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 2ghi_1_B DATA FIRST_RESID 2 DATA SEQUENCE LESFSLTSHE KKFGVNIEFS DVNFSYPKQT NHRTLKSINF FIPSGTTCAL DATA SEQUENCE VGHTGSGKST IAKLLYRFYD AEGDIKIGGK NVNKYNRNSI RSIIGIVPQD DATA SEQUENCE TILFNETIKY NILYGKLDAT DEEVIKATKS AQLYDFIEAL PKKWDTIVGN DATA SEQUENCE KXMKLSGGER QRIAIARCLL KDPKIVIFDE ATSXXDSKTE YLFQKAVEDL DATA SEQUENCE RKNRTLIIIA HRXXTISSAE SIILLNKGKI VEKGTHKDLL KLNGEYAEMW DATA SEQUENCE NMQ 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.879 176.870 0.015 0.000 1.165 2 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 2 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 3 E N 1.379 121.578 120.200 -0.002 0.000 2.508 3 E HA 0.282 4.632 4.350 0.001 0.000 0.266 3 E C 0.035 176.780 176.600 0.242 0.000 1.010 3 E CA 0.337 56.780 56.400 0.072 0.000 0.955 3 E CB 0.508 30.226 29.700 0.029 0.000 0.946 3 E HN 0.463 nan 8.360 nan 0.000 0.454 4 S N 0.601 116.434 115.700 0.221 0.000 2.545 4 S HA 0.445 4.915 4.470 0.001 0.000 0.275 4 S C -0.155 174.589 174.600 0.240 0.000 1.299 4 S CA -0.483 57.850 58.200 0.221 0.000 1.048 4 S CB 0.074 63.329 63.200 0.091 0.000 0.938 4 S HN 0.548 nan 8.310 nan 0.000 0.496 5 F N 3.844 123.718 119.950 -0.127 0.000 2.563 5 F HA 0.316 4.843 4.527 0.001 0.000 0.363 5 F C 0.665 176.319 175.800 -0.242 0.000 1.123 5 F CA 0.193 57.838 58.000 -0.592 0.000 1.307 5 F CB 0.410 38.966 39.000 -0.739 0.000 1.115 5 F HN 0.511 nan 8.300 nan 0.000 0.592 6 S N 6.167 121.309 115.700 -0.930 0.000 2.569 6 S HA 0.696 5.166 4.470 0.001 0.000 0.280 6 S C -1.146 172.993 174.600 -0.768 0.000 1.111 6 S CA -1.117 56.738 58.200 -0.575 0.000 0.887 6 S CB 1.454 64.483 63.200 -0.285 0.000 1.095 6 S HN 0.709 nan 8.310 nan 0.000 0.476 7 L N 2.871 123.901 121.223 -0.322 0.000 2.350 7 L HA 0.455 4.796 4.340 0.001 0.000 0.275 7 L C 1.239 178.039 176.870 -0.117 0.000 1.099 7 L CA -0.687 54.055 54.840 -0.164 0.000 0.808 7 L CB 1.439 43.508 42.059 0.016 0.000 1.149 7 L HN 1.010 nan 8.230 nan 0.000 0.442 8 T N -1.626 112.890 114.554 -0.062 0.000 2.795 8 T HA 0.009 4.360 4.350 0.001 0.000 0.314 8 T C 1.234 175.952 174.700 0.030 0.000 1.069 8 T CA -0.161 61.936 62.100 -0.004 0.000 1.071 8 T CB 0.917 69.811 68.868 0.044 0.000 0.988 8 T HN 0.739 nan 8.240 nan 0.000 0.543 9 S N -0.367 115.358 115.700 0.042 0.000 2.461 9 S HA -0.126 4.345 4.470 0.001 0.000 0.228 9 S C 1.823 176.470 174.600 0.077 0.000 1.005 9 S CA 0.933 59.155 58.200 0.036 0.000 0.942 9 S CB -0.957 62.257 63.200 0.022 0.000 0.776 9 S HN 0.944 nan 8.310 nan 0.000 0.514 10 H N 1.658 120.777 119.070 0.082 0.000 2.353 10 H HA 0.010 4.566 4.556 0.001 0.000 0.300 10 H C 2.044 177.488 175.328 0.194 0.000 1.090 10 H CA 2.129 58.287 56.048 0.183 0.000 1.327 10 H CB -0.203 29.654 29.762 0.159 0.000 1.383 10 H HN 0.540 nan 8.280 nan 0.000 0.508 11 E N 0.156 120.465 120.200 0.181 0.000 2.072 11 E HA -0.138 4.212 4.350 0.001 0.000 0.191 11 E C 2.085 178.705 176.600 0.032 0.000 0.985 11 E CA 0.976 57.452 56.400 0.127 0.000 0.801 11 E CB 0.105 29.886 29.700 0.135 0.000 0.750 11 E HN 0.499 nan 8.360 nan 0.000 0.452 12 K N 0.513 120.912 120.400 -0.003 0.000 2.103 12 K HA -0.157 4.164 4.320 0.001 0.000 0.207 12 K C 2.297 178.819 176.600 -0.131 0.000 1.048 12 K CA 1.069 57.327 56.287 -0.049 0.000 0.930 12 K CB -0.070 32.401 32.500 -0.050 0.000 0.716 12 K HN -0.146 nan 8.250 nan 0.000 0.444 13 K N -0.089 120.176 120.400 -0.225 0.000 2.137 13 K HA 0.026 4.346 4.320 0.001 0.000 0.202 13 K C 1.520 177.726 176.600 -0.657 0.000 1.052 13 K CA 0.798 56.777 56.287 -0.514 0.000 0.961 13 K CB -0.053 32.007 32.500 -0.734 0.000 0.741 13 K HN 0.179 nan 8.250 nan 0.000 0.452 14 F N -0.833 118.993 119.950 -0.207 0.000 2.724 14 F HA 0.480 5.007 4.527 0.001 0.000 0.306 14 F C 1.107 176.863 175.800 -0.074 0.000 1.100 14 F CA 0.436 58.330 58.000 -0.177 0.000 1.255 14 F CB 1.447 40.256 39.000 -0.318 0.000 1.072 14 F HN 0.418 nan 8.300 nan 0.000 0.589 15 G N 0.350 109.208 108.800 0.096 0.000 2.381 15 G HA2 0.279 4.239 3.960 0.001 0.000 0.672 15 G HA3 0.279 4.239 3.960 0.001 0.000 0.672 15 G C -1.614 173.349 174.900 0.105 0.000 1.324 15 G CA -0.747 44.402 45.100 0.081 0.000 0.975 15 G HN 0.493 nan 8.290 nan 0.000 0.593 16 V N -1.739 118.223 119.914 0.080 0.000 2.914 16 V HA 0.883 5.004 4.120 0.001 0.000 0.314 16 V C 0.321 176.435 176.094 0.034 0.000 1.084 16 V CA -0.555 61.800 62.300 0.091 0.000 0.963 16 V CB 1.725 33.610 31.823 0.103 0.000 1.025 16 V HN 1.360 nan 8.190 nan 0.000 0.432 17 N N 2.601 121.317 118.700 0.027 0.000 2.476 17 N HA 0.654 5.395 4.740 0.001 0.000 0.275 17 N C -1.009 174.399 175.510 -0.169 0.000 1.190 17 N CA -0.783 52.194 53.050 -0.121 0.000 0.977 17 N CB 2.403 40.781 38.487 -0.182 0.000 1.200 17 N HN 0.706 nan 8.380 nan 0.000 0.515 18 I N -0.432 119.948 120.570 -0.316 0.000 2.509 18 I HA 0.275 4.446 4.170 0.001 0.000 0.293 18 I C -0.497 175.471 176.117 -0.250 0.000 1.020 18 I CA -0.655 60.547 61.300 -0.164 0.000 1.088 18 I CB 2.070 40.074 38.000 0.006 0.000 1.267 18 I HN 0.695 nan 8.210 nan 0.000 0.430 19 E N 5.276 125.432 120.200 -0.073 0.000 2.275 19 E HA 0.470 4.820 4.350 0.001 0.000 0.270 19 E C -1.920 174.645 176.600 -0.058 0.000 0.882 19 E CA -0.556 55.821 56.400 -0.038 0.000 0.758 19 E CB 1.637 31.453 29.700 0.193 0.000 1.195 19 E HN 0.316 nan 8.360 nan 0.000 0.419 20 F N 2.326 121.874 119.950 -0.671 0.000 2.427 20 F HA 0.380 4.907 4.527 0.001 0.000 0.346 20 F C -0.264 175.368 175.800 -0.281 0.000 1.120 20 F CA -0.591 57.086 58.000 -0.539 0.000 1.033 20 F CB 2.028 40.492 39.000 -0.893 0.000 1.126 20 F HN 0.325 nan 8.300 nan 0.000 0.462 21 S N 1.850 117.511 115.700 -0.066 0.000 2.596 21 S HA 0.316 4.787 4.470 0.001 0.000 0.318 21 S C -0.605 173.993 174.600 -0.004 0.000 1.097 21 S CA -1.010 57.183 58.200 -0.011 0.000 1.080 21 S CB 1.288 64.482 63.200 -0.009 0.000 0.991 21 S HN 0.694 nan 8.310 nan 0.000 0.471 22 D N 1.466 121.888 120.400 0.036 0.000 2.704 22 D HA -0.167 4.474 4.640 0.001 0.000 0.232 22 D C -0.565 175.760 176.300 0.041 0.000 1.183 22 D CA 0.454 54.481 54.000 0.046 0.000 0.647 22 D CB -1.028 39.791 40.800 0.031 0.000 1.013 22 D HN 0.426 nan 8.370 nan 0.000 0.415 23 V N 1.905 121.858 119.914 0.067 0.000 2.530 23 V HA 0.331 4.451 4.120 0.001 0.000 0.282 23 V C 0.765 176.937 176.094 0.129 0.000 1.048 23 V CA -0.365 61.976 62.300 0.068 0.000 0.997 23 V CB 1.484 33.343 31.823 0.060 0.000 0.987 23 V HN 0.328 nan 8.190 nan 0.000 0.477 24 N N 3.472 122.245 118.700 0.121 0.000 2.292 24 N HA 0.661 5.402 4.740 0.001 0.000 0.303 24 N C -1.299 174.348 175.510 0.229 0.000 1.140 24 N CA -0.352 52.785 53.050 0.144 0.000 0.788 24 N CB 2.764 41.305 38.487 0.089 0.000 1.361 24 N HN 0.582 nan 8.380 nan 0.000 0.489 25 F N 0.165 120.117 119.950 0.004 0.000 2.639 25 F HA 0.340 4.868 4.527 0.001 0.000 0.320 25 F C -1.333 174.422 175.800 -0.075 0.000 1.128 25 F CA -0.344 57.622 58.000 -0.056 0.000 1.037 25 F CB 1.233 40.178 39.000 -0.091 0.000 1.288 25 F HN 0.242 nan 8.300 nan 0.000 0.463 26 S N 4.121 119.256 115.700 -0.941 0.000 2.513 26 S HA 0.559 5.029 4.470 0.001 0.000 0.299 26 S C -1.231 172.536 174.600 -1.387 0.000 1.087 26 S CA -0.506 57.227 58.200 -0.779 0.000 1.012 26 S CB 1.238 64.214 63.200 -0.373 0.000 1.044 26 S HN 0.507 nan 8.310 nan 0.000 0.485 27 Y N 2.115 121.911 120.300 -0.841 0.000 2.426 27 Y HA 0.143 4.693 4.550 0.000 0.000 0.344 27 Y C -1.287 174.362 175.900 -0.418 0.000 1.256 27 Y CA -1.108 56.595 58.100 -0.663 0.000 1.451 27 Y CB -0.015 38.251 38.460 -0.323 0.000 1.342 27 Y HN 0.531 nan 8.280 nan 0.000 0.600 28 P HA -0.231 nan 4.420 nan 0.000 0.216 28 P C 0.860 178.157 177.300 -0.005 0.000 1.154 28 P CA 1.953 65.049 63.100 -0.006 0.000 0.865 28 P CB 0.284 32.057 31.700 0.121 0.000 0.789 29 K N -0.916 119.494 120.400 0.017 0.000 2.404 29 K HA 0.023 4.343 4.320 0.001 0.000 0.194 29 K C 0.960 177.550 176.600 -0.017 0.000 1.023 29 K CA 0.189 56.476 56.287 0.001 0.000 1.094 29 K CB -0.165 32.341 32.500 0.010 0.000 0.841 29 K HN 0.343 nan 8.250 nan 0.000 0.523 30 Q N 2.005 121.795 119.800 -0.016 0.000 2.553 30 Q HA 0.032 4.373 4.340 0.001 0.000 0.221 30 Q C 0.093 176.054 176.000 -0.066 0.000 1.219 30 Q CA -0.020 55.774 55.803 -0.016 0.000 0.955 30 Q CB 0.314 29.080 28.738 0.047 0.000 1.399 30 Q HN 0.151 nan 8.270 nan 0.000 0.551 31 T N 0.286 114.792 114.554 -0.081 0.000 3.107 31 T HA 0.146 4.496 4.350 0.001 0.000 0.249 31 T C 0.741 175.352 174.700 -0.148 0.000 1.096 31 T CA 0.157 62.199 62.100 -0.098 0.000 1.012 31 T CB 0.193 69.017 68.868 -0.073 0.000 0.977 31 T HN 0.479 nan 8.240 nan 0.000 0.527 32 N N 0.330 118.879 118.700 -0.252 0.000 2.419 32 N HA 0.129 4.869 4.740 0.001 0.000 0.216 32 N C -0.396 174.850 175.510 -0.440 0.000 1.118 32 N CA 0.284 53.093 53.050 -0.402 0.000 0.850 32 N CB 0.702 38.832 38.487 -0.596 0.000 1.292 32 N HN 0.555 nan 8.380 nan 0.000 0.467 33 H N -0.169 118.897 119.070 -0.006 0.000 2.771 33 H HA 0.477 5.033 4.556 0.001 0.000 0.367 33 H C -0.279 175.046 175.328 -0.005 0.000 1.172 33 H CA -0.666 55.385 56.048 0.004 0.000 1.186 33 H CB 1.530 31.304 29.762 0.020 0.000 1.790 33 H HN -0.231 nan 8.280 nan 0.000 0.556 34 R N 0.255 120.839 120.500 0.141 0.000 2.357 34 R HA 0.170 4.511 4.340 0.001 0.000 0.296 34 R C 0.304 176.680 176.300 0.126 0.000 1.052 34 R CA -0.149 56.000 56.100 0.082 0.000 0.988 34 R CB 0.899 31.243 30.300 0.074 0.000 1.025 34 R HN 0.728 nan 8.270 nan 0.000 0.469 35 T N 2.224 116.857 114.554 0.131 0.000 2.812 35 T HA 0.042 4.392 4.350 0.001 0.000 0.264 35 T C 0.698 175.513 174.700 0.192 0.000 1.042 35 T CA 0.880 63.102 62.100 0.203 0.000 1.140 35 T CB 0.139 69.197 68.868 0.316 0.000 0.870 35 T HN 0.295 nan 8.240 nan 0.000 0.445 36 L N 1.698 123.044 121.223 0.205 0.000 2.362 36 L HA 0.475 4.815 4.340 0.001 0.000 0.275 36 L C -0.622 176.347 176.870 0.165 0.000 0.998 36 L CA -0.937 54.024 54.840 0.201 0.000 0.820 36 L CB 1.810 44.022 42.059 0.255 0.000 1.270 36 L HN -0.086 nan 8.230 nan 0.000 0.415 37 K N 2.244 122.730 120.400 0.143 0.000 2.507 37 K HA 0.362 4.683 4.320 0.001 0.000 0.253 37 K C -0.207 176.463 176.600 0.116 0.000 0.969 37 K CA -0.546 55.809 56.287 0.114 0.000 0.908 37 K CB 1.707 34.264 32.500 0.095 0.000 1.127 37 K HN 0.598 nan 8.250 nan 0.000 0.437 38 S N 1.479 117.246 115.700 0.111 0.000 3.631 38 S HA -0.139 4.332 4.470 0.001 0.000 0.366 38 S C 0.342 175.020 174.600 0.129 0.000 0.993 38 S CA 0.250 58.511 58.200 0.102 0.000 1.167 38 S CB -1.224 62.024 63.200 0.080 0.000 0.909 38 S HN 0.520 nan 8.310 nan 0.000 0.478 39 I N 2.473 123.149 120.570 0.176 0.000 2.471 39 I HA 0.223 4.394 4.170 0.001 0.000 0.286 39 I C 0.625 176.872 176.117 0.218 0.000 1.079 39 I CA 0.356 61.798 61.300 0.236 0.000 1.398 39 I CB 0.289 38.502 38.000 0.355 0.000 1.403 39 I HN 0.308 nan 8.210 nan 0.000 0.530 40 N N 8.142 126.969 118.700 0.212 0.000 2.480 40 N HA 0.545 5.285 4.740 0.001 0.000 0.289 40 N C -1.053 174.606 175.510 0.249 0.000 1.073 40 N CA -0.287 52.855 53.050 0.154 0.000 0.885 40 N CB 2.675 41.231 38.487 0.116 0.000 1.421 40 N HN 0.470 nan 8.380 nan 0.000 0.503 41 F N 0.303 120.345 119.950 0.153 0.000 2.741 41 F HA 0.713 5.240 4.527 0.001 0.000 0.311 41 F C -2.182 173.739 175.800 0.201 0.000 1.149 41 F CA -1.361 56.709 58.000 0.118 0.000 0.930 41 F CB 1.249 40.255 39.000 0.010 0.000 1.312 41 F HN 0.235 nan 8.300 nan 0.000 0.450 42 F N 2.680 122.828 119.950 0.330 0.000 2.569 42 F HA 0.815 5.343 4.527 0.001 0.000 0.312 42 F C -1.849 174.107 175.800 0.260 0.000 1.109 42 F CA -1.153 56.966 58.000 0.199 0.000 0.919 42 F CB 1.754 40.811 39.000 0.095 0.000 1.211 42 F HN 0.518 nan 8.300 nan 0.000 0.446 43 I N 7.069 127.405 120.570 -0.389 0.000 2.411 43 I HA 0.360 4.530 4.170 0.001 0.000 0.284 43 I C -2.479 173.410 176.117 -0.380 0.000 1.012 43 I CA -2.131 59.060 61.300 -0.182 0.000 1.119 43 I CB 1.750 39.718 38.000 -0.053 0.000 1.261 43 I HN 0.389 nan 8.210 nan 0.000 0.448 44 P HA 0.047 nan 4.420 nan 0.000 0.269 44 P C -0.372 176.932 177.300 0.007 0.000 1.209 44 P CA -0.245 62.892 63.100 0.061 0.000 0.776 44 P CB 0.485 32.290 31.700 0.175 0.000 0.876 45 S N 1.237 116.967 115.700 0.050 0.000 2.560 45 S HA 0.347 4.818 4.470 0.001 0.000 0.284 45 S C 1.278 175.922 174.600 0.072 0.000 1.327 45 S CA 0.215 58.452 58.200 0.062 0.000 1.055 45 S CB -0.516 62.755 63.200 0.119 0.000 0.868 45 S HN 0.999 nan 8.310 nan 0.000 0.506 46 G N 1.296 110.134 108.800 0.062 0.000 2.143 46 G HA2 -0.204 3.757 3.960 0.001 0.000 0.248 46 G HA3 -0.204 3.757 3.960 0.001 0.000 0.248 46 G C 0.164 175.087 174.900 0.039 0.000 0.991 46 G CA 0.369 45.509 45.100 0.066 0.000 0.689 46 G HN 1.659 nan 8.290 nan 0.000 0.522 47 T N -2.557 112.009 114.554 0.021 0.000 2.930 47 T HA 0.785 5.136 4.350 0.001 0.000 0.290 47 T C -0.060 174.633 174.700 -0.013 0.000 1.052 47 T CA 0.340 62.444 62.100 0.006 0.000 1.017 47 T CB 2.478 71.354 68.868 0.013 0.000 1.137 47 T HN 1.348 nan 8.240 nan 0.000 0.511 48 T N -1.304 113.235 114.554 -0.026 0.000 2.888 48 T HA 0.552 4.903 4.350 0.001 0.000 0.284 48 T C -0.578 174.088 174.700 -0.057 0.000 1.017 48 T CA -0.866 61.207 62.100 -0.044 0.000 1.022 48 T CB 0.945 69.777 68.868 -0.061 0.000 1.013 48 T HN 1.071 nan 8.240 nan 0.000 0.465 49 C N 4.328 123.582 119.300 -0.077 0.000 2.346 49 C HA 0.826 5.287 4.460 0.001 0.000 0.326 49 C C 0.485 175.404 174.990 -0.118 0.000 1.224 49 C CA -0.463 58.486 59.018 -0.115 0.000 1.408 49 C CB -0.947 26.691 27.740 -0.169 0.000 2.089 49 C HN 1.187 nan 8.230 nan 0.000 0.456 50 A N 6.954 129.715 122.820 -0.099 0.000 2.354 50 A HA 0.591 4.912 4.320 0.001 0.000 0.281 50 A C -0.339 177.189 177.584 -0.095 0.000 1.174 50 A CA -0.167 51.828 52.037 -0.071 0.000 0.828 50 A CB 0.134 19.119 19.000 -0.025 0.000 1.099 50 A HN 0.960 nan 8.150 nan 0.000 0.516 51 L N 4.358 125.528 121.223 -0.088 0.000 2.260 51 L HA 0.524 4.864 4.340 0.001 0.000 0.289 51 L C 0.102 176.961 176.870 -0.017 0.000 1.057 51 L CA -0.604 54.183 54.840 -0.089 0.000 0.811 51 L CB 0.866 42.860 42.059 -0.108 0.000 1.184 51 L HN 0.622 nan 8.230 nan 0.000 0.429 52 V N 0.206 120.119 119.914 -0.002 0.000 3.126 52 V HA 1.115 5.235 4.120 0.001 0.000 0.314 52 V C 0.028 176.118 176.094 -0.006 0.000 1.138 52 V CA -0.285 62.030 62.300 0.025 0.000 1.034 52 V CB 1.715 33.593 31.823 0.091 0.000 1.075 52 V HN 0.921 nan 8.190 nan 0.000 0.442 53 G N 0.050 108.815 108.800 -0.058 0.000 2.326 53 G HA2 0.207 4.168 3.960 0.001 0.000 0.413 53 G HA3 0.207 4.168 3.960 0.001 0.000 0.413 53 G C -1.163 173.650 174.900 -0.144 0.000 1.444 53 G CA -0.786 44.236 45.100 -0.130 0.000 1.002 53 G HN 1.270 nan 8.290 nan 0.000 0.649 54 H N 0.038 119.134 119.070 0.044 0.000 2.757 54 H HA 0.324 4.880 4.556 0.001 0.000 0.370 54 H C 1.047 176.397 175.328 0.037 0.000 1.172 54 H CA 0.937 57.006 56.048 0.034 0.000 1.426 54 H CB 0.438 30.215 29.762 0.025 0.000 1.438 54 H HN 0.522 nan 8.280 nan 0.000 0.612 55 T N 1.281 115.937 114.554 0.170 0.000 2.905 55 T HA 0.188 4.539 4.350 0.001 0.000 0.299 55 T C 1.386 176.145 174.700 0.098 0.000 1.024 55 T CA 1.177 63.339 62.100 0.103 0.000 1.151 55 T CB 0.181 69.092 68.868 0.072 0.000 0.987 55 T HN 0.861 nan 8.240 nan 0.000 0.535 56 G N 2.285 111.138 108.800 0.087 0.000 2.195 56 G HA2 -0.343 3.617 3.960 0.001 0.000 0.246 56 G HA3 -0.343 3.617 3.960 0.001 0.000 0.246 56 G C 1.240 176.198 174.900 0.097 0.000 0.984 56 G CA 0.705 45.854 45.100 0.082 0.000 0.633 56 G HN 1.019 nan 8.290 nan 0.000 0.525 57 S N -0.016 115.747 115.700 0.105 0.000 2.474 57 S HA 0.353 4.823 4.470 0.001 0.000 0.235 57 S C 2.302 176.966 174.600 0.107 0.000 0.997 57 S CA 1.661 59.922 58.200 0.100 0.000 0.949 57 S CB -0.056 63.197 63.200 0.088 0.000 0.766 57 S HN 2.451 nan 8.310 nan 0.000 0.517 58 G N 1.237 110.112 108.800 0.124 0.000 2.144 58 G HA2 -0.244 3.716 3.960 0.001 0.000 0.218 58 G HA3 -0.244 3.716 3.960 0.001 0.000 0.218 58 G C 0.686 175.661 174.900 0.125 0.000 0.988 58 G CA 0.256 45.448 45.100 0.154 0.000 0.659 58 G HN 0.525 nan 8.290 nan 0.000 0.522 59 K N 0.873 121.326 120.400 0.088 0.000 2.063 59 K HA -0.091 4.229 4.320 0.001 0.000 0.208 59 K C 2.794 179.441 176.600 0.079 0.000 1.048 59 K CA 1.947 58.265 56.287 0.053 0.000 0.928 59 K CB -0.254 32.270 32.500 0.040 0.000 0.713 59 K HN 0.670 nan 8.250 nan 0.000 0.442 60 S N 0.202 115.972 115.700 0.118 0.000 2.496 60 S HA -0.041 4.430 4.470 0.001 0.000 0.224 60 S C 1.883 176.604 174.600 0.201 0.000 0.996 60 S CA 0.968 59.255 58.200 0.144 0.000 0.927 60 S CB -0.240 63.045 63.200 0.141 0.000 0.774 60 S HN 0.125 nan 8.310 nan 0.000 0.524 61 T N 2.970 117.658 114.554 0.224 0.000 2.788 61 T HA 0.072 4.423 4.350 0.001 0.000 0.268 61 T C 1.616 176.408 174.700 0.154 0.000 1.044 61 T CA 1.510 63.744 62.100 0.224 0.000 1.139 61 T CB -0.437 68.578 68.868 0.246 0.000 0.867 61 T HN 0.420 nan 8.240 nan 0.000 0.454 62 I N 1.255 121.914 120.570 0.149 0.000 2.179 62 I HA -0.207 3.963 4.170 0.001 0.000 0.242 62 I C 2.957 179.184 176.117 0.184 0.000 1.088 62 I CA 1.167 62.557 61.300 0.150 0.000 1.357 62 I CB -0.557 37.427 38.000 -0.027 0.000 1.051 62 I HN 0.206 nan 8.210 nan 0.000 0.409 63 A N 1.002 123.903 122.820 0.134 0.000 1.873 63 A HA -0.270 4.050 4.320 0.001 0.000 0.218 63 A C 2.311 180.013 177.584 0.198 0.000 1.193 63 A CA 1.942 54.063 52.037 0.141 0.000 0.629 63 A CB -0.596 18.469 19.000 0.109 0.000 0.826 63 A HN 0.335 nan 8.150 nan 0.000 0.447 64 K N -0.469 120.088 120.400 0.262 0.000 2.074 64 K HA -0.131 4.189 4.320 0.001 0.000 0.209 64 K C 1.880 178.641 176.600 0.268 0.000 1.048 64 K CA 1.649 58.175 56.287 0.398 0.000 0.926 64 K CB -0.458 32.350 32.500 0.515 0.000 0.713 64 K HN 0.522 nan 8.250 nan 0.000 0.444 65 L N 0.461 121.769 121.223 0.142 0.000 2.109 65 L HA -0.148 4.192 4.340 0.001 0.000 0.207 65 L C 2.426 179.335 176.870 0.065 0.000 1.086 65 L CA 0.338 55.194 54.840 0.026 0.000 0.760 65 L CB -0.409 41.610 42.059 -0.066 0.000 0.910 65 L HN 0.149 nan 8.230 nan 0.000 0.437 66 L N -0.750 120.594 121.223 0.201 0.000 2.046 66 L HA -0.239 4.101 4.340 0.001 0.000 0.208 66 L C 2.141 179.036 176.870 0.043 0.000 1.077 66 L CA 1.717 56.648 54.840 0.153 0.000 0.747 66 L CB -0.649 41.547 42.059 0.229 0.000 0.896 66 L HN 0.134 nan 8.230 nan 0.000 0.432 67 Y N 1.314 121.538 120.300 -0.126 0.000 2.519 67 Y HA 0.051 4.601 4.550 0.001 0.000 0.311 67 Y C 0.578 176.243 175.900 -0.392 0.000 1.207 67 Y CA -0.272 57.642 58.100 -0.311 0.000 1.289 67 Y CB -0.376 37.798 38.460 -0.475 0.000 1.059 67 Y HN 0.213 nan 8.280 nan 0.000 0.507 68 R N -1.660 118.724 120.500 -0.194 0.000 3.516 68 R HA -0.284 4.056 4.340 0.001 0.000 0.271 68 R C 0.524 176.736 176.300 -0.146 0.000 1.098 68 R CA 0.811 56.800 56.100 -0.184 0.000 0.732 68 R CB -2.907 27.252 30.300 -0.236 0.000 1.152 68 R HN 0.366 nan 8.270 nan 0.000 0.455 69 F N -0.714 119.208 119.950 -0.047 0.000 2.259 69 F HA 0.043 4.570 4.527 0.001 0.000 0.298 69 F C 1.097 176.563 175.800 -0.557 0.000 1.088 69 F CA 0.923 58.797 58.000 -0.210 0.000 1.358 69 F CB 0.003 38.948 39.000 -0.090 0.000 1.040 69 F HN 0.086 nan 8.300 nan 0.000 0.505 70 Y N -1.705 118.696 120.300 0.168 0.000 2.644 70 Y HA 0.376 4.926 4.550 0.001 0.000 0.338 70 Y C -0.413 175.474 175.900 -0.022 0.000 1.119 70 Y CA -1.926 56.237 58.100 0.105 0.000 1.060 70 Y CB 0.704 39.249 38.460 0.141 0.000 1.294 70 Y HN -0.385 nan 8.280 nan 0.000 0.472 71 D N 0.828 121.367 120.400 0.232 0.000 2.175 71 D HA 0.553 5.193 4.640 0.001 0.000 0.248 71 D C -0.435 175.938 176.300 0.121 0.000 1.047 71 D CA -0.238 53.826 54.000 0.106 0.000 0.883 71 D CB 1.829 42.700 40.800 0.118 0.000 1.180 71 D HN 0.669 nan 8.370 nan 0.000 0.438 72 A N 2.006 124.821 122.820 -0.007 0.000 2.271 72 A HA 0.317 4.637 4.320 0.001 0.000 0.288 72 A C 0.148 177.780 177.584 0.080 0.000 1.094 72 A CA -0.506 51.556 52.037 0.042 0.000 0.828 72 A CB 0.421 19.343 19.000 -0.129 0.000 1.091 72 A HN 0.511 nan 8.150 nan 0.000 0.493 73 E N 0.090 120.357 120.200 0.112 0.000 2.289 73 E HA 0.481 4.832 4.350 0.001 0.000 0.278 73 E C 0.529 177.136 176.600 0.012 0.000 1.032 73 E CA 0.654 57.085 56.400 0.052 0.000 0.854 73 E CB 0.906 30.641 29.700 0.059 0.000 1.046 73 E HN 1.311 nan 8.360 nan 0.000 0.409 74 G N 3.150 111.941 108.800 -0.015 0.000 2.549 74 G HA2 -0.152 3.808 3.960 0.001 0.000 0.404 74 G HA3 -0.152 3.808 3.960 0.001 0.000 0.404 74 G C -1.452 173.391 174.900 -0.094 0.000 1.292 74 G CA -0.907 44.169 45.100 -0.040 0.000 0.935 74 G HN 0.555 nan 8.290 nan 0.000 0.512 75 D N 0.112 120.435 120.400 -0.129 0.000 2.502 75 D HA 0.581 5.222 4.640 0.001 0.000 0.249 75 D C -0.238 175.897 176.300 -0.276 0.000 1.092 75 D CA -0.127 53.782 54.000 -0.152 0.000 0.839 75 D CB 1.857 42.608 40.800 -0.081 0.000 1.264 75 D HN 0.470 nan 8.370 nan 0.000 0.511 76 I N 2.215 122.598 120.570 -0.311 0.000 2.355 76 I HA 0.224 4.395 4.170 0.001 0.000 0.288 76 I C 0.051 176.055 176.117 -0.188 0.000 0.999 76 I CA -0.544 60.509 61.300 -0.413 0.000 1.163 76 I CB 1.189 38.835 38.000 -0.589 0.000 1.316 76 I HN -0.084 nan 8.210 nan 0.000 0.454 77 K N 7.082 127.412 120.400 -0.116 0.000 2.221 77 K HA 0.713 5.033 4.320 0.001 0.000 0.258 77 K C -0.999 175.585 176.600 -0.026 0.000 0.944 77 K CA -0.604 55.668 56.287 -0.025 0.000 0.823 77 K CB 2.630 35.150 32.500 0.034 0.000 1.113 77 K HN 0.455 nan 8.250 nan 0.000 0.431 78 I N 1.241 121.791 120.570 -0.034 0.000 2.418 78 I HA 0.227 4.398 4.170 0.001 0.000 0.287 78 I C 0.770 176.950 176.117 0.104 0.000 1.008 78 I CA -0.222 61.033 61.300 -0.074 0.000 1.104 78 I CB 1.909 39.690 38.000 -0.365 0.000 1.264 78 I HN 0.941 nan 8.210 nan 0.000 0.438 79 G N 4.249 113.128 108.800 0.132 0.000 2.258 79 G HA2 -0.170 3.791 3.960 0.001 0.000 0.274 79 G HA3 -0.170 3.791 3.960 0.001 0.000 0.274 79 G C 0.995 176.008 174.900 0.189 0.000 1.021 79 G CA 0.648 45.867 45.100 0.198 0.000 0.798 79 G HN 1.537 nan 8.290 nan 0.000 0.507 80 G N -1.804 107.101 108.800 0.175 0.000 2.176 80 G HA2 -0.244 3.716 3.960 0.001 0.000 0.253 80 G HA3 -0.244 3.716 3.960 0.001 0.000 0.253 80 G C 0.247 175.235 174.900 0.148 0.000 0.979 80 G CA 1.065 46.261 45.100 0.160 0.000 0.641 80 G HN 1.070 nan 8.290 nan 0.000 0.530 81 K N 0.637 121.151 120.400 0.189 0.000 2.206 81 K HA 0.390 4.710 4.320 0.001 0.000 0.264 81 K C -0.228 176.502 176.600 0.217 0.000 0.967 81 K CA -0.902 55.532 56.287 0.246 0.000 0.844 81 K CB 1.038 33.776 32.500 0.398 0.000 1.099 81 K HN 0.099 nan 8.250 nan 0.000 0.441 82 N N 2.324 121.137 118.700 0.188 0.000 2.497 82 N HA -0.036 4.704 4.740 0.001 0.000 0.268 82 N C 1.020 176.653 175.510 0.205 0.000 1.171 82 N CA -0.007 53.114 53.050 0.119 0.000 0.948 82 N CB 1.354 39.870 38.487 0.047 0.000 1.069 82 N HN 0.490 nan 8.380 nan 0.000 0.460 83 V N 2.104 122.076 119.914 0.098 0.000 2.626 83 V HA -0.149 3.971 4.120 0.001 0.000 0.252 83 V C 1.861 178.035 176.094 0.134 0.000 1.067 83 V CA 1.670 64.041 62.300 0.119 0.000 1.081 83 V CB -0.698 31.091 31.823 -0.057 0.000 0.686 83 V HN 0.741 nan 8.190 nan 0.000 0.468 84 N N 2.209 120.931 118.700 0.037 0.000 2.453 84 N HA -0.099 4.641 4.740 0.001 0.000 0.183 84 N C 1.470 176.944 175.510 -0.061 0.000 1.041 84 N CA 2.056 55.100 53.050 -0.010 0.000 0.900 84 N CB -0.647 37.823 38.487 -0.027 0.000 0.961 84 N HN 0.610 nan 8.380 nan 0.000 0.443 85 K N -0.446 119.872 120.400 -0.136 0.000 2.486 85 K HA 0.091 4.411 4.320 0.001 0.000 0.194 85 K C -0.175 176.019 176.600 -0.676 0.000 1.033 85 K CA 0.596 56.625 56.287 -0.430 0.000 1.004 85 K CB -0.775 31.376 32.500 -0.582 0.000 0.798 85 K HN 0.462 nan 8.250 nan 0.000 0.495 86 Y N 0.144 120.457 120.300 0.021 0.000 2.570 86 Y HA 0.289 4.839 4.550 0.001 0.000 0.345 86 Y C 0.329 176.228 175.900 -0.003 0.000 1.014 86 Y CA -2.108 56.010 58.100 0.030 0.000 1.063 86 Y CB 1.143 39.655 38.460 0.086 0.000 1.272 86 Y HN 0.303 nan 8.280 nan 0.000 0.477 87 N N 0.996 119.796 118.700 0.167 0.000 2.407 87 N HA 0.028 4.769 4.740 0.001 0.000 0.250 87 N C 0.564 176.099 175.510 0.041 0.000 1.236 87 N CA -0.371 52.723 53.050 0.074 0.000 0.879 87 N CB 0.836 39.353 38.487 0.050 0.000 1.088 87 N HN 0.560 nan 8.380 nan 0.000 0.450 88 R N 1.404 121.891 120.500 -0.021 0.000 2.081 88 R HA -0.196 4.145 4.340 0.001 0.000 0.235 88 R C 1.602 177.812 176.300 -0.149 0.000 1.131 88 R CA 1.519 57.559 56.100 -0.100 0.000 0.960 88 R CB -1.010 29.220 30.300 -0.117 0.000 0.856 88 R HN 0.869 nan 8.270 nan 0.000 0.436 89 N N 1.508 120.149 118.700 -0.098 0.000 2.166 89 N HA -0.157 4.584 4.740 0.001 0.000 0.186 89 N C 1.569 177.025 175.510 -0.089 0.000 1.019 89 N CA 1.951 54.938 53.050 -0.104 0.000 0.856 89 N CB -0.115 38.339 38.487 -0.054 0.000 0.993 89 N HN 0.212 nan 8.380 nan 0.000 0.426 90 S N 0.588 116.265 115.700 -0.039 0.000 2.402 90 S HA 0.009 4.479 4.470 0.001 0.000 0.229 90 S C 2.129 176.700 174.600 -0.047 0.000 1.021 90 S CA 0.375 58.573 58.200 -0.002 0.000 0.974 90 S CB -0.248 62.996 63.200 0.072 0.000 0.800 90 S HN 0.223 nan 8.310 nan 0.000 0.484 91 I N 2.182 122.671 120.570 -0.135 0.000 2.277 91 I HA 0.021 4.191 4.170 0.001 0.000 0.243 91 I C 2.720 178.673 176.117 -0.273 0.000 1.094 91 I CA 0.947 62.086 61.300 -0.268 0.000 1.393 91 I CB -1.086 36.729 38.000 -0.308 0.000 1.078 91 I HN 0.316 nan 8.210 nan 0.000 0.417 92 R N 1.092 121.388 120.500 -0.341 0.000 2.249 92 R HA -0.121 4.219 4.340 0.001 0.000 0.230 92 R C 2.281 178.485 176.300 -0.161 0.000 1.121 92 R CA 1.556 57.401 56.100 -0.426 0.000 0.997 92 R CB -0.283 29.630 30.300 -0.645 0.000 0.867 92 R HN 0.480 nan 8.270 nan 0.000 0.465 93 S N 0.632 116.267 115.700 -0.109 0.000 2.496 93 S HA -0.036 4.435 4.470 0.001 0.000 0.224 93 S C 1.879 176.467 174.600 -0.019 0.000 0.996 93 S CA 0.474 58.647 58.200 -0.044 0.000 0.927 93 S CB -0.265 62.916 63.200 -0.031 0.000 0.774 93 S HN 0.527 nan 8.310 nan 0.000 0.524 94 I N -1.628 118.925 120.570 -0.029 0.000 3.860 94 I HA 0.482 4.652 4.170 0.001 0.000 0.319 94 I C -0.080 176.036 176.117 -0.001 0.000 1.279 94 I CA -0.256 61.040 61.300 -0.007 0.000 1.220 94 I CB 0.005 38.012 38.000 0.011 0.000 1.027 94 I HN 0.073 nan 8.210 nan 0.000 0.428 95 I N 2.248 122.828 120.570 0.016 0.000 2.354 95 I HA 0.559 4.730 4.170 0.001 0.000 0.292 95 I C 0.509 176.690 176.117 0.107 0.000 0.989 95 I CA -0.628 60.717 61.300 0.076 0.000 1.188 95 I CB 1.510 39.606 38.000 0.161 0.000 1.342 95 I HN 0.098 nan 8.210 nan 0.000 0.457 96 G N 6.646 115.479 108.800 0.055 0.000 2.400 96 G HA2 0.778 4.739 3.960 0.001 0.000 0.333 96 G HA3 0.778 4.739 3.960 0.001 0.000 0.333 96 G C -0.780 174.108 174.900 -0.020 0.000 1.143 96 G CA -0.520 44.593 45.100 0.022 0.000 0.914 96 G HN 0.490 nan 8.290 nan 0.000 0.480 97 I N 1.067 121.593 120.570 -0.072 0.000 2.433 97 I HA 0.301 4.472 4.170 0.001 0.000 0.292 97 I C -0.566 175.474 176.117 -0.128 0.000 1.001 97 I CA -1.024 60.199 61.300 -0.128 0.000 1.119 97 I CB 2.422 40.284 38.000 -0.229 0.000 1.289 97 I HN 0.037 nan 8.210 nan 0.000 0.438 98 V N 7.791 127.583 119.914 -0.203 0.000 2.293 98 V HA 0.331 4.452 4.120 0.001 0.000 0.275 98 V C -2.094 173.813 176.094 -0.311 0.000 1.021 98 V CA -1.516 60.572 62.300 -0.352 0.000 0.815 98 V CB 0.953 32.302 31.823 -0.789 0.000 1.025 98 V HN 0.568 nan 8.190 nan 0.000 0.448 99 P HA 0.253 nan 4.420 nan 0.000 0.278 99 P C 0.499 177.743 177.300 -0.093 0.000 1.266 99 P CA -0.445 62.592 63.100 -0.106 0.000 0.807 99 P CB 1.368 33.036 31.700 -0.054 0.000 1.094 100 Q N -0.255 119.521 119.800 -0.038 0.000 2.084 100 Q HA -0.107 4.233 4.340 0.001 0.000 0.202 100 Q C -0.205 175.783 176.000 -0.020 0.000 0.978 100 Q CA 1.393 57.189 55.803 -0.011 0.000 0.844 100 Q CB 0.019 28.761 28.738 0.005 0.000 0.898 100 Q HN 0.463 nan 8.270 nan 0.000 0.426 101 D N 1.252 121.636 120.400 -0.027 0.000 2.472 101 D HA 0.138 4.778 4.640 0.001 0.000 0.234 101 D C -1.046 175.232 176.300 -0.038 0.000 1.088 101 D CA -0.030 53.952 54.000 -0.032 0.000 0.882 101 D CB 1.497 42.276 40.800 -0.034 0.000 1.037 101 D HN 0.007 nan 8.370 nan 0.000 0.520 102 T N 2.636 117.169 114.554 -0.034 0.000 2.834 102 T HA 0.125 4.476 4.350 0.001 0.000 0.298 102 T C 0.888 175.544 174.700 -0.072 0.000 0.966 102 T CA -0.382 61.698 62.100 -0.034 0.000 1.141 102 T CB 0.858 69.721 68.868 -0.008 0.000 0.905 102 T HN 0.170 nan 8.240 nan 0.000 0.535 103 I N 4.245 124.746 120.570 -0.115 0.000 2.379 103 I HA 0.215 4.385 4.170 0.001 0.000 0.290 103 I C 0.055 175.960 176.117 -0.354 0.000 1.063 103 I CA -0.719 60.429 61.300 -0.253 0.000 1.351 103 I CB 0.372 38.176 38.000 -0.326 0.000 1.410 103 I HN 0.453 nan 8.210 nan 0.000 0.505 104 L N 8.009 129.048 121.223 -0.307 0.000 2.317 104 L HA 0.492 4.832 4.340 0.001 0.000 0.281 104 L C -0.648 176.042 176.870 -0.301 0.000 1.024 104 L CA -0.139 54.578 54.840 -0.205 0.000 0.810 104 L CB 1.153 43.172 42.059 -0.066 0.000 1.240 104 L HN 0.201 nan 8.230 nan 0.000 0.427 105 F N 2.309 122.262 119.950 0.006 0.000 2.394 105 F HA 0.324 4.851 4.527 0.001 0.000 0.340 105 F C 0.844 176.615 175.800 -0.048 0.000 1.105 105 F CA -0.468 57.522 58.000 -0.017 0.000 1.124 105 F CB 0.474 39.509 39.000 0.059 0.000 1.145 105 F HN 0.466 nan 8.300 nan 0.000 0.505 106 N N 3.969 122.725 118.700 0.094 0.000 2.399 106 N HA 0.105 4.846 4.740 0.001 0.000 0.284 106 N C -0.541 174.934 175.510 -0.058 0.000 1.283 106 N CA 0.360 53.419 53.050 0.015 0.000 0.972 106 N CB 0.123 38.605 38.487 -0.008 0.000 1.328 106 N HN 0.472 nan 8.380 nan 0.000 0.486 107 E N -0.304 119.860 120.200 -0.060 0.000 2.373 107 E HA 0.032 4.383 4.350 0.001 0.000 0.272 107 E C -0.717 175.874 176.600 -0.016 0.000 1.231 107 E CA -0.492 55.806 56.400 -0.170 0.000 0.906 107 E CB 0.433 29.806 29.700 -0.545 0.000 1.397 107 E HN 0.436 nan 8.360 nan 0.000 0.410 108 T N -1.559 113.008 114.554 0.022 0.000 2.802 108 T HA 0.160 4.510 4.350 0.001 0.000 0.305 108 T C 1.526 176.335 174.700 0.182 0.000 1.053 108 T CA 0.034 62.199 62.100 0.108 0.000 1.058 108 T CB 0.491 69.441 68.868 0.136 0.000 0.988 108 T HN 0.371 nan 8.240 nan 0.000 0.539 109 I N 0.822 121.485 120.570 0.154 0.000 2.361 109 I HA -0.069 4.101 4.170 0.001 0.000 0.251 109 I C 2.657 178.927 176.117 0.255 0.000 1.133 109 I CA 1.446 62.843 61.300 0.162 0.000 1.413 109 I CB -1.242 36.792 38.000 0.056 0.000 1.073 109 I HN 0.879 nan 8.210 nan 0.000 0.424 110 K N -0.683 119.906 120.400 0.315 0.000 2.002 110 K HA -0.260 4.060 4.320 0.001 0.000 0.209 110 K C 2.264 179.017 176.600 0.255 0.000 1.048 110 K CA 2.266 58.766 56.287 0.355 0.000 0.930 110 K CB -0.739 31.957 32.500 0.327 0.000 0.714 110 K HN 0.671 nan 8.250 nan 0.000 0.438 111 Y N 2.155 122.518 120.300 0.104 0.000 2.193 111 Y HA -0.281 4.269 4.550 0.001 0.000 0.285 111 Y C 1.918 177.850 175.900 0.053 0.000 1.166 111 Y CA 1.715 59.838 58.100 0.038 0.000 1.181 111 Y CB -0.173 38.281 38.460 -0.010 0.000 0.976 111 Y HN 0.193 nan 8.280 nan 0.000 0.520 112 N N 0.327 119.246 118.700 0.365 0.000 2.244 112 N HA -0.165 4.575 4.740 0.001 0.000 0.183 112 N C 1.718 177.384 175.510 0.260 0.000 1.016 112 N CA 1.790 55.059 53.050 0.364 0.000 0.866 112 N CB -0.148 38.549 38.487 0.350 0.000 0.980 112 N HN 0.455 nan 8.380 nan 0.000 0.430 113 I N 0.672 121.365 120.570 0.204 0.000 2.406 113 I HA -0.117 4.053 4.170 0.001 0.000 0.249 113 I C 2.074 178.249 176.117 0.097 0.000 1.122 113 I CA 0.497 61.900 61.300 0.171 0.000 1.431 113 I CB 0.032 38.162 38.000 0.215 0.000 1.087 113 I HN 0.015 nan 8.210 nan 0.000 0.424 114 L N -0.761 120.481 121.223 0.031 0.000 2.376 114 L HA -0.195 4.146 4.340 0.001 0.000 0.219 114 L C 2.409 179.215 176.870 -0.107 0.000 1.133 114 L CA 0.636 55.440 54.840 -0.061 0.000 0.816 114 L CB -0.483 41.508 42.059 -0.113 0.000 0.933 114 L HN 0.275 nan 8.230 nan 0.000 0.449 115 Y N 1.090 121.243 120.300 -0.245 0.000 2.283 115 Y HA -0.273 4.277 4.550 0.001 0.000 0.285 115 Y C 2.182 178.041 175.900 -0.067 0.000 1.176 115 Y CA 1.411 59.385 58.100 -0.211 0.000 1.229 115 Y CB -0.531 37.885 38.460 -0.074 0.000 0.975 115 Y HN 0.117 nan 8.280 nan 0.000 0.537 116 G N -0.744 107.994 108.800 -0.103 0.000 2.484 116 G HA2 -0.153 3.807 3.960 0.001 0.000 0.218 116 G HA3 -0.153 3.807 3.960 0.001 0.000 0.218 116 G C 0.278 175.083 174.900 -0.158 0.000 1.130 116 G CA 0.586 45.603 45.100 -0.137 0.000 0.784 116 G HN 0.288 nan 8.290 nan 0.000 0.543 117 K N -0.088 120.226 120.400 -0.143 0.000 2.690 117 K HA 0.256 4.576 4.320 0.001 0.000 0.305 117 K C 0.728 177.260 176.600 -0.114 0.000 1.200 117 K CA -0.395 55.819 56.287 -0.121 0.000 1.071 117 K CB 0.337 32.789 32.500 -0.080 0.000 1.366 117 K HN -0.010 nan 8.250 nan 0.000 0.513 118 L N 1.418 122.563 121.223 -0.130 0.000 2.191 118 L HA -0.153 4.188 4.340 0.001 0.000 0.212 118 L C 1.310 178.129 176.870 -0.086 0.000 1.103 118 L CA 1.383 56.151 54.840 -0.120 0.000 0.769 118 L CB -0.285 41.704 42.059 -0.117 0.000 0.908 118 L HN 0.645 nan 8.230 nan 0.000 0.438 119 D N -0.148 120.209 120.400 -0.072 0.000 2.395 119 D HA 0.139 4.780 4.640 0.001 0.000 0.226 119 D C 0.592 176.859 176.300 -0.056 0.000 1.146 119 D CA -0.217 53.749 54.000 -0.057 0.000 0.830 119 D CB -0.038 40.733 40.800 -0.048 0.000 0.958 119 D HN 0.093 nan 8.370 nan 0.000 0.501 120 A N 0.772 123.555 122.820 -0.062 0.000 2.425 120 A HA 0.492 4.813 4.320 0.001 0.000 0.249 120 A C 0.924 178.469 177.584 -0.065 0.000 1.084 120 A CA -0.233 51.768 52.037 -0.059 0.000 0.781 120 A CB 0.076 19.043 19.000 -0.056 0.000 1.019 120 A HN 0.360 nan 8.150 nan 0.000 0.490 121 T N -0.172 114.343 114.554 -0.065 0.000 2.849 121 T HA 0.230 4.580 4.350 0.001 0.000 0.284 121 T C 0.434 175.076 174.700 -0.097 0.000 1.004 121 T CA -0.134 61.922 62.100 -0.073 0.000 1.021 121 T CB 0.652 69.483 68.868 -0.062 0.000 1.013 121 T HN 0.532 nan 8.240 nan 0.000 0.527 122 D N 0.854 121.181 120.400 -0.121 0.000 2.228 122 D HA -0.099 4.541 4.640 0.001 0.000 0.203 122 D C 1.845 178.049 176.300 -0.159 0.000 0.988 122 D CA 1.380 55.270 54.000 -0.183 0.000 0.864 122 D CB -0.044 40.641 40.800 -0.192 0.000 0.928 122 D HN 0.750 nan 8.370 nan 0.000 0.469 123 E N 0.776 120.913 120.200 -0.105 0.000 2.072 123 E HA -0.083 4.267 4.350 0.001 0.000 0.190 123 E C 2.017 178.576 176.600 -0.068 0.000 0.982 123 E CA 0.666 57.018 56.400 -0.080 0.000 0.803 123 E CB -0.170 29.492 29.700 -0.063 0.000 0.755 123 E HN 0.386 nan 8.360 nan 0.000 0.453 124 E N 0.497 120.658 120.200 -0.064 0.000 2.077 124 E HA -0.140 4.210 4.350 0.001 0.000 0.193 124 E C 2.125 178.704 176.600 -0.035 0.000 0.989 124 E CA 1.155 57.526 56.400 -0.048 0.000 0.800 124 E CB -0.056 29.616 29.700 -0.047 0.000 0.746 124 E HN 0.056 nan 8.360 nan 0.000 0.452 125 V N 1.503 121.382 119.914 -0.057 0.000 2.332 125 V HA -0.267 3.853 4.120 0.001 0.000 0.248 125 V C 2.216 178.325 176.094 0.025 0.000 1.055 125 V CA 1.602 63.879 62.300 -0.038 0.000 1.038 125 V CB -0.383 31.355 31.823 -0.142 0.000 0.651 125 V HN 0.254 nan 8.190 nan 0.000 0.450 126 I N -0.258 120.299 120.570 -0.022 0.000 2.286 126 I HA -0.220 3.950 4.170 0.001 0.000 0.245 126 I C 2.530 178.680 176.117 0.055 0.000 1.104 126 I CA 1.683 63.038 61.300 0.092 0.000 1.397 126 I CB -0.379 37.639 38.000 0.031 0.000 1.072 126 I HN 0.272 nan 8.210 nan 0.000 0.417 127 K N 1.630 122.026 120.400 -0.008 0.000 2.002 127 K HA -0.201 4.119 4.320 0.001 0.000 0.209 127 K C 2.235 178.839 176.600 0.006 0.000 1.048 127 K CA 1.688 57.958 56.287 -0.029 0.000 0.930 127 K CB -0.204 32.272 32.500 -0.039 0.000 0.714 127 K HN 0.247 nan 8.250 nan 0.000 0.438 128 A N 0.449 123.288 122.820 0.031 0.000 1.908 128 A HA -0.172 4.149 4.320 0.001 0.000 0.218 128 A C 2.304 179.935 177.584 0.079 0.000 1.181 128 A CA 2.313 54.376 52.037 0.044 0.000 0.627 128 A CB -1.264 17.764 19.000 0.048 0.000 0.818 128 A HN 0.509 nan 8.150 nan 0.000 0.445 129 T N -0.715 113.928 114.554 0.150 0.000 2.746 129 T HA -0.126 4.225 4.350 0.001 0.000 0.267 129 T C 1.960 176.764 174.700 0.172 0.000 1.039 129 T CA 1.895 64.128 62.100 0.223 0.000 1.142 129 T CB -0.217 68.927 68.868 0.460 0.000 0.866 129 T HN 0.580 nan 8.240 nan 0.000 0.444 130 K N 0.500 120.967 120.400 0.110 0.000 2.057 130 K HA 0.018 4.338 4.320 0.001 0.000 0.206 130 K C 2.688 179.294 176.600 0.010 0.000 1.050 130 K CA 1.299 57.605 56.287 0.032 0.000 0.935 130 K CB -0.118 32.322 32.500 -0.100 0.000 0.715 130 K HN 0.145 nan 8.250 nan 0.000 0.439 131 S N 0.921 116.621 115.700 0.001 0.000 2.382 131 S HA -0.130 4.340 4.470 0.001 0.000 0.228 131 S C 1.921 176.511 174.600 -0.018 0.000 1.027 131 S CA 1.285 59.474 58.200 -0.018 0.000 0.991 131 S CB -0.111 63.078 63.200 -0.019 0.000 0.823 131 S HN 0.422 nan 8.310 nan 0.000 0.469 132 A N 0.277 123.105 122.820 0.012 0.000 2.238 132 A HA 0.117 4.437 4.320 0.001 0.000 0.208 132 A C 0.585 178.174 177.584 0.009 0.000 1.177 132 A CA 0.198 52.241 52.037 0.009 0.000 0.804 132 A CB -0.119 18.906 19.000 0.041 0.000 0.823 132 A HN 0.310 nan 8.150 nan 0.000 0.482 133 Q N -2.124 117.684 119.800 0.014 0.000 2.487 133 Q HA -0.190 4.150 4.340 0.001 0.000 0.279 133 Q C 0.448 176.472 176.000 0.039 0.000 1.228 133 Q CA 1.077 56.889 55.803 0.016 0.000 0.873 133 Q CB -2.226 26.496 28.738 -0.028 0.000 1.260 133 Q HN 0.709 nan 8.270 nan 0.000 0.471 134 L N -2.090 119.172 121.223 0.066 0.000 2.701 134 L HA 0.094 4.434 4.340 0.001 0.000 0.238 134 L C 1.751 178.631 176.870 0.017 0.000 1.106 134 L CA -0.004 54.855 54.840 0.031 0.000 0.898 134 L CB -0.092 41.983 42.059 0.028 0.000 1.188 134 L HN 0.220 nan 8.230 nan 0.000 0.508 135 Y N 1.670 121.957 120.300 -0.022 0.000 2.097 135 Y HA -0.319 4.231 4.550 0.001 0.000 0.282 135 Y C 2.168 178.030 175.900 -0.065 0.000 1.152 135 Y CA 2.042 60.136 58.100 -0.010 0.000 1.136 135 Y CB 0.053 38.558 38.460 0.074 0.000 0.975 135 Y HN 0.215 nan 8.280 nan 0.000 0.498 136 D N -0.505 119.919 120.400 0.040 0.000 2.097 136 D HA -0.227 4.413 4.640 0.001 0.000 0.197 136 D C 2.632 178.853 176.300 -0.131 0.000 0.984 136 D CA 1.880 55.849 54.000 -0.051 0.000 0.826 136 D CB -1.194 39.634 40.800 0.046 0.000 0.973 136 D HN 0.375 nan 8.370 nan 0.000 0.460 137 F N 1.402 121.290 119.950 -0.103 0.000 2.087 137 F HA -0.201 4.326 4.527 0.001 0.000 0.299 137 F C 2.695 178.366 175.800 -0.215 0.000 1.100 137 F CA 1.418 59.345 58.000 -0.122 0.000 1.226 137 F CB -1.316 37.632 39.000 -0.086 0.000 0.983 137 F HN -0.033 nan 8.300 nan 0.000 0.479 138 I N -0.750 119.612 120.570 -0.346 0.000 2.233 138 I HA -0.177 3.993 4.170 0.001 0.000 0.243 138 I C 2.412 178.203 176.117 -0.544 0.000 1.093 138 I CA 1.643 62.607 61.300 -0.560 0.000 1.380 138 I CB -0.649 36.747 38.000 -1.007 0.000 1.067 138 I HN 0.321 nan 8.210 nan 0.000 0.413 139 E N 0.966 120.850 120.200 -0.527 0.000 2.204 139 E HA -0.118 4.232 4.350 0.001 0.000 0.195 139 E C 1.656 178.125 176.600 -0.219 0.000 0.990 139 E CA 1.011 57.180 56.400 -0.384 0.000 0.821 139 E CB -0.103 29.341 29.700 -0.428 0.000 0.750 139 E HN 0.432 nan 8.360 nan 0.000 0.477 140 A N -0.084 122.622 122.820 -0.190 0.000 2.411 140 A HA 0.235 4.555 4.320 0.001 0.000 0.251 140 A C 0.005 177.524 177.584 -0.108 0.000 1.317 140 A CA -0.100 51.867 52.037 -0.116 0.000 0.904 140 A CB -0.269 18.679 19.000 -0.086 0.000 0.993 140 A HN 0.090 nan 8.150 nan 0.000 0.504 141 L N -0.855 120.285 121.223 -0.138 0.000 2.325 141 L HA 0.346 4.686 4.340 0.001 0.000 0.278 141 L C -1.602 175.220 176.870 -0.080 0.000 1.023 141 L CA -2.255 52.519 54.840 -0.110 0.000 0.811 141 L CB 1.681 43.655 42.059 -0.141 0.000 1.249 141 L HN 0.016 nan 8.230 nan 0.000 0.431 142 P HA -0.243 nan 4.420 nan 0.000 0.214 142 P C 1.288 178.576 177.300 -0.020 0.000 1.172 142 P CA 1.915 64.997 63.100 -0.030 0.000 0.925 142 P CB 0.237 31.923 31.700 -0.022 0.000 0.793 143 K N -0.770 119.619 120.400 -0.019 0.000 2.459 143 K HA 0.042 4.362 4.320 0.001 0.000 0.193 143 K C 1.136 177.742 176.600 0.009 0.000 1.030 143 K CA 1.160 57.449 56.287 0.003 0.000 1.026 143 K CB -0.859 31.647 32.500 0.009 0.000 0.809 143 K HN 0.183 nan 8.250 nan 0.000 0.504 144 K N -2.304 118.065 120.400 -0.053 0.000 2.409 144 K HA -0.281 4.040 4.320 0.001 0.000 0.157 144 K C 1.324 177.799 176.600 -0.210 0.000 0.912 144 K CA 2.210 58.405 56.287 -0.152 0.000 0.367 144 K CB -1.504 30.966 32.500 -0.050 0.000 0.739 144 K HN 0.500 nan 8.250 nan 0.000 0.746 145 W N 1.737 123.029 121.300 -0.013 0.000 2.467 145 W HA -0.049 4.611 4.660 0.001 0.000 0.275 145 W C 1.768 178.301 176.519 0.023 0.000 1.239 145 W CA 0.995 58.346 57.345 0.009 0.000 1.266 145 W CB -0.052 29.417 29.460 0.016 0.000 1.112 145 W HN 0.361 nan 8.180 nan 0.000 0.576 146 D N -0.513 120.009 120.400 0.203 0.000 2.355 146 D HA -0.032 4.608 4.640 0.001 0.000 0.218 146 D C 0.383 176.724 176.300 0.068 0.000 1.004 146 D CA 0.730 54.806 54.000 0.125 0.000 0.880 146 D CB -0.567 40.292 40.800 0.098 0.000 0.911 146 D HN -0.067 nan 8.370 nan 0.000 0.528 147 T N 2.014 116.590 114.554 0.036 0.000 2.800 147 T HA -0.022 4.329 4.350 0.001 0.000 0.283 147 T C 0.923 175.636 174.700 0.022 0.000 0.999 147 T CA 0.223 62.326 62.100 0.006 0.000 1.176 147 T CB 0.631 69.478 68.868 -0.036 0.000 0.973 147 T HN 0.029 nan 8.240 nan 0.000 0.519 148 I N 4.042 124.621 120.570 0.014 0.000 2.395 148 I HA 0.321 4.491 4.170 0.001 0.000 0.289 148 I C 0.195 176.318 176.117 0.011 0.000 1.023 148 I CA -0.407 60.902 61.300 0.014 0.000 1.350 148 I CB 0.971 38.972 38.000 0.001 0.000 1.409 148 I HN 0.334 nan 8.210 nan 0.000 0.507 149 V N 4.983 124.910 119.914 0.023 0.000 3.126 149 V HA 0.495 4.615 4.120 0.001 0.000 0.314 149 V C 0.853 176.961 176.094 0.024 0.000 1.138 149 V CA -0.483 61.830 62.300 0.021 0.000 1.034 149 V CB 1.586 33.431 31.823 0.036 0.000 1.075 149 V HN 0.887 nan 8.190 nan 0.000 0.442 150 G N 0.220 109.027 108.800 0.012 0.000 2.607 150 G HA2 -0.115 3.846 3.960 0.001 0.000 0.215 150 G HA3 -0.115 3.846 3.960 0.001 0.000 0.215 150 G C 0.941 175.837 174.900 -0.007 0.000 1.275 150 G CA 1.183 46.282 45.100 -0.002 0.000 0.842 150 G HN 0.751 nan 8.290 nan 0.000 0.555 151 N N -0.690 118.003 118.700 -0.011 0.000 2.564 151 N HA 0.179 4.920 4.740 0.001 0.000 0.202 151 N C 0.995 176.495 175.510 -0.017 0.000 1.052 151 N CA 1.215 54.254 53.050 -0.017 0.000 0.872 151 N CB 0.325 38.798 38.487 -0.023 0.000 1.303 151 N HN 0.497 nan 8.380 nan 0.000 0.440 155 K N 3.472 123.866 120.400 -0.010 0.000 2.219 155 K HA 0.805 5.126 4.320 0.001 0.000 0.258 155 K C -1.345 175.251 176.600 -0.007 0.000 1.008 155 K CA 0.042 56.323 56.287 -0.009 0.000 0.928 155 K CB 0.538 33.032 32.500 -0.011 0.000 0.983 155 K HN 0.672 nan 8.250 nan 0.000 0.484 156 L N 0.999 122.219 121.223 -0.004 0.000 2.422 156 L HA 0.418 4.758 4.340 0.001 0.000 0.264 156 L C 0.579 177.451 176.870 0.002 0.000 0.984 156 L CA -1.153 53.687 54.840 0.000 0.000 0.819 156 L CB 2.603 44.666 42.059 0.006 0.000 1.330 156 L HN 0.936 nan 8.230 nan 0.000 0.410 157 S N 0.403 116.107 115.700 0.007 0.000 2.600 157 S HA 0.214 4.684 4.470 0.001 0.000 0.265 157 S C 1.263 175.872 174.600 0.014 0.000 1.325 157 S CA -0.043 58.162 58.200 0.008 0.000 1.002 157 S CB 1.378 64.586 63.200 0.013 0.000 0.921 157 S HN 0.828 nan 8.310 nan 0.000 0.554 158 G N 1.257 110.062 108.800 0.007 0.000 2.513 158 G HA2 -0.120 3.840 3.960 0.001 0.000 0.219 158 G HA3 -0.120 3.840 3.960 0.001 0.000 0.219 158 G C 1.389 176.313 174.900 0.039 0.000 1.160 158 G CA 0.846 45.952 45.100 0.011 0.000 0.767 158 G HN 1.070 nan 8.290 nan 0.000 0.571 159 G N 0.843 109.670 108.800 0.046 0.000 2.586 159 G HA2 -0.271 3.690 3.960 0.001 0.000 0.218 159 G HA3 -0.271 3.690 3.960 0.001 0.000 0.218 159 G C 1.613 176.588 174.900 0.124 0.000 1.216 159 G CA 1.399 46.556 45.100 0.096 0.000 0.786 159 G HN 0.513 nan 8.290 nan 0.000 0.583 160 E N -0.048 120.201 120.200 0.081 0.000 2.085 160 E HA -0.097 4.254 4.350 0.001 0.000 0.194 160 E C 2.732 179.371 176.600 0.065 0.000 0.994 160 E CA 0.895 57.335 56.400 0.067 0.000 0.801 160 E CB -0.117 29.605 29.700 0.037 0.000 0.743 160 E HN 0.357 nan 8.360 nan 0.000 0.453 161 R N 0.333 120.865 120.500 0.054 0.000 2.083 161 R HA -0.192 4.148 4.340 0.001 0.000 0.237 161 R C 2.487 178.822 176.300 0.059 0.000 1.137 161 R CA 1.652 57.779 56.100 0.046 0.000 0.951 161 R CB -0.221 30.093 30.300 0.022 0.000 0.851 161 R HN 0.223 nan 8.270 nan 0.000 0.434 162 Q N 0.569 120.420 119.800 0.084 0.000 2.119 162 Q HA -0.128 4.212 4.340 0.001 0.000 0.201 162 Q C 1.862 177.931 176.000 0.116 0.000 0.972 162 Q CA 1.282 57.147 55.803 0.103 0.000 0.847 162 Q CB 0.173 29.017 28.738 0.177 0.000 0.903 162 Q HN 0.266 nan 8.270 nan 0.000 0.433 163 R N -0.111 120.472 120.500 0.139 0.000 2.237 163 R HA -0.064 4.277 4.340 0.001 0.000 0.219 163 R C 2.097 178.440 176.300 0.072 0.000 1.080 163 R CA 0.799 56.958 56.100 0.098 0.000 0.995 163 R CB -0.152 30.204 30.300 0.094 0.000 0.875 163 R HN 0.379 nan 8.270 nan 0.000 0.462 164 I N 0.755 121.370 120.570 0.075 0.000 2.202 164 I HA -0.240 3.931 4.170 0.001 0.000 0.242 164 I C 2.638 178.802 176.117 0.078 0.000 1.091 164 I CA 1.146 62.497 61.300 0.084 0.000 1.368 164 I CB -0.457 37.600 38.000 0.094 0.000 1.058 164 I HN 0.140 nan 8.210 nan 0.000 0.410 165 A N 1.152 124.004 122.820 0.054 0.000 1.917 165 A HA -0.238 4.082 4.320 0.001 0.000 0.219 165 A C 2.288 179.871 177.584 -0.001 0.000 1.182 165 A CA 1.807 53.856 52.037 0.020 0.000 0.633 165 A CB -0.951 18.028 19.000 -0.035 0.000 0.819 165 A HN 0.409 nan 8.150 nan 0.000 0.448 166 I N -0.509 120.063 120.570 0.003 0.000 2.142 166 I HA -0.286 3.885 4.170 0.001 0.000 0.240 166 I C 3.031 179.165 176.117 0.029 0.000 1.078 166 I CA 1.067 62.375 61.300 0.014 0.000 1.343 166 I CB -0.458 37.560 38.000 0.032 0.000 1.046 166 I HN 0.372 nan 8.210 nan 0.000 0.405 167 A N 0.943 123.792 122.820 0.048 0.000 1.892 167 A HA -0.255 4.065 4.320 0.001 0.000 0.218 167 A C 2.410 180.028 177.584 0.056 0.000 1.188 167 A CA 1.762 53.837 52.037 0.064 0.000 0.631 167 A CB -0.694 18.366 19.000 0.100 0.000 0.822 167 A HN 0.324 nan 8.150 nan 0.000 0.447 168 R N -1.124 119.413 120.500 0.062 0.000 2.080 168 R HA -0.203 4.138 4.340 0.001 0.000 0.236 168 R C 2.438 178.746 176.300 0.014 0.000 1.137 168 R CA 1.613 57.743 56.100 0.050 0.000 0.943 168 R CB -1.264 29.088 30.300 0.086 0.000 0.846 168 R HN 0.702 nan 8.270 nan 0.000 0.431 169 C N 1.147 120.451 119.300 0.007 0.000 2.413 169 C HA -0.091 4.369 4.460 0.001 0.000 0.276 169 C C 2.651 177.641 174.990 -0.000 0.000 1.236 169 C CA 0.796 59.811 59.018 -0.004 0.000 1.735 169 C CB -1.068 26.666 27.740 -0.010 0.000 2.031 169 C HN 0.435 nan 8.230 nan 0.000 0.474 170 L N 0.228 121.455 121.223 0.007 0.000 2.141 170 L HA -0.109 4.231 4.340 0.001 0.000 0.209 170 L C 2.647 179.513 176.870 -0.007 0.000 1.094 170 L CA 1.106 55.947 54.840 0.002 0.000 0.763 170 L CB -0.517 41.546 42.059 0.007 0.000 0.908 170 L HN 0.426 nan 8.230 nan 0.000 0.437 171 L N 0.569 121.789 121.223 -0.006 0.000 2.043 171 L HA -0.267 4.073 4.340 0.001 0.000 0.212 171 L C 2.700 179.554 176.870 -0.028 0.000 1.075 171 L CA 1.901 56.731 54.840 -0.016 0.000 0.752 171 L CB -0.660 41.389 42.059 -0.017 0.000 0.891 171 L HN 0.286 nan 8.230 nan 0.000 0.432 172 K N -0.316 120.066 120.400 -0.029 0.000 2.504 172 K HA -0.025 4.295 4.320 0.001 0.000 0.199 172 K C 0.478 177.064 176.600 -0.023 0.000 1.028 172 K CA 0.546 56.815 56.287 -0.030 0.000 1.164 172 K CB -0.997 31.484 32.500 -0.032 0.000 0.877 172 K HN 0.406 nan 8.250 nan 0.000 0.508 173 D N 1.282 121.669 120.400 -0.023 0.000 2.894 173 D HA -0.115 4.526 4.640 0.001 0.000 0.216 173 D C -2.136 174.154 176.300 -0.017 0.000 1.245 173 D CA 0.692 54.678 54.000 -0.024 0.000 0.728 173 D CB -0.414 40.365 40.800 -0.035 0.000 0.924 173 D HN 0.505 nan 8.370 nan 0.000 0.395 174 P HA 0.155 nan 4.420 nan 0.000 0.279 174 P C 0.346 177.648 177.300 0.003 0.000 1.239 174 P CA -0.530 62.571 63.100 0.002 0.000 0.789 174 P CB 1.222 32.929 31.700 0.012 0.000 0.933 175 K N 1.377 121.781 120.400 0.008 0.000 2.356 175 K HA 0.301 4.621 4.320 0.001 0.000 0.195 175 K C 0.710 177.319 176.600 0.015 0.000 1.037 175 K CA 0.199 56.492 56.287 0.011 0.000 1.014 175 K CB 0.063 32.578 32.500 0.024 0.000 0.815 175 K HN 0.523 nan 8.250 nan 0.000 0.507 176 I N 0.925 121.503 120.570 0.014 0.000 2.465 176 I HA 0.220 4.390 4.170 0.001 0.000 0.291 176 I C -0.832 175.305 176.117 0.034 0.000 1.014 176 I CA -1.065 60.247 61.300 0.019 0.000 1.093 176 I CB 2.422 40.428 38.000 0.009 0.000 1.267 176 I HN -0.415 nan 8.210 nan 0.000 0.431 177 V N 7.078 127.019 119.914 0.045 0.000 2.407 177 V HA 0.426 4.546 4.120 0.001 0.000 0.291 177 V C -0.046 176.099 176.094 0.085 0.000 1.018 177 V CA -0.486 61.853 62.300 0.066 0.000 0.842 177 V CB 1.784 33.664 31.823 0.094 0.000 0.996 177 V HN 0.477 nan 8.190 nan 0.000 0.426 178 I N 5.468 126.076 120.570 0.063 0.000 2.312 178 I HA 0.359 4.530 4.170 0.001 0.000 0.291 178 I C -0.648 175.528 176.117 0.098 0.000 1.031 178 I CA 0.067 61.408 61.300 0.069 0.000 1.293 178 I CB 0.565 38.574 38.000 0.014 0.000 1.403 178 I HN 0.539 nan 8.210 nan 0.000 0.484 179 F N 6.000 125.954 119.950 0.008 0.000 2.445 179 F HA 0.340 4.867 4.527 0.001 0.000 0.348 179 F C -0.229 175.602 175.800 0.052 0.000 1.125 179 F CA -0.740 57.279 58.000 0.031 0.000 0.983 179 F CB 0.956 39.975 39.000 0.033 0.000 1.198 179 F HN 0.359 nan 8.300 nan 0.000 0.436 180 D N 5.999 126.478 120.400 0.132 0.000 2.359 180 D HA 0.092 4.732 4.640 0.001 0.000 0.230 180 D C -0.349 176.109 176.300 0.264 0.000 1.118 180 D CA -0.046 54.062 54.000 0.179 0.000 0.844 180 D CB 0.919 41.756 40.800 0.063 0.000 1.059 180 D HN 0.583 nan 8.370 nan 0.000 0.493 181 E N 1.228 121.680 120.200 0.419 0.000 2.417 181 E HA 0.283 4.634 4.350 0.001 0.000 0.261 181 E C -0.297 176.469 176.600 0.277 0.000 1.000 181 E CA -0.074 56.600 56.400 0.456 0.000 0.919 181 E CB 1.024 30.979 29.700 0.425 0.000 0.955 181 E HN 0.415 nan 8.360 nan 0.000 0.455 182 A N 2.984 125.920 122.820 0.194 0.000 2.279 182 A HA 0.311 4.631 4.320 0.001 0.000 0.303 182 A C 0.282 177.817 177.584 -0.082 0.000 1.108 182 A CA -0.660 51.398 52.037 0.035 0.000 0.830 182 A CB 0.633 19.650 19.000 0.029 0.000 1.106 182 A HN 0.692 nan 8.150 nan 0.000 0.493 183 T N -0.202 114.227 114.554 -0.207 0.000 2.939 183 T HA 0.422 4.773 4.350 0.001 0.000 0.312 183 T C 0.776 175.375 174.700 -0.168 0.000 1.064 183 T CA 0.203 62.109 62.100 -0.323 0.000 1.136 183 T CB -0.444 68.293 68.868 -0.218 0.000 1.035 183 T HN 1.512 nan 8.240 nan 0.000 0.538 188 S N 2.826 118.544 115.700 0.031 0.000 2.383 188 S HA -0.198 4.273 4.470 0.001 0.000 0.229 188 S C 1.686 176.339 174.600 0.089 0.000 1.030 188 S CA 1.610 59.836 58.200 0.043 0.000 1.002 188 S CB 0.062 63.272 63.200 0.015 0.000 0.829 188 S HN 0.621 nan 8.310 nan 0.000 0.467 189 K N 1.382 121.834 120.400 0.087 0.000 2.026 189 K HA -0.141 4.179 4.320 0.001 0.000 0.208 189 K C 2.248 178.947 176.600 0.166 0.000 1.048 189 K CA 1.994 58.363 56.287 0.137 0.000 0.929 189 K CB -0.668 31.889 32.500 0.096 0.000 0.713 189 K HN 0.431 nan 8.250 nan 0.000 0.439 190 T N -2.215 112.408 114.554 0.115 0.000 2.995 190 T HA -0.015 4.335 4.350 0.001 0.000 0.269 190 T C 2.044 176.838 174.700 0.156 0.000 1.091 190 T CA 1.428 63.600 62.100 0.120 0.000 1.128 190 T CB -0.316 68.603 68.868 0.086 0.000 0.891 190 T HN 0.467 nan 8.240 nan 0.000 0.492 191 E N 0.370 120.653 120.200 0.138 0.000 2.152 191 E HA -0.012 4.338 4.350 0.001 0.000 0.192 191 E C 1.745 178.498 176.600 0.256 0.000 0.983 191 E CA 1.015 57.499 56.400 0.139 0.000 0.818 191 E CB -1.155 28.586 29.700 0.068 0.000 0.758 191 E HN 0.760 nan 8.360 nan 0.000 0.467 192 Y N 0.995 121.355 120.300 0.099 0.000 2.145 192 Y HA -0.048 4.503 4.550 0.001 0.000 0.286 192 Y C 2.194 178.161 175.900 0.112 0.000 1.145 192 Y CA 1.682 59.839 58.100 0.094 0.000 1.148 192 Y CB -0.368 38.127 38.460 0.058 0.000 0.981 192 Y HN 0.180 nan 8.280 nan 0.000 0.507 193 L N -1.390 119.836 121.223 0.005 0.000 2.083 193 L HA -0.214 4.126 4.340 0.001 0.000 0.209 193 L C 2.397 179.251 176.870 -0.027 0.000 1.083 193 L CA 1.602 56.385 54.840 -0.096 0.000 0.752 193 L CB -0.879 41.192 42.059 0.019 0.000 0.899 193 L HN 0.251 nan 8.230 nan 0.000 0.433 194 F N 0.971 120.901 119.950 -0.033 0.000 2.134 194 F HA -0.282 4.246 4.527 0.001 0.000 0.299 194 F C 2.788 178.568 175.800 -0.033 0.000 1.097 194 F CA 1.893 59.896 58.000 0.005 0.000 1.264 194 F CB -0.162 38.868 39.000 0.051 0.000 1.001 194 F HN 0.064 nan 8.300 nan 0.000 0.479 195 Q N 0.549 120.466 119.800 0.195 0.000 2.167 195 Q HA -0.216 4.124 4.340 0.001 0.000 0.202 195 Q C 2.048 177.963 176.000 -0.141 0.000 0.970 195 Q CA 1.610 57.449 55.803 0.060 0.000 0.855 195 Q CB -0.100 28.737 28.738 0.165 0.000 0.911 195 Q HN 0.456 nan 8.270 nan 0.000 0.438 196 K N 0.140 120.399 120.400 -0.236 0.000 2.025 196 K HA -0.072 4.249 4.320 0.001 0.000 0.207 196 K C 2.162 178.642 176.600 -0.199 0.000 1.049 196 K CA 1.103 57.239 56.287 -0.251 0.000 0.933 196 K CB -0.221 32.056 32.500 -0.372 0.000 0.714 196 K HN 0.266 nan 8.250 nan 0.000 0.438 197 A N 1.011 123.700 122.820 -0.218 0.000 1.917 197 A HA -0.184 4.136 4.320 0.001 0.000 0.219 197 A C 2.362 179.802 177.584 -0.240 0.000 1.182 197 A CA 1.787 53.701 52.037 -0.205 0.000 0.633 197 A CB -0.855 18.019 19.000 -0.210 0.000 0.819 197 A HN 0.100 nan 8.150 nan 0.000 0.448 198 V N -0.290 119.404 119.914 -0.367 0.000 2.358 198 V HA -0.263 3.858 4.120 0.001 0.000 0.246 198 V C 2.402 178.378 176.094 -0.197 0.000 1.047 198 V CA 2.328 64.422 62.300 -0.344 0.000 1.035 198 V CB -0.809 30.729 31.823 -0.474 0.000 0.658 198 V HN 0.663 nan 8.190 nan 0.000 0.452 199 E N -0.308 119.800 120.200 -0.154 0.000 2.118 199 E HA -0.270 4.080 4.350 0.001 0.000 0.195 199 E C 2.070 178.622 176.600 -0.079 0.000 0.992 199 E CA 1.540 57.882 56.400 -0.096 0.000 0.804 199 E CB -0.170 29.487 29.700 -0.072 0.000 0.741 199 E HN 0.650 nan 8.360 nan 0.000 0.458 200 D N 0.491 120.838 120.400 -0.089 0.000 2.091 200 D HA -0.144 4.496 4.640 0.001 0.000 0.199 200 D C 2.156 178.422 176.300 -0.056 0.000 0.980 200 D CA 0.590 54.550 54.000 -0.067 0.000 0.831 200 D CB 0.041 40.801 40.800 -0.067 0.000 0.987 200 D HN 0.106 nan 8.370 nan 0.000 0.460 201 L N 1.976 123.160 121.223 -0.064 0.000 2.043 201 L HA -0.179 4.161 4.340 0.001 0.000 0.212 201 L C 2.525 179.376 176.870 -0.032 0.000 1.075 201 L CA 1.981 56.799 54.840 -0.038 0.000 0.752 201 L CB -0.578 41.467 42.059 -0.023 0.000 0.891 201 L HN 0.111 nan 8.230 nan 0.000 0.432 202 R N -0.606 119.864 120.500 -0.051 0.000 2.299 202 R HA 0.002 4.342 4.340 0.001 0.000 0.197 202 R C 0.649 176.937 176.300 -0.020 0.000 0.971 202 R CA 0.201 56.277 56.100 -0.040 0.000 1.030 202 R CB -0.534 29.728 30.300 -0.063 0.000 0.932 202 R HN 0.093 nan 8.270 nan 0.000 0.477 203 K N 2.202 122.589 120.400 -0.022 0.000 2.378 203 K HA 0.030 4.350 4.320 0.001 0.000 0.288 203 K C -0.413 176.185 176.600 -0.003 0.000 1.057 203 K CA 0.156 56.439 56.287 -0.007 0.000 0.971 203 K CB -0.381 32.110 32.500 -0.015 0.000 0.975 203 K HN 0.618 nan 8.250 nan 0.000 0.475 204 N N 1.995 120.712 118.700 0.029 0.000 2.818 204 N HA -0.153 4.587 4.740 0.001 0.000 0.250 204 N C -0.621 174.898 175.510 0.016 0.000 1.108 204 N CA 1.096 54.167 53.050 0.036 0.000 0.745 204 N CB -0.885 37.573 38.487 -0.048 0.000 1.104 204 N HN 0.723 nan 8.380 nan 0.000 0.557 205 R N -0.799 119.712 120.500 0.020 0.000 2.836 205 R HA 0.517 4.858 4.340 0.001 0.000 0.269 205 R C -0.570 175.741 176.300 0.019 0.000 1.010 205 R CA -0.622 55.487 56.100 0.015 0.000 0.930 205 R CB 1.306 31.610 30.300 0.006 0.000 1.218 205 R HN -0.119 nan 8.270 nan 0.000 0.473 206 T N 2.264 116.828 114.554 0.018 0.000 2.733 206 T HA 0.331 4.681 4.350 0.001 0.000 0.294 206 T C -0.822 173.884 174.700 0.010 0.000 0.956 206 T CA -0.444 61.661 62.100 0.009 0.000 0.987 206 T CB 0.640 69.510 68.868 0.002 0.000 0.920 206 T HN 0.098 nan 8.240 nan 0.000 0.470 207 L N 5.174 126.396 121.223 -0.000 0.000 2.305 207 L HA 0.579 4.919 4.340 0.001 0.000 0.284 207 L C -0.831 176.033 176.870 -0.009 0.000 1.013 207 L CA -0.604 54.240 54.840 0.005 0.000 0.819 207 L CB 0.813 42.861 42.059 -0.018 0.000 1.227 207 L HN 0.625 nan 8.230 nan 0.000 0.417 208 I N 6.738 127.316 120.570 0.013 0.000 2.306 208 I HA 0.320 4.490 4.170 0.001 0.000 0.288 208 I C -0.417 175.725 176.117 0.043 0.000 1.036 208 I CA -0.331 60.963 61.300 -0.010 0.000 1.221 208 I CB 0.781 38.770 38.000 -0.017 0.000 1.385 208 I HN 0.467 nan 8.210 nan 0.000 0.472 209 I N 7.249 127.824 120.570 0.008 0.000 2.304 209 I HA 0.314 4.484 4.170 0.001 0.000 0.291 209 I C 0.075 176.222 176.117 0.050 0.000 1.018 209 I CA -0.517 60.813 61.300 0.050 0.000 1.260 209 I CB 1.091 39.050 38.000 -0.069 0.000 1.390 209 I HN 0.414 nan 8.210 nan 0.000 0.475 210 I N 6.519 127.155 120.570 0.110 0.000 2.363 210 I HA 0.376 4.547 4.170 0.001 0.000 0.292 210 I C 0.523 176.718 176.117 0.129 0.000 1.075 210 I CA 0.358 61.714 61.300 0.094 0.000 1.333 210 I CB 0.521 38.581 38.000 0.100 0.000 1.415 210 I HN 0.660 nan 8.210 nan 0.000 0.502 211 A N 5.871 128.743 122.820 0.087 0.000 2.454 211 A HA 0.539 4.859 4.320 0.001 0.000 0.302 211 A C 0.374 178.000 177.584 0.070 0.000 1.079 211 A CA -0.612 51.462 52.037 0.062 0.000 0.731 211 A CB 0.975 19.972 19.000 -0.005 0.000 1.299 211 A HN 0.818 nan 8.150 nan 0.000 0.413 212 H N 0.218 119.303 119.070 0.026 0.000 2.379 212 H HA 0.579 5.136 4.556 0.001 0.000 0.308 212 H C 0.871 176.184 175.328 -0.023 0.000 1.047 212 H CA 1.203 57.251 56.048 -0.000 0.000 1.371 212 H CB -0.087 29.670 29.762 -0.009 0.000 1.449 212 H HN 1.787 nan 8.280 nan 0.000 0.564 217 I N 3.324 123.905 120.570 0.017 0.000 2.142 217 I HA -0.127 4.044 4.170 0.001 0.000 0.240 217 I C 3.196 179.342 176.117 0.048 0.000 1.078 217 I CA 2.222 63.566 61.300 0.073 0.000 1.343 217 I CB -1.248 36.867 38.000 0.192 0.000 1.046 217 I HN 0.761 nan 8.210 nan 0.000 0.405 218 S N 1.143 116.851 115.700 0.014 0.000 2.419 218 S HA -0.176 4.294 4.470 0.001 0.000 0.233 218 S C 1.920 176.432 174.600 -0.146 0.000 1.016 218 S CA 1.426 59.484 58.200 -0.236 0.000 0.974 218 S CB -0.864 62.025 63.200 -0.518 0.000 0.786 218 S HN 0.743 nan 8.310 nan 0.000 0.492 219 S N 1.427 117.086 115.700 -0.068 0.000 2.562 219 S HA 0.505 4.975 4.470 0.001 0.000 0.221 219 S C 0.810 175.387 174.600 -0.037 0.000 0.975 219 S CA 0.019 58.193 58.200 -0.044 0.000 0.918 219 S CB -0.586 62.596 63.200 -0.030 0.000 0.772 219 S HN 0.800 nan 8.310 nan 0.000 0.531 220 A N 1.490 124.287 122.820 -0.039 0.000 2.425 220 A HA 0.432 4.753 4.320 0.001 0.000 0.249 220 A C 0.925 178.486 177.584 -0.038 0.000 1.084 220 A CA -0.434 51.578 52.037 -0.043 0.000 0.781 220 A CB 0.182 19.153 19.000 -0.048 0.000 1.019 220 A HN 0.326 nan 8.150 nan 0.000 0.490 221 E N 0.586 120.765 120.200 -0.034 0.000 2.152 221 E HA -0.028 4.322 4.350 0.001 0.000 0.192 221 E C 0.642 177.223 176.600 -0.032 0.000 0.983 221 E CA 1.539 57.925 56.400 -0.024 0.000 0.818 221 E CB 0.061 29.755 29.700 -0.009 0.000 0.758 221 E HN 0.734 nan 8.360 nan 0.000 0.467 222 S N -0.474 115.198 115.700 -0.046 0.000 2.548 222 S HA 0.641 5.112 4.470 0.001 0.000 0.286 222 S C -0.565 173.975 174.600 -0.099 0.000 1.098 222 S CA -1.003 57.156 58.200 -0.067 0.000 0.930 222 S CB 1.492 64.665 63.200 -0.046 0.000 1.070 222 S HN 0.042 nan 8.310 nan 0.000 0.480 223 I N 2.097 122.590 120.570 -0.128 0.000 2.433 223 I HA 0.473 4.643 4.170 0.001 0.000 0.292 223 I C -0.866 175.161 176.117 -0.151 0.000 1.001 223 I CA -0.847 60.370 61.300 -0.139 0.000 1.119 223 I CB 1.751 39.636 38.000 -0.191 0.000 1.289 223 I HN 0.599 nan 8.210 nan 0.000 0.438 224 I N 6.786 127.269 120.570 -0.145 0.000 2.354 224 I HA 0.287 4.458 4.170 0.001 0.000 0.286 224 I C -0.774 175.298 176.117 -0.075 0.000 1.007 224 I CA -0.659 60.553 61.300 -0.147 0.000 1.167 224 I CB 1.682 39.516 38.000 -0.277 0.000 1.320 224 I HN 0.344 nan 8.210 nan 0.000 0.458 225 L N 8.291 129.497 121.223 -0.029 0.000 2.264 225 L HA 0.539 4.879 4.340 0.001 0.000 0.289 225 L C -0.914 175.966 176.870 0.016 0.000 1.044 225 L CA 0.075 54.928 54.840 0.022 0.000 0.807 225 L CB 0.760 42.872 42.059 0.089 0.000 1.192 225 L HN 0.460 nan 8.230 nan 0.000 0.425 226 L N 5.239 126.471 121.223 0.014 0.000 2.334 226 L HA 0.579 4.919 4.340 0.001 0.000 0.272 226 L C -0.274 176.625 176.870 0.049 0.000 1.020 226 L CA -0.637 54.222 54.840 0.032 0.000 0.812 226 L CB 1.686 43.763 42.059 0.029 0.000 1.264 226 L HN 0.677 nan 8.230 nan 0.000 0.439 227 N N 2.624 121.366 118.700 0.069 0.000 2.549 227 N HA 0.134 4.875 4.740 0.001 0.000 0.290 227 N C -1.077 174.484 175.510 0.085 0.000 1.122 227 N CA -0.371 52.734 53.050 0.092 0.000 0.885 227 N CB 1.278 39.822 38.487 0.096 0.000 1.455 227 N HN 0.575 nan 8.380 nan 0.000 0.521 228 K N 2.405 122.857 120.400 0.088 0.000 3.096 228 K HA -0.217 4.104 4.320 0.001 0.000 0.266 228 K C 0.635 177.281 176.600 0.075 0.000 1.043 228 K CA 0.960 57.288 56.287 0.068 0.000 0.758 228 K CB -1.562 30.967 32.500 0.048 0.000 1.260 228 K HN 1.014 nan 8.250 nan 0.000 0.481 229 G N -0.338 108.517 108.800 0.092 0.000 2.176 229 G HA2 -0.311 3.649 3.960 0.001 0.000 0.253 229 G HA3 -0.311 3.649 3.960 0.001 0.000 0.253 229 G C -0.162 174.803 174.900 0.107 0.000 0.979 229 G CA 0.685 45.850 45.100 0.109 0.000 0.641 229 G HN 0.316 nan 8.290 nan 0.000 0.530 230 K N -0.038 120.417 120.400 0.091 0.000 2.316 230 K HA 0.610 4.931 4.320 0.001 0.000 0.251 230 K C 0.124 176.771 176.600 0.079 0.000 0.934 230 K CA -1.049 55.291 56.287 0.089 0.000 0.802 230 K CB 2.081 34.626 32.500 0.076 0.000 1.171 230 K HN 0.154 nan 8.250 nan 0.000 0.426 231 I N 3.589 124.209 120.570 0.083 0.000 2.505 231 I HA -0.085 4.085 4.170 0.001 0.000 0.287 231 I C 1.553 177.704 176.117 0.056 0.000 1.104 231 I CA -0.076 61.262 61.300 0.064 0.000 1.387 231 I CB 0.608 38.655 38.000 0.078 0.000 1.404 231 I HN 0.524 nan 8.210 nan 0.000 0.528 232 V N 2.153 122.096 119.914 0.048 0.000 2.949 232 V HA 0.263 4.383 4.120 0.001 0.000 0.245 232 V C 0.619 176.735 176.094 0.037 0.000 1.086 232 V CA 0.649 62.977 62.300 0.047 0.000 1.097 232 V CB -0.412 31.444 31.823 0.055 0.000 0.762 232 V HN 0.760 nan 8.190 nan 0.000 0.470 233 E N 0.001 120.216 120.200 0.026 0.000 2.392 233 E HA 0.701 5.051 4.350 0.001 0.000 0.279 233 E C -1.244 175.339 176.600 -0.029 0.000 0.964 233 E CA -0.806 55.596 56.400 0.003 0.000 0.777 233 E CB 2.762 32.469 29.700 0.013 0.000 1.249 233 E HN 0.348 nan 8.360 nan 0.000 0.449 234 K N 0.876 121.242 120.400 -0.057 0.000 2.580 234 K HA 0.630 4.950 4.320 0.001 0.000 0.258 234 K C -1.103 175.443 176.600 -0.090 0.000 0.936 234 K CA -0.242 56.002 56.287 -0.072 0.000 0.852 234 K CB 1.708 34.196 32.500 -0.019 0.000 1.329 234 K HN 0.711 nan 8.250 nan 0.000 0.430 235 G N 0.897 109.621 108.800 -0.127 0.000 2.344 235 G HA2 0.178 4.138 3.960 0.001 0.000 0.282 235 G HA3 0.178 4.138 3.960 0.001 0.000 0.282 235 G C -0.817 173.990 174.900 -0.155 0.000 1.281 235 G CA -0.208 44.819 45.100 -0.121 0.000 0.877 235 G HN 0.774 nan 8.290 nan 0.000 0.494 236 T N -2.796 111.677 114.554 -0.135 0.000 2.816 236 T HA 0.397 4.747 4.350 0.001 0.000 0.282 236 T C 1.312 175.898 174.700 -0.191 0.000 0.993 236 T CA 1.022 63.048 62.100 -0.123 0.000 0.994 236 T CB 1.360 70.180 68.868 -0.079 0.000 1.025 236 T HN 0.990 nan 8.240 nan 0.000 0.529 237 H N 1.377 120.306 119.070 -0.235 0.000 2.293 237 H HA 0.005 4.561 4.556 0.001 0.000 0.300 237 H C 2.442 177.618 175.328 -0.254 0.000 1.082 237 H CA 3.245 59.118 56.048 -0.291 0.000 1.308 237 H CB -0.869 28.757 29.762 -0.227 0.000 1.375 237 H HN 0.801 nan 8.280 nan 0.000 0.495 238 K N 0.846 121.041 120.400 -0.341 0.000 2.034 238 K HA -0.209 4.112 4.320 0.001 0.000 0.214 238 K C 2.104 178.549 176.600 -0.259 0.000 1.051 238 K CA 2.042 58.146 56.287 -0.304 0.000 0.931 238 K CB -1.191 31.227 32.500 -0.137 0.000 0.715 238 K HN 0.574 nan 8.250 nan 0.000 0.446 239 D N 0.374 120.654 120.400 -0.199 0.000 2.149 239 D HA -0.083 4.558 4.640 0.001 0.000 0.198 239 D C 1.946 178.137 176.300 -0.183 0.000 0.990 239 D CA 1.195 55.098 54.000 -0.161 0.000 0.839 239 D CB -0.116 40.609 40.800 -0.125 0.000 0.948 239 D HN 0.432 nan 8.370 nan 0.000 0.460 240 L N 0.072 121.129 121.223 -0.277 0.000 2.109 240 L HA -0.086 4.255 4.340 0.001 0.000 0.207 240 L C 2.469 179.283 176.870 -0.093 0.000 1.086 240 L CA 0.387 55.064 54.840 -0.272 0.000 0.760 240 L CB -0.239 41.415 42.059 -0.675 0.000 0.910 240 L HN 0.053 nan 8.230 nan 0.000 0.437 241 L N 0.378 121.499 121.223 -0.169 0.000 1.976 241 L HA -0.256 4.084 4.340 0.001 0.000 0.209 241 L C 3.255 180.073 176.870 -0.088 0.000 1.071 241 L CA 2.001 56.764 54.840 -0.128 0.000 0.746 241 L CB -1.082 40.792 42.059 -0.308 0.000 0.890 241 L HN 0.211 nan 8.230 nan 0.000 0.432 242 K N 0.353 120.684 120.400 -0.116 0.000 2.127 242 K HA -0.242 4.078 4.320 0.001 0.000 0.208 242 K C 1.985 178.559 176.600 -0.043 0.000 1.047 242 K CA 2.211 58.455 56.287 -0.072 0.000 0.927 242 K CB -1.471 30.984 32.500 -0.076 0.000 0.716 242 K HN 0.282 nan 8.250 nan 0.000 0.450 243 L N 0.638 121.835 121.223 -0.043 0.000 2.261 243 L HA -0.070 4.271 4.340 0.001 0.000 0.216 243 L C 0.805 177.678 176.870 0.005 0.000 1.114 243 L CA 1.562 56.391 54.840 -0.019 0.000 0.777 243 L CB -0.617 41.428 42.059 -0.023 0.000 0.910 243 L HN 0.714 nan 8.230 nan 0.000 0.440 244 N N -0.912 117.796 118.700 0.013 0.000 2.705 244 N HA -0.158 4.583 4.740 0.001 0.000 0.255 244 N C 0.077 175.613 175.510 0.043 0.000 1.008 244 N CA 0.800 53.868 53.050 0.030 0.000 0.742 244 N CB -0.999 37.499 38.487 0.018 0.000 0.906 244 N HN 0.602 nan 8.380 nan 0.000 0.541 245 G N -0.660 108.178 108.800 0.063 0.000 3.211 245 G HA2 0.312 4.272 3.960 0.001 0.000 0.167 245 G HA3 0.312 4.272 3.960 0.001 0.000 0.167 245 G C 0.342 175.297 174.900 0.092 0.000 1.212 245 G CA -0.035 45.107 45.100 0.069 0.000 0.928 245 G HN 0.272 nan 8.290 nan 0.000 0.607 246 E N -1.156 119.103 120.200 0.099 0.000 2.058 246 E HA -0.179 4.171 4.350 0.001 0.000 0.194 246 E C 1.978 178.653 176.600 0.125 0.000 0.997 246 E CA 1.293 57.755 56.400 0.103 0.000 0.801 246 E CB -0.211 29.547 29.700 0.098 0.000 0.746 246 E HN 0.444 nan 8.360 nan 0.000 0.450 247 Y N 0.871 121.195 120.300 0.040 0.000 2.165 247 Y HA -0.263 4.287 4.550 0.001 0.000 0.286 247 Y C 2.143 178.107 175.900 0.108 0.000 1.155 247 Y CA 1.665 59.802 58.100 0.061 0.000 1.164 247 Y CB -0.274 38.204 38.460 0.029 0.000 0.978 247 Y HN 0.019 nan 8.280 nan 0.000 0.513 248 A N 0.060 122.997 122.820 0.195 0.000 1.902 248 A HA -0.225 4.096 4.320 0.001 0.000 0.217 248 A C 2.255 179.897 177.584 0.098 0.000 1.181 248 A CA 1.805 53.922 52.037 0.133 0.000 0.623 248 A CB -0.903 18.160 19.000 0.105 0.000 0.818 248 A HN 0.640 nan 8.150 nan 0.000 0.443 249 E N -0.252 119.991 120.200 0.072 0.000 2.051 249 E HA -0.214 4.136 4.350 0.001 0.000 0.192 249 E C 2.101 178.715 176.600 0.022 0.000 0.991 249 E CA 1.588 58.020 56.400 0.053 0.000 0.799 249 E CB -0.255 29.477 29.700 0.054 0.000 0.748 249 E HN 0.658 nan 8.360 nan 0.000 0.449 250 M N -0.083 119.509 119.600 -0.012 0.000 2.106 250 M HA -0.216 4.264 4.480 0.001 0.000 0.259 250 M C 2.377 178.623 176.300 -0.091 0.000 1.068 250 M CA 1.602 56.864 55.300 -0.064 0.000 1.100 250 M CB -0.786 31.743 32.600 -0.118 0.000 1.351 250 M HN 0.423 nan 8.290 nan 0.000 0.404 251 W N 2.323 123.442 121.300 -0.300 0.000 2.379 251 W HA -0.169 4.492 4.660 0.000 0.000 0.307 251 W C 1.741 178.195 176.519 -0.108 0.000 1.200 251 W CA 1.524 58.717 57.345 -0.254 0.000 1.297 251 W CB -0.535 28.746 29.460 -0.299 0.000 1.140 251 W HN 0.319 nan 8.180 nan 0.000 0.507 252 N N 0.708 119.461 118.700 0.088 0.000 2.104 252 N HA -0.225 4.515 4.740 0.001 0.000 0.190 252 N C 1.788 177.250 175.510 -0.081 0.000 1.024 252 N CA 2.202 55.270 53.050 0.030 0.000 0.853 252 N CB -1.011 37.522 38.487 0.075 0.000 1.008 252 N HN 0.225 nan 8.380 nan 0.000 0.424 253 M N 1.071 120.625 119.600 -0.077 0.000 2.082 253 M HA -0.197 4.283 4.480 0.001 0.000 0.258 253 M C 1.022 177.231 176.300 -0.152 0.000 1.071 253 M CA 1.589 56.836 55.300 -0.088 0.000 1.103 253 M CB -0.288 32.278 32.600 -0.057 0.000 1.307 253 M HN 0.168 nan 8.290 nan 0.000 0.409 254 Q N 0.000 119.657 119.800 -0.238 0.000 2.315 254 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 254 Q CA 0.000 55.637 55.803 -0.277 0.000 1.022 254 Q CB 0.000 28.541 28.738 -0.328 0.000 1.108 254 Q HN 0.000 nan 8.270 nan 0.000 0.481