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 3nxl_1_C DATA FIRST_RESID 10 DATA SEQUENCE GTPRVTRXQV IPVAGRDSXL LNLCGAHAPY FTRNLVILDD SSGHTGVGEV DATA SEQUENCE PGGEGIRHAL ERXTDLVVGQ SIGRYQATLN AVRAALSXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXRL DNVITAIEAA LLDLLGQHLD VPVAALLGEG DATA SEQUENCE QQRDAVPXLA YLFYIGDRGR TDLPYRDEAQ ARTPWFRLRN EEALTPAAIA DATA SEQUENCE RQAEAAVDRY GFADFKLKGG VXAGADEXEA IAAIKACFPD ARATLDPNGA DATA SEQUENCE WSLDEAVALC RGQGHLLAYA EDPCGPEGGY SGREVXAEFR RATGIPTATN DATA SEQUENCE XIATDWRQXD HAVRLQAVDI PLADPHFWTX QGSVRLAQLC RDWGLTWGSH DATA SEQUENCE SNNHFDVSLA XFTHAAAAAP GTITAIDTHW IWQEGDARLT REPLKIVGGQ DATA SEQUENCE VAVPERPGLG IELDXAQVEA AHALYKEVGG TARDDAVAXR YLVPGWTYDP DATA SEQUENCE KRPSFG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.893 174.900 -0.012 0.000 0.946 10 G CA 0.000 45.109 45.100 0.015 0.000 0.502 11 T N 4.129 118.652 114.554 -0.051 0.000 2.851 11 T HA 0.491 4.841 4.350 0.000 0.000 0.298 11 T C -2.376 172.193 174.700 -0.218 0.000 0.977 11 T CA -0.532 61.450 62.100 -0.195 0.000 1.126 11 T CB 1.733 70.541 68.868 -0.100 0.000 0.916 11 T HN -0.009 nan 8.240 nan 0.000 0.529 12 P HA 0.323 nan 4.420 nan 0.000 0.269 12 P C -0.224 177.001 177.300 -0.125 0.000 1.209 12 P CA -0.415 62.565 63.100 -0.201 0.000 0.776 12 P CB 0.584 32.155 31.700 -0.215 0.000 0.876 13 R N 1.051 121.502 120.500 -0.083 0.000 2.604 13 R HA 0.462 4.802 4.340 0.000 0.000 0.287 13 R C -0.739 175.535 176.300 -0.044 0.000 0.970 13 R CA -0.941 55.127 56.100 -0.054 0.000 0.946 13 R CB 0.904 31.179 30.300 -0.042 0.000 1.127 13 R HN 0.186 nan 8.270 nan 0.000 0.473 14 V N 2.363 122.258 119.914 -0.031 0.000 2.585 14 V HA 0.007 4.127 4.120 0.000 0.000 0.296 14 V C 1.130 177.209 176.094 -0.025 0.000 1.035 14 V CA 0.896 63.181 62.300 -0.025 0.000 1.084 14 V CB 1.145 32.958 31.823 -0.017 0.000 0.953 14 V HN 1.085 nan 8.190 nan 0.000 0.483 15 T N 2.172 116.711 114.554 -0.025 0.000 2.971 15 T HA 0.314 4.664 4.350 0.000 0.000 0.252 15 T C 0.594 175.281 174.700 -0.023 0.000 1.022 15 T CA -0.096 61.989 62.100 -0.025 0.000 0.980 15 T CB 0.520 69.371 68.868 -0.028 0.000 1.044 15 T HN 0.550 nan 8.240 nan 0.000 0.501 19 V N 3.185 123.044 119.914 -0.092 0.000 2.384 19 V HA 0.589 4.709 4.120 0.000 0.000 0.287 19 V C -0.483 175.515 176.094 -0.161 0.000 1.020 19 V CA -0.353 61.884 62.300 -0.105 0.000 0.850 19 V CB 1.169 32.947 31.823 -0.075 0.000 0.987 19 V HN 0.590 nan 8.190 nan 0.000 0.436 20 I N 7.062 127.514 120.570 -0.196 0.000 2.468 20 I HA 0.392 4.562 4.170 0.000 0.000 0.284 20 I C -2.678 173.282 176.117 -0.261 0.000 1.038 20 I CA -1.993 59.135 61.300 -0.287 0.000 1.083 20 I CB 2.616 40.427 38.000 -0.317 0.000 1.223 20 I HN 0.416 nan 8.210 nan 0.000 0.443 21 P HA 0.239 nan 4.420 nan 0.000 0.275 21 P C -0.825 176.244 177.300 -0.386 0.000 1.227 21 P CA -0.251 62.508 63.100 -0.569 0.000 0.781 21 P CB 1.136 32.042 31.700 -1.323 0.000 0.906 22 V N -0.855 118.873 119.914 -0.310 0.000 3.007 22 V HA 0.965 5.085 4.120 0.000 0.000 0.311 22 V C -0.869 175.253 176.094 0.048 0.000 1.120 22 V CA -1.430 60.792 62.300 -0.129 0.000 0.980 22 V CB 1.712 33.330 31.823 -0.343 0.000 1.033 22 V HN 0.651 nan 8.190 nan 0.000 0.429 23 A N 1.224 124.104 122.820 0.100 0.000 2.413 23 A HA 1.081 5.401 4.320 0.000 0.000 0.307 23 A C -0.003 177.626 177.584 0.076 0.000 1.087 23 A CA -0.183 51.883 52.037 0.047 0.000 0.750 23 A CB 1.798 20.797 19.000 -0.003 0.000 1.296 23 A HN 2.154 nan 8.150 nan 0.000 0.423 24 G N 0.085 108.671 108.800 -0.357 0.000 2.694 24 G HA2 0.600 4.560 3.960 0.000 0.000 0.290 24 G HA3 0.600 4.560 3.960 0.000 0.000 0.290 24 G C -1.018 173.897 174.900 0.025 0.000 1.386 24 G CA -0.906 44.077 45.100 -0.196 0.000 0.872 24 G HN 0.761 nan 8.290 nan 0.000 0.475 25 R N 0.052 120.652 120.500 0.166 0.000 2.500 25 R HA 0.538 4.878 4.340 0.000 0.000 0.275 25 R C -1.240 175.148 176.300 0.146 0.000 1.051 25 R CA -0.508 55.619 56.100 0.046 0.000 1.088 25 R CB 1.401 31.679 30.300 -0.037 0.000 1.063 25 R HN 0.520 nan 8.270 nan 0.000 0.511 26 D N -0.559 119.862 120.400 0.035 0.000 2.570 26 D HA 0.291 4.931 4.640 0.000 0.000 0.244 26 D C -0.773 175.540 176.300 0.021 0.000 1.178 26 D CA -0.407 53.619 54.000 0.043 0.000 0.881 26 D CB 2.024 42.876 40.800 0.087 0.000 1.453 26 D HN 0.314 nan 8.370 nan 0.000 0.447 30 L N 2.753 123.896 121.223 -0.134 0.000 2.357 30 L HA 0.617 4.957 4.340 0.000 0.000 0.273 30 L C -0.174 176.753 176.870 0.096 0.000 1.080 30 L CA -0.334 54.495 54.840 -0.019 0.000 0.803 30 L CB 1.601 43.701 42.059 0.068 0.000 1.174 30 L HN 0.848 nan 8.230 nan 0.000 0.443 31 N N 0.367 119.099 118.700 0.054 0.000 3.277 31 N HA 0.228 4.968 4.740 0.000 0.000 0.278 31 N C 0.149 175.724 175.510 0.108 0.000 1.544 31 N CA -0.969 52.150 53.050 0.116 0.000 0.869 31 N CB 0.770 39.366 38.487 0.181 0.000 1.584 31 N HN 0.404 nan 8.380 nan 0.000 0.564 32 L N -0.482 120.833 121.223 0.154 0.000 2.129 32 L HA -0.125 4.215 4.340 0.000 0.000 0.212 32 L C 0.701 177.823 176.870 0.419 0.000 1.087 32 L CA 1.391 56.377 54.840 0.243 0.000 0.757 32 L CB -0.347 41.851 42.059 0.230 0.000 0.896 32 L HN 0.754 nan 8.230 nan 0.000 0.434 33 C N -0.604 118.870 119.300 0.290 0.000 2.697 33 C HA 0.431 4.891 4.460 0.000 0.000 0.267 33 C C 1.394 176.477 174.990 0.155 0.000 1.278 33 C CA 0.145 59.336 59.018 0.288 0.000 1.708 33 C CB -0.920 26.845 27.740 0.042 0.000 1.860 33 C HN 0.841 nan 8.230 nan 0.000 0.589 34 G N 0.401 109.119 108.800 -0.137 0.000 2.246 34 G HA2 0.362 4.322 3.960 0.000 0.000 0.196 34 G HA3 0.362 4.322 3.960 0.000 0.000 0.196 34 G C -0.930 173.753 174.900 -0.361 0.000 1.180 34 G CA 0.202 44.904 45.100 -0.664 0.000 1.291 34 G HN 1.031 nan 8.290 nan 0.000 0.508 35 A N -0.370 122.300 122.820 -0.250 0.000 2.398 35 A HA 0.768 5.088 4.320 0.000 0.000 0.301 35 A C -0.344 177.263 177.584 0.037 0.000 1.041 35 A CA -0.304 51.661 52.037 -0.120 0.000 0.711 35 A CB 0.593 19.488 19.000 -0.175 0.000 1.240 35 A HN 0.910 nan 8.150 nan 0.000 0.420 36 H N 1.112 120.102 119.070 -0.133 0.000 3.064 36 H HA 0.211 4.767 4.556 0.000 0.000 0.329 36 H C 1.110 176.457 175.328 0.032 0.000 1.020 36 H CA 0.564 56.556 56.048 -0.092 0.000 1.402 36 H CB 0.887 30.531 29.762 -0.196 0.000 1.379 36 H HN 0.868 nan 8.280 nan 0.000 0.594 37 A N 5.124 127.990 122.820 0.078 0.000 2.346 37 A HA 0.117 4.437 4.320 0.000 0.000 0.252 37 A C -1.339 176.166 177.584 -0.133 0.000 1.089 37 A CA -1.309 50.719 52.037 -0.016 0.000 0.797 37 A CB 0.031 19.004 19.000 -0.044 0.000 1.047 37 A HN 0.533 nan 8.150 nan 0.000 0.494 38 P HA -0.036 nan 4.420 nan 0.000 0.225 38 P C -0.713 176.164 177.300 -0.704 0.000 1.148 38 P CA 1.385 63.952 63.100 -0.889 0.000 0.779 38 P CB -0.075 30.852 31.700 -1.288 0.000 0.780 39 Y N -1.208 119.029 120.300 -0.106 0.000 2.477 39 Y HA 0.470 5.020 4.550 0.000 0.000 0.347 39 Y C 0.291 176.223 175.900 0.054 0.000 0.981 39 Y CA -1.659 56.419 58.100 -0.036 0.000 1.033 39 Y CB 1.245 39.640 38.460 -0.108 0.000 1.245 39 Y HN -0.221 nan 8.280 nan 0.000 0.455 40 F N -0.544 119.464 119.950 0.097 0.000 2.557 40 F HA 0.958 5.485 4.527 -0.000 0.000 0.336 40 F C -0.386 175.501 175.800 0.144 0.000 1.058 40 F CA -1.073 56.952 58.000 0.042 0.000 0.988 40 F CB 1.390 40.357 39.000 -0.056 0.000 1.275 40 F HN 0.405 nan 8.300 nan 0.000 0.488 41 T N -0.177 114.467 114.554 0.150 0.000 2.906 41 T HA 0.801 5.151 4.350 0.000 0.000 0.295 41 T C -0.846 173.998 174.700 0.240 0.000 1.061 41 T CA -1.046 61.138 62.100 0.140 0.000 1.000 41 T CB 2.186 71.216 68.868 0.271 0.000 1.103 41 T HN 0.825 nan 8.240 nan 0.000 0.486 42 R N 1.342 121.972 120.500 0.216 0.000 2.836 42 R HA 0.502 4.842 4.340 0.000 0.000 0.269 42 R C -1.200 175.104 176.300 0.008 0.000 1.010 42 R CA -0.863 55.352 56.100 0.191 0.000 0.930 42 R CB 1.718 32.255 30.300 0.395 0.000 1.218 42 R HN 0.797 nan 8.270 nan 0.000 0.473 43 N N 0.234 118.921 118.700 -0.021 0.000 2.372 43 N HA 0.391 5.131 4.740 0.000 0.000 0.291 43 N C -1.042 174.425 175.510 -0.073 0.000 1.024 43 N CA -0.572 52.420 53.050 -0.097 0.000 0.873 43 N CB 1.172 39.598 38.487 -0.102 0.000 1.206 43 N HN 0.076 nan 8.380 nan 0.000 0.486 44 L N 2.176 123.331 121.223 -0.113 0.000 2.325 44 L HA 0.516 4.856 4.340 0.000 0.000 0.279 44 L C -0.574 176.241 176.870 -0.092 0.000 1.054 44 L CA -0.700 54.081 54.840 -0.098 0.000 0.804 44 L CB 1.706 43.685 42.059 -0.134 0.000 1.200 44 L HN 0.274 nan 8.230 nan 0.000 0.436 45 V N 4.758 124.630 119.914 -0.069 0.000 2.448 45 V HA 0.491 4.611 4.120 0.000 0.000 0.295 45 V C -0.160 175.897 176.094 -0.060 0.000 1.025 45 V CA -0.484 61.777 62.300 -0.064 0.000 0.859 45 V CB 1.743 33.538 31.823 -0.048 0.000 0.988 45 V HN 0.481 nan 8.190 nan 0.000 0.431 46 I N 6.170 126.703 120.570 -0.063 0.000 2.382 46 I HA 0.451 4.621 4.170 0.000 0.000 0.286 46 I C -0.675 175.417 176.117 -0.043 0.000 1.002 46 I CA -0.347 60.921 61.300 -0.054 0.000 1.135 46 I CB 1.468 39.431 38.000 -0.062 0.000 1.288 46 I HN 0.312 nan 8.210 nan 0.000 0.448 47 L N 5.772 126.974 121.223 -0.034 0.000 2.296 47 L HA 0.503 4.843 4.340 0.000 0.000 0.286 47 L C -0.561 176.300 176.870 -0.016 0.000 1.023 47 L CA -0.629 54.195 54.840 -0.025 0.000 0.812 47 L CB 1.452 43.498 42.059 -0.023 0.000 1.223 47 L HN 0.507 nan 8.230 nan 0.000 0.421 48 D N 1.951 122.342 120.400 -0.015 0.000 2.198 48 D HA 0.372 5.012 4.640 0.000 0.000 0.247 48 D C -0.938 175.356 176.300 -0.010 0.000 1.010 48 D CA -0.238 53.758 54.000 -0.006 0.000 0.880 48 D CB 2.650 43.443 40.800 -0.012 0.000 1.209 48 D HN 0.519 nan 8.370 nan 0.000 0.451 49 D N -2.231 118.165 120.400 -0.006 0.000 2.450 49 D HA 0.113 4.753 4.640 0.000 0.000 0.238 49 D C 0.743 177.008 176.300 -0.057 0.000 1.020 49 D CA -0.705 53.278 54.000 -0.030 0.000 1.010 49 D CB 0.853 41.637 40.800 -0.027 0.000 1.342 49 D HN 0.124 nan 8.370 nan 0.000 0.530 50 S N -0.724 114.935 115.700 -0.069 0.000 2.547 50 S HA -0.135 4.335 4.470 0.000 0.000 0.235 50 S C 1.400 175.939 174.600 -0.103 0.000 0.980 50 S CA 0.847 59.003 58.200 -0.074 0.000 0.941 50 S CB -0.825 62.336 63.200 -0.065 0.000 0.763 50 S HN 0.568 nan 8.310 nan 0.000 0.532 51 S N -0.072 115.536 115.700 -0.154 0.000 2.556 51 S HA 0.496 4.966 4.470 0.000 0.000 0.216 51 S C 1.413 175.811 174.600 -0.338 0.000 0.970 51 S CA 0.298 58.351 58.200 -0.246 0.000 0.912 51 S CB -0.357 62.658 63.200 -0.309 0.000 0.790 51 S HN 1.432 nan 8.310 nan 0.000 0.504 52 G N 1.029 109.708 108.800 -0.203 0.000 2.132 52 G HA2 -0.178 3.782 3.960 0.000 0.000 0.234 52 G HA3 -0.178 3.782 3.960 0.000 0.000 0.234 52 G C -0.194 174.690 174.900 -0.026 0.000 0.989 52 G CA 0.037 45.066 45.100 -0.118 0.000 0.676 52 G HN 0.626 nan 8.290 nan 0.000 0.522 53 H N 0.092 119.156 119.070 -0.010 0.000 2.496 53 H HA 0.747 5.303 4.556 0.000 0.000 0.342 53 H C 0.132 175.448 175.328 -0.021 0.000 1.170 53 H CA 0.171 56.212 56.048 -0.012 0.000 1.274 53 H CB 1.518 31.276 29.762 -0.007 0.000 1.538 53 H HN 0.125 nan 8.280 nan 0.000 0.542 54 T N 0.971 115.591 114.554 0.111 0.000 2.861 54 T HA 0.585 4.935 4.350 0.000 0.000 0.287 54 T C 0.323 175.021 174.700 -0.003 0.000 1.003 54 T CA -0.832 61.289 62.100 0.034 0.000 0.977 54 T CB 1.742 70.618 68.868 0.014 0.000 0.996 54 T HN 0.737 nan 8.240 nan 0.000 0.448 55 G N 0.492 109.282 108.800 -0.017 0.000 2.498 55 G HA2 0.750 4.710 3.960 0.000 0.000 0.312 55 G HA3 0.750 4.710 3.960 0.000 0.000 0.312 55 G C -1.609 173.264 174.900 -0.044 0.000 1.230 55 G CA -0.714 44.361 45.100 -0.042 0.000 0.968 55 G HN 0.724 nan 8.290 nan 0.000 0.481 56 V N -0.220 119.662 119.914 -0.053 0.000 3.012 56 V HA 0.946 5.066 4.120 0.000 0.000 0.307 56 V C -0.096 175.968 176.094 -0.051 0.000 1.166 56 V CA 0.177 62.448 62.300 -0.049 0.000 0.974 56 V CB 2.161 33.959 31.823 -0.042 0.000 1.040 56 V HN 1.400 nan 8.190 nan 0.000 0.428 57 G N 3.075 111.848 108.800 -0.044 0.000 2.563 57 G HA2 0.702 4.662 3.960 0.000 0.000 0.302 57 G HA3 0.702 4.662 3.960 0.000 0.000 0.302 57 G C -1.669 173.223 174.900 -0.013 0.000 1.301 57 G CA -0.454 44.624 45.100 -0.036 0.000 0.965 57 G HN 0.885 nan 8.290 nan 0.000 0.480 58 E N -0.342 119.873 120.200 0.025 0.000 2.272 58 E HA 0.638 4.988 4.350 0.000 0.000 0.269 58 E C -0.793 175.875 176.600 0.113 0.000 0.877 58 E CA -0.779 55.660 56.400 0.066 0.000 0.755 58 E CB 2.411 32.183 29.700 0.120 0.000 1.192 58 E HN 0.628 nan 8.360 nan 0.000 0.422 59 V N 0.060 120.010 119.914 0.060 0.000 3.182 59 V HA 0.654 4.774 4.120 0.000 0.000 0.308 59 V C -2.804 173.276 176.094 -0.023 0.000 1.240 59 V CA -2.645 59.671 62.300 0.027 0.000 1.063 59 V CB 1.202 33.026 31.823 0.001 0.000 1.076 59 V HN 0.578 nan 8.190 nan 0.000 0.446 60 P HA 0.227 nan 4.420 nan 0.000 0.266 60 P C 0.339 177.647 177.300 0.014 0.000 1.186 60 P CA 1.103 64.198 63.100 -0.009 0.000 0.767 60 P CB 0.228 31.905 31.700 -0.038 0.000 0.820 61 G N 0.974 109.814 108.800 0.067 0.000 2.588 61 G HA2 0.560 4.520 3.960 0.000 0.000 0.281 61 G HA3 0.560 4.520 3.960 0.000 0.000 0.281 61 G C -0.112 174.814 174.900 0.045 0.000 1.236 61 G CA -0.130 45.003 45.100 0.055 0.000 0.969 61 G HN 0.811 nan 8.290 nan 0.000 0.504 62 G N -1.398 107.432 108.800 0.049 0.000 2.653 62 G HA2 0.039 3.999 3.960 0.000 0.000 0.656 62 G HA3 0.039 3.999 3.960 0.000 0.000 0.656 62 G C 0.246 175.128 174.900 -0.031 0.000 1.419 62 G CA 0.008 45.130 45.100 0.038 0.000 0.862 62 G HN 0.438 nan 8.290 nan 0.000 0.639 63 E N 0.807 120.983 120.200 -0.040 0.000 2.153 63 E HA -0.104 4.247 4.350 0.000 0.000 0.194 63 E C 2.618 179.060 176.600 -0.263 0.000 0.988 63 E CA 1.679 57.943 56.400 -0.226 0.000 0.811 63 E CB -0.324 29.302 29.700 -0.122 0.000 0.746 63 E HN 0.814 nan 8.360 nan 0.000 0.466 64 G N 1.418 110.181 108.800 -0.062 0.000 2.446 64 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 64 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 64 G C 1.761 176.649 174.900 -0.019 0.000 1.168 64 G CA 0.779 45.881 45.100 0.004 0.000 0.771 64 G HN 0.213 nan 8.290 nan 0.000 0.551 65 I N -0.046 120.496 120.570 -0.046 0.000 2.252 65 I HA -0.101 4.069 4.170 0.000 0.000 0.245 65 I C 2.837 178.912 176.117 -0.071 0.000 1.102 65 I CA 0.974 62.245 61.300 -0.049 0.000 1.385 65 I CB -0.229 37.738 38.000 -0.055 0.000 1.064 65 I HN 0.107 nan 8.210 nan 0.000 0.414 66 R N 0.293 120.710 120.500 -0.139 0.000 2.080 66 R HA -0.220 4.120 4.340 0.000 0.000 0.236 66 R C 2.467 178.716 176.300 -0.085 0.000 1.137 66 R CA 1.819 57.817 56.100 -0.170 0.000 0.943 66 R CB -0.309 29.816 30.300 -0.292 0.000 0.846 66 R HN 0.400 nan 8.270 nan 0.000 0.431 67 H N -0.167 118.901 119.070 -0.003 0.000 2.389 67 H HA 0.011 4.567 4.556 0.000 0.000 0.299 67 H C 1.982 177.307 175.328 -0.007 0.000 1.081 67 H CA 1.305 57.352 56.048 -0.001 0.000 1.345 67 H CB -0.494 29.273 29.762 0.008 0.000 1.393 67 H HN 0.394 nan 8.280 nan 0.000 0.520 68 A N 1.212 124.093 122.820 0.102 0.000 1.883 68 A HA -0.132 4.188 4.320 0.000 0.000 0.217 68 A C 2.693 180.292 177.584 0.025 0.000 1.186 68 A CA 1.312 53.379 52.037 0.049 0.000 0.624 68 A CB -0.958 18.058 19.000 0.026 0.000 0.822 68 A HN 0.295 nan 8.150 nan 0.000 0.444 69 L N -0.809 120.419 121.223 0.007 0.000 2.046 69 L HA -0.221 4.119 4.340 0.000 0.000 0.208 69 L C 2.616 179.487 176.870 0.002 0.000 1.077 69 L CA 1.712 56.548 54.840 -0.007 0.000 0.747 69 L CB -0.617 41.424 42.059 -0.029 0.000 0.896 69 L HN 0.473 nan 8.230 nan 0.000 0.432 70 E N -0.329 119.884 120.200 0.021 0.000 2.118 70 E HA -0.147 4.203 4.350 0.000 0.000 0.195 70 E C 1.103 177.714 176.600 0.018 0.000 0.992 70 E CA 0.630 57.045 56.400 0.025 0.000 0.804 70 E CB 0.089 29.826 29.700 0.061 0.000 0.741 70 E HN 0.401 nan 8.360 nan 0.000 0.458 74 D N 1.721 122.116 120.400 -0.009 0.000 2.309 74 D HA 0.082 4.722 4.640 0.000 0.000 0.212 74 D C 1.796 178.090 176.300 -0.010 0.000 0.968 74 D CA 0.708 54.702 54.000 -0.010 0.000 0.882 74 D CB -0.066 40.729 40.800 -0.009 0.000 0.918 74 D HN 0.390 nan 8.370 nan 0.000 0.503 75 L N -0.278 120.940 121.223 -0.009 0.000 2.418 75 L HA -0.023 4.317 4.340 0.000 0.000 0.218 75 L C 1.970 178.835 176.870 -0.008 0.000 1.125 75 L CA 0.280 55.114 54.840 -0.009 0.000 0.835 75 L CB 0.271 42.325 42.059 -0.008 0.000 0.953 75 L HN -0.047 nan 8.230 nan 0.000 0.454 76 V N -1.536 118.373 119.914 -0.007 0.000 2.690 76 V HA 0.051 4.171 4.120 0.000 0.000 0.240 76 V C 1.066 177.155 176.094 -0.009 0.000 1.078 76 V CA 0.062 62.359 62.300 -0.005 0.000 1.102 76 V CB 0.785 32.605 31.823 -0.005 0.000 0.800 76 V HN -0.062 nan 8.190 nan 0.000 0.479 77 V N 1.774 121.681 119.914 -0.012 0.000 2.655 77 V HA 0.461 4.581 4.120 0.000 0.000 0.300 77 V C 1.495 177.580 176.094 -0.015 0.000 1.044 77 V CA 1.385 63.676 62.300 -0.015 0.000 1.095 77 V CB -0.045 31.769 31.823 -0.016 0.000 0.952 77 V HN 0.728 nan 8.190 nan 0.000 0.485 78 G N 3.115 111.904 108.800 -0.017 0.000 2.217 78 G HA2 -0.177 3.784 3.960 0.000 0.000 0.246 78 G HA3 -0.177 3.784 3.960 0.000 0.000 0.246 78 G C 0.166 175.055 174.900 -0.018 0.000 0.990 78 G CA -0.185 44.904 45.100 -0.018 0.000 0.627 78 G HN 0.585 nan 8.290 nan 0.000 0.522 79 Q N 0.763 120.554 119.800 -0.015 0.000 2.230 79 Q HA 0.572 4.912 4.340 0.000 0.000 0.253 79 Q C 0.380 176.373 176.000 -0.013 0.000 0.919 79 Q CA 0.019 55.815 55.803 -0.012 0.000 0.908 79 Q CB 1.650 30.384 28.738 -0.007 0.000 1.245 79 Q HN 0.358 nan 8.270 nan 0.000 0.437 80 S N 1.723 117.415 115.700 -0.015 0.000 2.549 80 S HA 0.055 4.525 4.470 0.000 0.000 0.283 80 S C 1.517 176.120 174.600 0.005 0.000 1.320 80 S CA -0.462 57.726 58.200 -0.020 0.000 1.058 80 S CB 0.105 63.293 63.200 -0.020 0.000 0.882 80 S HN 0.615 nan 8.310 nan 0.000 0.498 81 I N 3.115 123.679 120.570 -0.010 0.000 2.756 81 I HA 0.153 4.323 4.170 0.000 0.000 0.262 81 I C 1.928 178.113 176.117 0.113 0.000 1.225 81 I CA 1.187 62.507 61.300 0.033 0.000 1.472 81 I CB -0.997 36.990 38.000 -0.022 0.000 1.094 81 I HN 0.680 nan 8.210 nan 0.000 0.454 82 G N 1.772 110.616 108.800 0.073 0.000 2.422 82 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 82 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 82 G C 1.576 176.561 174.900 0.141 0.000 1.140 82 G CA 0.083 45.256 45.100 0.122 0.000 0.775 82 G HN 0.442 nan 8.290 nan 0.000 0.545 83 R N 0.414 120.957 120.500 0.072 0.000 2.752 83 R HA 0.176 4.516 4.340 0.000 0.000 0.279 83 R C 1.571 177.852 176.300 -0.032 0.000 1.212 83 R CA -0.241 55.853 56.100 -0.009 0.000 1.169 83 R CB -0.275 30.013 30.300 -0.021 0.000 1.286 83 R HN 0.678 nan 8.270 nan 0.000 0.564 84 Y N -0.191 120.097 120.300 -0.020 0.000 2.256 84 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 84 Y C 1.803 177.693 175.900 -0.018 0.000 1.155 84 Y CA 1.018 59.106 58.100 -0.021 0.000 1.203 84 Y CB -0.310 38.138 38.460 -0.021 0.000 0.980 84 Y HN -0.013 nan 8.280 nan 0.000 0.530 85 Q N 0.979 120.231 119.800 -0.913 0.000 2.079 85 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 85 Q C 2.669 178.512 176.000 -0.261 0.000 0.974 85 Q CA 1.460 56.891 55.803 -0.621 0.000 0.840 85 Q CB -0.588 27.751 28.738 -0.666 0.000 0.898 85 Q HN 0.686 nan 8.270 nan 0.000 0.430 86 A N 0.790 123.487 122.820 -0.206 0.000 1.933 86 A HA -0.142 4.178 4.320 0.000 0.000 0.218 86 A C 2.324 179.863 177.584 -0.074 0.000 1.175 86 A CA 1.843 53.812 52.037 -0.113 0.000 0.628 86 A CB -0.761 18.187 19.000 -0.088 0.000 0.814 86 A HN 0.352 nan 8.150 nan 0.000 0.444 87 T N 0.582 115.100 114.554 -0.061 0.000 2.746 87 T HA -0.105 4.245 4.350 0.000 0.000 0.267 87 T C 1.785 176.474 174.700 -0.018 0.000 1.039 87 T CA 1.538 63.624 62.100 -0.024 0.000 1.142 87 T CB -0.373 68.498 68.868 0.006 0.000 0.866 87 T HN 0.382 nan 8.240 nan 0.000 0.444 88 L N 0.973 122.183 121.223 -0.021 0.000 2.093 88 L HA -0.064 4.276 4.340 0.000 0.000 0.208 88 L C 2.556 179.415 176.870 -0.018 0.000 1.085 88 L CA 0.817 55.654 54.840 -0.005 0.000 0.755 88 L CB -0.578 41.490 42.059 0.016 0.000 0.904 88 L HN 0.190 nan 8.230 nan 0.000 0.435 89 N N 0.499 119.174 118.700 -0.040 0.000 2.166 89 N HA -0.145 4.595 4.740 0.000 0.000 0.186 89 N C 1.892 177.386 175.510 -0.026 0.000 1.019 89 N CA 1.535 54.563 53.050 -0.037 0.000 0.856 89 N CB -0.274 38.182 38.487 -0.053 0.000 0.993 89 N HN 0.302 nan 8.380 nan 0.000 0.426 90 A N 0.662 123.466 122.820 -0.027 0.000 1.933 90 A HA -0.058 4.262 4.320 0.000 0.000 0.218 90 A C 2.509 180.085 177.584 -0.013 0.000 1.175 90 A CA 1.133 53.159 52.037 -0.020 0.000 0.628 90 A CB -0.708 18.280 19.000 -0.020 0.000 0.814 90 A HN 0.101 nan 8.150 nan 0.000 0.444 91 V N 0.005 119.913 119.914 -0.010 0.000 2.343 91 V HA -0.253 3.867 4.120 0.000 0.000 0.247 91 V C 2.657 178.749 176.094 -0.004 0.000 1.051 91 V CA 2.306 64.602 62.300 -0.005 0.000 1.036 91 V CB -0.764 31.058 31.823 -0.002 0.000 0.654 91 V HN 0.680 nan 8.190 nan 0.000 0.451 92 R N 0.138 120.635 120.500 -0.005 0.000 2.081 92 R HA -0.156 4.184 4.340 0.000 0.000 0.235 92 R C 2.294 178.592 176.300 -0.004 0.000 1.131 92 R CA 1.672 57.770 56.100 -0.003 0.000 0.960 92 R CB -0.443 29.856 30.300 -0.002 0.000 0.856 92 R HN 0.482 nan 8.270 nan 0.000 0.436 93 A N 0.680 123.496 122.820 -0.007 0.000 1.902 93 A HA -0.101 4.219 4.320 0.000 0.000 0.217 93 A C 2.344 179.925 177.584 -0.004 0.000 1.181 93 A CA 1.677 53.710 52.037 -0.007 0.000 0.623 93 A CB -0.747 18.246 19.000 -0.011 0.000 0.818 93 A HN 0.548 nan 8.150 nan 0.000 0.443 94 A N -0.214 122.603 122.820 -0.004 0.000 1.877 94 A HA -0.025 4.295 4.320 0.000 0.000 0.216 94 A C 2.130 179.714 177.584 0.001 0.000 1.186 94 A CA 1.471 53.506 52.037 -0.003 0.000 0.620 94 A CB -0.630 18.369 19.000 -0.003 0.000 0.822 94 A HN 0.468 nan 8.150 nan 0.000 0.443 95 L N -0.014 121.210 121.223 0.001 0.000 2.191 95 L HA -0.075 4.265 4.340 0.000 0.000 0.212 95 L C 1.369 178.242 176.870 0.005 0.000 1.103 95 L CA 0.244 55.087 54.840 0.004 0.000 0.769 95 L CB -0.443 41.617 42.059 0.003 0.000 0.908 95 L HN 0.222 nan 8.230 nan 0.000 0.438 129 L N 2.997 124.219 121.223 -0.002 0.000 2.042 129 L HA -0.122 4.218 4.340 0.000 0.000 0.210 129 L C 1.205 178.060 176.870 -0.024 0.000 1.076 129 L CA 2.293 57.128 54.840 -0.009 0.000 0.749 129 L CB -0.301 41.758 42.059 0.001 0.000 0.893 129 L HN 0.754 nan 8.230 nan 0.000 0.432 130 D N -1.156 119.228 120.400 -0.027 0.000 2.221 130 D HA -0.172 4.468 4.640 0.000 0.000 0.204 130 D C 1.842 178.094 176.300 -0.080 0.000 0.982 130 D CA 0.797 54.779 54.000 -0.029 0.000 0.857 130 D CB -0.196 40.601 40.800 -0.005 0.000 0.934 130 D HN 0.291 nan 8.370 nan 0.000 0.475 131 N N 0.079 118.687 118.700 -0.153 0.000 2.166 131 N HA -0.105 4.635 4.740 0.000 0.000 0.186 131 N C 1.790 177.239 175.510 -0.101 0.000 1.019 131 N CA 0.534 53.463 53.050 -0.202 0.000 0.856 131 N CB -0.300 38.025 38.487 -0.270 0.000 0.993 131 N HN 0.149 nan 8.380 nan 0.000 0.426 132 V N 1.508 121.382 119.914 -0.067 0.000 2.323 132 V HA -0.112 4.008 4.120 0.000 0.000 0.244 132 V C 2.282 178.359 176.094 -0.028 0.000 1.041 132 V CA 1.035 63.311 62.300 -0.041 0.000 1.025 132 V CB -0.365 31.442 31.823 -0.026 0.000 0.656 132 V HN 0.170 nan 8.190 nan 0.000 0.451 133 I N 0.266 120.824 120.570 -0.020 0.000 2.208 133 I HA -0.259 3.911 4.170 0.000 0.000 0.245 133 I C 2.529 178.643 176.117 -0.005 0.000 1.097 133 I CA 1.937 63.234 61.300 -0.004 0.000 1.363 133 I CB -0.684 37.321 38.000 0.008 0.000 1.051 133 I HN 0.317 nan 8.210 nan 0.000 0.413 134 T N 0.710 115.254 114.554 -0.016 0.000 2.788 134 T HA -0.155 4.195 4.350 0.000 0.000 0.268 134 T C 2.065 176.744 174.700 -0.035 0.000 1.044 134 T CA 1.312 63.396 62.100 -0.026 0.000 1.139 134 T CB -0.329 68.512 68.868 -0.045 0.000 0.867 134 T HN 0.491 nan 8.240 nan 0.000 0.454 135 A N 1.331 124.134 122.820 -0.028 0.000 1.883 135 A HA -0.059 4.261 4.320 0.000 0.000 0.217 135 A C 2.269 179.836 177.584 -0.029 0.000 1.186 135 A CA 1.377 53.397 52.037 -0.027 0.000 0.624 135 A CB -0.751 18.232 19.000 -0.029 0.000 0.822 135 A HN 0.542 nan 8.150 nan 0.000 0.444 136 I N -0.771 119.787 120.570 -0.020 0.000 2.286 136 I HA -0.204 3.966 4.170 0.000 0.000 0.245 136 I C 2.554 178.669 176.117 -0.003 0.000 1.104 136 I CA 1.519 62.813 61.300 -0.011 0.000 1.397 136 I CB -0.365 37.634 38.000 -0.002 0.000 1.072 136 I HN 0.551 nan 8.210 nan 0.000 0.417 137 E N 1.836 122.040 120.200 0.006 0.000 2.058 137 E HA -0.273 4.077 4.350 0.000 0.000 0.194 137 E C 2.289 178.868 176.600 -0.035 0.000 0.997 137 E CA 1.557 57.969 56.400 0.021 0.000 0.801 137 E CB -0.035 29.688 29.700 0.037 0.000 0.746 137 E HN 0.464 nan 8.360 nan 0.000 0.450 138 A N 1.303 124.088 122.820 -0.058 0.000 1.908 138 A HA -0.123 4.197 4.320 0.000 0.000 0.218 138 A C 2.417 179.943 177.584 -0.096 0.000 1.181 138 A CA 2.095 54.076 52.037 -0.093 0.000 0.627 138 A CB -0.810 18.130 19.000 -0.099 0.000 0.818 138 A HN 0.445 nan 8.150 nan 0.000 0.445 139 A N -0.515 122.263 122.820 -0.070 0.000 1.898 139 A HA 0.048 4.368 4.320 0.000 0.000 0.216 139 A C 2.178 179.721 177.584 -0.068 0.000 1.181 139 A CA 1.349 53.347 52.037 -0.064 0.000 0.620 139 A CB -0.544 18.428 19.000 -0.046 0.000 0.819 139 A HN 0.459 nan 8.150 nan 0.000 0.442 140 L N -0.621 120.567 121.223 -0.058 0.000 2.017 140 L HA -0.172 4.168 4.340 0.000 0.000 0.208 140 L C 2.531 179.307 176.870 -0.156 0.000 1.073 140 L CA 1.134 55.936 54.840 -0.064 0.000 0.745 140 L CB -0.517 41.546 42.059 0.006 0.000 0.894 140 L HN 0.363 nan 8.230 nan 0.000 0.432 141 L N -0.523 120.574 121.223 -0.210 0.000 2.131 141 L HA -0.230 4.110 4.340 0.000 0.000 0.210 141 L C 2.280 179.018 176.870 -0.221 0.000 1.092 141 L CA 0.955 55.623 54.840 -0.288 0.000 0.759 141 L CB -0.548 41.348 42.059 -0.271 0.000 0.903 141 L HN 0.327 nan 8.230 nan 0.000 0.435 142 D N 0.473 120.766 120.400 -0.178 0.000 2.097 142 D HA -0.169 4.471 4.640 0.000 0.000 0.195 142 D C 2.296 178.519 176.300 -0.128 0.000 0.989 142 D CA 1.349 55.251 54.000 -0.163 0.000 0.827 142 D CB 0.010 40.733 40.800 -0.129 0.000 0.966 142 D HN 0.201 nan 8.370 nan 0.000 0.456 143 L N 0.148 121.316 121.223 -0.091 0.000 2.046 143 L HA -0.124 4.216 4.340 0.000 0.000 0.208 143 L C 2.746 179.607 176.870 -0.015 0.000 1.077 143 L CA 0.601 55.420 54.840 -0.035 0.000 0.747 143 L CB -0.379 41.673 42.059 -0.011 0.000 0.896 143 L HN 0.178 nan 8.230 nan 0.000 0.432 144 L N -0.266 120.915 121.223 -0.071 0.000 2.056 144 L HA -0.124 4.216 4.340 0.000 0.000 0.207 144 L C 2.500 179.353 176.870 -0.029 0.000 1.078 144 L CA 1.678 56.492 54.840 -0.043 0.000 0.749 144 L CB -0.827 41.126 42.059 -0.177 0.000 0.901 144 L HN 0.321 nan 8.230 nan 0.000 0.433 145 G N -0.877 107.860 108.800 -0.104 0.000 2.440 145 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 145 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 145 G C 1.388 176.240 174.900 -0.080 0.000 1.154 145 G CA 0.595 45.632 45.100 -0.105 0.000 0.767 145 G HN 0.453 nan 8.290 nan 0.000 0.552 146 Q N -0.952 118.792 119.800 -0.095 0.000 2.084 146 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 146 Q C 2.291 178.286 176.000 -0.007 0.000 0.978 146 Q CA 1.182 56.898 55.803 -0.145 0.000 0.844 146 Q CB -0.333 28.195 28.738 -0.349 0.000 0.898 146 Q HN 0.727 nan 8.270 nan 0.000 0.426 147 H N 0.383 119.458 119.070 0.008 0.000 2.387 147 H HA -0.059 4.497 4.556 0.000 0.000 0.299 147 H C 1.543 176.887 175.328 0.026 0.000 1.090 147 H CA 0.997 57.088 56.048 0.072 0.000 1.332 147 H CB 0.220 30.019 29.762 0.061 0.000 1.386 147 H HN 0.198 nan 8.280 nan 0.000 0.516 148 L N 0.412 121.589 121.223 -0.076 0.000 2.592 148 L HA 0.010 4.350 4.340 0.000 0.000 0.227 148 L C 0.336 177.150 176.870 -0.094 0.000 1.127 148 L CA 0.323 55.084 54.840 -0.131 0.000 0.884 148 L CB 0.191 42.215 42.059 -0.057 0.000 1.065 148 L HN 0.239 nan 8.230 nan 0.000 0.457 149 D N 0.904 121.259 120.400 -0.074 0.000 2.699 149 D HA -0.151 4.489 4.640 0.000 0.000 0.239 149 D C -0.516 175.755 176.300 -0.048 0.000 1.136 149 D CA 0.883 54.847 54.000 -0.059 0.000 0.668 149 D CB -0.717 40.051 40.800 -0.053 0.000 1.060 149 D HN 0.167 nan 8.370 nan 0.000 0.429 150 V N -3.656 116.228 119.914 -0.050 0.000 3.007 150 V HA 0.893 5.013 4.120 0.000 0.000 0.311 150 V C -2.490 173.581 176.094 -0.039 0.000 1.120 150 V CA -1.836 60.442 62.300 -0.036 0.000 0.980 150 V CB 2.276 34.077 31.823 -0.036 0.000 1.033 150 V HN -0.037 nan 8.190 nan 0.000 0.429 151 P HA 0.175 nan 4.420 nan 0.000 0.270 151 P C 1.024 178.291 177.300 -0.056 0.000 1.223 151 P CA 0.071 63.201 63.100 0.051 0.000 0.785 151 P CB 1.246 33.066 31.700 0.201 0.000 0.923 152 V N 1.794 121.528 119.914 -0.301 0.000 2.490 152 V HA -0.273 3.847 4.120 0.000 0.000 0.250 152 V C 2.621 178.674 176.094 -0.069 0.000 1.061 152 V CA 2.662 64.775 62.300 -0.311 0.000 1.064 152 V CB -1.659 29.815 31.823 -0.582 0.000 0.670 152 V HN 0.676 nan 8.190 nan 0.000 0.461 153 A N 0.014 122.951 122.820 0.196 0.000 1.986 153 A HA -0.168 4.152 4.320 0.000 0.000 0.220 153 A C 2.320 179.922 177.584 0.031 0.000 1.171 153 A CA 2.015 54.137 52.037 0.142 0.000 0.640 153 A CB -0.583 18.511 19.000 0.157 0.000 0.811 153 A HN 0.614 nan 8.150 nan 0.000 0.451 154 A N -1.007 121.824 122.820 0.018 0.000 2.167 154 A HA 0.265 4.585 4.320 0.000 0.000 0.214 154 A C 1.791 179.360 177.584 -0.025 0.000 1.151 154 A CA 0.937 52.968 52.037 -0.009 0.000 0.735 154 A CB -0.320 18.674 19.000 -0.010 0.000 0.802 154 A HN 0.469 nan 8.150 nan 0.000 0.467 155 L N -0.801 120.397 121.223 -0.042 0.000 2.616 155 L HA 0.294 4.634 4.340 0.000 0.000 0.229 155 L C -0.080 176.772 176.870 -0.029 0.000 1.110 155 L CA -0.105 54.705 54.840 -0.051 0.000 0.884 155 L CB -0.003 41.987 42.059 -0.115 0.000 1.115 155 L HN 0.221 nan 8.230 nan 0.000 0.481 156 L N -0.737 120.468 121.223 -0.028 0.000 2.334 156 L HA 0.565 4.905 4.340 0.000 0.000 0.275 156 L C 1.346 178.199 176.870 -0.029 0.000 1.036 156 L CA -0.196 54.632 54.840 -0.021 0.000 0.807 156 L CB 1.257 43.297 42.059 -0.031 0.000 1.231 156 L HN 0.181 nan 8.230 nan 0.000 0.438 157 G N 2.303 111.088 108.800 -0.025 0.000 2.672 157 G HA2 -0.352 3.608 3.960 0.000 0.000 0.324 157 G HA3 -0.352 3.608 3.960 0.000 0.000 0.324 157 G C 0.397 175.273 174.900 -0.039 0.000 1.286 157 G CA 0.764 45.839 45.100 -0.043 0.000 1.004 157 G HN 0.912 nan 8.290 nan 0.000 0.548 158 E N 1.326 121.494 120.200 -0.053 0.000 2.499 158 E HA 0.471 4.822 4.350 0.000 0.000 0.207 158 E C 0.920 177.497 176.600 -0.040 0.000 1.034 158 E CA 0.278 56.654 56.400 -0.041 0.000 1.098 158 E CB -0.084 29.590 29.700 -0.044 0.000 1.148 158 E HN 2.181 nan 8.360 nan 0.000 0.447 159 G N 1.523 110.299 108.800 -0.039 0.000 2.685 159 G HA2 -0.299 3.661 3.960 0.000 0.000 0.387 159 G HA3 -0.299 3.661 3.960 0.000 0.000 0.387 159 G C -0.799 174.078 174.900 -0.039 0.000 1.324 159 G CA -0.468 44.613 45.100 -0.032 0.000 0.878 159 G HN 0.394 nan 8.290 nan 0.000 0.527 160 Q N -0.280 119.504 119.800 -0.027 0.000 2.337 160 Q HA 0.380 4.720 4.340 0.000 0.000 0.270 160 Q C 0.868 176.844 176.000 -0.040 0.000 1.002 160 Q CA 0.187 55.971 55.803 -0.030 0.000 0.888 160 Q CB 0.426 29.154 28.738 -0.017 0.000 1.222 160 Q HN 0.512 nan 8.270 nan 0.000 0.400 161 Q N 2.581 122.351 119.800 -0.051 0.000 2.280 161 Q HA 0.161 4.501 4.340 0.000 0.000 0.244 161 Q C -0.340 175.637 176.000 -0.039 0.000 0.847 161 Q CA 0.493 56.266 55.803 -0.050 0.000 0.945 161 Q CB 1.063 29.759 28.738 -0.071 0.000 1.115 161 Q HN 0.706 nan 8.270 nan 0.000 0.513 162 R N -1.237 119.240 120.500 -0.039 0.000 2.692 162 R HA 0.404 4.744 4.340 0.000 0.000 0.269 162 R C -0.825 175.453 176.300 -0.036 0.000 1.030 162 R CA -0.591 55.490 56.100 -0.031 0.000 0.882 162 R CB 0.516 30.800 30.300 -0.025 0.000 1.250 162 R HN -0.354 nan 8.270 nan 0.000 0.465 163 D N 0.018 120.399 120.400 -0.031 0.000 2.346 163 D HA 0.223 4.863 4.640 0.000 0.000 0.206 163 D C 0.004 176.279 176.300 -0.041 0.000 1.001 163 D CA 0.929 54.907 54.000 -0.035 0.000 0.871 163 D CB 0.874 41.658 40.800 -0.026 0.000 0.943 163 D HN 0.581 nan 8.370 nan 0.000 0.518 164 A N 0.028 122.827 122.820 -0.034 0.000 2.539 164 A HA 0.594 4.914 4.320 0.000 0.000 0.296 164 A C -1.201 176.371 177.584 -0.020 0.000 1.073 164 A CA -0.544 51.474 52.037 -0.032 0.000 0.700 164 A CB 1.968 20.953 19.000 -0.025 0.000 1.296 164 A HN -0.111 nan 8.150 nan 0.000 0.405 165 V N 3.733 123.639 119.914 -0.014 0.000 2.378 165 V HA 0.486 4.606 4.120 0.000 0.000 0.288 165 V C -2.012 174.092 176.094 0.017 0.000 1.016 165 V CA -1.315 60.992 62.300 0.011 0.000 0.840 165 V CB 1.538 33.375 31.823 0.023 0.000 0.994 165 V HN 0.885 nan 8.190 nan 0.000 0.431 169 A N 1.095 123.012 122.820 -1.504 0.000 2.350 169 A HA 0.547 4.867 4.320 0.000 0.000 0.293 169 A C -1.093 176.219 177.584 -0.452 0.000 1.231 169 A CA -0.068 51.148 52.037 -1.369 0.000 0.883 169 A CB -0.305 17.999 19.000 -1.160 0.000 1.133 169 A HN 0.737 nan 8.150 nan 0.000 0.533 170 Y N 4.708 124.796 120.300 -0.354 0.000 2.595 170 Y HA 0.439 4.989 4.550 0.000 0.000 0.347 170 Y C -0.254 175.764 175.900 0.197 0.000 1.025 170 Y CA -1.203 56.835 58.100 -0.103 0.000 1.295 170 Y CB 0.056 38.492 38.460 -0.041 0.000 1.147 170 Y HN 0.547 nan 8.280 nan 0.000 0.515 171 L N 5.345 126.761 121.223 0.322 0.000 2.379 171 L HA 0.506 4.846 4.340 0.000 0.000 0.269 171 L C -0.921 175.988 176.870 0.064 0.000 1.084 171 L CA -0.635 54.414 54.840 0.348 0.000 0.802 171 L CB 1.026 43.173 42.059 0.146 0.000 1.175 171 L HN 0.322 nan 8.230 nan 0.000 0.448 172 F N -0.584 119.424 119.950 0.097 0.000 2.591 172 F HA 0.424 4.951 4.527 0.000 0.000 0.309 172 F C -0.311 175.383 175.800 -0.177 0.000 1.098 172 F CA -0.665 57.236 58.000 -0.166 0.000 0.937 172 F CB 1.435 40.159 39.000 -0.460 0.000 1.250 172 F HN 0.146 nan 8.300 nan 0.000 0.447 173 Y N 3.114 123.491 120.300 0.129 0.000 2.578 173 Y HA 0.387 4.937 4.550 0.000 0.000 0.339 173 Y C 0.339 176.258 175.900 0.032 0.000 1.231 173 Y CA 0.125 58.281 58.100 0.093 0.000 1.461 173 Y CB 0.275 38.794 38.460 0.099 0.000 1.323 173 Y HN 0.223 nan 8.280 nan 0.000 0.590 174 I N 2.042 122.709 120.570 0.161 0.000 2.499 174 I HA 0.394 4.564 4.170 0.000 0.000 0.288 174 I C 0.552 176.662 176.117 -0.013 0.000 1.048 174 I CA -0.896 60.394 61.300 -0.017 0.000 1.062 174 I CB 1.881 39.846 38.000 -0.058 0.000 1.238 174 I HN 0.743 nan 8.210 nan 0.000 0.426 175 G N 2.608 111.356 108.800 -0.087 0.000 2.634 175 G HA2 0.105 4.066 3.960 0.000 0.000 0.255 175 G HA3 0.105 4.066 3.960 0.000 0.000 0.255 175 G C -0.595 174.221 174.900 -0.140 0.000 1.205 175 G CA -0.159 44.896 45.100 -0.075 0.000 0.884 175 G HN 0.644 nan 8.290 nan 0.000 0.549 176 D N -0.295 120.046 120.400 -0.098 0.000 2.365 176 D HA 0.056 4.696 4.640 0.000 0.000 0.237 176 D C 1.937 178.131 176.300 -0.175 0.000 1.190 176 D CA -0.575 53.358 54.000 -0.113 0.000 0.867 176 D CB 0.630 41.398 40.800 -0.053 0.000 1.050 176 D HN 0.479 nan 8.370 nan 0.000 0.491 177 R N 2.562 122.903 120.500 -0.265 0.000 2.159 177 R HA -0.084 4.256 4.340 0.000 0.000 0.237 177 R C 1.726 177.952 176.300 -0.125 0.000 1.131 177 R CA 1.211 57.122 56.100 -0.314 0.000 0.982 177 R CB -0.604 29.498 30.300 -0.329 0.000 0.868 177 R HN 0.368 nan 8.270 nan 0.000 0.453 178 G N 1.241 109.991 108.800 -0.083 0.000 2.498 178 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 178 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 178 G C 1.271 176.163 174.900 -0.014 0.000 1.119 178 G CA 0.032 45.111 45.100 -0.036 0.000 0.766 178 G HN 0.310 nan 8.290 nan 0.000 0.552 179 R N 0.215 120.704 120.500 -0.018 0.000 2.335 179 R HA 0.138 4.478 4.340 0.000 0.000 0.223 179 R C 0.600 176.942 176.300 0.070 0.000 0.940 179 R CA 0.635 56.758 56.100 0.039 0.000 1.086 179 R CB 0.048 30.381 30.300 0.053 0.000 1.073 179 R HN 0.418 nan 8.270 nan 0.000 0.504 180 T N -2.583 111.940 114.554 -0.051 0.000 2.887 180 T HA 0.142 4.492 4.350 0.000 0.000 0.292 180 T C -0.114 174.512 174.700 -0.124 0.000 1.087 180 T CA -0.988 60.950 62.100 -0.270 0.000 1.009 180 T CB 2.196 70.675 68.868 -0.648 0.000 1.203 180 T HN 0.052 nan 8.240 nan 0.000 0.518 181 D N 1.087 121.411 120.400 -0.126 0.000 2.463 181 D HA 0.185 4.825 4.640 0.000 0.000 0.224 181 D C 0.271 176.522 176.300 -0.081 0.000 1.174 181 D CA -0.391 53.592 54.000 -0.028 0.000 0.829 181 D CB -0.358 40.482 40.800 0.068 0.000 0.993 181 D HN 0.505 nan 8.370 nan 0.000 0.497 182 L N 1.182 122.292 121.223 -0.189 0.000 2.395 182 L HA 0.291 4.631 4.340 0.000 0.000 0.269 182 L C -1.638 175.107 176.870 -0.209 0.000 1.133 182 L CA -1.821 52.884 54.840 -0.225 0.000 0.812 182 L CB 0.920 42.757 42.059 -0.370 0.000 1.125 182 L HN -0.188 nan 8.230 nan 0.000 0.452 183 P HA 0.036 nan 4.420 nan 0.000 0.228 183 P C -0.840 176.274 177.300 -0.310 0.000 1.748 183 P CA -0.190 62.803 63.100 -0.179 0.000 0.909 183 P CB -0.459 31.207 31.700 -0.057 0.000 1.882 184 Y N 1.500 121.677 120.300 -0.204 0.000 2.511 184 Y HA -0.003 4.547 4.550 0.000 0.000 0.332 184 Y C 2.029 177.826 175.900 -0.172 0.000 1.177 184 Y CA -0.225 57.740 58.100 -0.225 0.000 1.422 184 Y CB 0.454 38.799 38.460 -0.192 0.000 1.271 184 Y HN 0.225 nan 8.280 nan 0.000 0.550 185 R N 1.092 121.579 120.500 -0.023 0.000 2.827 185 R HA 0.024 4.364 4.340 0.000 0.000 0.269 185 R C -0.456 175.830 176.300 -0.022 0.000 1.048 185 R CA 0.163 56.240 56.100 -0.040 0.000 1.173 185 R CB 0.435 30.695 30.300 -0.065 0.000 1.070 185 R HN 0.795 nan 8.270 nan 0.000 0.498 186 D N -0.677 119.706 120.400 -0.029 0.000 3.012 186 D HA -0.025 4.615 4.640 0.000 0.000 0.284 186 D C -0.324 175.957 176.300 -0.032 0.000 1.259 186 D CA 0.534 54.519 54.000 -0.025 0.000 1.036 186 D CB 0.463 41.255 40.800 -0.013 0.000 1.167 186 D HN 0.797 nan 8.370 nan 0.000 0.429 187 E N -0.793 119.393 120.200 -0.023 0.000 2.883 187 E HA -0.311 4.039 4.350 0.000 0.000 0.271 187 E C 0.975 177.582 176.600 0.011 0.000 1.049 187 E CA 0.253 56.650 56.400 -0.006 0.000 0.817 187 E CB -1.487 28.197 29.700 -0.028 0.000 1.407 187 E HN 0.395 nan 8.360 nan 0.000 0.434 188 A N 0.420 123.241 122.820 0.002 0.000 2.070 188 A HA -0.187 4.133 4.320 0.000 0.000 0.220 188 A C 1.862 179.454 177.584 0.014 0.000 1.159 188 A CA 1.124 53.163 52.037 0.003 0.000 0.656 188 A CB 0.115 19.114 19.000 -0.002 0.000 0.800 188 A HN 0.203 nan 8.150 nan 0.000 0.453 189 Q N -0.516 119.297 119.800 0.022 0.000 2.198 189 Q HA 0.405 4.745 4.340 0.000 0.000 0.209 189 Q C 0.420 176.444 176.000 0.040 0.000 0.848 189 Q CA 0.419 56.237 55.803 0.025 0.000 0.974 189 Q CB -0.448 28.303 28.738 0.022 0.000 1.115 189 Q HN 0.539 nan 8.270 nan 0.000 0.494 190 A N 1.218 124.074 122.820 0.061 0.000 2.540 190 A HA 0.068 4.388 4.320 0.000 0.000 0.239 190 A C 0.863 178.479 177.584 0.053 0.000 1.061 190 A CA -0.022 52.074 52.037 0.099 0.000 0.758 190 A CB 0.268 19.391 19.000 0.206 0.000 0.991 190 A HN 0.261 nan 8.150 nan 0.000 0.502 191 R N 0.609 121.133 120.500 0.039 0.000 2.323 191 R HA 0.030 4.370 4.340 0.000 0.000 0.198 191 R C -0.256 176.009 176.300 -0.058 0.000 0.988 191 R CA 0.643 56.741 56.100 -0.003 0.000 1.041 191 R CB -0.009 30.292 30.300 0.002 0.000 0.926 191 R HN 0.633 nan 8.270 nan 0.000 0.476 192 T N 1.700 116.192 114.554 -0.103 0.000 2.756 192 T HA 0.177 4.527 4.350 0.000 0.000 0.290 192 T C -1.956 172.652 174.700 -0.154 0.000 0.985 192 T CA -1.772 60.161 62.100 -0.278 0.000 0.955 192 T CB 1.950 70.307 68.868 -0.851 0.000 0.930 192 T HN -0.137 nan 8.240 nan 0.000 0.451 193 P HA -0.131 nan 4.420 nan 0.000 0.215 193 P C 1.555 178.905 177.300 0.084 0.000 1.157 193 P CA 0.890 63.996 63.100 0.011 0.000 0.874 193 P CB 0.073 31.788 31.700 0.025 0.000 0.790 194 W N -0.355 120.886 121.300 -0.098 0.000 2.342 194 W HA -0.222 4.438 4.660 0.000 0.000 0.297 194 W C 1.357 177.980 176.519 0.173 0.000 1.213 194 W CA 1.011 58.356 57.345 0.001 0.000 1.251 194 W CB -0.646 28.798 29.460 -0.027 0.000 1.136 194 W HN -0.122 nan 8.180 nan 0.000 0.526 195 F N 1.080 120.933 119.950 -0.161 0.000 2.171 195 F HA -0.129 4.398 4.527 0.000 0.000 0.300 195 F C 2.598 178.247 175.800 -0.252 0.000 1.090 195 F CA 1.214 59.053 58.000 -0.268 0.000 1.293 195 F CB -1.404 37.538 39.000 -0.097 0.000 1.013 195 F HN -0.071 nan 8.300 nan 0.000 0.486 196 R N -0.315 120.205 120.500 0.033 0.000 2.066 196 R HA -0.144 4.196 4.340 0.000 0.000 0.232 196 R C 2.153 178.400 176.300 -0.089 0.000 1.131 196 R CA 1.128 57.216 56.100 -0.020 0.000 0.955 196 R CB -0.971 29.332 30.300 0.005 0.000 0.851 196 R HN 0.216 nan 8.270 nan 0.000 0.432 197 L N 2.069 123.220 121.223 -0.119 0.000 2.141 197 L HA -0.121 4.219 4.340 0.000 0.000 0.209 197 L C 2.263 178.980 176.870 -0.254 0.000 1.094 197 L CA 1.553 56.323 54.840 -0.117 0.000 0.763 197 L CB -0.321 41.742 42.059 0.007 0.000 0.908 197 L HN 0.088 nan 8.230 nan 0.000 0.437 198 R N -1.338 118.818 120.500 -0.572 0.000 2.339 198 R HA 0.002 4.342 4.340 0.000 0.000 0.199 198 R C 0.513 176.741 176.300 -0.119 0.000 1.018 198 R CA 1.111 56.877 56.100 -0.557 0.000 1.036 198 R CB -0.568 29.070 30.300 -1.103 0.000 0.899 198 R HN 0.388 nan 8.270 nan 0.000 0.473 199 N N 0.755 119.371 118.700 -0.141 0.000 2.177 199 N HA 0.069 4.809 4.740 0.000 0.000 0.218 199 N C -0.837 174.615 175.510 -0.096 0.000 1.182 199 N CA -0.015 52.970 53.050 -0.108 0.000 0.882 199 N CB 0.895 39.321 38.487 -0.100 0.000 1.052 199 N HN 0.376 nan 8.380 nan 0.000 0.519 200 E N 1.399 121.558 120.200 -0.069 0.000 2.197 200 E HA 0.104 4.454 4.350 0.000 0.000 0.281 200 E C -0.195 176.388 176.600 -0.028 0.000 0.995 200 E CA -0.479 55.894 56.400 -0.045 0.000 0.808 200 E CB 1.808 31.494 29.700 -0.022 0.000 1.093 200 E HN 0.128 nan 8.360 nan 0.000 0.394 201 E N 1.792 121.970 120.200 -0.037 0.000 2.653 201 E HA 0.015 4.365 4.350 0.000 0.000 0.264 201 E C -1.284 175.333 176.600 0.028 0.000 0.949 201 E CA 0.097 56.486 56.400 -0.018 0.000 0.953 201 E CB 0.380 30.066 29.700 -0.024 0.000 0.925 201 E HN 0.499 nan 8.360 nan 0.000 0.475 202 A N 5.645 128.506 122.820 0.069 0.000 2.476 202 A HA 0.395 4.715 4.320 0.000 0.000 0.280 202 A C -0.310 177.408 177.584 0.222 0.000 1.081 202 A CA -0.628 51.484 52.037 0.125 0.000 0.753 202 A CB 0.660 19.743 19.000 0.137 0.000 1.248 202 A HN 0.676 nan 8.150 nan 0.000 0.424 203 L N 1.662 122.996 121.223 0.185 0.000 3.217 203 L HA 0.227 4.567 4.340 0.000 0.000 0.288 203 L C 0.713 177.679 176.870 0.161 0.000 1.202 203 L CA 0.463 55.398 54.840 0.158 0.000 1.027 203 L CB 0.837 42.870 42.059 -0.043 0.000 1.427 203 L HN 0.798 nan 8.230 nan 0.000 0.600 204 T N -5.319 109.359 114.554 0.207 0.000 2.916 204 T HA 0.445 4.795 4.350 0.000 0.000 0.292 204 T C -2.363 172.444 174.700 0.177 0.000 1.064 204 T CA -1.802 60.391 62.100 0.154 0.000 1.011 204 T CB 2.185 71.095 68.868 0.070 0.000 1.152 204 T HN -0.349 nan 8.240 nan 0.000 0.510 205 P HA -0.015 nan 4.420 nan 0.000 0.216 205 P C 1.585 178.913 177.300 0.047 0.000 1.150 205 P CA 1.457 64.607 63.100 0.084 0.000 0.837 205 P CB -0.243 31.492 31.700 0.058 0.000 0.786 206 A N -0.134 122.713 122.820 0.045 0.000 1.930 206 A HA -0.035 4.285 4.320 0.000 0.000 0.217 206 A C 2.297 179.909 177.584 0.046 0.000 1.175 206 A CA 1.811 53.868 52.037 0.032 0.000 0.627 206 A CB -1.484 17.532 19.000 0.026 0.000 0.815 206 A HN 0.190 nan 8.150 nan 0.000 0.443 207 A N -0.038 122.820 122.820 0.064 0.000 1.930 207 A HA -0.030 4.290 4.320 0.000 0.000 0.217 207 A C 1.962 179.594 177.584 0.081 0.000 1.175 207 A CA 1.544 53.629 52.037 0.080 0.000 0.627 207 A CB -0.420 18.639 19.000 0.098 0.000 0.815 207 A HN 0.392 nan 8.150 nan 0.000 0.443 208 I N -0.046 120.551 120.570 0.045 0.000 2.252 208 I HA -0.182 3.988 4.170 0.000 0.000 0.245 208 I C 2.890 179.018 176.117 0.017 0.000 1.102 208 I CA 1.335 62.634 61.300 -0.002 0.000 1.385 208 I CB -1.605 36.326 38.000 -0.114 0.000 1.064 208 I HN 0.352 nan 8.210 nan 0.000 0.414 209 A N 0.635 123.462 122.820 0.010 0.000 1.972 209 A HA -0.181 4.139 4.320 0.000 0.000 0.219 209 A C 2.469 180.095 177.584 0.070 0.000 1.169 209 A CA 1.165 53.208 52.037 0.010 0.000 0.635 209 A CB -0.521 18.471 19.000 -0.014 0.000 0.810 209 A HN 0.306 nan 8.150 nan 0.000 0.446 210 R N -0.814 119.736 120.500 0.084 0.000 2.092 210 R HA -0.111 4.229 4.340 0.000 0.000 0.231 210 R C 2.447 178.861 176.300 0.190 0.000 1.119 210 R CA 1.413 57.585 56.100 0.119 0.000 0.970 210 R CB -0.265 30.097 30.300 0.103 0.000 0.864 210 R HN 0.679 nan 8.270 nan 0.000 0.440 211 Q N -0.030 119.899 119.800 0.216 0.000 2.030 211 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 211 Q C 2.215 178.342 176.000 0.211 0.000 0.986 211 Q CA 1.760 57.766 55.803 0.338 0.000 0.843 211 Q CB -0.165 28.782 28.738 0.348 0.000 0.904 211 Q HN 0.351 nan 8.270 nan 0.000 0.420 212 A N 1.243 124.147 122.820 0.140 0.000 1.883 212 A HA -0.265 4.055 4.320 0.000 0.000 0.217 212 A C 1.814 179.555 177.584 0.261 0.000 1.186 212 A CA 1.831 53.945 52.037 0.128 0.000 0.624 212 A CB -0.528 18.390 19.000 -0.137 0.000 0.822 212 A HN 0.394 nan 8.150 nan 0.000 0.444 213 E N -0.406 119.987 120.200 0.321 0.000 2.072 213 E HA -0.065 4.285 4.350 0.000 0.000 0.191 213 E C 2.289 179.025 176.600 0.227 0.000 0.985 213 E CA 0.901 57.525 56.400 0.373 0.000 0.801 213 E CB -0.277 29.555 29.700 0.220 0.000 0.750 213 E HN 0.627 nan 8.360 nan 0.000 0.452 214 A N 1.422 124.352 122.820 0.183 0.000 1.930 214 A HA -0.023 4.297 4.320 0.000 0.000 0.217 214 A C 2.365 179.936 177.584 -0.021 0.000 1.175 214 A CA 1.435 53.564 52.037 0.154 0.000 0.627 214 A CB -0.481 18.734 19.000 0.358 0.000 0.815 214 A HN 0.277 nan 8.150 nan 0.000 0.443 215 A N -0.473 122.252 122.820 -0.158 0.000 1.898 215 A HA 0.028 4.348 4.320 0.000 0.000 0.216 215 A C 2.199 179.823 177.584 0.067 0.000 1.181 215 A CA 1.696 53.580 52.037 -0.255 0.000 0.620 215 A CB -0.859 17.934 19.000 -0.346 0.000 0.819 215 A HN 0.360 nan 8.150 nan 0.000 0.442 216 V N 0.547 120.516 119.914 0.092 0.000 2.343 216 V HA -0.246 3.874 4.120 0.000 0.000 0.247 216 V C 2.205 178.292 176.094 -0.011 0.000 1.051 216 V CA 2.329 64.657 62.300 0.047 0.000 1.036 216 V CB -0.870 30.986 31.823 0.054 0.000 0.654 216 V HN 0.469 nan 8.190 nan 0.000 0.451 217 D N -0.330 120.075 120.400 0.008 0.000 2.123 217 D HA -0.185 4.455 4.640 0.000 0.000 0.196 217 D C 2.354 178.557 176.300 -0.161 0.000 0.992 217 D CA 1.521 55.496 54.000 -0.042 0.000 0.833 217 D CB -0.190 40.602 40.800 -0.012 0.000 0.954 217 D HN 0.336 nan 8.370 nan 0.000 0.455 218 R N -1.281 119.052 120.500 -0.279 0.000 2.100 218 R HA -0.051 4.289 4.340 0.000 0.000 0.220 218 R C 1.316 177.202 176.300 -0.689 0.000 1.091 218 R CA 0.942 56.709 56.100 -0.555 0.000 0.986 218 R CB 0.077 29.874 30.300 -0.837 0.000 0.888 218 R HN 0.250 nan 8.270 nan 0.000 0.444 219 Y N -1.964 118.130 120.300 -0.344 0.000 2.444 219 Y HA 0.374 4.924 4.550 0.000 0.000 0.252 219 Y C 1.229 176.748 175.900 -0.634 0.000 1.091 219 Y CA 0.192 57.965 58.100 -0.546 0.000 1.276 219 Y CB 1.277 39.198 38.460 -0.898 0.000 1.170 219 Y HN 0.276 nan 8.280 nan 0.000 0.517 220 G N 0.252 108.853 108.800 -0.330 0.000 2.136 220 G HA2 -0.291 3.669 3.960 0.000 0.000 0.242 220 G HA3 -0.291 3.669 3.960 0.000 0.000 0.242 220 G C -0.117 174.628 174.900 -0.259 0.000 0.989 220 G CA -0.439 44.515 45.100 -0.243 0.000 0.682 220 G HN 0.125 nan 8.290 nan 0.000 0.522 221 F N 0.096 119.922 119.950 -0.206 0.000 2.628 221 F HA 0.376 4.903 4.527 0.000 0.000 0.362 221 F C 1.424 176.959 175.800 -0.441 0.000 1.148 221 F CA 0.871 58.645 58.000 -0.376 0.000 1.352 221 F CB 0.891 39.524 39.000 -0.612 0.000 1.081 221 F HN 0.228 nan 8.300 nan 0.000 0.605 222 A N 1.221 123.924 122.820 -0.194 0.000 2.545 222 A HA 0.334 4.654 4.320 0.000 0.000 0.263 222 A C -0.638 176.776 177.584 -0.283 0.000 1.202 222 A CA -0.172 51.748 52.037 -0.195 0.000 0.959 222 A CB -0.301 18.668 19.000 -0.051 0.000 1.124 222 A HN 0.728 nan 8.150 nan 0.000 0.543 223 D N -1.571 118.497 120.400 -0.552 0.000 2.819 223 D HA 0.669 5.309 4.640 0.000 0.000 0.232 223 D C -1.192 174.592 176.300 -0.861 0.000 1.160 223 D CA -0.061 53.672 54.000 -0.445 0.000 0.858 223 D CB 1.734 42.403 40.800 -0.218 0.000 1.610 223 D HN 0.118 nan 8.370 nan 0.000 0.481 224 F N 0.693 120.507 119.950 -0.227 0.000 2.588 224 F HA 0.523 5.050 4.527 0.000 0.000 0.310 224 F C -0.137 175.488 175.800 -0.290 0.000 1.082 224 F CA -1.053 56.777 58.000 -0.283 0.000 0.929 224 F CB 2.110 40.973 39.000 -0.230 0.000 1.254 224 F HN 0.006 nan 8.300 nan 0.000 0.455 225 K N 2.421 122.736 120.400 -0.142 0.000 2.443 225 K HA 0.704 5.024 4.320 0.000 0.000 0.252 225 K C -2.113 174.396 176.600 -0.153 0.000 0.933 225 K CA -0.807 55.333 56.287 -0.246 0.000 0.792 225 K CB 1.967 34.175 32.500 -0.487 0.000 1.185 225 K HN 0.637 nan 8.250 nan 0.000 0.425 226 L N 3.631 124.760 121.223 -0.157 0.000 2.295 226 L HA 0.452 4.792 4.340 0.000 0.000 0.285 226 L C -0.730 176.027 176.870 -0.189 0.000 1.035 226 L CA -0.263 54.477 54.840 -0.167 0.000 0.806 226 L CB 1.132 43.094 42.059 -0.161 0.000 1.214 226 L HN 0.621 nan 8.230 nan 0.000 0.426 227 K N 3.612 123.812 120.400 -0.335 0.000 2.378 227 K HA 0.530 4.850 4.320 0.000 0.000 0.288 227 K C 0.171 176.706 176.600 -0.109 0.000 1.057 227 K CA 0.408 56.499 56.287 -0.327 0.000 0.971 227 K CB 0.364 32.316 32.500 -0.913 0.000 0.975 227 K HN 0.822 nan 8.250 nan 0.000 0.475 228 G N 1.790 110.562 108.800 -0.046 0.000 2.736 228 G HA2 0.469 4.429 3.960 0.000 0.000 0.229 228 G HA3 0.469 4.429 3.960 0.000 0.000 0.229 228 G C 0.332 175.252 174.900 0.035 0.000 1.380 228 G CA -0.579 44.551 45.100 0.051 0.000 1.040 228 G HN 1.039 nan 8.290 nan 0.000 0.568 229 G N -2.337 106.477 108.800 0.023 0.000 2.160 229 G HA2 -0.055 3.905 3.960 0.000 0.000 0.251 229 G HA3 -0.055 3.905 3.960 0.000 0.000 0.251 229 G C 0.082 175.052 174.900 0.116 0.000 1.008 229 G CA 0.507 45.628 45.100 0.035 0.000 0.724 229 G HN 1.087 nan 8.290 nan 0.000 0.514 233 G N 0.821 109.665 108.800 0.073 0.000 2.476 233 G HA2 0.062 4.022 3.960 0.000 0.000 0.218 233 G HA3 0.062 4.022 3.960 0.000 0.000 0.218 233 G C 1.623 176.487 174.900 -0.061 0.000 1.164 233 G CA 2.014 47.097 45.100 -0.029 0.000 0.768 233 G HN 1.983 nan 8.290 nan 0.000 0.560 234 A N 0.800 123.560 122.820 -0.099 0.000 1.940 234 A HA -0.076 4.244 4.320 0.000 0.000 0.219 234 A C 2.095 179.682 177.584 0.004 0.000 1.176 234 A CA 2.138 54.137 52.037 -0.063 0.000 0.631 234 A CB -0.363 18.599 19.000 -0.063 0.000 0.814 234 A HN 0.309 nan 8.150 nan 0.000 0.446 235 D N 0.067 120.486 120.400 0.031 0.000 2.183 235 D HA -0.022 4.618 4.640 0.000 0.000 0.203 235 D C 0.937 177.314 176.300 0.128 0.000 0.969 235 D CA 0.575 54.609 54.000 0.058 0.000 0.842 235 D CB -0.146 40.672 40.800 0.030 0.000 0.957 235 D HN 0.646 nan 8.370 nan 0.000 0.484 239 A N 1.803 124.664 122.820 0.068 0.000 1.930 239 A HA -0.062 4.258 4.320 0.000 0.000 0.217 239 A C 1.958 179.534 177.584 -0.014 0.000 1.175 239 A CA 1.158 53.220 52.037 0.041 0.000 0.627 239 A CB -0.354 18.691 19.000 0.076 0.000 0.815 239 A HN 0.303 nan 8.150 nan 0.000 0.443 240 I N 0.172 120.738 120.570 -0.008 0.000 2.179 240 I HA -0.251 3.919 4.170 0.000 0.000 0.242 240 I C 2.954 179.044 176.117 -0.046 0.000 1.088 240 I CA 1.484 62.759 61.300 -0.042 0.000 1.357 240 I CB -1.647 36.334 38.000 -0.033 0.000 1.051 240 I HN 0.364 nan 8.210 nan 0.000 0.409 241 A N 0.910 123.715 122.820 -0.024 0.000 1.940 241 A HA -0.159 4.161 4.320 0.000 0.000 0.219 241 A C 2.556 180.127 177.584 -0.021 0.000 1.176 241 A CA 2.133 54.162 52.037 -0.014 0.000 0.631 241 A CB -0.736 18.267 19.000 0.005 0.000 0.814 241 A HN 0.439 nan 8.150 nan 0.000 0.446 242 A N -0.259 122.545 122.820 -0.026 0.000 1.930 242 A HA -0.015 4.305 4.320 0.000 0.000 0.217 242 A C 2.099 179.643 177.584 -0.066 0.000 1.175 242 A CA 1.371 53.386 52.037 -0.037 0.000 0.627 242 A CB -0.537 18.450 19.000 -0.022 0.000 0.815 242 A HN 0.496 nan 8.150 nan 0.000 0.443 243 I N -0.523 119.992 120.570 -0.092 0.000 2.226 243 I HA -0.231 3.939 4.170 0.000 0.000 0.245 243 I C 2.208 178.277 176.117 -0.081 0.000 1.100 243 I CA 1.235 62.443 61.300 -0.154 0.000 1.374 243 I CB -0.146 37.682 38.000 -0.287 0.000 1.057 243 I HN 0.158 nan 8.210 nan 0.000 0.413 244 K N 0.773 121.142 120.400 -0.051 0.000 2.296 244 K HA 0.057 4.377 4.320 0.000 0.000 0.200 244 K C 2.118 178.713 176.600 -0.009 0.000 1.048 244 K CA 1.069 57.358 56.287 0.004 0.000 0.966 244 K CB -0.180 32.326 32.500 0.010 0.000 0.754 244 K HN 0.277 nan 8.250 nan 0.000 0.466 245 A N 0.795 123.590 122.820 -0.042 0.000 1.933 245 A HA -0.162 4.158 4.320 0.000 0.000 0.218 245 A C 2.476 179.976 177.584 -0.139 0.000 1.175 245 A CA 1.438 53.438 52.037 -0.063 0.000 0.628 245 A CB -0.740 18.226 19.000 -0.057 0.000 0.814 245 A HN 0.344 nan 8.150 nan 0.000 0.444 246 C N -2.467 116.696 119.300 -0.229 0.000 2.475 246 C HA 0.206 4.666 4.460 0.000 0.000 0.279 246 C C 0.457 174.969 174.990 -0.797 0.000 1.322 246 C CA 0.017 58.705 59.018 -0.549 0.000 1.734 246 C CB -1.161 26.153 27.740 -0.711 0.000 2.005 246 C HN 0.494 nan 8.230 nan 0.000 0.495 247 F N 0.303 120.226 119.950 -0.045 0.000 2.660 247 F HA 0.336 4.863 4.527 0.000 0.000 0.352 247 F C -1.973 173.848 175.800 0.035 0.000 1.257 247 F CA -1.897 56.120 58.000 0.027 0.000 1.200 247 F CB 0.115 39.178 39.000 0.104 0.000 1.473 247 F HN -0.043 nan 8.300 nan 0.000 0.561 248 P HA -0.113 nan 4.420 nan 0.000 0.220 248 P C 0.716 178.087 177.300 0.119 0.000 1.148 248 P CA 1.400 64.557 63.100 0.094 0.000 0.803 248 P CB 0.344 32.075 31.700 0.052 0.000 0.782 249 D N -1.421 119.068 120.400 0.149 0.000 2.349 249 D HA 0.164 4.804 4.640 0.000 0.000 0.214 249 D C 0.825 177.213 176.300 0.146 0.000 1.063 249 D CA 0.068 54.145 54.000 0.128 0.000 0.847 249 D CB 0.027 40.893 40.800 0.109 0.000 0.933 249 D HN 0.076 nan 8.370 nan 0.000 0.513 250 A N 0.851 123.797 122.820 0.210 0.000 2.351 250 A HA 0.385 4.705 4.320 0.000 0.000 0.257 250 A C 0.453 178.130 177.584 0.155 0.000 1.087 250 A CA -0.288 51.880 52.037 0.218 0.000 0.798 250 A CB 0.564 19.824 19.000 0.434 0.000 1.033 250 A HN -0.025 nan 8.150 nan 0.000 0.488 251 R N 0.174 120.738 120.500 0.106 0.000 2.308 251 R HA 0.530 4.870 4.340 0.000 0.000 0.305 251 R C -0.208 176.126 176.300 0.055 0.000 1.053 251 R CA 0.228 56.368 56.100 0.066 0.000 0.957 251 R CB 1.333 31.669 30.300 0.059 0.000 1.022 251 R HN 0.816 nan 8.270 nan 0.000 0.461 252 A N 1.907 124.717 122.820 -0.016 0.000 2.401 252 A HA 0.637 4.957 4.320 0.000 0.000 0.310 252 A C -0.718 176.699 177.584 -0.278 0.000 1.075 252 A CA -0.550 51.445 52.037 -0.070 0.000 0.746 252 A CB 2.231 21.219 19.000 -0.020 0.000 1.277 252 A HN 0.563 nan 8.150 nan 0.000 0.425 253 T N 0.482 114.813 114.554 -0.372 0.000 2.883 253 T HA 0.618 4.968 4.350 0.000 0.000 0.296 253 T C -1.764 172.764 174.700 -0.286 0.000 1.117 253 T CA -0.353 61.447 62.100 -0.499 0.000 1.006 253 T CB 1.123 69.359 68.868 -1.055 0.000 1.191 253 T HN 1.085 nan 8.240 nan 0.000 0.508 254 L N 2.972 124.067 121.223 -0.215 0.000 2.346 254 L HA 0.750 5.090 4.340 0.000 0.000 0.276 254 L C -1.289 175.467 176.870 -0.191 0.000 1.006 254 L CA -0.338 54.418 54.840 -0.140 0.000 0.817 254 L CB 1.888 43.941 42.059 -0.011 0.000 1.272 254 L HN 0.644 nan 8.230 nan 0.000 0.421 255 D N 5.910 126.192 120.400 -0.195 0.000 2.438 255 D HA 0.467 5.107 4.640 0.000 0.000 0.257 255 D C -2.239 173.909 176.300 -0.254 0.000 1.148 255 D CA -2.002 51.866 54.000 -0.219 0.000 0.902 255 D CB 1.725 42.433 40.800 -0.153 0.000 1.062 255 D HN 0.319 nan 8.370 nan 0.000 0.518 256 P HA 0.140 nan 4.420 nan 0.000 0.253 256 P C -0.573 176.513 177.300 -0.357 0.000 1.260 256 P CA -0.004 62.780 63.100 -0.528 0.000 0.800 256 P CB -0.283 30.637 31.700 -1.301 0.000 1.162 257 N N -0.564 117.985 118.700 -0.253 0.000 2.721 257 N HA -0.193 4.547 4.740 0.000 0.000 0.249 257 N C 0.873 176.294 175.510 -0.147 0.000 1.072 257 N CA 0.606 53.568 53.050 -0.146 0.000 0.710 257 N CB -1.579 36.882 38.487 -0.044 0.000 0.993 257 N HN 0.343 nan 8.380 nan 0.000 0.547 258 G N -1.840 106.820 108.800 -0.232 0.000 2.168 258 G HA2 -0.310 3.650 3.960 0.000 0.000 0.263 258 G HA3 -0.310 3.650 3.960 0.000 0.000 0.263 258 G C 1.080 175.899 174.900 -0.134 0.000 0.977 258 G CA 0.719 45.716 45.100 -0.172 0.000 0.659 258 G HN 0.885 nan 8.290 nan 0.000 0.533 259 A N -0.785 121.915 122.820 -0.201 0.000 1.969 259 A HA 0.272 4.592 4.320 0.000 0.000 0.218 259 A C 1.277 178.906 177.584 0.074 0.000 1.169 259 A CA 1.210 53.198 52.037 -0.083 0.000 0.635 259 A CB -0.252 18.701 19.000 -0.079 0.000 0.810 259 A HN 0.604 nan 8.150 nan 0.000 0.445 260 W N 1.015 122.307 121.300 -0.012 0.000 2.150 260 W HA 0.445 5.105 4.660 0.000 0.000 0.341 260 W C 0.954 177.470 176.519 -0.004 0.000 1.276 260 W CA -0.769 56.572 57.345 -0.006 0.000 1.238 260 W CB -0.097 29.360 29.460 -0.004 0.000 1.128 260 W HN 0.322 nan 8.180 nan 0.000 0.581 261 S N 1.237 117.083 115.700 0.243 0.000 2.624 261 S HA 0.131 4.601 4.470 0.000 0.000 0.263 261 S C 0.908 175.607 174.600 0.164 0.000 1.287 261 S CA -0.633 57.655 58.200 0.148 0.000 0.990 261 S CB 0.957 64.214 63.200 0.094 0.000 0.950 261 S HN 0.424 nan 8.310 nan 0.000 0.561 262 L N 0.864 122.162 121.223 0.125 0.000 2.013 262 L HA -0.118 4.222 4.340 0.000 0.000 0.212 262 L C 1.824 178.778 176.870 0.140 0.000 1.073 262 L CA 2.174 57.101 54.840 0.145 0.000 0.753 262 L CB -1.160 40.951 42.059 0.086 0.000 0.890 262 L HN 0.775 nan 8.230 nan 0.000 0.432 263 D N -0.489 119.959 120.400 0.081 0.000 2.117 263 D HA -0.184 4.456 4.640 0.000 0.000 0.197 263 D C 2.084 178.403 176.300 0.032 0.000 0.987 263 D CA 1.528 55.556 54.000 0.046 0.000 0.829 263 D CB -0.085 40.729 40.800 0.022 0.000 0.961 263 D HN 0.546 nan 8.370 nan 0.000 0.460 264 E N 0.801 121.018 120.200 0.027 0.000 2.077 264 E HA -0.138 4.212 4.350 0.000 0.000 0.193 264 E C 2.123 178.666 176.600 -0.095 0.000 0.989 264 E CA 1.071 57.434 56.400 -0.063 0.000 0.800 264 E CB -0.053 29.605 29.700 -0.069 0.000 0.746 264 E HN 0.190 nan 8.360 nan 0.000 0.452 265 A N 0.887 123.780 122.820 0.122 0.000 1.902 265 A HA -0.139 4.181 4.320 0.000 0.000 0.217 265 A C 2.509 180.295 177.584 0.336 0.000 1.181 265 A CA 1.193 53.423 52.037 0.322 0.000 0.623 265 A CB -0.636 18.664 19.000 0.499 0.000 0.818 265 A HN 0.119 nan 8.150 nan 0.000 0.443 266 V N -0.083 119.981 119.914 0.249 0.000 2.343 266 V HA -0.230 3.890 4.120 0.000 0.000 0.247 266 V C 3.046 179.145 176.094 0.009 0.000 1.051 266 V CA 1.838 64.190 62.300 0.087 0.000 1.036 266 V CB -1.275 30.559 31.823 0.019 0.000 0.654 266 V HN 0.615 nan 8.190 nan 0.000 0.451 267 A N -0.041 122.769 122.820 -0.016 0.000 1.883 267 A HA -0.158 4.162 4.320 0.000 0.000 0.217 267 A C 2.150 179.685 177.584 -0.082 0.000 1.186 267 A CA 1.655 53.658 52.037 -0.057 0.000 0.624 267 A CB -0.524 18.430 19.000 -0.077 0.000 0.822 267 A HN 0.389 nan 8.150 nan 0.000 0.444 268 L N -0.854 120.284 121.223 -0.142 0.000 2.141 268 L HA -0.141 4.199 4.340 0.000 0.000 0.209 268 L C 2.310 179.148 176.870 -0.054 0.000 1.094 268 L CA 1.566 56.291 54.840 -0.192 0.000 0.763 268 L CB -1.435 40.315 42.059 -0.515 0.000 0.908 268 L HN 0.543 nan 8.230 nan 0.000 0.437 269 C N -2.040 117.288 119.300 0.047 0.000 2.791 269 C HA 0.146 4.606 4.460 0.000 0.000 0.288 269 C C 1.690 176.693 174.990 0.020 0.000 1.271 269 C CA -0.758 58.325 59.018 0.108 0.000 1.726 269 C CB -0.048 27.899 27.740 0.345 0.000 2.145 269 C HN 0.303 nan 8.230 nan 0.000 0.572 270 R N 1.180 121.663 120.500 -0.027 0.000 2.537 270 R HA 0.301 4.641 4.340 0.000 0.000 0.281 270 R C 1.289 177.583 176.300 -0.009 0.000 0.988 270 R CA 1.414 57.482 56.100 -0.053 0.000 1.077 270 R CB -0.080 30.185 30.300 -0.058 0.000 0.932 270 R HN 0.603 nan 8.270 nan 0.000 0.409 271 G N 3.067 111.868 108.800 0.003 0.000 2.168 271 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 271 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 271 G C 0.278 175.249 174.900 0.120 0.000 0.997 271 G CA 0.444 45.576 45.100 0.052 0.000 0.708 271 G HN 0.627 nan 8.290 nan 0.000 0.520 272 Q N -0.274 119.557 119.800 0.052 0.000 2.189 272 Q HA 0.318 4.658 4.340 0.000 0.000 0.221 272 Q C 2.101 178.021 176.000 -0.132 0.000 0.848 272 Q CA 0.524 56.293 55.803 -0.056 0.000 1.007 272 Q CB 0.412 29.107 28.738 -0.071 0.000 1.116 272 Q HN 0.533 nan 8.270 nan 0.000 0.481 273 G N 1.287 110.104 108.800 0.028 0.000 2.448 273 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 273 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 273 G C 1.243 176.159 174.900 0.027 0.000 1.127 273 G CA 0.944 46.066 45.100 0.037 0.000 0.766 273 G HN 0.533 nan 8.290 nan 0.000 0.552 274 H N -0.705 118.379 119.070 0.023 0.000 2.495 274 H HA 0.125 4.681 4.556 0.000 0.000 0.287 274 H C 2.075 177.417 175.328 0.023 0.000 1.033 274 H CA 0.570 56.631 56.048 0.022 0.000 1.307 274 H CB -0.229 29.543 29.762 0.016 0.000 1.401 274 H HN 0.261 nan 8.280 nan 0.000 0.555 275 L N 0.679 121.604 121.223 -0.497 0.000 2.200 275 L HA 0.228 4.568 4.340 0.000 0.000 0.200 275 L C 0.893 177.677 176.870 -0.144 0.000 1.072 275 L CA 0.694 55.356 54.840 -0.296 0.000 0.787 275 L CB -0.128 41.714 42.059 -0.362 0.000 0.957 275 L HN 0.113 nan 8.230 nan 0.000 0.459 276 L N -0.629 120.519 121.223 -0.124 0.000 2.262 276 L HA 0.363 4.703 4.340 0.000 0.000 0.288 276 L C 1.275 178.122 176.870 -0.039 0.000 1.035 276 L CA -0.350 54.440 54.840 -0.083 0.000 0.820 276 L CB 1.294 43.333 42.059 -0.034 0.000 1.204 276 L HN 0.055 nan 8.230 nan 0.000 0.424 277 A N 4.492 127.276 122.820 -0.061 0.000 1.972 277 A HA -0.050 4.270 4.320 0.000 0.000 0.219 277 A C 0.423 178.105 177.584 0.162 0.000 1.169 277 A CA 1.409 53.473 52.037 0.044 0.000 0.635 277 A CB -0.235 18.802 19.000 0.062 0.000 0.810 277 A HN 0.757 nan 8.150 nan 0.000 0.446 278 Y N -5.559 114.751 120.300 0.017 0.000 2.677 278 Y HA 0.635 5.185 4.550 0.000 0.000 0.334 278 Y C -0.731 175.186 175.900 0.027 0.000 1.196 278 Y CA -1.403 56.714 58.100 0.028 0.000 1.059 278 Y CB 0.551 39.010 38.460 -0.002 0.000 1.315 278 Y HN 0.198 nan 8.280 nan 0.000 0.455 279 A N 1.684 124.649 122.820 0.241 0.000 2.287 279 A HA 0.545 4.865 4.320 0.000 0.000 0.317 279 A C -0.929 176.702 177.584 0.080 0.000 1.220 279 A CA -0.628 51.468 52.037 0.100 0.000 0.835 279 A CB 0.903 19.992 19.000 0.148 0.000 1.180 279 A HN 0.746 nan 8.150 nan 0.000 0.500 280 E N 2.976 123.172 120.200 -0.006 0.000 2.115 280 E HA 0.258 4.608 4.350 0.000 0.000 0.282 280 E C -0.829 175.665 176.600 -0.178 0.000 0.987 280 E CA -0.499 55.882 56.400 -0.031 0.000 0.797 280 E CB 0.319 30.018 29.700 -0.002 0.000 1.086 280 E HN 0.647 nan 8.360 nan 0.000 0.397 281 D N 5.167 125.454 120.400 -0.188 0.000 2.740 281 D HA -0.152 4.488 4.640 0.000 0.000 0.231 281 D C -1.742 174.349 176.300 -0.348 0.000 1.194 281 D CA 0.322 54.182 54.000 -0.233 0.000 0.673 281 D CB -0.340 40.347 40.800 -0.187 0.000 0.995 281 D HN 0.517 nan 8.370 nan 0.000 0.411 282 P HA -0.085 nan 4.420 nan 0.000 0.221 282 P C 0.767 177.886 177.300 -0.302 0.000 1.150 282 P CA 0.970 63.775 63.100 -0.492 0.000 0.800 282 P CB 0.139 31.514 31.700 -0.540 0.000 0.787 283 C N -3.787 115.373 119.300 -0.233 0.000 3.239 283 C HA 0.890 5.350 4.460 0.000 0.000 0.329 283 C C 0.387 175.337 174.990 -0.066 0.000 1.252 283 C CA -0.528 58.444 59.018 -0.076 0.000 1.323 283 C CB 1.572 29.331 27.740 0.031 0.000 1.663 283 C HN 0.283 nan 8.230 nan 0.000 0.487 284 G N 0.174 108.962 108.800 -0.019 0.000 3.212 284 G HA2 0.897 4.857 3.960 0.000 0.000 0.188 284 G HA3 0.897 4.857 3.960 0.000 0.000 0.188 284 G C -3.023 171.899 174.900 0.036 0.000 1.254 284 G CA -1.216 43.883 45.100 -0.002 0.000 0.957 284 G HN 0.752 nan 8.290 nan 0.000 0.596 285 P HA 0.190 nan 4.420 nan 0.000 0.266 285 P C -0.796 176.551 177.300 0.078 0.000 1.195 285 P CA 0.590 63.733 63.100 0.072 0.000 0.768 285 P CB 0.773 32.506 31.700 0.055 0.000 0.838 286 E N 0.070 120.341 120.200 0.118 0.000 2.388 286 E HA 0.449 4.799 4.350 0.000 0.000 0.282 286 E C -0.051 176.659 176.600 0.183 0.000 1.026 286 E CA -0.943 55.526 56.400 0.115 0.000 0.820 286 E CB 0.387 30.144 29.700 0.096 0.000 1.226 286 E HN 0.512 nan 8.360 nan 0.000 0.432 287 G N 0.801 109.679 108.800 0.129 0.000 2.203 287 G HA2 -0.073 3.887 3.960 0.000 0.000 0.263 287 G HA3 -0.073 3.887 3.960 0.000 0.000 0.263 287 G C 1.037 175.961 174.900 0.039 0.000 1.012 287 G CA 1.047 46.228 45.100 0.135 0.000 0.749 287 G HN 1.933 nan 8.290 nan 0.000 0.512 288 G N -2.655 106.137 108.800 -0.013 0.000 2.175 288 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 288 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 288 G C 0.332 175.097 174.900 -0.224 0.000 0.982 288 G CA 0.646 45.661 45.100 -0.140 0.000 0.641 288 G HN 1.244 nan 8.290 nan 0.000 0.527 289 Y N 2.106 122.413 120.300 0.012 0.000 2.299 289 Y HA 0.534 5.084 4.550 0.000 0.000 0.326 289 Y C 1.325 177.232 175.900 0.012 0.000 1.164 289 Y CA -0.005 58.103 58.100 0.013 0.000 1.234 289 Y CB 1.301 39.774 38.460 0.023 0.000 1.219 289 Y HN 0.357 nan 8.280 nan 0.000 0.497 290 S N 0.563 116.352 115.700 0.147 0.000 2.624 290 S HA 0.238 4.708 4.470 0.000 0.000 0.263 290 S C 1.451 176.111 174.600 0.100 0.000 1.287 290 S CA -0.341 57.912 58.200 0.088 0.000 0.990 290 S CB 1.024 64.255 63.200 0.051 0.000 0.950 290 S HN 0.940 nan 8.310 nan 0.000 0.561 291 G N 0.479 109.320 108.800 0.068 0.000 2.432 291 G HA2 -0.161 3.799 3.960 0.000 0.000 0.219 291 G HA3 -0.161 3.799 3.960 0.000 0.000 0.219 291 G C 1.542 176.478 174.900 0.059 0.000 1.135 291 G CA 0.398 45.530 45.100 0.053 0.000 0.767 291 G HN 0.774 nan 8.290 nan 0.000 0.550 292 R N 0.224 120.768 120.500 0.073 0.000 2.075 292 R HA 0.032 4.372 4.340 0.000 0.000 0.232 292 R C 2.541 178.896 176.300 0.092 0.000 1.126 292 R CA 1.346 57.497 56.100 0.085 0.000 0.963 292 R CB -0.239 30.126 30.300 0.108 0.000 0.858 292 R HN 0.427 nan 8.270 nan 0.000 0.435 293 E N 0.239 120.502 120.200 0.105 0.000 2.077 293 E HA -0.097 4.253 4.350 0.000 0.000 0.193 293 E C 0.754 177.392 176.600 0.063 0.000 0.989 293 E CA 0.839 57.306 56.400 0.111 0.000 0.800 293 E CB 0.029 29.849 29.700 0.201 0.000 0.746 293 E HN 0.003 nan 8.360 nan 0.000 0.452 297 E N -0.448 119.797 120.200 0.074 0.000 2.072 297 E HA -0.068 4.282 4.350 0.000 0.000 0.190 297 E C 1.631 178.276 176.600 0.075 0.000 0.982 297 E CA 1.430 57.853 56.400 0.039 0.000 0.803 297 E CB -0.200 29.489 29.700 -0.019 0.000 0.755 297 E HN 0.653 nan 8.360 nan 0.000 0.453 298 F N 2.051 122.004 119.950 0.005 0.000 2.095 298 F HA -0.229 4.298 4.527 0.000 0.000 0.298 298 F C 2.433 178.251 175.800 0.029 0.000 1.104 298 F CA 1.715 59.730 58.000 0.025 0.000 1.232 298 F CB 0.004 39.032 39.000 0.047 0.000 0.987 298 F HN -0.207 nan 8.300 nan 0.000 0.475 299 R N 0.347 120.956 120.500 0.181 0.000 2.081 299 R HA -0.197 4.143 4.340 0.000 0.000 0.235 299 R C 2.612 178.876 176.300 -0.060 0.000 1.131 299 R CA 1.753 57.896 56.100 0.071 0.000 0.960 299 R CB -0.434 29.961 30.300 0.159 0.000 0.856 299 R HN 0.314 nan 8.270 nan 0.000 0.436 300 R N -0.265 120.216 120.500 -0.033 0.000 2.092 300 R HA -0.072 4.268 4.340 0.000 0.000 0.231 300 R C 2.030 178.276 176.300 -0.091 0.000 1.119 300 R CA 1.457 57.530 56.100 -0.044 0.000 0.970 300 R CB -0.208 30.081 30.300 -0.019 0.000 0.864 300 R HN 0.320 nan 8.270 nan 0.000 0.440 301 A N -0.381 122.357 122.820 -0.137 0.000 1.968 301 A HA -0.103 4.217 4.320 0.000 0.000 0.217 301 A C 2.000 179.459 177.584 -0.209 0.000 1.169 301 A CA 1.771 53.716 52.037 -0.154 0.000 0.638 301 A CB -0.330 18.584 19.000 -0.142 0.000 0.812 301 A HN 0.597 nan 8.150 nan 0.000 0.446 302 T N -5.960 108.391 114.554 -0.338 0.000 2.990 302 T HA 0.407 4.757 4.350 0.000 0.000 0.249 302 T C 1.519 176.104 174.700 -0.191 0.000 1.039 302 T CA 1.141 63.040 62.100 -0.335 0.000 1.036 302 T CB 0.148 68.632 68.868 -0.640 0.000 0.994 302 T HN 1.631 nan 8.240 nan 0.000 0.489 303 G N 1.902 110.612 108.800 -0.151 0.000 2.168 303 G HA2 -0.192 3.768 3.960 0.000 0.000 0.263 303 G HA3 -0.192 3.768 3.960 0.000 0.000 0.263 303 G C 0.058 174.947 174.900 -0.019 0.000 0.977 303 G CA 0.229 45.293 45.100 -0.060 0.000 0.659 303 G HN 0.604 nan 8.290 nan 0.000 0.533 304 I N 1.584 122.133 120.570 -0.034 0.000 2.371 304 I HA 0.271 4.441 4.170 0.000 0.000 0.290 304 I C -1.778 174.445 176.117 0.177 0.000 1.028 304 I CA -2.494 58.859 61.300 0.088 0.000 1.345 304 I CB 0.734 38.827 38.000 0.156 0.000 1.407 304 I HN -0.140 nan 8.210 nan 0.000 0.501 305 P HA 0.101 nan 4.420 nan 0.000 0.269 305 P C -0.322 177.110 177.300 0.220 0.000 1.209 305 P CA 0.019 63.216 63.100 0.162 0.000 0.776 305 P CB 0.409 32.187 31.700 0.129 0.000 0.876 306 T N -0.822 113.827 114.554 0.159 0.000 2.855 306 T HA 0.803 5.153 4.350 0.000 0.000 0.281 306 T C -0.481 174.229 174.700 0.017 0.000 1.007 306 T CA -0.860 61.319 62.100 0.131 0.000 1.009 306 T CB 1.647 70.590 68.868 0.125 0.000 0.983 306 T HN 0.394 nan 8.240 nan 0.000 0.455 307 A N 1.649 124.472 122.820 0.005 0.000 2.350 307 A HA 0.946 5.266 4.320 0.000 0.000 0.318 307 A C 0.001 177.531 177.584 -0.090 0.000 1.132 307 A CA -0.927 51.043 52.037 -0.112 0.000 0.811 307 A CB 1.912 20.792 19.000 -0.200 0.000 1.313 307 A HN 1.087 nan 8.150 nan 0.000 0.454 308 T N 0.392 114.870 114.554 -0.126 0.000 2.942 308 T HA 0.511 4.861 4.350 0.000 0.000 0.327 308 T C -1.375 173.225 174.700 -0.167 0.000 1.360 308 T CA -0.713 61.312 62.100 -0.125 0.000 1.055 308 T CB 0.807 69.624 68.868 -0.083 0.000 1.261 308 T HN 1.020 nan 8.240 nan 0.000 0.485 312 A N 1.818 124.673 122.820 0.058 0.000 3.410 312 A HA 0.591 4.911 4.320 0.000 0.000 0.276 312 A C 0.735 178.447 177.584 0.214 0.000 0.995 312 A CA 0.434 52.539 52.037 0.112 0.000 0.934 312 A CB -0.455 18.599 19.000 0.090 0.000 1.191 312 A HN 0.421 nan 8.150 nan 0.000 0.511 313 T N -2.884 111.748 114.554 0.129 0.000 3.069 313 T HA 0.340 4.690 4.350 0.000 0.000 0.252 313 T C 0.204 174.712 174.700 -0.320 0.000 1.053 313 T CA 0.731 62.891 62.100 0.100 0.000 0.964 313 T CB -0.378 68.491 68.868 0.002 0.000 1.005 313 T HN 0.607 nan 8.240 nan 0.000 0.532 314 D N -1.738 118.476 120.400 -0.310 0.000 2.664 314 D HA 0.281 4.921 4.640 0.000 0.000 0.292 314 D C -0.058 176.111 176.300 -0.219 0.000 1.214 314 D CA -1.182 52.454 54.000 -0.606 0.000 0.932 314 D CB -0.069 40.550 40.800 -0.301 0.000 1.420 314 D HN 0.025 nan 8.370 nan 0.000 0.471 315 W N -0.214 121.038 121.300 -0.080 0.000 2.425 315 W HA 0.121 4.781 4.660 -0.000 0.000 0.277 315 W C 2.530 179.086 176.519 0.060 0.000 1.231 315 W CA 0.653 58.061 57.345 0.106 0.000 1.248 315 W CB -0.026 29.491 29.460 0.096 0.000 1.117 315 W HN 0.384 nan 8.180 nan 0.000 0.568 316 R N 0.754 121.381 120.500 0.211 0.000 2.073 316 R HA -0.118 4.222 4.340 0.000 0.000 0.234 316 R C 1.141 177.505 176.300 0.107 0.000 1.134 316 R CA 1.168 57.343 56.100 0.126 0.000 0.952 316 R CB -0.373 29.994 30.300 0.112 0.000 0.850 316 R HN 0.207 nan 8.270 nan 0.000 0.433 320 H N 1.027 120.177 119.070 0.133 0.000 2.428 320 H HA 0.263 4.819 4.556 0.000 0.000 0.296 320 H C 1.835 177.227 175.328 0.106 0.000 1.062 320 H CA 1.501 57.615 56.048 0.109 0.000 1.350 320 H CB -0.126 29.691 29.762 0.092 0.000 1.403 320 H HN 0.292 nan 8.280 nan 0.000 0.533 321 A N 0.875 123.818 122.820 0.204 0.000 1.898 321 A HA -0.094 4.226 4.320 0.000 0.000 0.216 321 A C 2.814 180.481 177.584 0.139 0.000 1.181 321 A CA 1.515 53.643 52.037 0.152 0.000 0.620 321 A CB -0.800 18.273 19.000 0.122 0.000 0.819 321 A HN 0.201 nan 8.150 nan 0.000 0.442 322 V N -0.151 119.856 119.914 0.155 0.000 2.307 322 V HA -0.215 3.905 4.120 0.000 0.000 0.245 322 V C 2.653 178.832 176.094 0.140 0.000 1.045 322 V CA 2.294 64.697 62.300 0.171 0.000 1.024 322 V CB -0.790 31.189 31.823 0.261 0.000 0.651 322 V HN 0.583 nan 8.190 nan 0.000 0.449 323 R N 0.281 120.865 120.500 0.141 0.000 2.091 323 R HA -0.097 4.243 4.340 0.000 0.000 0.238 323 R C 1.962 178.324 176.300 0.103 0.000 1.136 323 R CA 1.717 57.886 56.100 0.114 0.000 0.959 323 R CB -0.681 29.700 30.300 0.135 0.000 0.856 323 R HN 0.504 nan 8.270 nan 0.000 0.437 324 L N 0.374 121.669 121.223 0.121 0.000 2.478 324 L HA 0.045 4.385 4.340 0.000 0.000 0.223 324 L C 0.368 177.289 176.870 0.085 0.000 1.140 324 L CA 0.419 55.320 54.840 0.102 0.000 0.842 324 L CB -0.221 41.906 42.059 0.115 0.000 0.953 324 L HN 0.334 nan 8.230 nan 0.000 0.452 325 Q N -0.923 118.929 119.800 0.087 0.000 2.463 325 Q HA -0.266 4.074 4.340 0.000 0.000 0.299 325 Q C 1.052 177.101 176.000 0.082 0.000 1.353 325 Q CA 0.372 56.222 55.803 0.078 0.000 0.828 325 Q CB -1.189 27.584 28.738 0.059 0.000 1.157 325 Q HN 0.607 nan 8.270 nan 0.000 0.436 326 A N -0.662 122.212 122.820 0.089 0.000 2.132 326 A HA 0.293 4.613 4.320 0.000 0.000 0.213 326 A C 0.647 178.279 177.584 0.079 0.000 1.154 326 A CA 0.718 52.809 52.037 0.089 0.000 0.753 326 A CB 0.944 19.998 19.000 0.090 0.000 0.826 326 A HN 0.171 nan 8.150 nan 0.000 0.469 327 V N 0.723 120.677 119.914 0.067 0.000 2.524 327 V HA 0.201 4.321 4.120 0.000 0.000 0.297 327 V C -0.419 175.693 176.094 0.030 0.000 1.035 327 V CA -0.664 61.658 62.300 0.038 0.000 0.867 327 V CB 1.674 33.509 31.823 0.019 0.000 1.004 327 V HN 0.392 nan 8.190 nan 0.000 0.426 328 D N 3.586 123.994 120.400 0.014 0.000 2.213 328 D HA 0.161 4.801 4.640 0.000 0.000 0.205 328 D C 0.461 176.728 176.300 -0.056 0.000 0.961 328 D CA 1.387 55.387 54.000 0.001 0.000 0.853 328 D CB 1.014 41.821 40.800 0.011 0.000 0.967 328 D HN 0.426 nan 8.370 nan 0.000 0.496 329 I N 2.163 122.660 120.570 -0.122 0.000 2.623 329 I HA 0.186 4.356 4.170 0.000 0.000 0.275 329 I C -2.695 173.284 176.117 -0.231 0.000 1.108 329 I CA -1.928 59.239 61.300 -0.222 0.000 1.120 329 I CB 2.267 40.012 38.000 -0.425 0.000 1.249 329 I HN -0.367 nan 8.210 nan 0.000 0.500 330 P HA 0.228 nan 4.420 nan 0.000 0.276 330 P C -0.591 176.483 177.300 -0.377 0.000 1.253 330 P CA -0.020 62.941 63.100 -0.231 0.000 0.766 330 P CB 0.555 32.127 31.700 -0.214 0.000 0.845 331 L N 2.819 123.852 121.223 -0.316 0.000 2.290 331 L HA 0.599 4.939 4.340 0.000 0.000 0.284 331 L C 0.661 177.382 176.870 -0.249 0.000 1.078 331 L CA -0.490 54.145 54.840 -0.341 0.000 0.815 331 L CB 0.901 42.864 42.059 -0.161 0.000 1.162 331 L HN 0.339 nan 8.230 nan 0.000 0.435 332 A N 2.289 124.798 122.820 -0.518 0.000 2.763 332 A HA 0.238 4.558 4.320 0.000 0.000 0.325 332 A C -0.556 176.882 177.584 -0.244 0.000 1.209 332 A CA -0.617 51.030 52.037 -0.650 0.000 0.764 332 A CB 0.244 18.458 19.000 -1.311 0.000 1.120 332 A HN 0.667 nan 8.150 nan 0.000 0.463 333 D N 3.380 123.686 120.400 -0.156 0.000 2.520 333 D HA 0.070 4.710 4.640 0.000 0.000 0.243 333 D C -1.373 175.118 176.300 0.318 0.000 1.160 333 D CA -1.181 52.826 54.000 0.013 0.000 0.877 333 D CB 1.118 41.756 40.800 -0.270 0.000 1.150 333 D HN 0.201 nan 8.370 nan 0.000 0.494 334 P HA -0.136 nan 4.420 nan 0.000 0.219 334 P C 0.605 177.912 177.300 0.013 0.000 1.146 334 P CA 1.277 64.438 63.100 0.103 0.000 0.808 334 P CB 0.045 31.694 31.700 -0.086 0.000 0.779 335 H N -2.797 116.333 119.070 0.100 0.000 2.456 335 H HA -0.041 4.515 4.556 0.000 0.000 0.296 335 H C 1.205 176.467 175.328 -0.111 0.000 1.079 335 H CA 1.179 57.206 56.048 -0.035 0.000 1.322 335 H CB -0.677 29.038 29.762 -0.077 0.000 1.388 335 H HN 0.195 nan 8.280 nan 0.000 0.538 336 F N -3.042 117.057 119.950 0.248 0.000 2.678 336 F HA 0.118 4.645 4.527 0.000 0.000 0.291 336 F C 0.849 176.709 175.800 0.101 0.000 1.123 336 F CA -0.115 57.994 58.000 0.181 0.000 1.395 336 F CB 0.240 39.377 39.000 0.228 0.000 1.121 336 F HN 0.103 nan 8.300 nan 0.000 0.592 337 W N 0.951 122.391 121.300 0.233 0.000 3.220 337 W HA 0.265 4.925 4.660 0.000 0.000 0.328 337 W C 0.913 177.524 176.519 0.153 0.000 1.205 337 W CA 0.856 58.311 57.345 0.183 0.000 1.773 337 W CB -0.426 29.133 29.460 0.165 0.000 1.086 337 W HN 0.035 nan 8.180 nan 0.000 0.622 341 G N 0.726 109.691 108.800 0.276 0.000 2.402 341 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 341 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 341 G C 1.320 176.505 174.900 0.475 0.000 1.162 341 G CA 1.318 46.711 45.100 0.488 0.000 0.777 341 G HN 0.265 nan 8.290 nan 0.000 0.539 342 S N -0.272 115.634 115.700 0.344 0.000 2.359 342 S HA -0.129 4.341 4.470 0.000 0.000 0.224 342 S C 2.513 177.154 174.600 0.067 0.000 1.035 342 S CA 1.624 59.950 58.200 0.209 0.000 1.018 342 S CB -0.335 63.034 63.200 0.282 0.000 0.876 342 S HN 0.111 nan 8.310 nan 0.000 0.448 343 V N 1.920 121.820 119.914 -0.025 0.000 2.407 343 V HA -0.116 4.004 4.120 0.000 0.000 0.248 343 V C 2.622 178.640 176.094 -0.126 0.000 1.055 343 V CA 2.146 64.317 62.300 -0.216 0.000 1.049 343 V CB -0.753 30.981 31.823 -0.149 0.000 0.662 343 V HN 0.465 nan 8.190 nan 0.000 0.455 344 R N -0.327 120.211 120.500 0.063 0.000 2.105 344 R HA -0.188 4.152 4.340 0.000 0.000 0.239 344 R C 2.231 178.667 176.300 0.227 0.000 1.135 344 R CA 1.713 57.896 56.100 0.138 0.000 0.967 344 R CB -0.332 30.102 30.300 0.223 0.000 0.861 344 R HN 0.452 nan 8.270 nan 0.000 0.442 345 L N 0.387 121.767 121.223 0.261 0.000 2.093 345 L HA -0.014 4.326 4.340 0.000 0.000 0.208 345 L C 2.171 179.015 176.870 -0.045 0.000 1.085 345 L CA 2.034 56.907 54.840 0.054 0.000 0.755 345 L CB -0.557 41.286 42.059 -0.361 0.000 0.904 345 L HN 0.223 nan 8.230 nan 0.000 0.435 346 A N -1.109 121.548 122.820 -0.272 0.000 1.933 346 A HA -0.247 4.073 4.320 0.000 0.000 0.218 346 A C 2.191 179.617 177.584 -0.263 0.000 1.175 346 A CA 1.794 53.504 52.037 -0.545 0.000 0.628 346 A CB -0.518 17.689 19.000 -1.322 0.000 0.814 346 A HN 0.651 nan 8.150 nan 0.000 0.444 347 Q N -1.188 118.490 119.800 -0.202 0.000 2.079 347 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 347 Q C 2.071 177.988 176.000 -0.138 0.000 0.974 347 Q CA 1.352 57.070 55.803 -0.143 0.000 0.840 347 Q CB -0.313 28.357 28.738 -0.113 0.000 0.898 347 Q HN 0.552 nan 8.270 nan 0.000 0.430 348 L N 0.374 121.510 121.223 -0.145 0.000 2.042 348 L HA -0.210 4.130 4.340 0.000 0.000 0.210 348 L C 2.143 178.893 176.870 -0.199 0.000 1.076 348 L CA 1.659 56.326 54.840 -0.289 0.000 0.749 348 L CB -0.593 41.317 42.059 -0.248 0.000 0.893 348 L HN 0.317 nan 8.230 nan 0.000 0.432 349 C N -0.669 118.591 119.300 -0.066 0.000 2.413 349 C HA -0.154 4.306 4.460 0.000 0.000 0.276 349 C C 2.897 177.912 174.990 0.042 0.000 1.236 349 C CA 0.950 59.984 59.018 0.027 0.000 1.735 349 C CB -1.076 26.714 27.740 0.084 0.000 2.031 349 C HN 0.557 nan 8.230 nan 0.000 0.474 350 R N 1.312 121.811 120.500 -0.002 0.000 2.083 350 R HA -0.150 4.190 4.340 0.000 0.000 0.237 350 R C 1.609 177.940 176.300 0.052 0.000 1.137 350 R CA 2.123 58.231 56.100 0.013 0.000 0.951 350 R CB -0.977 29.306 30.300 -0.027 0.000 0.851 350 R HN 0.518 nan 8.270 nan 0.000 0.434 351 D N -0.991 119.424 120.400 0.024 0.000 2.144 351 D HA -0.183 4.457 4.640 0.000 0.000 0.199 351 D C 1.096 177.626 176.300 0.383 0.000 0.984 351 D CA 0.996 55.064 54.000 0.114 0.000 0.834 351 D CB -0.158 40.621 40.800 -0.036 0.000 0.955 351 D HN 0.356 nan 8.370 nan 0.000 0.465 352 W N 0.001 121.321 121.300 0.034 0.000 2.991 352 W HA 0.425 5.085 4.660 0.000 0.000 0.391 352 W C 1.155 177.693 176.519 0.031 0.000 1.054 352 W CA -0.284 57.083 57.345 0.036 0.000 1.856 352 W CB -0.282 29.206 29.460 0.047 0.000 1.132 352 W HN 0.014 nan 8.180 nan 0.000 0.601 353 G N 1.087 110.020 108.800 0.222 0.000 2.176 353 G HA2 -0.299 3.661 3.960 0.000 0.000 0.252 353 G HA3 -0.299 3.661 3.960 0.000 0.000 0.252 353 G C 0.211 175.181 174.900 0.116 0.000 1.024 353 G CA 0.286 45.466 45.100 0.134 0.000 0.755 353 G HN 0.193 nan 8.290 nan 0.000 0.507 354 L N -0.834 120.467 121.223 0.130 0.000 2.657 354 L HA 0.753 5.093 4.340 0.000 0.000 0.240 354 L C 0.698 177.605 176.870 0.061 0.000 1.151 354 L CA -0.616 54.276 54.840 0.087 0.000 0.831 354 L CB 1.041 43.156 42.059 0.094 0.000 1.539 354 L HN 0.102 nan 8.230 nan 0.000 0.511 355 T N -0.753 113.817 114.554 0.027 0.000 2.890 355 T HA 0.216 4.566 4.350 0.000 0.000 0.295 355 T C -1.157 173.558 174.700 0.025 0.000 0.993 355 T CA -0.352 61.761 62.100 0.023 0.000 0.979 355 T CB 0.877 69.724 68.868 -0.036 0.000 0.967 355 T HN 0.428 nan 8.240 nan 0.000 0.441 356 W N 3.197 124.424 121.300 -0.121 0.000 2.251 356 W HA 0.621 5.281 4.660 0.000 0.000 0.329 356 W C 0.345 176.771 176.519 -0.156 0.000 1.234 356 W CA 0.405 57.658 57.345 -0.154 0.000 1.228 356 W CB 0.701 30.075 29.460 -0.143 0.000 1.135 356 W HN 0.847 nan 8.180 nan 0.000 0.576 357 G N 1.653 109.870 108.800 -0.971 0.000 2.749 357 G HA2 0.537 4.497 3.960 0.000 0.000 0.300 357 G HA3 0.537 4.497 3.960 0.000 0.000 0.300 357 G C -1.742 172.257 174.900 -1.502 0.000 1.352 357 G CA -0.745 43.730 45.100 -1.042 0.000 0.789 357 G HN 0.532 nan 8.290 nan 0.000 0.509 358 S N -1.410 113.774 115.700 -0.860 0.000 2.540 358 S HA 0.663 5.133 4.470 0.000 0.000 0.275 358 S C -0.853 173.590 174.600 -0.261 0.000 1.123 358 S CA -0.650 57.196 58.200 -0.590 0.000 0.907 358 S CB 1.032 63.963 63.200 -0.449 0.000 1.081 358 S HN 1.068 nan 8.310 nan 0.000 0.476 359 H N 0.367 119.351 119.070 -0.144 0.000 2.615 359 H HA 0.906 5.462 4.556 0.000 0.000 0.346 359 H C -0.122 175.301 175.328 0.159 0.000 1.200 359 H CA -0.559 55.474 56.048 -0.025 0.000 1.264 359 H CB 1.523 31.283 29.762 -0.004 0.000 1.699 359 H HN 0.618 nan 8.280 nan 0.000 0.567 360 S N 0.720 116.619 115.700 0.333 0.000 2.671 360 S HA 0.515 4.985 4.470 0.000 0.000 0.277 360 S C -1.198 173.671 174.600 0.448 0.000 1.165 360 S CA -1.228 57.237 58.200 0.441 0.000 0.822 360 S CB 1.723 65.130 63.200 0.345 0.000 1.150 360 S HN 0.797 nan 8.310 nan 0.000 0.479 361 N N 0.183 119.012 118.700 0.214 0.000 2.509 361 N HA 0.415 5.155 4.740 0.000 0.000 0.280 361 N C -1.512 173.671 175.510 -0.543 0.000 1.306 361 N CA -0.741 52.135 53.050 -0.291 0.000 0.782 361 N CB 1.103 39.577 38.487 -0.022 0.000 1.493 361 N HN 0.717 nan 8.380 nan 0.000 0.498 362 N N 0.444 118.609 118.700 -0.891 0.000 2.292 362 N HA -0.001 4.739 4.740 0.000 0.000 0.258 362 N C -0.602 174.568 175.510 -0.567 0.000 1.261 362 N CA 0.908 53.467 53.050 -0.819 0.000 0.845 362 N CB 0.013 37.770 38.487 -1.217 0.000 1.064 362 N HN 0.542 nan 8.380 nan 0.000 0.471 363 H N -0.891 117.976 119.070 -0.338 0.000 2.990 363 H HA 0.547 5.103 4.556 0.000 0.000 0.336 363 H C -1.261 174.196 175.328 0.216 0.000 1.306 363 H CA -1.013 55.083 56.048 0.080 0.000 1.118 363 H CB 0.340 30.229 29.762 0.212 0.000 1.856 363 H HN 0.255 nan 8.280 nan 0.000 0.538 364 F N 0.158 120.487 119.950 0.631 0.000 2.294 364 F HA 0.166 4.693 4.527 0.000 0.000 0.319 364 F C 1.503 177.499 175.800 0.327 0.000 1.107 364 F CA -0.177 58.159 58.000 0.559 0.000 1.094 364 F CB 0.543 39.769 39.000 0.376 0.000 1.508 364 F HN 0.795 nan 8.300 nan 0.000 0.506 365 D N -0.717 119.889 120.400 0.342 0.000 2.317 365 D HA -0.061 4.579 4.640 0.000 0.000 0.211 365 D C 1.767 178.074 176.300 0.011 0.000 0.966 365 D CA 0.749 54.680 54.000 -0.115 0.000 0.876 365 D CB -0.941 39.835 40.800 -0.041 0.000 0.927 365 D HN 0.189 nan 8.370 nan 0.000 0.519 366 V N 0.856 120.848 119.914 0.129 0.000 2.270 366 V HA -0.222 3.898 4.120 0.000 0.000 0.245 366 V C 2.635 178.752 176.094 0.037 0.000 1.043 366 V CA 1.803 64.144 62.300 0.069 0.000 1.014 366 V CB -0.750 31.114 31.823 0.069 0.000 0.645 366 V HN 0.192 nan 8.190 nan 0.000 0.447 367 S N 0.125 115.875 115.700 0.084 0.000 2.374 367 S HA -0.225 4.245 4.470 0.000 0.000 0.227 367 S C 1.911 176.424 174.600 -0.145 0.000 1.037 367 S CA 1.885 60.052 58.200 -0.054 0.000 1.024 367 S CB -0.519 62.655 63.200 -0.043 0.000 0.861 367 S HN 0.434 nan 8.310 nan 0.000 0.456 368 L N 1.763 122.974 121.223 -0.021 0.000 2.013 368 L HA -0.027 4.313 4.340 0.000 0.000 0.212 368 L C 1.283 178.173 176.870 0.032 0.000 1.073 368 L CA 1.647 56.493 54.840 0.010 0.000 0.753 368 L CB -1.245 40.629 42.059 -0.310 0.000 0.890 368 L HN 0.269 nan 8.230 nan 0.000 0.432 372 T N -0.050 114.620 114.554 0.195 0.000 2.737 372 T HA -0.115 4.235 4.350 0.000 0.000 0.265 372 T C 1.660 176.342 174.700 -0.030 0.000 1.038 372 T CA 1.896 64.025 62.100 0.048 0.000 1.144 372 T CB -0.312 68.526 68.868 -0.049 0.000 0.866 372 T HN 0.272 nan 8.240 nan 0.000 0.434 373 H N 0.780 119.864 119.070 0.023 0.000 2.357 373 H HA 0.123 4.679 4.556 0.000 0.000 0.301 373 H C 2.641 177.958 175.328 -0.018 0.000 1.082 373 H CA 1.345 57.385 56.048 -0.013 0.000 1.342 373 H CB -0.384 29.355 29.762 -0.039 0.000 1.389 373 H HN 0.378 nan 8.280 nan 0.000 0.511 374 A N 1.306 124.201 122.820 0.124 0.000 1.858 374 A HA -0.125 4.195 4.320 0.000 0.000 0.216 374 A C 2.685 180.259 177.584 -0.017 0.000 1.190 374 A CA 1.896 53.972 52.037 0.064 0.000 0.617 374 A CB -0.887 18.201 19.000 0.147 0.000 0.827 374 A HN 0.429 nan 8.150 nan 0.000 0.443 375 A N -0.418 122.476 122.820 0.122 0.000 1.969 375 A HA 0.228 4.548 4.320 0.000 0.000 0.218 375 A C 2.407 179.969 177.584 -0.038 0.000 1.169 375 A CA 1.805 53.905 52.037 0.105 0.000 0.635 375 A CB -0.855 18.327 19.000 0.304 0.000 0.810 375 A HN 1.086 nan 8.150 nan 0.000 0.445 376 A N -0.447 122.352 122.820 -0.035 0.000 2.019 376 A HA 0.245 4.565 4.320 0.000 0.000 0.219 376 A C 2.116 179.649 177.584 -0.086 0.000 1.164 376 A CA 1.664 53.663 52.037 -0.063 0.000 0.644 376 A CB -0.545 18.402 19.000 -0.089 0.000 0.805 376 A HN 1.058 nan 8.150 nan 0.000 0.449 377 A N -1.049 121.701 122.820 -0.117 0.000 2.345 377 A HA 0.630 4.950 4.320 0.000 0.000 0.225 377 A C 1.069 178.504 177.584 -0.249 0.000 1.243 377 A CA 0.538 52.489 52.037 -0.142 0.000 0.875 377 A CB -0.533 18.402 19.000 -0.108 0.000 0.929 377 A HN 0.850 nan 8.150 nan 0.000 0.502 378 A N 1.735 124.345 122.820 -0.350 0.000 2.310 378 A HA 0.604 4.924 4.320 0.000 0.000 0.300 378 A C -2.675 174.756 177.584 -0.256 0.000 1.269 378 A CA -1.376 50.363 52.037 -0.497 0.000 0.909 378 A CB -0.103 18.374 19.000 -0.871 0.000 1.144 378 A HN 0.215 nan 8.150 nan 0.000 0.540 379 P HA 0.496 nan 4.420 nan 0.000 0.276 379 P C 0.926 178.183 177.300 -0.072 0.000 1.244 379 P CA 1.227 64.260 63.100 -0.113 0.000 0.801 379 P CB 0.933 32.574 31.700 -0.099 0.000 1.006 380 G N 0.890 109.668 108.800 -0.037 0.000 2.553 380 G HA2 -0.156 3.804 3.960 0.000 0.000 0.242 380 G HA3 -0.156 3.804 3.960 0.000 0.000 0.242 380 G C -0.814 174.088 174.900 0.004 0.000 1.277 380 G CA -0.373 44.722 45.100 -0.009 0.000 0.910 380 G HN 0.605 nan 8.290 nan 0.000 0.576 381 T N 1.621 116.188 114.554 0.022 0.000 2.744 381 T HA 0.564 4.914 4.350 0.000 0.000 0.291 381 T C 0.754 175.486 174.700 0.054 0.000 0.957 381 T CA 0.509 62.629 62.100 0.032 0.000 1.002 381 T CB 0.431 69.317 68.868 0.030 0.000 0.919 381 T HN 0.958 nan 8.240 nan 0.000 0.468 382 I N 0.177 120.790 120.570 0.073 0.000 2.947 382 I HA 0.754 4.924 4.170 0.000 0.000 0.314 382 I C 0.302 176.454 176.117 0.059 0.000 1.028 382 I CA -0.868 60.505 61.300 0.122 0.000 1.077 382 I CB 1.828 39.974 38.000 0.245 0.000 1.274 382 I HN 0.357 nan 8.210 nan 0.000 0.485 383 T N 1.762 116.322 114.554 0.011 0.000 2.902 383 T HA 0.623 4.973 4.350 0.000 0.000 0.280 383 T C 0.089 174.771 174.700 -0.030 0.000 0.992 383 T CA -0.299 61.780 62.100 -0.035 0.000 1.015 383 T CB 1.001 69.787 68.868 -0.136 0.000 1.044 383 T HN 0.868 nan 8.240 nan 0.000 0.520 384 A N 3.289 126.097 122.820 -0.020 0.000 2.520 384 A HA 0.425 4.745 4.320 0.000 0.000 0.245 384 A C 0.564 178.095 177.584 -0.089 0.000 1.072 384 A CA -0.296 51.719 52.037 -0.036 0.000 0.761 384 A CB -0.765 18.206 19.000 -0.048 0.000 1.004 384 A HN 0.900 nan 8.150 nan 0.000 0.499 385 I N -0.220 120.296 120.570 -0.090 0.000 2.532 385 I HA 0.442 4.612 4.170 0.000 0.000 0.292 385 I C -0.618 175.378 176.117 -0.201 0.000 1.014 385 I CA -0.873 60.325 61.300 -0.171 0.000 1.340 385 I CB 0.762 38.678 38.000 -0.141 0.000 1.422 385 I HN 0.438 nan 8.210 nan 0.000 0.528 386 D N 3.378 123.624 120.400 -0.258 0.000 2.443 386 D HA 0.291 4.931 4.640 0.000 0.000 0.239 386 D C -0.054 176.125 176.300 -0.201 0.000 1.136 386 D CA 0.467 54.330 54.000 -0.228 0.000 0.879 386 D CB 1.059 41.758 40.800 -0.168 0.000 1.195 386 D HN 0.754 nan 8.370 nan 0.000 0.443 387 T N 0.529 115.092 114.554 0.015 0.000 2.894 387 T HA 0.271 4.621 4.350 0.000 0.000 0.309 387 T C -0.342 174.609 174.700 0.419 0.000 1.208 387 T CA -0.584 61.656 62.100 0.234 0.000 1.016 387 T CB 0.810 69.828 68.868 0.250 0.000 1.192 387 T HN 0.347 nan 8.240 nan 0.000 0.491 388 H N 1.871 121.207 119.070 0.443 0.000 2.529 388 H HA 0.296 4.852 4.556 0.000 0.000 0.277 388 H C 1.288 176.734 175.328 0.196 0.000 1.004 388 H CA -0.059 56.182 56.048 0.322 0.000 1.167 388 H CB 0.228 30.059 29.762 0.115 0.000 1.445 388 H HN 0.586 nan 8.280 nan 0.000 0.554 389 W N 1.759 123.079 121.300 0.034 0.000 2.350 389 W HA -0.199 4.461 4.660 0.000 0.000 0.289 389 W C 1.417 177.902 176.519 -0.058 0.000 1.215 389 W CA 1.503 58.820 57.345 -0.046 0.000 1.236 389 W CB 0.054 29.577 29.460 0.104 0.000 1.130 389 W HN 0.360 nan 8.180 nan 0.000 0.541 390 I N -2.515 117.918 120.570 -0.228 0.000 2.567 390 I HA -0.207 3.963 4.170 0.000 0.000 0.257 390 I C 1.643 177.637 176.117 -0.204 0.000 1.184 390 I CA 1.439 62.489 61.300 -0.417 0.000 1.451 390 I CB -1.182 36.402 38.000 -0.693 0.000 1.089 390 I HN -0.094 nan 8.210 nan 0.000 0.441 391 W N 0.796 122.110 121.300 0.023 0.000 2.770 391 W HA 0.089 4.749 4.660 0.000 0.000 0.256 391 W C 2.217 178.605 176.519 -0.217 0.000 1.291 391 W CA -0.021 57.282 57.345 -0.070 0.000 1.396 391 W CB 0.018 29.380 29.460 -0.163 0.000 1.114 391 W HN 0.152 nan 8.180 nan 0.000 0.637 392 Q N -0.465 119.213 119.800 -0.203 0.000 2.369 392 Q HA 0.036 4.376 4.340 0.000 0.000 0.254 392 Q C 0.836 176.422 176.000 -0.690 0.000 0.858 392 Q CA 0.198 55.788 55.803 -0.356 0.000 0.961 392 Q CB -0.003 28.572 28.738 -0.272 0.000 1.119 392 Q HN -0.078 nan 8.270 nan 0.000 0.538 393 E N 0.474 119.998 120.200 -1.126 0.000 2.529 393 E HA 0.059 4.409 4.350 0.000 0.000 0.259 393 E C 0.491 176.852 176.600 -0.399 0.000 0.966 393 E CA 1.340 57.086 56.400 -1.089 0.000 0.937 393 E CB 0.126 29.319 29.700 -0.845 0.000 0.923 393 E HN 0.493 nan 8.360 nan 0.000 0.468 394 G N 4.534 113.224 108.800 -0.183 0.000 2.199 394 G HA2 -0.299 3.661 3.960 0.000 0.000 0.254 394 G HA3 -0.299 3.661 3.960 0.000 0.000 0.254 394 G C 0.596 175.339 174.900 -0.260 0.000 0.982 394 G CA 0.560 45.596 45.100 -0.108 0.000 0.632 394 G HN 0.634 nan 8.290 nan 0.000 0.529 395 D N -0.322 119.918 120.400 -0.266 0.000 2.538 395 D HA 0.563 5.203 4.640 0.000 0.000 0.241 395 D C 0.493 176.790 176.300 -0.007 0.000 1.297 395 D CA 1.235 55.135 54.000 -0.166 0.000 0.804 395 D CB 0.472 41.117 40.800 -0.258 0.000 1.122 395 D HN 1.142 nan 8.370 nan 0.000 0.519 396 A N 0.462 123.318 122.820 0.059 0.000 2.517 396 A HA 0.807 5.127 4.320 0.000 0.000 0.297 396 A C -1.052 176.790 177.584 0.431 0.000 1.050 396 A CA -0.779 51.429 52.037 0.284 0.000 0.694 396 A CB 1.520 20.679 19.000 0.266 0.000 1.277 396 A HN 0.051 nan 8.150 nan 0.000 0.400 397 R N 2.671 123.460 120.500 0.481 0.000 2.678 397 R HA 0.434 4.774 4.340 0.000 0.000 0.267 397 R C -1.258 175.208 176.300 0.278 0.000 1.173 397 R CA -0.497 55.853 56.100 0.418 0.000 1.061 397 R CB 0.701 31.178 30.300 0.295 0.000 1.262 397 R HN 0.664 nan 8.270 nan 0.000 0.427 398 L N 1.703 123.068 121.223 0.238 0.000 2.672 398 L HA 0.234 4.574 4.340 0.000 0.000 0.236 398 L C 0.862 177.776 176.870 0.074 0.000 1.092 398 L CA 0.158 55.042 54.840 0.073 0.000 0.887 398 L CB 0.985 43.017 42.059 -0.045 0.000 1.168 398 L HN 0.667 nan 8.230 nan 0.000 0.502 399 T N -3.456 111.169 114.554 0.117 0.000 2.952 399 T HA 0.343 4.693 4.350 0.000 0.000 0.286 399 T C 1.000 175.759 174.700 0.098 0.000 1.024 399 T CA -0.676 61.477 62.100 0.088 0.000 1.029 399 T CB 2.092 71.008 68.868 0.080 0.000 1.094 399 T HN -0.018 nan 8.240 nan 0.000 0.515 400 R N 0.478 121.022 120.500 0.074 0.000 2.081 400 R HA 0.019 4.359 4.340 0.000 0.000 0.235 400 R C 0.311 176.665 176.300 0.090 0.000 1.131 400 R CA 1.265 57.409 56.100 0.073 0.000 0.960 400 R CB -0.039 30.293 30.300 0.053 0.000 0.856 400 R HN 0.727 nan 8.270 nan 0.000 0.436 401 E N 0.483 120.737 120.200 0.090 0.000 2.580 401 E HA 0.248 4.598 4.350 0.000 0.000 0.248 401 E C -2.576 174.094 176.600 0.115 0.000 1.018 401 E CA -1.914 54.548 56.400 0.103 0.000 0.775 401 E CB 1.719 31.465 29.700 0.077 0.000 1.378 401 E HN -0.014 nan 8.360 nan 0.000 0.401 402 P HA -0.080 nan 4.420 nan 0.000 0.264 402 P C -0.388 176.994 177.300 0.137 0.000 1.183 402 P CA -0.253 62.953 63.100 0.176 0.000 0.763 402 P CB 0.418 32.340 31.700 0.371 0.000 0.807 403 L N 3.260 124.514 121.223 0.053 0.000 2.499 403 L HA 0.033 4.373 4.340 0.000 0.000 0.281 403 L C 1.066 178.005 176.870 0.115 0.000 1.234 403 L CA 1.000 55.867 54.840 0.045 0.000 0.839 403 L CB -0.496 41.553 42.059 -0.016 0.000 1.104 403 L HN 0.338 nan 8.230 nan 0.000 0.500 404 K N 2.977 123.447 120.400 0.116 0.000 2.207 404 K HA 0.561 4.881 4.320 0.000 0.000 0.255 404 K C -0.879 175.799 176.600 0.130 0.000 0.941 404 K CA -0.634 55.758 56.287 0.174 0.000 0.825 404 K CB 1.725 34.305 32.500 0.132 0.000 1.119 404 K HN 0.367 nan 8.250 nan 0.000 0.430 405 I N 3.180 123.865 120.570 0.193 0.000 2.301 405 I HA 0.156 4.326 4.170 0.000 0.000 0.292 405 I C -0.630 175.483 176.117 -0.006 0.000 1.046 405 I CA -0.709 60.635 61.300 0.073 0.000 1.282 405 I CB 0.798 38.825 38.000 0.046 0.000 1.409 405 I HN 0.126 nan 8.210 nan 0.000 0.484 406 V N 4.823 124.702 119.914 -0.058 0.000 2.588 406 V HA 0.515 4.635 4.120 0.000 0.000 0.304 406 V C 0.815 176.845 176.094 -0.108 0.000 1.042 406 V CA -0.607 61.643 62.300 -0.082 0.000 0.877 406 V CB 1.460 33.256 31.823 -0.044 0.000 0.996 406 V HN 0.990 nan 8.190 nan 0.000 0.425 407 G N 3.194 111.915 108.800 -0.131 0.000 2.283 407 G HA2 0.036 3.996 3.960 0.000 0.000 0.280 407 G HA3 0.036 3.996 3.960 0.000 0.000 0.280 407 G C 1.160 175.971 174.900 -0.150 0.000 1.029 407 G CA 0.742 45.771 45.100 -0.118 0.000 0.840 407 G HN 2.471 nan 8.290 nan 0.000 0.505 408 G N -2.096 106.543 108.800 -0.269 0.000 2.153 408 G HA2 -0.187 3.773 3.960 0.000 0.000 0.252 408 G HA3 -0.187 3.773 3.960 0.000 0.000 0.252 408 G C 0.116 174.937 174.900 -0.133 0.000 0.994 408 G CA 1.293 46.205 45.100 -0.313 0.000 0.698 408 G HN 1.311 nan 8.290 nan 0.000 0.521 409 Q N -1.459 118.278 119.800 -0.104 0.000 2.456 409 Q HA 0.672 5.012 4.340 0.000 0.000 0.283 409 Q C -0.876 175.106 176.000 -0.030 0.000 1.084 409 Q CA -1.062 54.715 55.803 -0.042 0.000 0.801 409 Q CB 3.074 31.792 28.738 -0.034 0.000 1.434 409 Q HN 0.187 nan 8.270 nan 0.000 0.419 410 V N 1.091 120.999 119.914 -0.010 0.000 2.417 410 V HA 0.577 4.697 4.120 0.000 0.000 0.291 410 V C -0.326 175.751 176.094 -0.028 0.000 1.024 410 V CA -0.737 61.557 62.300 -0.009 0.000 0.861 410 V CB 1.333 33.156 31.823 -0.000 0.000 0.985 410 V HN 0.868 nan 8.190 nan 0.000 0.436 411 A N 4.699 127.502 122.820 -0.029 0.000 2.401 411 A HA 0.569 4.889 4.320 0.000 0.000 0.259 411 A C 0.052 177.595 177.584 -0.069 0.000 1.103 411 A CA -0.268 51.744 52.037 -0.041 0.000 0.789 411 A CB 0.422 19.406 19.000 -0.027 0.000 1.035 411 A HN 0.740 nan 8.150 nan 0.000 0.491 412 V N 5.093 124.949 119.914 -0.098 0.000 2.529 412 V HA 0.105 4.225 4.120 0.000 0.000 0.292 412 V C -1.729 174.309 176.094 -0.093 0.000 1.028 412 V CA -0.648 61.554 62.300 -0.164 0.000 1.074 412 V CB 0.141 31.860 31.823 -0.172 0.000 0.958 412 V HN 0.819 nan 8.190 nan 0.000 0.481 413 P HA 0.133 nan 4.420 nan 0.000 0.270 413 P C 0.784 178.089 177.300 0.008 0.000 1.223 413 P CA -0.288 62.808 63.100 -0.007 0.000 0.785 413 P CB 0.702 32.424 31.700 0.036 0.000 0.923 414 E N 1.161 121.366 120.200 0.008 0.000 2.072 414 E HA -0.076 4.274 4.350 0.000 0.000 0.190 414 E C 0.334 176.940 176.600 0.011 0.000 0.982 414 E CA 0.859 57.263 56.400 0.007 0.000 0.803 414 E CB -0.227 29.474 29.700 0.003 0.000 0.755 414 E HN 0.500 nan 8.360 nan 0.000 0.453 415 R N 2.139 122.646 120.500 0.011 0.000 2.698 415 R HA 0.091 4.431 4.340 0.000 0.000 0.266 415 R C -2.152 174.148 176.300 -0.000 0.000 1.026 415 R CA -1.039 55.061 56.100 -0.001 0.000 1.102 415 R CB -0.781 29.517 30.300 -0.005 0.000 0.978 415 R HN -0.011 nan 8.270 nan 0.000 0.436 416 P HA 0.073 nan 4.420 nan 0.000 0.275 416 P C 0.621 177.869 177.300 -0.088 0.000 1.270 416 P CA 0.225 63.293 63.100 -0.053 0.000 0.791 416 P CB 0.383 32.036 31.700 -0.078 0.000 1.089 417 G N -0.720 108.003 108.800 -0.128 0.000 2.596 417 G HA2 -0.323 3.637 3.960 0.000 0.000 0.295 417 G HA3 -0.323 3.637 3.960 0.000 0.000 0.295 417 G C 0.854 175.580 174.900 -0.290 0.000 1.240 417 G CA 0.418 45.402 45.100 -0.193 0.000 0.985 417 G HN 0.506 nan 8.290 nan 0.000 0.555 418 L N 1.868 122.934 121.223 -0.261 0.000 2.395 418 L HA 0.316 4.656 4.340 0.000 0.000 0.218 418 L C 2.390 179.300 176.870 0.067 0.000 1.130 418 L CA 1.251 55.935 54.840 -0.260 0.000 0.826 418 L CB -0.450 41.525 42.059 -0.141 0.000 0.941 418 L HN 2.037 nan 8.230 nan 0.000 0.451 419 G N 1.150 109.963 108.800 0.022 0.000 2.149 419 G HA2 -0.253 3.707 3.960 0.000 0.000 0.235 419 G HA3 -0.253 3.707 3.960 0.000 0.000 0.235 419 G C 0.128 175.051 174.900 0.038 0.000 1.018 419 G CA 0.395 45.531 45.100 0.060 0.000 0.728 419 G HN 0.437 nan 8.290 nan 0.000 0.508 420 I N -3.725 116.853 120.570 0.013 0.000 3.042 420 I HA 0.931 5.101 4.170 0.000 0.000 0.310 420 I C -0.669 175.449 176.117 0.002 0.000 1.117 420 I CA -1.495 59.814 61.300 0.016 0.000 1.003 420 I CB 2.478 40.490 38.000 0.020 0.000 1.228 420 I HN 0.036 nan 8.210 nan 0.000 0.443 421 E N 3.205 123.413 120.200 0.014 0.000 2.244 421 E HA 0.358 4.708 4.350 0.000 0.000 0.260 421 E C -1.573 175.037 176.600 0.017 0.000 0.884 421 E CA -0.896 55.510 56.400 0.010 0.000 0.777 421 E CB 1.949 31.657 29.700 0.014 0.000 1.197 421 E HN 0.590 nan 8.360 nan 0.000 0.416 422 L N 3.844 125.071 121.223 0.006 0.000 2.525 422 L HA 0.094 4.434 4.340 0.000 0.000 0.278 422 L C 0.268 177.144 176.870 0.010 0.000 1.218 422 L CA 1.012 55.854 54.840 0.003 0.000 0.878 422 L CB 0.553 42.603 42.059 -0.014 0.000 1.127 422 L HN 0.656 nan 8.230 nan 0.000 0.492 426 Q N 0.630 120.442 119.800 0.020 0.000 2.084 426 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 426 Q C 2.208 178.202 176.000 -0.010 0.000 0.978 426 Q CA 1.988 57.806 55.803 0.024 0.000 0.844 426 Q CB -0.477 28.289 28.738 0.047 0.000 0.898 426 Q HN 0.532 nan 8.270 nan 0.000 0.426 427 V N 1.438 121.331 119.914 -0.035 0.000 2.287 427 V HA -0.273 3.847 4.120 0.000 0.000 0.248 427 V C 2.183 178.259 176.094 -0.031 0.000 1.053 427 V CA 2.087 64.342 62.300 -0.074 0.000 1.027 427 V CB -0.548 31.223 31.823 -0.086 0.000 0.646 427 V HN 0.391 nan 8.190 nan 0.000 0.447 428 E N -0.107 120.090 120.200 -0.005 0.000 2.110 428 E HA -0.182 4.168 4.350 0.000 0.000 0.193 428 E C 2.328 178.961 176.600 0.054 0.000 0.988 428 E CA 1.214 57.637 56.400 0.038 0.000 0.804 428 E CB -0.337 29.378 29.700 0.026 0.000 0.745 428 E HN 0.608 nan 8.360 nan 0.000 0.458 429 A N 1.358 124.195 122.820 0.028 0.000 1.908 429 A HA -0.157 4.163 4.320 0.000 0.000 0.218 429 A C 2.359 179.955 177.584 0.020 0.000 1.181 429 A CA 1.814 53.866 52.037 0.025 0.000 0.627 429 A CB -0.620 18.398 19.000 0.029 0.000 0.818 429 A HN 0.307 nan 8.150 nan 0.000 0.445 430 A N -1.467 121.361 122.820 0.012 0.000 2.014 430 A HA -0.065 4.255 4.320 0.000 0.000 0.218 430 A C 1.966 179.562 177.584 0.021 0.000 1.163 430 A CA 1.891 53.926 52.037 -0.002 0.000 0.652 430 A CB -0.709 18.230 19.000 -0.102 0.000 0.808 430 A HN 0.766 nan 8.150 nan 0.000 0.449 431 H N -0.038 118.996 119.070 -0.061 0.000 2.395 431 H HA 0.181 4.737 4.556 0.000 0.000 0.299 431 H C 2.084 177.429 175.328 0.027 0.000 1.070 431 H CA 1.507 57.536 56.048 -0.032 0.000 1.356 431 H CB -0.214 29.510 29.762 -0.064 0.000 1.401 431 H HN 0.345 nan 8.280 nan 0.000 0.524 432 A N 0.587 123.363 122.820 -0.074 0.000 1.933 432 A HA -0.108 4.212 4.320 0.000 0.000 0.218 432 A C 2.365 179.864 177.584 -0.143 0.000 1.175 432 A CA 1.533 53.493 52.037 -0.128 0.000 0.628 432 A CB -0.926 18.047 19.000 -0.046 0.000 0.814 432 A HN 0.475 nan 8.150 nan 0.000 0.444 433 L N -1.659 119.502 121.223 -0.103 0.000 2.046 433 L HA -0.144 4.196 4.340 0.000 0.000 0.208 433 L C 2.300 179.040 176.870 -0.215 0.000 1.077 433 L CA 2.313 57.056 54.840 -0.161 0.000 0.747 433 L CB -0.852 41.136 42.059 -0.118 0.000 0.896 433 L HN 0.528 nan 8.230 nan 0.000 0.432 434 Y N 0.533 120.682 120.300 -0.253 0.000 2.165 434 Y HA -0.304 4.246 4.550 0.000 0.000 0.286 434 Y C 2.366 178.110 175.900 -0.259 0.000 1.155 434 Y CA 2.133 60.088 58.100 -0.242 0.000 1.164 434 Y CB -0.154 38.197 38.460 -0.181 0.000 0.978 434 Y HN 0.181 nan 8.280 nan 0.000 0.513 435 K N -0.153 120.103 120.400 -0.240 0.000 2.280 435 K HA -0.206 4.114 4.320 0.000 0.000 0.202 435 K C 2.019 178.456 176.600 -0.272 0.000 1.047 435 K CA 1.510 57.641 56.287 -0.260 0.000 0.942 435 K CB -0.088 32.276 32.500 -0.227 0.000 0.739 435 K HN 0.521 nan 8.250 nan 0.000 0.457 436 E N 0.585 120.616 120.200 -0.282 0.000 2.140 436 E HA -0.096 4.254 4.350 0.000 0.000 0.191 436 E C 1.623 178.032 176.600 -0.319 0.000 0.973 436 E CA 0.817 57.062 56.400 -0.258 0.000 0.829 436 E CB 0.555 30.120 29.700 -0.225 0.000 0.781 436 E HN 0.171 nan 8.360 nan 0.000 0.466 437 V N -2.913 116.739 119.914 -0.436 0.000 3.612 437 V HA 0.455 4.575 4.120 0.000 0.000 0.268 437 V C 1.136 176.979 176.094 -0.418 0.000 1.365 437 V CA 0.262 62.289 62.300 -0.455 0.000 1.044 437 V CB 0.213 31.568 31.823 -0.779 0.000 0.820 437 V HN 0.162 nan 8.190 nan 0.000 0.444 438 G N 0.318 108.740 108.800 -0.630 0.000 2.514 438 G HA2 0.427 4.387 3.960 0.000 0.000 0.245 438 G HA3 0.427 4.387 3.960 0.000 0.000 0.245 438 G C 1.153 175.747 174.900 -0.510 0.000 1.488 438 G CA 0.113 44.769 45.100 -0.741 0.000 1.063 438 G HN 1.550 nan 8.290 nan 0.000 0.557 439 G N -2.502 106.036 108.800 -0.437 0.000 2.184 439 G HA2 -0.154 3.806 3.960 0.000 0.000 0.264 439 G HA3 -0.154 3.806 3.960 0.000 0.000 0.264 439 G C 0.326 175.168 174.900 -0.096 0.000 0.975 439 G CA 1.119 46.103 45.100 -0.194 0.000 0.642 439 G HN 1.508 nan 8.290 nan 0.000 0.536 440 T N 0.109 114.608 114.554 -0.092 0.000 2.881 440 T HA 0.765 5.115 4.350 0.000 0.000 0.291 440 T C 0.346 175.036 174.700 -0.016 0.000 0.990 440 T CA 0.177 62.252 62.100 -0.042 0.000 0.976 440 T CB 1.913 70.755 68.868 -0.043 0.000 0.970 440 T HN 1.541 nan 8.240 nan 0.000 0.438 441 A N 2.800 125.622 122.820 0.004 0.000 2.547 441 A HA 0.319 4.639 4.320 0.000 0.000 0.233 441 A C 0.814 178.405 177.584 0.011 0.000 1.067 441 A CA -0.251 51.796 52.037 0.016 0.000 0.763 441 A CB 0.011 19.023 19.000 0.020 0.000 1.007 441 A HN 0.907 nan 8.150 nan 0.000 0.506 442 R N 0.637 121.145 120.500 0.013 0.000 2.502 442 R HA 0.086 4.426 4.340 0.000 0.000 0.292 442 R C -1.261 175.034 176.300 -0.009 0.000 0.998 442 R CA 0.468 56.566 56.100 -0.004 0.000 1.056 442 R CB 0.169 30.459 30.300 -0.016 0.000 0.939 442 R HN 0.686 nan 8.270 nan 0.000 0.411 443 D N 3.293 123.688 120.400 -0.009 0.000 2.364 443 D HA 0.121 4.761 4.640 0.000 0.000 0.251 443 D C -0.562 175.742 176.300 0.008 0.000 1.282 443 D CA -0.501 53.503 54.000 0.007 0.000 0.927 443 D CB 1.065 41.880 40.800 0.025 0.000 1.267 443 D HN 0.480 nan 8.370 nan 0.000 0.531 444 D N 1.586 121.981 120.400 -0.007 0.000 2.309 444 D HA -0.055 4.585 4.640 0.000 0.000 0.212 444 D C 1.888 178.162 176.300 -0.043 0.000 0.968 444 D CA 0.778 54.763 54.000 -0.024 0.000 0.882 444 D CB 0.239 41.025 40.800 -0.023 0.000 0.918 444 D HN 0.504 nan 8.370 nan 0.000 0.503 445 A N 0.170 123.027 122.820 0.062 0.000 1.969 445 A HA -0.107 4.213 4.320 0.000 0.000 0.218 445 A C 2.390 180.029 177.584 0.093 0.000 1.169 445 A CA 0.812 52.942 52.037 0.155 0.000 0.635 445 A CB -0.491 18.716 19.000 0.345 0.000 0.810 445 A HN 0.148 nan 8.150 nan 0.000 0.445 446 V N 0.217 120.183 119.914 0.087 0.000 2.261 446 V HA -0.118 4.002 4.120 0.000 0.000 0.246 446 V C 2.062 178.268 176.094 0.187 0.000 1.047 446 V CA 1.205 63.578 62.300 0.121 0.000 1.015 446 V CB -1.507 30.380 31.823 0.106 0.000 0.642 446 V HN 0.651 nan 8.190 nan 0.000 0.446 450 Y N 1.224 121.530 120.300 0.010 0.000 2.293 450 Y HA -0.008 4.542 4.550 0.000 0.000 0.291 450 Y C 2.084 177.998 175.900 0.024 0.000 1.137 450 Y CA 1.368 59.482 58.100 0.022 0.000 1.202 450 Y CB 0.109 38.584 38.460 0.024 0.000 0.990 450 Y HN 0.001 nan 8.280 nan 0.000 0.537 451 L N -1.532 119.784 121.223 0.156 0.000 2.249 451 L HA 0.071 4.411 4.340 0.000 0.000 0.207 451 L C -0.032 176.929 176.870 0.151 0.000 1.090 451 L CA 0.380 55.300 54.840 0.134 0.000 0.802 451 L CB 0.008 42.134 42.059 0.111 0.000 0.947 451 L HN -0.177 nan 8.230 nan 0.000 0.453 452 V N 0.719 120.701 119.914 0.113 0.000 2.443 452 V HA 0.292 4.412 4.120 0.000 0.000 0.272 452 V C -2.419 173.778 176.094 0.170 0.000 1.002 452 V CA -1.428 60.976 62.300 0.173 0.000 0.840 452 V CB 1.178 33.149 31.823 0.246 0.000 1.042 452 V HN -0.056 nan 8.190 nan 0.000 0.446 453 P HA 0.181 nan 4.420 nan 0.000 0.262 453 P C 1.120 178.481 177.300 0.102 0.000 1.182 453 P CA 1.536 64.682 63.100 0.077 0.000 0.761 453 P CB 0.630 32.357 31.700 0.045 0.000 0.795 454 G N 1.661 110.517 108.800 0.094 0.000 2.162 454 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 454 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 454 G C -0.013 174.954 174.900 0.111 0.000 0.976 454 G CA -0.349 44.799 45.100 0.079 0.000 0.655 454 G HN 0.557 nan 8.290 nan 0.000 0.533 455 W N 1.575 122.875 121.300 0.000 0.000 2.343 455 W HA 0.458 5.118 4.660 0.000 0.000 0.337 455 W C 0.274 176.801 176.519 0.014 0.000 1.320 455 W CA 1.399 58.744 57.345 0.000 0.000 1.290 455 W CB 0.519 29.971 29.460 -0.014 0.000 1.206 455 W HN 0.095 nan 8.180 nan 0.000 0.565 456 T N 7.109 121.136 114.554 -0.879 0.000 2.861 456 T HA 0.129 4.479 4.350 0.000 0.000 0.287 456 T C -1.135 172.725 174.700 -1.400 0.000 1.003 456 T CA -0.460 61.151 62.100 -0.816 0.000 0.977 456 T CB 0.500 69.130 68.868 -0.397 0.000 0.996 456 T HN 0.225 nan 8.240 nan 0.000 0.448 457 Y N 3.256 122.894 120.300 -1.103 0.000 2.597 457 Y HA 0.352 4.902 4.550 0.000 0.000 0.336 457 Y C 0.092 175.771 175.900 -0.369 0.000 1.216 457 Y CA 0.052 57.752 58.100 -0.667 0.000 1.463 457 Y CB 0.494 38.872 38.460 -0.137 0.000 1.303 457 Y HN 0.484 nan 8.280 nan 0.000 0.576 458 D N 7.072 126.832 120.400 -1.067 0.000 2.763 458 D HA 0.255 4.895 4.640 0.000 0.000 0.235 458 D C -2.503 173.265 176.300 -0.888 0.000 1.334 458 D CA -2.050 51.438 54.000 -0.853 0.000 0.950 458 D CB 2.241 42.782 40.800 -0.431 0.000 1.433 458 D HN 0.277 nan 8.370 nan 0.000 0.580 459 P HA 0.009 nan 4.420 nan 0.000 0.226 459 P C 0.512 177.721 177.300 -0.151 0.000 1.153 459 P CA 0.687 63.580 63.100 -0.346 0.000 0.777 459 P CB 0.387 32.023 31.700 -0.106 0.000 0.794 460 K N -0.798 119.512 120.400 -0.150 0.000 2.478 460 K HA 0.213 4.533 4.320 0.000 0.000 0.205 460 K C 0.354 176.945 176.600 -0.016 0.000 1.033 460 K CA -0.110 56.148 56.287 -0.048 0.000 1.091 460 K CB 1.130 33.615 32.500 -0.026 0.000 0.844 460 K HN 0.111 nan 8.250 nan 0.000 0.507 461 R N 1.826 122.296 120.500 -0.049 0.000 2.502 461 R HA 0.296 4.636 4.340 0.000 0.000 0.298 461 R C -2.975 173.354 176.300 0.049 0.000 1.018 461 R CA -1.664 54.438 56.100 0.002 0.000 0.899 461 R CB 1.701 31.971 30.300 -0.051 0.000 1.181 461 R HN -0.176 nan 8.270 nan 0.000 0.444 462 P HA -0.053 nan 4.420 nan 0.000 0.265 462 P C 0.614 178.019 177.300 0.175 0.000 1.187 462 P CA 0.282 63.474 63.100 0.154 0.000 0.766 462 P CB 0.808 32.624 31.700 0.193 0.000 0.820 463 S N 1.217 117.035 115.700 0.196 0.000 2.442 463 S HA -0.154 4.316 4.470 0.000 0.000 0.236 463 S C 1.295 176.002 174.600 0.178 0.000 1.007 463 S CA 1.158 59.533 58.200 0.291 0.000 0.965 463 S CB -0.966 62.320 63.200 0.144 0.000 0.773 463 S HN 0.302 nan 8.310 nan 0.000 0.504 464 F N 2.457 122.510 119.950 0.170 0.000 2.727 464 F HA 0.466 4.993 4.527 0.000 0.000 0.302 464 F C 1.647 177.502 175.800 0.092 0.000 1.097 464 F CA -0.034 58.033 58.000 0.112 0.000 1.330 464 F CB 0.066 39.069 39.000 0.005 0.000 1.084 464 F HN 0.520 nan 8.300 nan 0.000 0.578 465 G N 0.000 108.945 108.800 0.242 0.000 5.446 465 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 465 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 465 G CA 0.000 45.191 45.100 0.151 0.000 0.502 465 G HN 0.000 nan 8.290 nan 0.000 0.925