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 1ypf_1_B DATA FIRST_RESID 2 DATA SEQUENCE GNVFDYEDIQ LIPAKCIVNS RSECDTTVTL GKHKFKLPVV PANMQTIIDE DATA SEQUENCE RIATYLAENN YFYIMHRFQP EKRISFIRDM QSRGLIASIS VGVKEDEYEF DATA SEQUENCE VQQLAAEHLT PEYITIDIAH GHSNAVINMI QHIKKHLPES FVIAGNVGTP DATA SEQUENCE EAVRELENAG ADATKVGIGP GKVCITKIKT GFGTGGWQLA ALRWCAKAAS DATA SEQUENCE KPIIADGGIR TNGDVAKSIR FGATMVMIGS LFAGHEESPG ETIEKXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXEG KKMFVEHKGS LEDTLIEMEQ DLQSSISYAG DATA SEQUENCE GTKLDSIRTV DYVVVKNS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 175.006 174.900 0.177 0.000 0.946 2 G CA 0.000 45.154 45.100 0.089 0.000 0.502 3 N N -0.685 118.085 118.700 0.116 0.000 2.178 3 N HA 0.187 4.925 4.740 -0.002 0.000 0.189 3 N C 0.651 176.194 175.510 0.056 0.000 1.048 3 N CA 1.133 54.226 53.050 0.071 0.000 0.855 3 N CB 0.565 39.022 38.487 -0.048 0.000 1.028 3 N HN 0.356 nan 8.380 nan 0.000 0.441 4 V N 0.945 120.839 119.914 -0.034 0.000 2.483 4 V HA 0.613 4.732 4.120 -0.002 0.000 0.295 4 V C -1.255 174.841 176.094 0.004 0.000 1.035 4 V CA -0.451 61.748 62.300 -0.169 0.000 0.896 4 V CB 0.545 32.197 31.823 -0.286 0.000 0.986 4 V HN 0.338 nan 8.190 nan 0.000 0.447 5 F N 3.332 123.281 119.950 -0.003 0.000 2.858 5 F HA 0.818 5.344 4.527 -0.002 0.000 0.319 5 F C -1.375 174.401 175.800 -0.041 0.000 1.166 5 F CA -1.008 56.974 58.000 -0.029 0.000 0.899 5 F CB 1.032 39.990 39.000 -0.070 0.000 1.332 5 F HN 0.493 nan 8.300 nan 0.000 0.461 6 D N -1.054 119.482 120.400 0.227 0.000 2.636 6 D HA 0.340 4.979 4.640 -0.002 0.000 0.275 6 D C 0.525 176.899 176.300 0.123 0.000 1.130 6 D CA -0.600 53.440 54.000 0.068 0.000 1.031 6 D CB 1.390 42.254 40.800 0.106 0.000 1.451 6 D HN 0.539 nan 8.370 nan 0.000 0.505 7 Y N 0.737 121.104 120.300 0.112 0.000 2.096 7 Y HA -0.255 4.294 4.550 -0.002 0.000 0.276 7 Y C 2.275 178.223 175.900 0.079 0.000 1.209 7 Y CA 2.202 60.356 58.100 0.091 0.000 1.137 7 Y CB -0.241 38.254 38.460 0.058 0.000 0.956 7 Y HN 0.502 nan 8.280 nan 0.000 0.506 8 E N -0.046 120.296 120.200 0.237 0.000 2.338 8 E HA -0.191 4.158 4.350 -0.002 0.000 0.197 8 E C 0.768 177.430 176.600 0.103 0.000 1.007 8 E CA 1.523 58.009 56.400 0.143 0.000 0.849 8 E CB -0.382 29.385 29.700 0.111 0.000 0.774 8 E HN 0.538 nan 8.360 nan 0.000 0.506 9 D N 0.542 121.005 120.400 0.106 0.000 2.323 9 D HA 0.066 4.704 4.640 -0.002 0.000 0.209 9 D C 0.538 176.838 176.300 -0.001 0.000 0.973 9 D CA 0.313 54.346 54.000 0.056 0.000 0.874 9 D CB 0.489 41.339 40.800 0.083 0.000 0.930 9 D HN 0.202 nan 8.370 nan 0.000 0.521 10 I N 1.541 122.121 120.570 0.016 0.000 2.412 10 I HA 0.201 4.370 4.170 -0.002 0.000 0.296 10 I C 0.161 176.326 176.117 0.080 0.000 0.987 10 I CA -0.441 60.866 61.300 0.012 0.000 1.180 10 I CB 1.719 39.710 38.000 -0.016 0.000 1.340 10 I HN -0.264 nan 8.210 nan 0.000 0.455 11 Q N 5.857 125.712 119.800 0.092 0.000 2.330 11 Q HA 0.548 4.887 4.340 -0.002 0.000 0.269 11 Q C -0.779 175.291 176.000 0.117 0.000 1.022 11 Q CA -0.741 55.109 55.803 0.078 0.000 0.796 11 Q CB 3.050 31.809 28.738 0.035 0.000 1.271 11 Q HN 0.507 nan 8.270 nan 0.000 0.450 12 L N 3.026 124.305 121.223 0.093 0.000 2.371 12 L HA 0.467 4.806 4.340 -0.002 0.000 0.272 12 L C 0.366 177.261 176.870 0.041 0.000 1.124 12 L CA -0.495 54.402 54.840 0.095 0.000 0.816 12 L CB 0.542 42.646 42.059 0.075 0.000 1.129 12 L HN 0.427 nan 8.230 nan 0.000 0.448 13 I N 3.862 124.462 120.570 0.051 0.000 2.331 13 I HA 0.256 4.424 4.170 -0.002 0.000 0.292 13 I C -1.921 174.216 176.117 0.034 0.000 0.998 13 I CA -1.840 59.473 61.300 0.022 0.000 1.267 13 I CB 1.324 39.332 38.000 0.014 0.000 1.386 13 I HN 0.360 nan 8.210 nan 0.000 0.476 14 P HA 0.271 nan 4.420 nan 0.000 0.271 14 P C -0.805 176.544 177.300 0.081 0.000 1.218 14 P CA -0.276 62.884 63.100 0.099 0.000 0.780 14 P CB 0.907 32.703 31.700 0.159 0.000 0.901 15 A N 1.716 124.589 122.820 0.089 0.000 2.344 15 A HA 0.529 4.848 4.320 -0.002 0.000 0.307 15 A C -0.261 177.358 177.584 0.058 0.000 1.151 15 A CA -0.930 51.143 52.037 0.060 0.000 0.842 15 A CB 0.653 19.680 19.000 0.045 0.000 1.350 15 A HN 0.481 nan 8.150 nan 0.000 0.459 16 K N 0.234 120.656 120.400 0.038 0.000 2.472 16 K HA 0.105 4.423 4.320 -0.002 0.000 0.280 16 K C -0.128 176.483 176.600 0.018 0.000 1.028 16 K CA -0.094 56.210 56.287 0.027 0.000 1.045 16 K CB -0.081 32.429 32.500 0.018 0.000 0.902 16 K HN 0.662 nan 8.250 nan 0.000 0.478 17 C N 6.642 125.947 119.300 0.007 0.000 2.648 17 C HA 0.198 4.657 4.460 -0.002 0.000 0.419 17 C C 1.421 176.403 174.990 -0.014 0.000 1.352 17 C CA -0.439 58.569 59.018 -0.017 0.000 1.816 17 C CB -1.278 26.435 27.740 -0.045 0.000 2.598 17 C HN 0.907 nan 8.230 nan 0.000 0.598 18 I N 5.244 125.804 120.570 -0.016 0.000 4.050 18 I HA 0.385 4.553 4.170 -0.002 0.000 0.327 18 I C -0.041 176.067 176.117 -0.016 0.000 1.473 18 I CA -0.183 61.109 61.300 -0.012 0.000 1.124 18 I CB -0.348 37.650 38.000 -0.005 0.000 1.129 18 I HN 0.444 nan 8.210 nan 0.000 0.428 19 V N -1.882 118.017 119.914 -0.026 0.000 2.960 19 V HA 0.548 4.666 4.120 -0.002 0.000 0.315 19 V C 0.088 176.164 176.094 -0.030 0.000 1.087 19 V CA -0.492 61.792 62.300 -0.026 0.000 0.982 19 V CB 1.694 33.498 31.823 -0.030 0.000 1.039 19 V HN 0.201 nan 8.190 nan 0.000 0.437 20 N N 0.756 119.442 118.700 -0.024 0.000 2.356 20 N HA 0.203 4.941 4.740 -0.002 0.000 0.178 20 N C 0.068 175.563 175.510 -0.025 0.000 1.075 20 N CA 0.694 53.730 53.050 -0.023 0.000 0.889 20 N CB 0.404 38.882 38.487 -0.015 0.000 0.999 20 N HN 0.978 nan 8.380 nan 0.000 0.464 21 S N -0.814 114.871 115.700 -0.026 0.000 2.537 21 S HA 0.247 4.716 4.470 -0.002 0.000 0.270 21 S C 0.429 175.012 174.600 -0.028 0.000 1.142 21 S CA -1.082 57.102 58.200 -0.027 0.000 0.870 21 S CB 1.794 64.984 63.200 -0.015 0.000 1.112 21 S HN 0.277 nan 8.310 nan 0.000 0.466 22 R N 0.879 121.358 120.500 -0.034 0.000 2.303 22 R HA -0.087 4.252 4.340 -0.002 0.000 0.225 22 R C 1.509 177.804 176.300 -0.008 0.000 1.114 22 R CA 1.841 57.925 56.100 -0.027 0.000 1.007 22 R CB -0.835 29.449 30.300 -0.027 0.000 0.861 22 R HN 0.722 nan 8.270 nan 0.000 0.471 23 S N 0.471 116.169 115.700 -0.005 0.000 2.481 23 S HA -0.057 4.411 4.470 -0.002 0.000 0.231 23 S C 1.223 175.823 174.600 0.001 0.000 0.996 23 S CA 0.680 58.882 58.200 0.003 0.000 0.942 23 S CB 0.084 63.287 63.200 0.004 0.000 0.768 23 S HN 0.568 nan 8.310 nan 0.000 0.520 24 E N 0.143 120.340 120.200 -0.005 0.000 2.511 24 E HA 0.113 4.461 4.350 -0.002 0.000 0.196 24 E C -0.323 176.275 176.600 -0.003 0.000 1.066 24 E CA -0.157 56.240 56.400 -0.005 0.000 0.871 24 E CB -0.047 29.647 29.700 -0.009 0.000 0.863 24 E HN 0.496 nan 8.360 nan 0.000 0.520 25 C N 1.708 121.008 119.300 0.000 0.000 2.330 25 C HA 0.266 4.725 4.460 -0.002 0.000 0.344 25 C C 0.152 175.149 174.990 0.011 0.000 1.273 25 C CA -1.299 57.722 59.018 0.005 0.000 1.879 25 C CB 0.395 28.139 27.740 0.006 0.000 2.376 25 C HN 0.236 nan 8.230 nan 0.000 0.534 26 D N 1.733 122.140 120.400 0.012 0.000 2.349 26 D HA 0.210 4.849 4.640 -0.002 0.000 0.232 26 D C 0.880 177.194 176.300 0.022 0.000 1.071 26 D CA -0.044 53.964 54.000 0.012 0.000 0.832 26 D CB 1.459 42.261 40.800 0.004 0.000 1.086 26 D HN 0.716 nan 8.370 nan 0.000 0.504 27 T N -0.373 114.200 114.554 0.031 0.000 3.069 27 T HA 0.072 4.420 4.350 -0.002 0.000 0.252 27 T C 1.035 175.765 174.700 0.050 0.000 1.053 27 T CA -0.221 61.908 62.100 0.047 0.000 0.964 27 T CB -0.316 68.591 68.868 0.065 0.000 1.005 27 T HN 0.402 nan 8.240 nan 0.000 0.532 28 T N 0.430 115.003 114.554 0.032 0.000 2.903 28 T HA 0.493 4.841 4.350 -0.002 0.000 0.314 28 T C -0.087 174.635 174.700 0.035 0.000 1.078 28 T CA -0.542 61.576 62.100 0.029 0.000 1.114 28 T CB 1.306 70.170 68.868 -0.005 0.000 0.987 28 T HN 0.269 nan 8.240 nan 0.000 0.548 29 V N 2.099 122.045 119.914 0.053 0.000 3.049 29 V HA 0.763 4.881 4.120 -0.002 0.000 0.309 29 V C -0.121 175.996 176.094 0.038 0.000 1.148 29 V CA -0.245 62.083 62.300 0.047 0.000 0.990 29 V CB 2.566 34.426 31.823 0.062 0.000 1.039 29 V HN 1.471 nan 8.190 nan 0.000 0.430 30 T N 3.578 118.133 114.554 0.002 0.000 2.859 30 T HA 0.763 5.111 4.350 -0.002 0.000 0.281 30 T C -1.037 173.650 174.700 -0.021 0.000 1.005 30 T CA -0.587 61.495 62.100 -0.029 0.000 1.025 30 T CB 1.442 70.273 68.868 -0.063 0.000 0.977 30 T HN 0.842 nan 8.240 nan 0.000 0.458 31 L N 3.238 124.439 121.223 -0.037 0.000 2.457 31 L HA 0.639 4.977 4.340 -0.002 0.000 0.266 31 L C 0.581 177.317 176.870 -0.223 0.000 0.979 31 L CA 1.241 55.963 54.840 -0.196 0.000 0.857 31 L CB 0.781 42.563 42.059 -0.462 0.000 1.213 31 L HN 1.345 nan 8.230 nan 0.000 0.418 32 G N 4.006 112.693 108.800 -0.189 0.000 2.523 32 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.271 32 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.271 32 G C 0.499 175.379 174.900 -0.035 0.000 1.146 32 G CA 0.329 45.412 45.100 -0.028 0.000 0.961 32 G HN 0.585 nan 8.290 nan 0.000 0.549 33 K N 1.471 121.803 120.400 -0.114 0.000 2.410 33 K HA 0.207 4.526 4.320 -0.002 0.000 0.200 33 K C 0.095 176.319 176.600 -0.627 0.000 1.023 33 K CA 0.088 56.177 56.287 -0.330 0.000 1.149 33 K CB 0.122 32.393 32.500 -0.383 0.000 0.859 33 K HN 0.535 nan 8.250 nan 0.000 0.514 34 H N 0.188 119.184 119.070 -0.124 0.000 2.690 34 H HA 0.284 4.839 4.556 -0.002 0.000 0.368 34 H C -0.959 174.009 175.328 -0.601 0.000 1.150 34 H CA -0.734 55.117 56.048 -0.327 0.000 1.174 34 H CB 2.166 31.775 29.762 -0.255 0.000 1.684 34 H HN -0.147 nan 8.280 nan 0.000 0.538 35 K N 2.032 122.075 120.400 -0.594 0.000 2.164 35 K HA 0.481 4.800 4.320 -0.002 0.000 0.258 35 K C -1.388 174.728 176.600 -0.806 0.000 0.951 35 K CA -0.394 55.575 56.287 -0.530 0.000 0.844 35 K CB 0.941 33.284 32.500 -0.261 0.000 1.099 35 K HN 0.228 nan 8.250 nan 0.000 0.435 36 F N 1.470 121.392 119.950 -0.046 0.000 2.603 36 F HA 0.372 4.898 4.527 -0.002 0.000 0.317 36 F C 1.166 176.928 175.800 -0.063 0.000 1.066 36 F CA -0.921 57.052 58.000 -0.045 0.000 0.941 36 F CB 1.639 40.635 39.000 -0.006 0.000 1.291 36 F HN 0.457 nan 8.300 nan 0.000 0.472 37 K N 0.622 121.059 120.400 0.063 0.000 2.148 37 K HA 0.117 4.436 4.320 -0.002 0.000 0.204 37 K C -0.198 176.456 176.600 0.090 0.000 1.050 37 K CA 1.164 57.424 56.287 -0.045 0.000 0.942 37 K CB 0.130 32.422 32.500 -0.346 0.000 0.724 37 K HN 0.403 nan 8.250 nan 0.000 0.446 38 L N 0.253 121.593 121.223 0.195 0.000 2.424 38 L HA 0.253 4.591 4.340 -0.002 0.000 0.258 38 L C -2.370 174.613 176.870 0.188 0.000 0.995 38 L CA -1.894 53.070 54.840 0.207 0.000 0.821 38 L CB 2.651 44.884 42.059 0.291 0.000 1.383 38 L HN -0.182 nan 8.230 nan 0.000 0.410 39 P HA 0.065 nan 4.420 nan 0.000 0.243 39 P C -0.623 176.752 177.300 0.125 0.000 1.668 39 P CA 0.123 63.289 63.100 0.111 0.000 0.898 39 P CB -0.073 31.680 31.700 0.088 0.000 1.637 40 V N -3.142 116.873 119.914 0.168 0.000 3.001 40 V HA 0.822 4.940 4.120 -0.002 0.000 0.314 40 V C -0.985 175.224 176.094 0.192 0.000 1.099 40 V CA -1.278 61.138 62.300 0.193 0.000 0.989 40 V CB 2.567 34.538 31.823 0.246 0.000 1.040 40 V HN -0.119 nan 8.190 nan 0.000 0.434 41 V N 3.256 123.274 119.914 0.173 0.000 2.817 41 V HA 0.644 4.763 4.120 -0.002 0.000 0.303 41 V C -2.802 173.288 176.094 -0.007 0.000 1.151 41 V CA -1.710 60.599 62.300 0.014 0.000 0.929 41 V CB 2.796 34.605 31.823 -0.022 0.000 1.030 41 V HN 1.001 nan 8.190 nan 0.000 0.427 42 P HA 0.273 nan 4.420 nan 0.000 0.269 42 P C -0.534 176.715 177.300 -0.085 0.000 1.215 42 P CA 0.159 63.116 63.100 -0.238 0.000 0.780 42 P CB 0.529 31.925 31.700 -0.507 0.000 0.898 43 A N 2.721 125.541 122.820 -0.001 0.000 2.511 43 A HA 0.063 4.381 4.320 -0.002 0.000 0.242 43 A C 0.815 178.379 177.584 -0.033 0.000 1.069 43 A CA -0.265 51.769 52.037 -0.006 0.000 0.763 43 A CB -0.526 18.483 19.000 0.015 0.000 1.001 43 A HN 0.669 nan 8.150 nan 0.000 0.498 44 N N 3.129 121.813 118.700 -0.026 0.000 3.254 44 N HA 0.169 4.907 4.740 -0.002 0.000 0.308 44 N C -0.689 174.844 175.510 0.039 0.000 1.281 44 N CA 0.276 53.323 53.050 -0.005 0.000 1.212 44 N CB -0.323 38.152 38.487 -0.020 0.000 1.478 44 N HN 0.602 nan 8.380 nan 0.000 0.548 45 M N -0.039 119.565 119.600 0.008 0.000 2.518 45 M HA 0.178 4.656 4.480 -0.002 0.000 0.300 45 M C 1.055 177.246 176.300 -0.183 0.000 1.175 45 M CA -0.772 54.483 55.300 -0.075 0.000 0.890 45 M CB 2.610 35.154 32.600 -0.092 0.000 1.710 45 M HN 0.132 nan 8.290 nan 0.000 0.453 46 Q N -0.380 119.111 119.800 -0.515 0.000 2.436 46 Q HA -0.053 4.286 4.340 -0.002 0.000 0.209 46 Q C 1.073 176.829 176.000 -0.406 0.000 0.965 46 Q CA 1.811 57.165 55.803 -0.749 0.000 0.910 46 Q CB -0.528 27.472 28.738 -1.229 0.000 0.980 46 Q HN 0.904 nan 8.270 nan 0.000 0.491 47 T N -2.366 111.997 114.554 -0.319 0.000 3.088 47 T HA 0.126 4.475 4.350 -0.002 0.000 0.259 47 T C 1.489 176.081 174.700 -0.181 0.000 1.122 47 T CA 0.190 62.132 62.100 -0.264 0.000 1.095 47 T CB 0.121 68.846 68.868 -0.239 0.000 0.930 47 T HN 0.213 nan 8.240 nan 0.000 0.508 48 I N -0.471 120.020 120.570 -0.131 0.000 3.673 48 I HA 0.528 4.697 4.170 -0.002 0.000 0.281 48 I C 0.781 176.845 176.117 -0.089 0.000 1.182 48 I CA -0.217 61.034 61.300 -0.081 0.000 1.391 48 I CB 0.112 38.085 38.000 -0.045 0.000 1.383 48 I HN 0.292 nan 8.210 nan 0.000 0.456 49 I N 1.323 121.858 120.570 -0.057 0.000 2.740 49 I HA 0.331 4.500 4.170 -0.002 0.000 0.303 49 I C -1.424 174.707 176.117 0.022 0.000 1.044 49 I CA -0.434 60.835 61.300 -0.052 0.000 1.064 49 I CB 2.032 39.990 38.000 -0.070 0.000 1.249 49 I HN 0.166 nan 8.210 nan 0.000 0.433 50 D N 3.133 123.506 120.400 -0.044 0.000 2.752 50 D HA 0.210 4.849 4.640 -0.002 0.000 0.313 50 D C -0.144 176.101 176.300 -0.092 0.000 1.225 50 D CA -0.483 53.495 54.000 -0.036 0.000 0.976 50 D CB 0.618 41.415 40.800 -0.004 0.000 1.443 50 D HN 0.502 nan 8.370 nan 0.000 0.515 51 E N -0.668 119.498 120.200 -0.056 0.000 2.208 51 E HA -0.021 4.328 4.350 -0.002 0.000 0.193 51 E C 1.745 178.361 176.600 0.026 0.000 0.988 51 E CA 0.319 56.736 56.400 0.028 0.000 0.828 51 E CB 0.216 29.994 29.700 0.131 0.000 0.763 51 E HN 0.283 nan 8.360 nan 0.000 0.478 52 R N 0.634 121.132 120.500 -0.003 0.000 2.073 52 R HA -0.074 4.264 4.340 -0.002 0.000 0.234 52 R C 2.378 178.665 176.300 -0.020 0.000 1.134 52 R CA 1.036 57.132 56.100 -0.007 0.000 0.952 52 R CB -0.250 30.042 30.300 -0.014 0.000 0.850 52 R HN 0.211 nan 8.270 nan 0.000 0.433 53 I N 0.390 120.923 120.570 -0.061 0.000 2.286 53 I HA -0.207 3.962 4.170 -0.002 0.000 0.245 53 I C 2.645 178.698 176.117 -0.106 0.000 1.104 53 I CA 1.011 62.263 61.300 -0.080 0.000 1.397 53 I CB -0.448 37.471 38.000 -0.136 0.000 1.072 53 I HN 0.136 nan 8.210 nan 0.000 0.417 54 A N 1.247 123.935 122.820 -0.221 0.000 1.892 54 A HA -0.286 4.032 4.320 -0.002 0.000 0.218 54 A C 2.480 179.809 177.584 -0.425 0.000 1.188 54 A CA 2.909 54.623 52.037 -0.539 0.000 0.631 54 A CB -1.394 17.266 19.000 -0.567 0.000 0.822 54 A HN 0.543 nan 8.150 nan 0.000 0.447 55 T N -3.225 111.220 114.554 -0.183 0.000 2.708 55 T HA -0.282 4.066 4.350 -0.002 0.000 0.266 55 T C 1.864 176.541 174.700 -0.038 0.000 1.037 55 T CA 1.684 63.721 62.100 -0.105 0.000 1.146 55 T CB -0.740 68.101 68.868 -0.044 0.000 0.865 55 T HN 0.516 nan 8.240 nan 0.000 0.435 56 Y N 2.410 122.657 120.300 -0.088 0.000 2.128 56 Y HA -0.072 4.476 4.550 -0.002 0.000 0.284 56 Y C 2.163 178.072 175.900 0.015 0.000 1.154 56 Y CA 1.325 59.401 58.100 -0.039 0.000 1.149 56 Y CB -0.542 37.882 38.460 -0.059 0.000 0.976 56 Y HN 0.171 nan 8.280 nan 0.000 0.505 57 L N -0.221 120.996 121.223 -0.010 0.000 2.017 57 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 57 L C 2.850 179.774 176.870 0.090 0.000 1.073 57 L CA 1.220 56.085 54.840 0.042 0.000 0.745 57 L CB -1.139 40.962 42.059 0.069 0.000 0.894 57 L HN 0.352 nan 8.230 nan 0.000 0.432 58 A N -0.028 122.822 122.820 0.051 0.000 1.902 58 A HA -0.224 4.094 4.320 -0.002 0.000 0.217 58 A C 2.149 179.756 177.584 0.038 0.000 1.181 58 A CA 1.676 53.791 52.037 0.129 0.000 0.623 58 A CB -0.501 18.577 19.000 0.129 0.000 0.818 58 A HN 0.454 nan 8.150 nan 0.000 0.443 59 E N -0.108 120.064 120.200 -0.047 0.000 2.204 59 E HA -0.125 4.224 4.350 -0.002 0.000 0.195 59 E C 0.526 177.065 176.600 -0.103 0.000 0.990 59 E CA 0.958 57.314 56.400 -0.073 0.000 0.821 59 E CB -0.087 29.557 29.700 -0.092 0.000 0.750 59 E HN 0.562 nan 8.360 nan 0.000 0.477 60 N N 0.419 119.032 118.700 -0.145 0.000 2.234 60 N HA 0.069 4.807 4.740 -0.002 0.000 0.227 60 N C -0.712 174.660 175.510 -0.230 0.000 1.151 60 N CA 0.050 52.999 53.050 -0.168 0.000 0.865 60 N CB 0.685 39.046 38.487 -0.209 0.000 1.066 60 N HN 0.104 nan 8.380 nan 0.000 0.515 61 N N -0.208 118.441 118.700 -0.085 0.000 2.741 61 N HA -0.213 4.525 4.740 -0.002 0.000 0.250 61 N C -1.289 174.235 175.510 0.023 0.000 1.115 61 N CA 0.626 53.656 53.050 -0.032 0.000 0.724 61 N CB -1.452 36.957 38.487 -0.130 0.000 1.090 61 N HN 0.337 nan 8.380 nan 0.000 0.558 62 Y N -0.257 120.166 120.300 0.204 0.000 2.334 62 Y HA 0.483 5.032 4.550 -0.002 0.000 0.328 62 Y C 0.520 176.522 175.900 0.169 0.000 1.130 62 Y CA -0.910 57.306 58.100 0.195 0.000 1.163 62 Y CB 0.537 39.040 38.460 0.072 0.000 1.207 62 Y HN 0.032 nan 8.280 nan 0.000 0.471 63 F N 4.837 124.681 119.950 -0.177 0.000 2.429 63 F HA 0.353 4.879 4.527 -0.002 0.000 0.348 63 F C -0.627 175.001 175.800 -0.287 0.000 1.109 63 F CA -1.021 56.526 58.000 -0.755 0.000 1.232 63 F CB 0.036 38.208 39.000 -1.380 0.000 1.157 63 F HN 0.424 nan 8.300 nan 0.000 0.564 64 Y N 3.924 123.620 120.300 -1.006 0.000 2.597 64 Y HA 0.763 5.312 4.550 -0.002 0.000 0.340 64 Y C -1.899 173.421 175.900 -0.966 0.000 1.097 64 Y CA -2.005 55.629 58.100 -0.777 0.000 1.037 64 Y CB 1.010 39.252 38.460 -0.363 0.000 1.305 64 Y HN 0.426 nan 8.280 nan 0.000 0.463 65 I N 4.716 124.882 120.570 -0.673 0.000 2.468 65 I HA 0.250 4.419 4.170 -0.002 0.000 0.285 65 I C -0.589 175.469 176.117 -0.098 0.000 1.039 65 I CA -0.883 60.133 61.300 -0.472 0.000 1.074 65 I CB 1.726 39.496 38.000 -0.383 0.000 1.228 65 I HN 0.607 nan 8.210 nan 0.000 0.436 66 M N 5.029 124.624 119.600 -0.008 0.000 2.240 66 M HA 0.181 4.659 4.480 -0.002 0.000 0.333 66 M C 0.170 176.370 176.300 -0.167 0.000 1.110 66 M CA 0.007 55.212 55.300 -0.158 0.000 1.173 66 M CB 0.488 32.816 32.600 -0.453 0.000 1.458 66 M HN 0.587 nan 8.290 nan 0.000 0.458 67 H N 1.238 120.239 119.070 -0.116 0.000 2.534 67 H HA 0.467 5.022 4.556 -0.002 0.000 0.364 67 H C 0.094 175.381 175.328 -0.069 0.000 1.328 67 H CA -0.579 55.425 56.048 -0.073 0.000 1.415 67 H CB 0.256 29.982 29.762 -0.059 0.000 1.573 67 H HN 0.588 nan 8.280 nan 0.000 0.601 68 R N 0.899 121.525 120.500 0.211 0.000 2.662 68 R HA 0.232 4.570 4.340 -0.002 0.000 0.396 68 R C -0.916 175.483 176.300 0.165 0.000 1.096 68 R CA -0.558 55.597 56.100 0.092 0.000 1.081 68 R CB -0.389 29.903 30.300 -0.012 0.000 1.382 68 R HN 0.377 nan 8.270 nan 0.000 0.580 69 F N 3.163 123.241 119.950 0.213 0.000 2.471 69 F HA 0.053 4.579 4.527 -0.002 0.000 0.353 69 F C 0.485 176.335 175.800 0.084 0.000 1.113 69 F CA 0.738 58.775 58.000 0.061 0.000 1.262 69 F CB 0.608 39.531 39.000 -0.128 0.000 1.146 69 F HN 0.311 nan 8.300 nan 0.000 0.578 70 Q N 4.401 123.958 119.800 -0.406 0.000 2.453 70 Q HA -0.180 4.158 4.340 -0.002 0.000 0.330 70 Q C -1.949 173.981 176.000 -0.117 0.000 1.417 70 Q CA 0.403 56.085 55.803 -0.203 0.000 0.902 70 Q CB -1.181 27.552 28.738 -0.007 0.000 1.154 70 Q HN 0.538 nan 8.270 nan 0.000 0.395 71 P HA -0.216 nan 4.420 nan 0.000 0.222 71 P C 1.215 178.388 177.300 -0.212 0.000 1.147 71 P CA 1.458 64.430 63.100 -0.213 0.000 0.790 71 P CB 0.017 31.562 31.700 -0.259 0.000 0.780 72 E N 1.485 121.602 120.200 -0.138 0.000 2.409 72 E HA -0.161 4.187 4.350 -0.002 0.000 0.198 72 E C 1.220 177.809 176.600 -0.017 0.000 1.024 72 E CA 0.976 57.332 56.400 -0.074 0.000 0.861 72 E CB -0.525 29.144 29.700 -0.052 0.000 0.788 72 E HN 0.288 nan 8.360 nan 0.000 0.521 73 K N 0.474 120.861 120.400 -0.021 0.000 2.400 73 K HA 0.132 4.450 4.320 -0.002 0.000 0.194 73 K C 2.181 178.831 176.600 0.085 0.000 1.033 73 K CA 0.014 56.319 56.287 0.031 0.000 1.021 73 K CB 0.175 32.686 32.500 0.018 0.000 0.808 73 K HN 0.051 nan 8.250 nan 0.000 0.505 74 R N 0.845 121.381 120.500 0.059 0.000 2.081 74 R HA -0.066 4.273 4.340 -0.002 0.000 0.235 74 R C 2.293 178.782 176.300 0.315 0.000 1.131 74 R CA 1.156 57.356 56.100 0.167 0.000 0.960 74 R CB -0.323 30.041 30.300 0.106 0.000 0.856 74 R HN 0.174 nan 8.270 nan 0.000 0.436 75 I N 1.040 121.794 120.570 0.305 0.000 2.315 75 I HA -0.266 3.903 4.170 -0.002 0.000 0.248 75 I C 2.122 178.345 176.117 0.176 0.000 1.117 75 I CA 1.552 63.007 61.300 0.258 0.000 1.404 75 I CB 0.019 38.153 38.000 0.223 0.000 1.071 75 I HN 0.182 nan 8.210 nan 0.000 0.419 76 S N 0.179 115.976 115.700 0.161 0.000 2.414 76 S HA -0.184 4.285 4.470 -0.002 0.000 0.227 76 S C 2.010 176.689 174.600 0.133 0.000 1.022 76 S CA 0.620 58.891 58.200 0.117 0.000 0.958 76 S CB -1.041 62.217 63.200 0.096 0.000 0.797 76 S HN 0.535 nan 8.310 nan 0.000 0.493 77 F N 2.758 122.736 119.950 0.047 0.000 2.065 77 F HA -0.090 4.436 4.527 -0.002 0.000 0.298 77 F C 1.913 177.747 175.800 0.056 0.000 1.112 77 F CA 1.470 59.493 58.000 0.038 0.000 1.212 77 F CB -0.516 38.503 39.000 0.031 0.000 0.975 77 F HN 0.131 nan 8.300 nan 0.000 0.476 78 I N 0.073 120.742 120.570 0.165 0.000 2.127 78 I HA -0.350 3.819 4.170 -0.002 0.000 0.241 78 I C 2.696 178.792 176.117 -0.034 0.000 1.075 78 I CA 1.618 62.957 61.300 0.065 0.000 1.334 78 I CB -0.606 37.486 38.000 0.153 0.000 1.040 78 I HN 0.083 nan 8.210 nan 0.000 0.405 79 R N 0.625 121.129 120.500 0.007 0.000 2.094 79 R HA -0.215 4.124 4.340 -0.002 0.000 0.239 79 R C 1.995 178.263 176.300 -0.054 0.000 1.137 79 R CA 2.181 58.276 56.100 -0.010 0.000 0.943 79 R CB -0.488 29.822 30.300 0.016 0.000 0.850 79 R HN 0.397 nan 8.270 nan 0.000 0.433 80 D N -0.169 120.180 120.400 -0.084 0.000 2.144 80 D HA -0.132 4.507 4.640 -0.002 0.000 0.200 80 D C 1.972 178.169 176.300 -0.171 0.000 0.978 80 D CA 1.035 54.971 54.000 -0.108 0.000 0.833 80 D CB -0.068 40.675 40.800 -0.096 0.000 0.961 80 D HN 0.131 nan 8.370 nan 0.000 0.470 81 M N 0.419 119.839 119.600 -0.301 0.000 2.086 81 M HA -0.103 4.376 4.480 -0.002 0.000 0.261 81 M C 2.068 178.291 176.300 -0.128 0.000 1.067 81 M CA 1.392 56.525 55.300 -0.278 0.000 1.116 81 M CB -0.994 31.349 32.600 -0.429 0.000 1.348 81 M HN 0.098 nan 8.290 nan 0.000 0.407 82 Q N -0.158 119.587 119.800 -0.092 0.000 2.230 82 Q HA -0.088 4.251 4.340 -0.002 0.000 0.202 82 Q C 2.061 178.042 176.000 -0.031 0.000 0.963 82 Q CA 1.716 57.496 55.803 -0.038 0.000 0.866 82 Q CB -0.205 28.524 28.738 -0.015 0.000 0.931 82 Q HN 0.635 nan 8.270 nan 0.000 0.452 83 S N 0.228 115.903 115.700 -0.041 0.000 2.481 83 S HA -0.034 4.435 4.470 -0.002 0.000 0.231 83 S C 1.536 176.117 174.600 -0.031 0.000 0.996 83 S CA 0.374 58.556 58.200 -0.030 0.000 0.942 83 S CB 0.062 63.245 63.200 -0.028 0.000 0.768 83 S HN 0.232 nan 8.310 nan 0.000 0.520 84 R N 0.413 120.887 120.500 -0.043 0.000 2.427 84 R HA 0.323 4.661 4.340 -0.002 0.000 0.262 84 R C 1.219 177.504 176.300 -0.026 0.000 0.943 84 R CA 0.349 56.427 56.100 -0.037 0.000 1.081 84 R CB 0.071 30.340 30.300 -0.051 0.000 1.166 84 R HN 0.517 nan 8.270 nan 0.000 0.534 85 G N 1.390 110.178 108.800 -0.019 0.000 2.198 85 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.260 85 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.260 85 G C -0.057 174.844 174.900 0.002 0.000 1.025 85 G CA 0.172 45.269 45.100 -0.005 0.000 0.769 85 G HN 0.189 nan 8.290 nan 0.000 0.507 86 L N -0.513 120.706 121.223 -0.007 0.000 2.330 86 L HA 0.615 4.953 4.340 -0.002 0.000 0.271 86 L C 1.134 178.027 176.870 0.039 0.000 1.013 86 L CA -1.438 53.411 54.840 0.015 0.000 0.816 86 L CB 1.570 43.622 42.059 -0.012 0.000 1.287 86 L HN 0.000 nan 8.230 nan 0.000 0.435 87 I N 1.772 122.401 120.570 0.098 0.000 2.618 87 I HA 0.076 4.245 4.170 -0.002 0.000 0.284 87 I C 0.533 176.775 176.117 0.209 0.000 1.146 87 I CA 0.296 61.669 61.300 0.122 0.000 1.425 87 I CB 1.037 39.130 38.000 0.156 0.000 1.383 87 I HN 0.641 nan 8.210 nan 0.000 0.562 88 A N 5.509 128.430 122.820 0.168 0.000 2.249 88 A HA 0.524 4.842 4.320 -0.002 0.000 0.314 88 A C -0.133 177.607 177.584 0.260 0.000 1.290 88 A CA -0.284 51.896 52.037 0.238 0.000 0.893 88 A CB 0.862 19.948 19.000 0.143 0.000 1.165 88 A HN 0.592 nan 8.150 nan 0.000 0.530 89 S N 3.409 119.257 115.700 0.246 0.000 2.774 89 S HA 0.630 5.099 4.470 -0.002 0.000 0.297 89 S C -0.392 174.248 174.600 0.067 0.000 1.143 89 S CA -0.618 57.589 58.200 0.012 0.000 1.090 89 S CB -0.286 62.574 63.200 -0.566 0.000 1.019 89 S HN 0.915 nan 8.310 nan 0.000 0.482 90 I N 1.323 121.974 120.570 0.134 0.000 3.133 90 I HA 0.811 4.980 4.170 -0.002 0.000 0.311 90 I C -0.226 175.931 176.117 0.068 0.000 1.072 90 I CA -0.856 60.503 61.300 0.099 0.000 1.015 90 I CB 2.094 40.207 38.000 0.188 0.000 1.233 90 I HN 0.369 nan 8.210 nan 0.000 0.473 91 S N 1.503 117.223 115.700 0.035 0.000 2.537 91 S HA 0.772 5.240 4.470 -0.002 0.000 0.301 91 S C -0.494 174.136 174.600 0.050 0.000 1.092 91 S CA -0.626 57.599 58.200 0.042 0.000 1.048 91 S CB 1.960 65.172 63.200 0.020 0.000 1.053 91 S HN 0.706 nan 8.310 nan 0.000 0.501 92 V N -0.025 119.927 119.914 0.064 0.000 2.962 92 V HA 1.032 5.151 4.120 -0.002 0.000 0.313 92 V C 0.344 176.458 176.094 0.033 0.000 1.099 92 V CA -0.655 61.677 62.300 0.054 0.000 0.971 92 V CB 1.305 33.209 31.823 0.134 0.000 1.028 92 V HN 0.861 nan 8.190 nan 0.000 0.430 93 G N 0.417 109.227 108.800 0.015 0.000 2.574 93 G HA2 0.538 4.497 3.960 -0.002 0.000 0.248 93 G HA3 0.538 4.497 3.960 -0.002 0.000 0.248 93 G C 0.535 175.452 174.900 0.029 0.000 1.422 93 G CA 0.070 45.183 45.100 0.021 0.000 1.051 93 G HN 1.870 nan 8.290 nan 0.000 0.560 94 V N -3.297 116.644 119.914 0.046 0.000 3.398 94 V HA 0.418 4.536 4.120 -0.002 0.000 0.298 94 V C 0.581 176.773 176.094 0.163 0.000 1.496 94 V CA -0.218 62.130 62.300 0.078 0.000 1.044 94 V CB -0.670 31.195 31.823 0.070 0.000 0.880 94 V HN 0.349 nan 8.190 nan 0.000 0.443 95 K N 1.321 121.793 120.400 0.120 0.000 2.149 95 K HA 0.223 4.541 4.320 -0.002 0.000 0.245 95 K C 1.270 177.987 176.600 0.195 0.000 1.024 95 K CA 0.484 56.841 56.287 0.116 0.000 0.899 95 K CB 1.045 33.577 32.500 0.053 0.000 1.038 95 K HN 0.334 nan 8.250 nan 0.000 0.496 96 E N 1.437 121.696 120.200 0.098 0.000 2.070 96 E HA -0.306 4.043 4.350 -0.002 0.000 0.197 96 E C 1.161 177.847 176.600 0.143 0.000 1.004 96 E CA 2.195 58.634 56.400 0.065 0.000 0.805 96 E CB -0.010 29.671 29.700 -0.033 0.000 0.744 96 E HN 0.681 nan 8.360 nan 0.000 0.451 97 D N 0.335 120.793 120.400 0.097 0.000 2.218 97 D HA -0.218 4.421 4.640 -0.002 0.000 0.204 97 D C 1.464 177.854 176.300 0.150 0.000 0.976 97 D CA 0.985 55.041 54.000 0.094 0.000 0.853 97 D CB -0.480 40.345 40.800 0.042 0.000 0.939 97 D HN 0.296 nan 8.370 nan 0.000 0.481 98 E N -0.193 120.105 120.200 0.163 0.000 2.208 98 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 98 E C 1.969 178.683 176.600 0.190 0.000 0.988 98 E CA 0.439 56.950 56.400 0.186 0.000 0.828 98 E CB -0.453 29.307 29.700 0.101 0.000 0.763 98 E HN 0.533 nan 8.360 nan 0.000 0.478 99 Y N 1.283 121.611 120.300 0.046 0.000 2.242 99 Y HA -0.179 4.369 4.550 -0.002 0.000 0.291 99 Y C 2.604 178.579 175.900 0.125 0.000 1.137 99 Y CA 1.527 59.596 58.100 -0.051 0.000 1.181 99 Y CB 0.037 38.278 38.460 -0.366 0.000 0.989 99 Y HN 0.115 nan 8.280 nan 0.000 0.527 100 E N -0.116 120.221 120.200 0.229 0.000 2.046 100 E HA -0.219 4.129 4.350 -0.002 0.000 0.190 100 E C 1.990 178.678 176.600 0.147 0.000 0.982 100 E CA 1.019 57.508 56.400 0.149 0.000 0.800 100 E CB -0.432 29.338 29.700 0.118 0.000 0.756 100 E HN 0.308 nan 8.360 nan 0.000 0.449 101 F N 1.252 121.226 119.950 0.040 0.000 2.063 101 F HA -0.304 4.222 4.527 -0.002 0.000 0.298 101 F C 2.021 177.823 175.800 0.003 0.000 1.105 101 F CA 1.807 59.819 58.000 0.019 0.000 1.215 101 F CB -0.832 38.179 39.000 0.018 0.000 0.972 101 F HN -0.046 nan 8.300 nan 0.000 0.483 102 V N 0.359 120.193 119.914 -0.133 0.000 2.332 102 V HA -0.353 3.766 4.120 -0.002 0.000 0.248 102 V C 2.409 178.320 176.094 -0.307 0.000 1.055 102 V CA 2.407 64.536 62.300 -0.285 0.000 1.038 102 V CB -0.806 30.927 31.823 -0.149 0.000 0.651 102 V HN 0.467 nan 8.190 nan 0.000 0.450 103 Q N -1.085 118.580 119.800 -0.226 0.000 2.123 103 Q HA -0.185 4.154 4.340 -0.002 0.000 0.199 103 Q C 2.454 178.350 176.000 -0.172 0.000 0.966 103 Q CA 1.082 56.722 55.803 -0.272 0.000 0.845 103 Q CB -0.146 28.464 28.738 -0.213 0.000 0.907 103 Q HN 0.623 nan 8.270 nan 0.000 0.439 104 Q N 0.531 120.252 119.800 -0.131 0.000 2.096 104 Q HA -0.147 4.191 4.340 -0.002 0.000 0.204 104 Q C 2.232 178.146 176.000 -0.143 0.000 0.982 104 Q CA 1.128 56.874 55.803 -0.095 0.000 0.850 104 Q CB -0.277 28.441 28.738 -0.033 0.000 0.901 104 Q HN 0.441 nan 8.270 nan 0.000 0.422 105 L N 0.021 121.088 121.223 -0.260 0.000 2.017 105 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 105 L C 2.469 179.237 176.870 -0.170 0.000 1.073 105 L CA 1.217 55.911 54.840 -0.244 0.000 0.745 105 L CB -0.682 41.154 42.059 -0.372 0.000 0.894 105 L HN 0.137 nan 8.230 nan 0.000 0.432 106 A N -0.198 122.510 122.820 -0.187 0.000 1.969 106 A HA -0.085 4.234 4.320 -0.002 0.000 0.218 106 A C 2.509 179.947 177.584 -0.243 0.000 1.169 106 A CA 1.485 53.411 52.037 -0.186 0.000 0.635 106 A CB -0.528 18.390 19.000 -0.135 0.000 0.810 106 A HN 0.409 nan 8.150 nan 0.000 0.445 107 A N 0.034 122.760 122.820 -0.156 0.000 1.873 107 A HA -0.153 4.165 4.320 -0.002 0.000 0.215 107 A C 1.889 179.463 177.584 -0.016 0.000 1.186 107 A CA 1.480 53.456 52.037 -0.100 0.000 0.616 107 A CB -0.504 18.470 19.000 -0.045 0.000 0.823 107 A HN 0.521 nan 8.150 nan 0.000 0.442 108 E N -1.289 118.915 120.200 0.006 0.000 2.209 108 E HA -0.196 4.153 4.350 -0.002 0.000 0.196 108 E C -0.270 176.464 176.600 0.222 0.000 0.993 108 E CA 1.227 57.680 56.400 0.089 0.000 0.819 108 E CB -0.277 29.445 29.700 0.036 0.000 0.745 108 E HN 0.797 nan 8.360 nan 0.000 0.477 109 H N -1.864 117.191 119.070 -0.025 0.000 2.984 109 H HA -0.123 4.431 4.556 -0.002 0.000 0.297 109 H C -0.979 174.334 175.328 -0.025 0.000 1.295 109 H CA 0.388 56.422 56.048 -0.023 0.000 1.158 109 H CB -1.696 28.058 29.762 -0.015 0.000 1.361 109 H HN -0.020 nan 8.280 nan 0.000 0.416 110 L N 1.405 122.641 121.223 0.020 0.000 2.301 110 L HA 0.465 4.804 4.340 -0.002 0.000 0.278 110 L C -0.206 176.651 176.870 -0.022 0.000 1.022 110 L CA 0.184 55.029 54.840 0.008 0.000 0.854 110 L CB 1.147 43.204 42.059 -0.003 0.000 1.226 110 L HN 0.215 nan 8.230 nan 0.000 0.429 111 T N 6.249 120.804 114.554 0.001 0.000 2.893 111 T HA 0.428 4.777 4.350 -0.002 0.000 0.324 111 T C -2.523 172.187 174.700 0.017 0.000 1.082 111 T CA -1.107 60.989 62.100 -0.006 0.000 0.983 111 T CB 0.936 69.803 68.868 -0.002 0.000 1.005 111 T HN 0.303 nan 8.240 nan 0.000 0.475 112 P HA 0.176 nan 4.420 nan 0.000 0.266 112 P C 0.615 177.945 177.300 0.049 0.000 1.195 112 P CA -0.093 63.050 63.100 0.072 0.000 0.768 112 P CB 0.866 32.632 31.700 0.109 0.000 0.838 113 E N 1.024 121.254 120.200 0.049 0.000 2.110 113 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 113 E C -0.207 176.206 176.600 -0.312 0.000 0.988 113 E CA 1.561 57.903 56.400 -0.096 0.000 0.804 113 E CB -0.245 29.413 29.700 -0.070 0.000 0.745 113 E HN 0.519 nan 8.360 nan 0.000 0.458 114 Y N -1.059 119.333 120.300 0.153 0.000 2.442 114 Y HA 0.493 5.041 4.550 -0.002 0.000 0.344 114 Y C -0.502 175.487 175.900 0.148 0.000 0.976 114 Y CA -0.881 57.341 58.100 0.204 0.000 1.040 114 Y CB 1.580 40.169 38.460 0.215 0.000 1.228 114 Y HN -0.225 nan 8.280 nan 0.000 0.451 115 I N 2.583 123.325 120.570 0.287 0.000 2.466 115 I HA 0.392 4.560 4.170 -0.002 0.000 0.289 115 I C -0.800 175.431 176.117 0.191 0.000 1.026 115 I CA -0.616 60.802 61.300 0.197 0.000 1.078 115 I CB 2.236 40.315 38.000 0.131 0.000 1.249 115 I HN 0.566 nan 8.210 nan 0.000 0.429 116 T N 6.856 121.499 114.554 0.148 0.000 2.756 116 T HA 0.528 4.877 4.350 -0.002 0.000 0.290 116 T C 0.031 174.781 174.700 0.084 0.000 0.985 116 T CA -0.317 61.855 62.100 0.119 0.000 0.955 116 T CB 0.654 69.577 68.868 0.091 0.000 0.930 116 T HN 0.267 nan 8.240 nan 0.000 0.451 117 I N 3.500 124.114 120.570 0.073 0.000 2.379 117 I HA 0.194 4.363 4.170 -0.002 0.000 0.290 117 I C 0.285 176.431 176.117 0.050 0.000 1.063 117 I CA -0.177 61.155 61.300 0.053 0.000 1.351 117 I CB 0.470 38.494 38.000 0.040 0.000 1.410 117 I HN 0.541 nan 8.210 nan 0.000 0.505 118 D N 8.455 128.882 120.400 0.045 0.000 2.456 118 D HA 0.357 4.995 4.640 -0.002 0.000 0.287 118 D C -0.881 175.443 176.300 0.040 0.000 1.186 118 D CA -0.245 53.780 54.000 0.042 0.000 0.916 118 D CB 0.410 41.233 40.800 0.039 0.000 1.029 118 D HN 0.101 nan 8.370 nan 0.000 0.498 119 I N 2.135 122.732 120.570 0.044 0.000 2.545 119 I HA 0.358 4.527 4.170 -0.002 0.000 0.292 119 I C 1.434 177.589 176.117 0.064 0.000 1.040 119 I CA -0.876 60.453 61.300 0.048 0.000 1.068 119 I CB 1.293 39.318 38.000 0.042 0.000 1.251 119 I HN 0.314 nan 8.210 nan 0.000 0.424 120 A N 4.975 127.836 122.820 0.069 0.000 1.883 120 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 120 A C 1.223 178.889 177.584 0.135 0.000 1.186 120 A CA 1.383 53.467 52.037 0.079 0.000 0.624 120 A CB -0.476 18.561 19.000 0.061 0.000 0.822 120 A HN 0.791 nan 8.150 nan 0.000 0.444 121 H N -0.893 118.186 119.070 0.016 0.000 2.486 121 H HA 0.391 4.946 4.556 -0.002 0.000 0.239 121 H C 1.214 176.564 175.328 0.038 0.000 1.480 121 H CA -0.121 55.939 56.048 0.020 0.000 1.324 121 H CB 0.074 29.829 29.762 -0.011 0.000 1.486 121 H HN 0.314 nan 8.280 nan 0.000 0.544 122 G N 1.192 110.073 108.800 0.135 0.000 2.650 122 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.214 122 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.214 122 G C 0.579 175.510 174.900 0.052 0.000 1.136 122 G CA -0.144 44.991 45.100 0.058 0.000 0.789 122 G HN 0.700 nan 8.290 nan 0.000 0.536 123 H N 0.897 119.913 119.070 -0.089 0.000 3.216 123 H HA 0.380 4.935 4.556 -0.002 0.000 0.263 123 H C -0.309 174.887 175.328 -0.220 0.000 1.601 123 H CA -0.028 55.952 56.048 -0.113 0.000 1.509 123 H CB -0.206 29.537 29.762 -0.031 0.000 1.759 123 H HN 0.255 nan 8.280 nan 0.000 0.533 124 S N 3.084 118.765 115.700 -0.032 0.000 2.547 124 S HA 0.086 4.555 4.470 -0.002 0.000 0.270 124 S C 0.337 174.916 174.600 -0.036 0.000 1.150 124 S CA -1.137 56.990 58.200 -0.121 0.000 0.850 124 S CB 1.338 64.447 63.200 -0.152 0.000 1.118 124 S HN 0.551 nan 8.310 nan 0.000 0.461 125 N N 1.422 120.093 118.700 -0.047 0.000 2.223 125 N HA -0.037 4.701 4.740 -0.002 0.000 0.185 125 N C 1.955 177.475 175.510 0.018 0.000 1.016 125 N CA 1.622 54.666 53.050 -0.008 0.000 0.863 125 N CB -0.843 37.634 38.487 -0.017 0.000 0.983 125 N HN 0.826 nan 8.380 nan 0.000 0.429 126 A N 0.481 123.307 122.820 0.011 0.000 1.933 126 A HA -0.067 4.252 4.320 -0.002 0.000 0.218 126 A C 2.477 180.097 177.584 0.060 0.000 1.175 126 A CA 1.126 53.192 52.037 0.048 0.000 0.628 126 A CB -0.588 18.434 19.000 0.036 0.000 0.814 126 A HN 0.106 nan 8.150 nan 0.000 0.444 127 V N 0.079 120.013 119.914 0.033 0.000 2.307 127 V HA -0.237 3.882 4.120 -0.002 0.000 0.245 127 V C 2.412 178.528 176.094 0.037 0.000 1.045 127 V CA 1.909 64.228 62.300 0.033 0.000 1.024 127 V CB -0.636 31.203 31.823 0.027 0.000 0.651 127 V HN 0.572 nan 8.190 nan 0.000 0.449 128 I N 0.617 121.211 120.570 0.040 0.000 2.163 128 I HA -0.274 3.894 4.170 -0.002 0.000 0.243 128 I C 2.401 178.552 176.117 0.057 0.000 1.085 128 I CA 1.657 62.981 61.300 0.041 0.000 1.347 128 I CB -0.536 37.488 38.000 0.040 0.000 1.044 128 I HN 0.367 nan 8.210 nan 0.000 0.408 129 N N 0.431 119.180 118.700 0.083 0.000 2.104 129 N HA -0.224 4.514 4.740 -0.002 0.000 0.190 129 N C 1.746 177.348 175.510 0.154 0.000 1.024 129 N CA 1.416 54.550 53.050 0.140 0.000 0.853 129 N CB -0.386 38.209 38.487 0.180 0.000 1.008 129 N HN 0.253 nan 8.380 nan 0.000 0.424 130 M N 0.735 120.380 119.600 0.075 0.000 2.175 130 M HA 0.074 4.553 4.480 -0.002 0.000 0.264 130 M C 1.678 177.975 176.300 -0.005 0.000 1.063 130 M CA 1.027 56.286 55.300 -0.068 0.000 1.119 130 M CB -0.350 32.191 32.600 -0.098 0.000 1.377 130 M HN 0.059 nan 8.290 nan 0.000 0.415 131 I N -0.284 120.296 120.570 0.016 0.000 2.163 131 I HA -0.384 3.785 4.170 -0.002 0.000 0.243 131 I C 2.319 178.447 176.117 0.018 0.000 1.085 131 I CA 1.660 62.965 61.300 0.008 0.000 1.347 131 I CB -0.573 37.427 38.000 0.001 0.000 1.044 131 I HN 0.406 nan 8.210 nan 0.000 0.408 132 Q N -0.676 119.154 119.800 0.050 0.000 2.119 132 Q HA -0.266 4.073 4.340 -0.002 0.000 0.201 132 Q C 2.174 178.236 176.000 0.103 0.000 0.972 132 Q CA 1.636 57.475 55.803 0.061 0.000 0.847 132 Q CB -0.230 28.553 28.738 0.075 0.000 0.903 132 Q HN 0.521 nan 8.270 nan 0.000 0.433 133 H N 0.493 119.584 119.070 0.035 0.000 2.321 133 H HA -0.077 4.478 4.556 -0.002 0.000 0.300 133 H C 1.695 177.069 175.328 0.077 0.000 1.087 133 H CA 1.697 57.794 56.048 0.082 0.000 1.319 133 H CB -0.055 29.658 29.762 -0.081 0.000 1.379 133 H HN 0.155 nan 8.280 nan 0.000 0.501 134 I N 0.034 120.587 120.570 -0.029 0.000 2.252 134 I HA -0.229 3.940 4.170 -0.002 0.000 0.245 134 I C 2.319 178.390 176.117 -0.077 0.000 1.102 134 I CA 1.015 62.263 61.300 -0.086 0.000 1.385 134 I CB -0.163 37.810 38.000 -0.045 0.000 1.064 134 I HN 0.151 nan 8.210 nan 0.000 0.414 135 K N 0.903 121.268 120.400 -0.058 0.000 2.097 135 K HA -0.211 4.108 4.320 -0.002 0.000 0.206 135 K C 2.033 178.574 176.600 -0.098 0.000 1.049 135 K CA 1.234 57.479 56.287 -0.069 0.000 0.933 135 K CB -0.350 32.117 32.500 -0.056 0.000 0.717 135 K HN 0.323 nan 8.250 nan 0.000 0.442 136 K N 0.238 120.563 120.400 -0.124 0.000 2.002 136 K HA -0.160 4.158 4.320 -0.002 0.000 0.209 136 K C 1.976 178.376 176.600 -0.333 0.000 1.048 136 K CA 1.343 57.489 56.287 -0.235 0.000 0.930 136 K CB -0.024 32.302 32.500 -0.289 0.000 0.714 136 K HN 0.250 nan 8.250 nan 0.000 0.438 137 H N -0.526 118.423 119.070 -0.201 0.000 2.415 137 H HA 0.096 4.651 4.556 -0.002 0.000 0.297 137 H C 0.512 175.730 175.328 -0.182 0.000 1.048 137 H CA 0.826 56.742 56.048 -0.219 0.000 1.365 137 H CB 0.402 29.957 29.762 -0.345 0.000 1.421 137 H HN 0.115 nan 8.280 nan 0.000 0.533 138 L N 2.790 123.977 121.223 -0.060 0.000 2.784 138 L HA 0.197 4.536 4.340 -0.002 0.000 0.241 138 L C -1.719 175.114 176.870 -0.062 0.000 1.352 138 L CA -1.282 53.518 54.840 -0.068 0.000 0.911 138 L CB 1.519 43.532 42.059 -0.077 0.000 1.227 138 L HN -0.028 nan 8.230 nan 0.000 0.501 139 P HA -0.130 nan 4.420 nan 0.000 0.226 139 P C 0.809 178.081 177.300 -0.047 0.000 1.153 139 P CA 1.125 64.188 63.100 -0.061 0.000 0.777 139 P CB 0.454 32.117 31.700 -0.063 0.000 0.794 140 E N -0.538 119.641 120.200 -0.035 0.000 2.479 140 E HA 0.101 4.450 4.350 -0.002 0.000 0.193 140 E C 0.140 176.730 176.600 -0.017 0.000 1.049 140 E CA -0.062 56.325 56.400 -0.022 0.000 0.870 140 E CB 0.160 29.852 29.700 -0.013 0.000 0.944 140 E HN 0.168 nan 8.360 nan 0.000 0.492 141 S N 1.011 116.699 115.700 -0.021 0.000 2.528 141 S HA 0.116 4.584 4.470 -0.002 0.000 0.277 141 S C -0.358 174.249 174.600 0.012 0.000 1.297 141 S CA -0.397 57.799 58.200 -0.006 0.000 1.052 141 S CB 0.275 63.476 63.200 0.003 0.000 0.917 141 S HN 0.168 nan 8.310 nan 0.000 0.492 142 F N 4.409 124.275 119.950 -0.141 0.000 2.444 142 F HA 0.359 4.885 4.527 -0.002 0.000 0.360 142 F C -0.268 175.559 175.800 0.044 0.000 1.106 142 F CA -0.382 57.570 58.000 -0.081 0.000 1.170 142 F CB 0.418 39.294 39.000 -0.207 0.000 1.113 142 F HN 0.210 nan 8.300 nan 0.000 0.521 143 V N 8.426 128.230 119.914 -0.183 0.000 2.350 143 V HA 0.288 4.407 4.120 -0.002 0.000 0.276 143 V C 0.139 176.219 176.094 -0.023 0.000 1.028 143 V CA -0.635 61.644 62.300 -0.034 0.000 0.860 143 V CB 1.137 32.917 31.823 -0.071 0.000 0.990 143 V HN 0.536 nan 8.190 nan 0.000 0.453 144 I N 4.630 125.301 120.570 0.169 0.000 2.336 144 I HA 0.719 4.888 4.170 -0.002 0.000 0.292 144 I C 0.394 176.570 176.117 0.097 0.000 0.991 144 I CA -0.105 61.299 61.300 0.174 0.000 1.227 144 I CB 1.532 39.697 38.000 0.275 0.000 1.366 144 I HN 0.660 nan 8.210 nan 0.000 0.466 145 A N 4.572 127.427 122.820 0.058 0.000 2.365 145 A HA 1.004 5.322 4.320 -0.002 0.000 0.318 145 A C -0.120 177.487 177.584 0.038 0.000 1.091 145 A CA -0.282 51.780 52.037 0.041 0.000 0.763 145 A CB 1.672 20.682 19.000 0.017 0.000 1.248 145 A HN 0.891 nan 8.150 nan 0.000 0.442 146 G N 0.586 109.410 108.800 0.040 0.000 2.341 146 G HA2 0.416 4.374 3.960 -0.002 0.000 0.299 146 G HA3 0.416 4.374 3.960 -0.002 0.000 0.299 146 G C -1.671 173.259 174.900 0.051 0.000 1.274 146 G CA -0.870 44.254 45.100 0.041 0.000 0.853 146 G HN 0.712 nan 8.290 nan 0.000 0.493 147 N N -0.388 118.348 118.700 0.060 0.000 2.524 147 N HA 0.621 5.359 4.740 -0.002 0.000 0.283 147 N C 0.262 175.814 175.510 0.071 0.000 1.142 147 N CA -0.034 53.049 53.050 0.055 0.000 0.984 147 N CB 1.833 40.349 38.487 0.049 0.000 1.155 147 N HN 0.922 nan 8.380 nan 0.000 0.467 148 V N -2.095 117.840 119.914 0.035 0.000 3.046 148 V HA 0.954 5.073 4.120 -0.002 0.000 0.316 148 V C 0.678 176.770 176.094 -0.004 0.000 1.104 148 V CA -0.773 61.542 62.300 0.025 0.000 1.006 148 V CB 1.676 33.467 31.823 -0.053 0.000 1.058 148 V HN 0.620 nan 8.190 nan 0.000 0.440 149 G N 0.417 109.220 108.800 0.005 0.000 4.008 149 G HA2 0.505 4.463 3.960 -0.002 0.000 0.278 149 G HA3 0.505 4.463 3.960 -0.002 0.000 0.278 149 G C 0.247 175.133 174.900 -0.023 0.000 1.021 149 G CA 0.583 45.676 45.100 -0.010 0.000 0.833 149 G HN 1.299 nan 8.290 nan 0.000 0.454 150 T N -3.067 111.385 114.554 -0.170 0.000 2.896 150 T HA 0.612 4.960 4.350 -0.002 0.000 0.297 150 T C -2.281 172.077 174.700 -0.571 0.000 1.108 150 T CA -1.602 60.208 62.100 -0.483 0.000 1.004 150 T CB 3.201 71.934 68.868 -0.224 0.000 1.159 150 T HN -0.181 nan 8.240 nan 0.000 0.499 151 P HA -0.100 nan 4.420 nan 0.000 0.217 151 P C 1.408 178.512 177.300 -0.327 0.000 1.150 151 P CA 1.180 63.952 63.100 -0.547 0.000 0.832 151 P CB 0.122 31.442 31.700 -0.634 0.000 0.787 152 E N 0.929 120.963 120.200 -0.276 0.000 2.110 152 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 152 E C 2.049 178.471 176.600 -0.297 0.000 0.988 152 E CA 1.634 57.934 56.400 -0.168 0.000 0.804 152 E CB -1.536 28.147 29.700 -0.030 0.000 0.745 152 E HN 0.194 nan 8.360 nan 0.000 0.458 153 A N 1.866 124.375 122.820 -0.518 0.000 1.873 153 A HA -0.073 4.245 4.320 -0.002 0.000 0.215 153 A C 2.691 180.037 177.584 -0.396 0.000 1.186 153 A CA 1.587 53.111 52.037 -0.855 0.000 0.616 153 A CB -0.861 17.684 19.000 -0.758 0.000 0.823 153 A HN 0.136 nan 8.150 nan 0.000 0.442 154 V N 0.036 119.782 119.914 -0.280 0.000 2.282 154 V HA -0.336 3.782 4.120 -0.002 0.000 0.249 154 V C 2.690 178.702 176.094 -0.137 0.000 1.057 154 V CA 2.522 64.716 62.300 -0.177 0.000 1.032 154 V CB -0.809 30.915 31.823 -0.166 0.000 0.645 154 V HN 0.544 nan 8.190 nan 0.000 0.447 155 R N -0.615 119.800 120.500 -0.142 0.000 2.081 155 R HA -0.189 4.150 4.340 -0.002 0.000 0.235 155 R C 2.428 178.687 176.300 -0.069 0.000 1.131 155 R CA 1.782 57.827 56.100 -0.091 0.000 0.960 155 R CB -0.269 29.983 30.300 -0.079 0.000 0.856 155 R HN 0.625 nan 8.270 nan 0.000 0.436 156 E N 0.589 120.741 120.200 -0.080 0.000 2.072 156 E HA -0.148 4.201 4.350 -0.002 0.000 0.191 156 E C 1.909 178.495 176.600 -0.024 0.000 0.985 156 E CA 0.834 57.218 56.400 -0.027 0.000 0.801 156 E CB 0.098 29.818 29.700 0.033 0.000 0.750 156 E HN 0.264 nan 8.360 nan 0.000 0.452 157 L N 0.529 121.722 121.223 -0.050 0.000 2.056 157 L HA -0.146 4.193 4.340 -0.002 0.000 0.207 157 L C 2.372 179.218 176.870 -0.040 0.000 1.078 157 L CA 1.136 55.955 54.840 -0.034 0.000 0.749 157 L CB -0.450 41.586 42.059 -0.038 0.000 0.901 157 L HN 0.158 nan 8.230 nan 0.000 0.433 158 E N 0.320 120.489 120.200 -0.050 0.000 2.077 158 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 158 E C 1.882 178.456 176.600 -0.042 0.000 0.989 158 E CA 1.201 57.571 56.400 -0.050 0.000 0.800 158 E CB -0.095 29.576 29.700 -0.048 0.000 0.746 158 E HN 0.455 nan 8.360 nan 0.000 0.452 159 N N 0.609 119.289 118.700 -0.033 0.000 2.309 159 N HA -0.083 4.656 4.740 -0.002 0.000 0.182 159 N C 1.522 177.021 175.510 -0.019 0.000 1.018 159 N CA 1.049 54.085 53.050 -0.023 0.000 0.876 159 N CB -0.238 38.240 38.487 -0.016 0.000 0.972 159 N HN 0.123 nan 8.380 nan 0.000 0.434 160 A N -0.332 122.479 122.820 -0.016 0.000 2.067 160 A HA 0.237 4.555 4.320 -0.002 0.000 0.219 160 A C 1.627 179.199 177.584 -0.021 0.000 1.158 160 A CA 1.667 53.699 52.037 -0.009 0.000 0.661 160 A CB -0.302 18.699 19.000 0.002 0.000 0.801 160 A HN 0.376 nan 8.150 nan 0.000 0.452 161 G N -3.061 105.716 108.800 -0.038 0.000 2.273 161 G HA2 0.264 4.223 3.960 -0.002 0.000 0.162 161 G HA3 0.264 4.223 3.960 -0.002 0.000 0.162 161 G C 0.336 175.182 174.900 -0.091 0.000 1.006 161 G CA 0.033 45.098 45.100 -0.059 0.000 0.704 161 G HN 1.405 nan 8.290 nan 0.000 0.487 162 A N 0.659 123.429 122.820 -0.083 0.000 2.540 162 A HA 0.475 4.794 4.320 -0.002 0.000 0.239 162 A C 1.151 178.624 177.584 -0.186 0.000 1.061 162 A CA 0.990 52.959 52.037 -0.113 0.000 0.758 162 A CB 0.250 19.210 19.000 -0.068 0.000 0.991 162 A HN 0.217 nan 8.150 nan 0.000 0.502 163 D N 0.722 120.912 120.400 -0.350 0.000 2.289 163 D HA 0.275 4.913 4.640 -0.002 0.000 0.207 163 D C 0.659 176.749 176.300 -0.349 0.000 0.966 163 D CA 1.654 55.309 54.000 -0.575 0.000 0.868 163 D CB 0.268 40.230 40.800 -1.397 0.000 0.943 163 D HN 0.723 nan 8.370 nan 0.000 0.514 164 A N 0.058 122.787 122.820 -0.152 0.000 2.610 164 A HA 0.564 4.883 4.320 -0.002 0.000 0.291 164 A C -0.541 177.075 177.584 0.052 0.000 1.086 164 A CA -0.631 51.449 52.037 0.071 0.000 0.677 164 A CB 1.585 20.783 19.000 0.330 0.000 1.278 164 A HN 0.004 nan 8.150 nan 0.000 0.414 165 T N -1.201 113.385 114.554 0.054 0.000 2.908 165 T HA 0.742 5.090 4.350 -0.002 0.000 0.290 165 T C -0.643 174.085 174.700 0.047 0.000 1.034 165 T CA -0.722 61.397 62.100 0.032 0.000 1.010 165 T CB 1.730 70.591 68.868 -0.011 0.000 1.068 165 T HN 0.750 nan 8.240 nan 0.000 0.481 166 K N 1.866 122.290 120.400 0.040 0.000 2.394 166 K HA 0.616 4.935 4.320 -0.002 0.000 0.260 166 K C -1.445 175.166 176.600 0.019 0.000 0.967 166 K CA -0.756 55.557 56.287 0.044 0.000 0.855 166 K CB 1.297 33.831 32.500 0.058 0.000 1.101 166 K HN 0.554 nan 8.250 nan 0.000 0.433 167 V N 3.189 123.108 119.914 0.009 0.000 2.394 167 V HA 0.807 4.926 4.120 -0.002 0.000 0.282 167 V C 0.112 176.192 176.094 -0.023 0.000 1.031 167 V CA -0.157 62.132 62.300 -0.019 0.000 0.881 167 V CB 1.192 32.993 31.823 -0.036 0.000 0.982 167 V HN 0.970 nan 8.190 nan 0.000 0.451 168 G N 5.435 114.211 108.800 -0.040 0.000 2.196 168 G HA2 0.222 4.181 3.960 -0.002 0.000 0.215 168 G HA3 0.222 4.181 3.960 -0.002 0.000 0.215 168 G C -1.469 173.415 174.900 -0.026 0.000 1.640 168 G CA -0.842 44.227 45.100 -0.051 0.000 0.946 168 G HN 0.386 nan 8.290 nan 0.000 0.710 169 I N 2.386 122.932 120.570 -0.041 0.000 2.495 169 I HA 0.435 4.603 4.170 -0.002 0.000 0.277 169 I C 1.146 177.268 176.117 0.008 0.000 1.045 169 I CA 0.322 61.623 61.300 0.003 0.000 1.135 169 I CB 0.579 38.597 38.000 0.029 0.000 1.241 169 I HN 1.721 nan 8.210 nan 0.000 0.469 170 G N 8.941 117.750 108.800 0.015 0.000 2.370 170 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.293 170 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.293 170 G C -1.398 173.507 174.900 0.009 0.000 0.992 170 G CA -0.359 44.754 45.100 0.021 0.000 1.247 170 G HN 0.491 nan 8.290 nan 0.000 0.505 171 P HA 0.007 nan 4.420 nan 0.000 0.226 171 P C 1.414 178.723 177.300 0.014 0.000 1.153 171 P CA 1.440 64.528 63.100 -0.020 0.000 0.777 171 P CB 0.185 31.879 31.700 -0.009 0.000 0.794 172 G N 0.713 109.526 108.800 0.021 0.000 2.406 172 G HA2 0.043 4.001 3.960 -0.002 0.000 0.251 172 G HA3 0.043 4.001 3.960 -0.002 0.000 0.251 172 G C 0.749 175.672 174.900 0.038 0.000 1.271 172 G CA -0.260 44.857 45.100 0.028 0.000 0.859 172 G HN -0.059 nan 8.290 nan 0.000 0.540 173 K N 0.298 120.724 120.400 0.044 0.000 2.211 173 K HA -0.088 4.231 4.320 -0.002 0.000 0.204 173 K C 1.910 178.535 176.600 0.042 0.000 1.047 173 K CA 1.514 57.832 56.287 0.051 0.000 0.935 173 K CB 0.090 32.621 32.500 0.051 0.000 0.728 173 K HN 0.486 nan 8.250 nan 0.000 0.452 174 V N -1.941 117.993 119.914 0.033 0.000 2.988 174 V HA 0.270 4.389 4.120 -0.002 0.000 0.356 174 V C 0.250 176.360 176.094 0.026 0.000 1.380 174 V CA -1.170 61.147 62.300 0.028 0.000 1.184 174 V CB -1.301 30.535 31.823 0.022 0.000 1.204 174 V HN 0.233 nan 8.190 nan 0.000 0.530 175 C N -1.247 118.071 119.300 0.029 0.000 2.580 175 C HA 0.514 4.973 4.460 -0.002 0.000 0.371 175 C C 1.907 176.915 174.990 0.030 0.000 1.308 175 C CA -0.577 58.457 59.018 0.026 0.000 2.428 175 C CB 0.625 28.381 27.740 0.025 0.000 2.529 175 C HN 0.461 nan 8.230 nan 0.000 0.657 176 I N 1.919 122.505 120.570 0.026 0.000 2.286 176 I HA -0.134 4.034 4.170 -0.002 0.000 0.248 176 I C 2.580 178.719 176.117 0.038 0.000 1.115 176 I CA 1.860 63.178 61.300 0.028 0.000 1.392 176 I CB -1.387 36.627 38.000 0.022 0.000 1.065 176 I HN 0.890 nan 8.210 nan 0.000 0.418 177 T N 0.532 115.110 114.554 0.041 0.000 2.708 177 T HA -0.230 4.118 4.350 -0.002 0.000 0.266 177 T C 1.985 176.731 174.700 0.077 0.000 1.037 177 T CA 1.542 63.675 62.100 0.055 0.000 1.146 177 T CB -0.146 68.752 68.868 0.050 0.000 0.865 177 T HN 0.305 nan 8.240 nan 0.000 0.435 178 K N 0.692 121.134 120.400 0.071 0.000 2.032 178 K HA -0.069 4.249 4.320 -0.002 0.000 0.209 178 K C 2.261 178.899 176.600 0.063 0.000 1.048 178 K CA 1.385 57.718 56.287 0.077 0.000 0.927 178 K CB -0.301 32.240 32.500 0.069 0.000 0.712 178 K HN 0.333 nan 8.250 nan 0.000 0.441 179 I N 0.698 121.298 120.570 0.050 0.000 2.286 179 I HA -0.211 3.957 4.170 -0.002 0.000 0.245 179 I C 2.168 178.311 176.117 0.044 0.000 1.104 179 I CA 0.849 62.173 61.300 0.040 0.000 1.397 179 I CB -0.069 37.950 38.000 0.032 0.000 1.072 179 I HN 0.049 nan 8.210 nan 0.000 0.417 180 K N 0.250 120.679 120.400 0.049 0.000 2.167 180 K HA -0.020 4.299 4.320 -0.002 0.000 0.203 180 K C 2.000 178.643 176.600 0.071 0.000 1.052 180 K CA 1.718 58.035 56.287 0.051 0.000 0.956 180 K CB -0.565 31.961 32.500 0.043 0.000 0.735 180 K HN 0.435 nan 8.250 nan 0.000 0.451 181 T N -4.237 110.378 114.554 0.102 0.000 3.000 181 T HA 0.210 4.558 4.350 -0.002 0.000 0.248 181 T C 1.472 176.312 174.700 0.232 0.000 1.034 181 T CA 0.870 63.074 62.100 0.173 0.000 1.060 181 T CB 0.408 69.390 68.868 0.191 0.000 0.983 181 T HN 0.236 nan 8.240 nan 0.000 0.482 182 G N 0.974 109.851 108.800 0.128 0.000 2.184 182 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.264 182 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.264 182 G C -0.076 174.767 174.900 -0.094 0.000 0.975 182 G CA 0.264 45.370 45.100 0.009 0.000 0.642 182 G HN 0.587 nan 8.290 nan 0.000 0.536 183 F N 0.446 120.417 119.950 0.035 0.000 2.470 183 F HA 0.659 5.185 4.527 -0.002 0.000 0.329 183 F C 1.043 176.886 175.800 0.071 0.000 1.072 183 F CA 0.630 58.660 58.000 0.049 0.000 0.989 183 F CB 2.057 41.057 39.000 0.000 0.000 1.193 183 F HN 0.742 nan 8.300 nan 0.000 0.481 184 G N 0.492 109.481 108.800 0.314 0.000 2.331 184 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.479 184 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.479 184 G C 0.201 175.246 174.900 0.241 0.000 1.262 184 G CA -0.299 44.941 45.100 0.234 0.000 1.029 184 G HN 0.908 nan 8.290 nan 0.000 0.487 185 T N -1.180 113.341 114.554 -0.055 0.000 3.107 185 T HA 0.483 4.832 4.350 -0.002 0.000 0.249 185 T C 1.408 175.892 174.700 -0.360 0.000 1.096 185 T CA 1.241 62.988 62.100 -0.589 0.000 1.012 185 T CB 0.061 68.542 68.868 -0.644 0.000 0.977 185 T HN 1.960 nan 8.240 nan 0.000 0.527 186 G N 0.249 109.039 108.800 -0.015 0.000 2.272 186 G HA2 0.392 4.351 3.960 -0.002 0.000 0.247 186 G HA3 0.392 4.351 3.960 -0.002 0.000 0.247 186 G C 1.213 176.214 174.900 0.168 0.000 1.272 186 G CA -0.115 45.020 45.100 0.058 0.000 0.921 186 G HN 1.130 nan 8.290 nan 0.000 0.495 187 G N 1.747 110.624 108.800 0.129 0.000 2.184 187 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.264 187 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.264 187 G C 0.685 175.745 174.900 0.266 0.000 0.975 187 G CA 1.034 46.240 45.100 0.177 0.000 0.642 187 G HN 1.756 nan 8.290 nan 0.000 0.536 188 W N -0.403 120.860 121.300 -0.061 0.000 0.996 188 W HA 0.588 5.246 4.660 -0.002 0.000 0.266 188 W C 0.482 176.892 176.519 -0.182 0.000 0.852 188 W CA 0.000 57.255 57.345 -0.151 0.000 1.915 188 W CB -0.868 28.482 29.460 -0.184 0.000 1.130 188 W HN 0.173 nan 8.180 nan 0.000 0.457 189 Q N 1.865 121.483 119.800 -0.304 0.000 2.119 189 Q HA -0.165 4.173 4.340 -0.002 0.000 0.201 189 Q C 1.918 177.678 176.000 -0.400 0.000 0.972 189 Q CA 2.220 57.804 55.803 -0.366 0.000 0.847 189 Q CB -0.363 28.320 28.738 -0.091 0.000 0.903 189 Q HN 0.328 nan 8.270 nan 0.000 0.433 190 L N 0.122 121.009 121.223 -0.560 0.000 2.046 190 L HA 0.020 4.358 4.340 -0.002 0.000 0.208 190 L C 2.120 178.614 176.870 -0.626 0.000 1.077 190 L CA 2.180 56.582 54.840 -0.729 0.000 0.747 190 L CB -1.107 40.350 42.059 -1.003 0.000 0.896 190 L HN 0.278 nan 8.230 nan 0.000 0.432 191 A N -0.665 121.674 122.820 -0.801 0.000 1.930 191 A HA -0.073 4.246 4.320 -0.002 0.000 0.217 191 A C 2.452 179.914 177.584 -0.204 0.000 1.175 191 A CA 1.622 53.199 52.037 -0.768 0.000 0.627 191 A CB -1.085 17.391 19.000 -0.873 0.000 0.815 191 A HN 0.547 nan 8.150 nan 0.000 0.443 192 A N -0.254 122.398 122.820 -0.280 0.000 1.883 192 A HA -0.080 4.239 4.320 -0.002 0.000 0.217 192 A C 2.135 179.674 177.584 -0.075 0.000 1.186 192 A CA 1.823 53.692 52.037 -0.279 0.000 0.624 192 A CB -0.696 17.751 19.000 -0.921 0.000 0.822 192 A HN 0.707 nan 8.150 nan 0.000 0.444 193 L N -0.154 120.981 121.223 -0.146 0.000 1.970 193 L HA -0.190 4.149 4.340 -0.002 0.000 0.212 193 L C 2.434 179.328 176.870 0.040 0.000 1.071 193 L CA 2.658 57.470 54.840 -0.047 0.000 0.751 193 L CB -0.840 41.199 42.059 -0.033 0.000 0.889 193 L HN 0.481 nan 8.230 nan 0.000 0.432 194 R N -1.539 118.991 120.500 0.051 0.000 2.159 194 R HA -0.305 4.034 4.340 -0.002 0.000 0.252 194 R C 2.224 178.651 176.300 0.212 0.000 1.144 194 R CA 2.554 58.752 56.100 0.164 0.000 0.961 194 R CB -0.890 29.474 30.300 0.107 0.000 0.877 194 R HN 0.660 nan 8.270 nan 0.000 0.444 195 W N 0.212 121.510 121.300 -0.004 0.000 2.388 195 W HA -0.147 4.511 4.660 -0.002 0.000 0.294 195 W C 1.928 178.466 176.519 0.031 0.000 1.212 195 W CA 0.638 58.004 57.345 0.035 0.000 1.271 195 W CB -0.694 28.810 29.460 0.074 0.000 1.126 195 W HN 0.170 nan 8.180 nan 0.000 0.535 196 C N 0.105 119.360 119.300 -0.076 0.000 2.475 196 C HA 0.149 4.608 4.460 -0.002 0.000 0.279 196 C C 3.022 177.947 174.990 -0.108 0.000 1.322 196 C CA 1.287 60.163 59.018 -0.237 0.000 1.734 196 C CB -1.489 26.135 27.740 -0.194 0.000 2.005 196 C HN 0.394 nan 8.230 nan 0.000 0.495 197 A N 0.626 123.439 122.820 -0.013 0.000 2.019 197 A HA -0.184 4.134 4.320 -0.002 0.000 0.219 197 A C 2.094 179.696 177.584 0.031 0.000 1.164 197 A CA 1.439 53.488 52.037 0.021 0.000 0.644 197 A CB -0.452 18.586 19.000 0.064 0.000 0.805 197 A HN 0.688 nan 8.150 nan 0.000 0.449 198 K N -0.531 119.900 120.400 0.052 0.000 2.209 198 K HA -0.024 4.294 4.320 -0.002 0.000 0.204 198 K C 1.916 178.529 176.600 0.022 0.000 1.048 198 K CA 1.014 57.340 56.287 0.065 0.000 0.940 198 K CB -0.168 32.406 32.500 0.123 0.000 0.729 198 K HN 0.468 nan 8.250 nan 0.000 0.451 199 A N 0.758 123.559 122.820 -0.030 0.000 2.147 199 A HA 0.273 4.592 4.320 -0.002 0.000 0.211 199 A C 0.853 178.410 177.584 -0.046 0.000 1.160 199 A CA 0.129 52.133 52.037 -0.054 0.000 0.781 199 A CB 0.146 19.070 19.000 -0.128 0.000 0.842 199 A HN 0.222 nan 8.150 nan 0.000 0.475 200 A N 0.731 123.529 122.820 -0.037 0.000 2.409 200 A HA 0.456 4.775 4.320 -0.002 0.000 0.262 200 A C 1.351 178.929 177.584 -0.009 0.000 1.113 200 A CA 0.358 52.378 52.037 -0.028 0.000 0.790 200 A CB 0.176 19.166 19.000 -0.017 0.000 1.046 200 A HN 0.842 nan 8.150 nan 0.000 0.496 201 S N 1.955 117.647 115.700 -0.012 0.000 2.503 201 S HA 0.130 4.599 4.470 -0.002 0.000 0.217 201 S C 0.627 175.231 174.600 0.005 0.000 0.999 201 S CA 0.344 58.542 58.200 -0.003 0.000 0.914 201 S CB -0.055 63.140 63.200 -0.009 0.000 0.782 201 S HN 0.681 nan 8.310 nan 0.000 0.520 202 K N 1.274 121.677 120.400 0.005 0.000 2.295 202 K HA 0.582 4.901 4.320 -0.002 0.000 0.239 202 K C -3.119 173.510 176.600 0.048 0.000 0.991 202 K CA -2.636 53.665 56.287 0.023 0.000 0.845 202 K CB 0.735 33.234 32.500 -0.002 0.000 1.197 202 K HN -0.048 nan 8.250 nan 0.000 0.441 203 P HA 0.058 nan 4.420 nan 0.000 0.267 203 P C -0.801 176.553 177.300 0.089 0.000 1.200 203 P CA 0.241 63.401 63.100 0.101 0.000 0.772 203 P CB 0.410 32.202 31.700 0.154 0.000 0.855 204 I N 3.205 123.816 120.570 0.069 0.000 2.378 204 I HA 0.318 4.487 4.170 -0.002 0.000 0.291 204 I C 0.208 176.367 176.117 0.071 0.000 0.992 204 I CA -0.708 60.628 61.300 0.060 0.000 1.154 204 I CB 1.115 39.139 38.000 0.040 0.000 1.315 204 I HN 0.111 nan 8.210 nan 0.000 0.448 205 I N 5.953 126.570 120.570 0.078 0.000 2.312 205 I HA 0.322 4.491 4.170 -0.002 0.000 0.291 205 I C 0.562 176.720 176.117 0.069 0.000 1.031 205 I CA -0.376 60.973 61.300 0.082 0.000 1.293 205 I CB 1.210 39.271 38.000 0.103 0.000 1.403 205 I HN 0.574 nan 8.210 nan 0.000 0.484 206 A N 5.122 127.988 122.820 0.077 0.000 2.354 206 A HA 0.247 4.566 4.320 -0.002 0.000 0.281 206 A C -0.328 177.301 177.584 0.075 0.000 1.174 206 A CA -0.277 51.807 52.037 0.079 0.000 0.828 206 A CB 0.164 19.235 19.000 0.118 0.000 1.099 206 A HN 0.678 nan 8.150 nan 0.000 0.516 207 D N 2.268 122.700 120.400 0.054 0.000 2.472 207 D HA 0.513 5.151 4.640 -0.002 0.000 0.234 207 D C 0.549 176.871 176.300 0.036 0.000 1.088 207 D CA 1.241 55.267 54.000 0.044 0.000 0.882 207 D CB 0.427 41.248 40.800 0.035 0.000 1.037 207 D HN 1.244 nan 8.370 nan 0.000 0.520 208 G N 1.851 110.671 108.800 0.035 0.000 2.631 208 G HA2 0.351 4.310 3.960 -0.002 0.000 0.504 208 G HA3 0.351 4.310 3.960 -0.002 0.000 0.504 208 G C 0.735 175.650 174.900 0.024 0.000 1.306 208 G CA 0.079 45.189 45.100 0.017 0.000 0.897 208 G HN 1.361 nan 8.290 nan 0.000 0.520 209 G N -1.687 107.115 108.800 0.004 0.000 2.162 209 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.260 209 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.260 209 G C 0.488 175.294 174.900 -0.157 0.000 0.976 209 G CA 0.816 45.926 45.100 0.017 0.000 0.655 209 G HN 1.650 nan 8.290 nan 0.000 0.533 210 I N 1.036 121.469 120.570 -0.228 0.000 2.379 210 I HA 0.304 4.472 4.170 -0.002 0.000 0.290 210 I C 1.414 177.395 176.117 -0.227 0.000 1.063 210 I CA -0.052 61.028 61.300 -0.366 0.000 1.351 210 I CB 0.923 38.761 38.000 -0.270 0.000 1.410 210 I HN 0.126 nan 8.210 nan 0.000 0.505 211 R N 3.182 123.547 120.500 -0.224 0.000 2.279 211 R HA 0.135 4.474 4.340 -0.002 0.000 0.195 211 R C 0.491 176.724 176.300 -0.112 0.000 0.905 211 R CA 0.399 56.424 56.100 -0.126 0.000 1.044 211 R CB 0.567 30.824 30.300 -0.072 0.000 1.056 211 R HN 0.749 nan 8.270 nan 0.000 0.535 212 T N -2.469 112.008 114.554 -0.129 0.000 2.883 212 T HA 0.292 4.641 4.350 -0.002 0.000 0.296 212 T C 0.444 175.084 174.700 -0.099 0.000 1.117 212 T CA -0.848 61.197 62.100 -0.091 0.000 1.006 212 T CB 1.834 70.672 68.868 -0.049 0.000 1.191 212 T HN -0.270 nan 8.240 nan 0.000 0.508 213 N N 0.808 119.465 118.700 -0.071 0.000 2.149 213 N HA -0.010 4.729 4.740 -0.002 0.000 0.188 213 N C 2.152 177.651 175.510 -0.019 0.000 1.019 213 N CA 1.765 54.783 53.050 -0.053 0.000 0.857 213 N CB -0.899 37.570 38.487 -0.030 0.000 0.997 213 N HN 0.898 nan 8.380 nan 0.000 0.426 214 G N 0.740 109.539 108.800 -0.002 0.000 2.479 214 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.220 214 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.220 214 G C 1.062 175.991 174.900 0.049 0.000 1.115 214 G CA 0.648 45.767 45.100 0.031 0.000 0.757 214 G HN 0.240 nan 8.290 nan 0.000 0.560 215 D N 0.196 120.590 120.400 -0.011 0.000 2.264 215 D HA -0.061 4.578 4.640 -0.002 0.000 0.208 215 D C 2.653 178.959 176.300 0.009 0.000 0.966 215 D CA 0.351 54.319 54.000 -0.055 0.000 0.864 215 D CB 0.012 40.543 40.800 -0.449 0.000 0.933 215 D HN 0.254 nan 8.370 nan 0.000 0.499 216 V N 1.438 121.353 119.914 0.002 0.000 2.307 216 V HA -0.218 3.901 4.120 -0.002 0.000 0.245 216 V C 2.607 178.762 176.094 0.102 0.000 1.045 216 V CA 1.763 64.092 62.300 0.048 0.000 1.024 216 V CB -0.838 31.005 31.823 0.032 0.000 0.651 216 V HN 0.178 nan 8.190 nan 0.000 0.449 217 A N -0.088 122.789 122.820 0.096 0.000 1.908 217 A HA -0.249 4.069 4.320 -0.002 0.000 0.218 217 A C 2.289 179.954 177.584 0.134 0.000 1.181 217 A CA 2.043 54.141 52.037 0.101 0.000 0.627 217 A CB -0.464 18.590 19.000 0.090 0.000 0.818 217 A HN 0.563 nan 8.150 nan 0.000 0.445 218 K N -0.079 120.443 120.400 0.205 0.000 2.057 218 K HA -0.096 4.222 4.320 -0.002 0.000 0.207 218 K C 2.352 179.172 176.600 0.367 0.000 1.049 218 K CA 1.533 58.005 56.287 0.307 0.000 0.931 218 K CB -0.248 32.508 32.500 0.427 0.000 0.714 218 K HN 0.431 nan 8.250 nan 0.000 0.440 219 S N 1.169 117.099 115.700 0.382 0.000 2.368 219 S HA -0.107 4.361 4.470 -0.002 0.000 0.225 219 S C 1.941 176.661 174.600 0.201 0.000 1.030 219 S CA 0.958 59.357 58.200 0.331 0.000 0.999 219 S CB -0.165 63.209 63.200 0.291 0.000 0.844 219 S HN 0.160 nan 8.310 nan 0.000 0.459 220 I N 1.755 122.408 120.570 0.138 0.000 2.179 220 I HA -0.127 4.042 4.170 -0.002 0.000 0.242 220 I C 2.561 178.685 176.117 0.012 0.000 1.088 220 I CA 1.280 62.625 61.300 0.074 0.000 1.357 220 I CB -1.205 36.831 38.000 0.061 0.000 1.051 220 I HN 0.208 nan 8.210 nan 0.000 0.409 221 R N 1.465 121.936 120.500 -0.047 0.000 2.103 221 R HA -0.173 4.166 4.340 -0.002 0.000 0.242 221 R C 1.619 177.651 176.300 -0.448 0.000 1.142 221 R CA 1.781 57.709 56.100 -0.287 0.000 0.960 221 R CB -0.851 29.181 30.300 -0.446 0.000 0.858 221 R HN 0.256 nan 8.270 nan 0.000 0.439 222 F N -0.919 119.036 119.950 0.008 0.000 2.645 222 F HA 0.356 4.881 4.527 -0.002 0.000 0.300 222 F C 1.318 177.132 175.800 0.023 0.000 1.115 222 F CA 0.497 58.499 58.000 0.003 0.000 1.355 222 F CB 0.803 39.790 39.000 -0.021 0.000 1.026 222 F HN 0.328 nan 8.300 nan 0.000 0.536 223 G N -0.261 108.602 108.800 0.105 0.000 2.175 223 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.182 223 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.182 223 G C 0.326 175.272 174.900 0.076 0.000 1.003 223 G CA -0.383 44.764 45.100 0.079 0.000 0.666 223 G HN 0.562 nan 8.290 nan 0.000 0.506 224 A N -0.067 122.808 122.820 0.092 0.000 2.407 224 A HA 0.708 5.027 4.320 -0.002 0.000 0.248 224 A C 1.384 179.009 177.584 0.068 0.000 1.082 224 A CA 1.492 53.580 52.037 0.085 0.000 0.785 224 A CB 0.513 19.577 19.000 0.107 0.000 1.020 224 A HN 0.554 nan 8.150 nan 0.000 0.489 225 T N 1.395 115.985 114.554 0.060 0.000 3.004 225 T HA 0.200 4.549 4.350 -0.002 0.000 0.243 225 T C 0.646 175.370 174.700 0.040 0.000 1.020 225 T CA 0.681 62.808 62.100 0.045 0.000 1.145 225 T CB -0.067 68.824 68.868 0.038 0.000 0.876 225 T HN 0.555 nan 8.240 nan 0.000 0.449 226 M N 1.472 121.099 119.600 0.045 0.000 2.535 226 M HA 0.512 4.990 4.480 -0.002 0.000 0.314 226 M C -1.415 174.937 176.300 0.086 0.000 1.153 226 M CA -0.791 54.543 55.300 0.057 0.000 0.924 226 M CB 2.421 35.044 32.600 0.040 0.000 1.710 226 M HN -0.185 nan 8.290 nan 0.000 0.451 227 V N 3.219 123.193 119.914 0.099 0.000 2.378 227 V HA 0.455 4.574 4.120 -0.002 0.000 0.288 227 V C -0.211 175.945 176.094 0.104 0.000 1.016 227 V CA -0.622 61.736 62.300 0.098 0.000 0.840 227 V CB 1.681 33.556 31.823 0.087 0.000 0.994 227 V HN 0.929 nan 8.190 nan 0.000 0.431 228 M N 6.541 126.195 119.600 0.089 0.000 2.144 228 M HA 0.585 5.064 4.480 -0.002 0.000 0.356 228 M C -1.266 175.085 176.300 0.086 0.000 1.217 228 M CA 0.029 55.381 55.300 0.087 0.000 1.087 228 M CB 0.528 33.164 32.600 0.060 0.000 1.609 228 M HN 0.556 nan 8.290 nan 0.000 0.467 229 I N 4.768 125.426 120.570 0.148 0.000 2.436 229 I HA 0.380 4.548 4.170 -0.002 0.000 0.289 229 I C 0.635 176.864 176.117 0.188 0.000 1.010 229 I CA -0.493 60.889 61.300 0.136 0.000 1.098 229 I CB 1.959 40.017 38.000 0.097 0.000 1.266 229 I HN 0.943 nan 8.210 nan 0.000 0.434 230 G N 2.695 111.545 108.800 0.083 0.000 2.682 230 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.221 230 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.221 230 G C 1.501 176.439 174.900 0.063 0.000 1.386 230 G CA 0.835 45.980 45.100 0.074 0.000 0.909 230 G HN 0.596 nan 8.290 nan 0.000 0.558 231 S N 0.821 116.523 115.700 0.005 0.000 2.374 231 S HA -0.080 4.389 4.470 -0.002 0.000 0.227 231 S C 2.425 177.004 174.600 -0.035 0.000 1.037 231 S CA 1.451 59.642 58.200 -0.015 0.000 1.024 231 S CB -0.597 62.584 63.200 -0.032 0.000 0.861 231 S HN 0.211 nan 8.310 nan 0.000 0.456 232 L N -0.913 120.249 121.223 -0.101 0.000 2.265 232 L HA 0.030 4.368 4.340 -0.002 0.000 0.215 232 L C 1.923 178.704 176.870 -0.147 0.000 1.117 232 L CA 1.074 55.802 54.840 -0.188 0.000 0.782 232 L CB -0.472 41.389 42.059 -0.329 0.000 0.914 232 L HN 0.279 nan 8.230 nan 0.000 0.441 233 F N -0.152 119.834 119.950 0.061 0.000 2.776 233 F HA 0.258 4.784 4.527 -0.003 0.000 0.300 233 F C 1.535 177.428 175.800 0.156 0.000 1.116 233 F CA -0.591 57.468 58.000 0.098 0.000 1.375 233 F CB -0.373 38.608 39.000 -0.032 0.000 1.109 233 F HN -0.129 nan 8.300 nan 0.000 0.585 234 A N -0.422 122.521 122.820 0.204 0.000 2.351 234 A HA 0.499 4.818 4.320 -0.002 0.000 0.257 234 A C 1.442 179.018 177.584 -0.012 0.000 1.087 234 A CA 0.354 52.442 52.037 0.084 0.000 0.798 234 A CB -0.416 18.590 19.000 0.010 0.000 1.033 234 A HN 0.825 nan 8.150 nan 0.000 0.488 235 G N 0.673 109.439 108.800 -0.057 0.000 2.147 235 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.244 235 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.244 235 G C 0.001 174.646 174.900 -0.425 0.000 1.005 235 G CA 0.713 45.708 45.100 -0.175 0.000 0.713 235 G HN 1.153 nan 8.290 nan 0.000 0.515 236 H N -0.969 117.955 119.070 -0.243 0.000 2.546 236 H HA 0.478 5.033 4.556 -0.002 0.000 0.365 236 H C 1.308 176.453 175.328 -0.304 0.000 1.220 236 H CA 0.180 56.036 56.048 -0.320 0.000 1.386 236 H CB 0.875 30.546 29.762 -0.152 0.000 1.510 236 H HN 0.148 nan 8.280 nan 0.000 0.591 237 E N 1.248 121.399 120.200 -0.081 0.000 2.097 237 E HA -0.227 4.122 4.350 -0.002 0.000 0.196 237 E C 1.086 177.724 176.600 0.062 0.000 1.000 237 E CA 1.754 58.246 56.400 0.155 0.000 0.804 237 E CB 0.019 29.850 29.700 0.218 0.000 0.740 237 E HN 0.681 nan 8.360 nan 0.000 0.454 238 E N -0.041 120.165 120.200 0.009 0.000 2.418 238 E HA 0.068 4.416 4.350 -0.002 0.000 0.197 238 E C 0.264 176.836 176.600 -0.046 0.000 1.026 238 E CA 0.351 56.723 56.400 -0.047 0.000 0.862 238 E CB 0.106 29.726 29.700 -0.134 0.000 0.799 238 E HN 0.040 nan 8.360 nan 0.000 0.518 239 S N 1.889 117.575 115.700 -0.022 0.000 2.593 239 S HA 0.203 4.672 4.470 -0.002 0.000 0.269 239 S C -2.275 172.284 174.600 -0.068 0.000 1.334 239 S CA -1.216 56.958 58.200 -0.044 0.000 1.015 239 S CB 0.383 63.571 63.200 -0.020 0.000 0.912 239 S HN -0.054 nan 8.310 nan 0.000 0.541 240 P HA 0.161 nan 4.420 nan 0.000 0.269 240 P C 0.653 177.820 177.300 -0.221 0.000 1.209 240 P CA 0.012 63.020 63.100 -0.153 0.000 0.776 240 P CB 0.367 31.946 31.700 -0.202 0.000 0.876 241 G N 1.514 110.194 108.800 -0.199 0.000 2.692 241 G HA2 0.037 3.995 3.960 -0.002 0.000 0.209 241 G HA3 0.037 3.995 3.960 -0.002 0.000 0.209 241 G C -0.102 174.822 174.900 0.041 0.000 1.166 241 G CA 0.340 45.405 45.100 -0.057 0.000 0.844 241 G HN 0.507 nan 8.290 nan 0.000 0.596 242 E N -0.228 120.060 120.200 0.146 0.000 2.238 242 E HA 0.507 4.856 4.350 -0.002 0.000 0.267 242 E C -1.035 175.690 176.600 0.208 0.000 0.887 242 E CA -0.498 56.000 56.400 0.164 0.000 0.769 242 E CB 2.310 32.104 29.700 0.158 0.000 1.187 242 E HN 0.153 nan 8.360 nan 0.000 0.416 243 T N 2.298 116.937 114.554 0.141 0.000 2.945 243 T HA 0.622 4.970 4.350 -0.002 0.000 0.286 243 T C -0.524 174.215 174.700 0.064 0.000 1.025 243 T CA -0.595 61.591 62.100 0.144 0.000 1.039 243 T CB 0.752 69.728 68.868 0.179 0.000 1.068 243 T HN 0.420 nan 8.240 nan 0.000 0.497 244 I N 1.860 122.455 120.570 0.042 0.000 2.569 244 I HA 0.451 4.619 4.170 -0.002 0.000 0.296 244 I C 0.121 176.224 176.117 -0.024 0.000 1.028 244 I CA -0.868 60.428 61.300 -0.007 0.000 1.082 244 I CB 2.022 40.000 38.000 -0.036 0.000 1.264 244 I HN 0.777 nan 8.210 nan 0.000 0.429 245 E N 5.930 126.109 120.200 -0.034 0.000 2.280 245 E HA 0.490 4.839 4.350 -0.002 0.000 0.261 245 E C -0.644 175.936 176.600 -0.033 0.000 1.088 245 E CA -0.702 55.674 56.400 -0.040 0.000 0.915 245 E CB 1.575 31.251 29.700 -0.040 0.000 1.141 245 E HN 0.282 nan 8.360 nan 0.000 0.433 271 G N 1.250 110.033 108.800 -0.028 0.000 2.533 271 G HA2 0.620 4.579 3.960 -0.002 0.000 0.304 271 G HA3 0.620 4.579 3.960 -0.002 0.000 0.304 271 G C -1.352 173.529 174.900 -0.032 0.000 1.263 271 G CA -0.750 44.330 45.100 -0.034 0.000 0.964 271 G HN 0.101 nan 8.290 nan 0.000 0.479 272 K N 0.484 120.858 120.400 -0.044 0.000 2.090 272 K HA 0.638 4.956 4.320 -0.002 0.000 0.249 272 K C -0.673 175.952 176.600 0.042 0.000 0.995 272 K CA -0.613 55.645 56.287 -0.049 0.000 0.914 272 K CB 1.608 33.980 32.500 -0.214 0.000 1.057 272 K HN 0.321 nan 8.250 nan 0.000 0.462 273 K N 0.687 121.125 120.400 0.063 0.000 2.469 273 K HA 0.373 4.692 4.320 -0.002 0.000 0.254 273 K C -0.768 175.924 176.600 0.153 0.000 0.939 273 K CA -0.594 55.752 56.287 0.098 0.000 0.812 273 K CB 1.949 34.466 32.500 0.028 0.000 1.301 273 K HN 0.326 nan 8.250 nan 0.000 0.433 274 M N 3.788 123.486 119.600 0.164 0.000 3.003 274 M HA 0.220 4.699 4.480 -0.002 0.000 0.221 274 M C -0.903 175.619 176.300 0.370 0.000 1.126 274 M CA 0.003 55.440 55.300 0.229 0.000 0.778 274 M CB -0.426 32.239 32.600 0.109 0.000 1.380 274 M HN 0.826 nan 8.290 nan 0.000 0.508 275 F N -2.495 117.450 119.950 -0.009 0.000 2.571 275 F HA -0.354 4.172 4.527 -0.001 0.000 0.515 275 F C 0.395 176.180 175.800 -0.026 0.000 0.532 275 F CA 1.205 59.193 58.000 -0.020 0.000 1.158 275 F CB -1.266 37.716 39.000 -0.029 0.000 1.848 275 F HN 0.289 nan 8.300 nan 0.000 0.266 276 V N -2.219 117.773 119.914 0.130 0.000 4.504 276 V HA 0.400 4.519 4.120 -0.002 0.000 0.298 276 V C 0.466 176.576 176.094 0.027 0.000 1.446 276 V CA -1.060 61.269 62.300 0.047 0.000 0.890 276 V CB 0.880 32.714 31.823 0.019 0.000 1.281 276 V HN -0.029 nan 8.190 nan 0.000 0.461 277 E N 0.652 120.855 120.200 0.005 0.000 2.384 277 E HA 0.039 4.388 4.350 -0.002 0.000 0.266 277 E C -0.292 176.310 176.600 0.002 0.000 1.012 277 E CA -0.084 56.322 56.400 0.010 0.000 0.901 277 E CB 0.212 29.907 29.700 -0.009 0.000 0.967 277 E HN 0.637 nan 8.360 nan 0.000 0.435 278 H N 4.171 123.211 119.070 -0.050 0.000 2.848 278 H HA 0.037 4.592 4.556 -0.002 0.000 0.317 278 H C 0.190 175.450 175.328 -0.114 0.000 1.046 278 H CA 0.722 56.728 56.048 -0.068 0.000 1.470 278 H CB 0.818 30.557 29.762 -0.038 0.000 1.483 278 H HN 0.542 nan 8.280 nan 0.000 0.548 279 K N 3.472 123.616 120.400 -0.426 0.000 2.404 279 K HA 0.120 4.438 4.320 -0.002 0.000 0.194 279 K C 1.112 177.591 176.600 -0.202 0.000 1.023 279 K CA 0.361 56.413 56.287 -0.391 0.000 1.094 279 K CB 0.575 32.587 32.500 -0.812 0.000 0.841 279 K HN 0.992 nan 8.250 nan 0.000 0.523 280 G N 1.265 110.037 108.800 -0.047 0.000 2.498 280 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.245 280 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.245 280 G C -0.361 174.646 174.900 0.178 0.000 1.204 280 G CA -0.134 45.077 45.100 0.185 0.000 0.933 280 G HN 0.261 nan 8.290 nan 0.000 0.574 281 S N -0.116 115.687 115.700 0.171 0.000 2.523 281 S HA 0.461 4.929 4.470 -0.002 0.000 0.275 281 S C 1.528 176.189 174.600 0.102 0.000 1.281 281 S CA 0.430 58.695 58.200 0.109 0.000 1.050 281 S CB 1.309 64.536 63.200 0.045 0.000 0.937 281 S HN 1.670 nan 8.310 nan 0.000 0.492 282 L N 4.822 125.979 121.223 -0.110 0.000 2.042 282 L HA -0.027 4.312 4.340 -0.002 0.000 0.210 282 L C 2.431 179.174 176.870 -0.212 0.000 1.076 282 L CA 2.411 57.016 54.840 -0.390 0.000 0.749 282 L CB -0.888 40.881 42.059 -0.484 0.000 0.893 282 L HN 0.992 nan 8.230 nan 0.000 0.432 283 E N -0.909 119.187 120.200 -0.174 0.000 2.085 283 E HA -0.258 4.091 4.350 -0.002 0.000 0.194 283 E C 1.672 178.299 176.600 0.045 0.000 0.994 283 E CA 1.555 57.947 56.400 -0.013 0.000 0.801 283 E CB -0.027 29.699 29.700 0.044 0.000 0.743 283 E HN 0.539 nan 8.360 nan 0.000 0.453 284 D N -0.415 120.009 120.400 0.041 0.000 2.144 284 D HA -0.115 4.524 4.640 -0.002 0.000 0.200 284 D C 1.902 178.244 176.300 0.069 0.000 0.978 284 D CA 1.430 55.469 54.000 0.065 0.000 0.833 284 D CB -0.475 40.366 40.800 0.069 0.000 0.961 284 D HN 0.175 nan 8.370 nan 0.000 0.470 285 T N 1.050 115.647 114.554 0.073 0.000 2.708 285 T HA -0.081 4.267 4.350 -0.002 0.000 0.266 285 T C 2.220 176.950 174.700 0.049 0.000 1.037 285 T CA 0.659 62.804 62.100 0.076 0.000 1.146 285 T CB -0.263 68.697 68.868 0.154 0.000 0.865 285 T HN 0.101 nan 8.240 nan 0.000 0.435 286 L N 0.186 121.438 121.223 0.048 0.000 2.056 286 L HA -0.010 4.328 4.340 -0.002 0.000 0.207 286 L C 2.421 179.371 176.870 0.134 0.000 1.078 286 L CA 1.080 55.961 54.840 0.069 0.000 0.749 286 L CB -0.571 41.423 42.059 -0.108 0.000 0.901 286 L HN 0.255 nan 8.230 nan 0.000 0.433 287 I N -0.203 120.445 120.570 0.131 0.000 2.163 287 I HA -0.323 3.846 4.170 -0.002 0.000 0.243 287 I C 2.679 178.856 176.117 0.099 0.000 1.085 287 I CA 1.590 62.969 61.300 0.133 0.000 1.347 287 I CB -0.306 37.763 38.000 0.115 0.000 1.044 287 I HN 0.356 nan 8.210 nan 0.000 0.408 288 E N 1.051 121.297 120.200 0.075 0.000 2.085 288 E HA -0.263 4.086 4.350 -0.002 0.000 0.194 288 E C 2.371 179.003 176.600 0.052 0.000 0.994 288 E CA 1.400 57.834 56.400 0.056 0.000 0.801 288 E CB -0.056 29.669 29.700 0.042 0.000 0.743 288 E HN 0.391 nan 8.360 nan 0.000 0.453 289 M N 0.385 120.016 119.600 0.051 0.000 2.108 289 M HA -0.199 4.279 4.480 -0.002 0.000 0.261 289 M C 2.395 178.743 176.300 0.079 0.000 1.066 289 M CA 1.781 57.110 55.300 0.048 0.000 1.107 289 M CB -0.221 32.406 32.600 0.044 0.000 1.356 289 M HN 0.175 nan 8.290 nan 0.000 0.406 290 E N 0.203 120.469 120.200 0.109 0.000 2.072 290 E HA -0.234 4.115 4.350 -0.002 0.000 0.191 290 E C 1.947 178.596 176.600 0.080 0.000 0.985 290 E CA 1.316 57.782 56.400 0.111 0.000 0.801 290 E CB 0.056 29.838 29.700 0.137 0.000 0.750 290 E HN 0.547 nan 8.360 nan 0.000 0.452 291 Q N 0.177 120.021 119.800 0.072 0.000 2.084 291 Q HA -0.178 4.160 4.340 -0.002 0.000 0.202 291 Q C 1.825 177.858 176.000 0.055 0.000 0.978 291 Q CA 1.558 57.395 55.803 0.056 0.000 0.844 291 Q CB 0.021 28.790 28.738 0.052 0.000 0.898 291 Q HN 0.325 nan 8.270 nan 0.000 0.426 292 D N 0.495 120.929 120.400 0.058 0.000 2.117 292 D HA -0.141 4.497 4.640 -0.002 0.000 0.197 292 D C 1.748 178.091 176.300 0.072 0.000 0.987 292 D CA 0.770 54.807 54.000 0.062 0.000 0.829 292 D CB -0.114 40.715 40.800 0.049 0.000 0.961 292 D HN 0.098 nan 8.370 nan 0.000 0.460 293 L N 0.885 122.149 121.223 0.068 0.000 2.156 293 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 293 L C 2.154 179.063 176.870 0.066 0.000 1.095 293 L CA 1.457 56.340 54.840 0.071 0.000 0.770 293 L CB -0.461 41.642 42.059 0.073 0.000 0.914 293 L HN -0.028 nan 8.230 nan 0.000 0.439 294 Q N -1.324 118.509 119.800 0.055 0.000 2.096 294 Q HA -0.194 4.144 4.340 -0.002 0.000 0.204 294 Q C 2.213 178.229 176.000 0.028 0.000 0.982 294 Q CA 1.983 57.808 55.803 0.037 0.000 0.850 294 Q CB -0.162 28.593 28.738 0.030 0.000 0.901 294 Q HN 0.499 nan 8.270 nan 0.000 0.422 295 S N 0.392 116.116 115.700 0.041 0.000 2.368 295 S HA -0.134 4.334 4.470 -0.002 0.000 0.225 295 S C 2.119 176.792 174.600 0.122 0.000 1.030 295 S CA 1.154 59.377 58.200 0.038 0.000 0.999 295 S CB -0.183 63.073 63.200 0.094 0.000 0.844 295 S HN 0.268 nan 8.310 nan 0.000 0.459 296 S N 1.659 117.451 115.700 0.152 0.000 2.359 296 S HA -0.046 4.423 4.470 -0.002 0.000 0.224 296 S C 1.804 176.485 174.600 0.136 0.000 1.035 296 S CA 1.185 59.491 58.200 0.177 0.000 1.018 296 S CB -0.448 62.824 63.200 0.120 0.000 0.876 296 S HN 0.422 nan 8.310 nan 0.000 0.448 297 I N 0.929 121.547 120.570 0.079 0.000 2.226 297 I HA -0.188 3.980 4.170 -0.002 0.000 0.245 297 I C 2.682 178.818 176.117 0.031 0.000 1.100 297 I CA 1.138 62.469 61.300 0.052 0.000 1.374 297 I CB -0.472 37.548 38.000 0.034 0.000 1.057 297 I HN 0.296 nan 8.210 nan 0.000 0.413 298 S N 0.308 116.003 115.700 -0.009 0.000 2.359 298 S HA -0.259 4.210 4.470 -0.002 0.000 0.223 298 S C 2.161 176.718 174.600 -0.072 0.000 1.039 298 S CA 1.625 59.778 58.200 -0.080 0.000 1.042 298 S CB -0.537 62.557 63.200 -0.177 0.000 0.915 298 S HN 0.433 nan 8.310 nan 0.000 0.439 299 Y N 1.238 121.549 120.300 0.019 0.000 2.315 299 Y HA -0.059 4.490 4.550 -0.002 0.000 0.288 299 Y C 2.606 178.517 175.900 0.019 0.000 1.154 299 Y CA 0.733 58.846 58.100 0.020 0.000 1.229 299 Y CB -0.320 38.154 38.460 0.024 0.000 0.980 299 Y HN 0.419 nan 8.280 nan 0.000 0.540 300 A N -0.319 122.594 122.820 0.154 0.000 2.206 300 A HA 0.241 4.560 4.320 -0.002 0.000 0.211 300 A C 1.985 179.606 177.584 0.061 0.000 1.158 300 A CA 0.980 53.074 52.037 0.094 0.000 0.761 300 A CB -1.021 18.020 19.000 0.069 0.000 0.801 300 A HN 0.605 nan 8.150 nan 0.000 0.473 301 G N -2.386 106.444 108.800 0.050 0.000 2.137 301 G HA2 0.067 4.025 3.960 -0.002 0.000 0.237 301 G HA3 0.067 4.025 3.960 -0.002 0.000 0.237 301 G C 0.582 175.493 174.900 0.018 0.000 1.002 301 G CA 0.470 45.587 45.100 0.029 0.000 0.702 301 G HN 1.462 nan 8.290 nan 0.000 0.515 302 G N -2.007 106.803 108.800 0.017 0.000 3.211 302 G HA2 0.819 4.777 3.960 -0.002 0.000 0.262 302 G HA3 0.819 4.777 3.960 -0.002 0.000 0.262 302 G C 0.714 175.618 174.900 0.006 0.000 1.352 302 G CA 0.813 45.919 45.100 0.011 0.000 1.004 302 G HN 1.200 nan 8.290 nan 0.000 0.559 303 T N -2.972 111.585 114.554 0.006 0.000 3.058 303 T HA 0.387 4.735 4.350 -0.002 0.000 0.278 303 T C 0.310 175.014 174.700 0.007 0.000 0.974 303 T CA -0.020 62.082 62.100 0.003 0.000 0.893 303 T CB 0.392 69.260 68.868 -0.000 0.000 1.138 303 T HN 0.237 nan 8.240 nan 0.000 0.529 304 K N 0.527 120.934 120.400 0.011 0.000 2.400 304 K HA 0.536 4.855 4.320 -0.002 0.000 0.246 304 K C 0.495 177.106 176.600 0.020 0.000 0.995 304 K CA -1.024 55.271 56.287 0.013 0.000 0.840 304 K CB 2.059 34.564 32.500 0.009 0.000 1.293 304 K HN -0.042 nan 8.250 nan 0.000 0.445 305 L N 1.596 122.833 121.223 0.024 0.000 2.043 305 L HA -0.207 4.131 4.340 -0.002 0.000 0.212 305 L C 1.173 178.058 176.870 0.025 0.000 1.075 305 L CA 2.074 56.932 54.840 0.030 0.000 0.752 305 L CB -0.263 41.818 42.059 0.036 0.000 0.891 305 L HN 0.576 nan 8.230 nan 0.000 0.432 306 D N -1.228 119.183 120.400 0.019 0.000 2.263 306 D HA -0.120 4.519 4.640 -0.002 0.000 0.208 306 D C 2.282 178.588 176.300 0.011 0.000 0.971 306 D CA 1.056 55.065 54.000 0.014 0.000 0.867 306 D CB 0.009 40.816 40.800 0.011 0.000 0.929 306 D HN 0.330 nan 8.370 nan 0.000 0.492 307 S N 0.568 116.277 115.700 0.015 0.000 2.374 307 S HA -0.171 4.298 4.470 -0.002 0.000 0.227 307 S C 2.109 176.718 174.600 0.016 0.000 1.037 307 S CA 0.637 58.847 58.200 0.016 0.000 1.024 307 S CB -0.211 63.002 63.200 0.021 0.000 0.861 307 S HN 0.352 nan 8.310 nan 0.000 0.456 308 I N 1.292 121.873 120.570 0.018 0.000 2.335 308 I HA -0.219 3.950 4.170 -0.002 0.000 0.251 308 I C 2.404 178.507 176.117 -0.022 0.000 1.129 308 I CA 1.167 62.474 61.300 0.012 0.000 1.402 308 I CB -0.357 37.657 38.000 0.024 0.000 1.069 308 I HN 0.201 nan 8.210 nan 0.000 0.424 309 R N 0.221 120.707 120.500 -0.024 0.000 2.241 309 R HA -0.102 4.236 4.340 -0.002 0.000 0.224 309 R C 1.666 177.934 176.300 -0.054 0.000 1.101 309 R CA 1.697 57.767 56.100 -0.051 0.000 0.995 309 R CB -0.471 29.814 30.300 -0.025 0.000 0.870 309 R HN 0.514 nan 8.270 nan 0.000 0.463 310 T N -2.801 111.738 114.554 -0.025 0.000 3.084 310 T HA 0.188 4.536 4.350 -0.002 0.000 0.270 310 T C 0.725 175.427 174.700 0.003 0.000 1.008 310 T CA -0.418 61.676 62.100 -0.009 0.000 0.900 310 T CB -0.042 68.828 68.868 0.004 0.000 1.084 310 T HN 0.007 nan 8.240 nan 0.000 0.538 311 V N -0.564 119.350 119.914 0.001 0.000 3.003 311 V HA 0.518 4.637 4.120 -0.002 0.000 0.305 311 V C 0.199 176.327 176.094 0.057 0.000 1.078 311 V CA -1.003 61.314 62.300 0.027 0.000 1.083 311 V CB 0.762 32.607 31.823 0.036 0.000 1.039 311 V HN 0.154 nan 8.190 nan 0.000 0.481 312 D N 1.088 121.522 120.400 0.056 0.000 2.383 312 D HA 0.474 5.112 4.640 -0.002 0.000 0.248 312 D C -0.600 175.781 176.300 0.135 0.000 1.170 312 D CA 0.230 54.264 54.000 0.056 0.000 0.977 312 D CB 1.053 41.836 40.800 -0.028 0.000 1.120 312 D HN 0.836 nan 8.370 nan 0.000 0.481 313 Y N -1.406 118.893 120.300 -0.002 0.000 2.655 313 Y HA 0.575 5.124 4.550 -0.002 0.000 0.336 313 Y C -1.239 174.656 175.900 -0.008 0.000 1.154 313 Y CA -1.267 56.838 58.100 0.010 0.000 1.055 313 Y CB 0.722 39.222 38.460 0.068 0.000 1.295 313 Y HN 0.191 nan 8.280 nan 0.000 0.465 314 V N -0.731 119.217 119.914 0.056 0.000 3.001 314 V HA 0.873 4.991 4.120 -0.002 0.000 0.314 314 V C -1.300 174.828 176.094 0.056 0.000 1.099 314 V CA -1.224 61.053 62.300 -0.038 0.000 0.989 314 V CB 1.548 33.348 31.823 -0.040 0.000 1.040 314 V HN 0.793 nan 8.190 nan 0.000 0.434 315 V N 3.810 123.710 119.914 -0.023 0.000 2.328 315 V HA 0.452 4.571 4.120 -0.002 0.000 0.278 315 V C 0.452 176.530 176.094 -0.028 0.000 1.021 315 V CA -0.192 62.073 62.300 -0.057 0.000 0.838 315 V CB 1.127 32.887 31.823 -0.104 0.000 0.999 315 V HN 1.051 nan 8.190 nan 0.000 0.447 316 V N 2.955 122.862 119.914 -0.012 0.000 3.051 316 V HA 0.354 4.472 4.120 -0.002 0.000 0.306 316 V C 1.233 177.329 176.094 0.003 0.000 1.083 316 V CA -0.044 62.255 62.300 -0.002 0.000 1.104 316 V CB 0.891 32.718 31.823 0.008 0.000 1.027 316 V HN 0.811 nan 8.190 nan 0.000 0.483 317 K N 2.208 122.609 120.400 0.003 0.000 1.995 317 K HA 0.069 4.388 4.320 -0.002 0.000 0.207 317 K C 0.739 177.346 176.600 0.011 0.000 1.041 317 K CA 1.083 57.373 56.287 0.005 0.000 0.942 317 K CB -0.075 32.426 32.500 0.001 0.000 0.731 317 K HN 0.896 nan 8.250 nan 0.000 0.439 318 N N 1.058 119.765 118.700 0.011 0.000 2.414 318 N HA 0.107 4.845 4.740 -0.002 0.000 0.256 318 N C -1.295 174.227 175.510 0.019 0.000 1.029 318 N CA -0.644 52.414 53.050 0.014 0.000 0.948 318 N CB 1.763 40.256 38.487 0.010 0.000 1.102 318 N HN 0.119 nan 8.380 nan 0.000 0.496 319 S N 0.000 115.716 115.700 0.027 0.000 2.498 319 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 319 S CA 0.000 58.221 58.200 0.035 0.000 1.107 319 S CB 0.000 63.230 63.200 0.050 0.000 0.593 319 S HN 0.000 nan 8.310 nan 0.000 0.517