2.383 79 S HA -0.106 2.872 4.470 -2.486 0.000 0.227 79 S C 2.212 176.797 174.600 -0.026 0.000 1.026 79 S CA 0.594 58.808 58.200 0.023 0.000 0.981 79 S CB -0.407 62.806 63.200 0.022 0.000 0.818 79 S HN 0.525 nan 8.310 nan 0.000 0.472 80 C N 0.893 120.211 119.300 0.029 0.000 2.429 80 C HA -0.045 2.924 4.460 -2.486 0.000 0.277 80 C C 2.228 177.156 174.990 -0.104 0.000 1.262 80 C CA 0.538 59.547 59.018 -0.016 0.000 1.733 80 C CB -1.649 26.111 27.740 0.033 0.000 2.010 80 C HN 0.586 nan 8.230 nan 0.000 0.483 81 F N 1.036 120.994 119.950 0.012 0.000 2.171 81 F HA -0.061 2.975 4.527 -2.485 0.000 0.300 81 F C 2.704 178.480 175.800 -0.040 0.000 1.090 81 F CA 1.753 59.753 58.000 -0.000 0.000 1.293 81 F CB -0.442 38.549 39.000 -0.016 0.000 1.013 81 F HN 0.171 nan 8.300 nan 0.000 0.486 82 R N -0.171 120.381 120.500 0.085 0.000 2.075 82 R HA -0.074 2.775 4.340 -2.486 0.000 0.232 82 R C 2.412 178.643 176.300 -0.116 0.000 1.126 82 R CA 1.141 57.239 56.100 -0.003 0.000 0.963 82 R CB -0.701 29.589 30.300 -0.016 0.000 0.858 82 R HN 0.281 nan 8.270 nan 0.000 0.435 83 A N 0.197 122.835 122.820 -0.303 0.000 1.872 83 A HA -0.049 2.779 4.320 -2.486 0.000 0.214 83 A C 1.494 178.750 177.584 -0.547 0.000 1.187 83 A CA 1.069 52.726 52.037 -0.632 0.000 0.614 83 A CB -0.162 18.088 19.000 -1.250 0.000 0.826 83 A HN 0.310 nan 8.150 nan 0.000 0.442 84 F N -2.300 117.648 119.950 -0.003 0.000 2.746 84 F HA 0.394 3.430 4.527 -2.484 0.000 0.320 84 F C 1.656 177.435 175.800 -0.034 0.000 1.097 84 F CA 0.298 58.284 58.000 -0.024 0.000 1.195 84 F CB 0.772 39.745 39.000 -0.044 0.000 1.056 84 F HN 0.367 nan 8.300 nan 0.000 0.562 85 G N 2.134 111.000 108.800 0.111 0.000 2.162 85 G HA2 -0.286 2.183 3.960 -2.486 0.000 0.260 85 G HA3 -0.286 2.183 3.960 -2.486 0.000 0.260 85 G C 0.140 175.106 174.900 0.110 0.000 0.976 85 G CA 0.386 45.566 45.100 0.134 0.000 0.655 85 G HN 0.541 nan 8.290 nan 0.000 0.533 86 R N -2.505 117.899 120.500 -0.161 0.000 2.741 86 R HA 0.648 3.496 4.340 -2.486 0.000 0.276 86 R C -1.580 174.241 176.300 -0.799 0.000 1.028 86 R CA -0.443 55.411 56.100 -0.410 0.000 0.865 86 R CB 0.779 31.018 30.300 -0.102 0.000 1.268 86 R HN 0.765 nan 8.270 nan 0.000 0.475 87 C N 1.617 120.468 119.300 -0.748 0.000 2.789 87 C HA 0.387 3.355 4.460 -2.486 0.000 0.367 87 C C -0.413 174.549 174.990 -0.047 0.000 1.062 87 C CA -0.321 58.464 59.018 -0.387 0.000 1.297 87 C CB 0.461 27.903 27.740 -0.496 0.000 1.794 87 C HN 1.021 nan 8.230 nan 0.000 0.474 88 D N 2.092 122.573 120.400 0.135 0.000 2.324 88 D HA 0.206 3.354 4.640 -2.486 0.000 0.212 88 D C 0.053 176.585 176.300 0.386 0.000 0.984 88 D CA 0.693 54.841 54.000 0.247 0.000 0.885 88 D CB 0.526 41.446 40.800 0.199 0.000 0.996 88 D HN 0.368 nan 8.370 nan 0.000 0.505 89 V N 1.339 121.425 119.914 0.286 0.000 2.638 89 V HA 0.402 3.030 4.120 -2.486 0.000 0.306 89 V C -1.426 174.633 176.094 -0.057 0.000 1.052 89 V CA -0.985 61.340 62.300 0.043 0.000 0.885 89 V CB 2.537 34.299 31.823 -0.102 0.000 0.999 89 V HN -0.031 nan 8.190 nan 0.000 0.424 90 L N 6.224 127.254 121.223 -0.321 0.000 2.333 90 L HA 0.769 3.617 4.340 -2.486 0.000 0.280 90 L C -0.794 175.934 176.870 -0.236 0.000 1.004 90 L CA -0.107 54.555 54.840 -0.296 0.000 0.820 90 L CB 1.876 43.624 42.059 -0.518 0.000 1.247 90 L HN 0.430 nan 8.230 nan 0.000 0.416 91 V N 5.210 125.035 119.914 -0.148 0.000 2.334 91 V HA 0.442 3.070 4.120 -2.486 0.000 0.281 91 V C -0.217 175.824 176.094 -0.088 0.000 1.016 91 V CA -0.722 61.507 62.300 -0.118 0.000 0.832 91 V CB 1.187 32.953 31.823 -0.095 0.000 0.999 91 V HN 0.711 nan 8.190 nan 0.000 0.439 92 N N 4.062 122.707 118.700 -0.090 0.000 2.555 92 N HA 0.118 3.366 4.740 -2.486 0.000 0.244 92 N C 0.672 176.158 175.510 -0.041 0.000 1.114 92 N CA 0.115 53.124 53.050 -0.069 0.000 0.963 92 N CB 0.959 39.403 38.487 -0.072 0.000 1.276 92 N HN 0.793 nan 8.380 nan 0.000 0.510 93 N N 1.337 120.025 118.700 -0.019 0.000 2.516 93 N HA 0.070 3.318 4.740 -2.486 0.000 0.197 93 N C 0.230 175.759 175.510 0.032 0.000 1.064 93 N CA -0.191 52.860 53.050 0.003 0.000 0.866 93 N CB 0.307 38.800 38.487 0.010 0.000 1.255 93 N HN 0.388 nan 8.380 nan 0.000 0.447 94 A N 0.234 123.086 122.820 0.053 0.000 2.531 94 A HA 0.412 3.241 4.320 -2.486 0.000 0.236 94 A C -0.008 177.626 177.584 0.083 0.000 1.062 94 A CA 0.422 52.517 52.037 0.095 0.000 0.760 94 A CB -0.031 19.047 19.000 0.129 0.000 0.995 94 A HN 0.279 nan 8.150 nan 0.000 0.501 95 S N 0.590 116.359 115.700 0.116 0.000 2.605 95 S HA 0.552 3.530 4.470 -2.486 0.000 0.279 95 S C -0.545 174.170 174.600 0.192 0.000 1.166 95 S CA 0.050 58.337 58.200 0.143 0.000 0.975 95 S CB 0.638 63.926 63.200 0.148 0.000 1.111 95 S HN 2.006 nan 8.310 nan 0.000 0.465 96 A N 3.723 126.664 122.820 0.201 0.000 2.354 96 A HA 0.807 3.635 4.320 -2.486 0.000 0.269 96 A C -0.734 177.003 177.584 0.255 0.000 1.109 96 A CA -0.326 51.849 52.037 0.229 0.000 0.800 96 A CB 0.117 19.229 19.000 0.187 0.000 1.045 96 A HN 1.313 nan 8.150 nan 0.000 0.489 97 F N 3.687 123.658 119.950 0.034 0.000 2.787 97 F HA 0.574 3.611 4.527 -2.483 0.000 0.340 97 F C -1.441 174.411 175.800 0.086 0.000 1.232 97 F CA -0.512 57.433 58.000 -0.091 0.000 1.051 97 F CB 1.079 39.966 39.000 -0.188 0.000 1.330 97 F HN 0.764 nan 8.300 nan 0.000 0.522 98 Y N 3.908 124.004 120.300 -0.339 0.000 2.662 98 Y HA 0.692 3.751 4.550 -2.485 0.000 0.334 98 Y C -3.245 172.204 175.900 -0.751 0.000 1.185 98 Y CA -2.924 54.917 58.100 -0.431 0.000 1.074 98 Y CB 0.375 38.710 38.460 -0.209 0.000 1.330 98 Y HN 0.238 nan 8.280 nan 0.000 0.458 99 P HA 0.246 nan 4.420 nan 0.000 0.274 99 P C -0.381 176.685 177.300 -0.390 0.000 1.231 99 P CA -0.115 62.307 63.100 -1.129 0.000 0.790 99 P CB 1.251 32.433 31.700 -0.863 0.000 0.951 100 T N -1.485 112.871 114.554 -0.330 0.000 3.305 100 T HA 0.389 3.247 4.350 -2.486 0.000 0.348 100 T C -2.756 171.885 174.700 -0.098 0.000 1.394 100 T CA -2.170 59.856 62.100 -0.124 0.000 1.549 100 T CB -0.129 68.700 68.868 -0.066 0.000 0.962 100 T HN 0.112 nan 8.240 nan 0.000 0.609 101 P HA 0.212 nan 4.420 nan 0.000 0.266 101 P C 1.019 178.302 177.300 -0.028 0.000 1.195 101 P CA -0.489 62.578 63.100 -0.054 0.000 0.768 101 P CB 0.887 32.559 31.700 -0.047 0.000 0.838 102 L N 1.663 122.879 121.223 -0.013 0.000 2.156 102 L HA -0.024 2.825 4.340 -2.486 0.000 0.208 102 L C 1.293 178.160 176.870 -0.005 0.000 1.095 102 L CA 1.061 55.898 54.840 -0.006 0.000 0.770 102 L CB -0.288 41.772 42.059 0.002 0.000 0.914 102 L HN 0.295 nan 8.230 nan 0.000 0.439 114 K N 1.952 122.312 120.400 -0.067 0.000 2.298 114 K HA 0.440 3.268 4.320 -2.486 0.000 0.280 114 K C 0.951 177.541 176.600 -0.016 0.000 1.032 114 K CA -0.078 56.182 56.287 -0.045 0.000 0.958 114 K CB 1.060 33.519 32.500 -0.068 0.000 0.978 114 K HN 0.302 nan 8.250 nan 0.000 0.472 115 T N -1.313 113.240 114.554 -0.002 0.000 2.900 115 T HA -0.020 2.838 4.350 -2.486 0.000 0.307 115 T C 1.289 176.001 174.700 0.020 0.000 1.065 115 T CA -0.784 61.320 62.100 0.006 0.000 1.105 115 T CB 1.167 70.040 68.868 0.008 0.000 0.979 115 T HN 0.317 nan 8.240 nan 0.000 0.544 116 V N 1.880 121.805 119.914 0.018 0.000 2.490 116 V HA -0.155 2.473 4.120 -2.486 0.000 0.250 116 V C 2.801 178.913 176.094 0.030 0.000 1.061 116 V CA 2.347 64.663 62.300 0.026 0.000 1.064 116 V CB -0.970 30.861 31.823 0.014 0.000 0.670 116 V HN 1.029 nan 8.190 nan 0.000 0.461 117 E N -0.933 119.281 120.200 0.023 0.000 2.110 117 E HA -0.226 2.632 4.350 -2.486 0.000 0.193 117 E C 2.008 178.629 176.600 0.034 0.000 0.988 117 E CA 1.985 58.398 56.400 0.023 0.000 0.804 117 E CB -1.020 28.690 29.700 0.016 0.000 0.745 117 E HN 0.576 nan 8.360 nan 0.000 0.458 118 T N 1.592 116.171 114.554 0.042 0.000 2.777 118 T HA -0.125 2.733 4.350 -2.486 0.000 0.266 118 T C 1.969 176.730 174.700 0.101 0.000 1.040 118 T CA 1.587 63.723 62.100 0.059 0.000 1.141 118 T CB -0.132 68.765 68.868 0.048 0.000 0.868 118 T HN 0.278 nan 8.240 nan 0.000 0.444 119 Q N 0.349 120.221 119.800 0.120 0.000 2.096 119 Q HA -0.081 2.768 4.340 -2.486 0.000 0.204 119 Q C 2.546 178.604 176.000 0.097 0.000 0.982 119 Q CA 1.177 57.093 55.803 0.189 0.000 0.850 119 Q CB -0.478 28.371 28.738 0.184 0.000 0.901 119 Q HN 0.328 nan 8.270 nan 0.000 0.422 120 V N 1.162 121.111 119.914 0.057 0.000 2.255 120 V HA -0.326 2.303 4.120 -2.486 0.000 0.247 120 V C 2.328 178.440 176.094 0.030 0.000 1.051 120 V CA 1.970 64.287 62.300 0.029 0.000 1.018 120 V CB -1.083 30.751 31.823 0.018 0.000 0.641 120 V HN 0.444 nan 8.190 nan 0.000 0.445 121 A N -0.631 122.213 122.820 0.040 0.000 1.908 121 A HA -0.272 2.557 4.320 -2.486 0.000 0.218 121 A C 2.182 179.793 177.584 0.045 0.000 1.181 121 A CA 2.166 54.225 52.037 0.036 0.000 0.627 121 A CB -0.459 18.564 19.000 0.037 0.000 0.818 121 A HN 0.666 nan 8.150 nan 0.000 0.445 122 E N -0.504 119.743 120.200 0.077 0.000 2.033 122 E HA -0.044 2.815 4.350 -2.486 0.000 0.189 122 E C 2.039 178.677 176.600 0.063 0.000 0.979 122 E CA 1.022 57.481 56.400 0.098 0.000 0.802 122 E CB -0.228 29.596 29.700 0.205 0.000 0.763 122 E HN 0.598 nan 8.360 nan 0.000 0.449 123 L N 0.820 122.057 121.223 0.022 0.000 2.072 123 L HA -0.129 2.720 4.340 -2.486 0.000 0.205 123 L C 2.302 179.176 176.870 0.007 0.000 1.079 123 L CA 0.488 55.319 54.840 -0.015 0.000 0.752 123 L CB -0.173 41.828 42.059 -0.097 0.000 0.906 123 L HN 0.185 nan 8.230 nan 0.000 0.436 124 I N -0.181 120.390 120.570 0.002 0.000 2.406 124 I HA -0.054 2.624 4.170 -2.486 0.000 0.249 124 I C 2.632 178.749 176.117 0.000 0.000 1.122 124 I CA 1.287 62.583 61.300 -0.007 0.000 1.431 124 I CB -1.934 36.059 38.000 -0.012 0.000 1.087 124 I HN 0.188 nan 8.210 nan 0.000 0.424 125 G N 1.601 110.407 108.800 0.010 0.000 2.480 125 G HA2 -0.312 2.156 3.960 -2.486 0.000 0.216 125 G HA3 -0.312 2.156 3.960 -2.486 0.000 0.216 125 G C 1.752 176.658 174.900 0.011 0.000 1.200 125 G CA 2.116 47.223 45.100 0.011 0.000 0.782 125 G HN 0.459 nan 8.290 nan 0.000 0.554 126 T N -0.943 113.622 114.554 0.019 0.000 2.777 126 T HA -0.084 2.775 4.350 -2.486 0.000 0.266 126 T C 2.063 176.775 174.700 0.020 0.000 1.040 126 T CA 1.447 63.560 62.100 0.023 0.000 1.141 126 T CB -0.290 68.612 68.868 0.057 0.000 0.868 126 T HN 0.212 nan 8.240 nan 0.000 0.444 127 N N 1.255 119.967 118.700 0.019 0.000 2.416 127 N HA 0.274 3.522 4.740 -2.486 0.000 0.177 127 N C 1.624 177.123 175.510 -0.018 0.000 1.036 127 N CA 1.079 54.126 53.050 -0.004 0.000 0.901 127 N CB 0.219 38.684 38.487 -0.036 0.000 0.976 127 N HN 0.670 nan 8.380 nan 0.000 0.444 128 A N -0.154 122.663 122.820 -0.005 0.000 1.773 128 A HA 0.210 3.038 4.320 -2.486 0.000 0.210 128 A C 1.633 179.241 177.584 0.040 0.000 1.775 128 A CA -0.109 51.930 52.037 0.003 0.000 1.157 128 A CB 0.132 19.119 19.000 -0.020 0.000 1.119 128 A HN -0.044 nan 8.150 nan 0.000 0.501 129 I N 1.177 121.768 120.570 0.034 0.000 2.286 129 I HA -0.066 2.612 4.170 -2.486 0.000 0.245 129 I C 2.883 179.075 176.117 0.126 0.000 1.104 129 I CA 1.588 62.933 61.300 0.075 0.000 1.397 129 I CB -1.677 36.345 38.000 0.035 0.000 1.072 129 I HN 0.341 nan 8.210 nan 0.000 0.417 130 A N 1.908 124.761 122.820 0.055 0.000 1.865 130 A HA -0.128 2.701 4.320 -2.486 0.000 0.217 130 A C 0.240 177.834 177.584 0.016 0.000 1.191 130 A CA 1.795 53.844 52.037 0.020 0.000 0.623 130 A CB -2.121 16.861 19.000 -0.030 0.000 0.826 130 A HN 0.262 nan 8.150 nan 0.000 0.444 131 P HA -0.217 nan 4.420 nan 0.000 0.216 131 P C 1.498 178.822 177.300 0.039 0.000 1.154 131 P CA 1.470 64.573 63.100 0.005 0.000 0.865 131 P CB -0.210 31.494 31.700 0.006 0.000 0.789 132 F N 0.022 119.950 119.950 -0.038 0.000 2.102 132 F HA -0.166 2.869 4.527 -2.487 0.000 0.298 132 F C 1.971 177.760 175.800 -0.018 0.000 1.105 132 F CA 1.502 59.486 58.000 -0.026 0.000 1.239 132 F CB -0.952 38.035 39.000 -0.021 0.000 0.991 132 F HN -0.249 nan 8.300 nan 0.000 0.474 133 L N -0.157 121.015 121.223 -0.085 0.000 2.056 133 L HA -0.205 2.644 4.340 -2.486 0.000 0.207 133 L C 2.503 179.274 176.870 -0.166 0.000 1.078 133 L CA 1.083 55.815 54.840 -0.180 0.000 0.749 133 L CB -0.786 41.279 42.059 0.010 0.000 0.901 133 L HN 0.228 nan 8.230 nan 0.000 0.433 134 L N -0.810 120.355 121.223 -0.097 0.000 2.046 134 L HA -0.201 2.647 4.340 -2.486 0.000 0.208 134 L C 2.631 179.473 176.870 -0.048 0.000 1.077 134 L CA 1.447 56.252 54.840 -0.060 0.000 0.747 134 L CB -0.825 41.196 42.059 -0.064 0.000 0.896 134 L HN 0.259 nan 8.230 nan 0.000 0.432 135 T N -0.379 114.106 114.554 -0.115 0.000 2.708 135 T HA -0.284 2.575 4.350 -2.486 0.000 0.266 135 T C 1.823 176.463 174.700 -0.099 0.000 1.037 135 T CA 1.819 63.856 62.100 -0.105 0.000 1.146 135 T CB -0.209 68.580 68.868 -0.133 0.000 0.865 135 T HN 0.310 nan 8.240 nan 0.000 0.435 136 M N 0.966 120.400 119.600 -0.277 0.000 2.086 136 M HA -0.134 2.854 4.480 -2.486 0.000 0.261 136 M C 2.356 178.575 176.300 -0.134 0.000 1.067 136 M CA 1.625 56.760 55.300 -0.275 0.000 1.116 136 M CB -0.219 32.109 32.600 -0.454 0.000 1.348 136 M HN 0.091 nan 8.290 nan 0.000 0.407 137 S N 0.316 115.961 115.700 -0.092 0.000 2.356 137 S HA -0.161 2.817 4.470 -2.486 0.000 0.223 137 S C 1.528 176.148 174.600 0.032 0.000 1.032 137 S CA 1.613 59.792 58.200 -0.035 0.000 1.005 137 S CB -0.666 62.528 63.200 -0.011 0.000 0.867 137 S HN 0.635 nan 8.310 nan 0.000 0.449 138 F N 2.406 122.328 119.950 -0.047 0.000 2.091 138 F HA -0.211 2.825 4.527 -2.484 0.000 0.299 138 F C 2.299 178.086 175.800 -0.022 0.000 1.103 138 F CA 1.414 59.420 58.000 0.011 0.000 1.228 138 F CB -0.586 38.409 39.000 -0.008 0.000 0.984 138 F HN 0.189 nan 8.300 nan 0.000 0.477 139 A N -0.205 122.659 122.820 0.073 0.000 1.929 139 A HA -0.159 2.670 4.320 -2.486 0.000 0.216 139 A C 2.094 179.545 177.584 -0.222 0.000 1.176 139 A CA 1.435 53.417 52.037 -0.091 0.000 0.628 139 A CB -0.699 18.241 19.000 -0.101 0.000 0.816 139 A HN 0.601 nan 8.150 nan 0.000 0.444 140 Q N -0.832 118.859 119.800 -0.181 0.000 2.224 140 Q HA -0.056 2.793 4.340 -2.486 0.000 0.203 140 Q C 1.732 177.607 176.000 -0.209 0.000 0.970 140 Q CA 0.606 56.295 55.803 -0.189 0.000 0.865 140 Q CB -0.133 28.517 28.738 -0.148 0.000 0.922 140 Q HN 0.403 nan 8.270 nan 0.000 0.445 141 R N 0.487 120.843 120.500 -0.239 0.000 2.307 141 R HA 0.058 2.906 4.340 -2.486 0.000 0.199 141 R C 0.756 176.882 176.300 -0.290 0.000 1.000 141 R CA 0.406 56.294 56.100 -0.355 0.000 1.023 141 R CB 0.159 30.169 30.300 -0.483 0.000 0.908 141 R HN 0.315 nan 8.270 nan 0.000 0.473 154 L N 1.736 123.032 121.223 0.122 0.000 2.331 154 L HA 0.630 3.478 4.340 -2.486 0.000 0.278 154 L C 0.619 177.586 176.870 0.163 0.000 1.106 154 L CA -0.256 54.707 54.840 0.205 0.000 0.824 154 L CB 1.126 43.333 42.059 0.247 0.000 1.142 154 L HN 0.632 nan 8.230 nan 0.000 0.443 155 S N 3.543 119.318 115.700 0.125 0.000 2.570 155 S HA 0.736 3.714 4.470 -2.486 0.000 0.270 155 S C -1.032 173.449 174.600 -0.199 0.000 1.149 155 S CA -0.900 57.288 58.200 -0.020 0.000 0.837 155 S CB 1.720 64.899 63.200 -0.034 0.000 1.124 155 S HN 0.415 nan 8.310 nan 0.000 0.465 156 I N 1.527 121.959 120.570 -0.231 0.000 2.509 156 I HA 0.630 3.309 4.170 -2.486 0.000 0.293 156 I C -1.147 174.863 176.117 -0.179 0.000 1.020 156 I CA -1.170 59.950 61.300 -0.301 0.000 1.088 156 I CB 2.215 40.009 38.000 -0.344 0.000 1.267 156 I HN 0.507 nan 8.210 nan 0.000 0.430 157 V N 5.032 124.847 119.914 -0.165 0.000 2.483 157 V HA 0.395 3.023 4.120 -2.486 0.000 0.297 157 V C -0.526 175.509 176.094 -0.099 0.000 1.027 157 V CA -0.809 61.424 62.300 -0.111 0.000 0.855 157 V CB 1.744 33.509 31.823 -0.096 0.000 0.995 157 V HN 0.635 nan 8.190 nan 0.000 0.424 158 N N 4.289 122.942 118.700 -0.078 0.000 2.430 158 N HA 0.441 3.689 4.740 -2.486 0.000 0.292 158 N C -0.873 174.605 175.510 -0.053 0.000 1.051 158 N CA -0.597 52.414 53.050 -0.065 0.000 0.917 158 N CB 2.222 40.674 38.487 -0.058 0.000 1.164 158 N HN 0.406 nan 8.380 nan 0.000 0.484 159 L N 2.489 123.683 121.223 -0.048 0.000 2.295 159 L HA 0.255 3.104 4.340 -2.486 0.000 0.288 159 L C 0.614 177.456 176.870 -0.047 0.000 1.079 159 L CA -0.076 54.738 54.840 -0.042 0.000 0.830 159 L CB -0.314 41.725 42.059 -0.033 0.000 1.200 159 L HN 0.559 nan 8.230 nan 0.000 0.438 160 C N 2.425 121.691 119.300 -0.055 0.000 2.269 160 C HA 0.539 3.508 4.460 -2.486 0.000 0.358 160 C C 0.419 175.368 174.990 -0.068 0.000 2.879 160 C CA -0.502 58.471 59.018 -0.075 0.000 1.858 160 C CB 1.624 29.315 27.740 -0.081 0.000 2.419 160 C HN 0.753 nan 8.230 nan 0.000 0.366 161 D N -1.246 119.106 120.400 -0.081 0.000 2.891 161 D HA 0.412 3.560 4.640 -2.486 0.000 0.224 161 D C 0.192 176.457 176.300 -0.059 0.000 1.321 161 D CA -0.155 53.812 54.000 -0.055 0.000 0.929 161 D CB 1.719 42.507 40.800 -0.020 0.000 1.551 161 D HN 0.530 nan 8.370 nan 0.000 0.574 162 A N 3.928 126.722 122.820 -0.044 0.000 2.070 162 A HA -0.093 2.735 4.320 -2.486 0.000 0.220 162 A C 1.540 179.115 177.584 -0.015 0.000 1.159 162 A CA 0.961 52.980 52.037 -0.031 0.000 0.656 162 A CB -0.183 18.803 19.000 -0.022 0.000 0.800 162 A HN 0.577 nan 8.150 nan 0.000 0.453 163 M N -0.293 119.306 119.600 -0.003 0.000 2.551 163 M HA 0.140 3.128 4.480 -2.486 0.000 0.252 163 M C 1.497 177.823 176.300 0.042 0.000 1.219 163 M CA 0.081 55.401 55.300 0.032 0.000 0.978 163 M CB -0.439 32.191 32.600 0.050 0.000 1.533 163 M HN 0.229 nan 8.290 nan 0.000 0.474 164 V N 1.345 121.250 119.914 -0.014 0.000 2.594 164 V HA -0.211 2.417 4.120 -2.486 0.000 0.253 164 V C 1.167 177.315 176.094 0.090 0.000 1.069 164 V CA 1.999 64.268 62.300 -0.052 0.000 1.082 164 V CB -0.085 31.553 31.823 -0.308 0.000 0.680 164 V HN 0.391 nan 8.190 nan 0.000 0.469 165 D N -0.689 119.760 120.400 0.081 0.000 2.369 165 D HA 0.135 3.284 4.640 -2.486 0.000 0.211 165 D C 0.567 176.934 176.300 0.111 0.000 1.077 165 D CA 0.230 54.311 54.000 0.135 0.000 0.842 165 D CB 0.446 41.305 40.800 0.099 0.000 0.947 165 D HN 0.541 nan 8.370 nan 0.000 0.509 166 Q N 1.110 120.974 119.800 0.106 0.000 3.230 166 Q HA 0.210 3.058 4.340 -2.486 0.000 0.303 166 Q C -2.488 173.588 176.000 0.128 0.000 0.884 166 Q CA -1.230 54.638 55.803 0.108 0.000 0.859 166 Q CB 2.265 31.061 28.738 0.097 0.000 1.432 166 Q HN 0.055 nan 8.270 nan 0.000 0.403 167 P HA 0.121 nan 4.420 nan 0.000 0.274 167 P C -0.215 177.187 177.300 0.170 0.000 1.237 167 P CA -0.401 62.798 63.100 0.165 0.000 0.793 167 P CB 1.012 32.825 31.700 0.189 0.000 0.977 168 C N 2.267 121.656 119.300 0.148 0.000 2.662 168 C HA 0.161 3.130 4.460 -2.486 0.000 0.420 168 C C 1.257 176.423 174.990 0.293 0.000 1.314 168 C CA -0.203 58.911 59.018 0.161 0.000 1.963 168 C CB -1.099 26.562 27.740 -0.133 0.000 2.686 168 C HN 0.614 nan 8.230 nan 0.000 0.609 169 M N 3.964 123.729 119.600 0.274 0.000 2.260 169 M HA 0.357 3.345 4.480 -2.486 0.000 0.348 169 M C 0.931 177.409 176.300 0.297 0.000 1.342 169 M CA 1.507 56.948 55.300 0.236 0.000 1.040 169 M CB -0.188 32.515 32.600 0.172 0.000 1.810 169 M HN 1.132 nan 8.290 nan 0.000 0.453 170 A N 3.950 126.879 122.820 0.181 0.000 3.028 170 A HA -0.208 2.620 4.320 -2.486 0.000 0.248 170 A C 0.125 177.664 177.584 -0.075 0.000 1.316 170 A CA 1.125 53.188 52.037 0.044 0.000 1.003 170 A CB -2.683 16.300 19.000 -0.028 0.000 1.148 170 A HN 0.785 nan 8.150 nan 0.000 0.828 171 F N 0.501 120.473 119.950 0.036 0.000 2.963 171 F HA 0.339 3.376 4.527 -2.484 0.000 0.321 171 F C 1.668 177.525 175.800 0.095 0.000 1.234 171 F CA 0.671 58.697 58.000 0.042 0.000 1.296 171 F CB 0.444 39.483 39.000 0.066 0.000 0.981 171 F HN 0.168 nan 8.300 nan 0.000 0.507 172 S N 0.235 116.018 115.700 0.138 0.000 2.359 172 S HA -0.163 2.815 4.470 -2.486 0.000 0.224 172 S C 2.242 176.893 174.600 0.085 0.000 1.035 172 S CA 1.350 59.610 58.200 0.101 0.000 1.018 172 S CB -0.178 63.048 63.200 0.043 0.000 0.876 172 S HN 0.463 nan 8.310 nan 0.000 0.448 173 L N -0.284 120.971 121.223 0.053 0.000 2.056 173 L HA -0.117 2.732 4.340 -2.486 0.000 0.207 173 L C 2.330 179.236 176.870 0.059 0.000 1.078 173 L CA 1.496 56.353 54.840 0.028 0.000 0.749 173 L CB -0.535 41.518 42.059 -0.011 0.000 0.901 173 L HN 0.389 nan 8.230 nan 0.000 0.433 174 Y N 0.894 121.202 120.300 0.012 0.000 2.128 174 Y HA -0.329 2.729 4.550 -2.487 0.000 0.284 174 Y C 2.503 178.475 175.900 0.120 0.000 1.154 174 Y CA 2.100 60.248 58.100 0.081 0.000 1.149 174 Y CB -0.470 38.116 38.460 0.210 0.000 0.976 174 Y HN 0.217 nan 8.280 nan 0.000 0.505 175 N N -0.169 118.572 118.700 0.069 0.000 2.120 175 N HA -0.218 3.031 4.740 -2.486 0.000 0.188 175 N C 1.863 177.400 175.510 0.045 0.000 1.024 175 N CA 1.736 54.808 53.050 0.037 0.000 0.852 175 N CB -0.190 38.413 38.487 0.193 0.000 1.003 175 N HN 0.465 nan 8.380 nan 0.000 0.424 176 M N 0.211 119.824 119.600 0.022 0.000 2.080 176 M HA -0.105 2.883 4.480 -2.486 0.000 0.260 176 M C 2.371 178.662 176.300 -0.014 0.000 1.068 176 M CA 1.815 57.117 55.300 0.003 0.000 1.109 176 M CB -0.609 31.982 32.600 -0.014 0.000 1.342 176 M HN 0.226 nan 8.290 nan 0.000 0.405 177 G N 0.425 109.182 108.800 -0.072 0.000 2.446 177 G HA2 -0.202 2.266 3.960 -2.486 0.000 0.217 177 G HA3 -0.202 2.266 3.960 -2.486 0.000 0.217 177 G C 1.666 176.488 174.900 -0.130 0.000 1.168 177 G CA 0.797 45.840 45.100 -0.095 0.000 0.771 177 G HN 0.232 nan 8.290 nan 0.000 0.551 178 K N 0.166 120.420 120.400 -0.244 0.000 2.097 178 K HA -0.023 2.805 4.320 -2.486 0.000 0.205 178 K C 2.085 178.594 176.600 -0.151 0.000 1.050 178 K CA 0.725 56.862 56.287 -0.250 0.000 0.938 178 K CB -0.631 31.620 32.500 -0.414 0.000 0.718 178 K HN 0.429 nan 8.250 nan 0.000 0.442 179 H N 0.346 119.344 119.070 -0.120 0.000 2.353 179 H HA -0.027 3.040 4.556 -2.483 0.000 0.300 179 H C 1.880 177.171 175.328 -0.061 0.000 1.090 179 H CA 1.493 57.498 56.048 -0.072 0.000 1.327 179 H CB 0.190 29.919 29.762 -0.055 0.000 1.383 179 H HN 0.186 nan 8.280 nan 0.000 0.508 180 A N 0.976 123.831 122.820 0.058 0.000 1.933 180 A HA -0.148 2.680 4.320 -2.486 0.000 0.218 180 A C 2.457 180.036 177.584 -0.008 0.000 1.175 180 A CA 1.182 53.224 52.037 0.009 0.000 0.628 180 A CB -0.680 18.310 19.000 -0.017 0.000 0.814 180 A HN 0.288 nan 8.150 nan 0.000 0.444 181 L N -0.164 121.041 121.223 -0.030 0.000 2.093 181 L HA -0.084 2.764 4.340 -2.486 0.000 0.208 181 L C 2.381 179.229 176.870 -0.037 0.000 1.085 181 L CA 1.591 56.410 54.840 -0.035 0.000 0.755 181 L CB -0.416 41.607 42.059 -0.059 0.000 0.904 181 L HN 0.168 nan 8.230 nan 0.000 0.435 182 V N -0.204 119.678 119.914 -0.053 0.000 2.295 182 V HA -0.219 2.409 4.120 -2.486 0.000 0.246 182 V C 2.615 178.700 176.094 -0.016 0.000 1.049 182 V CA 1.794 64.065 62.300 -0.050 0.000 1.024 182 V CB -1.667 30.107 31.823 -0.082 0.000 0.648 182 V HN 0.598 nan 8.190 nan 0.000 0.447 183 G N 0.001 108.802 108.800 0.001 0.000 2.446 183 G HA2 -0.287 2.182 3.960 -2.486 0.000 0.217 183 G HA3 -0.287 2.182 3.960 -2.486 0.000 0.217 183 G C 1.596 176.506 174.900 0.016 0.000 1.168 183 G CA 1.287 46.394 45.100 0.012 0.000 0.771 183 G HN 0.444 nan 8.290 nan 0.000 0.551 184 L N 1.032 122.268 121.223 0.021 0.000 2.017 184 L HA -0.032 2.816 4.340 -2.486 0.000 0.208 184 L C 2.913 179.802 176.870 0.031 0.000 1.073 184 L CA 2.732 57.602 54.840 0.050 0.000 0.745 184 L CB -1.084 41.016 42.059 0.068 0.000 0.894 184 L HN 0.208 nan 8.230 nan 0.000 0.432 185 T N -0.568 113.989 114.554 0.005 0.000 2.684 185 T HA -0.248 2.610 4.350 -2.486 0.000 0.267 185 T C 1.819 176.517 174.700 -0.003 0.000 1.036 185 T CA 2.014 64.108 62.100 -0.010 0.000 1.148 185 T CB -0.248 68.605 68.868 -0.024 0.000 0.863 185 T HN 0.513 nan 8.240 nan 0.000 0.436 186 Q N 0.467 120.268 119.800 0.002 0.000 2.049 186 Q HA -0.013 2.835 4.340 -2.486 0.000 0.198 186 Q C 2.821 178.830 176.000 0.015 0.000 0.971 186 Q CA 1.294 57.100 55.803 0.004 0.000 0.833 186 Q CB -0.192 28.549 28.738 0.004 0.000 0.896 186 Q HN 0.360 nan 8.270 nan 0.000 0.434 187 S N 0.672 116.388 115.700 0.026 0.000 2.368 187 S HA -0.147 2.832 4.470 -2.486 0.000 0.225 187 S C 2.019 176.649 174.600 0.050 0.000 1.030 187 S CA 1.105 59.329 58.200 0.040 0.000 0.999 187 S CB -0.223 63.008 63.200 0.052 0.000 0.844 187 S HN 0.488 nan 8.310 nan 0.000 0.459 188 A N 1.269 124.119 122.820 0.049 0.000 1.929 188 A HA 0.251 3.080 4.320 -2.486 0.000 0.216 188 A C 2.314 179.919 177.584 0.036 0.000 1.176 188 A CA 1.460 53.525 52.037 0.046 0.000 0.628 188 A CB -0.956 18.062 19.000 0.030 0.000 0.816 188 A HN 0.492 nan 8.150 nan 0.000 0.444 189 A N -0.216 122.614 122.820 0.017 0.000 1.908 189 A HA -0.104 2.724 4.320 -2.486 0.000 0.218 189 A C 2.156 179.748 177.584 0.014 0.000 1.181 189 A CA 1.816 53.856 52.037 0.006 0.000 0.627 189 A CB -0.627 18.366 19.000 -0.012 0.000 0.818 189 A HN 0.690 nan 8.150 nan 0.000 0.445 190 L N -0.405 120.829 121.223 0.018 0.000 2.027 190 L HA -0.093 2.755 4.340 -2.486 0.000 0.206 190 L C 2.320 179.215 176.870 0.042 0.000 1.074 190 L CA 2.625 57.477 54.840 0.019 0.000 0.745 190 L CB -0.424 41.646 42.059 0.019 0.000 0.898 190 L HN 0.577 nan 8.230 nan 0.000 0.433 191 E N -0.804 119.435 120.200 0.065 0.000 2.112 191 E HA -0.129 2.729 4.350 -2.486 0.000 0.190 191 E C 1.982 178.690 176.600 0.180 0.000 0.979 191 E CA 0.871 57.333 56.400 0.104 0.000 0.814 191 E CB -0.032 29.729 29.700 0.100 0.000 0.762 191 E HN 0.573 nan 8.360 nan 0.000 0.460 192 L N -0.039 121.283 121.223 0.165 0.000 2.567 192 L HA 0.220 3.069 4.340 -2.486 0.000 0.225 192 L C 2.298 179.303 176.870 0.224 0.000 1.119 192 L CA 0.248 55.244 54.840 0.260 0.000 0.871 192 L CB -0.004 42.145 42.059 0.150 0.000 1.036 192 L HN 0.136 nan 8.230 nan 0.000 0.459 193 A N 1.424 124.308 122.820 0.105 0.000 1.940 193 A HA -0.113 2.715 4.320 -2.486 0.000 0.219 193 A C -0.042 177.547 177.584 0.009 0.000 1.176 193 A CA 1.489 53.550 52.037 0.039 0.000 0.631 193 A CB -1.553 17.440 19.000 -0.012 0.000 0.814 193 A HN 0.292 nan 8.150 nan 0.000 0.446 194 P HA -0.106 nan 4.420 nan 0.000 0.222 194 P C 0.299 177.430 177.300 -0.281 0.000 1.147 194 P CA 0.892 63.872 63.100 -0.201 0.000 0.790 194 P CB -0.169 31.333 31.700 -0.331 0.000 0.780 195 Y N -1.537 118.771 120.300 0.013 0.000 2.461 195 Y HA 0.350 3.407 4.550 -2.488 0.000 0.277 195 Y C 1.843 177.758 175.900 0.024 0.000 1.182 195 Y CA 0.358 58.468 58.100 0.017 0.000 1.276 195 Y CB -0.598 37.875 38.460 0.021 0.000 1.087 195 Y HN -0.029 nan 8.280 nan 0.000 0.519 196 G N 1.025 109.898 108.800 0.122 0.000 2.153 196 G HA2 -0.310 2.159 3.960 -2.486 0.000 0.252 196 G HA3 -0.310 2.159 3.960 -2.486 0.000 0.252 196 G C -0.003 174.964 174.900 0.111 0.000 0.994 196 G CA 0.094 45.248 45.100 0.090 0.000 0.698 196 G HN 0.369 nan 8.290 nan 0.000 0.521 197 I N 0.948 121.607 120.570 0.149 0.000 2.304 197 I HA 0.373 3.052 4.170 -2.486 0.000 0.291 197 I C 0.958 177.125 176.117 0.083 0.000 1.018 197 I CA -0.688 60.704 61.300 0.152 0.000 1.260 197 I CB 0.889 39.021 38.000 0.220 0.000 1.390 197 I HN 0.013 nan 8.210 nan 0.000 0.475 198 R N 4.918 125.444 120.500 0.044 0.000 2.404 198 R HA 0.683 3.532 4.340 -2.486 0.000 0.291 198 R C -1.054 175.228 176.300 -0.029 0.000 1.025 198 R CA -0.655 55.442 56.100 -0.005 0.000 0.991 198 R CB 1.804 32.088 30.300 -0.027 0.000 1.053 198 R HN 0.363 nan 8.270 nan 0.000 0.479 199 V N 3.212 123.103 119.914 -0.038 0.000 2.525 199 V HA 0.421 3.050 4.120 -2.486 0.000 0.299 199 V C -0.500 175.565 176.094 -0.049 0.000 1.034 199 V CA -0.932 61.335 62.300 -0.055 0.000 0.863 199 V CB 1.670 33.468 31.823 -0.041 0.000 0.999 199 V HN 0.817 nan 8.190 nan 0.000 0.423 200 N N 1.899 120.566 118.700 -0.056 0.000 2.774 200 N HA 0.747 3.995 4.740 -2.486 0.000 0.264 200 N C -0.471 175.014 175.510 -0.042 0.000 1.415 200 N CA -0.395 52.630 53.050 -0.040 0.000 0.815 200 N CB 2.881 41.347 38.487 -0.034 0.000 1.514 200 N HN 0.845 nan 8.380 nan 0.000 0.523 201 G N -0.483 108.300 108.800 -0.027 0.000 2.574 201 G HA2 0.612 3.081 3.960 -2.486 0.000 0.299 201 G HA3 0.612 3.081 3.960 -2.486 0.000 0.299 201 G C -1.398 173.493 174.900 -0.016 0.000 1.298 201 G CA -0.322 44.759 45.100 -0.031 0.000 0.952 201 G HN 0.245 nan 8.290 nan 0.000 0.477 202 V N 0.393 120.293 119.914 -0.022 0.000 2.487 202 V HA 0.708 3.336 4.120 -2.486 0.000 0.298 202 V C 0.092 176.168 176.094 -0.029 0.000 1.028 202 V CA -0.705 61.587 62.300 -0.015 0.000 0.860 202 V CB 1.606 33.423 31.823 -0.010 0.000 0.991 202 V HN 1.160 nan 8.190 nan 0.000 0.427 203 A N 7.256 130.059 122.820 -0.029 0.000 2.399 203 A HA 0.821 3.649 4.320 -2.486 0.000 0.327 203 A C -2.753 174.807 177.584 -0.040 0.000 1.367 203 A CA -1.647 50.366 52.037 -0.040 0.000 0.842 203 A CB 0.555 19.529 19.000 -0.043 0.000 1.142 203 A HN 0.592 nan 8.150 nan 0.000 0.495 204 P HA 0.259 nan 4.420 nan 0.000 0.272 204 P C 0.975 178.237 177.300 -0.064 0.000 1.223 204 P CA 0.272 63.337 63.100 -0.058 0.000 0.784 204 P CB 1.262 32.915 31.700 -0.078 0.000 0.923 205 G N 0.757 109.522 108.800 -0.058 0.000 2.600 205 G HA2 0.165 2.634 3.960 -2.486 0.000 0.225 205 G HA3 0.165 2.634 3.960 -2.486 0.000 0.225 205 G C -0.525 174.311 174.900 -0.107 0.000 1.623 205 G CA 0.073 45.140 45.100 -0.055 0.000 0.903 205 G HN 0.432 nan 8.290 nan 0.000 0.574 206 V N 1.194 121.059 119.914 -0.082 0.000 2.334 206 V HA 0.575 3.203 4.120 -2.486 0.000 0.281 206 V C 0.219 176.256 176.094 -0.095 0.000 1.016 206 V CA -0.288 61.935 62.300 -0.129 0.000 0.832 206 V CB 0.890 32.679 31.823 -0.056 0.000 0.999 206 V HN 0.513 nan 8.190 nan 0.000 0.439 207 S N 4.595 120.218 115.700 -0.129 0.000 3.362 207 S HA 0.594 3.573 4.470 -2.486 0.000 0.235 207 S C 0.015 174.553 174.600 -0.103 0.000 1.026 207 S CA -0.691 57.452 58.200 -0.095 0.000 1.257 207 S CB 0.521 63.666 63.200 -0.092 0.000 1.187 207 S HN 0.532 nan 8.310 nan 0.000 0.660 208 L N 2.744 123.912 121.223 -0.091 0.000 2.660 208 L HA 0.098 2.946 4.340 -2.486 0.000 0.272 208 L C -0.336 176.469 176.870 -0.109 0.000 1.194 208 L CA 0.009 54.802 54.840 -0.078 0.000 0.945 208 L CB -0.518 41.504 42.059 -0.062 0.000 1.212 208 L HN 0.476 nan 8.230 nan 0.000 0.490 209 L N 5.565 126.735 121.223 -0.087 0.000 2.453 209 L HA 0.275 3.123 4.340 -2.486 0.000 0.261 209 L C -1.716 175.115 176.870 -0.064 0.000 1.179 209 L CA -1.776 53.003 54.840 -0.101 0.000 0.813 209 L CB 0.044 42.068 42.059 -0.058 0.000 1.110 209 L HN 0.413 nan 8.230 nan 0.000 0.466 210 P HA -0.092 nan 4.420 nan 0.000 0.266 210 P C 0.663 177.970 177.300 0.013 0.000 1.193 210 P CA -0.044 63.057 63.100 0.001 0.000 0.770 210 P CB 0.630 32.361 31.700 0.051 0.000 0.836 211 V N 2.616 122.541 119.914 0.019 0.000 2.332 211 V HA -0.279 2.349 4.120 -2.486 0.000 0.248 211 V C 1.849 177.957 176.094 0.023 0.000 1.055 211 V CA 2.756 65.066 62.300 0.017 0.000 1.038 211 V CB -1.211 30.623 31.823 0.017 0.000 0.651 211 V HN 0.666 nan 8.190 nan 0.000 0.450 212 A N -0.572 122.267 122.820 0.032 0.000 2.119 212 A HA 0.196 3.025 4.320 -2.486 0.000 0.216 212 A C 1.496 179.104 177.584 0.039 0.000 1.152 212 A CA 0.676 52.733 52.037 0.033 0.000 0.708 212 A CB -0.432 18.589 19.000 0.036 0.000 0.805 212 A HN 0.653 nan 8.150 nan 0.000 0.460 213 M N 1.232 120.859 119.600 0.045 0.000 2.260 213 M HA 0.279 3.267 4.480 -2.486 0.000 0.348 213 M C 0.711 177.043 176.300 0.053 0.000 1.342 213 M CA 0.159 55.494 55.300 0.058 0.000 1.040 213 M CB 0.313 32.952 32.600 0.064 0.000 1.810 213 M HN 0.300 nan 8.290 nan 0.000 0.453 214 G N 3.551 112.385 108.800 0.057 0.000 2.491 214 G HA2 0.045 2.514 3.960 -2.486 0.000 0.242 214 G HA3 0.045 2.514 3.960 -2.486 0.000 0.242 214 G C 0.504 175.436 174.900 0.053 0.000 1.266 214 G CA -0.545 44.584 45.100 0.048 0.000 0.844 214 G HN 0.891 nan 8.290 nan 0.000 0.571 215 E N 0.727 120.952 120.200 0.042 0.000 2.160 215 E HA -0.165 2.693 4.350 -2.486 0.000 0.195 215 E C 2.477 179.106 176.600 0.048 0.000 0.991 215 E CA 1.337 57.762 56.400 0.042 0.000 0.810 215 E CB 0.022 29.740 29.700 0.030 0.000 0.742 215 E HN 0.860 nan 8.360 nan 0.000 0.466 216 E N 1.027 121.252 120.200 0.042 0.000 2.150 216 E HA -0.224 2.634 4.350 -2.486 0.000 0.193 216 E C 1.855 178.486 176.600 0.050 0.000 0.985 216 E CA 1.236 57.658 56.400 0.037 0.000 0.814 216 E CB -0.231 29.485 29.700 0.026 0.000 0.752 216 E HN 0.392 nan 8.360 nan 0.000 0.466 217 E N 1.148 121.394 120.200 0.076 0.000 2.112 217 E HA -0.092 2.766 4.350 -2.486 0.000 0.190 217 E C 2.058 178.777 176.600 0.199 0.000 0.979 217 E CA 0.628 57.102 56.400 0.122 0.000 0.814 217 E CB 0.136 29.922 29.700 0.144 0.000 0.762 217 E HN 0.167 nan 8.360 nan 0.000 0.460 218 K N 0.465 120.963 120.400 0.163 0.000 2.103 218 K HA -0.171 2.658 4.320 -2.486 0.000 0.207 218 K C 1.646 178.342 176.600 0.160 0.000 1.048 218 K CA 1.538 57.928 56.287 0.171 0.000 0.930 218 K CB -0.062 32.495 32.500 0.094 0.000 0.716 218 K HN 0.151 nan 8.250 nan 0.000 0.444 219 D N 0.651 121.109 120.400 0.096 0.000 2.219 219 D HA -0.088 3.061 4.640 -2.486 0.000 0.205 219 D C 1.602 177.922 176.300 0.033 0.000 0.970 219 D CA 1.075 55.110 54.000 0.059 0.000 0.851 219 D CB 0.078 40.897 40.800 0.032 0.000 0.943 219 D HN 0.140 nan 8.370 nan 0.000 0.488 220 K N -0.726 119.678 120.400 0.006 0.000 2.097 220 K HA -0.124 2.705 4.320 -2.486 0.000 0.205 220 K C 2.018 178.501 176.600 -0.195 0.000 1.050 220 K CA 0.904 57.117 56.287 -0.123 0.000 0.938 220 K CB -0.086 32.294 32.500 -0.201 0.000 0.718 220 K HN 0.226 nan 8.250 nan 0.000 0.442 221 W N 0.971 122.269 121.300 -0.004 0.000 2.407 221 W HA -0.012 3.157 4.660 -2.486 0.000 0.305 221 W C 2.287 178.797 176.519 -0.015 0.000 1.196 221 W CA 0.581 57.920 57.345 -0.010 0.000 1.311 221 W CB -0.105 29.347 29.460 -0.013 0.000 1.135 221 W HN -0.058 nan 8.180 nan 0.000 0.514 222 R N 0.273 120.894 120.500 0.202 0.000 2.083 222 R HA -0.146 2.703 4.340 -2.486 0.000 0.237 222 R C 2.116 178.451 176.300 0.058 0.000 1.137 222 R CA 1.585 57.750 56.100 0.108 0.000 0.951 222 R CB -0.558 29.787 30.300 0.074 0.000 0.851 222 R HN 0.131 nan 8.270 nan 0.000 0.434 223 R N 0.736 121.252 120.500 0.027 0.000 2.249 223 R HA -0.119 2.729 4.340 -2.486 0.000 0.230 223 R C 1.721 178.009 176.300 -0.019 0.000 1.121 223 R CA 1.163 57.260 56.100 -0.006 0.000 0.997 223 R CB -0.002 30.282 30.300 -0.027 0.000 0.867 223 R HN 0.243 nan 8.270 nan 0.000 0.465 224 K N -0.019 120.373 120.400 -0.014 0.000 2.366 224 K HA 0.048 2.876 4.320 -2.486 0.000 0.198 224 K C 0.238 176.842 176.600 0.006 0.000 1.044 224 K CA 0.335 56.608 56.287 -0.025 0.000 0.973 224 K CB 0.489 32.969 32.500 -0.033 0.000 0.767 224 K HN -0.073 nan 8.250 nan 0.000 0.475 225 V N 3.326 123.258 119.914 0.030 0.000 2.427 225 V HA 0.046 2.674 4.120 -2.486 0.000 0.268 225 V C -1.721 174.376 176.094 0.005 0.000 1.046 225 V CA -1.264 61.052 62.300 0.027 0.000 0.970 225 V CB 1.039 32.885 31.823 0.039 0.000 1.001 225 V HN 0.018 nan 8.190 nan 0.000 0.476 226 P HA -0.102 nan 4.420 nan 0.000 0.215 226 P C 0.601 177.896 177.300 -0.009 0.000 1.153 226 P CA 0.582 63.674 63.100 -0.013 0.000 0.853 226 P CB 0.198 31.887 31.700 -0.019 0.000 0.788 227 L N -0.066 121.154 121.223 -0.005 0.000 2.404 227 L HA 0.418 3.267 4.340 -2.486 0.000 0.277 227 L C 1.146 178.014 176.870 -0.003 0.000 1.184 227 L CA 0.444 55.281 54.840 -0.006 0.000 1.013 227 L CB -1.289 40.766 42.059 -0.008 0.000 1.318 227 L HN 0.303 nan 8.230 nan 0.000 0.435 228 G N 2.838 111.636 108.800 -0.003 0.000 2.176 228 G HA2 -0.346 2.122 3.960 -2.486 0.000 0.253 228 G HA3 -0.346 2.122 3.960 -2.486 0.000 0.253 228 G C 0.695 175.597 174.900 0.003 0.000 0.979 228 G CA 0.057 45.156 45.100 -0.001 0.000 0.641 228 G HN 0.586 nan 8.290 nan 0.000 0.530 229 R N -1.110 119.393 120.500 0.005 0.000 3.333 229 R HA -0.197 2.651 4.340 -2.486 0.000 0.256 229 R C 0.802 177.113 176.300 0.019 0.000 1.010 229 R CA 2.028 58.134 56.100 0.011 0.000 0.680 229 R CB -1.662 28.641 30.300 0.005 0.000 1.102 229 R HN 1.250 nan 8.270 nan 0.000 0.440 230 R N -1.080 119.432 120.500 0.021 0.000 2.734 230 R HA 0.434 3.283 4.340 -2.486 0.000 0.271 230 R C -0.668 175.645 176.300 0.022 0.000 1.021 230 R CA -1.254 54.860 56.100 0.022 0.000 0.893 230 R CB 1.211 31.518 30.300 0.012 0.000 1.244 230 R HN 0.066 nan 8.270 nan 0.000 0.464 231 E N 1.738 121.949 120.200 0.019 0.000 2.349 231 E HA 0.364 3.223 4.350 -2.486 0.000 0.262 231 E C -0.548 176.046 176.600 -0.010 0.000 1.088 231 E CA -0.502 55.900 56.400 0.004 0.000 0.899 231 E CB 1.111 30.806 29.700 -0.008 0.000 1.044 231 E HN 0.653 nan 8.360 nan 0.000 0.420 232 A N 2.044 124.851 122.820 -0.021 0.000 2.440 232 A HA 0.280 3.108 4.320 -2.486 0.000 0.251 232 A C 0.563 178.131 177.584 -0.026 0.000 1.089 232 A CA 0.018 52.041 52.037 -0.024 0.000 0.779 232 A CB -0.057 18.925 19.000 -0.030 0.000 1.022 232 A HN 0.736 nan 8.150 nan 0.000 0.492 233 S N 1.635 117.323 115.700 -0.020 0.000 2.589 233 S HA 0.409 3.388 4.470 -2.486 0.000 0.265 233 S C 1.279 175.865 174.600 -0.023 0.000 1.342 233 S CA -0.107 58.081 58.200 -0.020 0.000 1.005 233 S CB 0.997 64.189 63.200 -0.013 0.000 0.909 233 S HN 1.583 nan 8.310 nan 0.000 0.555 234 A N 0.789 123.595 122.820 -0.023 0.000 1.969 234 A HA -0.010 2.819 4.320 -2.486 0.000 0.218 234 A C 1.989 179.563 177.584 -0.016 0.000 1.169 234 A CA 1.511 53.535 52.037 -0.023 0.000 0.635 234 A CB -1.047 17.941 19.000 -0.021 0.000 0.810 234 A HN 0.885 nan 8.150 nan 0.000 0.445 235 E N 0.063 120.256 120.200 -0.011 0.000 2.077 235 E HA -0.191 2.668 4.350 -2.486 0.000 0.193 235 E C 2.174 178.771 176.600 -0.005 0.000 0.989 235 E CA 1.537 57.934 56.400 -0.005 0.000 0.800 235 E CB -0.292 29.406 29.700 -0.002 0.000 0.746 235 E HN 0.749 nan 8.360 nan 0.000 0.452 236 Q N -0.212 119.582 119.800 -0.010 0.000 2.084 236 Q HA -0.143 2.706 4.340 -2.486 0.000 0.202 236 Q C 1.951 177.945 176.000 -0.011 0.000 0.978 236 Q CA 0.953 56.749 55.803 -0.011 0.000 0.844 236 Q CB -0.055 28.674 28.738 -0.015 0.000 0.898 236 Q HN 0.278 nan 8.270 nan 0.000 0.426 237 I N 0.585 121.146 120.570 -0.016 0.000 2.226 237 I HA -0.218 2.460 4.170 -2.486 0.000 0.245 237 I C 2.332 178.444 176.117 -0.008 0.000 1.100 237 I CA 1.331 62.621 61.300 -0.016 0.000 1.374 237 I CB -1.624 36.360 38.000 -0.027 0.000 1.057 237 I HN 0.124 nan 8.210 nan 0.000 0.413 238 A N 0.602 123.417 122.820 -0.007 0.000 1.933 238 A HA -0.219 2.610 4.320 -2.486 0.000 0.218 238 A C 1.994 179.586 177.584 0.012 0.000 1.175 238 A CA 1.809 53.845 52.037 -0.003 0.000 0.628 238 A CB -0.619 18.379 19.000 -0.003 0.000 0.814 238 A HN 0.348 nan 8.150 nan 0.000 0.444 239 D N 0.199 120.609 120.400 0.016 0.000 2.133 239 D HA -0.147 3.001 4.640 -2.486 0.000 0.195 239 D C 2.206 178.545 176.300 0.065 0.000 0.997 239 D CA 1.701 55.721 54.000 0.033 0.000 0.840 239 D CB -0.384 40.425 40.800 0.015 0.000 0.947 239 D HN 0.449 nan 8.370 nan 0.000 0.452 240 A N 0.415 123.266 122.820 0.052 0.000 1.930 240 A HA -0.102 2.726 4.320 -2.486 0.000 0.217 240 A C 2.559 180.215 177.584 0.120 0.000 1.175 240 A CA 1.059 53.154 52.037 0.096 0.000 0.627 240 A CB -0.601 18.429 19.000 0.051 0.000 0.815 240 A HN 0.146 nan 8.150 nan 0.000 0.443 241 V N 0.726 120.670 119.914 0.050 0.000 2.261 241 V HA -0.268 2.361 4.120 -2.486 0.000 0.246 241 V C 2.448 178.546 176.094 0.006 0.000 1.047 241 V CA 1.808 64.113 62.300 0.009 0.000 1.015 241 V CB -0.713 31.092 31.823 -0.030 0.000 0.642 241 V HN 0.511 nan 8.190 nan 0.000 0.446 242 I N -0.298 120.288 120.570 0.027 0.000 2.151 242 I HA -0.283 2.396 4.170 -2.486 0.000 0.243 242 I C 2.402 178.570 176.117 0.085 0.000 1.080 242 I CA 2.066 63.390 61.300 0.041 0.000 1.339 242 I CB -1.171 36.866 38.000 0.060 0.000 1.039 242 I HN 0.391 nan 8.210 nan 0.000 0.409 243 F N 1.870 121.819 119.950 -0.001 0.000 2.065 243 F HA -0.248 4.288 4.527 0.016 0.000 0.298 243 F C 2.405 178.210 175.800 0.009 0.000 1.112 243 F CA 1.766 59.770 58.000 0.007 0.000 1.212 243 F CB -0.628 38.374 39.000 0.004 0.000 0.975 243 F HN -0.067 nan 8.300 nan 0.000 0.476 244 L N 0.083 121.202 121.223 -0.175 0.000 2.131 244 L HA -0.170 2.678 4.340 -2.486 0.000 0.210 244 L C 2.412 179.148 176.870 -0.222 0.000 1.092 244 L CA 1.271 55.945 54.840 -0.277 0.000 0.759 244 L CB -0.778 41.234 42.059 -0.077 0.000 0.903 244 L HN 0.311 nan 8.230 nan 0.000 0.435 245 V N -3.809 116.025 119.914 -0.134 0.000 3.306 245 V HA 0.046 2.674 4.120 -2.486 0.000 0.264 245 V C 1.457 177.531 176.094 -0.034 0.000 1.149 245 V CA 0.333 62.587 62.300 -0.077 0.000 1.143 245 V CB -0.718 31.056 31.823 -0.083 0.000 0.767 245 V HN 0.406 nan 8.190 nan 0.000 0.476 246 S N 0.851 116.500 115.700 -0.085 0.000 2.634 246 S HA 0.498 3.476 4.470 -2.486 0.000 0.261 246 S C 1.462 176.015 174.600 -0.079 0.000 1.271 246 S CA 0.197 58.371 58.200 -0.044 0.000 0.985 246 S CB 0.906 64.089 63.200 -0.027 0.000 0.968 246 S HN 0.618 nan 8.310 nan 0.000 0.568 247 G N 0.106 108.888 108.800 -0.030 0.000 2.509 247 G HA2 -0.041 2.427 3.960 -2.486 0.000 0.218 247 G HA3 -0.041 2.427 3.960 -2.486 0.000 0.218 247 G C 1.106 175.988 174.900 -0.030 0.000 1.124 247 G CA 0.431 45.517 45.100 -0.023 0.000 0.776 247 G HN 0.698 nan 8.290 nan 0.000 0.547 248 S N 0.153 115.826 115.700 -0.045 0.000 2.607 248 S HA 0.290 3.268 4.470 -2.486 0.000 0.224 248 S C 1.759 176.286 174.600 -0.121 0.000 0.969 248 S CA 0.540 58.740 58.200 0.001 0.000 0.927 248 S CB 0.271 63.569 63.200 0.164 0.000 0.772 248 S HN 0.525 nan 8.310 nan 0.000 0.533 249 A N 0.403 123.044 122.820 -0.297 0.000 2.606 249 A HA 0.317 3.145 4.320 -2.486 0.000 0.290 249 A C 1.257 178.762 177.584 -0.131 0.000 1.174 249 A CA -0.376 51.441 52.037 -0.367 0.000 0.958 249 A CB 0.058 18.608 19.000 -0.750 0.000 1.194 249 A HN 0.313 nan 8.150 nan 0.000 0.526 250 Q N -1.501 118.276 119.800 -0.039 0.000 2.488 250 Q HA -0.071 2.778 4.340 -2.486 0.000 0.211 250 Q C 0.647 176.707 176.000 0.099 0.000 0.967 250 Q CA 0.947 56.762 55.803 0.019 0.000 0.926 250 Q CB -0.066 28.690 28.738 0.031 0.000 0.992 250 Q HN 0.817 nan 8.270 nan 0.000 0.506 251 Y N -0.120 120.164 120.300 -0.027 0.000 2.467 251 Y HA 0.252 3.301 4.550 -2.503 0.000 0.250 251 Y C 0.121 176.018 175.900 -0.006 0.000 1.155 251 Y CA -0.340 57.755 58.100 -0.008 0.000 1.249 251 Y CB 0.764 39.227 38.460 0.005 0.000 1.146 251 Y HN -0.116 nan 8.280 nan 0.000 0.524 252 I N 1.038 121.620 120.570 0.019 0.000 2.312 252 I HA 0.257 2.935 4.170 -2.486 0.000 0.291 252 I C 0.067 176.146 176.117 -0.064 0.000 1.031 252 I CA -0.041 61.251 61.300 -0.014 0.000 1.293 252 I CB 1.131 39.135 38.000 0.005 0.000 1.403 252 I HN -0.066 nan 8.210 nan 0.000 0.484 253 T N 3.529 118.035 114.554 -0.080 0.000 2.932 253 T HA 0.530 3.388 4.350 -2.486 0.000 0.318 253 T C 0.390 175.059 174.700 -0.051 0.000 1.265 253 T CA 0.319 62.379 62.100 -0.068 0.000 1.036 253 T CB 1.514 70.332 68.868 -0.082 0.000 1.209 253 T HN 0.936 nan 8.240 nan 0.000 0.484 254 G N 2.149 110.928 108.800 -0.035 0.000 2.148 254 G HA2 -0.199 2.270 3.960 -2.486 0.000 0.254 254 G HA3 -0.199 2.270 3.960 -2.486 0.000 0.254 254 G C 0.225 175.117 174.900 -0.013 0.000 0.981 254 G CA 0.635 45.721 45.100 -0.023 0.000 0.670 254 G HN 1.082 nan 8.290 nan 0.000 0.528 255 S N -0.619 115.076 115.700 -0.008 0.000 2.541 255 S HA 0.783 3.761 4.470 -2.486 0.000 0.283 255 S C 0.085 174.689 174.600 0.007 0.000 1.196 255 S CA -0.726 57.480 58.200 0.009 0.000 1.062 255 S CB 0.788 64.007 63.200 0.032 0.000 1.009 255 S HN 0.486 nan 8.310 nan 0.000 0.502 256 I N 4.792 125.366 120.570 0.006 0.000 2.410 256 I HA 0.404 3.082 4.170 -2.486 0.000 0.286 256 I C -0.616 175.506 176.117 0.009 0.000 1.009 256 I CA -0.409 60.891 61.300 -0.001 0.000 1.111 256 I CB 1.583 39.570 38.000 -0.020 0.000 1.262 256 I HN 0.546 nan 8.210 nan 0.000 0.443 257 I N 6.705 127.286 120.570 0.019 0.000 2.312 257 I HA 0.227 2.906 4.170 -2.486 0.000 0.291 257 I C 0.290 176.408 176.117 0.002 0.000 1.031 257 I CA -0.618 60.696 61.300 0.023 0.000 1.293 257 I CB 0.595 38.627 38.000 0.053 0.000 1.403 257 I HN 0.444 nan 8.210 nan 0.000 0.484 258 K N 5.332 125.729 120.400 -0.006 0.000 2.322 258 K HA 0.334 3.162 4.320 -2.486 0.000 0.283 258 K C -0.618 175.972 176.600 -0.016 0.000 1.042 258 K CA -0.241 56.038 56.287 -0.014 0.000 0.958 258 K CB 1.417 33.910 32.500 -0.012 0.000 0.984 258 K HN 0.358 nan 8.250 nan 0.000 0.473 259 V N 4.329 124.231 119.914 -0.020 0.000 2.313 259 V HA 0.051 2.680 4.120 -2.486 0.000 0.262 259 V C -0.268 175.812 176.094 -0.023 0.000 1.011 259 V CA -0.456 61.831 62.300 -0.022 0.000 0.858 259 V CB 0.451 32.261 31.823 -0.022 0.000 1.104 259 V HN 0.895 nan 8.190 nan 0.000 0.456 260 D N 1.430 121.819 120.400 -0.018 0.000 2.538 260 D HA 0.149 3.298 4.640 -2.486 0.000 0.241 260 D C 1.340 177.637 176.300 -0.004 0.000 1.297 260 D CA 0.414 54.407 54.000 -0.012 0.000 0.804 260 D CB 0.642 41.437 40.800 -0.008 0.000 1.122 260 D HN 0.604 nan 8.370 nan 0.000 0.519 261 G N 0.568 109.364 108.800 -0.008 0.000 2.233 261 G HA2 -0.113 2.356 3.960 -2.486 0.000 0.270 261 G HA3 -0.113 2.356 3.960 -2.486 0.000 0.270 261 G C 1.288 176.186 174.900 -0.002 0.000 1.011 261 G CA 0.887 45.984 45.100 -0.005 0.000 0.762 261 G HN 1.475 nan 8.290 nan 0.000 0.511 262 G N -1.767 107.031 108.800 -0.002 0.000 2.176 262 G HA2 -0.165 2.304 3.960 -2.486 0.000 0.253 262 G HA3 -0.165 2.304 3.960 -2.486 0.000 0.253 262 G C 1.173 176.075 174.900 0.003 0.000 0.979 262 G CA 1.033 46.132 45.100 -0.002 0.000 0.641 262 G HN 1.556 nan 8.290 nan 0.000 0.530 263 L N 2.216 123.448 121.223 0.015 0.000 2.081 263 L HA -0.016 2.833 4.340 -2.486 0.000 0.212 263 L C 2.896 179.786 176.870 0.033 0.000 1.080 263 L CA 3.362 58.221 54.840 0.032 0.000 0.754 263 L CB -0.527 41.569 42.059 0.062 0.000 0.893 263 L HN 0.808 nan 8.230 nan 0.000 0.433 264 S N -1.638 114.079 115.700 0.028 0.000 2.481 264 S HA -0.082 2.897 4.470 -2.486 0.000 0.231 264 S C 1.786 176.402 174.600 0.027 0.000 0.996 264 S CA 0.937 59.156 58.200 0.032 0.000 0.942 264 S CB -0.732 62.482 63.200 0.023 0.000 0.768 264 S HN 0.533 nan 8.310 nan 0.000 0.520 265 L N 1.317 122.549 121.223 0.015 0.000 2.554 265 L HA 0.234 3.082 4.340 -2.486 0.000 0.226 265 L C 0.058 176.926 176.870 -0.003 0.000 1.137 265 L CA -0.094 54.753 54.840 0.012 0.000 0.863 265 L CB -0.205 41.856 42.059 0.004 0.000 0.985 265 L HN 0.174 nan 8.230 nan 0.000 0.451 266 V N 0.910 120.810 119.914 -0.024 0.000 2.408 266 V HA 0.050 2.679 4.120 -2.486 0.000 0.267 266 V C 0.209 176.265 176.094 -0.063 0.000 1.047 266 V CA -0.778 61.463 62.300 -0.099 0.000 0.937 266 V CB 0.096 31.861 31.823 -0.097 0.000 0.999 266 V HN 0.359 nan 8.190 nan 0.000 0.472 267 H N 3.556 122.632 119.070 0.010 0.000 2.603 267 H HA 0.706 3.770 4.556 -2.486 0.000 0.370 267 H C 0.442 175.771 175.328 0.002 0.000 1.225 267 H CA -0.035 56.019 56.048 0.010 0.000 1.410 267 H CB 0.358 30.124 29.762 0.008 0.000 1.495 267 H HN 0.722 nan 8.280 nan 0.000 0.602 268 A N 0.000 122.967 122.820 0.246 0.000 2.254 268 A HA 0.000 2.828 4.320 -2.486 0.000 0.244 268 A CA 0.000 52.124 52.037 0.145 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