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 1e7r_1_A DATA FIRST_RESID 3 DATA SEQUENCE KQRVFIAGHR GMVGSAIRRQ LEQRGDVELV LRTRDELNLL DSRAVHDFFA DATA SEQUENCE SERIDQVYLA AAKVGGIVAN NTYPADFIYQ NMMIESNIIH AAHQNDVNKL DATA SEQUENCE LFLGSSCIYP KLAKQPMAES ELLQGTLEPT NEPEAIAKIA GIKLCESYNR DATA SEQUENCE QYGRDYRSVM PTNLYGPHDN FHPSNSHVIP ALLRRFHEAT AQSAPDVVVW DATA SEQUENCE GSGTPMREFL HVDDMAAASI HVMELAHEVW LENTQPMLSH INVGTGVDCT DATA SEQUENCE IRELAQTIAK VVGYKGRVVF DASKPDGTPR KLLDVTRLHQ LGWYHEISLE DATA SEQUENCE AGLASTYQWF LENQ 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.607 176.600 0.011 0.000 0.988 3 K CA 0.000 56.293 56.287 0.010 0.000 0.838 3 K CB 0.000 32.506 32.500 0.009 0.000 1.064 4 Q N 2.210 122.022 119.800 0.019 0.000 2.286 4 Q HA 0.238 4.578 4.340 -0.000 0.000 0.257 4 Q C -0.531 175.488 176.000 0.032 0.000 0.941 4 Q CA -0.072 55.745 55.803 0.024 0.000 0.912 4 Q CB 1.177 29.935 28.738 0.034 0.000 1.192 4 Q HN 0.320 nan 8.270 nan 0.000 0.410 5 R N 1.311 121.827 120.500 0.026 0.000 2.216 5 R HA 0.370 4.710 4.340 -0.000 0.000 0.332 5 R C -0.655 175.688 176.300 0.072 0.000 1.056 5 R CA -0.286 55.831 56.100 0.030 0.000 0.901 5 R CB 0.746 31.042 30.300 -0.005 0.000 1.039 5 R HN 0.239 nan 8.270 nan 0.000 0.456 6 V N 5.267 125.243 119.914 0.104 0.000 2.407 6 V HA 0.243 4.362 4.120 -0.000 0.000 0.291 6 V C -0.774 175.456 176.094 0.227 0.000 1.018 6 V CA -0.807 61.597 62.300 0.173 0.000 0.842 6 V CB 1.311 33.246 31.823 0.187 0.000 0.996 6 V HN 0.520 nan 8.190 nan 0.000 0.426 7 F N 6.927 126.939 119.950 0.104 0.000 2.391 7 F HA 0.618 5.145 4.527 -0.000 0.000 0.359 7 F C -0.155 175.723 175.800 0.129 0.000 1.122 7 F CA -1.376 56.681 58.000 0.095 0.000 1.120 7 F CB 0.746 39.817 39.000 0.118 0.000 1.142 7 F HN 0.376 nan 8.300 nan 0.000 0.483 8 I N 7.222 127.655 120.570 -0.230 0.000 2.307 8 I HA 0.345 4.515 4.170 -0.000 0.000 0.287 8 I C 0.355 176.085 176.117 -0.644 0.000 1.054 8 I CA -0.662 60.440 61.300 -0.330 0.000 1.218 8 I CB 0.632 38.535 38.000 -0.161 0.000 1.398 8 I HN 0.774 nan 8.210 nan 0.000 0.475 9 A N 4.593 126.822 122.820 -0.985 0.000 2.477 9 A HA 0.487 4.807 4.320 -0.000 0.000 0.246 9 A C 1.255 178.682 177.584 -0.262 0.000 1.078 9 A CA 0.514 52.101 52.037 -0.750 0.000 0.770 9 A CB -0.034 18.660 19.000 -0.509 0.000 1.011 9 A HN 1.167 nan 8.150 nan 0.000 0.494 10 G N 1.954 110.682 108.800 -0.119 0.000 2.225 10 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.264 10 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.264 10 G C 0.613 175.441 174.900 -0.120 0.000 1.060 10 G CA 0.808 45.846 45.100 -0.104 0.000 0.833 10 G HN 1.791 nan 8.290 nan 0.000 0.498 11 H N -0.410 118.569 119.070 -0.152 0.000 2.521 11 H HA 0.056 4.612 4.556 -0.000 0.000 0.286 11 H C 2.062 177.306 175.328 -0.141 0.000 1.034 11 H CA 1.205 57.165 56.048 -0.147 0.000 1.278 11 H CB 0.031 29.720 29.762 -0.121 0.000 1.386 11 H HN 0.554 nan 8.280 nan 0.000 0.567 12 R N 0.985 121.095 120.500 -0.650 0.000 2.310 12 R HA 0.152 4.492 4.340 -0.000 0.000 0.202 12 R C 1.093 177.221 176.300 -0.287 0.000 0.933 12 R CA 0.258 56.079 56.100 -0.465 0.000 1.054 12 R CB 0.478 30.514 30.300 -0.441 0.000 0.985 12 R HN 0.289 nan 8.270 nan 0.000 0.489 13 G N 0.451 109.111 108.800 -0.234 0.000 2.653 13 G HA2 -0.021 3.938 3.960 -0.000 0.000 0.265 13 G HA3 -0.021 3.938 3.960 -0.000 0.000 0.265 13 G C 0.686 175.480 174.900 -0.176 0.000 1.237 13 G CA -0.527 44.473 45.100 -0.166 0.000 0.946 13 G HN 0.057 nan 8.290 nan 0.000 0.522 14 M N -0.322 119.203 119.600 -0.125 0.000 2.059 14 M HA -0.129 4.351 4.480 -0.000 0.000 0.259 14 M C 2.412 178.629 176.300 -0.139 0.000 1.072 14 M CA 1.839 57.066 55.300 -0.121 0.000 1.117 14 M CB -0.348 32.193 32.600 -0.098 0.000 1.320 14 M HN 0.258 nan 8.290 nan 0.000 0.408 15 V N 0.433 120.274 119.914 -0.121 0.000 2.270 15 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 15 V C 2.650 178.665 176.094 -0.131 0.000 1.043 15 V CA 2.070 64.299 62.300 -0.118 0.000 1.014 15 V CB -1.854 29.908 31.823 -0.103 0.000 0.645 15 V HN 0.760 nan 8.190 nan 0.000 0.447 16 G N 0.468 109.188 108.800 -0.134 0.000 2.476 16 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.218 16 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.218 16 G C 1.873 176.690 174.900 -0.139 0.000 1.164 16 G CA 1.621 46.641 45.100 -0.134 0.000 0.768 16 G HN 0.654 nan 8.290 nan 0.000 0.560 17 S N 0.913 116.509 115.700 -0.173 0.000 2.423 17 S HA 0.262 4.732 4.470 -0.000 0.000 0.231 17 S C 2.537 177.051 174.600 -0.143 0.000 1.014 17 S CA 1.341 59.427 58.200 -0.190 0.000 0.965 17 S CB -0.262 62.712 63.200 -0.377 0.000 0.785 17 S HN 0.603 nan 8.310 nan 0.000 0.495 18 A N 2.159 124.900 122.820 -0.131 0.000 1.873 18 A HA 0.151 4.471 4.320 -0.000 0.000 0.215 18 A C 2.198 179.723 177.584 -0.098 0.000 1.186 18 A CA 1.325 53.311 52.037 -0.086 0.000 0.616 18 A CB -0.799 18.154 19.000 -0.078 0.000 0.823 18 A HN 0.564 nan 8.150 nan 0.000 0.442 19 I N -0.952 119.527 120.570 -0.152 0.000 2.226 19 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 19 I C 2.730 178.722 176.117 -0.207 0.000 1.100 19 I CA 1.529 62.688 61.300 -0.234 0.000 1.374 19 I CB -0.329 37.440 38.000 -0.384 0.000 1.057 19 I HN 0.354 nan 8.210 nan 0.000 0.413 20 R N 1.290 121.697 120.500 -0.156 0.000 2.081 20 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 20 R C 2.451 178.714 176.300 -0.063 0.000 1.131 20 R CA 1.466 57.505 56.100 -0.102 0.000 0.960 20 R CB -0.133 30.138 30.300 -0.049 0.000 0.856 20 R HN 0.309 nan 8.270 nan 0.000 0.436 21 R N 0.143 120.616 120.500 -0.046 0.000 2.091 21 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 21 R C 2.485 178.780 176.300 -0.008 0.000 1.136 21 R CA 1.948 58.043 56.100 -0.008 0.000 0.959 21 R CB -0.225 30.084 30.300 0.016 0.000 0.856 21 R HN 0.452 nan 8.270 nan 0.000 0.437 22 Q N 0.319 120.105 119.800 -0.025 0.000 2.046 22 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 22 Q C 2.247 178.234 176.000 -0.020 0.000 0.975 22 Q CA 1.145 56.940 55.803 -0.013 0.000 0.836 22 Q CB -0.024 28.707 28.738 -0.012 0.000 0.896 22 Q HN 0.358 nan 8.270 nan 0.000 0.428 23 L N 0.992 122.180 121.223 -0.058 0.000 2.156 23 L HA -0.151 4.188 4.340 -0.000 0.000 0.208 23 L C 2.400 179.258 176.870 -0.020 0.000 1.095 23 L CA 1.017 55.830 54.840 -0.045 0.000 0.770 23 L CB -0.577 41.429 42.059 -0.088 0.000 0.914 23 L HN 0.360 nan 8.230 nan 0.000 0.439 24 E N 0.447 120.635 120.200 -0.021 0.000 2.333 24 E HA -0.258 4.092 4.350 -0.000 0.000 0.198 24 E C 1.222 177.825 176.600 0.005 0.000 1.007 24 E CA 0.833 57.230 56.400 -0.007 0.000 0.845 24 E CB -0.226 29.472 29.700 -0.004 0.000 0.766 24 E HN 0.617 nan 8.360 nan 0.000 0.507 25 Q N 0.607 120.413 119.800 0.009 0.000 2.253 25 Q HA 0.152 4.492 4.340 -0.000 0.000 0.210 25 Q C -0.188 175.824 176.000 0.019 0.000 0.907 25 Q CA -0.030 55.783 55.803 0.017 0.000 0.948 25 Q CB 0.151 28.902 28.738 0.022 0.000 1.033 25 Q HN -0.030 nan 8.270 nan 0.000 0.471 26 R N -0.290 120.220 120.500 0.017 0.000 2.337 26 R HA 0.277 4.616 4.340 -0.000 0.000 0.319 26 R C 0.783 177.094 176.300 0.019 0.000 0.954 26 R CA -0.139 55.974 56.100 0.022 0.000 0.840 26 R CB 0.864 31.178 30.300 0.023 0.000 1.164 26 R HN 0.165 nan 8.270 nan 0.000 0.472 27 G N 1.960 110.772 108.800 0.020 0.000 2.744 27 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.211 27 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.211 27 G C 0.407 175.317 174.900 0.017 0.000 1.143 27 G CA 0.449 45.558 45.100 0.016 0.000 0.788 27 G HN 0.753 nan 8.290 nan 0.000 0.534 28 D N -0.098 120.315 120.400 0.022 0.000 2.339 28 D HA 0.068 4.708 4.640 -0.000 0.000 0.217 28 D C 0.350 176.665 176.300 0.025 0.000 1.050 28 D CA -0.101 53.912 54.000 0.023 0.000 0.856 28 D CB 0.350 41.165 40.800 0.026 0.000 0.922 28 D HN 0.091 nan 8.370 nan 0.000 0.518 29 V N 0.577 120.506 119.914 0.025 0.000 2.604 29 V HA 0.280 4.400 4.120 -0.000 0.000 0.305 29 V C -0.496 175.610 176.094 0.021 0.000 1.043 29 V CA -0.982 61.336 62.300 0.029 0.000 0.888 29 V CB 2.357 34.201 31.823 0.036 0.000 0.995 29 V HN 0.032 nan 8.190 nan 0.000 0.429 30 E N 4.304 124.517 120.200 0.021 0.000 2.113 30 E HA 0.520 4.869 4.350 -0.000 0.000 0.273 30 E C -1.234 175.379 176.600 0.021 0.000 0.924 30 E CA -0.549 55.859 56.400 0.013 0.000 0.764 30 E CB 1.187 30.891 29.700 0.006 0.000 1.104 30 E HN 0.593 nan 8.360 nan 0.000 0.406 31 L N 4.110 125.339 121.223 0.010 0.000 2.326 31 L HA 0.365 4.705 4.340 -0.000 0.000 0.278 31 L C -0.555 176.325 176.870 0.016 0.000 1.092 31 L CA -0.808 54.039 54.840 0.012 0.000 0.810 31 L CB 1.430 43.474 42.059 -0.024 0.000 1.153 31 L HN 0.373 nan 8.230 nan 0.000 0.439 32 V N 5.396 125.351 119.914 0.070 0.000 2.407 32 V HA 0.481 4.600 4.120 -0.000 0.000 0.291 32 V C -0.135 176.052 176.094 0.155 0.000 1.018 32 V CA -0.368 61.993 62.300 0.102 0.000 0.842 32 V CB 1.705 33.608 31.823 0.133 0.000 0.996 32 V HN 0.508 nan 8.190 nan 0.000 0.426 33 L N 5.801 127.021 121.223 -0.005 0.000 2.401 33 L HA 0.775 5.115 4.340 -0.000 0.000 0.266 33 L C -0.488 176.306 176.870 -0.127 0.000 0.991 33 L CA -0.810 53.895 54.840 -0.226 0.000 0.818 33 L CB 2.473 44.124 42.059 -0.680 0.000 1.321 33 L HN 0.428 nan 8.230 nan 0.000 0.413 34 R N 1.035 121.527 120.500 -0.013 0.000 2.533 34 R HA 0.399 4.739 4.340 -0.000 0.000 0.288 34 R C -0.474 175.941 176.300 0.192 0.000 1.039 34 R CA -0.632 55.481 56.100 0.022 0.000 0.909 34 R CB 2.230 32.413 30.300 -0.195 0.000 1.195 34 R HN 0.803 nan 8.270 nan 0.000 0.438 35 T N -1.412 113.251 114.554 0.180 0.000 2.766 35 T HA 0.130 4.480 4.350 -0.000 0.000 0.295 35 T C 1.399 176.112 174.700 0.022 0.000 1.024 35 T CA -0.476 61.687 62.100 0.105 0.000 1.018 35 T CB 1.476 70.376 68.868 0.053 0.000 1.002 35 T HN 0.646 nan 8.240 nan 0.000 0.532 36 R N 0.311 120.802 120.500 -0.015 0.000 2.091 36 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 36 R C 1.588 177.877 176.300 -0.017 0.000 1.136 36 R CA 2.141 58.227 56.100 -0.023 0.000 0.959 36 R CB -0.582 29.697 30.300 -0.036 0.000 0.856 36 R HN 0.737 nan 8.270 nan 0.000 0.437 37 D N 0.229 120.622 120.400 -0.012 0.000 2.144 37 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 37 D C 1.571 177.867 176.300 -0.008 0.000 0.984 37 D CA 1.356 55.351 54.000 -0.008 0.000 0.834 37 D CB -0.117 40.681 40.800 -0.003 0.000 0.955 37 D HN 0.485 nan 8.370 nan 0.000 0.465 38 E N -0.741 119.454 120.200 -0.008 0.000 2.158 38 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 38 E C 0.264 176.839 176.600 -0.042 0.000 0.982 38 E CA 0.215 56.605 56.400 -0.017 0.000 0.823 38 E CB 0.458 30.150 29.700 -0.014 0.000 0.766 38 E HN 0.028 nan 8.360 nan 0.000 0.468 39 L N 0.897 122.085 121.223 -0.057 0.000 2.541 39 L HA 0.255 4.595 4.340 -0.000 0.000 0.266 39 L C -1.431 175.409 176.870 -0.050 0.000 0.966 39 L CA -0.360 54.427 54.840 -0.089 0.000 0.871 39 L CB 1.617 43.537 42.059 -0.232 0.000 1.232 39 L HN -0.166 nan 8.230 nan 0.000 0.408 40 N N 4.886 123.572 118.700 -0.022 0.000 2.406 40 N HA 0.240 4.979 4.740 -0.000 0.000 0.251 40 N C 0.578 176.093 175.510 0.008 0.000 1.069 40 N CA -0.431 52.616 53.050 -0.005 0.000 0.947 40 N CB 0.784 39.275 38.487 0.006 0.000 1.111 40 N HN 0.831 nan 8.380 nan 0.000 0.497 41 L N 3.796 125.026 121.223 0.012 0.000 2.551 41 L HA -0.041 4.299 4.340 -0.000 0.000 0.228 41 L C 1.729 178.617 176.870 0.030 0.000 1.153 41 L CA 0.372 55.233 54.840 0.035 0.000 0.851 41 L CB -0.035 42.053 42.059 0.047 0.000 0.959 41 L HN 0.701 nan 8.230 nan 0.000 0.451 42 L N -0.755 120.480 121.223 0.021 0.000 2.395 42 L HA -0.051 4.289 4.340 -0.000 0.000 0.218 42 L C 0.789 177.688 176.870 0.048 0.000 1.130 42 L CA 0.350 55.204 54.840 0.023 0.000 0.826 42 L CB -0.204 41.884 42.059 0.048 0.000 0.941 42 L HN 0.173 nan 8.230 nan 0.000 0.451 43 D N -0.430 120.003 120.400 0.055 0.000 2.441 43 D HA 0.016 4.655 4.640 -0.000 0.000 0.221 43 D C 1.135 177.493 176.300 0.097 0.000 1.156 43 D CA 0.120 54.160 54.000 0.068 0.000 0.896 43 D CB 1.395 42.227 40.800 0.054 0.000 1.028 43 D HN -0.123 nan 8.370 nan 0.000 0.509 44 S N 4.298 120.062 115.700 0.106 0.000 2.365 44 S HA -0.224 4.246 4.470 -0.000 0.000 0.225 44 S C 1.844 176.599 174.600 0.257 0.000 1.039 44 S CA 1.253 59.562 58.200 0.182 0.000 1.033 44 S CB 0.063 63.324 63.200 0.101 0.000 0.887 44 S HN 0.564 nan 8.310 nan 0.000 0.447 45 R N 0.555 121.133 120.500 0.130 0.000 2.083 45 R HA -0.081 4.258 4.340 -0.000 0.000 0.237 45 R C 2.666 179.060 176.300 0.156 0.000 1.137 45 R CA 1.407 57.576 56.100 0.115 0.000 0.951 45 R CB -0.727 29.606 30.300 0.055 0.000 0.851 45 R HN 0.527 nan 8.270 nan 0.000 0.434 46 A N 0.689 123.584 122.820 0.125 0.000 1.902 46 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 46 A C 2.393 180.070 177.584 0.155 0.000 1.181 46 A CA 1.470 53.573 52.037 0.110 0.000 0.623 46 A CB -0.530 18.509 19.000 0.063 0.000 0.818 46 A HN 0.124 nan 8.150 nan 0.000 0.443 47 V N -0.200 119.822 119.914 0.181 0.000 2.295 47 V HA -0.259 3.860 4.120 -0.000 0.000 0.246 47 V C 2.389 178.662 176.094 0.298 0.000 1.049 47 V CA 2.036 64.471 62.300 0.224 0.000 1.024 47 V CB -1.130 30.806 31.823 0.189 0.000 0.648 47 V HN 0.657 nan 8.190 nan 0.000 0.447 48 H N -0.133 119.070 119.070 0.223 0.000 2.387 48 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 48 H C 2.229 177.651 175.328 0.157 0.000 1.090 48 H CA 1.799 57.964 56.048 0.196 0.000 1.332 48 H CB -0.099 29.740 29.762 0.129 0.000 1.386 48 H HN 0.459 nan 8.280 nan 0.000 0.516 49 D N 0.470 121.009 120.400 0.232 0.000 2.117 49 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 49 D C 2.039 178.391 176.300 0.088 0.000 0.987 49 D CA 0.634 54.713 54.000 0.131 0.000 0.829 49 D CB -0.654 40.209 40.800 0.104 0.000 0.961 49 D HN 0.255 nan 8.370 nan 0.000 0.460 50 F N 0.523 120.442 119.950 -0.053 0.000 2.075 50 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 50 F C 2.039 177.670 175.800 -0.281 0.000 1.113 50 F CA 1.262 59.130 58.000 -0.220 0.000 1.218 50 F CB -0.520 38.269 39.000 -0.352 0.000 0.984 50 F HN -0.168 nan 8.300 nan 0.000 0.472 51 F N 0.613 120.381 119.950 -0.304 0.000 2.216 51 F HA -0.095 4.432 4.527 -0.000 0.000 0.300 51 F C 2.545 178.169 175.800 -0.293 0.000 1.085 51 F CA 1.260 59.024 58.000 -0.392 0.000 1.326 51 F CB -1.103 37.763 39.000 -0.223 0.000 1.027 51 F HN 0.094 nan 8.300 nan 0.000 0.497 52 A N -0.850 121.962 122.820 -0.014 0.000 2.066 52 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 52 A C 2.090 179.616 177.584 -0.097 0.000 1.157 52 A CA 1.582 53.602 52.037 -0.029 0.000 0.670 52 A CB -0.738 18.275 19.000 0.021 0.000 0.804 52 A HN 0.359 nan 8.150 nan 0.000 0.453 53 S N -1.836 113.760 115.700 -0.174 0.000 2.540 53 S HA 0.155 4.625 4.470 -0.000 0.000 0.222 53 S C 0.739 175.181 174.600 -0.264 0.000 1.008 53 S CA 0.055 58.148 58.200 -0.178 0.000 0.939 53 S CB 0.174 63.298 63.200 -0.127 0.000 0.865 53 S HN 0.370 nan 8.310 nan 0.000 0.499 54 E N 1.561 121.497 120.200 -0.440 0.000 2.501 54 E HA 0.258 4.608 4.350 -0.000 0.000 0.201 54 E C -0.352 176.034 176.600 -0.356 0.000 1.016 54 E CA -0.232 55.871 56.400 -0.495 0.000 0.920 54 E CB 0.066 29.210 29.700 -0.927 0.000 1.023 54 E HN 0.483 nan 8.360 nan 0.000 0.474 55 R N 1.157 121.510 120.500 -0.245 0.000 3.251 55 R HA -0.162 4.178 4.340 -0.000 0.000 0.249 55 R C -0.100 176.125 176.300 -0.125 0.000 0.949 55 R CA 0.307 56.320 56.100 -0.146 0.000 0.645 55 R CB -1.548 28.688 30.300 -0.107 0.000 1.065 55 R HN 0.093 nan 8.270 nan 0.000 0.452 56 I N 0.838 121.332 120.570 -0.127 0.000 2.474 56 I HA 0.005 4.175 4.170 -0.000 0.000 0.287 56 I C 1.560 177.693 176.117 0.027 0.000 1.048 56 I CA 0.018 61.293 61.300 -0.042 0.000 1.383 56 I CB 0.915 38.906 38.000 -0.015 0.000 1.412 56 I HN 0.213 nan 8.210 nan 0.000 0.531 57 D N 3.569 123.992 120.400 0.039 0.000 2.323 57 D HA 0.072 4.712 4.640 -0.000 0.000 0.218 57 D C 0.365 176.693 176.300 0.048 0.000 0.973 57 D CA 0.780 54.800 54.000 0.033 0.000 0.890 57 D CB 0.755 41.566 40.800 0.018 0.000 1.011 57 D HN 0.558 nan 8.370 nan 0.000 0.499 58 Q N 0.311 120.155 119.800 0.073 0.000 2.389 58 Q HA 0.565 4.905 4.340 -0.000 0.000 0.277 58 Q C -1.327 174.732 176.000 0.098 0.000 1.082 58 Q CA -0.639 55.182 55.803 0.031 0.000 0.810 58 Q CB 3.721 32.457 28.738 -0.004 0.000 1.374 58 Q HN -0.187 nan 8.270 nan 0.000 0.422 59 V N 1.905 121.825 119.914 0.010 0.000 2.540 59 V HA 0.391 4.511 4.120 -0.000 0.000 0.302 59 V C -1.477 174.546 176.094 -0.119 0.000 1.035 59 V CA -0.743 61.611 62.300 0.090 0.000 0.873 59 V CB 1.230 33.163 31.823 0.182 0.000 0.992 59 V HN 0.645 nan 8.190 nan 0.000 0.428 60 Y N 4.367 124.612 120.300 -0.091 0.000 2.353 60 Y HA 0.486 5.036 4.550 -0.000 0.000 0.340 60 Y C 0.171 175.972 175.900 -0.166 0.000 0.972 60 Y CA -0.395 57.637 58.100 -0.114 0.000 1.157 60 Y CB 1.578 39.967 38.460 -0.118 0.000 1.157 60 Y HN 0.475 nan 8.280 nan 0.000 0.495 61 L N 4.013 125.251 121.223 0.025 0.000 2.352 61 L HA 0.456 4.796 4.340 -0.000 0.000 0.272 61 L C 0.452 177.320 176.870 -0.003 0.000 1.109 61 L CA -0.071 54.779 54.840 0.017 0.000 0.952 61 L CB 0.298 42.446 42.059 0.147 0.000 1.314 61 L HN 0.868 nan 8.230 nan 0.000 0.427 62 A N 3.529 126.312 122.820 -0.061 0.000 2.503 62 A HA 0.560 4.880 4.320 -0.000 0.000 0.263 62 A C 0.731 178.268 177.584 -0.078 0.000 1.258 62 A CA 0.119 52.108 52.037 -0.079 0.000 0.936 62 A CB 0.203 19.151 19.000 -0.087 0.000 1.070 62 A HN 0.603 nan 8.150 nan 0.000 0.522 63 A N 0.367 123.150 122.820 -0.061 0.000 2.301 63 A HA 0.798 5.118 4.320 -0.000 0.000 0.298 63 A C 0.163 177.736 177.584 -0.017 0.000 1.185 63 A CA 0.348 52.356 52.037 -0.048 0.000 0.830 63 A CB 0.360 19.338 19.000 -0.038 0.000 1.112 63 A HN 1.680 nan 8.150 nan 0.000 0.508 64 A N 1.903 124.705 122.820 -0.030 0.000 2.597 64 A HA 0.637 4.957 4.320 -0.000 0.000 0.292 64 A C -0.862 176.689 177.584 -0.054 0.000 1.057 64 A CA -0.777 51.250 52.037 -0.016 0.000 0.674 64 A CB 0.791 19.798 19.000 0.012 0.000 1.278 64 A HN 0.903 nan 8.150 nan 0.000 0.416 65 K N 0.903 121.246 120.400 -0.096 0.000 2.316 65 K HA 0.580 4.899 4.320 -0.000 0.000 0.289 65 K C -1.086 175.439 176.600 -0.125 0.000 1.070 65 K CA 0.242 56.387 56.287 -0.236 0.000 0.928 65 K CB 0.460 32.707 32.500 -0.423 0.000 1.039 65 K HN 0.627 nan 8.250 nan 0.000 0.480 66 V N 2.958 122.864 119.914 -0.013 0.000 2.962 66 V HA 0.915 5.035 4.120 -0.000 0.000 0.313 66 V C 0.269 176.566 176.094 0.338 0.000 1.099 66 V CA -0.285 62.162 62.300 0.244 0.000 0.971 66 V CB 1.957 33.838 31.823 0.096 0.000 1.028 66 V HN 0.943 nan 8.190 nan 0.000 0.430 67 G N 0.953 109.996 108.800 0.406 0.000 2.488 67 G HA2 0.653 4.613 3.960 -0.000 0.000 0.301 67 G HA3 0.653 4.613 3.960 -0.000 0.000 0.301 67 G C -0.437 174.517 174.900 0.090 0.000 1.339 67 G CA 0.118 45.374 45.100 0.261 0.000 0.803 67 G HN 1.045 nan 8.290 nan 0.000 0.482 68 G N -1.180 107.643 108.800 0.038 0.000 2.736 68 G HA2 0.533 4.493 3.960 -0.000 0.000 0.229 68 G HA3 0.533 4.493 3.960 -0.000 0.000 0.229 68 G C 1.466 176.373 174.900 0.012 0.000 1.380 68 G CA 0.037 45.161 45.100 0.040 0.000 1.040 68 G HN 1.312 nan 8.290 nan 0.000 0.568 69 I N -1.464 119.129 120.570 0.038 0.000 2.179 69 I HA -0.119 4.051 4.170 -0.000 0.000 0.242 69 I C 2.230 178.340 176.117 -0.012 0.000 1.088 69 I CA 1.316 62.619 61.300 0.005 0.000 1.357 69 I CB -0.698 37.321 38.000 0.032 0.000 1.051 69 I HN 0.139 nan 8.210 nan 0.000 0.409 70 V N 2.200 122.128 119.914 0.023 0.000 2.255 70 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 70 V C 3.212 179.332 176.094 0.044 0.000 1.051 70 V CA 2.240 64.557 62.300 0.028 0.000 1.018 70 V CB -1.420 30.434 31.823 0.051 0.000 0.641 70 V HN 0.640 nan 8.190 nan 0.000 0.445 71 A N 0.151 123.039 122.820 0.113 0.000 1.883 71 A HA -0.261 4.058 4.320 -0.000 0.000 0.217 71 A C 2.129 179.778 177.584 0.109 0.000 1.186 71 A CA 2.143 54.354 52.037 0.290 0.000 0.624 71 A CB -0.771 18.454 19.000 0.375 0.000 0.822 71 A HN 0.625 nan 8.150 nan 0.000 0.444 72 N N 0.092 118.611 118.700 -0.301 0.000 2.166 72 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 72 N C 1.184 176.562 175.510 -0.221 0.000 1.019 72 N CA 1.297 53.983 53.050 -0.608 0.000 0.856 72 N CB -0.304 37.860 38.487 -0.537 0.000 0.993 72 N HN 0.484 nan 8.380 nan 0.000 0.426 73 N N 0.056 118.683 118.700 -0.121 0.000 2.409 73 N HA -0.009 4.731 4.740 -0.000 0.000 0.179 73 N C 1.136 176.591 175.510 -0.092 0.000 1.032 73 N CA 0.796 53.797 53.050 -0.080 0.000 0.898 73 N CB 0.141 38.591 38.487 -0.062 0.000 0.971 73 N HN 0.213 nan 8.380 nan 0.000 0.441 74 T N -0.798 113.674 114.554 -0.136 0.000 3.031 74 T HA 0.062 4.412 4.350 -0.000 0.000 0.254 74 T C 0.157 174.553 174.700 -0.506 0.000 1.060 74 T CA 0.639 62.520 62.100 -0.366 0.000 1.135 74 T CB 0.073 68.627 68.868 -0.524 0.000 0.896 74 T HN 0.177 nan 8.240 nan 0.000 0.472 75 Y N 1.172 121.565 120.300 0.154 0.000 2.557 75 Y HA 0.307 4.856 4.550 -0.000 0.000 0.352 75 Y C -1.829 174.251 175.900 0.300 0.000 0.918 75 Y CA -2.927 55.303 58.100 0.217 0.000 1.232 75 Y CB 0.612 39.236 38.460 0.272 0.000 1.235 75 Y HN 0.102 nan 8.280 nan 0.000 0.596 76 P HA -0.224 nan 4.420 nan 0.000 0.216 76 P C 1.498 178.956 177.300 0.263 0.000 1.153 76 P CA 1.895 65.134 63.100 0.232 0.000 0.848 76 P CB 0.416 32.177 31.700 0.102 0.000 0.787 77 A N 0.594 123.538 122.820 0.206 0.000 1.902 77 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 77 A C 1.998 179.711 177.584 0.215 0.000 1.181 77 A CA 2.232 54.376 52.037 0.178 0.000 0.623 77 A CB -1.454 17.615 19.000 0.114 0.000 0.818 77 A HN 0.084 nan 8.150 nan 0.000 0.443 78 D N -0.824 119.707 120.400 0.219 0.000 2.123 78 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 78 D C 1.521 177.855 176.300 0.057 0.000 0.992 78 D CA 1.206 55.275 54.000 0.116 0.000 0.833 78 D CB -0.437 40.369 40.800 0.010 0.000 0.954 78 D HN 0.508 nan 8.370 nan 0.000 0.455 79 F N 0.278 120.305 119.950 0.128 0.000 2.206 79 F HA 0.037 4.564 4.527 -0.000 0.000 0.298 79 F C 2.323 178.175 175.800 0.086 0.000 1.090 79 F CA 0.404 58.462 58.000 0.096 0.000 1.323 79 F CB -0.181 38.873 39.000 0.091 0.000 1.028 79 F HN -0.069 nan 8.300 nan 0.000 0.492 80 I N -1.459 119.271 120.570 0.267 0.000 2.333 80 I HA -0.273 3.897 4.170 -0.000 0.000 0.246 80 I C 2.434 178.632 176.117 0.134 0.000 1.106 80 I CA 1.081 62.485 61.300 0.175 0.000 1.411 80 I CB -0.237 37.853 38.000 0.150 0.000 1.082 80 I HN 0.146 nan 8.210 nan 0.000 0.420 81 Y N 1.671 122.007 120.300 0.060 0.000 2.114 81 Y HA -0.311 4.238 4.550 -0.000 0.000 0.284 81 Y C 2.575 178.484 175.900 0.014 0.000 1.143 81 Y CA 2.048 60.167 58.100 0.032 0.000 1.135 81 Y CB -0.420 38.055 38.460 0.026 0.000 0.980 81 Y HN 0.238 nan 8.280 nan 0.000 0.499 82 Q N -0.198 119.608 119.800 0.010 0.000 2.084 82 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 82 Q C 1.965 177.882 176.000 -0.137 0.000 0.978 82 Q CA 1.443 57.188 55.803 -0.097 0.000 0.844 82 Q CB -0.205 28.509 28.738 -0.040 0.000 0.898 82 Q HN 0.532 nan 8.270 nan 0.000 0.426 83 N N 0.240 118.903 118.700 -0.062 0.000 2.216 83 N HA -0.069 4.671 4.740 -0.000 0.000 0.183 83 N C 1.711 177.191 175.510 -0.049 0.000 1.017 83 N CA 1.030 54.071 53.050 -0.016 0.000 0.861 83 N CB -0.066 38.459 38.487 0.064 0.000 0.986 83 N HN 0.280 nan 8.380 nan 0.000 0.428 84 M N -0.049 119.494 119.600 -0.095 0.000 2.117 84 M HA -0.078 4.402 4.480 -0.000 0.000 0.262 84 M C 1.869 178.063 176.300 -0.176 0.000 1.065 84 M CA 1.279 56.507 55.300 -0.119 0.000 1.114 84 M CB -0.090 32.441 32.600 -0.114 0.000 1.361 84 M HN 0.053 nan 8.290 nan 0.000 0.408 85 M N -0.167 119.250 119.600 -0.306 0.000 2.156 85 M HA -0.076 4.403 4.480 -0.000 0.000 0.264 85 M C 2.181 178.395 176.300 -0.143 0.000 1.067 85 M CA 1.644 56.771 55.300 -0.288 0.000 1.131 85 M CB -0.996 31.310 32.600 -0.489 0.000 1.368 85 M HN 0.283 nan 8.290 nan 0.000 0.416 86 I N 0.201 120.702 120.570 -0.114 0.000 2.163 86 I HA -0.310 3.859 4.170 -0.000 0.000 0.243 86 I C 2.235 178.333 176.117 -0.032 0.000 1.085 86 I CA 1.447 62.723 61.300 -0.040 0.000 1.347 86 I CB -0.410 37.580 38.000 -0.017 0.000 1.044 86 I HN 0.363 nan 8.210 nan 0.000 0.408 87 E N 0.375 120.542 120.200 -0.056 0.000 2.051 87 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 87 E C 2.342 178.864 176.600 -0.130 0.000 0.991 87 E CA 1.629 57.962 56.400 -0.111 0.000 0.799 87 E CB -0.097 29.488 29.700 -0.191 0.000 0.748 87 E HN 0.335 nan 8.360 nan 0.000 0.449 88 S N 0.879 116.522 115.700 -0.095 0.000 2.368 88 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 88 S C 1.688 176.278 174.600 -0.017 0.000 1.030 88 S CA 0.972 59.142 58.200 -0.051 0.000 0.999 88 S CB -0.238 62.936 63.200 -0.043 0.000 0.844 88 S HN 0.242 nan 8.310 nan 0.000 0.459 89 N N 1.515 120.206 118.700 -0.015 0.000 2.084 89 N HA 0.040 4.779 4.740 -0.000 0.000 0.190 89 N C 1.690 177.165 175.510 -0.059 0.000 1.030 89 N CA 1.036 54.105 53.050 0.032 0.000 0.849 89 N CB -0.455 38.065 38.487 0.055 0.000 1.012 89 N HN 0.377 nan 8.380 nan 0.000 0.423 90 I N 0.845 121.381 120.570 -0.057 0.000 2.202 90 I HA -0.176 3.993 4.170 -0.000 0.000 0.242 90 I C 1.995 177.897 176.117 -0.359 0.000 1.091 90 I CA 0.766 62.005 61.300 -0.102 0.000 1.368 90 I CB -0.173 37.865 38.000 0.063 0.000 1.058 90 I HN 0.022 nan 8.210 nan 0.000 0.410 91 I N 0.134 120.506 120.570 -0.329 0.000 2.179 91 I HA -0.357 3.812 4.170 -0.000 0.000 0.242 91 I C 2.678 178.480 176.117 -0.524 0.000 1.088 91 I CA 1.760 62.756 61.300 -0.507 0.000 1.357 91 I CB -0.605 37.115 38.000 -0.465 0.000 1.051 91 I HN 0.280 nan 8.210 nan 0.000 0.409 92 H N 0.875 119.719 119.070 -0.376 0.000 2.353 92 H HA -0.128 4.428 4.556 -0.000 0.000 0.300 92 H C 2.188 177.382 175.328 -0.223 0.000 1.090 92 H CA 1.813 57.759 56.048 -0.170 0.000 1.327 92 H CB 0.069 29.886 29.762 0.091 0.000 1.383 92 H HN 0.308 nan 8.280 nan 0.000 0.508 93 A N 0.734 123.286 122.820 -0.448 0.000 1.898 93 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 93 A C 2.580 179.652 177.584 -0.853 0.000 1.181 93 A CA 1.422 52.971 52.037 -0.813 0.000 0.620 93 A CB -1.269 17.088 19.000 -1.072 0.000 0.819 93 A HN 0.612 nan 8.150 nan 0.000 0.442 94 A N -0.492 121.690 122.820 -1.064 0.000 1.865 94 A HA -0.232 4.087 4.320 -0.000 0.000 0.217 94 A C 2.043 179.414 177.584 -0.356 0.000 1.191 94 A CA 2.280 53.818 52.037 -0.832 0.000 0.623 94 A CB -1.074 17.505 19.000 -0.702 0.000 0.826 94 A HN 0.789 nan 8.150 nan 0.000 0.444 95 H N -0.472 118.391 119.070 -0.344 0.000 2.319 95 H HA -0.208 4.348 4.556 -0.000 0.000 0.299 95 H C 2.165 177.340 175.328 -0.254 0.000 1.092 95 H CA 2.342 58.255 56.048 -0.224 0.000 1.302 95 H CB -0.302 29.319 29.762 -0.235 0.000 1.373 95 H HN 0.601 nan 8.280 nan 0.000 0.497 96 Q N -0.326 119.213 119.800 -0.435 0.000 2.226 96 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 96 Q C 0.700 176.534 176.000 -0.276 0.000 0.975 96 Q CA 1.472 57.056 55.803 -0.364 0.000 0.866 96 Q CB 0.149 28.799 28.738 -0.148 0.000 0.915 96 Q HN 0.544 nan 8.270 nan 0.000 0.440 97 N N 0.566 119.124 118.700 -0.238 0.000 2.273 97 N HA 0.011 4.751 4.740 -0.000 0.000 0.231 97 N C -0.839 174.590 175.510 -0.136 0.000 1.134 97 N CA 0.196 53.163 53.050 -0.138 0.000 0.856 97 N CB 0.766 39.226 38.487 -0.045 0.000 1.068 97 N HN 0.214 nan 8.380 nan 0.000 0.510 98 D N 0.528 120.801 120.400 -0.211 0.000 2.870 98 D HA -0.137 4.503 4.640 -0.000 0.000 0.228 98 D C -0.598 175.661 176.300 -0.068 0.000 1.147 98 D CA 0.438 54.347 54.000 -0.152 0.000 0.757 98 D CB -0.956 39.770 40.800 -0.122 0.000 1.091 98 D HN -0.009 nan 8.370 nan 0.000 0.429 99 V N 1.651 121.540 119.914 -0.042 0.000 2.405 99 V HA 0.057 4.177 4.120 -0.000 0.000 0.264 99 V C 1.437 177.599 176.094 0.113 0.000 1.048 99 V CA 0.096 62.415 62.300 0.031 0.000 0.966 99 V CB 1.334 33.182 31.823 0.042 0.000 1.015 99 V HN 0.127 nan 8.190 nan 0.000 0.477 100 N N 3.891 122.633 118.700 0.071 0.000 2.415 100 N HA 0.052 4.791 4.740 -0.000 0.000 0.176 100 N C 0.433 176.006 175.510 0.104 0.000 1.042 100 N CA 0.740 53.819 53.050 0.047 0.000 0.902 100 N CB 0.342 38.796 38.487 -0.054 0.000 0.986 100 N HN 0.631 nan 8.380 nan 0.000 0.447 101 K N 0.405 120.860 120.400 0.092 0.000 2.292 101 K HA 0.440 4.760 4.320 -0.000 0.000 0.257 101 K C -1.461 175.118 176.600 -0.034 0.000 0.940 101 K CA -0.618 55.675 56.287 0.011 0.000 0.811 101 K CB 2.487 34.935 32.500 -0.086 0.000 1.120 101 K HN -0.017 nan 8.250 nan 0.000 0.428 102 L N 3.225 124.399 121.223 -0.081 0.000 2.466 102 L HA 0.526 4.866 4.340 -0.000 0.000 0.258 102 L C -2.103 174.630 176.870 -0.229 0.000 0.973 102 L CA -1.098 53.591 54.840 -0.252 0.000 0.826 102 L CB 1.831 43.542 42.059 -0.580 0.000 1.372 102 L HN 0.518 nan 8.230 nan 0.000 0.409 103 L N 3.702 124.766 121.223 -0.266 0.000 2.372 103 L HA 0.527 4.867 4.340 -0.000 0.000 0.274 103 L C -1.516 175.350 176.870 -0.007 0.000 0.988 103 L CA -0.112 54.624 54.840 -0.173 0.000 0.833 103 L CB 1.432 43.311 42.059 -0.301 0.000 1.236 103 L HN 0.501 nan 8.230 nan 0.000 0.410 104 F N 6.075 125.973 119.950 -0.085 0.000 2.410 104 F HA 0.496 5.023 4.527 -0.001 0.000 0.349 104 F C -0.977 174.815 175.800 -0.013 0.000 1.117 104 F CA -0.986 56.982 58.000 -0.053 0.000 1.104 104 F CB 0.842 39.820 39.000 -0.036 0.000 1.122 104 F HN 0.221 nan 8.300 nan 0.000 0.483 105 L N 7.138 128.001 121.223 -0.600 0.000 2.261 105 L HA 0.349 4.689 4.340 -0.000 0.000 0.289 105 L C 0.738 177.027 176.870 -0.968 0.000 1.059 105 L CA 0.079 54.577 54.840 -0.571 0.000 0.816 105 L CB 0.161 42.046 42.059 -0.290 0.000 1.191 105 L HN 0.871 nan 8.230 nan 0.000 0.431 106 G N 2.623 110.965 108.800 -0.764 0.000 3.075 106 G HA2 0.503 4.463 3.960 -0.000 0.000 0.156 106 G HA3 0.503 4.463 3.960 -0.000 0.000 0.156 106 G C -0.566 174.182 174.900 -0.252 0.000 1.403 106 G CA -0.127 44.637 45.100 -0.560 0.000 1.033 106 G HN 0.513 nan 8.290 nan 0.000 0.589 107 S N -2.545 113.062 115.700 -0.155 0.000 2.567 107 S HA 0.375 4.845 4.470 -0.000 0.000 0.270 107 S C 0.857 175.417 174.600 -0.066 0.000 1.152 107 S CA 0.538 58.687 58.200 -0.085 0.000 0.835 107 S CB 1.115 64.283 63.200 -0.054 0.000 1.115 107 S HN 1.177 nan 8.310 nan 0.000 0.459 108 S N 0.832 116.533 115.700 0.001 0.000 2.555 108 S HA -0.074 4.396 4.470 -0.000 0.000 0.230 108 S C 2.163 176.801 174.600 0.063 0.000 0.978 108 S CA 0.924 59.186 58.200 0.104 0.000 0.934 108 S CB -1.571 61.720 63.200 0.152 0.000 0.766 108 S HN 1.216 nan 8.310 nan 0.000 0.533 109 C N 2.061 121.355 119.300 -0.010 0.000 2.430 109 C HA 0.113 4.573 4.460 -0.000 0.000 0.288 109 C C 2.429 177.385 174.990 -0.057 0.000 1.448 109 C CA -0.129 58.881 59.018 -0.014 0.000 1.784 109 C CB -2.048 25.682 27.740 -0.017 0.000 1.776 109 C HN 0.778 nan 8.230 nan 0.000 0.547 110 I N -2.144 118.325 120.570 -0.169 0.000 2.454 110 I HA -0.011 4.159 4.170 -0.000 0.000 0.254 110 I C 0.908 176.868 176.117 -0.262 0.000 1.156 110 I CA 0.882 62.015 61.300 -0.278 0.000 1.433 110 I CB -0.794 36.936 38.000 -0.449 0.000 1.082 110 I HN 0.245 nan 8.210 nan 0.000 0.432 111 Y N 2.186 122.475 120.300 -0.018 0.000 2.300 111 Y HA 0.436 4.985 4.550 -0.000 0.000 0.328 111 Y C -2.036 173.859 175.900 -0.008 0.000 1.270 111 Y CA -2.748 55.347 58.100 -0.008 0.000 1.352 111 Y CB -0.318 38.139 38.460 -0.004 0.000 1.286 111 Y HN -0.129 nan 8.280 nan 0.000 0.536 112 P HA -0.004 nan 4.420 nan 0.000 0.266 112 P C 0.499 177.845 177.300 0.076 0.000 1.195 112 P CA -0.081 63.076 63.100 0.095 0.000 0.768 112 P CB 0.711 32.461 31.700 0.083 0.000 0.838 113 K N 2.801 123.228 120.400 0.045 0.000 2.074 113 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 113 K C 0.789 177.402 176.600 0.021 0.000 1.048 113 K CA 1.536 57.841 56.287 0.029 0.000 0.926 113 K CB -0.320 32.191 32.500 0.018 0.000 0.713 113 K HN 0.416 nan 8.250 nan 0.000 0.444 114 L N 1.257 122.492 121.223 0.019 0.000 2.912 114 L HA 0.282 4.622 4.340 -0.000 0.000 0.240 114 L C 0.190 177.064 176.870 0.006 0.000 1.262 114 L CA -0.765 54.080 54.840 0.009 0.000 1.058 114 L CB 0.406 42.470 42.059 0.008 0.000 1.383 114 L HN 0.133 nan 8.230 nan 0.000 0.512 115 A N 0.552 123.378 122.820 0.010 0.000 2.507 115 A HA 0.123 4.443 4.320 -0.000 0.000 0.235 115 A C 0.495 178.061 177.584 -0.031 0.000 1.070 115 A CA 0.064 52.097 52.037 -0.006 0.000 0.768 115 A CB 0.200 19.190 19.000 -0.017 0.000 1.011 115 A HN 0.319 nan 8.150 nan 0.000 0.502 116 K N 1.501 121.879 120.400 -0.038 0.000 2.401 116 K HA 0.153 4.472 4.320 -0.000 0.000 0.278 116 K C -0.297 176.261 176.600 -0.070 0.000 1.018 116 K CA 0.046 56.306 56.287 -0.045 0.000 0.981 116 K CB 0.340 32.818 32.500 -0.037 0.000 0.933 116 K HN 0.625 nan 8.250 nan 0.000 0.477 117 Q N 2.538 122.301 119.800 -0.061 0.000 2.306 117 Q HA 0.394 4.733 4.340 -0.000 0.000 0.265 117 Q C -2.041 173.922 176.000 -0.062 0.000 1.022 117 Q CA -2.027 53.731 55.803 -0.074 0.000 0.853 117 Q CB 1.060 29.762 28.738 -0.060 0.000 1.327 117 Q HN 0.516 nan 8.270 nan 0.000 0.449 118 P HA 0.187 nan 4.420 nan 0.000 0.272 118 P C -0.642 176.574 177.300 -0.141 0.000 1.240 118 P CA -0.136 62.904 63.100 -0.100 0.000 0.791 118 P CB 0.691 32.339 31.700 -0.086 0.000 0.978 119 M N 1.167 120.640 119.600 -0.213 0.000 2.077 119 M HA 0.387 4.866 4.480 -0.000 0.000 0.348 119 M C 0.534 176.636 176.300 -0.330 0.000 1.252 119 M CA -0.463 54.634 55.300 -0.338 0.000 1.096 119 M CB 1.043 33.286 32.600 -0.595 0.000 1.568 119 M HN 0.401 nan 8.290 nan 0.000 0.456 120 A N 2.832 125.522 122.820 -0.217 0.000 2.332 120 A HA 0.233 4.553 4.320 -0.000 0.000 0.258 120 A C 0.810 178.339 177.584 -0.091 0.000 1.087 120 A CA -0.424 51.529 52.037 -0.140 0.000 0.802 120 A CB 0.420 19.371 19.000 -0.083 0.000 1.042 120 A HN 0.874 nan 8.150 nan 0.000 0.489 121 E N 0.511 120.702 120.200 -0.015 0.000 2.209 121 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 121 E C 2.096 178.836 176.600 0.233 0.000 0.993 121 E CA 1.891 58.367 56.400 0.126 0.000 0.819 121 E CB -0.214 29.291 29.700 -0.326 0.000 0.745 121 E HN 0.782 nan 8.360 nan 0.000 0.477 122 S N 0.544 116.297 115.700 0.088 0.000 2.507 122 S HA -0.103 4.366 4.470 -0.000 0.000 0.235 122 S C 1.462 176.146 174.600 0.139 0.000 0.988 122 S CA 0.516 58.774 58.200 0.098 0.000 0.944 122 S CB -0.064 63.154 63.200 0.030 0.000 0.762 122 S HN 0.114 nan 8.310 nan 0.000 0.526 123 E N 0.836 121.131 120.200 0.158 0.000 2.338 123 E HA 0.086 4.436 4.350 -0.000 0.000 0.197 123 E C 0.465 177.250 176.600 0.308 0.000 1.007 123 E CA -0.019 56.482 56.400 0.169 0.000 0.849 123 E CB -0.402 29.319 29.700 0.033 0.000 0.774 123 E HN 0.386 nan 8.360 nan 0.000 0.506 124 L N 1.397 122.865 121.223 0.407 0.000 2.601 124 L HA -0.141 4.199 4.340 -0.000 0.000 0.277 124 L C 1.146 178.080 176.870 0.107 0.000 1.219 124 L CA 0.789 55.743 54.840 0.191 0.000 0.915 124 L CB -0.533 41.553 42.059 0.045 0.000 1.160 124 L HN 0.254 nan 8.230 nan 0.000 0.494 125 L N 2.660 123.916 121.223 0.055 0.000 4.937 125 L HA -0.286 4.054 4.340 -0.000 0.000 0.422 125 L C 1.230 178.129 176.870 0.049 0.000 1.059 125 L CA 0.484 55.346 54.840 0.038 0.000 1.111 125 L CB -0.991 41.084 42.059 0.026 0.000 2.033 125 L HN 0.674 nan 8.230 nan 0.000 0.708 126 Q N 0.028 119.869 119.800 0.069 0.000 2.444 126 Q HA 0.335 4.674 4.340 -0.000 0.000 0.206 126 Q C 1.101 177.126 176.000 0.042 0.000 0.948 126 Q CA 1.110 56.945 55.803 0.054 0.000 0.946 126 Q CB 1.056 29.830 28.738 0.060 0.000 1.027 126 Q HN 0.665 nan 8.270 nan 0.000 0.513 127 G N -0.757 108.068 108.800 0.041 0.000 2.342 127 G HA2 0.130 4.090 3.960 -0.000 0.000 0.297 127 G HA3 0.130 4.090 3.960 -0.000 0.000 0.297 127 G C -1.129 173.789 174.900 0.029 0.000 1.313 127 G CA -0.835 44.284 45.100 0.031 0.000 0.830 127 G HN -0.127 nan 8.290 nan 0.000 0.506 128 T N 1.036 115.603 114.554 0.022 0.000 2.934 128 T HA 0.340 4.690 4.350 -0.000 0.000 0.306 128 T C 0.857 175.569 174.700 0.020 0.000 1.042 128 T CA 0.334 62.445 62.100 0.018 0.000 1.145 128 T CB 0.157 69.033 68.868 0.013 0.000 0.982 128 T HN 0.408 nan 8.240 nan 0.000 0.544 129 L N 2.087 123.319 121.223 0.015 0.000 2.456 129 L HA 0.356 4.695 4.340 -0.000 0.000 0.257 129 L C 0.867 177.743 176.870 0.010 0.000 1.162 129 L CA -0.875 53.973 54.840 0.014 0.000 0.808 129 L CB 0.402 42.464 42.059 0.005 0.000 1.136 129 L HN 0.552 nan 8.230 nan 0.000 0.466 130 E N 3.275 123.481 120.200 0.010 0.000 2.415 130 E HA 0.023 4.373 4.350 -0.000 0.000 0.263 130 E C -1.918 174.679 176.600 -0.005 0.000 0.995 130 E CA -1.442 54.960 56.400 0.003 0.000 0.915 130 E CB 0.799 30.500 29.700 0.002 0.000 0.951 130 E HN 0.177 nan 8.360 nan 0.000 0.449 131 P HA -0.132 nan 4.420 nan 0.000 0.217 131 P C 0.943 178.230 177.300 -0.022 0.000 1.150 131 P CA 1.219 64.312 63.100 -0.010 0.000 0.832 131 P CB 0.122 31.817 31.700 -0.008 0.000 0.787 132 T N -0.186 114.351 114.554 -0.027 0.000 2.759 132 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 132 T C 1.358 176.012 174.700 -0.077 0.000 1.042 132 T CA 1.793 63.864 62.100 -0.048 0.000 1.140 132 T CB -0.768 68.077 68.868 -0.038 0.000 0.864 132 T HN 0.310 nan 8.240 nan 0.000 0.455 133 N N -0.078 118.587 118.700 -0.057 0.000 2.205 133 N HA 0.140 4.880 4.740 -0.000 0.000 0.201 133 N C 1.522 177.012 175.510 -0.035 0.000 1.128 133 N CA -0.110 52.900 53.050 -0.067 0.000 0.867 133 N CB 0.311 38.774 38.487 -0.040 0.000 0.996 133 N HN 0.438 nan 8.380 nan 0.000 0.503 134 E N 1.944 122.133 120.200 -0.019 0.000 2.086 134 E HA -0.177 4.172 4.350 -0.000 0.000 0.200 134 E C -0.872 175.738 176.600 0.017 0.000 1.012 134 E CA 1.556 57.956 56.400 -0.001 0.000 0.812 134 E CB -0.341 29.361 29.700 0.003 0.000 0.743 134 E HN 0.222 nan 8.360 nan 0.000 0.453 135 P HA -0.195 nan 4.420 nan 0.000 0.215 135 P C 1.135 178.492 177.300 0.095 0.000 1.157 135 P CA 1.825 64.968 63.100 0.070 0.000 0.868 135 P CB -0.180 31.579 31.700 0.098 0.000 0.788 136 E N 0.003 120.262 120.200 0.098 0.000 2.110 136 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 136 E C 1.890 178.540 176.600 0.083 0.000 0.988 136 E CA 1.261 57.746 56.400 0.141 0.000 0.804 136 E CB -0.632 29.147 29.700 0.132 0.000 0.745 136 E HN 0.049 nan 8.360 nan 0.000 0.458 137 A N 1.552 124.393 122.820 0.036 0.000 1.902 137 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 137 A C 2.199 179.789 177.584 0.008 0.000 1.181 137 A CA 1.333 53.374 52.037 0.006 0.000 0.623 137 A CB -0.493 18.496 19.000 -0.018 0.000 0.818 137 A HN 0.362 nan 8.150 nan 0.000 0.443 138 I N -0.060 120.522 120.570 0.021 0.000 2.226 138 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 138 I C 2.915 179.049 176.117 0.030 0.000 1.100 138 I CA 1.456 62.768 61.300 0.019 0.000 1.374 138 I CB -1.527 36.489 38.000 0.026 0.000 1.057 138 I HN 0.377 nan 8.210 nan 0.000 0.413 139 A N 0.789 123.641 122.820 0.053 0.000 1.933 139 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 139 A C 2.337 179.965 177.584 0.072 0.000 1.175 139 A CA 1.453 53.522 52.037 0.053 0.000 0.628 139 A CB -0.421 18.624 19.000 0.076 0.000 0.814 139 A HN 0.365 nan 8.150 nan 0.000 0.444 140 K N -0.542 119.923 120.400 0.109 0.000 2.155 140 K HA 0.081 4.401 4.320 -0.000 0.000 0.203 140 K C 1.675 178.363 176.600 0.146 0.000 1.052 140 K CA 1.132 57.544 56.287 0.209 0.000 0.948 140 K CB -0.253 32.335 32.500 0.146 0.000 0.728 140 K HN 0.521 nan 8.250 nan 0.000 0.448 141 I N 1.070 121.657 120.570 0.029 0.000 2.315 141 I HA -0.248 3.921 4.170 -0.000 0.000 0.248 141 I C 2.456 178.564 176.117 -0.015 0.000 1.117 141 I CA 0.932 62.220 61.300 -0.019 0.000 1.404 141 I CB -0.333 37.637 38.000 -0.049 0.000 1.071 141 I HN 0.122 nan 8.210 nan 0.000 0.419 142 A N 0.969 123.780 122.820 -0.015 0.000 1.933 142 A HA -0.116 4.203 4.320 -0.000 0.000 0.218 142 A C 2.434 179.957 177.584 -0.101 0.000 1.175 142 A CA 1.828 53.844 52.037 -0.034 0.000 0.628 142 A CB -1.360 17.625 19.000 -0.024 0.000 0.814 142 A HN 0.458 nan 8.150 nan 0.000 0.444 143 G N 0.212 108.904 108.800 -0.181 0.000 2.421 143 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 143 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 143 G C 1.522 176.125 174.900 -0.494 0.000 1.171 143 G CA 1.148 45.900 45.100 -0.580 0.000 0.775 143 G HN 0.481 nan 8.290 nan 0.000 0.543 144 I N 0.458 120.939 120.570 -0.148 0.000 2.208 144 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 144 I C 2.614 178.753 176.117 0.037 0.000 1.097 144 I CA 1.086 62.410 61.300 0.039 0.000 1.363 144 I CB -0.078 37.975 38.000 0.088 0.000 1.051 144 I HN 0.036 nan 8.210 nan 0.000 0.413 145 K N 0.618 121.023 120.400 0.009 0.000 2.217 145 K HA -0.009 4.311 4.320 -0.000 0.000 0.202 145 K C 2.083 178.716 176.600 0.056 0.000 1.051 145 K CA 0.947 57.256 56.287 0.037 0.000 0.952 145 K CB -0.353 32.159 32.500 0.020 0.000 0.736 145 K HN 0.346 nan 8.250 nan 0.000 0.453 146 L N 0.431 121.674 121.223 0.033 0.000 1.989 146 L HA -0.260 4.080 4.340 -0.000 0.000 0.211 146 L C 2.644 179.660 176.870 0.243 0.000 1.071 146 L CA 1.264 56.182 54.840 0.132 0.000 0.749 146 L CB -0.581 41.498 42.059 0.033 0.000 0.890 146 L HN 0.144 nan 8.230 nan 0.000 0.431 147 C N -0.152 119.221 119.300 0.122 0.000 2.413 147 C HA -0.168 4.292 4.460 -0.000 0.000 0.276 147 C C 2.645 177.795 174.990 0.268 0.000 1.236 147 C CA 0.835 60.003 59.018 0.250 0.000 1.735 147 C CB -0.861 26.990 27.740 0.185 0.000 2.031 147 C HN 0.526 nan 8.230 nan 0.000 0.474 148 E N 0.789 121.111 120.200 0.203 0.000 2.085 148 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 148 E C 2.261 178.935 176.600 0.123 0.000 0.994 148 E CA 1.713 58.220 56.400 0.177 0.000 0.801 148 E CB -0.231 29.559 29.700 0.149 0.000 0.743 148 E HN 0.585 nan 8.360 nan 0.000 0.453 149 S N 0.187 115.949 115.700 0.103 0.000 2.368 149 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 149 S C 1.765 176.330 174.600 -0.060 0.000 1.030 149 S CA 1.008 59.211 58.200 0.005 0.000 0.999 149 S CB -0.312 62.868 63.200 -0.033 0.000 0.844 149 S HN 0.287 nan 8.310 nan 0.000 0.459 150 Y N 2.546 122.862 120.300 0.027 0.000 2.242 150 Y HA -0.046 4.504 4.550 -0.000 0.000 0.291 150 Y C 2.400 178.254 175.900 -0.076 0.000 1.137 150 Y CA 0.816 58.927 58.100 0.018 0.000 1.181 150 Y CB -0.458 38.020 38.460 0.031 0.000 0.989 150 Y HN 0.199 nan 8.280 nan 0.000 0.527 151 N N 0.208 118.945 118.700 0.062 0.000 2.069 151 N HA -0.167 4.572 4.740 -0.000 0.000 0.191 151 N C 1.803 177.328 175.510 0.025 0.000 1.031 151 N CA 1.580 54.641 53.050 0.017 0.000 0.852 151 N CB -0.403 38.160 38.487 0.127 0.000 1.018 151 N HN 0.370 nan 8.380 nan 0.000 0.423 152 R N 0.442 120.945 120.500 0.005 0.000 2.093 152 R HA 0.005 4.345 4.340 -0.000 0.000 0.224 152 R C 2.220 178.449 176.300 -0.118 0.000 1.101 152 R CA 0.812 56.893 56.100 -0.031 0.000 0.979 152 R CB -0.153 30.130 30.300 -0.028 0.000 0.877 152 R HN 0.371 nan 8.270 nan 0.000 0.441 153 Q N -0.499 119.161 119.800 -0.234 0.000 2.137 153 Q HA -0.095 4.245 4.340 -0.000 0.000 0.198 153 Q C 0.535 176.244 176.000 -0.486 0.000 0.960 153 Q CA 1.271 56.794 55.803 -0.467 0.000 0.847 153 Q CB 0.368 28.624 28.738 -0.803 0.000 0.915 153 Q HN 0.365 nan 8.270 nan 0.000 0.448 154 Y N -1.667 118.554 120.300 -0.132 0.000 2.500 154 Y HA 0.360 4.910 4.550 -0.000 0.000 0.246 154 Y C 0.974 176.845 175.900 -0.048 0.000 1.146 154 Y CA 0.166 58.218 58.100 -0.079 0.000 1.230 154 Y CB 1.359 39.754 38.460 -0.109 0.000 1.214 154 Y HN 0.206 nan 8.280 nan 0.000 0.526 155 G N 1.177 110.013 108.800 0.060 0.000 2.176 155 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.252 155 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.252 155 G C 0.384 175.260 174.900 -0.040 0.000 1.024 155 G CA -0.221 44.900 45.100 0.035 0.000 0.755 155 G HN 0.058 nan 8.290 nan 0.000 0.507 156 R N -0.089 120.334 120.500 -0.128 0.000 2.822 156 R HA 0.385 4.724 4.340 -0.000 0.000 0.277 156 R C -0.121 175.964 176.300 -0.358 0.000 1.102 156 R CA -0.327 55.536 56.100 -0.395 0.000 1.207 156 R CB 0.266 29.972 30.300 -0.990 0.000 1.139 156 R HN 0.238 nan 8.270 nan 0.000 0.557 157 D N 0.771 120.913 120.400 -0.431 0.000 2.607 157 D HA 0.130 4.770 4.640 -0.000 0.000 0.318 157 D C -1.230 175.007 176.300 -0.105 0.000 1.212 157 D CA -0.262 53.539 54.000 -0.333 0.000 0.861 157 D CB -0.193 40.321 40.800 -0.478 0.000 1.064 157 D HN 0.185 nan 8.370 nan 0.000 0.500 158 Y N 1.489 121.673 120.300 -0.193 0.000 2.491 158 Y HA 0.456 5.006 4.550 -0.000 0.000 0.334 158 Y C 0.944 176.759 175.900 -0.142 0.000 0.969 158 Y CA -0.873 57.136 58.100 -0.153 0.000 1.241 158 Y CB 0.489 38.909 38.460 -0.067 0.000 1.105 158 Y HN -0.059 nan 8.280 nan 0.000 0.503 159 R N 1.319 121.761 120.500 -0.097 0.000 2.607 159 R HA 0.792 5.132 4.340 -0.000 0.000 0.261 159 R C -0.309 176.075 176.300 0.140 0.000 1.051 159 R CA -0.819 55.223 56.100 -0.097 0.000 1.110 159 R CB 1.423 31.476 30.300 -0.412 0.000 1.158 159 R HN 0.613 nan 8.270 nan 0.000 0.543 160 S N -0.825 115.037 115.700 0.270 0.000 2.536 160 S HA 0.537 5.007 4.470 -0.000 0.000 0.271 160 S C -0.664 174.070 174.600 0.223 0.000 1.134 160 S CA -0.957 57.408 58.200 0.275 0.000 0.897 160 S CB 1.572 65.019 63.200 0.411 0.000 1.094 160 S HN 0.428 nan 8.310 nan 0.000 0.473 161 V N -0.016 119.953 119.914 0.092 0.000 2.769 161 V HA 0.789 4.909 4.120 -0.000 0.000 0.312 161 V C -0.738 175.356 176.094 0.000 0.000 1.061 161 V CA -1.010 61.327 62.300 0.063 0.000 0.931 161 V CB 1.834 33.659 31.823 0.004 0.000 1.010 161 V HN 0.899 nan 8.190 nan 0.000 0.433 162 M N 4.898 124.530 119.600 0.053 0.000 2.006 162 M HA 0.491 4.971 4.480 -0.000 0.000 0.314 162 M C -2.820 173.496 176.300 0.026 0.000 0.926 162 M CA -2.612 52.704 55.300 0.026 0.000 0.906 162 M CB 1.055 33.719 32.600 0.107 0.000 1.422 162 M HN 0.502 nan 8.290 nan 0.000 0.397 163 P HA 0.131 nan 4.420 nan 0.000 0.272 163 P C 0.302 177.598 177.300 -0.006 0.000 1.223 163 P CA 0.021 63.107 63.100 -0.024 0.000 0.784 163 P CB 0.938 32.609 31.700 -0.048 0.000 0.923 164 T N 1.244 115.791 114.554 -0.011 0.000 2.801 164 T HA 0.106 4.456 4.350 -0.000 0.000 0.324 164 T C 0.589 175.265 174.700 -0.041 0.000 1.088 164 T CA -0.542 61.536 62.100 -0.036 0.000 0.975 164 T CB -0.352 68.477 68.868 -0.066 0.000 1.316 164 T HN 0.306 nan 8.240 nan 0.000 0.533 165 N N 1.819 120.470 118.700 -0.082 0.000 2.412 165 N HA 0.159 4.898 4.740 -0.000 0.000 0.258 165 N C -0.559 175.020 175.510 0.114 0.000 1.236 165 N CA 0.342 53.375 53.050 -0.030 0.000 0.882 165 N CB 0.072 38.525 38.487 -0.057 0.000 1.066 165 N HN 0.401 nan 8.380 nan 0.000 0.465 166 L N 2.214 123.502 121.223 0.108 0.000 2.319 166 L HA 0.591 4.931 4.340 -0.000 0.000 0.267 166 L C -0.581 176.404 176.870 0.191 0.000 1.011 166 L CA -1.125 53.779 54.840 0.107 0.000 0.818 166 L CB 1.258 43.307 42.059 -0.017 0.000 1.316 166 L HN 0.550 nan 8.230 nan 0.000 0.432 167 Y N -0.807 119.465 120.300 -0.047 0.000 2.638 167 Y HA 0.915 5.464 4.550 -0.000 0.000 0.335 167 Y C -0.293 175.429 175.900 -0.297 0.000 1.155 167 Y CA -0.660 57.378 58.100 -0.103 0.000 1.046 167 Y CB 1.569 40.014 38.460 -0.024 0.000 1.303 167 Y HN 0.799 nan 8.280 nan 0.000 0.460 168 G N 0.156 108.826 108.800 -0.217 0.000 2.357 168 G HA2 0.284 4.244 3.960 -0.000 0.000 0.289 168 G HA3 0.284 4.244 3.960 -0.000 0.000 0.289 168 G C -3.445 171.312 174.900 -0.239 0.000 1.302 168 G CA -1.070 43.782 45.100 -0.413 0.000 0.936 168 G HN 0.565 nan 8.290 nan 0.000 0.513 169 P HA 0.190 nan 4.420 nan 0.000 0.266 169 P C 0.170 176.909 177.300 -0.935 0.000 1.186 169 P CA 1.014 63.371 63.100 -1.237 0.000 0.767 169 P CB -0.020 30.895 31.700 -1.309 0.000 0.820 170 H N -2.614 115.659 119.070 -1.329 0.000 3.237 170 H HA -0.176 4.380 4.556 -0.000 0.000 0.231 170 H C 0.384 175.577 175.328 -0.226 0.000 1.148 170 H CA 0.735 56.502 56.048 -0.468 0.000 1.155 170 H CB -1.497 28.088 29.762 -0.294 0.000 1.210 170 H HN 0.500 nan 8.280 nan 0.000 0.317 171 D N 1.352 121.626 120.400 -0.211 0.000 2.398 171 D HA 0.098 4.738 4.640 -0.000 0.000 0.247 171 D C 0.680 176.750 176.300 -0.383 0.000 1.227 171 D CA -0.236 53.531 54.000 -0.388 0.000 0.980 171 D CB 0.454 40.827 40.800 -0.712 0.000 1.106 171 D HN 0.389 nan 8.370 nan 0.000 0.493 172 N N 1.163 119.609 118.700 -0.424 0.000 2.521 172 N HA 0.077 4.817 4.740 -0.000 0.000 0.236 172 N C -0.504 174.731 175.510 -0.457 0.000 1.067 172 N CA -0.387 52.461 53.050 -0.337 0.000 0.939 172 N CB 0.001 38.356 38.487 -0.221 0.000 1.201 172 N HN 0.160 nan 8.380 nan 0.000 0.511 173 F N 2.481 122.313 119.950 -0.197 0.000 2.913 173 F HA 0.190 4.717 4.527 -0.000 0.000 0.306 173 F C 0.336 176.034 175.800 -0.169 0.000 1.205 173 F CA -0.422 57.485 58.000 -0.156 0.000 1.359 173 F CB -0.426 38.536 39.000 -0.063 0.000 1.260 173 F HN 0.466 nan 8.300 nan 0.000 0.545 174 H N 0.807 119.944 119.070 0.111 0.000 2.481 174 H HA 0.177 4.732 4.556 -0.000 0.000 0.339 174 H C -1.443 173.898 175.328 0.022 0.000 1.131 174 H CA -2.143 53.950 56.048 0.074 0.000 1.301 174 H CB 1.071 30.864 29.762 0.052 0.000 1.476 174 H HN -0.094 nan 8.280 nan 0.000 0.529 175 P HA -0.101 nan 4.420 nan 0.000 0.233 175 P C 0.938 178.247 177.300 0.016 0.000 1.167 175 P CA 0.835 63.955 63.100 0.034 0.000 0.770 175 P CB 0.303 32.002 31.700 -0.002 0.000 0.837 176 S N -2.410 113.325 115.700 0.058 0.000 2.577 176 S HA 0.057 4.527 4.470 -0.000 0.000 0.219 176 S C 0.902 175.532 174.600 0.050 0.000 0.962 176 S CA -0.494 57.730 58.200 0.040 0.000 0.921 176 S CB -1.050 62.173 63.200 0.039 0.000 0.789 176 S HN -0.067 nan 8.310 nan 0.000 0.497 177 N N 2.887 121.617 118.700 0.051 0.000 2.458 177 N HA 0.040 4.780 4.740 -0.000 0.000 0.258 177 N C 1.063 176.598 175.510 0.042 0.000 1.219 177 N CA 0.753 53.813 53.050 0.017 0.000 0.902 177 N CB 1.279 39.742 38.487 -0.039 0.000 1.076 177 N HN 0.404 nan 8.380 nan 0.000 0.455 178 S N 2.015 117.756 115.700 0.068 0.000 2.562 178 S HA 0.015 4.485 4.470 -0.000 0.000 0.221 178 S C 0.368 175.093 174.600 0.208 0.000 0.975 178 S CA 0.087 58.360 58.200 0.123 0.000 0.918 178 S CB -0.448 62.825 63.200 0.122 0.000 0.772 178 S HN 0.643 nan 8.310 nan 0.000 0.531 179 H N 0.823 119.904 119.070 0.019 0.000 2.878 179 H HA 0.234 4.790 4.556 -0.000 0.000 0.290 179 H C 1.222 176.554 175.328 0.008 0.000 1.065 179 H CA -0.204 55.860 56.048 0.027 0.000 1.477 179 H CB 1.531 31.297 29.762 0.007 0.000 1.484 179 H HN 0.092 nan 8.280 nan 0.000 0.504 180 V N 5.449 125.438 119.914 0.124 0.000 2.407 180 V HA -0.227 3.892 4.120 -0.000 0.000 0.248 180 V C 1.813 177.882 176.094 -0.042 0.000 1.055 180 V CA 1.689 64.015 62.300 0.042 0.000 1.049 180 V CB -0.454 31.406 31.823 0.062 0.000 0.662 180 V HN 0.722 nan 8.190 nan 0.000 0.455 181 I N 1.125 121.639 120.570 -0.093 0.000 2.163 181 I HA -0.079 4.091 4.170 -0.000 0.000 0.240 181 I C 0.086 176.175 176.117 -0.046 0.000 1.081 181 I CA 1.767 62.969 61.300 -0.163 0.000 1.353 181 I CB -1.623 36.199 38.000 -0.296 0.000 1.054 181 I HN 0.363 nan 8.210 nan 0.000 0.407 182 P HA -0.166 nan 4.420 nan 0.000 0.217 182 P C 1.442 178.733 177.300 -0.016 0.000 1.150 182 P CA 1.985 65.020 63.100 -0.108 0.000 0.832 182 P CB -0.006 31.405 31.700 -0.482 0.000 0.787 183 A N 0.626 123.429 122.820 -0.028 0.000 1.865 183 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 183 A C 2.488 180.045 177.584 -0.045 0.000 1.191 183 A CA 1.691 53.713 52.037 -0.026 0.000 0.623 183 A CB -1.652 17.334 19.000 -0.024 0.000 0.826 183 A HN 0.123 nan 8.150 nan 0.000 0.444 184 L N -0.835 120.370 121.223 -0.030 0.000 2.093 184 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 184 L C 2.601 179.529 176.870 0.097 0.000 1.085 184 L CA 0.813 55.663 54.840 0.017 0.000 0.755 184 L CB -0.579 41.544 42.059 0.106 0.000 0.904 184 L HN 0.370 nan 8.230 nan 0.000 0.435 185 L N -0.335 120.914 121.223 0.043 0.000 2.012 185 L HA -0.247 4.092 4.340 -0.000 0.000 0.210 185 L C 2.869 179.708 176.870 -0.053 0.000 1.073 185 L CA 1.240 56.081 54.840 0.002 0.000 0.748 185 L CB -0.382 41.719 42.059 0.070 0.000 0.891 185 L HN 0.214 nan 8.230 nan 0.000 0.431 186 R N 0.270 120.722 120.500 -0.080 0.000 2.075 186 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 186 R C 2.318 178.603 176.300 -0.025 0.000 1.126 186 R CA 1.410 57.440 56.100 -0.117 0.000 0.963 186 R CB -0.235 30.035 30.300 -0.049 0.000 0.858 186 R HN 0.182 nan 8.270 nan 0.000 0.435 187 R N -1.156 119.276 120.500 -0.114 0.000 2.081 187 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 187 R C 2.063 178.143 176.300 -0.367 0.000 1.131 187 R CA 1.731 57.672 56.100 -0.265 0.000 0.960 187 R CB -0.377 29.663 30.300 -0.434 0.000 0.856 187 R HN 0.214 nan 8.270 nan 0.000 0.436 188 F N -0.720 119.089 119.950 -0.235 0.000 2.206 188 F HA -0.115 4.411 4.527 -0.001 0.000 0.298 188 F C 2.410 178.082 175.800 -0.214 0.000 1.090 188 F CA 1.503 59.287 58.000 -0.360 0.000 1.323 188 F CB -0.588 38.194 39.000 -0.362 0.000 1.028 188 F HN 0.140 nan 8.300 nan 0.000 0.492 189 H N 0.371 119.447 119.070 0.009 0.000 2.290 189 H HA -0.150 4.406 4.556 -0.000 0.000 0.298 189 H C 2.110 177.499 175.328 0.102 0.000 1.087 189 H CA 2.298 58.416 56.048 0.117 0.000 1.291 189 H CB 0.002 29.908 29.762 0.241 0.000 1.369 189 H HN 0.024 nan 8.280 nan 0.000 0.492 190 E N 0.401 120.629 120.200 0.046 0.000 2.072 190 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 190 E C 2.504 179.064 176.600 -0.067 0.000 0.985 190 E CA 0.927 57.320 56.400 -0.012 0.000 0.801 190 E CB -0.748 28.978 29.700 0.043 0.000 0.750 190 E HN 0.632 nan 8.360 nan 0.000 0.452 191 A N 1.004 123.751 122.820 -0.122 0.000 1.908 191 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 191 A C 2.463 180.109 177.584 0.103 0.000 1.181 191 A CA 2.277 54.252 52.037 -0.104 0.000 0.627 191 A CB -0.974 17.786 19.000 -0.400 0.000 0.818 191 A HN 0.266 nan 8.150 nan 0.000 0.445 192 T N 0.078 114.688 114.554 0.093 0.000 2.777 192 T HA 0.055 4.404 4.350 -0.000 0.000 0.266 192 T C 2.229 176.960 174.700 0.052 0.000 1.040 192 T CA 1.426 63.645 62.100 0.197 0.000 1.141 192 T CB -0.419 68.550 68.868 0.168 0.000 0.868 192 T HN 0.606 nan 8.240 nan 0.000 0.444 193 A N 1.652 124.435 122.820 -0.062 0.000 1.858 193 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 193 A C 2.220 179.799 177.584 -0.007 0.000 1.190 193 A CA 1.476 53.478 52.037 -0.059 0.000 0.617 193 A CB -0.717 18.219 19.000 -0.107 0.000 0.827 193 A HN 0.534 nan 8.150 nan 0.000 0.443 194 Q N -0.776 119.026 119.800 0.004 0.000 2.437 194 Q HA 0.005 4.344 4.340 -0.000 0.000 0.210 194 Q C 0.735 176.754 176.000 0.033 0.000 0.972 194 Q CA 0.696 56.509 55.803 0.016 0.000 0.903 194 Q CB -0.017 28.727 28.738 0.010 0.000 0.967 194 Q HN 0.600 nan 8.270 nan 0.000 0.486 195 S N -0.600 115.135 115.700 0.058 0.000 3.682 195 S HA -0.222 4.248 4.470 -0.000 0.000 0.354 195 S C -0.032 174.614 174.600 0.076 0.000 1.034 195 S CA -0.034 58.202 58.200 0.061 0.000 1.084 195 S CB -1.344 61.868 63.200 0.019 0.000 0.903 195 S HN 0.551 nan 8.310 nan 0.000 0.470 196 A N 1.607 124.506 122.820 0.132 0.000 2.477 196 A HA 0.532 4.852 4.320 -0.000 0.000 0.246 196 A C -0.310 177.365 177.584 0.152 0.000 1.078 196 A CA -0.523 51.582 52.037 0.114 0.000 0.770 196 A CB 0.171 19.220 19.000 0.080 0.000 1.011 196 A HN 0.457 nan 8.150 nan 0.000 0.494 197 P HA -0.017 nan 4.420 nan 0.000 0.219 197 P C -0.130 177.231 177.300 0.101 0.000 1.150 197 P CA 1.624 64.751 63.100 0.044 0.000 0.814 197 P CB -0.070 31.642 31.700 0.020 0.000 0.787 198 D N -2.727 117.759 120.400 0.144 0.000 2.596 198 D HA 0.386 5.025 4.640 -0.000 0.000 0.262 198 D C -1.302 175.037 176.300 0.065 0.000 1.210 198 D CA -1.132 52.972 54.000 0.173 0.000 0.873 198 D CB 1.143 41.989 40.800 0.076 0.000 1.408 198 D HN -0.290 nan 8.370 nan 0.000 0.441 199 V N 0.196 120.095 119.914 -0.026 0.000 2.588 199 V HA 0.525 4.645 4.120 -0.000 0.000 0.304 199 V C -0.540 175.388 176.094 -0.276 0.000 1.042 199 V CA -0.836 61.272 62.300 -0.321 0.000 0.877 199 V CB 1.874 33.224 31.823 -0.788 0.000 0.996 199 V HN 0.580 nan 8.190 nan 0.000 0.425 200 V N 5.549 125.251 119.914 -0.353 0.000 2.398 200 V HA 0.495 4.615 4.120 -0.000 0.000 0.286 200 V C -0.225 175.544 176.094 -0.542 0.000 1.026 200 V CA -0.506 61.581 62.300 -0.355 0.000 0.868 200 V CB 1.887 33.556 31.823 -0.257 0.000 0.982 200 V HN 0.613 nan 8.190 nan 0.000 0.443 201 V N 4.005 123.587 119.914 -0.553 0.000 2.459 201 V HA 0.389 4.509 4.120 -0.000 0.000 0.295 201 V C -0.309 175.689 176.094 -0.161 0.000 1.029 201 V CA -0.911 61.062 62.300 -0.545 0.000 0.874 201 V CB 1.566 32.896 31.823 -0.821 0.000 0.985 201 V HN 0.891 nan 8.190 nan 0.000 0.438 202 W N 3.389 124.653 121.300 -0.059 0.000 2.193 202 W HA 0.480 5.139 4.660 -0.000 0.000 0.338 202 W C 1.059 177.668 176.519 0.150 0.000 1.310 202 W CA 0.890 58.256 57.345 0.035 0.000 1.243 202 W CB 0.520 29.995 29.460 0.026 0.000 1.165 202 W HN 1.080 nan 8.180 nan 0.000 0.566 203 G N 0.488 109.547 108.800 0.431 0.000 2.655 203 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.680 203 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.680 203 G C 0.443 175.563 174.900 0.368 0.000 1.302 203 G CA -0.265 45.026 45.100 0.319 0.000 0.872 203 G HN 0.876 nan 8.290 nan 0.000 0.540 204 S N -1.141 114.665 115.700 0.176 0.000 2.501 204 S HA 0.414 4.884 4.470 -0.000 0.000 0.220 204 S C 2.289 176.707 174.600 -0.304 0.000 0.997 204 S CA 1.450 59.678 58.200 0.047 0.000 0.919 204 S CB 0.504 63.699 63.200 -0.008 0.000 0.778 204 S HN 2.901 nan 8.310 nan 0.000 0.523 205 G N 1.258 109.841 108.800 -0.361 0.000 2.217 205 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.246 205 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.246 205 G C 1.108 175.802 174.900 -0.344 0.000 0.990 205 G CA 0.973 45.565 45.100 -0.847 0.000 0.627 205 G HN 1.020 nan 8.290 nan 0.000 0.522 206 T N -1.079 113.360 114.554 -0.192 0.000 2.915 206 T HA 0.176 4.526 4.350 -0.000 0.000 0.269 206 T C -0.772 173.899 174.700 -0.048 0.000 1.071 206 T CA 1.025 63.062 62.100 -0.104 0.000 1.132 206 T CB -0.756 68.070 68.868 -0.069 0.000 0.878 206 T HN 0.421 nan 8.240 nan 0.000 0.479 207 P HA 0.245 nan 4.420 nan 0.000 0.268 207 P C -0.390 176.920 177.300 0.017 0.000 1.205 207 P CA 0.099 63.203 63.100 0.008 0.000 0.771 207 P CB 0.329 32.049 31.700 0.033 0.000 0.858 208 M N 3.451 123.055 119.600 0.006 0.000 2.209 208 M HA 0.388 4.868 4.480 -0.000 0.000 0.355 208 M C 0.481 176.768 176.300 -0.021 0.000 1.171 208 M CA -0.143 55.161 55.300 0.006 0.000 1.069 208 M CB 1.115 33.709 32.600 -0.008 0.000 1.622 208 M HN 0.198 nan 8.290 nan 0.000 0.459 209 R N 1.229 121.707 120.500 -0.037 0.000 2.869 209 R HA 0.558 4.898 4.340 -0.000 0.000 0.263 209 R C -1.246 174.806 176.300 -0.415 0.000 1.066 209 R CA -0.831 55.133 56.100 -0.226 0.000 0.960 209 R CB 1.861 32.012 30.300 -0.248 0.000 1.221 209 R HN 0.677 nan 8.270 nan 0.000 0.474 210 E N 0.988 120.751 120.200 -0.728 0.000 2.238 210 E HA 0.556 4.905 4.350 -0.000 0.000 0.267 210 E C -1.412 174.613 176.600 -0.959 0.000 0.887 210 E CA -0.426 55.626 56.400 -0.579 0.000 0.769 210 E CB 1.266 30.793 29.700 -0.288 0.000 1.187 210 E HN 0.263 nan 8.360 nan 0.000 0.416 211 F N 2.999 122.976 119.950 0.043 0.000 2.569 211 F HA 0.489 5.016 4.527 -0.000 0.000 0.312 211 F C -0.809 175.117 175.800 0.209 0.000 1.109 211 F CA -0.856 57.221 58.000 0.128 0.000 0.919 211 F CB 1.678 40.721 39.000 0.072 0.000 1.211 211 F HN 0.313 nan 8.300 nan 0.000 0.446 212 L N 2.958 124.416 121.223 0.393 0.000 2.408 212 L HA 0.475 4.815 4.340 -0.000 0.000 0.268 212 L C -0.678 176.208 176.870 0.027 0.000 0.986 212 L CA -0.405 54.578 54.840 0.238 0.000 0.820 212 L CB 1.363 43.490 42.059 0.114 0.000 1.303 212 L HN 0.648 nan 8.230 nan 0.000 0.411 213 H N 3.209 122.141 119.070 -0.231 0.000 2.732 213 H HA 0.062 4.617 4.556 -0.000 0.000 0.351 213 H C 0.821 175.989 175.328 -0.267 0.000 1.090 213 H CA 0.922 56.581 56.048 -0.648 0.000 1.431 213 H CB 1.906 31.444 29.762 -0.375 0.000 1.447 213 H HN 0.658 nan 8.280 nan 0.000 0.582 214 V N 4.734 124.331 119.914 -0.528 0.000 2.469 214 V HA -0.226 3.894 4.120 -0.000 0.000 0.251 214 V C 1.335 177.426 176.094 -0.004 0.000 1.064 214 V CA 2.322 64.482 62.300 -0.233 0.000 1.066 214 V CB -0.185 31.456 31.823 -0.303 0.000 0.667 214 V HN 0.737 nan 8.190 nan 0.000 0.461 215 D N -0.413 120.148 120.400 0.269 0.000 2.183 215 D HA -0.126 4.514 4.640 -0.000 0.000 0.203 215 D C 1.887 178.306 176.300 0.198 0.000 0.969 215 D CA 1.262 55.393 54.000 0.218 0.000 0.842 215 D CB -0.261 40.669 40.800 0.217 0.000 0.957 215 D HN 0.472 nan 8.370 nan 0.000 0.484 216 D N 0.335 120.896 120.400 0.268 0.000 2.097 216 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 216 D C 2.024 178.439 176.300 0.193 0.000 0.989 216 D CA 0.413 54.646 54.000 0.389 0.000 0.827 216 D CB -0.197 40.900 40.800 0.495 0.000 0.966 216 D HN 0.083 nan 8.370 nan 0.000 0.456 217 M N 1.146 120.786 119.600 0.066 0.000 2.082 217 M HA -0.198 4.281 4.480 -0.000 0.000 0.258 217 M C 2.065 178.288 176.300 -0.128 0.000 1.069 217 M CA 1.635 56.888 55.300 -0.079 0.000 1.102 217 M CB -0.673 31.889 32.600 -0.064 0.000 1.336 217 M HN -0.026 nan 8.290 nan 0.000 0.404 218 A N -0.087 122.696 122.820 -0.062 0.000 1.908 218 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 218 A C 2.367 179.911 177.584 -0.067 0.000 1.181 218 A CA 2.448 54.440 52.037 -0.075 0.000 0.627 218 A CB -1.184 17.780 19.000 -0.060 0.000 0.818 218 A HN 0.677 nan 8.150 nan 0.000 0.445 219 A N -0.343 122.479 122.820 0.003 0.000 1.930 219 A HA 0.220 4.540 4.320 -0.000 0.000 0.217 219 A C 2.479 179.950 177.584 -0.189 0.000 1.175 219 A CA 1.908 53.992 52.037 0.079 0.000 0.627 219 A CB -0.909 18.306 19.000 0.360 0.000 0.815 219 A HN 1.019 nan 8.150 nan 0.000 0.443 220 A N -0.461 121.908 122.820 -0.752 0.000 1.898 220 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 220 A C 2.439 179.741 177.584 -0.470 0.000 1.181 220 A CA 2.001 53.196 52.037 -1.403 0.000 0.620 220 A CB -0.841 17.093 19.000 -1.778 0.000 0.819 220 A HN 0.443 nan 8.150 nan 0.000 0.442 221 S N -0.049 115.497 115.700 -0.257 0.000 2.356 221 S HA -0.131 4.338 4.470 -0.000 0.000 0.223 221 S C 1.812 176.485 174.600 0.122 0.000 1.032 221 S CA 1.550 59.728 58.200 -0.036 0.000 1.005 221 S CB -0.510 62.700 63.200 0.017 0.000 0.867 221 S HN 0.535 nan 8.310 nan 0.000 0.449 222 I N 0.737 121.375 120.570 0.112 0.000 2.226 222 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 222 I C 2.440 178.651 176.117 0.156 0.000 1.100 222 I CA 1.662 63.079 61.300 0.195 0.000 1.374 222 I CB -0.430 37.629 38.000 0.098 0.000 1.057 222 I HN 0.351 nan 8.210 nan 0.000 0.413 223 H N 0.500 119.581 119.070 0.019 0.000 2.319 223 H HA -0.171 4.385 4.556 -0.000 0.000 0.297 223 H C 2.153 177.518 175.328 0.062 0.000 1.097 223 H CA 2.205 58.289 56.048 0.060 0.000 1.285 223 H CB -0.013 29.792 29.762 0.070 0.000 1.368 223 H HN 0.059 nan 8.280 nan 0.000 0.495 224 V N 0.328 120.330 119.914 0.147 0.000 2.427 224 V HA -0.248 3.871 4.120 -0.000 0.000 0.248 224 V C 2.537 178.637 176.094 0.011 0.000 1.051 224 V CA 1.755 64.128 62.300 0.121 0.000 1.048 224 V CB -0.580 31.319 31.823 0.127 0.000 0.666 224 V HN 0.502 nan 8.190 nan 0.000 0.456 225 M N 0.657 120.247 119.600 -0.017 0.000 2.149 225 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 225 M C 1.792 178.038 176.300 -0.091 0.000 1.064 225 M CA 1.892 57.121 55.300 -0.118 0.000 1.102 225 M CB -0.512 31.991 32.600 -0.162 0.000 1.369 225 M HN 0.374 nan 8.290 nan 0.000 0.408 226 E N -0.271 119.906 120.200 -0.039 0.000 2.474 226 E HA 0.153 4.502 4.350 -0.000 0.000 0.194 226 E C 0.013 176.582 176.600 -0.052 0.000 1.041 226 E CA -0.322 56.057 56.400 -0.036 0.000 0.874 226 E CB -0.025 29.677 29.700 0.004 0.000 0.914 226 E HN 0.437 nan 8.360 nan 0.000 0.498 227 L N 1.780 122.962 121.223 -0.069 0.000 2.543 227 L HA -0.019 4.321 4.340 -0.000 0.000 0.285 227 L C 0.640 177.539 176.870 0.048 0.000 1.236 227 L CA -0.451 54.378 54.840 -0.019 0.000 0.871 227 L CB 0.187 42.289 42.059 0.072 0.000 1.121 227 L HN 0.083 nan 8.230 nan 0.000 0.501 228 A N 1.655 124.516 122.820 0.069 0.000 2.561 228 A HA -0.112 4.207 4.320 -0.000 0.000 0.234 228 A C 1.073 178.769 177.584 0.187 0.000 1.055 228 A CA 0.084 52.184 52.037 0.105 0.000 0.756 228 A CB -0.025 19.027 19.000 0.087 0.000 0.986 228 A HN 0.898 nan 8.150 nan 0.000 0.505 229 H N 0.687 119.803 119.070 0.076 0.000 2.387 229 H HA -0.140 4.415 4.556 -0.000 0.000 0.299 229 H C 1.729 177.177 175.328 0.199 0.000 1.099 229 H CA 2.396 58.522 56.048 0.131 0.000 1.315 229 H CB 0.139 29.942 29.762 0.067 0.000 1.380 229 H HN 0.875 nan 8.280 nan 0.000 0.513 230 E N -0.515 119.744 120.200 0.098 0.000 2.153 230 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 230 E C 2.172 178.792 176.600 0.034 0.000 0.988 230 E CA 1.132 57.541 56.400 0.014 0.000 0.811 230 E CB 0.141 29.864 29.700 0.037 0.000 0.746 230 E HN 0.362 nan 8.360 nan 0.000 0.466 231 V N -0.012 119.957 119.914 0.092 0.000 2.323 231 V HA -0.209 3.911 4.120 -0.000 0.000 0.244 231 V C 1.851 178.019 176.094 0.123 0.000 1.041 231 V CA 1.795 64.151 62.300 0.095 0.000 1.025 231 V CB -0.612 31.277 31.823 0.111 0.000 0.656 231 V HN 0.500 nan 8.190 nan 0.000 0.451 232 W N 0.699 121.997 121.300 -0.004 0.000 2.335 232 W HA -0.194 4.466 4.660 -0.000 0.000 0.311 232 W C 2.157 178.650 176.519 -0.043 0.000 1.213 232 W CA 1.809 59.156 57.345 0.004 0.000 1.274 232 W CB -0.334 29.157 29.460 0.052 0.000 1.148 232 W HN 0.148 nan 8.180 nan 0.000 0.498 233 L N 0.563 121.809 121.223 0.039 0.000 2.079 233 L HA -0.255 4.084 4.340 -0.000 0.000 0.210 233 L C 2.322 179.055 176.870 -0.228 0.000 1.081 233 L CA 1.987 56.701 54.840 -0.211 0.000 0.752 233 L CB -1.047 40.908 42.059 -0.174 0.000 0.896 233 L HN 0.110 nan 8.230 nan 0.000 0.433 234 E N -0.218 119.903 120.200 -0.131 0.000 2.268 234 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 234 E C 1.003 177.523 176.600 -0.134 0.000 0.995 234 E CA 0.707 57.046 56.400 -0.102 0.000 0.836 234 E CB -0.116 29.558 29.700 -0.043 0.000 0.763 234 E HN 0.550 nan 8.360 nan 0.000 0.491 235 N N 0.655 119.237 118.700 -0.196 0.000 2.200 235 N HA 0.036 4.776 4.740 -0.000 0.000 0.224 235 N C 0.016 175.343 175.510 -0.306 0.000 1.179 235 N CA 0.406 53.342 53.050 -0.189 0.000 0.877 235 N CB 1.197 39.613 38.487 -0.119 0.000 1.072 235 N HN 0.162 nan 8.380 nan 0.000 0.519 236 T N -2.112 112.180 114.554 -0.436 0.000 2.618 236 T HA 0.618 4.968 4.350 -0.000 0.000 0.286 236 T C -1.235 173.242 174.700 -0.372 0.000 1.027 236 T CA -0.607 61.189 62.100 -0.506 0.000 1.063 236 T CB 2.356 70.635 68.868 -0.982 0.000 1.440 236 T HN -0.208 nan 8.240 nan 0.000 0.505 237 Q N 0.066 119.678 119.800 -0.313 0.000 2.340 237 Q HA 0.476 4.816 4.340 -0.000 0.000 0.276 237 Q C -2.430 173.499 176.000 -0.119 0.000 1.048 237 Q CA -1.782 53.917 55.803 -0.173 0.000 0.832 237 Q CB 2.400 31.076 28.738 -0.103 0.000 1.373 237 Q HN 0.307 nan 8.270 nan 0.000 0.409 238 P HA -0.145 nan 4.420 nan 0.000 0.216 238 P C 0.376 177.710 177.300 0.056 0.000 1.153 238 P CA 1.652 64.767 63.100 0.024 0.000 0.858 238 P CB 0.225 31.943 31.700 0.031 0.000 0.789 239 M N -2.162 117.457 119.600 0.032 0.000 2.419 239 M HA 0.182 4.662 4.480 -0.000 0.000 0.252 239 M C 0.255 176.598 176.300 0.071 0.000 1.143 239 M CA 0.095 55.428 55.300 0.055 0.000 0.985 239 M CB 0.407 33.027 32.600 0.033 0.000 1.489 239 M HN -0.149 nan 8.290 nan 0.000 0.484 240 L N 0.339 121.591 121.223 0.050 0.000 2.574 240 L HA 0.259 4.598 4.340 -0.000 0.000 0.258 240 L C 0.936 177.795 176.870 -0.018 0.000 1.520 240 L CA 0.092 54.967 54.840 0.058 0.000 0.775 240 L CB 0.516 42.583 42.059 0.012 0.000 1.028 240 L HN 0.086 nan 8.230 nan 0.000 0.516 241 S N -1.731 114.029 115.700 0.100 0.000 2.517 241 S HA 0.082 4.552 4.470 -0.000 0.000 0.214 241 S C 0.769 175.456 174.600 0.146 0.000 0.991 241 S CA 0.275 58.506 58.200 0.052 0.000 0.906 241 S CB -0.575 62.798 63.200 0.288 0.000 0.789 241 S HN 0.710 nan 8.310 nan 0.000 0.513 242 H N 0.395 119.556 119.070 0.151 0.000 2.757 242 H HA 0.643 5.199 4.556 -0.001 0.000 0.370 242 H C -0.514 174.892 175.328 0.129 0.000 1.172 242 H CA -0.659 55.494 56.048 0.174 0.000 1.426 242 H CB 0.309 30.155 29.762 0.140 0.000 1.438 242 H HN 0.208 nan 8.280 nan 0.000 0.612 243 I N 2.302 122.967 120.570 0.158 0.000 2.447 243 I HA 0.135 4.305 4.170 -0.000 0.000 0.287 243 I C -0.568 175.613 176.117 0.107 0.000 1.023 243 I CA -1.029 60.309 61.300 0.065 0.000 1.083 243 I CB 1.571 39.639 38.000 0.114 0.000 1.245 243 I HN 0.673 nan 8.210 nan 0.000 0.434 244 N N 5.142 123.890 118.700 0.081 0.000 2.492 244 N HA 0.214 4.954 4.740 -0.000 0.000 0.262 244 N C -0.769 174.753 175.510 0.021 0.000 1.202 244 N CA 0.057 53.160 53.050 0.089 0.000 0.926 244 N CB 1.482 39.997 38.487 0.047 0.000 1.078 244 N HN 0.186 nan 8.380 nan 0.000 0.454 245 V N 0.800 120.721 119.914 0.012 0.000 2.444 245 V HA 0.874 4.994 4.120 -0.000 0.000 0.294 245 V C 0.684 176.782 176.094 0.008 0.000 1.022 245 V CA -0.505 61.782 62.300 -0.022 0.000 0.850 245 V CB 1.209 32.974 31.823 -0.097 0.000 0.992 245 V HN 0.876 nan 8.190 nan 0.000 0.426 246 G N 2.705 111.539 108.800 0.056 0.000 2.427 246 G HA2 0.417 4.377 3.960 -0.000 0.000 0.306 246 G HA3 0.417 4.377 3.960 -0.000 0.000 0.306 246 G C 0.400 175.337 174.900 0.062 0.000 1.280 246 G CA 0.403 45.526 45.100 0.039 0.000 0.837 246 G HN 0.668 nan 8.290 nan 0.000 0.482 247 T N -3.109 111.402 114.554 -0.072 0.000 3.044 247 T HA 0.381 4.731 4.350 -0.000 0.000 0.255 247 T C 2.072 176.793 174.700 0.035 0.000 1.073 247 T CA 1.514 63.507 62.100 -0.178 0.000 1.125 247 T CB 0.086 68.720 68.868 -0.391 0.000 0.908 247 T HN 2.617 nan 8.240 nan 0.000 0.480 248 G N 0.771 109.559 108.800 -0.021 0.000 2.155 248 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.257 248 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.257 248 G C 0.042 174.954 174.900 0.020 0.000 0.983 248 G CA 0.240 45.333 45.100 -0.011 0.000 0.676 248 G HN 0.794 nan 8.290 nan 0.000 0.528 249 V N 1.176 121.100 119.914 0.017 0.000 2.540 249 V HA 0.413 4.532 4.120 -0.000 0.000 0.302 249 V C -0.102 175.997 176.094 0.009 0.000 1.035 249 V CA -1.192 61.129 62.300 0.035 0.000 0.873 249 V CB 1.852 33.725 31.823 0.083 0.000 0.992 249 V HN 0.268 nan 8.190 nan 0.000 0.428 250 D N 2.028 122.434 120.400 0.009 0.000 2.313 250 D HA 0.370 5.010 4.640 -0.000 0.000 0.247 250 D C -0.609 175.717 176.300 0.043 0.000 1.094 250 D CA 0.080 54.080 54.000 0.000 0.000 0.925 250 D CB 2.037 42.838 40.800 0.001 0.000 1.188 250 D HN 0.621 nan 8.370 nan 0.000 0.430 251 C N 1.576 120.917 119.300 0.069 0.000 2.608 251 C HA 0.377 4.837 4.460 -0.000 0.000 0.325 251 C C 0.308 175.370 174.990 0.119 0.000 1.147 251 C CA -0.502 58.585 59.018 0.115 0.000 1.359 251 C CB 0.673 28.549 27.740 0.227 0.000 1.912 251 C HN 0.755 nan 8.230 nan 0.000 0.466 252 T N 4.139 118.734 114.554 0.069 0.000 2.926 252 T HA 0.215 4.564 4.350 -0.000 0.000 0.307 252 T C 1.470 176.217 174.700 0.079 0.000 1.059 252 T CA -0.474 61.651 62.100 0.042 0.000 1.122 252 T CB 0.473 69.326 68.868 -0.024 0.000 0.972 252 T HN 0.539 nan 8.240 nan 0.000 0.545 253 I N 0.899 121.517 120.570 0.081 0.000 2.361 253 I HA -0.101 4.069 4.170 -0.000 0.000 0.251 253 I C 2.622 178.816 176.117 0.127 0.000 1.133 253 I CA 1.290 62.674 61.300 0.141 0.000 1.413 253 I CB -1.341 36.783 38.000 0.206 0.000 1.073 253 I HN 0.752 nan 8.210 nan 0.000 0.424 254 R N 1.649 122.082 120.500 -0.113 0.000 2.080 254 R HA -0.221 4.119 4.340 -0.000 0.000 0.236 254 R C 2.225 178.546 176.300 0.036 0.000 1.137 254 R CA 2.077 58.091 56.100 -0.144 0.000 0.943 254 R CB -0.602 29.501 30.300 -0.328 0.000 0.846 254 R HN 0.421 nan 8.270 nan 0.000 0.431 255 E N -0.504 119.699 120.200 0.004 0.000 2.077 255 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 255 E C 1.845 178.444 176.600 -0.001 0.000 0.989 255 E CA 1.253 57.659 56.400 0.010 0.000 0.800 255 E CB -0.182 29.526 29.700 0.013 0.000 0.746 255 E HN 0.302 nan 8.360 nan 0.000 0.452 256 L N 0.775 121.999 121.223 0.002 0.000 2.012 256 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 256 L C 2.245 179.064 176.870 -0.084 0.000 1.073 256 L CA 2.359 57.149 54.840 -0.084 0.000 0.748 256 L CB -0.775 41.199 42.059 -0.143 0.000 0.891 256 L HN 0.179 nan 8.230 nan 0.000 0.431 257 A N -1.452 121.391 122.820 0.039 0.000 1.930 257 A HA -0.180 4.139 4.320 -0.000 0.000 0.217 257 A C 2.131 179.638 177.584 -0.129 0.000 1.175 257 A CA 1.409 53.470 52.037 0.039 0.000 0.627 257 A CB -0.489 18.673 19.000 0.270 0.000 0.815 257 A HN 0.607 nan 8.150 nan 0.000 0.443 258 Q N -0.426 119.360 119.800 -0.023 0.000 2.167 258 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 258 Q C 2.127 178.036 176.000 -0.151 0.000 0.970 258 Q CA 1.847 57.602 55.803 -0.079 0.000 0.855 258 Q CB -0.872 27.867 28.738 0.001 0.000 0.911 258 Q HN 0.674 nan 8.270 nan 0.000 0.438 259 T N 1.787 116.263 114.554 -0.130 0.000 2.737 259 T HA -0.063 4.286 4.350 -0.000 0.000 0.265 259 T C 2.070 176.644 174.700 -0.210 0.000 1.038 259 T CA 0.871 62.890 62.100 -0.135 0.000 1.144 259 T CB -0.220 68.588 68.868 -0.100 0.000 0.866 259 T HN 0.183 nan 8.240 nan 0.000 0.434 260 I N 1.490 121.891 120.570 -0.282 0.000 2.163 260 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 260 I C 2.948 178.743 176.117 -0.538 0.000 1.085 260 I CA 1.241 62.323 61.300 -0.362 0.000 1.347 260 I CB -0.541 37.268 38.000 -0.317 0.000 1.044 260 I HN 0.209 nan 8.210 nan 0.000 0.408 261 A N 0.705 123.048 122.820 -0.795 0.000 1.908 261 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 261 A C 2.399 179.812 177.584 -0.286 0.000 1.181 261 A CA 2.205 53.790 52.037 -0.754 0.000 0.627 261 A CB -0.589 18.025 19.000 -0.643 0.000 0.818 261 A HN 0.414 nan 8.150 nan 0.000 0.445 262 K N -0.403 119.866 120.400 -0.218 0.000 2.026 262 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 262 K C 1.822 178.363 176.600 -0.099 0.000 1.048 262 K CA 1.596 57.816 56.287 -0.111 0.000 0.929 262 K CB -0.318 32.134 32.500 -0.081 0.000 0.713 262 K HN 0.195 nan 8.250 nan 0.000 0.439 263 V N 1.486 121.318 119.914 -0.136 0.000 2.332 263 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 263 V C 2.287 178.291 176.094 -0.150 0.000 1.055 263 V CA 1.932 64.172 62.300 -0.100 0.000 1.038 263 V CB -0.176 31.583 31.823 -0.108 0.000 0.651 263 V HN 0.493 nan 8.190 nan 0.000 0.450 264 V N -1.460 118.268 119.914 -0.310 0.000 3.306 264 V HA 0.412 4.531 4.120 -0.000 0.000 0.264 264 V C 1.533 177.604 176.094 -0.038 0.000 1.149 264 V CA 0.969 63.037 62.300 -0.387 0.000 1.143 264 V CB -0.588 30.920 31.823 -0.525 0.000 0.767 264 V HN 0.827 nan 8.190 nan 0.000 0.476 265 G N -0.679 108.114 108.800 -0.010 0.000 2.149 265 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.235 265 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.235 265 G C -0.217 174.740 174.900 0.095 0.000 1.018 265 G CA 0.283 45.411 45.100 0.047 0.000 0.728 265 G HN 0.933 nan 8.290 nan 0.000 0.508 266 Y N 0.928 121.195 120.300 -0.057 0.000 2.425 266 Y HA 0.486 5.036 4.550 -0.000 0.000 0.331 266 Y C 1.318 177.210 175.900 -0.015 0.000 1.157 266 Y CA -0.015 58.080 58.100 -0.009 0.000 1.372 266 Y CB 0.740 39.223 38.460 0.040 0.000 1.253 266 Y HN 0.096 nan 8.280 nan 0.000 0.536 267 K N 4.031 124.162 120.400 -0.448 0.000 2.374 267 K HA 0.237 4.556 4.320 -0.000 0.000 0.202 267 K C 0.747 176.974 176.600 -0.622 0.000 1.040 267 K CA 0.199 56.243 56.287 -0.405 0.000 1.085 267 K CB 0.713 33.091 32.500 -0.205 0.000 0.873 267 K HN 0.874 nan 8.250 nan 0.000 0.539 268 G N 0.981 108.899 108.800 -1.469 0.000 2.509 268 G HA2 0.260 4.220 3.960 -0.000 0.000 0.269 268 G HA3 0.260 4.220 3.960 -0.000 0.000 0.269 268 G C -0.500 174.190 174.900 -0.350 0.000 1.416 268 G CA -0.555 44.024 45.100 -0.868 0.000 1.052 268 G HN 0.076 nan 8.290 nan 0.000 0.542 269 R N -1.077 119.449 120.500 0.044 0.000 2.407 269 R HA 0.440 4.780 4.340 -0.000 0.000 0.303 269 R C -0.914 175.577 176.300 0.317 0.000 0.981 269 R CA -0.618 55.577 56.100 0.157 0.000 0.905 269 R CB 2.078 32.431 30.300 0.089 0.000 1.099 269 R HN 0.198 nan 8.270 nan 0.000 0.459 270 V N 3.979 124.060 119.914 0.278 0.000 2.488 270 V HA 0.192 4.312 4.120 -0.000 0.000 0.277 270 V C 0.063 176.235 176.094 0.129 0.000 1.046 270 V CA -0.283 62.163 62.300 0.242 0.000 0.986 270 V CB 1.391 33.356 31.823 0.237 0.000 0.989 270 V HN 0.438 nan 8.190 nan 0.000 0.475 271 V N 5.758 125.666 119.914 -0.010 0.000 2.588 271 V HA 0.520 4.639 4.120 -0.000 0.000 0.304 271 V C -0.773 175.224 176.094 -0.161 0.000 1.042 271 V CA -0.586 61.721 62.300 0.012 0.000 0.877 271 V CB 1.911 33.742 31.823 0.013 0.000 0.996 271 V HN 0.658 nan 8.190 nan 0.000 0.425 272 F N 2.469 122.467 119.950 0.080 0.000 2.427 272 F HA 0.447 4.974 4.527 -0.000 0.000 0.346 272 F C 0.270 176.142 175.800 0.121 0.000 1.120 272 F CA -0.500 57.559 58.000 0.097 0.000 1.033 272 F CB 1.582 40.634 39.000 0.086 0.000 1.126 272 F HN 0.436 nan 8.300 nan 0.000 0.462 273 D N 3.315 123.898 120.400 0.304 0.000 2.485 273 D HA 0.304 4.943 4.640 -0.000 0.000 0.221 273 D C 0.653 177.102 176.300 0.250 0.000 1.112 273 D CA -0.101 54.068 54.000 0.281 0.000 0.911 273 D CB 1.347 42.383 40.800 0.394 0.000 1.019 273 D HN 0.615 nan 8.370 nan 0.000 0.516 274 A N 2.613 125.546 122.820 0.189 0.000 2.239 274 A HA -0.075 4.245 4.320 -0.000 0.000 0.209 274 A C 1.922 179.549 177.584 0.072 0.000 1.171 274 A CA 0.960 53.077 52.037 0.133 0.000 0.768 274 A CB -0.332 18.730 19.000 0.103 0.000 0.790 274 A HN 0.516 nan 8.150 nan 0.000 0.478 275 S N -1.105 114.627 115.700 0.052 0.000 2.561 275 S HA 0.088 4.558 4.470 -0.000 0.000 0.225 275 S C 0.632 175.199 174.600 -0.055 0.000 0.977 275 S CA 0.268 58.465 58.200 -0.005 0.000 0.926 275 S CB -0.073 63.116 63.200 -0.019 0.000 0.769 275 S HN 0.324 nan 8.310 nan 0.000 0.533 276 K N 2.798 123.167 120.400 -0.051 0.000 2.098 276 K HA 0.539 4.858 4.320 -0.000 0.000 0.258 276 K C -2.652 173.937 176.600 -0.019 0.000 0.973 276 K CA -2.406 53.812 56.287 -0.116 0.000 0.898 276 K CB 0.549 32.916 32.500 -0.223 0.000 1.057 276 K HN 0.103 nan 8.250 nan 0.000 0.447 277 P HA 0.168 nan 4.420 nan 0.000 0.277 277 P C -0.924 176.401 177.300 0.042 0.000 1.240 277 P CA -0.332 62.769 63.100 0.002 0.000 0.798 277 P CB 0.786 32.477 31.700 -0.015 0.000 0.979 278 D N 0.297 120.722 120.400 0.043 0.000 2.294 278 D HA 0.341 4.981 4.640 -0.000 0.000 0.250 278 D C 1.102 177.426 176.300 0.041 0.000 1.058 278 D CA -0.088 53.946 54.000 0.056 0.000 0.950 278 D CB 1.333 42.159 40.800 0.043 0.000 1.158 278 D HN 0.380 nan 8.370 nan 0.000 0.453 279 G N -0.295 108.534 108.800 0.048 0.000 2.514 279 G HA2 0.279 4.239 3.960 -0.000 0.000 0.245 279 G HA3 0.279 4.239 3.960 -0.000 0.000 0.245 279 G C 0.148 175.060 174.900 0.020 0.000 1.488 279 G CA -0.220 44.899 45.100 0.033 0.000 1.063 279 G HN 0.492 nan 8.290 nan 0.000 0.557 280 T N -1.257 113.304 114.554 0.012 0.000 2.802 280 T HA 0.268 4.618 4.350 -0.000 0.000 0.305 280 T C -1.557 173.144 174.700 0.001 0.000 1.053 280 T CA -0.680 61.422 62.100 0.003 0.000 1.058 280 T CB 1.324 70.191 68.868 -0.003 0.000 0.988 280 T HN 0.173 nan 8.240 nan 0.000 0.539 281 P HA 0.136 nan 4.420 nan 0.000 0.225 281 P C 0.372 177.665 177.300 -0.012 0.000 1.156 281 P CA 0.744 63.840 63.100 -0.006 0.000 0.787 281 P CB 0.227 31.921 31.700 -0.009 0.000 0.802 282 R N -0.701 119.788 120.500 -0.019 0.000 2.561 282 R HA 0.488 4.827 4.340 -0.000 0.000 0.266 282 R C -1.529 174.745 176.300 -0.043 0.000 1.091 282 R CA -0.671 55.411 56.100 -0.031 0.000 0.927 282 R CB 1.551 31.833 30.300 -0.030 0.000 1.240 282 R HN -0.297 nan 8.270 nan 0.000 0.449 283 K N 5.832 126.194 120.400 -0.063 0.000 2.619 283 K HA 0.455 4.774 4.320 -0.000 0.000 0.251 283 K C -1.878 174.653 176.600 -0.114 0.000 0.987 283 K CA -0.678 55.562 56.287 -0.080 0.000 0.844 283 K CB 1.105 33.564 32.500 -0.069 0.000 1.237 283 K HN 0.573 nan 8.250 nan 0.000 0.447 284 L N 1.467 122.621 121.223 -0.115 0.000 2.710 284 L HA 0.551 4.891 4.340 -0.000 0.000 0.260 284 L C -1.737 175.052 176.870 -0.135 0.000 0.993 284 L CA -1.287 53.476 54.840 -0.129 0.000 0.877 284 L CB 1.270 43.261 42.059 -0.113 0.000 1.461 284 L HN 0.405 nan 8.230 nan 0.000 0.413 285 L N 1.299 122.447 121.223 -0.125 0.000 2.395 285 L HA 0.372 4.712 4.340 -0.000 0.000 0.269 285 L C -0.202 176.591 176.870 -0.128 0.000 1.133 285 L CA -0.225 54.532 54.840 -0.139 0.000 0.812 285 L CB 0.871 42.882 42.059 -0.080 0.000 1.125 285 L HN 0.640 nan 8.230 nan 0.000 0.452 286 D N 1.854 122.167 120.400 -0.145 0.000 2.316 286 D HA 0.170 4.809 4.640 -0.000 0.000 0.245 286 D C 0.237 176.452 176.300 -0.142 0.000 1.171 286 D CA -0.266 53.659 54.000 -0.126 0.000 0.856 286 D CB 1.709 42.439 40.800 -0.117 0.000 1.090 286 D HN 0.285 nan 8.370 nan 0.000 0.476 287 V N 1.659 121.451 119.914 -0.203 0.000 3.043 287 V HA 0.165 4.285 4.120 -0.000 0.000 0.357 287 V C 1.472 177.318 176.094 -0.414 0.000 1.372 287 V CA -0.331 61.787 62.300 -0.303 0.000 1.214 287 V CB -0.128 31.472 31.823 -0.372 0.000 1.224 287 V HN 0.383 nan 8.190 nan 0.000 0.507 288 T N 0.579 115.002 114.554 -0.218 0.000 2.759 288 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 288 T C 2.011 176.665 174.700 -0.077 0.000 1.042 288 T CA 2.192 64.224 62.100 -0.112 0.000 1.140 288 T CB -0.209 68.630 68.868 -0.048 0.000 0.864 288 T HN 0.540 nan 8.240 nan 0.000 0.455 289 R N 0.073 120.521 120.500 -0.087 0.000 2.073 289 R HA -0.021 4.319 4.340 -0.000 0.000 0.234 289 R C 2.415 178.705 176.300 -0.017 0.000 1.134 289 R CA 1.089 57.156 56.100 -0.055 0.000 0.952 289 R CB -0.620 29.631 30.300 -0.080 0.000 0.850 289 R HN 0.244 nan 8.270 nan 0.000 0.433 290 L N 0.486 121.688 121.223 -0.036 0.000 2.046 290 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 290 L C 2.036 178.951 176.870 0.076 0.000 1.077 290 L CA 1.954 56.821 54.840 0.045 0.000 0.747 290 L CB -0.639 41.443 42.059 0.039 0.000 0.896 290 L HN 0.181 nan 8.230 nan 0.000 0.432 291 H N -0.270 118.698 119.070 -0.169 0.000 2.353 291 H HA -0.124 4.432 4.556 -0.000 0.000 0.300 291 H C 2.252 177.505 175.328 -0.124 0.000 1.090 291 H CA 1.709 57.486 56.048 -0.452 0.000 1.327 291 H CB -0.353 29.114 29.762 -0.493 0.000 1.383 291 H HN 0.541 nan 8.280 nan 0.000 0.508 292 Q N -0.119 119.747 119.800 0.110 0.000 2.226 292 Q HA -0.051 4.288 4.340 -0.000 0.000 0.204 292 Q C 1.779 177.859 176.000 0.132 0.000 0.975 292 Q CA 0.635 56.505 55.803 0.112 0.000 0.866 292 Q CB 0.049 28.827 28.738 0.066 0.000 0.915 292 Q HN 0.405 nan 8.270 nan 0.000 0.440 293 L N -0.771 120.545 121.223 0.154 0.000 2.591 293 L HA 0.133 4.473 4.340 -0.000 0.000 0.228 293 L C 0.887 177.980 176.870 0.371 0.000 1.133 293 L CA 0.303 55.285 54.840 0.237 0.000 0.880 293 L CB 0.173 42.385 42.059 0.256 0.000 1.033 293 L HN 0.377 nan 8.230 nan 0.000 0.450 294 G N -0.894 108.070 108.800 0.273 0.000 2.130 294 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.216 294 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.216 294 G C -0.511 174.488 174.900 0.165 0.000 0.999 294 G CA -0.266 45.006 45.100 0.288 0.000 0.686 294 G HN 0.333 nan 8.290 nan 0.000 0.515 295 W N 0.269 121.458 121.300 -0.185 0.000 2.656 295 W HA 0.763 5.423 4.660 -0.001 0.000 0.327 295 W C -1.056 175.347 176.519 -0.192 0.000 1.041 295 W CA -1.265 55.901 57.345 -0.299 0.000 1.229 295 W CB 1.125 30.251 29.460 -0.557 0.000 1.397 295 W HN 0.067 nan 8.180 nan 0.000 0.479 296 Y N 5.239 125.004 120.300 -0.892 0.000 2.442 296 Y HA 0.213 4.763 4.550 -0.000 0.000 0.344 296 Y C 0.737 175.798 175.900 -1.398 0.000 0.976 296 Y CA -1.160 56.460 58.100 -0.800 0.000 1.040 296 Y CB 1.296 39.390 38.460 -0.610 0.000 1.228 296 Y HN 0.419 nan 8.280 nan 0.000 0.451 297 H N 1.143 119.752 119.070 -0.767 0.000 2.771 297 H HA 0.188 4.743 4.556 -0.000 0.000 0.364 297 H C -0.504 174.662 175.328 -0.271 0.000 1.133 297 H CA 0.219 55.947 56.048 -0.534 0.000 1.423 297 H CB 1.178 30.978 29.762 0.063 0.000 1.425 297 H HN 0.901 nan 8.280 nan 0.000 0.606 298 E N 1.815 121.906 120.200 -0.182 0.000 2.413 298 E HA 0.214 4.563 4.350 -0.000 0.000 0.203 298 E C 0.172 176.757 176.600 -0.026 0.000 0.957 298 E CA -0.022 56.281 56.400 -0.162 0.000 0.950 298 E CB 0.746 30.391 29.700 -0.091 0.000 0.957 298 E HN 0.526 nan 8.360 nan 0.000 0.497 299 I N 2.893 123.544 120.570 0.136 0.000 2.297 299 I HA 0.051 4.221 4.170 -0.000 0.000 0.291 299 I C 0.526 176.793 176.117 0.251 0.000 1.033 299 I CA -0.560 60.821 61.300 0.135 0.000 1.253 299 I CB 1.144 39.177 38.000 0.055 0.000 1.396 299 I HN -0.041 nan 8.210 nan 0.000 0.476 300 S N 5.545 121.353 115.700 0.179 0.000 2.584 300 S HA 0.103 4.572 4.470 -0.000 0.000 0.270 300 S C 0.982 175.717 174.600 0.225 0.000 1.346 300 S CA -0.671 57.651 58.200 0.203 0.000 1.018 300 S CB 1.289 64.561 63.200 0.121 0.000 0.899 300 S HN 0.607 nan 8.310 nan 0.000 0.542 301 L N 1.135 122.484 121.223 0.208 0.000 2.042 301 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 301 L C 2.554 179.497 176.870 0.122 0.000 1.076 301 L CA 1.905 56.852 54.840 0.178 0.000 0.749 301 L CB -1.051 41.070 42.059 0.103 0.000 0.893 301 L HN 0.836 nan 8.230 nan 0.000 0.432 302 E N -0.180 120.075 120.200 0.091 0.000 2.038 302 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 302 E C 2.146 178.805 176.600 0.098 0.000 1.000 302 E CA 1.463 57.903 56.400 0.065 0.000 0.803 302 E CB -0.438 29.291 29.700 0.047 0.000 0.750 302 E HN 0.647 nan 8.360 nan 0.000 0.448 303 A N 1.223 124.107 122.820 0.107 0.000 1.902 303 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 303 A C 2.467 180.138 177.584 0.144 0.000 1.181 303 A CA 1.935 54.034 52.037 0.103 0.000 0.623 303 A CB -1.022 18.019 19.000 0.069 0.000 0.818 303 A HN 0.345 nan 8.150 nan 0.000 0.443 304 G N -0.177 108.757 108.800 0.224 0.000 2.404 304 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.215 304 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.215 304 G C 1.551 176.777 174.900 0.543 0.000 1.174 304 G CA 0.960 46.295 45.100 0.392 0.000 0.780 304 G HN 0.425 nan 8.290 nan 0.000 0.537 305 L N 0.749 122.195 121.223 0.372 0.000 2.042 305 L HA -0.113 4.226 4.340 -0.000 0.000 0.210 305 L C 3.400 180.422 176.870 0.253 0.000 1.076 305 L CA 1.162 56.144 54.840 0.237 0.000 0.749 305 L CB -0.416 41.654 42.059 0.018 0.000 0.893 305 L HN 0.314 nan 8.230 nan 0.000 0.432 306 A N 0.036 122.981 122.820 0.209 0.000 1.898 306 A HA -0.199 4.120 4.320 -0.000 0.000 0.216 306 A C 2.541 180.273 177.584 0.247 0.000 1.181 306 A CA 1.882 54.047 52.037 0.213 0.000 0.620 306 A CB -0.680 18.407 19.000 0.146 0.000 0.819 306 A HN 0.511 nan 8.150 nan 0.000 0.442 307 S N -1.018 114.819 115.700 0.229 0.000 2.402 307 S HA -0.124 4.345 4.470 -0.000 0.000 0.229 307 S C 1.834 176.625 174.600 0.318 0.000 1.021 307 S CA 1.856 60.191 58.200 0.226 0.000 0.974 307 S CB -1.051 62.241 63.200 0.153 0.000 0.800 307 S HN 0.456 nan 8.310 nan 0.000 0.484 308 T N 0.972 115.770 114.554 0.407 0.000 2.777 308 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 308 T C 1.462 176.408 174.700 0.410 0.000 1.040 308 T CA 1.517 63.889 62.100 0.453 0.000 1.141 308 T CB -0.619 68.572 68.868 0.539 0.000 0.868 308 T HN 0.546 nan 8.240 nan 0.000 0.444 309 Y N 2.002 122.435 120.300 0.221 0.000 2.181 309 Y HA -0.146 4.403 4.550 -0.000 0.000 0.288 309 Y C 2.630 178.625 175.900 0.157 0.000 1.146 309 Y CA 1.414 59.604 58.100 0.150 0.000 1.164 309 Y CB -0.598 37.935 38.460 0.121 0.000 0.982 309 Y HN 0.094 nan 8.280 nan 0.000 0.515 310 Q N -0.639 119.200 119.800 0.064 0.000 2.124 310 Q HA -0.235 4.104 4.340 -0.000 0.000 0.202 310 Q C 2.121 178.082 176.000 -0.066 0.000 0.977 310 Q CA 2.229 57.993 55.803 -0.064 0.000 0.850 310 Q CB -0.948 27.814 28.738 0.040 0.000 0.901 310 Q HN 0.645 nan 8.270 nan 0.000 0.429 311 W N -0.361 120.891 121.300 -0.080 0.000 2.358 311 W HA -0.215 4.445 4.660 -0.000 0.000 0.303 311 W C 1.774 178.156 176.519 -0.228 0.000 1.208 311 W CA 1.650 58.930 57.345 -0.108 0.000 1.274 311 W CB -0.558 28.890 29.460 -0.021 0.000 1.138 311 W HN 0.272 nan 8.180 nan 0.000 0.515 312 F N 0.900 120.718 119.950 -0.220 0.000 2.126 312 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 312 F C 1.998 177.415 175.800 -0.638 0.000 1.096 312 F CA 2.204 59.834 58.000 -0.617 0.000 1.255 312 F CB -0.859 37.620 39.000 -0.869 0.000 0.997 312 F HN -0.153 nan 8.300 nan 0.000 0.479 313 L N 0.188 120.963 121.223 -0.747 0.000 2.079 313 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 313 L C 2.239 178.707 176.870 -0.670 0.000 1.081 313 L CA 1.903 56.280 54.840 -0.772 0.000 0.752 313 L CB -0.816 40.916 42.059 -0.544 0.000 0.896 313 L HN 0.209 nan 8.230 nan 0.000 0.433 314 E N -0.257 119.576 120.200 -0.611 0.000 2.358 314 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 314 E C 0.496 176.705 176.600 -0.652 0.000 1.010 314 E CA 0.606 56.683 56.400 -0.538 0.000 0.856 314 E CB 0.008 29.443 29.700 -0.441 0.000 0.795 314 E HN 0.534 nan 8.360 nan 0.000 0.504 315 N N 0.415 118.585 118.700 -0.883 0.000 2.416 315 N HA 0.075 4.814 4.740 -0.000 0.000 0.267 315 N C -0.602 174.521 175.510 -0.645 0.000 1.294 315 N CA -0.153 52.401 53.050 -0.827 0.000 0.891 315 N CB 0.770 38.390 38.487 -1.445 0.000 1.238 315 N HN 0.015 nan 8.380 nan 0.000 0.508 316 Q N 0.000 119.401 119.800 -0.665 0.000 2.315 316 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 316 Q CA 0.000 55.446 55.803 -0.595 0.000 1.022 316 Q CB 0.000 28.356 28.738 -0.637 0.000 1.108 316 Q HN 0.000 nan 8.270 nan 0.000 0.481