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 3cwv_1_B DATA FIRST_RESID 10 DATA SEQUENCE IVENVRKRPG MYCGDVGEYG LHHLVYFLLD VAYEEARRGE CRDVVLEVGG DATA SEQUENCE DGSIALFCTS XXXXXXXXXX XXXXXXXXXX XXXXXXXXXS MLVVSLALSS DATA SEQUENCE RYQVDIWXDG RQWRVMGEHG HPQGXXXXXX XMEPMPVSAE RGVRVHFVPD DATA SEQUENCE ATIFEVLAFD RARLSRRCNE LAALAPGLRV SFADLQRGER TLWHLPGGVA DATA SEQUENCE QWAHVLTEAR PQLHPEPVVF DFTWDGLRVQ CALQWCEDED STLLSFANAV DATA SEQUENCE RTVRHGAHVK GVTQALRGAL AKLSGETRGA FPWARVAQGL TAIVAVSGPR DATA SEQUENCE RQMAFAGPTK ELLAIPGLEE AIRKQLQPLF IELLREHPVT PALLARRT 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 10 I HA 0.000 nan 4.170 nan 0.000 0.288 10 I C 0.000 176.073 176.117 -0.073 0.000 1.063 10 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 10 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 11 V N 2.379 122.272 119.914 -0.035 0.000 2.233 11 V HA -0.223 3.900 4.120 0.005 0.000 0.247 11 V C 2.329 178.369 176.094 -0.090 0.000 1.050 11 V CA 2.467 64.700 62.300 -0.111 0.000 1.010 11 V CB -0.764 30.937 31.823 -0.204 0.000 0.637 11 V HN 0.419 nan 8.190 nan 0.000 0.444 12 E N -0.012 120.200 120.200 0.020 0.000 2.153 12 E HA -0.211 4.141 4.350 0.005 0.000 0.194 12 E C 2.101 178.692 176.600 -0.014 0.000 0.988 12 E CA 1.105 57.521 56.400 0.026 0.000 0.811 12 E CB -0.629 29.118 29.700 0.079 0.000 0.746 12 E HN 0.728 nan 8.360 nan 0.000 0.466 13 N N 0.708 119.390 118.700 -0.029 0.000 2.084 13 N HA -0.138 4.605 4.740 0.005 0.000 0.190 13 N C 1.894 177.352 175.510 -0.087 0.000 1.030 13 N CA 1.526 54.560 53.050 -0.026 0.000 0.849 13 N CB 0.223 38.709 38.487 -0.002 0.000 1.012 13 N HN -0.047 nan 8.380 nan 0.000 0.423 14 V N 1.729 121.475 119.914 -0.280 0.000 2.343 14 V HA -0.169 3.954 4.120 0.005 0.000 0.247 14 V C 2.439 178.426 176.094 -0.177 0.000 1.051 14 V CA 1.485 63.499 62.300 -0.478 0.000 1.036 14 V CB -0.595 30.829 31.823 -0.665 0.000 0.654 14 V HN 0.328 nan 8.190 nan 0.000 0.451 15 R N 0.091 120.518 120.500 -0.122 0.000 2.096 15 R HA -0.193 4.150 4.340 0.005 0.000 0.235 15 R C 2.395 178.671 176.300 -0.040 0.000 1.127 15 R CA 1.608 57.669 56.100 -0.064 0.000 0.968 15 R CB -0.339 29.938 30.300 -0.040 0.000 0.861 15 R HN 0.491 nan 8.270 nan 0.000 0.440 16 K N 1.225 121.612 120.400 -0.022 0.000 1.985 16 K HA -0.132 4.190 4.320 0.005 0.000 0.210 16 K C 0.646 177.253 176.600 0.012 0.000 1.047 16 K CA 1.319 57.606 56.287 -0.001 0.000 0.932 16 K CB 0.149 32.658 32.500 0.015 0.000 0.716 16 K HN 0.024 nan 8.250 nan 0.000 0.439 17 R N 0.184 120.715 120.500 0.052 0.000 2.396 17 R HA 0.231 4.574 4.340 0.005 0.000 0.292 17 R C -2.755 173.634 176.300 0.148 0.000 1.240 17 R CA -1.786 54.365 56.100 0.085 0.000 1.270 17 R CB 1.143 31.508 30.300 0.107 0.000 1.108 17 R HN 0.073 nan 8.270 nan 0.000 0.573 18 P HA 0.011 nan 4.420 nan 0.000 0.218 18 P C 1.495 178.872 177.300 0.128 0.000 1.152 18 P CA 1.254 64.395 63.100 0.069 0.000 0.826 18 P CB 0.120 31.754 31.700 -0.110 0.000 0.790 19 G N -0.449 108.385 108.800 0.056 0.000 2.462 19 G HA2 -0.257 3.706 3.960 0.005 0.000 0.220 19 G HA3 -0.257 3.706 3.960 0.005 0.000 0.220 19 G C 1.529 176.460 174.900 0.053 0.000 1.121 19 G CA 0.565 45.694 45.100 0.048 0.000 0.758 19 G HN 0.195 nan 8.290 nan 0.000 0.559 20 M N -1.067 118.568 119.600 0.058 0.000 2.254 20 M HA 0.079 4.562 4.480 0.005 0.000 0.265 20 M C 1.797 178.031 176.300 -0.110 0.000 1.066 20 M CA 1.030 56.295 55.300 -0.059 0.000 1.123 20 M CB 0.084 32.598 32.600 -0.145 0.000 1.388 20 M HN 0.378 nan 8.290 nan 0.000 0.425 21 Y N -1.368 118.965 120.300 0.054 0.000 2.500 21 Y HA -0.024 4.529 4.550 0.005 0.000 0.270 21 Y C 1.766 177.796 175.900 0.216 0.000 1.134 21 Y CA 0.151 58.296 58.100 0.076 0.000 1.293 21 Y CB 0.195 38.680 38.460 0.042 0.000 1.063 21 Y HN 0.446 nan 8.280 nan 0.000 0.534 22 C N -3.357 116.172 119.300 0.382 0.000 3.543 22 C HA 0.818 5.281 4.460 0.005 0.000 0.281 22 C C 1.548 176.728 174.990 0.317 0.000 2.362 22 C CA -0.418 58.870 59.018 0.450 0.000 1.649 22 C CB 0.190 28.244 27.740 0.523 0.000 3.429 22 C HN 0.666 nan 8.230 nan 0.000 0.407 23 G N 2.022 110.930 108.800 0.180 0.000 2.812 23 G HA2 -0.117 3.846 3.960 0.005 0.000 0.219 23 G HA3 -0.117 3.846 3.960 0.005 0.000 0.219 23 G C -0.333 174.543 174.900 -0.040 0.000 1.275 23 G CA 1.435 46.530 45.100 -0.008 0.000 0.769 23 G HN 1.269 nan 8.290 nan 0.000 0.527 24 D N -2.228 118.233 120.400 0.101 0.000 2.792 24 D HA 0.492 5.135 4.640 0.005 0.000 0.335 24 D C 0.295 176.684 176.300 0.149 0.000 1.353 24 D CA 0.628 54.671 54.000 0.073 0.000 0.839 24 D CB 0.680 41.492 40.800 0.020 0.000 1.396 24 D HN 1.264 nan 8.370 nan 0.000 0.479 25 V N -2.346 117.614 119.914 0.077 0.000 2.940 25 V HA 0.781 4.904 4.120 0.005 0.000 0.366 25 V C 0.615 176.845 176.094 0.226 0.000 1.353 25 V CA 0.455 62.781 62.300 0.042 0.000 1.232 25 V CB -0.095 31.542 31.823 -0.310 0.000 1.278 25 V HN 0.731 nan 8.190 nan 0.000 0.546 26 G N 0.159 109.102 108.800 0.238 0.000 2.890 26 G HA2 0.359 4.322 3.960 0.005 0.000 0.189 26 G HA3 0.359 4.322 3.960 0.005 0.000 0.189 26 G C 0.410 175.453 174.900 0.240 0.000 1.342 26 G CA 0.268 45.492 45.100 0.207 0.000 1.026 26 G HN 0.276 nan 8.290 nan 0.000 0.579 27 E N -1.521 118.800 120.200 0.202 0.000 2.160 27 E HA -0.196 4.157 4.350 0.005 0.000 0.195 27 E C 1.795 178.611 176.600 0.360 0.000 0.991 27 E CA 1.180 57.724 56.400 0.240 0.000 0.810 27 E CB -0.179 29.643 29.700 0.203 0.000 0.742 27 E HN 0.522 nan 8.360 nan 0.000 0.466 28 Y N -0.349 120.071 120.300 0.200 0.000 2.153 28 Y HA -0.045 4.507 4.550 0.005 0.000 0.289 28 Y C 2.169 178.219 175.900 0.249 0.000 1.127 28 Y CA 1.828 60.064 58.100 0.226 0.000 1.131 28 Y CB -0.492 38.046 38.460 0.130 0.000 0.995 28 Y HN 0.072 nan 8.280 nan 0.000 0.505 29 G N 0.361 109.449 108.800 0.478 0.000 2.408 29 G HA2 -0.260 3.703 3.960 0.005 0.000 0.217 29 G HA3 -0.260 3.703 3.960 0.005 0.000 0.217 29 G C 1.520 176.541 174.900 0.203 0.000 1.150 29 G CA 0.885 46.222 45.100 0.396 0.000 0.776 29 G HN 0.438 nan 8.290 nan 0.000 0.542 30 L N 0.546 121.803 121.223 0.058 0.000 1.971 30 L HA -0.144 4.198 4.340 0.005 0.000 0.215 30 L C 2.601 179.315 176.870 -0.260 0.000 1.072 30 L CA 2.357 56.966 54.840 -0.384 0.000 0.758 30 L CB -0.908 40.851 42.059 -0.500 0.000 0.889 30 L HN 0.366 nan 8.230 nan 0.000 0.433 31 H N -1.893 117.075 119.070 -0.168 0.000 2.457 31 H HA -0.074 4.485 4.556 0.005 0.000 0.294 31 H C 2.049 176.797 175.328 -0.967 0.000 1.064 31 H CA 1.544 57.319 56.048 -0.455 0.000 1.330 31 H CB -0.135 29.323 29.762 -0.506 0.000 1.395 31 H HN 0.505 nan 8.280 nan 0.000 0.541 32 H N 0.020 118.693 119.070 -0.662 0.000 2.457 32 H HA -0.050 4.509 4.556 0.004 0.000 0.294 32 H C 2.058 176.795 175.328 -0.985 0.000 1.064 32 H CA 0.886 56.414 56.048 -0.866 0.000 1.330 32 H CB 0.193 29.493 29.762 -0.769 0.000 1.395 32 H HN 0.341 nan 8.280 nan 0.000 0.541 33 L N 0.172 121.175 121.223 -0.367 0.000 2.079 33 L HA -0.172 4.171 4.340 0.005 0.000 0.210 33 L C 2.530 179.367 176.870 -0.056 0.000 1.081 33 L CA 0.829 55.596 54.840 -0.121 0.000 0.752 33 L CB -0.408 41.667 42.059 0.027 0.000 0.896 33 L HN 0.098 nan 8.230 nan 0.000 0.433 34 V N -1.449 118.376 119.914 -0.147 0.000 2.323 34 V HA -0.254 3.868 4.120 0.005 0.000 0.244 34 V C 2.321 178.383 176.094 -0.053 0.000 1.041 34 V CA 1.376 63.606 62.300 -0.116 0.000 1.025 34 V CB -0.748 30.902 31.823 -0.289 0.000 0.656 34 V HN 0.228 nan 8.190 nan 0.000 0.451 35 Y N -0.287 119.876 120.300 -0.229 0.000 2.207 35 Y HA -0.164 4.389 4.550 0.006 0.000 0.287 35 Y C 2.370 178.241 175.900 -0.049 0.000 1.156 35 Y CA 0.647 58.604 58.100 -0.240 0.000 1.182 35 Y CB -1.393 36.765 38.460 -0.504 0.000 0.979 35 Y HN 0.195 nan 8.280 nan 0.000 0.521 36 F N -0.563 119.473 119.950 0.143 0.000 2.126 36 F HA -0.210 4.320 4.527 0.005 0.000 0.299 36 F C 2.315 178.157 175.800 0.070 0.000 1.096 36 F CA 0.717 58.777 58.000 0.101 0.000 1.255 36 F CB -1.425 37.619 39.000 0.074 0.000 0.997 36 F HN 0.035 nan 8.300 nan 0.000 0.479 37 L N -0.812 120.552 121.223 0.235 0.000 2.056 37 L HA -0.205 4.138 4.340 0.005 0.000 0.207 37 L C 2.462 179.412 176.870 0.134 0.000 1.078 37 L CA 1.001 55.933 54.840 0.153 0.000 0.749 37 L CB -0.783 41.358 42.059 0.136 0.000 0.901 37 L HN 0.149 nan 8.230 nan 0.000 0.433 38 L N -0.431 120.874 121.223 0.136 0.000 2.042 38 L HA -0.255 4.088 4.340 0.005 0.000 0.210 38 L C 2.255 179.203 176.870 0.130 0.000 1.076 38 L CA 1.162 56.071 54.840 0.114 0.000 0.749 38 L CB -0.693 41.425 42.059 0.097 0.000 0.893 38 L HN 0.268 nan 8.230 nan 0.000 0.432 39 D N -0.243 120.248 120.400 0.153 0.000 2.133 39 D HA -0.167 4.476 4.640 0.005 0.000 0.195 39 D C 2.300 178.705 176.300 0.175 0.000 0.997 39 D CA 1.175 55.279 54.000 0.172 0.000 0.840 39 D CB -0.291 40.628 40.800 0.199 0.000 0.947 39 D HN 0.092 nan 8.370 nan 0.000 0.452 40 V N 1.370 121.366 119.914 0.138 0.000 2.255 40 V HA -0.284 3.839 4.120 0.005 0.000 0.247 40 V C 2.558 178.696 176.094 0.073 0.000 1.051 40 V CA 2.000 64.355 62.300 0.092 0.000 1.018 40 V CB -0.972 30.892 31.823 0.069 0.000 0.641 40 V HN 0.216 nan 8.190 nan 0.000 0.445 41 A N -0.862 122.003 122.820 0.074 0.000 1.883 41 A HA -0.314 4.009 4.320 0.005 0.000 0.217 41 A C 2.184 179.797 177.584 0.049 0.000 1.186 41 A CA 2.385 54.448 52.037 0.043 0.000 0.624 41 A CB -0.915 18.114 19.000 0.048 0.000 0.822 41 A HN 0.670 nan 8.150 nan 0.000 0.444 42 Y N 0.579 120.876 120.300 -0.005 0.000 2.128 42 Y HA -0.245 4.308 4.550 0.005 0.000 0.284 42 Y C 2.387 178.284 175.900 -0.006 0.000 1.154 42 Y CA 2.479 60.570 58.100 -0.014 0.000 1.149 42 Y CB -0.305 38.144 38.460 -0.018 0.000 0.976 42 Y HN 0.397 nan 8.280 nan 0.000 0.505 43 E N 0.569 120.779 120.200 0.017 0.000 2.058 43 E HA -0.199 4.154 4.350 0.005 0.000 0.194 43 E C 2.003 178.521 176.600 -0.137 0.000 0.997 43 E CA 1.928 58.294 56.400 -0.057 0.000 0.801 43 E CB -0.276 29.459 29.700 0.059 0.000 0.746 43 E HN 0.550 nan 8.360 nan 0.000 0.450 44 E N 0.054 120.200 120.200 -0.089 0.000 2.085 44 E HA -0.186 4.166 4.350 0.005 0.000 0.194 44 E C 2.014 178.535 176.600 -0.132 0.000 0.994 44 E CA 1.291 57.638 56.400 -0.089 0.000 0.801 44 E CB -0.495 29.170 29.700 -0.059 0.000 0.743 44 E HN 0.371 nan 8.360 nan 0.000 0.453 45 A N 1.406 124.119 122.820 -0.179 0.000 1.969 45 A HA -0.142 4.180 4.320 0.005 0.000 0.218 45 A C 2.189 179.608 177.584 -0.274 0.000 1.169 45 A CA 1.216 53.137 52.037 -0.193 0.000 0.635 45 A CB -0.424 18.476 19.000 -0.167 0.000 0.810 45 A HN 0.077 nan 8.150 nan 0.000 0.445 46 R N -0.140 120.086 120.500 -0.456 0.000 2.096 46 R HA -0.076 4.266 4.340 0.005 0.000 0.235 46 R C 1.968 178.146 176.300 -0.204 0.000 1.127 46 R CA 1.364 57.207 56.100 -0.428 0.000 0.968 46 R CB -0.185 29.782 30.300 -0.555 0.000 0.861 46 R HN 0.492 nan 8.270 nan 0.000 0.440 47 R N -0.773 119.632 120.500 -0.159 0.000 2.307 47 R HA 0.040 4.383 4.340 0.005 0.000 0.199 47 R C 0.811 177.066 176.300 -0.076 0.000 1.000 47 R CA 0.650 56.694 56.100 -0.093 0.000 1.023 47 R CB 0.226 30.484 30.300 -0.070 0.000 0.908 47 R HN 0.463 nan 8.270 nan 0.000 0.473 48 G N 1.916 110.661 108.800 -0.091 0.000 2.212 48 G HA2 -0.271 3.692 3.960 0.005 0.000 0.255 48 G HA3 -0.271 3.692 3.960 0.005 0.000 0.255 48 G C -0.016 174.855 174.900 -0.048 0.000 1.062 48 G CA 0.157 45.219 45.100 -0.063 0.000 0.815 48 G HN 0.444 nan 8.290 nan 0.000 0.497 49 E N -1.049 119.117 120.200 -0.057 0.000 2.734 49 E HA 0.452 4.805 4.350 0.005 0.000 0.211 49 E C 0.093 176.665 176.600 -0.047 0.000 0.991 49 E CA 0.150 56.525 56.400 -0.043 0.000 1.065 49 E CB 0.997 30.673 29.700 -0.039 0.000 1.047 49 E HN 0.635 nan 8.360 nan 0.000 0.470 50 C N -0.591 118.678 119.300 -0.052 0.000 2.947 50 C HA 0.631 5.094 4.460 0.005 0.000 0.401 50 C C 0.701 175.669 174.990 -0.037 0.000 1.019 50 C CA -0.139 58.846 59.018 -0.054 0.000 1.230 50 C CB 0.280 27.979 27.740 -0.069 0.000 1.644 50 C HN 0.457 nan 8.230 nan 0.000 0.523 51 R N 1.934 122.422 120.500 -0.021 0.000 2.335 51 R HA 0.504 4.847 4.340 0.005 0.000 0.210 51 R C -0.161 176.153 176.300 0.022 0.000 0.892 51 R CA 1.099 57.201 56.100 0.004 0.000 1.048 51 R CB -0.352 29.950 30.300 0.004 0.000 1.067 51 R HN 0.875 nan 8.270 nan 0.000 0.524 52 D N -1.616 118.792 120.400 0.014 0.000 2.934 52 D HA 0.561 5.204 4.640 0.005 0.000 0.230 52 D C -1.572 174.751 176.300 0.038 0.000 1.204 52 D CA -0.459 53.571 54.000 0.050 0.000 0.873 52 D CB 2.767 43.620 40.800 0.087 0.000 1.645 52 D HN -0.028 nan 8.370 nan 0.000 0.502 53 V N 1.732 121.697 119.914 0.084 0.000 2.638 53 V HA 0.578 4.701 4.120 0.005 0.000 0.306 53 V C -0.800 175.390 176.094 0.159 0.000 1.052 53 V CA -0.737 61.617 62.300 0.090 0.000 0.885 53 V CB 2.082 33.953 31.823 0.079 0.000 0.999 53 V HN 0.409 nan 8.190 nan 0.000 0.424 54 V N 5.715 125.752 119.914 0.206 0.000 2.443 54 V HA 0.494 4.617 4.120 0.005 0.000 0.293 54 V C -0.692 175.499 176.094 0.161 0.000 1.021 54 V CA -0.537 61.878 62.300 0.192 0.000 0.848 54 V CB 1.724 33.665 31.823 0.196 0.000 0.998 54 V HN 0.668 nan 8.190 nan 0.000 0.424 55 L N 5.110 126.416 121.223 0.138 0.000 2.296 55 L HA 0.653 4.996 4.340 0.005 0.000 0.286 55 L C -0.173 176.671 176.870 -0.044 0.000 1.023 55 L CA 0.344 55.245 54.840 0.101 0.000 0.812 55 L CB 1.351 43.534 42.059 0.208 0.000 1.223 55 L HN 0.700 nan 8.230 nan 0.000 0.421 56 E N 4.296 124.435 120.200 -0.103 0.000 2.210 56 E HA 0.486 4.839 4.350 0.005 0.000 0.266 56 E C -1.330 175.128 176.600 -0.237 0.000 0.883 56 E CA -0.910 55.359 56.400 -0.218 0.000 0.761 56 E CB 2.597 32.227 29.700 -0.117 0.000 1.156 56 E HN 0.356 nan 8.360 nan 0.000 0.412 57 V N 2.414 122.145 119.914 -0.307 0.000 2.370 57 V HA 0.470 4.593 4.120 0.005 0.000 0.283 57 V C 0.506 176.525 176.094 -0.124 0.000 1.023 57 V CA -0.518 61.668 62.300 -0.190 0.000 0.857 57 V CB 1.503 33.282 31.823 -0.073 0.000 0.985 57 V HN 0.782 nan 8.190 nan 0.000 0.443 58 G N 2.717 111.471 108.800 -0.077 0.000 2.437 58 G HA2 0.497 4.460 3.960 0.005 0.000 0.319 58 G HA3 0.497 4.460 3.960 0.005 0.000 0.319 58 G C 0.977 175.877 174.900 -0.000 0.000 1.158 58 G CA 0.043 45.126 45.100 -0.028 0.000 0.899 58 G HN 0.895 nan 8.290 nan 0.000 0.502 59 G N -0.040 108.764 108.800 0.006 0.000 2.471 59 G HA2 -0.109 3.853 3.960 0.005 0.000 0.219 59 G HA3 -0.109 3.853 3.960 0.005 0.000 0.219 59 G C 1.053 175.964 174.900 0.019 0.000 1.125 59 G CA 1.193 46.303 45.100 0.016 0.000 0.775 59 G HN 0.667 nan 8.290 nan 0.000 0.548 60 D N -0.353 120.060 120.400 0.021 0.000 2.338 60 D HA 0.201 4.844 4.640 0.005 0.000 0.239 60 D C 1.693 178.002 176.300 0.015 0.000 1.095 60 D CA 0.476 54.489 54.000 0.022 0.000 0.888 60 D CB -0.597 40.224 40.800 0.035 0.000 0.899 60 D HN 0.417 nan 8.370 nan 0.000 0.525 61 G N -0.094 108.715 108.800 0.014 0.000 2.199 61 G HA2 -0.310 3.653 3.960 0.005 0.000 0.254 61 G HA3 -0.310 3.653 3.960 0.005 0.000 0.254 61 G C 0.504 175.409 174.900 0.008 0.000 0.982 61 G CA 0.597 45.698 45.100 0.002 0.000 0.632 61 G HN 0.845 nan 8.290 nan 0.000 0.529 62 S N -0.403 115.273 115.700 -0.040 0.000 2.694 62 S HA 0.862 5.335 4.470 0.005 0.000 0.278 62 S C 0.062 174.472 174.600 -0.317 0.000 1.152 62 S CA -0.362 57.710 58.200 -0.213 0.000 1.010 62 S CB 2.178 65.221 63.200 -0.261 0.000 1.104 62 S HN 0.896 nan 8.310 nan 0.000 0.547 63 I N -0.178 119.994 120.570 -0.663 0.000 2.828 63 I HA 0.566 4.739 4.170 0.005 0.000 0.295 63 I C -1.318 174.430 176.117 -0.615 0.000 1.459 63 I CA -0.514 60.390 61.300 -0.660 0.000 1.015 63 I CB 1.918 39.315 38.000 -1.004 0.000 1.345 63 I HN 1.064 nan 8.210 nan 0.000 0.449 64 A N 5.924 128.579 122.820 -0.275 0.000 2.486 64 A HA 0.835 5.158 4.320 0.005 0.000 0.300 64 A C -2.085 175.528 177.584 0.047 0.000 1.048 64 A CA -0.471 51.548 52.037 -0.030 0.000 0.696 64 A CB 2.260 21.366 19.000 0.178 0.000 1.278 64 A HN 0.548 nan 8.150 nan 0.000 0.405 65 L N 1.880 123.188 121.223 0.142 0.000 2.381 65 L HA 0.863 5.206 4.340 0.005 0.000 0.274 65 L C -1.483 175.533 176.870 0.243 0.000 0.988 65 L CA -0.452 54.484 54.840 0.160 0.000 0.824 65 L CB 1.435 43.571 42.059 0.130 0.000 1.263 65 L HN 0.722 nan 8.230 nan 0.000 0.410 66 F N 5.091 125.094 119.950 0.090 0.000 2.522 66 F HA 0.803 5.333 4.527 0.005 0.000 0.324 66 F C -0.973 174.869 175.800 0.070 0.000 1.077 66 F CA -0.555 57.503 58.000 0.096 0.000 0.944 66 F CB 1.423 40.456 39.000 0.056 0.000 1.175 66 F HN 0.596 nan 8.300 nan 0.000 0.468 67 C N 2.691 121.343 119.300 -1.079 0.000 2.888 67 C HA 0.642 5.105 4.460 0.005 0.000 0.308 67 C C -0.142 174.216 174.990 -1.055 0.000 1.213 67 C CA -0.764 57.781 59.018 -0.788 0.000 1.461 67 C CB 1.555 29.106 27.740 -0.315 0.000 1.934 67 C HN 0.976 nan 8.230 nan 0.000 0.474 68 T N -0.031 114.200 114.554 -0.538 0.000 2.913 68 T HA 0.705 5.058 4.350 0.005 0.000 0.287 68 T C -0.141 174.470 174.700 -0.149 0.000 1.008 68 T CA -0.253 61.695 62.100 -0.253 0.000 1.067 68 T CB 1.513 70.347 68.868 -0.058 0.000 0.996 68 T HN 0.780 nan 8.240 nan 0.000 0.513 100 M N 4.533 124.057 119.600 -0.127 0.000 2.637 100 M HA 0.214 4.697 4.480 0.005 0.000 0.286 100 M C 1.389 177.582 176.300 -0.178 0.000 1.246 100 M CA -0.036 55.081 55.300 -0.305 0.000 0.978 100 M CB -0.842 31.232 32.600 -0.877 0.000 1.417 100 M HN 0.780 nan 8.290 nan 0.000 0.487 101 L N 0.678 121.857 121.223 -0.072 0.000 1.997 101 L HA -0.232 4.111 4.340 0.005 0.000 0.216 101 L C 2.047 178.845 176.870 -0.120 0.000 1.074 101 L CA 1.616 56.422 54.840 -0.057 0.000 0.763 101 L CB -0.104 41.929 42.059 -0.044 0.000 0.890 101 L HN 0.150 nan 8.230 nan 0.000 0.434 102 V N -0.836 119.002 119.914 -0.126 0.000 2.469 102 V HA -0.278 3.844 4.120 0.005 0.000 0.251 102 V C 2.430 178.416 176.094 -0.180 0.000 1.064 102 V CA 1.600 63.809 62.300 -0.153 0.000 1.066 102 V CB -0.668 31.085 31.823 -0.116 0.000 0.667 102 V HN 0.366 nan 8.190 nan 0.000 0.461 103 V N 0.342 120.164 119.914 -0.154 0.000 2.343 103 V HA -0.247 3.876 4.120 0.005 0.000 0.247 103 V C 2.550 178.615 176.094 -0.048 0.000 1.051 103 V CA 2.339 64.580 62.300 -0.098 0.000 1.036 103 V CB -0.858 30.936 31.823 -0.049 0.000 0.654 103 V HN 0.606 nan 8.190 nan 0.000 0.451 104 S N 0.574 116.232 115.700 -0.070 0.000 2.356 104 S HA -0.124 4.349 4.470 0.005 0.000 0.223 104 S C 1.928 176.199 174.600 -0.548 0.000 1.032 104 S CA 1.652 59.674 58.200 -0.296 0.000 1.005 104 S CB -0.444 62.520 63.200 -0.393 0.000 0.867 104 S HN 0.498 nan 8.310 nan 0.000 0.449 105 L N 1.458 122.356 121.223 -0.540 0.000 2.017 105 L HA -0.130 4.213 4.340 0.005 0.000 0.208 105 L C 2.912 179.565 176.870 -0.361 0.000 1.073 105 L CA 1.361 55.781 54.840 -0.700 0.000 0.745 105 L CB -1.058 40.473 42.059 -0.880 0.000 0.894 105 L HN 0.335 nan 8.230 nan 0.000 0.432 106 A N 0.111 122.783 122.820 -0.246 0.000 1.978 106 A HA -0.142 4.181 4.320 0.005 0.000 0.220 106 A C 1.898 179.452 177.584 -0.051 0.000 1.170 106 A CA 1.553 53.497 52.037 -0.156 0.000 0.636 106 A CB -0.527 18.362 19.000 -0.184 0.000 0.810 106 A HN 0.335 nan 8.150 nan 0.000 0.448 107 L N 0.692 121.914 121.223 -0.002 0.000 2.629 107 L HA 0.145 4.488 4.340 0.005 0.000 0.230 107 L C 1.008 178.040 176.870 0.271 0.000 1.151 107 L CA 0.447 55.396 54.840 0.181 0.000 0.924 107 L CB -0.435 41.838 42.059 0.358 0.000 1.137 107 L HN 0.387 nan 8.230 nan 0.000 0.457 108 S N -2.375 113.413 115.700 0.147 0.000 2.578 108 S HA 0.337 4.810 4.470 0.005 0.000 0.283 108 S C 1.302 176.029 174.600 0.213 0.000 1.195 108 S CA -0.048 58.292 58.200 0.233 0.000 1.050 108 S CB 1.506 64.866 63.200 0.267 0.000 1.012 108 S HN 0.255 nan 8.310 nan 0.000 0.511 109 S N 1.191 117.005 115.700 0.190 0.000 2.436 109 S HA 0.072 4.545 4.470 0.005 0.000 0.228 109 S C 0.629 175.219 174.600 -0.018 0.000 1.014 109 S CA 0.005 58.260 58.200 0.092 0.000 0.950 109 S CB -0.651 62.605 63.200 0.092 0.000 0.784 109 S HN 1.010 nan 8.310 nan 0.000 0.504 110 R N -0.932 119.628 120.500 0.099 0.000 2.712 110 R HA 0.635 4.978 4.340 0.005 0.000 0.272 110 R C -1.661 174.813 176.300 0.290 0.000 1.032 110 R CA -1.201 54.947 56.100 0.080 0.000 0.874 110 R CB 0.641 30.937 30.300 -0.007 0.000 1.256 110 R HN 0.362 nan 8.270 nan 0.000 0.468 111 Y N -1.474 118.897 120.300 0.118 0.000 2.689 111 Y HA 0.567 5.120 4.550 0.004 0.000 0.333 111 Y C -1.792 174.204 175.900 0.161 0.000 1.208 111 Y CA -1.062 57.158 58.100 0.199 0.000 1.055 111 Y CB 1.968 40.544 38.460 0.193 0.000 1.304 111 Y HN 0.888 nan 8.280 nan 0.000 0.455 112 Q N 1.992 122.016 119.800 0.372 0.000 2.284 112 Q HA 0.727 5.069 4.340 0.005 0.000 0.269 112 Q C -2.458 173.709 176.000 0.279 0.000 1.026 112 Q CA -0.875 55.043 55.803 0.191 0.000 0.831 112 Q CB 3.022 31.803 28.738 0.072 0.000 1.322 112 Q HN 0.797 nan 8.270 nan 0.000 0.419 113 V N 3.154 123.189 119.914 0.201 0.000 2.680 113 V HA 0.545 4.668 4.120 0.005 0.000 0.309 113 V C -0.873 175.245 176.094 0.041 0.000 1.052 113 V CA -0.575 61.828 62.300 0.171 0.000 0.908 113 V CB 2.086 34.025 31.823 0.193 0.000 1.001 113 V HN 0.818 nan 8.190 nan 0.000 0.431 114 D N 3.232 123.635 120.400 0.006 0.000 2.787 114 D HA 0.600 5.243 4.640 0.005 0.000 0.246 114 D C -1.227 174.936 176.300 -0.229 0.000 1.150 114 D CA -0.181 53.674 54.000 -0.242 0.000 0.864 114 D CB 2.814 43.346 40.800 -0.447 0.000 1.481 114 D HN 0.250 nan 8.370 nan 0.000 0.509 115 I N 1.891 122.270 120.570 -0.319 0.000 2.465 115 I HA 0.371 4.544 4.170 0.005 0.000 0.291 115 I C -0.034 175.959 176.117 -0.207 0.000 1.014 115 I CA -0.592 60.647 61.300 -0.101 0.000 1.093 115 I CB 1.834 39.824 38.000 -0.017 0.000 1.267 115 I HN 0.160 nan 8.210 nan 0.000 0.431 119 G N -0.024 108.837 108.800 0.101 0.000 4.077 119 G HA2 -0.030 3.933 3.960 0.005 0.000 0.199 119 G HA3 -0.030 3.933 3.960 0.005 0.000 0.199 119 G C -0.160 174.793 174.900 0.089 0.000 1.302 119 G CA -0.230 44.919 45.100 0.083 0.000 0.918 119 G HN 0.223 nan 8.290 nan 0.000 0.369 120 R N 0.803 121.344 120.500 0.067 0.000 2.643 120 R HA 0.710 5.053 4.340 0.005 0.000 0.272 120 R C -0.059 176.248 176.300 0.012 0.000 0.995 120 R CA -0.481 55.642 56.100 0.038 0.000 1.032 120 R CB 1.084 31.389 30.300 0.009 0.000 1.126 120 R HN 0.268 nan 8.270 nan 0.000 0.505 121 Q N 1.397 121.156 119.800 -0.067 0.000 2.465 121 Q HA 0.229 4.572 4.340 0.005 0.000 0.237 121 Q C -1.307 174.544 176.000 -0.248 0.000 1.051 121 Q CA -0.296 55.339 55.803 -0.280 0.000 0.874 121 Q CB 0.392 28.884 28.738 -0.410 0.000 1.207 121 Q HN 0.716 nan 8.270 nan 0.000 0.508 122 W N 3.893 125.070 121.300 -0.206 0.000 2.304 122 W HA 0.456 5.118 4.660 0.005 0.000 0.313 122 W C -0.635 175.771 176.519 -0.189 0.000 1.323 122 W CA -0.828 56.429 57.345 -0.147 0.000 1.223 122 W CB 0.150 29.561 29.460 -0.081 0.000 1.237 122 W HN 0.692 nan 8.180 nan 0.000 0.535 123 R N 3.363 123.776 120.500 -0.145 0.000 2.480 123 R HA 0.610 4.953 4.340 0.005 0.000 0.306 123 R C -1.503 174.755 176.300 -0.070 0.000 0.958 123 R CA -0.481 55.539 56.100 -0.132 0.000 0.861 123 R CB 1.793 32.008 30.300 -0.141 0.000 1.171 123 R HN 0.527 nan 8.270 nan 0.000 0.445 124 V N 6.304 126.196 119.914 -0.038 0.000 2.357 124 V HA 0.339 4.462 4.120 0.005 0.000 0.284 124 V C 0.256 176.345 176.094 -0.009 0.000 1.018 124 V CA -0.764 61.532 62.300 -0.006 0.000 0.841 124 V CB 1.449 33.294 31.823 0.037 0.000 0.991 124 V HN 0.785 nan 8.190 nan 0.000 0.437 125 M N 3.201 122.768 119.600 -0.055 0.000 2.267 125 M HA 0.703 5.186 4.480 0.005 0.000 0.303 125 M C 0.553 176.705 176.300 -0.247 0.000 1.164 125 M CA -0.121 55.103 55.300 -0.126 0.000 1.060 125 M CB 1.356 33.889 32.600 -0.112 0.000 1.455 125 M HN 0.748 nan 8.290 nan 0.000 0.483 126 G N 0.388 108.864 108.800 -0.540 0.000 2.732 126 G HA2 0.556 4.519 3.960 0.005 0.000 0.296 126 G HA3 0.556 4.519 3.960 0.005 0.000 0.296 126 G C -1.937 172.488 174.900 -0.792 0.000 1.448 126 G CA -0.459 44.081 45.100 -0.933 0.000 0.911 126 G HN 0.662 nan 8.290 nan 0.000 0.528 127 E N -0.281 119.701 120.200 -0.364 0.000 2.390 127 E HA 0.473 4.825 4.350 0.005 0.000 0.277 127 E C 0.201 176.834 176.600 0.055 0.000 0.939 127 E CA -0.798 55.496 56.400 -0.177 0.000 0.769 127 E CB 1.003 30.622 29.700 -0.134 0.000 1.251 127 E HN 0.655 nan 8.360 nan 0.000 0.450 128 H N 1.645 120.771 119.070 0.092 0.000 3.100 128 H HA -0.283 4.276 4.556 0.005 0.000 0.271 128 H C 0.761 176.075 175.328 -0.023 0.000 1.116 128 H CA 1.941 58.041 56.048 0.086 0.000 1.177 128 H CB -1.055 28.776 29.762 0.116 0.000 1.294 128 H HN 0.908 nan 8.280 nan 0.000 0.334 129 G N -1.042 107.831 108.800 0.122 0.000 2.352 129 G HA2 -0.192 3.771 3.960 0.005 0.000 0.204 129 G HA3 -0.192 3.771 3.960 0.005 0.000 0.204 129 G C -0.048 174.810 174.900 -0.070 0.000 1.004 129 G CA 0.101 45.156 45.100 -0.075 0.000 0.648 129 G HN 0.616 nan 8.290 nan 0.000 0.491 130 H N 2.191 121.408 119.070 0.245 0.000 2.479 130 H HA 0.471 5.030 4.556 0.005 0.000 0.335 130 H C -2.153 173.268 175.328 0.155 0.000 1.142 130 H CA -1.358 54.795 56.048 0.175 0.000 1.234 130 H CB 1.829 31.649 29.762 0.096 0.000 1.503 130 H HN 0.214 nan 8.280 nan 0.000 0.510 131 P HA -0.025 nan 4.420 nan 0.000 0.278 131 P C 0.207 177.544 177.300 0.062 0.000 1.270 131 P CA -0.005 63.179 63.100 0.140 0.000 0.800 131 P CB 1.077 32.860 31.700 0.138 0.000 1.142 132 Q N -1.667 118.141 119.800 0.014 0.000 2.103 132 Q HA 0.283 4.626 4.340 0.005 0.000 0.219 132 Q C 0.929 176.930 176.000 0.001 0.000 0.784 132 Q CA 0.291 56.093 55.803 -0.000 0.000 1.014 132 Q CB 0.814 29.534 28.738 -0.030 0.000 1.183 132 Q HN 0.840 nan 8.270 nan 0.000 0.469 142 E N 1.814 122.153 120.200 0.231 0.000 2.392 142 E HA 0.555 4.908 4.350 0.005 0.000 0.269 142 E C -2.550 174.200 176.600 0.251 0.000 0.924 142 E CA -1.893 54.625 56.400 0.197 0.000 0.784 142 E CB 2.169 31.964 29.700 0.160 0.000 1.292 142 E HN 0.306 nan 8.360 nan 0.000 0.447 143 P HA -0.021 nan 4.420 nan 0.000 0.262 143 P C -0.524 176.642 177.300 -0.223 0.000 1.199 143 P CA 0.561 63.628 63.100 -0.055 0.000 0.763 143 P CB 0.257 31.912 31.700 -0.075 0.000 0.790 144 M N 5.914 125.189 119.600 -0.541 0.000 2.239 144 M HA 0.051 4.534 4.480 0.005 0.000 0.348 144 M C -1.029 174.771 176.300 -0.833 0.000 1.239 144 M CA -1.243 53.387 55.300 -1.116 0.000 1.114 144 M CB -0.028 31.904 32.600 -1.113 0.000 1.641 144 M HN 0.230 nan 8.290 nan 0.000 0.453 145 P HA -0.084 nan 4.420 nan 0.000 0.216 145 P C -0.256 176.705 177.300 -0.566 0.000 1.150 145 P CA 0.990 63.636 63.100 -0.757 0.000 0.837 145 P CB 0.184 31.338 31.700 -0.911 0.000 0.786 146 V N -0.868 118.646 119.914 -0.667 0.000 2.483 146 V HA 0.244 4.367 4.120 0.005 0.000 0.297 146 V C 0.010 175.976 176.094 -0.213 0.000 1.027 146 V CA -0.800 61.360 62.300 -0.233 0.000 0.855 146 V CB 1.710 33.564 31.823 0.052 0.000 0.995 146 V HN -0.137 nan 8.190 nan 0.000 0.424 147 S N 3.915 119.506 115.700 -0.182 0.000 2.443 147 S HA 0.690 5.163 4.470 0.005 0.000 0.284 147 S C 0.127 174.687 174.600 -0.067 0.000 1.206 147 S CA 0.383 58.488 58.200 -0.158 0.000 1.074 147 S CB -0.035 63.086 63.200 -0.132 0.000 0.963 147 S HN 1.144 nan 8.310 nan 0.000 0.501 148 A N 4.110 126.908 122.820 -0.037 0.000 2.552 148 A HA 0.612 4.935 4.320 0.005 0.000 0.288 148 A C 0.592 178.192 177.584 0.027 0.000 1.193 148 A CA -0.702 51.341 52.037 0.010 0.000 0.713 148 A CB 0.519 19.544 19.000 0.041 0.000 1.305 148 A HN 0.697 nan 8.150 nan 0.000 0.424 149 E N -0.116 120.106 120.200 0.038 0.000 2.072 149 E HA -0.038 4.315 4.350 0.005 0.000 0.191 149 E C 0.377 177.033 176.600 0.093 0.000 0.985 149 E CA 1.060 57.492 56.400 0.054 0.000 0.801 149 E CB -0.085 29.639 29.700 0.040 0.000 0.750 149 E HN 0.410 nan 8.360 nan 0.000 0.452 150 R N -0.534 120.022 120.500 0.093 0.000 2.892 150 R HA 0.793 5.136 4.340 0.005 0.000 0.265 150 R C -0.051 176.340 176.300 0.151 0.000 1.025 150 R CA -0.329 55.849 56.100 0.130 0.000 0.982 150 R CB 1.655 32.001 30.300 0.078 0.000 1.185 150 R HN 0.332 nan 8.270 nan 0.000 0.484 151 G N -0.876 108.061 108.800 0.227 0.000 2.442 151 G HA2 0.431 4.394 3.960 0.005 0.000 0.296 151 G HA3 0.431 4.394 3.960 0.005 0.000 0.296 151 G C -2.004 173.131 174.900 0.392 0.000 1.564 151 G CA -0.093 45.121 45.100 0.190 0.000 0.828 151 G HN 0.819 nan 8.290 nan 0.000 0.571 152 V N 1.088 121.071 119.914 0.116 0.000 2.686 152 V HA 0.900 5.023 4.120 0.005 0.000 0.306 152 V C -0.619 175.681 176.094 0.344 0.000 1.065 152 V CA -1.035 61.434 62.300 0.282 0.000 0.894 152 V CB 1.831 33.724 31.823 0.116 0.000 1.004 152 V HN 1.009 nan 8.190 nan 0.000 0.424 153 R N 5.255 126.088 120.500 0.555 0.000 2.409 153 R HA 0.733 5.076 4.340 0.005 0.000 0.313 153 R C -2.031 174.467 176.300 0.329 0.000 0.953 153 R CA -0.444 55.965 56.100 0.515 0.000 0.849 153 R CB 1.934 32.651 30.300 0.696 0.000 1.171 153 R HN 0.602 nan 8.270 nan 0.000 0.458 154 V N 5.322 125.405 119.914 0.283 0.000 2.347 154 V HA 0.288 4.411 4.120 0.005 0.000 0.280 154 V C -0.152 176.148 176.094 0.344 0.000 1.021 154 V CA -0.657 61.810 62.300 0.279 0.000 0.847 154 V CB 0.982 32.927 31.823 0.202 0.000 0.990 154 V HN 0.672 nan 8.190 nan 0.000 0.444 155 H N 6.069 125.300 119.070 0.268 0.000 2.524 155 H HA 0.736 5.294 4.556 0.003 0.000 0.353 155 H C -1.328 174.207 175.328 0.345 0.000 1.136 155 H CA -0.599 55.572 56.048 0.205 0.000 1.193 155 H CB 2.080 31.921 29.762 0.131 0.000 1.558 155 H HN 0.608 nan 8.280 nan 0.000 0.515 156 F N 1.544 121.333 119.950 -0.268 0.000 2.773 156 F HA 0.533 5.064 4.527 0.007 0.000 0.314 156 F C -2.207 173.522 175.800 -0.118 0.000 1.160 156 F CA -0.987 56.991 58.000 -0.036 0.000 0.920 156 F CB 0.798 39.826 39.000 0.046 0.000 1.323 156 F HN 0.117 nan 8.300 nan 0.000 0.457 157 V N 1.728 121.763 119.914 0.203 0.000 2.376 157 V HA 0.471 4.594 4.120 0.005 0.000 0.287 157 V C -2.520 173.727 176.094 0.256 0.000 1.015 157 V CA -2.051 60.304 62.300 0.092 0.000 0.834 157 V CB 1.356 33.226 31.823 0.079 0.000 1.001 157 V HN 0.587 nan 8.190 nan 0.000 0.428 158 P HA 0.022 nan 4.420 nan 0.000 0.266 158 P C -0.342 177.069 177.300 0.184 0.000 1.195 158 P CA 0.026 63.216 63.100 0.151 0.000 0.768 158 P CB 0.462 32.023 31.700 -0.231 0.000 0.838 159 D N 2.480 123.096 120.400 0.360 0.000 2.346 159 D HA 0.074 4.716 4.640 0.005 0.000 0.260 159 D C 1.134 177.609 176.300 0.291 0.000 1.252 159 D CA 0.138 54.321 54.000 0.304 0.000 0.895 159 D CB 0.740 41.701 40.800 0.268 0.000 1.097 159 D HN 0.279 nan 8.370 nan 0.000 0.489 160 A N 3.067 125.989 122.820 0.171 0.000 2.125 160 A HA -0.152 4.171 4.320 0.005 0.000 0.219 160 A C 2.005 179.653 177.584 0.107 0.000 1.156 160 A CA 1.799 53.911 52.037 0.126 0.000 0.671 160 A CB -0.368 18.677 19.000 0.075 0.000 0.794 160 A HN 0.662 nan 8.150 nan 0.000 0.459 161 T N -2.777 111.839 114.554 0.102 0.000 3.014 161 T HA 0.136 4.489 4.350 0.005 0.000 0.263 161 T C 1.731 176.445 174.700 0.024 0.000 1.078 161 T CA 1.090 63.227 62.100 0.061 0.000 1.135 161 T CB -0.305 68.600 68.868 0.062 0.000 0.895 161 T HN 0.339 nan 8.240 nan 0.000 0.480 162 I N -0.849 119.730 120.570 0.015 0.000 2.429 162 I HA 0.251 4.424 4.170 0.005 0.000 0.247 162 I C 0.274 176.231 176.117 -0.266 0.000 1.099 162 I CA 0.228 61.433 61.300 -0.158 0.000 1.422 162 I CB 0.059 37.903 38.000 -0.260 0.000 1.112 162 I HN 0.123 nan 8.210 nan 0.000 0.430 163 F N 0.964 120.924 119.950 0.017 0.000 2.379 163 F HA 0.172 4.701 4.527 0.004 0.000 0.332 163 F C 1.469 177.265 175.800 -0.007 0.000 1.096 163 F CA -0.213 57.788 58.000 0.003 0.000 1.105 163 F CB 0.694 39.681 39.000 -0.020 0.000 1.189 163 F HN -0.102 nan 8.300 nan 0.000 0.515 164 E N 0.586 120.885 120.200 0.165 0.000 2.474 164 E HA 0.095 4.448 4.350 0.005 0.000 0.194 164 E C -0.594 176.053 176.600 0.078 0.000 1.041 164 E CA 0.179 56.634 56.400 0.091 0.000 0.874 164 E CB 1.053 30.792 29.700 0.065 0.000 0.914 164 E HN 0.256 nan 8.360 nan 0.000 0.498 165 V N 0.804 120.773 119.914 0.092 0.000 2.760 165 V HA 0.246 4.369 4.120 0.005 0.000 0.309 165 V C -0.343 175.694 176.094 -0.094 0.000 1.077 165 V CA -0.416 61.887 62.300 0.006 0.000 0.910 165 V CB 1.744 33.577 31.823 0.017 0.000 1.008 165 V HN 0.092 nan 8.190 nan 0.000 0.424 166 L N 5.312 126.436 121.223 -0.164 0.000 2.948 166 L HA 0.601 4.944 4.340 0.005 0.000 0.259 166 L C 0.939 177.537 176.870 -0.453 0.000 1.136 166 L CA 0.392 55.059 54.840 -0.288 0.000 0.959 166 L CB 0.695 42.667 42.059 -0.145 0.000 1.370 166 L HN 0.674 nan 8.230 nan 0.000 0.552 167 A N 0.400 123.027 122.820 -0.321 0.000 2.301 167 A HA 0.621 4.944 4.320 0.005 0.000 0.298 167 A C -0.729 176.657 177.584 -0.329 0.000 1.185 167 A CA -0.262 51.619 52.037 -0.260 0.000 0.830 167 A CB 0.013 18.967 19.000 -0.076 0.000 1.112 167 A HN 0.037 nan 8.150 nan 0.000 0.508 168 F N 1.049 120.945 119.950 -0.092 0.000 2.410 168 F HA 0.216 4.745 4.527 0.004 0.000 0.334 168 F C 0.970 176.870 175.800 0.166 0.000 1.134 168 F CA 0.020 57.990 58.000 -0.051 0.000 1.227 168 F CB 0.793 39.730 39.000 -0.105 0.000 1.194 168 F HN 0.545 nan 8.300 nan 0.000 0.571 169 D N 2.358 123.134 120.400 0.626 0.000 2.380 169 D HA 0.157 4.800 4.640 0.005 0.000 0.230 169 D C 0.958 177.389 176.300 0.218 0.000 1.154 169 D CA -0.058 54.117 54.000 0.292 0.000 0.859 169 D CB 0.624 41.487 40.800 0.106 0.000 1.045 169 D HN 0.523 nan 8.370 nan 0.000 0.495 170 R N 2.579 123.190 120.500 0.186 0.000 2.090 170 R HA -0.055 4.288 4.340 0.005 0.000 0.228 170 R C 1.967 178.218 176.300 -0.082 0.000 1.110 170 R CA 1.115 57.313 56.100 0.163 0.000 0.973 170 R CB 0.007 30.500 30.300 0.322 0.000 0.869 170 R HN 0.435 nan 8.270 nan 0.000 0.440 171 A N 1.485 124.295 122.820 -0.016 0.000 1.902 171 A HA -0.209 4.114 4.320 0.005 0.000 0.217 171 A C 2.154 179.670 177.584 -0.114 0.000 1.181 171 A CA 1.430 53.433 52.037 -0.056 0.000 0.623 171 A CB -0.459 18.541 19.000 -0.000 0.000 0.818 171 A HN 0.239 nan 8.150 nan 0.000 0.443 172 R N -0.338 120.108 120.500 -0.090 0.000 2.066 172 R HA -0.036 4.307 4.340 0.005 0.000 0.232 172 R C 1.977 178.200 176.300 -0.128 0.000 1.131 172 R CA 1.577 57.615 56.100 -0.102 0.000 0.955 172 R CB -0.395 29.820 30.300 -0.141 0.000 0.851 172 R HN 0.504 nan 8.270 nan 0.000 0.432 173 L N 0.147 121.281 121.223 -0.149 0.000 2.093 173 L HA -0.128 4.215 4.340 0.005 0.000 0.208 173 L C 2.687 179.261 176.870 -0.493 0.000 1.085 173 L CA 1.229 55.950 54.840 -0.198 0.000 0.755 173 L CB -0.465 41.532 42.059 -0.103 0.000 0.904 173 L HN 0.301 nan 8.230 nan 0.000 0.435 174 S N 0.031 115.253 115.700 -0.797 0.000 2.356 174 S HA -0.179 4.294 4.470 0.005 0.000 0.223 174 S C 2.149 176.484 174.600 -0.442 0.000 1.032 174 S CA 1.237 59.025 58.200 -0.687 0.000 1.005 174 S CB -0.061 62.858 63.200 -0.468 0.000 0.867 174 S HN 0.318 nan 8.310 nan 0.000 0.449 175 R N 0.301 120.614 120.500 -0.313 0.000 2.105 175 R HA -0.085 4.258 4.340 0.005 0.000 0.239 175 R C 2.578 178.657 176.300 -0.369 0.000 1.135 175 R CA 1.616 57.543 56.100 -0.288 0.000 0.967 175 R CB -0.353 29.866 30.300 -0.135 0.000 0.861 175 R HN 0.275 nan 8.270 nan 0.000 0.442 176 R N 0.928 121.246 120.500 -0.303 0.000 2.096 176 R HA -0.096 4.247 4.340 0.005 0.000 0.235 176 R C 1.987 178.068 176.300 -0.365 0.000 1.127 176 R CA 1.762 57.684 56.100 -0.295 0.000 0.968 176 R CB -0.876 29.314 30.300 -0.182 0.000 0.861 176 R HN 0.216 nan 8.270 nan 0.000 0.440 177 C N 0.537 119.602 119.300 -0.391 0.000 2.446 177 C HA 0.027 4.490 4.460 0.005 0.000 0.277 177 C C 2.468 176.995 174.990 -0.772 0.000 1.275 177 C CA 0.980 59.766 59.018 -0.388 0.000 1.727 177 C CB -1.298 26.371 27.740 -0.119 0.000 2.010 177 C HN 0.631 nan 8.230 nan 0.000 0.486 178 N N 1.109 118.999 118.700 -1.350 0.000 2.069 178 N HA -0.149 4.594 4.740 0.005 0.000 0.191 178 N C 1.629 176.489 175.510 -1.083 0.000 1.031 178 N CA 1.666 53.743 53.050 -1.620 0.000 0.852 178 N CB -0.349 37.280 38.487 -1.429 0.000 1.018 178 N HN 0.595 nan 8.380 nan 0.000 0.423 179 E N -0.299 119.354 120.200 -0.912 0.000 2.077 179 E HA -0.176 4.177 4.350 0.005 0.000 0.193 179 E C 1.875 177.994 176.600 -0.801 0.000 0.989 179 E CA 0.736 56.518 56.400 -1.031 0.000 0.800 179 E CB -0.184 29.119 29.700 -0.663 0.000 0.746 179 E HN 0.213 nan 8.360 nan 0.000 0.452 180 L N 1.063 121.962 121.223 -0.540 0.000 2.042 180 L HA -0.170 4.173 4.340 0.005 0.000 0.210 180 L C 2.170 178.884 176.870 -0.260 0.000 1.076 180 L CA 2.110 56.755 54.840 -0.326 0.000 0.749 180 L CB -0.686 41.264 42.059 -0.183 0.000 0.893 180 L HN 0.048 nan 8.230 nan 0.000 0.432 181 A N -0.771 121.864 122.820 -0.307 0.000 1.930 181 A HA -0.028 4.295 4.320 0.005 0.000 0.217 181 A C 2.420 179.853 177.584 -0.252 0.000 1.175 181 A CA 1.619 53.543 52.037 -0.189 0.000 0.627 181 A CB -1.021 17.925 19.000 -0.090 0.000 0.815 181 A HN 0.568 nan 8.150 nan 0.000 0.443 182 A N -0.498 122.040 122.820 -0.469 0.000 1.929 182 A HA 0.097 4.419 4.320 0.005 0.000 0.216 182 A C 2.036 179.467 177.584 -0.255 0.000 1.176 182 A CA 1.302 53.089 52.037 -0.418 0.000 0.628 182 A CB -0.425 18.069 19.000 -0.844 0.000 0.816 182 A HN 0.451 nan 8.150 nan 0.000 0.444 183 L N -1.386 119.645 121.223 -0.321 0.000 2.446 183 L HA 0.158 4.501 4.340 0.005 0.000 0.219 183 L C 1.241 178.125 176.870 0.025 0.000 1.116 183 L CA 0.551 55.273 54.840 -0.196 0.000 0.844 183 L CB 0.015 41.842 42.059 -0.387 0.000 0.970 183 L HN 0.351 nan 8.230 nan 0.000 0.457 184 A N 0.898 123.734 122.820 0.027 0.000 2.938 184 A HA 0.444 4.767 4.320 0.005 0.000 0.344 184 A C -2.454 175.121 177.584 -0.015 0.000 1.142 184 A CA -1.322 50.749 52.037 0.056 0.000 0.841 184 A CB -0.299 18.747 19.000 0.078 0.000 1.083 184 A HN -0.142 nan 8.150 nan 0.000 0.479 185 P HA 0.160 nan 4.420 nan 0.000 0.261 185 P C 1.089 178.363 177.300 -0.043 0.000 1.183 185 P CA 2.032 65.101 63.100 -0.052 0.000 0.761 185 P CB 0.825 32.508 31.700 -0.029 0.000 0.785 186 G N 1.712 110.460 108.800 -0.087 0.000 2.234 186 G HA2 -0.253 3.709 3.960 0.005 0.000 0.235 186 G HA3 -0.253 3.709 3.960 0.005 0.000 0.235 186 G C -0.157 174.844 174.900 0.169 0.000 0.997 186 G CA -0.049 45.074 45.100 0.038 0.000 0.623 186 G HN 0.615 nan 8.290 nan 0.000 0.514 187 L N 1.934 123.208 121.223 0.085 0.000 2.453 187 L HA 0.642 4.985 4.340 0.005 0.000 0.272 187 L C 0.748 177.733 176.870 0.191 0.000 1.182 187 L CA -0.198 54.703 54.840 0.101 0.000 0.858 187 L CB 0.378 42.462 42.059 0.042 0.000 1.120 187 L HN 0.262 nan 8.230 nan 0.000 0.474 188 R N 4.103 124.705 120.500 0.171 0.000 2.207 188 R HA 0.546 4.888 4.340 0.005 0.000 0.334 188 R C -1.275 175.119 176.300 0.156 0.000 1.013 188 R CA -0.525 55.681 56.100 0.176 0.000 0.858 188 R CB 1.016 31.362 30.300 0.077 0.000 1.094 188 R HN 0.503 nan 8.270 nan 0.000 0.457 189 V N 2.205 122.247 119.914 0.213 0.000 2.487 189 V HA 0.383 4.506 4.120 0.005 0.000 0.298 189 V C -0.292 176.014 176.094 0.353 0.000 1.028 189 V CA -0.760 61.684 62.300 0.240 0.000 0.860 189 V CB 1.906 33.846 31.823 0.194 0.000 0.991 189 V HN 0.713 nan 8.190 nan 0.000 0.427 190 S N 4.234 120.100 115.700 0.276 0.000 2.503 190 S HA 0.733 5.206 4.470 0.005 0.000 0.301 190 S C -0.967 173.838 174.600 0.341 0.000 1.087 190 S CA -0.424 57.923 58.200 0.244 0.000 1.042 190 S CB 1.760 65.014 63.200 0.090 0.000 1.043 190 S HN 0.624 nan 8.310 nan 0.000 0.489 191 F N 2.666 122.745 119.950 0.215 0.000 2.426 191 F HA 0.693 5.222 4.527 0.005 0.000 0.348 191 F C -0.290 175.549 175.800 0.064 0.000 1.124 191 F CA -0.857 57.250 58.000 0.178 0.000 1.008 191 F CB 0.633 39.823 39.000 0.317 0.000 1.139 191 F HN 0.632 nan 8.300 nan 0.000 0.452 192 A N 5.019 127.476 122.820 -0.604 0.000 2.271 192 A HA 0.388 4.711 4.320 0.005 0.000 0.317 192 A C -1.081 176.088 177.584 -0.693 0.000 1.245 192 A CA -0.604 51.141 52.037 -0.487 0.000 0.857 192 A CB 0.426 19.272 19.000 -0.256 0.000 1.175 192 A HN 0.659 nan 8.150 nan 0.000 0.512 193 D N 3.706 123.828 120.400 -0.464 0.000 2.467 193 D HA 0.255 4.898 4.640 0.005 0.000 0.220 193 D C 0.916 177.126 176.300 -0.150 0.000 1.103 193 D CA -0.258 53.572 54.000 -0.282 0.000 0.886 193 D CB 0.515 41.272 40.800 -0.072 0.000 1.025 193 D HN 0.503 nan 8.370 nan 0.000 0.514 194 L N 2.302 123.440 121.223 -0.143 0.000 2.131 194 L HA -0.172 4.171 4.340 0.005 0.000 0.210 194 L C 2.374 179.212 176.870 -0.053 0.000 1.092 194 L CA 0.949 55.735 54.840 -0.091 0.000 0.759 194 L CB -0.158 41.857 42.059 -0.074 0.000 0.903 194 L HN 0.460 nan 8.230 nan 0.000 0.435 195 Q N -0.084 119.694 119.800 -0.037 0.000 2.172 195 Q HA -0.117 4.226 4.340 0.005 0.000 0.200 195 Q C 2.192 178.185 176.000 -0.012 0.000 0.964 195 Q CA 0.935 56.728 55.803 -0.016 0.000 0.855 195 Q CB 0.215 28.953 28.738 -0.001 0.000 0.918 195 Q HN 0.444 nan 8.270 nan 0.000 0.444 196 R N -0.982 119.510 120.500 -0.012 0.000 2.275 196 R HA 0.041 4.384 4.340 0.005 0.000 0.199 196 R C 1.061 177.351 176.300 -0.017 0.000 0.989 196 R CA 0.564 56.662 56.100 -0.004 0.000 1.016 196 R CB 0.220 30.528 30.300 0.013 0.000 0.918 196 R HN 0.313 nan 8.270 nan 0.000 0.473 197 G N 1.886 110.667 108.800 -0.032 0.000 2.225 197 G HA2 -0.333 3.629 3.960 0.005 0.000 0.267 197 G HA3 -0.333 3.629 3.960 0.005 0.000 0.267 197 G C -0.230 174.644 174.900 -0.044 0.000 1.024 197 G CA 0.523 45.599 45.100 -0.039 0.000 0.784 197 G HN 0.452 nan 8.290 nan 0.000 0.507 198 E N -0.704 119.467 120.200 -0.049 0.000 2.256 198 E HA 0.726 5.079 4.350 0.005 0.000 0.267 198 E C -0.073 176.483 176.600 -0.074 0.000 0.892 198 E CA -1.231 55.142 56.400 -0.046 0.000 0.775 198 E CB 1.158 30.850 29.700 -0.013 0.000 1.207 198 E HN 0.306 nan 8.360 nan 0.000 0.420 199 R N 2.324 122.777 120.500 -0.079 0.000 2.522 199 R HA 0.342 4.685 4.340 0.005 0.000 0.283 199 R C -1.652 174.572 176.300 -0.126 0.000 1.074 199 R CA -0.386 55.653 56.100 -0.101 0.000 0.925 199 R CB 1.911 32.149 30.300 -0.104 0.000 1.205 199 R HN 0.517 nan 8.270 nan 0.000 0.436 200 T N 5.004 119.465 114.554 -0.156 0.000 2.797 200 T HA 0.368 4.721 4.350 0.005 0.000 0.279 200 T C -0.627 173.769 174.700 -0.506 0.000 0.991 200 T CA -0.578 61.271 62.100 -0.418 0.000 0.979 200 T CB 1.236 69.720 68.868 -0.639 0.000 0.943 200 T HN 0.439 nan 8.240 nan 0.000 0.444 201 L N 3.784 124.712 121.223 -0.492 0.000 2.313 201 L HA 0.564 4.907 4.340 0.005 0.000 0.283 201 L C -1.179 175.481 176.870 -0.351 0.000 1.013 201 L CA -0.770 53.907 54.840 -0.270 0.000 0.816 201 L CB 0.845 42.826 42.059 -0.129 0.000 1.236 201 L HN 0.609 nan 8.230 nan 0.000 0.419 202 W N 4.141 125.470 121.300 0.048 0.000 2.478 202 W HA 0.330 4.993 4.660 0.004 0.000 0.318 202 W C -0.773 175.802 176.519 0.093 0.000 1.062 202 W CA -0.637 56.730 57.345 0.038 0.000 1.210 202 W CB 1.550 30.996 29.460 -0.024 0.000 1.325 202 W HN 0.576 nan 8.180 nan 0.000 0.496 203 H N 3.308 122.482 119.070 0.175 0.000 3.172 203 H HA 0.418 4.977 4.556 0.005 0.000 0.322 203 H C -1.476 173.906 175.328 0.090 0.000 1.003 203 H CA -0.323 55.786 56.048 0.101 0.000 1.466 203 H CB 0.498 30.293 29.762 0.055 0.000 1.673 203 H HN 0.338 nan 8.280 nan 0.000 0.512 204 L N 8.145 129.210 121.223 -0.263 0.000 2.457 204 L HA 0.329 4.672 4.340 0.005 0.000 0.252 204 L C -1.802 174.917 176.870 -0.251 0.000 1.132 204 L CA -1.555 53.178 54.840 -0.180 0.000 0.938 204 L CB 1.780 43.800 42.059 -0.064 0.000 1.246 204 L HN 0.543 nan 8.230 nan 0.000 0.476 205 P HA -0.059 nan 4.420 nan 0.000 0.233 205 P C 1.267 178.524 177.300 -0.071 0.000 1.167 205 P CA 0.632 63.603 63.100 -0.215 0.000 0.770 205 P CB 0.394 31.994 31.700 -0.166 0.000 0.837 206 G N -0.631 108.148 108.800 -0.035 0.000 3.026 206 G HA2 0.285 4.248 3.960 0.005 0.000 0.208 206 G HA3 0.285 4.248 3.960 0.005 0.000 0.208 206 G C 1.023 175.947 174.900 0.039 0.000 1.169 206 G CA 0.348 45.461 45.100 0.022 0.000 0.788 206 G HN 0.480 nan 8.290 nan 0.000 0.533 207 G N 0.041 108.847 108.800 0.010 0.000 2.627 207 G HA2 -0.338 3.625 3.960 0.005 0.000 0.312 207 G HA3 -0.338 3.625 3.960 0.005 0.000 0.312 207 G C 1.535 176.500 174.900 0.108 0.000 1.299 207 G CA 2.108 47.224 45.100 0.027 0.000 0.989 207 G HN 1.206 nan 8.290 nan 0.000 0.547 208 V N -1.585 118.414 119.914 0.142 0.000 2.759 208 V HA 0.245 4.368 4.120 0.005 0.000 0.256 208 V C 3.063 179.259 176.094 0.170 0.000 1.080 208 V CA 2.603 65.050 62.300 0.245 0.000 1.101 208 V CB -1.397 30.559 31.823 0.221 0.000 0.698 208 V HN 2.041 nan 8.190 nan 0.000 0.477 209 A N 0.025 122.909 122.820 0.107 0.000 1.873 209 A HA -0.244 4.079 4.320 0.005 0.000 0.215 209 A C 2.360 180.005 177.584 0.101 0.000 1.186 209 A CA 2.032 54.105 52.037 0.059 0.000 0.616 209 A CB -0.633 18.393 19.000 0.045 0.000 0.823 209 A HN 0.645 nan 8.150 nan 0.000 0.442 210 Q N -1.998 117.897 119.800 0.159 0.000 2.079 210 Q HA -0.212 4.131 4.340 0.005 0.000 0.200 210 Q C 1.895 178.060 176.000 0.275 0.000 0.974 210 Q CA 1.712 57.643 55.803 0.214 0.000 0.840 210 Q CB -0.273 28.553 28.738 0.148 0.000 0.898 210 Q HN 0.795 nan 8.270 nan 0.000 0.430 211 W N 0.797 122.119 121.300 0.036 0.000 2.363 211 W HA -0.072 4.591 4.660 0.005 0.000 0.296 211 W C 2.037 178.572 176.519 0.027 0.000 1.212 211 W CA 1.718 59.075 57.345 0.021 0.000 1.260 211 W CB -0.759 28.685 29.460 -0.027 0.000 1.131 211 W HN 0.255 nan 8.180 nan 0.000 0.530 212 A N -0.636 122.182 122.820 -0.003 0.000 1.908 212 A HA -0.264 4.059 4.320 0.005 0.000 0.218 212 A C 2.016 179.551 177.584 -0.082 0.000 1.181 212 A CA 1.921 53.859 52.037 -0.166 0.000 0.627 212 A CB -1.313 17.589 19.000 -0.163 0.000 0.818 212 A HN 0.417 nan 8.150 nan 0.000 0.445 213 H N -0.316 118.757 119.070 0.005 0.000 2.319 213 H HA -0.118 4.440 4.556 0.005 0.000 0.299 213 H C 2.346 177.689 175.328 0.025 0.000 1.092 213 H CA 1.934 57.992 56.048 0.016 0.000 1.302 213 H CB -0.531 29.257 29.762 0.042 0.000 1.373 213 H HN 0.263 nan 8.280 nan 0.000 0.497 214 V N 1.206 121.246 119.914 0.210 0.000 2.287 214 V HA -0.251 3.872 4.120 0.005 0.000 0.248 214 V C 2.871 179.021 176.094 0.093 0.000 1.053 214 V CA 1.592 63.995 62.300 0.171 0.000 1.027 214 V CB -0.724 31.261 31.823 0.269 0.000 0.646 214 V HN 0.273 nan 8.190 nan 0.000 0.447 215 L N 0.609 121.832 121.223 -0.000 0.000 2.353 215 L HA -0.113 4.229 4.340 0.005 0.000 0.220 215 L C 2.142 178.979 176.870 -0.054 0.000 1.133 215 L CA 1.825 56.616 54.840 -0.081 0.000 0.798 215 L CB -0.641 41.249 42.059 -0.282 0.000 0.922 215 L HN 0.637 nan 8.230 nan 0.000 0.445 216 T N -5.148 109.391 114.554 -0.026 0.000 3.040 216 T HA 0.051 4.404 4.350 0.005 0.000 0.266 216 T C 1.332 176.044 174.700 0.020 0.000 1.005 216 T CA 0.080 62.167 62.100 -0.022 0.000 0.906 216 T CB 0.145 68.979 68.868 -0.056 0.000 1.082 216 T HN 0.453 nan 8.240 nan 0.000 0.531 217 E N 2.300 122.529 120.200 0.048 0.000 2.130 217 E HA -0.131 4.222 4.350 0.005 0.000 0.196 217 E C 1.929 178.548 176.600 0.033 0.000 0.998 217 E CA 1.395 57.827 56.400 0.054 0.000 0.806 217 E CB -0.513 29.222 29.700 0.058 0.000 0.738 217 E HN 0.575 nan 8.360 nan 0.000 0.459 218 A N 0.756 123.591 122.820 0.025 0.000 2.302 218 A HA 0.166 4.488 4.320 0.005 0.000 0.219 218 A C 0.628 178.219 177.584 0.012 0.000 1.243 218 A CA -0.304 51.744 52.037 0.019 0.000 0.856 218 A CB -0.092 18.920 19.000 0.020 0.000 0.893 218 A HN 0.040 nan 8.150 nan 0.000 0.491 219 R N 0.444 120.949 120.500 0.008 0.000 2.732 219 R HA 0.421 4.764 4.340 0.005 0.000 0.278 219 R C -2.806 173.496 176.300 0.004 0.000 0.976 219 R CA -2.117 53.985 56.100 0.003 0.000 0.963 219 R CB 1.207 31.503 30.300 -0.008 0.000 1.150 219 R HN 0.042 nan 8.270 nan 0.000 0.478 220 P HA 0.050 nan 4.420 nan 0.000 0.274 220 P C -1.166 176.136 177.300 0.004 0.000 1.291 220 P CA -0.040 63.064 63.100 0.008 0.000 0.815 220 P CB 0.661 32.368 31.700 0.013 0.000 0.897 221 Q N 2.017 121.811 119.800 -0.010 0.000 2.293 221 Q HA 0.261 4.604 4.340 0.005 0.000 0.251 221 Q C 1.053 177.040 176.000 -0.021 0.000 0.930 221 Q CA -0.523 55.250 55.803 -0.051 0.000 0.893 221 Q CB 1.394 30.074 28.738 -0.096 0.000 1.215 221 Q HN 0.467 nan 8.270 nan 0.000 0.425 222 L N 2.474 123.703 121.223 0.009 0.000 2.591 222 L HA 0.092 4.435 4.340 0.005 0.000 0.228 222 L C 0.181 177.183 176.870 0.220 0.000 1.133 222 L CA 0.078 54.998 54.840 0.133 0.000 0.880 222 L CB -0.278 41.916 42.059 0.225 0.000 1.033 222 L HN 0.640 nan 8.230 nan 0.000 0.450 223 H N -3.966 115.171 119.070 0.111 0.000 3.094 223 H HA 0.189 4.748 4.556 0.005 0.000 0.335 223 H C -2.846 172.538 175.328 0.094 0.000 1.254 223 H CA -1.487 54.610 56.048 0.082 0.000 1.240 223 H CB 1.118 30.973 29.762 0.154 0.000 1.936 223 H HN -0.308 nan 8.280 nan 0.000 0.536 224 P HA -0.049 nan 4.420 nan 0.000 0.216 224 P C 0.023 177.422 177.300 0.165 0.000 1.153 224 P CA 1.126 64.288 63.100 0.104 0.000 0.844 224 P CB 0.704 32.464 31.700 0.099 0.000 0.787 225 E N 0.349 120.678 120.200 0.214 0.000 2.195 225 E HA 0.350 4.703 4.350 0.005 0.000 0.271 225 E C -2.351 174.377 176.600 0.214 0.000 0.923 225 E CA -2.831 53.672 56.400 0.171 0.000 0.790 225 E CB 1.319 31.125 29.700 0.177 0.000 1.155 225 E HN 0.151 nan 8.360 nan 0.000 0.402 226 P HA 0.021 nan 4.420 nan 0.000 0.269 226 P C 0.014 177.358 177.300 0.074 0.000 1.215 226 P CA -0.233 62.906 63.100 0.065 0.000 0.780 226 P CB 0.617 32.246 31.700 -0.117 0.000 0.898 227 V N 3.291 123.248 119.914 0.073 0.000 2.508 227 V HA 0.134 4.257 4.120 0.005 0.000 0.281 227 V C 0.673 176.589 176.094 -0.296 0.000 1.041 227 V CA 0.157 62.391 62.300 -0.111 0.000 1.016 227 V CB 0.945 32.767 31.823 -0.001 0.000 0.984 227 V HN 0.273 nan 8.190 nan 0.000 0.478 228 V N 5.758 125.345 119.914 -0.546 0.000 2.789 228 V HA 0.660 4.783 4.120 0.005 0.000 0.311 228 V C -0.832 174.796 176.094 -0.777 0.000 1.073 228 V CA -0.649 61.377 62.300 -0.456 0.000 0.921 228 V CB 1.979 33.694 31.823 -0.179 0.000 1.009 228 V HN 0.672 nan 8.190 nan 0.000 0.426 229 F N 1.362 121.336 119.950 0.041 0.000 2.599 229 F HA 0.769 5.299 4.527 0.005 0.000 0.311 229 F C -0.483 175.405 175.800 0.147 0.000 1.076 229 F CA -0.759 57.299 58.000 0.097 0.000 0.937 229 F CB 2.154 41.230 39.000 0.126 0.000 1.282 229 F HN 0.446 nan 8.300 nan 0.000 0.460 230 D N 2.039 122.687 120.400 0.413 0.000 2.591 230 D HA 0.440 5.083 4.640 0.005 0.000 0.222 230 D C -1.586 174.914 176.300 0.332 0.000 1.360 230 D CA -0.157 53.984 54.000 0.236 0.000 0.967 230 D CB 1.119 42.001 40.800 0.137 0.000 1.456 230 D HN 0.360 nan 8.370 nan 0.000 0.588 231 F N -0.183 119.827 119.950 0.101 0.000 2.741 231 F HA 0.755 5.285 4.527 0.005 0.000 0.313 231 F C -0.964 174.897 175.800 0.102 0.000 1.153 231 F CA -0.975 57.078 58.000 0.088 0.000 0.931 231 F CB 1.426 40.470 39.000 0.074 0.000 1.335 231 F HN 0.072 nan 8.300 nan 0.000 0.460 232 T N -1.543 113.131 114.554 0.200 0.000 2.863 232 T HA 0.598 4.951 4.350 0.005 0.000 0.285 232 T C -1.979 172.907 174.700 0.309 0.000 1.009 232 T CA -0.435 61.730 62.100 0.109 0.000 0.989 232 T CB 1.898 70.807 68.868 0.068 0.000 1.004 232 T HN 1.063 nan 8.240 nan 0.000 0.455 233 W N 3.328 124.658 121.300 0.051 0.000 2.830 233 W HA 0.502 5.164 4.660 0.005 0.000 0.335 233 W C -0.689 175.848 176.519 0.030 0.000 1.043 233 W CA -0.415 56.982 57.345 0.087 0.000 1.239 233 W CB 1.083 30.631 29.460 0.147 0.000 1.378 233 W HN 0.989 nan 8.180 nan 0.000 0.456 234 D N 4.352 124.349 120.400 -0.672 0.000 2.723 234 D HA -0.157 4.486 4.640 0.005 0.000 0.236 234 D C 1.259 177.331 176.300 -0.380 0.000 1.138 234 D CA 2.926 56.455 54.000 -0.785 0.000 0.676 234 D CB -0.961 38.866 40.800 -1.623 0.000 1.069 234 D HN 1.413 nan 8.370 nan 0.000 0.430 235 G N -1.572 107.109 108.800 -0.198 0.000 2.184 235 G HA2 -0.304 3.659 3.960 0.005 0.000 0.264 235 G HA3 -0.304 3.659 3.960 0.005 0.000 0.264 235 G C 0.329 175.194 174.900 -0.058 0.000 0.975 235 G CA 0.430 45.465 45.100 -0.108 0.000 0.642 235 G HN 0.573 nan 8.290 nan 0.000 0.536 236 L N 0.399 121.604 121.223 -0.030 0.000 2.282 236 L HA 0.577 4.920 4.340 0.005 0.000 0.288 236 L C 0.819 177.694 176.870 0.009 0.000 1.033 236 L CA -0.966 53.889 54.840 0.025 0.000 0.807 236 L CB 1.610 43.730 42.059 0.101 0.000 1.209 236 L HN 0.198 nan 8.230 nan 0.000 0.423 237 R N 2.507 122.994 120.500 -0.022 0.000 2.297 237 R HA 0.586 4.929 4.340 0.005 0.000 0.308 237 R C -1.326 174.884 176.300 -0.150 0.000 1.029 237 R CA -0.468 55.582 56.100 -0.083 0.000 0.929 237 R CB 1.349 31.630 30.300 -0.033 0.000 1.046 237 R HN 0.454 nan 8.270 nan 0.000 0.461 238 V N 5.151 124.837 119.914 -0.381 0.000 2.409 238 V HA 0.287 4.410 4.120 0.005 0.000 0.291 238 V C -0.549 175.395 176.094 -0.250 0.000 1.020 238 V CA -0.679 61.385 62.300 -0.393 0.000 0.848 238 V CB 1.616 32.979 31.823 -0.766 0.000 0.990 238 V HN 0.812 nan 8.190 nan 0.000 0.430 239 Q N 3.381 123.161 119.800 -0.033 0.000 2.333 239 Q HA 0.696 5.039 4.340 0.005 0.000 0.267 239 Q C -1.395 174.683 176.000 0.129 0.000 1.012 239 Q CA -0.493 55.349 55.803 0.064 0.000 0.824 239 Q CB 2.451 31.233 28.738 0.072 0.000 1.290 239 Q HN 0.776 nan 8.270 nan 0.000 0.449 240 C N 1.441 120.853 119.300 0.186 0.000 2.698 240 C HA 0.946 5.409 4.460 0.005 0.000 0.309 240 C C -0.588 174.488 174.990 0.143 0.000 1.186 240 C CA -0.703 58.439 59.018 0.206 0.000 1.474 240 C CB 1.364 29.314 27.740 0.350 0.000 2.020 240 C HN 0.890 nan 8.230 nan 0.000 0.474 241 A N 2.564 125.435 122.820 0.086 0.000 2.422 241 A HA 0.937 5.259 4.320 0.005 0.000 0.302 241 A C -1.679 175.891 177.584 -0.024 0.000 1.041 241 A CA -0.319 51.725 52.037 0.012 0.000 0.708 241 A CB 0.731 19.724 19.000 -0.012 0.000 1.257 241 A HN 0.720 nan 8.150 nan 0.000 0.414 242 L N 1.292 122.493 121.223 -0.037 0.000 2.410 242 L HA 0.766 5.109 4.340 0.005 0.000 0.270 242 L C -0.331 176.468 176.870 -0.119 0.000 0.983 242 L CA -0.282 54.465 54.840 -0.155 0.000 0.822 242 L CB 2.212 44.185 42.059 -0.144 0.000 1.285 242 L HN 0.772 nan 8.230 nan 0.000 0.409 243 Q N 2.396 122.040 119.800 -0.261 0.000 2.269 243 Q HA 0.400 4.743 4.340 0.005 0.000 0.263 243 Q C -2.097 173.831 176.000 -0.120 0.000 0.983 243 Q CA -0.257 55.521 55.803 -0.041 0.000 0.777 243 Q CB 1.496 30.155 28.738 -0.132 0.000 1.273 243 Q HN 0.504 nan 8.270 nan 0.000 0.440 244 W N 3.904 125.339 121.300 0.226 0.000 2.365 244 W HA 0.584 5.247 4.660 0.005 0.000 0.316 244 W C -0.439 176.077 176.519 -0.005 0.000 1.164 244 W CA -0.627 56.791 57.345 0.121 0.000 1.204 244 W CB 1.625 31.204 29.460 0.199 0.000 1.213 244 W HN 0.582 nan 8.180 nan 0.000 0.539 245 C N 1.410 120.815 119.300 0.175 0.000 2.913 245 C HA 0.215 4.678 4.460 0.005 0.000 0.322 245 C C 0.665 175.712 174.990 0.094 0.000 1.292 245 C CA -0.562 58.504 59.018 0.079 0.000 1.649 245 C CB 1.851 29.598 27.740 0.011 0.000 2.139 245 C HN 0.560 nan 8.230 nan 0.000 0.475 246 E N 1.604 121.837 120.200 0.056 0.000 2.232 246 E HA 0.294 4.646 4.350 0.005 0.000 0.296 246 E C -0.567 176.051 176.600 0.031 0.000 1.372 246 E CA 0.161 56.590 56.400 0.048 0.000 1.527 246 E CB -0.718 29.003 29.700 0.036 0.000 1.424 246 E HN 0.740 nan 8.360 nan 0.000 0.485 247 D N -1.506 118.914 120.400 0.032 0.000 2.895 247 D HA 0.264 4.907 4.640 0.005 0.000 0.320 247 D C 0.291 176.601 176.300 0.016 0.000 1.249 247 D CA -0.648 53.362 54.000 0.017 0.000 0.997 247 D CB 0.310 41.114 40.800 0.007 0.000 1.430 247 D HN -0.040 nan 8.370 nan 0.000 0.558 248 E N -0.798 119.404 120.200 0.003 0.000 2.413 248 E HA 0.123 4.476 4.350 0.005 0.000 0.203 248 E C -0.506 176.085 176.600 -0.016 0.000 0.957 248 E CA -0.199 56.199 56.400 -0.004 0.000 0.950 248 E CB 0.267 29.963 29.700 -0.006 0.000 0.957 248 E HN 0.310 nan 8.360 nan 0.000 0.497 249 D N 1.668 122.058 120.400 -0.017 0.000 2.506 249 D HA 0.009 4.651 4.640 0.005 0.000 0.234 249 D C 0.031 176.304 176.300 -0.045 0.000 1.143 249 D CA 0.697 54.681 54.000 -0.027 0.000 0.871 249 D CB 1.012 41.797 40.800 -0.025 0.000 1.190 249 D HN 0.062 nan 8.370 nan 0.000 0.459 250 S N 0.465 116.134 115.700 -0.051 0.000 2.536 250 S HA 0.606 5.079 4.470 0.005 0.000 0.287 250 S C -0.613 173.953 174.600 -0.056 0.000 1.101 250 S CA -0.771 57.384 58.200 -0.076 0.000 0.950 250 S CB 2.194 65.337 63.200 -0.095 0.000 1.056 250 S HN 0.224 nan 8.310 nan 0.000 0.481 251 T N 3.858 118.365 114.554 -0.079 0.000 2.879 251 T HA 0.567 4.920 4.350 0.005 0.000 0.290 251 T C -1.645 173.018 174.700 -0.062 0.000 0.993 251 T CA -0.507 61.553 62.100 -0.066 0.000 0.975 251 T CB 1.183 69.990 68.868 -0.101 0.000 0.981 251 T HN 0.629 nan 8.240 nan 0.000 0.439 252 L N 5.199 126.416 121.223 -0.010 0.000 2.377 252 L HA 0.604 4.947 4.340 0.005 0.000 0.270 252 L C -1.766 175.117 176.870 0.022 0.000 0.991 252 L CA -0.976 53.855 54.840 -0.015 0.000 0.851 252 L CB 1.058 43.107 42.059 -0.016 0.000 1.218 252 L HN 0.458 nan 8.230 nan 0.000 0.420 253 L N 4.202 125.399 121.223 -0.044 0.000 2.305 253 L HA 0.650 4.993 4.340 0.005 0.000 0.284 253 L C 0.182 176.976 176.870 -0.125 0.000 1.013 253 L CA -0.103 54.685 54.840 -0.087 0.000 0.819 253 L CB 1.725 43.781 42.059 -0.005 0.000 1.227 253 L HN 0.741 nan 8.230 nan 0.000 0.417 254 S N 2.214 117.726 115.700 -0.313 0.000 2.542 254 S HA 0.892 5.365 4.470 0.005 0.000 0.293 254 S C -0.879 173.471 174.600 -0.416 0.000 1.089 254 S CA -0.654 57.421 58.200 -0.209 0.000 0.961 254 S CB 1.796 64.892 63.200 -0.173 0.000 1.062 254 S HN 0.184 nan 8.310 nan 0.000 0.483 255 F N -0.118 119.984 119.950 0.254 0.000 2.601 255 F HA 0.774 5.303 4.527 0.004 0.000 0.309 255 F C -0.016 175.901 175.800 0.195 0.000 1.089 255 F CA -0.848 57.268 58.000 0.192 0.000 0.940 255 F CB 2.319 41.372 39.000 0.088 0.000 1.273 255 F HN 0.950 nan 8.300 nan 0.000 0.450 256 A N 1.809 124.803 122.820 0.290 0.000 2.330 256 A HA 0.622 4.945 4.320 0.005 0.000 0.313 256 A C -0.247 177.413 177.584 0.127 0.000 1.124 256 A CA -0.792 51.338 52.037 0.154 0.000 0.774 256 A CB 0.434 19.502 19.000 0.113 0.000 1.198 256 A HN 0.830 nan 8.150 nan 0.000 0.465 257 N N 0.849 119.599 118.700 0.083 0.000 2.707 257 N HA -0.245 4.498 4.740 0.005 0.000 0.253 257 N C 0.859 176.099 175.510 -0.450 0.000 0.998 257 N CA 2.057 55.108 53.050 0.003 0.000 0.751 257 N CB -1.047 37.539 38.487 0.165 0.000 0.920 257 N HN 1.996 nan 8.380 nan 0.000 0.539 258 A N -3.132 119.429 122.820 -0.432 0.000 2.945 258 A HA -0.252 4.071 4.320 0.005 0.000 0.263 258 A C 0.424 177.904 177.584 -0.174 0.000 1.293 258 A CA 1.307 53.023 52.037 -0.534 0.000 0.944 258 A CB -1.516 16.783 19.000 -1.168 0.000 1.093 258 A HN 0.848 nan 8.150 nan 0.000 0.786 259 V N 0.052 119.984 119.914 0.030 0.000 2.417 259 V HA 0.637 4.760 4.120 0.005 0.000 0.291 259 V C 0.699 176.915 176.094 0.203 0.000 1.024 259 V CA -0.616 61.743 62.300 0.099 0.000 0.861 259 V CB 1.368 33.200 31.823 0.016 0.000 0.985 259 V HN 0.691 nan 8.190 nan 0.000 0.436 260 R N 4.055 124.632 120.500 0.129 0.000 2.523 260 R HA 0.061 4.404 4.340 0.005 0.000 0.281 260 R C 0.192 176.444 176.300 -0.081 0.000 0.969 260 R CA 1.121 57.118 56.100 -0.171 0.000 1.093 260 R CB 0.245 30.441 30.300 -0.172 0.000 0.917 260 R HN 0.903 nan 8.270 nan 0.000 0.408 261 T N 2.042 116.540 114.554 -0.094 0.000 3.145 261 T HA 0.248 4.600 4.350 0.005 0.000 0.362 261 T C 1.224 175.858 174.700 -0.110 0.000 1.340 261 T CA -0.333 61.787 62.100 0.033 0.000 1.069 261 T CB 0.590 69.611 68.868 0.255 0.000 1.129 261 T HN 0.448 nan 8.240 nan 0.000 0.585 262 V N 0.708 120.533 119.914 -0.149 0.000 2.759 262 V HA 0.087 4.210 4.120 0.005 0.000 0.256 262 V C 1.771 177.639 176.094 -0.377 0.000 1.080 262 V CA 0.697 62.848 62.300 -0.249 0.000 1.101 262 V CB -0.930 30.807 31.823 -0.144 0.000 0.698 262 V HN 0.696 nan 8.190 nan 0.000 0.477 263 R N -1.393 118.964 120.500 -0.239 0.000 2.466 263 R HA 0.276 4.619 4.340 0.005 0.000 0.279 263 R C 0.616 176.852 176.300 -0.106 0.000 0.976 263 R CA -0.053 55.924 56.100 -0.206 0.000 1.081 263 R CB -0.142 30.122 30.300 -0.060 0.000 1.215 263 R HN 0.658 nan 8.270 nan 0.000 0.546 264 H N -0.946 118.143 119.070 0.032 0.000 1.452 264 H HA -0.272 4.287 4.556 0.005 0.000 0.090 264 H C 0.973 176.422 175.328 0.201 0.000 0.648 264 H CA 1.088 57.157 56.048 0.035 0.000 1.901 264 H CB -1.579 28.129 29.762 -0.090 0.000 2.257 264 H HN 0.430 nan 8.280 nan 0.000 0.961 265 G N -0.932 108.030 108.800 0.271 0.000 2.337 265 G HA2 0.293 4.256 3.960 0.005 0.000 0.197 265 G HA3 0.293 4.256 3.960 0.005 0.000 0.197 265 G C 0.839 175.860 174.900 0.202 0.000 1.238 265 G CA 1.820 47.044 45.100 0.206 0.000 1.119 265 G HN 1.358 nan 8.290 nan 0.000 0.514 266 A N -0.570 122.335 122.820 0.141 0.000 1.940 266 A HA -0.033 4.289 4.320 0.005 0.000 0.219 266 A C 2.069 179.723 177.584 0.116 0.000 1.176 266 A CA 3.015 55.089 52.037 0.062 0.000 0.631 266 A CB -1.118 17.871 19.000 -0.019 0.000 0.814 266 A HN 1.751 nan 8.150 nan 0.000 0.446 267 H N -0.784 118.253 119.070 -0.056 0.000 2.326 267 H HA -0.018 4.540 4.556 0.005 0.000 0.301 267 H C 1.935 177.217 175.328 -0.077 0.000 1.081 267 H CA 1.681 57.698 56.048 -0.051 0.000 1.334 267 H CB -1.624 28.128 29.762 -0.017 0.000 1.385 267 H HN 0.184 nan 8.280 nan 0.000 0.504 268 V N 1.214 120.962 119.914 -0.276 0.000 2.358 268 V HA -0.203 3.920 4.120 0.005 0.000 0.246 268 V C 2.790 178.699 176.094 -0.309 0.000 1.047 268 V CA 2.156 64.218 62.300 -0.395 0.000 1.035 268 V CB -0.648 30.841 31.823 -0.557 0.000 0.658 268 V HN 0.309 nan 8.190 nan 0.000 0.452 269 K N 0.482 120.762 120.400 -0.199 0.000 2.063 269 K HA -0.140 4.183 4.320 0.005 0.000 0.208 269 K C 2.145 178.643 176.600 -0.170 0.000 1.048 269 K CA 1.614 57.783 56.287 -0.196 0.000 0.928 269 K CB -0.765 31.667 32.500 -0.114 0.000 0.713 269 K HN 0.469 nan 8.250 nan 0.000 0.442 270 G N 0.057 108.787 108.800 -0.116 0.000 2.469 270 G HA2 -0.240 3.723 3.960 0.005 0.000 0.219 270 G HA3 -0.240 3.723 3.960 0.005 0.000 0.219 270 G C 1.456 176.300 174.900 -0.093 0.000 1.150 270 G CA 1.163 46.203 45.100 -0.100 0.000 0.763 270 G HN 0.214 nan 8.290 nan 0.000 0.561 271 V N 1.601 121.455 119.914 -0.100 0.000 2.307 271 V HA -0.175 3.948 4.120 0.005 0.000 0.245 271 V C 3.342 179.362 176.094 -0.124 0.000 1.045 271 V CA 2.486 64.760 62.300 -0.043 0.000 1.024 271 V CB -0.970 30.833 31.823 -0.033 0.000 0.651 271 V HN 0.663 nan 8.190 nan 0.000 0.449 272 T N -2.613 111.716 114.554 -0.375 0.000 2.857 272 T HA -0.202 4.150 4.350 0.005 0.000 0.266 272 T C 1.852 176.403 174.700 -0.249 0.000 1.048 272 T CA 0.987 62.736 62.100 -0.584 0.000 1.139 272 T CB -0.286 67.875 68.868 -1.178 0.000 0.874 272 T HN 0.345 nan 8.240 nan 0.000 0.455 273 Q N 1.228 120.914 119.800 -0.189 0.000 2.124 273 Q HA 0.085 4.428 4.340 0.005 0.000 0.202 273 Q C 2.793 178.750 176.000 -0.072 0.000 0.977 273 Q CA 1.715 57.457 55.803 -0.101 0.000 0.850 273 Q CB -0.856 27.827 28.738 -0.092 0.000 0.901 273 Q HN 0.731 nan 8.270 nan 0.000 0.429 274 A N 0.817 123.605 122.820 -0.053 0.000 1.902 274 A HA -0.168 4.155 4.320 0.005 0.000 0.217 274 A C 2.111 179.651 177.584 -0.074 0.000 1.181 274 A CA 1.375 53.424 52.037 0.019 0.000 0.623 274 A CB -0.590 18.494 19.000 0.139 0.000 0.818 274 A HN 0.328 nan 8.150 nan 0.000 0.443 275 L N -0.256 120.790 121.223 -0.295 0.000 2.072 275 L HA -0.041 4.302 4.340 0.005 0.000 0.205 275 L C 2.411 179.078 176.870 -0.339 0.000 1.079 275 L CA 1.813 56.227 54.840 -0.710 0.000 0.752 275 L CB -0.636 41.030 42.059 -0.654 0.000 0.906 275 L HN 0.338 nan 8.230 nan 0.000 0.436 276 R N -0.563 119.862 120.500 -0.125 0.000 2.081 276 R HA -0.081 4.262 4.340 0.005 0.000 0.235 276 R C 2.224 178.459 176.300 -0.108 0.000 1.131 276 R CA 1.150 57.214 56.100 -0.059 0.000 0.960 276 R CB -1.024 29.327 30.300 0.085 0.000 0.856 276 R HN 0.564 nan 8.270 nan 0.000 0.436 277 G N 0.828 109.579 108.800 -0.082 0.000 2.440 277 G HA2 -0.293 3.670 3.960 0.005 0.000 0.218 277 G HA3 -0.293 3.670 3.960 0.005 0.000 0.218 277 G C 1.538 176.381 174.900 -0.095 0.000 1.154 277 G CA 0.876 45.940 45.100 -0.061 0.000 0.767 277 G HN 0.424 nan 8.290 nan 0.000 0.552 278 A N 0.411 123.150 122.820 -0.135 0.000 1.898 278 A HA 0.176 4.498 4.320 0.005 0.000 0.216 278 A C 2.438 179.891 177.584 -0.219 0.000 1.181 278 A CA 1.128 53.091 52.037 -0.124 0.000 0.620 278 A CB -0.354 18.607 19.000 -0.065 0.000 0.819 278 A HN 0.346 nan 8.150 nan 0.000 0.442 279 L N -0.682 120.302 121.223 -0.398 0.000 2.046 279 L HA -0.199 4.144 4.340 0.005 0.000 0.208 279 L C 3.118 179.654 176.870 -0.555 0.000 1.077 279 L CA 1.033 55.473 54.840 -0.666 0.000 0.747 279 L CB -0.600 40.703 42.059 -1.260 0.000 0.896 279 L HN 0.438 nan 8.230 nan 0.000 0.432 280 A N 0.315 122.926 122.820 -0.347 0.000 1.883 280 A HA -0.296 4.026 4.320 0.005 0.000 0.217 280 A C 2.323 179.904 177.584 -0.005 0.000 1.186 280 A CA 2.263 54.301 52.037 0.002 0.000 0.624 280 A CB -0.489 18.553 19.000 0.070 0.000 0.822 280 A HN 0.257 nan 8.150 nan 0.000 0.444 281 K N -0.226 120.145 120.400 -0.048 0.000 2.057 281 K HA -0.004 4.319 4.320 0.005 0.000 0.207 281 K C 1.727 178.309 176.600 -0.029 0.000 1.049 281 K CA 1.358 57.629 56.287 -0.027 0.000 0.931 281 K CB -0.414 32.069 32.500 -0.029 0.000 0.714 281 K HN 0.480 nan 8.250 nan 0.000 0.440 282 L N 0.202 121.387 121.223 -0.064 0.000 2.291 282 L HA -0.071 4.272 4.340 0.005 0.000 0.214 282 L C 1.852 178.709 176.870 -0.021 0.000 1.120 282 L CA 1.303 56.112 54.840 -0.052 0.000 0.799 282 L CB -0.229 41.777 42.059 -0.087 0.000 0.925 282 L HN 0.309 nan 8.230 nan 0.000 0.446 283 S N -1.945 113.759 115.700 0.006 0.000 2.524 283 S HA 0.217 4.690 4.470 0.005 0.000 0.215 283 S C 1.524 176.164 174.600 0.067 0.000 0.986 283 S CA 0.335 58.575 58.200 0.067 0.000 0.911 283 S CB 0.900 64.214 63.200 0.191 0.000 0.805 283 S HN 0.435 nan 8.310 nan 0.000 0.501 284 G N 0.667 109.498 108.800 0.050 0.000 2.184 284 G HA2 -0.299 3.664 3.960 0.005 0.000 0.264 284 G HA3 -0.299 3.664 3.960 0.005 0.000 0.264 284 G C 0.108 175.044 174.900 0.059 0.000 0.975 284 G CA 0.662 45.787 45.100 0.042 0.000 0.642 284 G HN 0.586 nan 8.290 nan 0.000 0.536 285 E N -0.661 119.604 120.200 0.109 0.000 4.367 285 E HA 0.755 5.108 4.350 0.005 0.000 0.345 285 E C 0.867 177.543 176.600 0.126 0.000 1.312 285 E CA 0.525 56.998 56.400 0.122 0.000 2.005 285 E CB 0.638 30.453 29.700 0.191 0.000 1.642 285 E HN 0.260 nan 8.360 nan 0.000 0.783 286 T N -1.793 112.846 114.554 0.142 0.000 2.838 286 T HA 0.347 4.700 4.350 0.005 0.000 0.292 286 T C 0.546 175.363 174.700 0.195 0.000 1.113 286 T CA -0.517 61.655 62.100 0.121 0.000 1.008 286 T CB 1.023 69.926 68.868 0.059 0.000 1.259 286 T HN 0.340 nan 8.240 nan 0.000 0.520 287 R N 0.277 120.861 120.500 0.140 0.000 2.096 287 R HA -0.014 4.329 4.340 0.005 0.000 0.235 287 R C 2.299 178.691 176.300 0.153 0.000 1.127 287 R CA 1.596 57.795 56.100 0.164 0.000 0.968 287 R CB -0.827 29.525 30.300 0.088 0.000 0.861 287 R HN 0.793 nan 8.270 nan 0.000 0.440 288 G N 0.203 109.051 108.800 0.079 0.000 2.470 288 G HA2 -0.232 3.731 3.960 0.005 0.000 0.220 288 G HA3 -0.232 3.731 3.960 0.005 0.000 0.220 288 G C 1.323 176.215 174.900 -0.013 0.000 1.121 288 G CA 0.753 45.874 45.100 0.036 0.000 0.766 288 G HN 0.407 nan 8.290 nan 0.000 0.553 289 A N -0.373 122.417 122.820 -0.050 0.000 2.167 289 A HA 0.458 4.781 4.320 0.005 0.000 0.214 289 A C 0.433 177.688 177.584 -0.549 0.000 1.151 289 A CA 0.122 51.986 52.037 -0.288 0.000 0.735 289 A CB -0.075 18.707 19.000 -0.364 0.000 0.802 289 A HN 0.230 nan 8.150 nan 0.000 0.467 290 F N 0.191 120.141 119.950 0.000 0.000 2.531 290 F HA 0.335 4.865 4.527 0.005 0.000 0.333 290 F C -2.686 173.138 175.800 0.040 0.000 1.292 290 F CA -2.828 55.174 58.000 0.003 0.000 1.184 290 F CB 0.910 39.907 39.000 -0.004 0.000 1.426 290 F HN -0.058 nan 8.300 nan 0.000 0.559 291 P HA -0.127 nan 4.420 nan 0.000 0.266 291 P C 1.021 178.427 177.300 0.176 0.000 1.195 291 P CA -0.012 63.166 63.100 0.130 0.000 0.768 291 P CB 0.747 32.480 31.700 0.055 0.000 0.838 292 W N 4.152 125.477 121.300 0.042 0.000 2.342 292 W HA -0.279 4.384 4.660 0.004 0.000 0.297 292 W C 1.579 178.122 176.519 0.041 0.000 1.213 292 W CA 1.814 59.180 57.345 0.035 0.000 1.251 292 W CB -0.432 29.032 29.460 0.006 0.000 1.136 292 W HN 0.414 nan 8.180 nan 0.000 0.526 293 A N 0.998 123.785 122.820 -0.055 0.000 1.940 293 A HA -0.232 4.090 4.320 0.005 0.000 0.219 293 A C 2.079 179.544 177.584 -0.198 0.000 1.176 293 A CA 1.803 53.754 52.037 -0.142 0.000 0.631 293 A CB -0.870 18.120 19.000 -0.017 0.000 0.814 293 A HN 0.356 nan 8.150 nan 0.000 0.446 294 R N -0.923 119.498 120.500 -0.131 0.000 2.075 294 R HA -0.016 4.327 4.340 0.005 0.000 0.226 294 R C 2.072 178.296 176.300 -0.128 0.000 1.114 294 R CA 1.272 57.312 56.100 -0.098 0.000 0.972 294 R CB -0.428 29.844 30.300 -0.047 0.000 0.869 294 R HN 0.417 nan 8.270 nan 0.000 0.437 295 V N 0.980 120.782 119.914 -0.188 0.000 2.407 295 V HA -0.196 3.927 4.120 0.005 0.000 0.248 295 V C 2.161 178.099 176.094 -0.260 0.000 1.055 295 V CA 1.962 64.147 62.300 -0.190 0.000 1.049 295 V CB -0.549 31.156 31.823 -0.197 0.000 0.662 295 V HN 0.353 nan 8.190 nan 0.000 0.455 296 A N -1.145 121.246 122.820 -0.715 0.000 2.238 296 A HA 0.032 4.354 4.320 0.005 0.000 0.208 296 A C 1.102 178.531 177.584 -0.258 0.000 1.177 296 A CA -0.024 51.617 52.037 -0.659 0.000 0.804 296 A CB -0.449 17.920 19.000 -1.052 0.000 0.823 296 A HN 0.621 nan 8.150 nan 0.000 0.482 297 Q N -0.546 119.179 119.800 -0.126 0.000 2.239 297 Q HA 0.314 4.657 4.340 0.005 0.000 0.286 297 Q C 1.151 177.195 176.000 0.073 0.000 1.102 297 Q CA 0.717 56.502 55.803 -0.029 0.000 0.936 297 Q CB 0.163 28.894 28.738 -0.013 0.000 1.127 297 Q HN 0.753 nan 8.270 nan 0.000 0.380 298 G N 2.489 111.300 108.800 0.019 0.000 2.184 298 G HA2 -0.284 3.678 3.960 0.005 0.000 0.264 298 G HA3 -0.284 3.678 3.960 0.005 0.000 0.264 298 G C -0.306 174.573 174.900 -0.035 0.000 0.975 298 G CA 0.190 45.318 45.100 0.046 0.000 0.642 298 G HN 0.498 nan 8.290 nan 0.000 0.536 299 L N 1.953 123.058 121.223 -0.196 0.000 2.276 299 L HA 0.762 5.105 4.340 0.005 0.000 0.286 299 L C 0.178 176.842 176.870 -0.344 0.000 1.061 299 L CA -0.142 54.378 54.840 -0.533 0.000 0.807 299 L CB 1.504 43.075 42.059 -0.813 0.000 1.177 299 L HN 0.042 nan 8.230 nan 0.000 0.429 300 T N 5.527 119.875 114.554 -0.343 0.000 2.743 300 T HA 0.773 5.126 4.350 0.005 0.000 0.292 300 T C -0.346 174.191 174.700 -0.273 0.000 0.972 300 T CA -0.223 61.722 62.100 -0.257 0.000 0.967 300 T CB 0.880 69.617 68.868 -0.219 0.000 0.926 300 T HN 0.822 nan 8.240 nan 0.000 0.459 301 A N 4.322 127.020 122.820 -0.204 0.000 2.356 301 A HA 0.847 5.170 4.320 0.005 0.000 0.310 301 A C -0.675 176.844 177.584 -0.109 0.000 1.075 301 A CA -0.762 51.187 52.037 -0.146 0.000 0.746 301 A CB 0.777 19.733 19.000 -0.074 0.000 1.221 301 A HN 0.848 nan 8.150 nan 0.000 0.443 302 I N 2.251 122.782 120.570 -0.065 0.000 2.436 302 I HA 0.504 4.677 4.170 0.005 0.000 0.289 302 I C -0.968 175.197 176.117 0.079 0.000 1.010 302 I CA -0.949 60.360 61.300 0.015 0.000 1.098 302 I CB 2.106 40.113 38.000 0.012 0.000 1.266 302 I HN 0.277 nan 8.210 nan 0.000 0.434 303 V N 5.122 125.096 119.914 0.099 0.000 2.443 303 V HA 0.758 4.881 4.120 0.005 0.000 0.293 303 V C -0.180 176.045 176.094 0.218 0.000 1.021 303 V CA -0.441 61.910 62.300 0.085 0.000 0.848 303 V CB 1.607 33.368 31.823 -0.104 0.000 0.998 303 V HN 0.841 nan 8.190 nan 0.000 0.424 304 A N 4.788 127.753 122.820 0.241 0.000 2.356 304 A HA 0.912 5.235 4.320 0.005 0.000 0.310 304 A C -1.017 176.691 177.584 0.206 0.000 1.075 304 A CA -0.541 51.678 52.037 0.303 0.000 0.746 304 A CB 1.826 20.971 19.000 0.242 0.000 1.221 304 A HN 0.616 nan 8.150 nan 0.000 0.443 305 V N 2.003 122.050 119.914 0.222 0.000 2.667 305 V HA 0.836 4.958 4.120 0.005 0.000 0.308 305 V C 0.202 176.353 176.094 0.095 0.000 1.048 305 V CA 0.002 62.363 62.300 0.102 0.000 0.928 305 V CB 1.888 33.733 31.823 0.037 0.000 1.004 305 V HN 1.293 nan 8.190 nan 0.000 0.444 306 S N 2.020 117.767 115.700 0.077 0.000 2.550 306 S HA 0.991 5.464 4.470 0.005 0.000 0.270 306 S C -0.524 174.121 174.600 0.074 0.000 1.145 306 S CA -0.027 58.245 58.200 0.120 0.000 0.852 306 S CB 2.153 65.478 63.200 0.208 0.000 1.119 306 S HN 1.737 nan 8.310 nan 0.000 0.465 307 G N 0.506 109.355 108.800 0.082 0.000 2.320 307 G HA2 0.560 4.523 3.960 0.005 0.000 0.296 307 G HA3 0.560 4.523 3.960 0.005 0.000 0.296 307 G C -3.669 171.255 174.900 0.040 0.000 1.306 307 G CA -0.806 44.316 45.100 0.037 0.000 0.836 307 G HN 0.644 nan 8.290 nan 0.000 0.517 308 P HA 0.116 nan 4.420 nan 0.000 0.263 308 P C 0.775 178.094 177.300 0.032 0.000 1.175 308 P CA -0.160 62.949 63.100 0.014 0.000 0.761 308 P CB 0.583 32.278 31.700 -0.008 0.000 0.794 309 R N 3.785 124.315 120.500 0.050 0.000 2.127 309 R HA -0.166 4.177 4.340 0.005 0.000 0.238 309 R C 2.223 178.557 176.300 0.055 0.000 1.134 309 R CA 1.536 57.678 56.100 0.071 0.000 0.975 309 R CB -0.570 29.778 30.300 0.080 0.000 0.865 309 R HN 0.594 nan 8.270 nan 0.000 0.447 310 R N 0.930 121.449 120.500 0.031 0.000 2.105 310 R HA -0.164 4.179 4.340 0.005 0.000 0.239 310 R C 1.514 177.820 176.300 0.010 0.000 1.135 310 R CA 1.768 57.881 56.100 0.021 0.000 0.967 310 R CB -0.485 29.819 30.300 0.008 0.000 0.861 310 R HN 0.359 nan 8.270 nan 0.000 0.442 311 Q N 0.089 119.887 119.800 -0.004 0.000 2.280 311 Q HA 0.225 4.568 4.340 0.005 0.000 0.201 311 Q C -0.085 175.887 176.000 -0.046 0.000 0.890 311 Q CA -0.357 55.432 55.803 -0.024 0.000 0.947 311 Q CB 0.292 29.007 28.738 -0.038 0.000 1.081 311 Q HN 0.164 nan 8.270 nan 0.000 0.502 312 M N 1.824 121.400 119.600 -0.040 0.000 2.238 312 M HA 0.445 4.928 4.480 0.005 0.000 0.347 312 M C -0.240 175.947 176.300 -0.189 0.000 1.173 312 M CA -0.027 55.190 55.300 -0.137 0.000 1.147 312 M CB 0.855 33.451 32.600 -0.007 0.000 1.547 312 M HN 0.277 nan 8.290 nan 0.000 0.455 313 A N 3.701 126.241 122.820 -0.466 0.000 2.547 313 A HA 0.850 5.173 4.320 0.005 0.000 0.297 313 A C -1.631 175.596 177.584 -0.595 0.000 1.056 313 A CA -0.638 51.208 52.037 -0.319 0.000 0.688 313 A CB 1.228 20.147 19.000 -0.134 0.000 1.282 313 A HN 0.627 nan 8.150 nan 0.000 0.400 314 F N 0.327 120.277 119.950 0.000 0.000 2.611 314 F HA 0.739 5.270 4.527 0.005 0.000 0.324 314 F C 0.644 176.446 175.800 0.003 0.000 1.061 314 F CA -0.530 57.469 58.000 -0.001 0.000 0.954 314 F CB 2.405 41.407 39.000 0.002 0.000 1.301 314 F HN 0.717 nan 8.300 nan 0.000 0.482 315 A N 1.501 124.444 122.820 0.205 0.000 2.341 315 A HA 0.644 4.967 4.320 0.005 0.000 0.326 315 A C 0.142 177.784 177.584 0.097 0.000 1.402 315 A CA -0.065 52.040 52.037 0.113 0.000 0.957 315 A CB -0.551 18.494 19.000 0.075 0.000 1.151 315 A HN 1.574 nan 8.150 nan 0.000 0.533 316 G N 4.792 113.637 108.800 0.075 0.000 3.153 316 G HA2 -0.085 3.878 3.960 0.005 0.000 0.686 316 G HA3 -0.085 3.878 3.960 0.005 0.000 0.686 316 G C -1.171 173.748 174.900 0.032 0.000 0.995 316 G CA -0.340 44.786 45.100 0.043 0.000 0.783 316 G HN 0.512 nan 8.290 nan 0.000 0.551 317 P HA -0.184 nan 4.420 nan 0.000 0.219 317 P C 1.397 178.665 177.300 -0.053 0.000 1.151 317 P CA 2.098 65.191 63.100 -0.012 0.000 0.850 317 P CB -0.415 31.271 31.700 -0.023 0.000 0.784 318 T N -1.577 112.943 114.554 -0.057 0.000 2.794 318 T HA 0.296 4.649 4.350 0.005 0.000 0.296 318 T C 0.579 175.180 174.700 -0.166 0.000 0.949 318 T CA -0.824 61.219 62.100 -0.094 0.000 1.101 318 T CB 0.660 69.494 68.868 -0.057 0.000 0.905 318 T HN -0.054 nan 8.240 nan 0.000 0.516 319 K N 2.625 122.809 120.400 -0.359 0.000 3.025 319 K HA 0.159 4.482 4.320 0.005 0.000 0.260 319 K C 0.864 177.268 176.600 -0.327 0.000 1.023 319 K CA 0.243 56.022 56.287 -0.845 0.000 1.194 319 K CB -0.464 31.224 32.500 -1.353 0.000 1.094 319 K HN 0.775 nan 8.250 nan 0.000 0.460 320 E N 0.114 120.271 120.200 -0.070 0.000 2.371 320 E HA 0.043 4.396 4.350 0.005 0.000 0.194 320 E C -0.154 176.513 176.600 0.112 0.000 1.012 320 E CA 0.210 56.619 56.400 0.015 0.000 0.860 320 E CB 0.215 29.907 29.700 -0.013 0.000 0.811 320 E HN 0.293 nan 8.360 nan 0.000 0.502 321 L N 1.776 123.132 121.223 0.222 0.000 2.404 321 L HA 0.295 4.638 4.340 0.005 0.000 0.272 321 L C -1.244 175.784 176.870 0.264 0.000 0.980 321 L CA -0.881 54.086 54.840 0.212 0.000 0.836 321 L CB 1.565 43.700 42.059 0.127 0.000 1.238 321 L HN -0.019 nan 8.230 nan 0.000 0.408 322 L N 5.001 126.298 121.223 0.125 0.000 2.367 322 L HA 0.580 4.922 4.340 0.005 0.000 0.275 322 L C 0.122 176.918 176.870 -0.123 0.000 1.129 322 L CA 0.502 55.234 54.840 -0.179 0.000 0.839 322 L CB 1.324 43.111 42.059 -0.455 0.000 1.133 322 L HN 0.695 nan 8.230 nan 0.000 0.453 323 A N 7.184 129.885 122.820 -0.198 0.000 3.216 323 A HA 0.493 4.816 4.320 0.005 0.000 0.321 323 A C -0.614 176.900 177.584 -0.116 0.000 1.042 323 A CA -0.385 51.593 52.037 -0.098 0.000 0.838 323 A CB -0.344 18.637 19.000 -0.032 0.000 1.136 323 A HN 0.579 nan 8.150 nan 0.000 0.483 324 I N 2.928 123.431 120.570 -0.112 0.000 2.321 324 I HA 0.304 4.476 4.170 0.005 0.000 0.291 324 I C -2.002 174.125 176.117 0.017 0.000 0.998 324 I CA -2.144 59.127 61.300 -0.049 0.000 1.227 324 I CB 1.887 39.868 38.000 -0.032 0.000 1.368 324 I HN 0.347 nan 8.210 nan 0.000 0.466 325 P HA 0.102 nan 4.420 nan 0.000 0.271 325 P C 0.772 178.153 177.300 0.136 0.000 1.220 325 P CA 0.437 63.575 63.100 0.064 0.000 0.768 325 P CB 1.088 32.824 31.700 0.061 0.000 0.848 326 G N 2.294 111.125 108.800 0.052 0.000 2.253 326 G HA2 -0.345 3.618 3.960 0.005 0.000 0.251 326 G HA3 -0.345 3.618 3.960 0.005 0.000 0.251 326 G C 0.633 175.309 174.900 -0.373 0.000 0.998 326 G CA 0.330 45.431 45.100 0.002 0.000 0.621 326 G HN 0.550 nan 8.290 nan 0.000 0.524 327 L N 1.247 122.296 121.223 -0.291 0.000 2.027 327 L HA 0.243 4.586 4.340 0.005 0.000 0.206 327 L C 2.493 179.147 176.870 -0.360 0.000 1.074 327 L CA 3.060 57.619 54.840 -0.468 0.000 0.745 327 L CB -0.589 41.418 42.059 -0.088 0.000 0.898 327 L HN 0.503 nan 8.230 nan 0.000 0.433 328 E N -0.750 119.332 120.200 -0.197 0.000 2.049 328 E HA -0.277 4.076 4.350 0.005 0.000 0.198 328 E C 1.995 178.483 176.600 -0.186 0.000 1.007 328 E CA 1.583 57.896 56.400 -0.146 0.000 0.809 328 E CB -0.060 29.583 29.700 -0.095 0.000 0.749 328 E HN 0.488 nan 8.360 nan 0.000 0.450 329 E N -0.002 120.072 120.200 -0.210 0.000 2.072 329 E HA -0.154 4.199 4.350 0.005 0.000 0.191 329 E C 1.919 178.350 176.600 -0.283 0.000 0.985 329 E CA 0.985 57.264 56.400 -0.201 0.000 0.801 329 E CB -0.282 29.326 29.700 -0.152 0.000 0.750 329 E HN 0.379 nan 8.360 nan 0.000 0.452 330 A N 1.111 123.633 122.820 -0.496 0.000 1.877 330 A HA -0.165 4.158 4.320 0.005 0.000 0.216 330 A C 2.351 179.702 177.584 -0.388 0.000 1.186 330 A CA 1.252 52.892 52.037 -0.662 0.000 0.620 330 A CB -0.676 17.296 19.000 -1.714 0.000 0.822 330 A HN 0.191 nan 8.150 nan 0.000 0.443 331 I N -1.136 119.270 120.570 -0.273 0.000 2.142 331 I HA -0.272 3.901 4.170 0.005 0.000 0.240 331 I C 2.745 178.766 176.117 -0.161 0.000 1.078 331 I CA 1.735 62.998 61.300 -0.061 0.000 1.343 331 I CB -0.374 37.639 38.000 0.023 0.000 1.046 331 I HN 0.364 nan 8.210 nan 0.000 0.405 332 R N 1.399 121.807 120.500 -0.154 0.000 2.094 332 R HA -0.241 4.102 4.340 0.005 0.000 0.239 332 R C 2.309 178.515 176.300 -0.156 0.000 1.137 332 R CA 1.938 57.958 56.100 -0.132 0.000 0.943 332 R CB -0.132 30.102 30.300 -0.111 0.000 0.850 332 R HN 0.268 nan 8.270 nan 0.000 0.433 333 K N -0.099 120.197 120.400 -0.174 0.000 2.097 333 K HA -0.234 4.089 4.320 0.005 0.000 0.206 333 K C 2.207 178.680 176.600 -0.212 0.000 1.049 333 K CA 1.834 58.024 56.287 -0.161 0.000 0.933 333 K CB -0.103 32.313 32.500 -0.141 0.000 0.717 333 K HN 0.151 nan 8.250 nan 0.000 0.442 334 Q N 0.939 120.549 119.800 -0.317 0.000 2.046 334 Q HA -0.080 4.263 4.340 0.005 0.000 0.200 334 Q C 1.699 177.396 176.000 -0.504 0.000 0.975 334 Q CA 1.491 57.008 55.803 -0.476 0.000 0.836 334 Q CB 0.033 28.252 28.738 -0.864 0.000 0.896 334 Q HN 0.274 nan 8.270 nan 0.000 0.428 335 L N -0.223 120.693 121.223 -0.512 0.000 2.307 335 L HA 0.026 4.369 4.340 0.005 0.000 0.211 335 L C 2.553 179.253 176.870 -0.284 0.000 1.099 335 L CA 0.695 55.153 54.840 -0.637 0.000 0.816 335 L CB -0.407 41.200 42.059 -0.753 0.000 0.952 335 L HN 0.391 nan 8.230 nan 0.000 0.455 336 Q N 0.901 120.641 119.800 -0.099 0.000 2.030 336 Q HA -0.169 4.174 4.340 0.005 0.000 0.204 336 Q C -0.593 175.425 176.000 0.031 0.000 0.986 336 Q CA 2.107 57.936 55.803 0.044 0.000 0.843 336 Q CB -0.568 28.167 28.738 -0.006 0.000 0.904 336 Q HN 0.281 nan 8.270 nan 0.000 0.420 337 P HA -0.168 nan 4.420 nan 0.000 0.217 337 P C 1.170 178.464 177.300 -0.010 0.000 1.150 337 P CA 1.226 64.312 63.100 -0.024 0.000 0.832 337 P CB -0.139 31.530 31.700 -0.051 0.000 0.787 338 L N -2.282 118.903 121.223 -0.064 0.000 2.046 338 L HA -0.162 4.181 4.340 0.005 0.000 0.208 338 L C 2.706 179.611 176.870 0.058 0.000 1.077 338 L CA 1.436 56.260 54.840 -0.027 0.000 0.747 338 L CB -1.196 40.824 42.059 -0.065 0.000 0.896 338 L HN -0.151 nan 8.230 nan 0.000 0.432 339 F N 0.400 120.383 119.950 0.054 0.000 2.095 339 F HA -0.228 4.302 4.527 0.005 0.000 0.298 339 F C 2.405 178.207 175.800 0.004 0.000 1.104 339 F CA 1.426 59.467 58.000 0.069 0.000 1.232 339 F CB -0.575 38.436 39.000 0.019 0.000 0.987 339 F HN -0.075 nan 8.300 nan 0.000 0.475 340 I N -0.263 120.415 120.570 0.180 0.000 2.163 340 I HA -0.302 3.870 4.170 0.005 0.000 0.243 340 I C 2.263 178.416 176.117 0.059 0.000 1.085 340 I CA 1.538 62.883 61.300 0.075 0.000 1.347 340 I CB -0.527 37.493 38.000 0.034 0.000 1.044 340 I HN 0.170 nan 8.210 nan 0.000 0.408 341 E N 0.717 120.953 120.200 0.059 0.000 2.038 341 E HA -0.251 4.102 4.350 0.005 0.000 0.195 341 E C 2.167 178.802 176.600 0.058 0.000 1.000 341 E CA 1.810 58.238 56.400 0.045 0.000 0.803 341 E CB -0.241 29.480 29.700 0.036 0.000 0.750 341 E HN 0.513 nan 8.360 nan 0.000 0.448 342 L N -1.203 120.068 121.223 0.080 0.000 2.179 342 L HA 0.024 4.367 4.340 0.005 0.000 0.208 342 L C 1.955 178.884 176.870 0.099 0.000 1.096 342 L CA 1.316 56.208 54.840 0.087 0.000 0.779 342 L CB -0.340 41.764 42.059 0.076 0.000 0.922 342 L HN -0.005 nan 8.230 nan 0.000 0.443 343 L N -0.624 120.645 121.223 0.076 0.000 2.240 343 L HA 0.039 4.382 4.340 0.005 0.000 0.211 343 L C 2.805 179.695 176.870 0.033 0.000 1.106 343 L CA 0.564 55.420 54.840 0.027 0.000 0.793 343 L CB -0.428 41.610 42.059 -0.035 0.000 0.927 343 L HN 0.261 nan 8.230 nan 0.000 0.446 344 R N 0.721 121.238 120.500 0.029 0.000 2.136 344 R HA -0.209 4.134 4.340 0.005 0.000 0.242 344 R C 0.907 177.220 176.300 0.022 0.000 1.131 344 R CA 1.729 57.839 56.100 0.015 0.000 0.937 344 R CB -0.290 30.020 30.300 0.016 0.000 0.863 344 R HN 0.429 nan 8.270 nan 0.000 0.435 345 E N -0.070 120.154 120.200 0.040 0.000 2.609 345 E HA 0.071 4.424 4.350 0.005 0.000 0.208 345 E C -0.516 176.105 176.600 0.035 0.000 1.013 345 E CA -0.177 56.239 56.400 0.027 0.000 1.093 345 E CB 0.369 30.077 29.700 0.014 0.000 1.129 345 E HN 0.278 nan 8.360 nan 0.000 0.450 346 H N 1.638 120.684 119.070 -0.041 0.000 2.502 346 H HA 0.121 4.680 4.556 0.005 0.000 0.327 346 H C -1.575 173.713 175.328 -0.067 0.000 1.099 346 H CA -2.011 54.003 56.048 -0.057 0.000 1.323 346 H CB 1.686 31.396 29.762 -0.088 0.000 1.450 346 H HN -0.039 nan 8.280 nan 0.000 0.502 347 P HA -0.166 nan 4.420 nan 0.000 0.218 347 P C 1.479 178.795 177.300 0.027 0.000 1.148 347 P CA 0.609 63.657 63.100 -0.088 0.000 0.822 347 P CB 0.378 32.007 31.700 -0.118 0.000 0.784 348 V N 0.005 120.020 119.914 0.169 0.000 2.809 348 V HA -0.135 3.988 4.120 0.005 0.000 0.256 348 V C 2.147 178.149 176.094 -0.153 0.000 1.080 348 V CA 2.282 64.585 62.300 0.005 0.000 1.102 348 V CB -1.411 30.324 31.823 -0.147 0.000 0.705 348 V HN 0.144 nan 8.190 nan 0.000 0.475 349 T N 1.033 115.531 114.554 -0.092 0.000 2.746 349 T HA -0.090 4.263 4.350 0.005 0.000 0.267 349 T C -0.169 174.456 174.700 -0.125 0.000 1.039 349 T CA 1.901 63.905 62.100 -0.160 0.000 1.142 349 T CB -1.189 67.622 68.868 -0.096 0.000 0.866 349 T HN 0.488 nan 8.240 nan 0.000 0.444 350 P HA -0.039 nan 4.420 nan 0.000 0.215 350 P C 1.559 178.823 177.300 -0.059 0.000 1.153 350 P CA 1.305 64.374 63.100 -0.051 0.000 0.853 350 P CB -0.232 31.449 31.700 -0.031 0.000 0.788 351 A N -0.546 122.226 122.820 -0.080 0.000 1.908 351 A HA -0.180 4.143 4.320 0.005 0.000 0.218 351 A C 2.250 179.765 177.584 -0.114 0.000 1.181 351 A CA 1.509 53.494 52.037 -0.085 0.000 0.627 351 A CB -1.650 17.296 19.000 -0.089 0.000 0.818 351 A HN 0.111 nan 8.150 nan 0.000 0.445 352 L N -0.802 120.300 121.223 -0.202 0.000 2.056 352 L HA -0.154 4.189 4.340 0.005 0.000 0.207 352 L C 2.544 179.401 176.870 -0.022 0.000 1.078 352 L CA 1.059 55.768 54.840 -0.219 0.000 0.749 352 L CB -0.557 41.243 42.059 -0.431 0.000 0.901 352 L HN 0.382 nan 8.230 nan 0.000 0.433 353 L N -0.320 120.897 121.223 -0.010 0.000 2.141 353 L HA -0.118 4.224 4.340 0.005 0.000 0.209 353 L C 2.725 179.690 176.870 0.159 0.000 1.094 353 L CA 0.846 55.780 54.840 0.156 0.000 0.763 353 L CB -0.655 41.440 42.059 0.060 0.000 0.908 353 L HN 0.214 nan 8.230 nan 0.000 0.437 354 A N -0.017 122.832 122.820 0.049 0.000 2.178 354 A HA -0.135 4.188 4.320 0.005 0.000 0.218 354 A C 2.183 179.766 177.584 -0.003 0.000 1.157 354 A CA 0.978 53.023 52.037 0.013 0.000 0.689 354 A CB -0.452 18.543 19.000 -0.009 0.000 0.787 354 A HN 0.358 nan 8.150 nan 0.000 0.465 355 R N -0.038 120.478 120.500 0.026 0.000 2.310 355 R HA 0.021 4.364 4.340 0.005 0.000 0.202 355 R C 0.876 177.113 176.300 -0.105 0.000 0.933 355 R CA -0.124 55.969 56.100 -0.012 0.000 1.054 355 R CB -0.051 30.260 30.300 0.019 0.000 0.985 355 R HN 0.629 nan 8.270 nan 0.000 0.489 356 R N 0.895 121.270 120.500 -0.209 0.000 2.861 356 R HA 0.064 4.407 4.340 0.005 0.000 0.268 356 R C -0.231 175.851 176.300 -0.362 0.000 1.027 356 R CA 0.715 56.447 56.100 -0.612 0.000 1.163 356 R CB 0.490 30.361 30.300 -0.714 0.000 1.060 356 R HN -0.212 nan 8.270 nan 0.000 0.483 357 T N 0.000 114.321 114.554 -0.388 0.000 3.816 357 T HA 0.000 4.353 4.350 0.005 0.000 0.228 357 T CA 0.000 61.969 62.100 -0.218 0.000 1.349 357 T CB 0.000 68.772 68.868 -0.160 0.000 0.612 357 T HN 0.000 nan 8.240 nan 0.000 0.658