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 1vmk_1_C DATA FIRST_RESID 1 DATA SEQUENCE MMKKIEEART FISERTNLSP DILIILGXXX XXFIEKVEDP VIIDYKDIPH DATA SEQUENCE FPXXXXXXXX GKLVFGRISD KPVMIMAGRF HLYEGHDPAT VAFPVYLAKY DATA SEQUENCE VGVKGVVVTN AAGAINPEFK PGEIILVRDI INFMFRNPLR GPNDEKIGPR DATA SEQUENCE FPDMSSVVDP EWARKIQERL SLKEGVYIGV LGPSYETPAE IRVFEKLGAD DATA SEQUENCE LVGMSTVPEV IAAKHCGLKV VVFSCVTNMA AGITXXXXXX XXXXXTTKMA DATA SEQUENCE QGKIEKALTT AVEVF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.248 176.300 -0.086 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.092 0.000 0.988 1 M CB 0.000 32.545 32.600 -0.091 0.000 1.302 2 M N 2.190 121.714 119.600 -0.128 0.000 2.213 2 M HA 0.113 4.592 4.480 -0.000 0.000 0.263 2 M C 1.952 178.171 176.300 -0.135 0.000 1.062 2 M CA 3.064 58.257 55.300 -0.178 0.000 1.105 2 M CB -0.634 31.860 32.600 -0.177 0.000 1.385 2 M HN 0.401 nan 8.290 nan 0.000 0.417 3 K N 0.139 120.479 120.400 -0.101 0.000 2.057 3 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 3 K C 1.991 178.552 176.600 -0.064 0.000 1.050 3 K CA 1.978 58.222 56.287 -0.072 0.000 0.935 3 K CB -0.966 31.493 32.500 -0.069 0.000 0.715 3 K HN 0.628 nan 8.250 nan 0.000 0.439 4 K N -0.115 120.188 120.400 -0.161 0.000 2.057 4 K HA 0.075 4.395 4.320 -0.000 0.000 0.207 4 K C 2.196 178.931 176.600 0.224 0.000 1.049 4 K CA 1.420 57.530 56.287 -0.295 0.000 0.931 4 K CB -0.350 31.767 32.500 -0.638 0.000 0.714 4 K HN 0.357 nan 8.250 nan 0.000 0.440 5 I N 1.553 122.251 120.570 0.213 0.000 2.163 5 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 5 I C 3.009 179.181 176.117 0.091 0.000 1.085 5 I CA 1.958 63.337 61.300 0.132 0.000 1.347 5 I CB -0.654 37.267 38.000 -0.131 0.000 1.044 5 I HN 0.372 nan 8.210 nan 0.000 0.408 6 E N 0.904 121.112 120.200 0.013 0.000 2.085 6 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 6 E C 1.946 178.615 176.600 0.114 0.000 0.994 6 E CA 1.736 58.154 56.400 0.030 0.000 0.801 6 E CB -0.849 28.844 29.700 -0.011 0.000 0.743 6 E HN 0.652 nan 8.360 nan 0.000 0.453 7 E N -0.383 119.914 120.200 0.161 0.000 2.077 7 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 7 E C 2.479 179.234 176.600 0.257 0.000 0.989 7 E CA 0.948 57.476 56.400 0.214 0.000 0.800 7 E CB -0.191 29.683 29.700 0.290 0.000 0.746 7 E HN 0.552 nan 8.360 nan 0.000 0.452 8 A N 1.374 124.398 122.820 0.340 0.000 1.898 8 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 8 A C 2.085 179.846 177.584 0.294 0.000 1.181 8 A CA 1.579 53.825 52.037 0.348 0.000 0.620 8 A CB -0.460 18.851 19.000 0.519 0.000 0.819 8 A HN 0.115 nan 8.150 nan 0.000 0.442 9 R N -0.691 119.945 120.500 0.227 0.000 2.081 9 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 9 R C 1.991 178.378 176.300 0.144 0.000 1.131 9 R CA 2.068 58.273 56.100 0.175 0.000 0.960 9 R CB -0.665 29.720 30.300 0.141 0.000 0.856 9 R HN 0.439 nan 8.270 nan 0.000 0.436 10 T N 0.677 115.320 114.554 0.149 0.000 2.788 10 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 10 T C 1.287 176.058 174.700 0.118 0.000 1.044 10 T CA 1.448 63.614 62.100 0.110 0.000 1.139 10 T CB -0.354 68.579 68.868 0.107 0.000 0.867 10 T HN 0.260 nan 8.240 nan 0.000 0.454 11 F N 1.862 121.832 119.950 0.034 0.000 2.075 11 F HA -0.107 4.420 4.527 -0.000 0.000 0.297 11 F C 1.960 177.753 175.800 -0.012 0.000 1.113 11 F CA 1.052 59.061 58.000 0.016 0.000 1.218 11 F CB -0.306 38.713 39.000 0.031 0.000 0.984 11 F HN 0.003 nan 8.300 nan 0.000 0.472 12 I N -0.103 120.557 120.570 0.151 0.000 2.163 12 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 12 I C 2.513 178.521 176.117 -0.181 0.000 1.085 12 I CA 1.473 62.756 61.300 -0.029 0.000 1.347 12 I CB -1.842 36.181 38.000 0.039 0.000 1.044 12 I HN 0.107 nan 8.210 nan 0.000 0.408 13 S N 0.247 115.886 115.700 -0.102 0.000 2.419 13 S HA -0.182 4.287 4.470 -0.000 0.000 0.235 13 S C 1.671 176.191 174.600 -0.134 0.000 1.019 13 S CA 1.019 59.153 58.200 -0.110 0.000 0.982 13 S CB -0.295 62.880 63.200 -0.041 0.000 0.789 13 S HN 0.523 nan 8.310 nan 0.000 0.490 14 E N 0.053 120.156 120.200 -0.162 0.000 2.502 14 E HA 0.076 4.426 4.350 -0.000 0.000 0.194 14 E C 1.807 178.275 176.600 -0.220 0.000 1.062 14 E CA 0.276 56.568 56.400 -0.179 0.000 0.867 14 E CB 0.187 29.775 29.700 -0.188 0.000 0.888 14 E HN 0.341 nan 8.360 nan 0.000 0.510 15 R N -0.909 119.438 120.500 -0.255 0.000 2.394 15 R HA 0.130 4.470 4.340 -0.000 0.000 0.220 15 R C 0.167 176.333 176.300 -0.224 0.000 0.887 15 R CA 0.308 56.264 56.100 -0.240 0.000 1.034 15 R CB 1.436 31.569 30.300 -0.278 0.000 1.179 15 R HN -0.143 nan 8.270 nan 0.000 0.561 16 T N -1.493 112.897 114.554 -0.273 0.000 3.295 16 T HA 0.241 4.591 4.350 -0.000 0.000 0.331 16 T C -0.661 173.898 174.700 -0.234 0.000 1.142 16 T CA -0.173 61.759 62.100 -0.280 0.000 1.078 16 T CB 1.239 69.817 68.868 -0.483 0.000 1.150 16 T HN 0.214 nan 8.240 nan 0.000 0.465 17 N N 3.557 122.173 118.700 -0.139 0.000 2.322 17 N HA 0.308 5.048 4.740 -0.000 0.000 0.194 17 N C 0.681 176.155 175.510 -0.060 0.000 1.126 17 N CA -0.065 52.932 53.050 -0.089 0.000 0.845 17 N CB -0.001 38.452 38.487 -0.057 0.000 0.976 17 N HN 0.630 nan 8.380 nan 0.000 0.475 18 L N 1.189 122.370 121.223 -0.069 0.000 2.514 18 L HA 0.153 4.493 4.340 -0.000 0.000 0.280 18 L C 0.227 177.117 176.870 0.032 0.000 1.223 18 L CA 0.522 55.367 54.840 0.008 0.000 0.864 18 L CB 0.989 43.094 42.059 0.078 0.000 1.118 18 L HN 0.151 nan 8.230 nan 0.000 0.494 19 S N 5.684 121.417 115.700 0.055 0.000 2.468 19 S HA 0.342 4.812 4.470 -0.000 0.000 0.190 19 S C -2.402 172.255 174.600 0.094 0.000 1.445 19 S CA -0.991 57.249 58.200 0.066 0.000 1.084 19 S CB 0.131 63.356 63.200 0.042 0.000 1.175 19 S HN 0.481 nan 8.310 nan 0.000 0.484 20 P HA 0.258 nan 4.420 nan 0.000 0.271 20 P C -0.286 177.068 177.300 0.090 0.000 1.216 20 P CA -0.204 62.978 63.100 0.136 0.000 0.776 20 P CB 0.938 32.757 31.700 0.198 0.000 0.881 21 D N 1.527 121.972 120.400 0.074 0.000 2.327 21 D HA 0.155 4.795 4.640 -0.000 0.000 0.205 21 D C 0.714 176.991 176.300 -0.037 0.000 0.989 21 D CA 0.941 54.986 54.000 0.075 0.000 0.873 21 D CB 0.528 41.420 40.800 0.152 0.000 0.955 21 D HN 0.392 nan 8.370 nan 0.000 0.515 22 I N 1.159 121.690 120.570 -0.065 0.000 2.569 22 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 22 I C -1.135 174.955 176.117 -0.045 0.000 1.088 22 I CA -1.149 60.069 61.300 -0.137 0.000 1.047 22 I CB 2.890 40.791 38.000 -0.165 0.000 1.237 22 I HN -0.254 nan 8.210 nan 0.000 0.421 23 L N 7.598 128.793 121.223 -0.045 0.000 2.275 23 L HA 0.613 4.953 4.340 -0.000 0.000 0.288 23 L C -0.925 175.927 176.870 -0.029 0.000 1.046 23 L CA 0.138 54.954 54.840 -0.040 0.000 0.805 23 L CB 0.870 42.905 42.059 -0.041 0.000 1.193 23 L HN 0.404 nan 8.230 nan 0.000 0.426 24 I N 6.548 127.105 120.570 -0.022 0.000 2.389 24 I HA 0.374 4.544 4.170 -0.000 0.000 0.288 24 I C -0.595 175.505 176.117 -0.028 0.000 0.999 24 I CA -0.420 60.868 61.300 -0.019 0.000 1.129 24 I CB 1.588 39.605 38.000 0.028 0.000 1.288 24 I HN 0.505 nan 8.210 nan 0.000 0.444 25 I N 7.501 128.038 120.570 -0.055 0.000 2.328 25 I HA 0.393 4.563 4.170 -0.000 0.000 0.287 25 I C -0.529 175.552 176.117 -0.060 0.000 1.012 25 I CA -0.332 60.936 61.300 -0.055 0.000 1.195 25 I CB 0.813 38.764 38.000 -0.082 0.000 1.350 25 I HN 0.321 nan 8.210 nan 0.000 0.464 26 L N 5.310 126.513 121.223 -0.035 0.000 2.346 26 L HA 0.661 5.001 4.340 -0.000 0.000 0.274 26 L C 0.872 177.735 176.870 -0.011 0.000 1.007 26 L CA -0.746 54.076 54.840 -0.030 0.000 0.818 26 L CB 1.771 43.823 42.059 -0.012 0.000 1.284 26 L HN 0.575 nan 8.230 nan 0.000 0.424 34 I N 1.528 122.109 120.570 0.019 0.000 2.226 34 I HA -0.220 3.949 4.170 -0.000 0.000 0.245 34 I C 2.100 178.148 176.117 -0.115 0.000 1.100 34 I CA 2.075 63.335 61.300 -0.066 0.000 1.374 34 I CB -1.076 36.939 38.000 0.025 0.000 1.057 34 I HN 0.428 nan 8.210 nan 0.000 0.413 35 E N 1.406 121.563 120.200 -0.072 0.000 2.153 35 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 35 E C 2.356 178.897 176.600 -0.099 0.000 0.988 35 E CA 1.949 58.310 56.400 -0.065 0.000 0.811 35 E CB 0.047 29.727 29.700 -0.033 0.000 0.746 35 E HN 0.503 nan 8.360 nan 0.000 0.466 36 K N 0.293 120.599 120.400 -0.158 0.000 2.288 36 K HA 0.026 4.346 4.320 -0.000 0.000 0.201 36 K C 0.897 177.376 176.600 -0.202 0.000 1.048 36 K CA 1.017 57.197 56.287 -0.179 0.000 0.956 36 K CB -0.884 31.483 32.500 -0.223 0.000 0.746 36 K HN 0.032 nan 8.250 nan 0.000 0.461 37 V N 2.530 122.295 119.914 -0.247 0.000 2.720 37 V HA 0.022 4.142 4.120 -0.000 0.000 0.307 37 V C 0.277 176.312 176.094 -0.099 0.000 1.071 37 V CA -0.123 62.062 62.300 -0.192 0.000 1.199 37 V CB 0.662 32.387 31.823 -0.164 0.000 0.900 37 V HN 0.614 nan 8.190 nan 0.000 0.494 38 E N 3.183 123.342 120.200 -0.069 0.000 2.197 38 E HA 0.249 4.599 4.350 -0.000 0.000 0.281 38 E C -0.197 176.394 176.600 -0.015 0.000 0.995 38 E CA -0.479 55.898 56.400 -0.037 0.000 0.808 38 E CB 0.620 30.304 29.700 -0.028 0.000 1.093 38 E HN 0.698 nan 8.360 nan 0.000 0.394 39 D N 2.449 122.843 120.400 -0.010 0.000 2.697 39 D HA -0.118 4.522 4.640 -0.000 0.000 0.238 39 D C -2.276 174.034 176.300 0.015 0.000 1.152 39 D CA 0.294 54.294 54.000 0.001 0.000 0.666 39 D CB -0.780 40.023 40.800 0.005 0.000 1.037 39 D HN 0.293 nan 8.370 nan 0.000 0.423 40 P HA 0.154 nan 4.420 nan 0.000 0.276 40 P C -0.138 177.192 177.300 0.050 0.000 1.235 40 P CA -0.269 62.848 63.100 0.030 0.000 0.772 40 P CB 1.289 32.991 31.700 0.004 0.000 0.871 41 V N 5.585 125.559 119.914 0.101 0.000 2.409 41 V HA 0.360 4.480 4.120 -0.000 0.000 0.291 41 V C 0.504 176.696 176.094 0.163 0.000 1.020 41 V CA -0.587 61.774 62.300 0.101 0.000 0.848 41 V CB 1.393 33.258 31.823 0.071 0.000 0.990 41 V HN 0.413 nan 8.190 nan 0.000 0.430 42 I N 6.003 126.635 120.570 0.104 0.000 2.412 42 I HA 0.538 4.708 4.170 -0.000 0.000 0.296 42 I C -0.568 175.617 176.117 0.114 0.000 0.987 42 I CA -0.414 60.949 61.300 0.104 0.000 1.180 42 I CB 1.701 39.727 38.000 0.044 0.000 1.340 42 I HN 0.408 nan 8.210 nan 0.000 0.455 43 I N 4.646 125.308 120.570 0.153 0.000 2.468 43 I HA 0.243 4.413 4.170 -0.000 0.000 0.284 43 I C -1.024 175.168 176.117 0.126 0.000 1.038 43 I CA -0.823 60.577 61.300 0.166 0.000 1.083 43 I CB 1.602 39.753 38.000 0.251 0.000 1.223 43 I HN 0.411 nan 8.210 nan 0.000 0.443 44 D N 5.005 125.460 120.400 0.092 0.000 2.424 44 D HA 0.012 4.652 4.640 -0.000 0.000 0.244 44 D C 0.870 177.241 176.300 0.119 0.000 1.134 44 D CA 0.175 54.200 54.000 0.041 0.000 0.881 44 D CB 0.811 41.637 40.800 0.044 0.000 1.191 44 D HN 0.325 nan 8.370 nan 0.000 0.445 45 Y N 1.745 122.048 120.300 0.004 0.000 2.256 45 Y HA -0.226 4.324 4.550 -0.000 0.000 0.288 45 Y C 2.229 178.148 175.900 0.033 0.000 1.155 45 Y CA 0.920 59.016 58.100 -0.007 0.000 1.203 45 Y CB -0.668 37.982 38.460 0.316 0.000 0.980 45 Y HN 0.504 nan 8.280 nan 0.000 0.530 46 K N -0.356 120.166 120.400 0.203 0.000 2.362 46 K HA -0.129 4.191 4.320 -0.000 0.000 0.200 46 K C 0.490 177.109 176.600 0.031 0.000 1.046 46 K CA 1.767 58.127 56.287 0.121 0.000 0.952 46 K CB -0.084 32.475 32.500 0.099 0.000 0.753 46 K HN 0.159 nan 8.250 nan 0.000 0.466 47 D N 0.791 121.193 120.400 0.004 0.000 2.389 47 D HA 0.162 4.802 4.640 -0.000 0.000 0.206 47 D C 0.445 176.467 176.300 -0.463 0.000 1.055 47 D CA 0.132 54.083 54.000 -0.082 0.000 0.856 47 D CB 0.389 41.272 40.800 0.138 0.000 0.957 47 D HN 0.219 nan 8.370 nan 0.000 0.509 48 I N 2.934 123.280 120.570 -0.373 0.000 2.352 48 I HA 0.142 4.312 4.170 -0.000 0.000 0.290 48 I C -2.204 173.695 176.117 -0.363 0.000 1.036 48 I CA -1.945 59.029 61.300 -0.543 0.000 1.336 48 I CB 1.029 38.732 38.000 -0.495 0.000 1.407 48 I HN -0.391 nan 8.210 nan 0.000 0.497 49 P HA -0.048 nan 4.420 nan 0.000 0.262 49 P C -0.204 176.986 177.300 -0.184 0.000 1.182 49 P CA 0.602 63.449 63.100 -0.422 0.000 0.761 49 P CB 0.117 31.603 31.700 -0.358 0.000 0.795 50 H N -1.190 117.836 119.070 -0.074 0.000 3.415 50 H HA -0.181 4.374 4.556 -0.000 0.000 0.213 50 H C 0.261 175.413 175.328 -0.293 0.000 1.091 50 H CA 0.342 56.227 56.048 -0.271 0.000 1.182 50 H CB -2.211 27.227 29.762 -0.540 0.000 1.160 50 H HN 0.345 nan 8.280 nan 0.000 0.319 51 F N 2.419 122.287 119.950 -0.137 0.000 2.444 51 F HA 0.276 4.803 4.527 -0.000 0.000 0.331 51 F C -0.850 174.816 175.800 -0.223 0.000 1.167 51 F CA -1.581 56.352 58.000 -0.112 0.000 1.262 51 F CB 0.194 39.192 39.000 -0.003 0.000 1.196 51 F HN -0.122 nan 8.300 nan 0.000 0.583 62 K N -0.307 119.276 120.400 -1.361 0.000 2.557 62 K HA 0.594 4.914 4.320 -0.000 0.000 0.261 62 K C -1.483 174.995 176.600 -0.204 0.000 0.932 62 K CA -0.969 54.942 56.287 -0.627 0.000 0.829 62 K CB 1.744 34.085 32.500 -0.265 0.000 1.358 62 K HN 0.460 nan 8.250 nan 0.000 0.430 63 L N 2.675 123.980 121.223 0.136 0.000 2.349 63 L HA 0.400 4.740 4.340 -0.000 0.000 0.275 63 L C -0.524 176.371 176.870 0.043 0.000 1.115 63 L CA -1.053 53.863 54.840 0.128 0.000 0.820 63 L CB 1.477 43.638 42.059 0.170 0.000 1.135 63 L HN 0.382 nan 8.230 nan 0.000 0.445 64 V N 3.538 123.409 119.914 -0.071 0.000 2.409 64 V HA 0.408 4.528 4.120 -0.000 0.000 0.291 64 V C -0.353 175.651 176.094 -0.150 0.000 1.020 64 V CA -0.494 61.793 62.300 -0.022 0.000 0.848 64 V CB 1.326 33.140 31.823 -0.014 0.000 0.990 64 V HN 0.365 nan 8.190 nan 0.000 0.430 65 F N 2.536 122.504 119.950 0.031 0.000 2.432 65 F HA 0.948 5.475 4.527 -0.000 0.000 0.329 65 F C 0.934 176.737 175.800 0.005 0.000 1.076 65 F CA 0.409 58.425 58.000 0.026 0.000 1.018 65 F CB 2.132 41.148 39.000 0.025 0.000 1.201 65 F HN 0.786 nan 8.300 nan 0.000 0.489 66 G N 1.649 110.556 108.800 0.178 0.000 2.368 66 G HA2 0.344 4.304 3.960 -0.000 0.000 0.269 66 G HA3 0.344 4.304 3.960 -0.000 0.000 0.269 66 G C -1.831 173.100 174.900 0.052 0.000 1.291 66 G CA -1.264 43.886 45.100 0.084 0.000 0.903 66 G HN 0.529 nan 8.290 nan 0.000 0.483 67 R N -0.643 119.865 120.500 0.012 0.000 2.686 67 R HA 0.709 5.049 4.340 -0.000 0.000 0.286 67 R C -1.144 175.137 176.300 -0.032 0.000 0.969 67 R CA -0.895 55.210 56.100 0.008 0.000 0.898 67 R CB 2.331 32.640 30.300 0.016 0.000 1.183 67 R HN 0.342 nan 8.270 nan 0.000 0.456 68 I N 1.650 122.211 120.570 -0.016 0.000 2.466 68 I HA 0.128 4.298 4.170 -0.000 0.000 0.289 68 I C 0.059 176.191 176.117 0.024 0.000 1.026 68 I CA -0.517 60.762 61.300 -0.035 0.000 1.078 68 I CB 1.849 39.841 38.000 -0.013 0.000 1.249 68 I HN 0.767 nan 8.210 nan 0.000 0.429 69 S N 4.670 120.379 115.700 0.015 0.000 3.477 69 S HA -0.222 4.248 4.470 -0.000 0.000 0.371 69 S C 0.627 175.248 174.600 0.035 0.000 0.965 69 S CA 1.170 59.389 58.200 0.032 0.000 1.239 69 S CB -0.984 62.250 63.200 0.057 0.000 0.918 69 S HN 0.889 nan 8.310 nan 0.000 0.498 70 D N -2.166 118.248 120.400 0.023 0.000 2.978 70 D HA -0.175 4.465 4.640 -0.000 0.000 0.205 70 D C 0.306 176.628 176.300 0.036 0.000 1.093 70 D CA 2.327 56.342 54.000 0.024 0.000 1.006 70 D CB -1.128 39.685 40.800 0.022 0.000 1.116 70 D HN 1.027 nan 8.370 nan 0.000 0.419 71 K N 0.482 120.912 120.400 0.050 0.000 2.185 71 K HA 0.599 4.919 4.320 -0.000 0.000 0.269 71 K C -2.728 173.911 176.600 0.065 0.000 0.987 71 K CA -1.469 54.858 56.287 0.066 0.000 0.865 71 K CB 0.794 33.350 32.500 0.094 0.000 1.090 71 K HN 0.019 nan 8.250 nan 0.000 0.450 72 P HA 0.359 nan 4.420 nan 0.000 0.281 72 P C -0.466 176.886 177.300 0.086 0.000 1.252 72 P CA -0.262 62.886 63.100 0.080 0.000 0.778 72 P CB 1.025 32.776 31.700 0.085 0.000 0.895 73 V N 0.873 120.837 119.914 0.084 0.000 3.078 73 V HA 0.713 4.833 4.120 -0.000 0.000 0.311 73 V C -0.673 175.419 176.094 -0.003 0.000 1.138 73 V CA -1.292 61.040 62.300 0.053 0.000 1.007 73 V CB 2.384 34.243 31.823 0.061 0.000 1.045 73 V HN 0.552 nan 8.190 nan 0.000 0.432 74 M N 3.935 123.471 119.600 -0.106 0.000 2.190 74 M HA 0.679 5.159 4.480 -0.000 0.000 0.312 74 M C -1.943 174.210 176.300 -0.245 0.000 0.990 74 M CA -0.515 54.539 55.300 -0.410 0.000 0.927 74 M CB 1.295 33.651 32.600 -0.407 0.000 1.571 74 M HN 0.773 nan 8.290 nan 0.000 0.427 75 I N 5.317 125.738 120.570 -0.248 0.000 2.377 75 I HA 0.351 4.521 4.170 -0.000 0.000 0.293 75 I C -0.476 175.619 176.117 -0.038 0.000 0.987 75 I CA -0.521 60.738 61.300 -0.068 0.000 1.185 75 I CB 2.048 40.061 38.000 0.020 0.000 1.341 75 I HN 0.761 nan 8.210 nan 0.000 0.455 76 M N 5.861 125.484 119.600 0.038 0.000 2.151 76 M HA 0.340 4.820 4.480 -0.000 0.000 0.349 76 M C 0.096 176.461 176.300 0.109 0.000 1.284 76 M CA -0.424 54.970 55.300 0.156 0.000 1.173 76 M CB 0.980 33.663 32.600 0.139 0.000 1.469 76 M HN 0.680 nan 8.290 nan 0.000 0.439 77 A N 3.913 126.775 122.820 0.070 0.000 2.915 77 A HA 0.617 4.937 4.320 -0.000 0.000 0.292 77 A C 0.667 178.212 177.584 -0.065 0.000 1.632 77 A CA 0.065 52.094 52.037 -0.012 0.000 1.337 77 A CB -0.764 18.205 19.000 -0.051 0.000 1.111 77 A HN 1.016 nan 8.150 nan 0.000 0.569 78 G N 1.563 110.358 108.800 -0.008 0.000 2.885 78 G HA2 0.348 4.308 3.960 -0.000 0.000 0.685 78 G HA3 0.348 4.308 3.960 -0.000 0.000 0.685 78 G C -0.716 174.156 174.900 -0.046 0.000 1.216 78 G CA -0.398 44.683 45.100 -0.031 0.000 0.790 78 G HN 1.642 nan 8.290 nan 0.000 0.631 79 R N -0.056 120.293 120.500 -0.252 0.000 2.947 79 R HA 0.940 5.280 4.340 -0.000 0.000 0.253 79 R C -1.165 174.666 176.300 -0.783 0.000 1.208 79 R CA -1.149 54.660 56.100 -0.486 0.000 1.012 79 R CB 0.852 30.985 30.300 -0.278 0.000 1.267 79 R HN 0.516 nan 8.270 nan 0.000 0.473 80 F N -0.783 118.975 119.950 -0.320 0.000 2.546 80 F HA 0.530 5.057 4.527 -0.000 0.000 0.320 80 F C -0.323 175.152 175.800 -0.542 0.000 1.076 80 F CA -0.644 57.148 58.000 -0.347 0.000 0.928 80 F CB 2.099 40.820 39.000 -0.465 0.000 1.189 80 F HN 0.483 nan 8.300 nan 0.000 0.465 81 H N 1.353 120.450 119.070 0.046 0.000 2.637 81 H HA 0.422 4.978 4.556 -0.000 0.000 0.363 81 H C 0.506 175.752 175.328 -0.137 0.000 1.131 81 H CA -0.799 55.123 56.048 -0.210 0.000 1.183 81 H CB 1.863 31.093 29.762 -0.887 0.000 1.637 81 H HN 0.518 nan 8.280 nan 0.000 0.531 82 L N 1.112 122.352 121.223 0.030 0.000 2.201 82 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 82 L C 1.742 178.633 176.870 0.034 0.000 1.105 82 L CA 1.054 55.928 54.840 0.057 0.000 0.775 82 L CB -0.449 41.660 42.059 0.083 0.000 0.913 82 L HN 0.747 nan 8.230 nan 0.000 0.440 83 Y N -0.179 120.213 120.300 0.154 0.000 2.497 83 Y HA -0.105 4.445 4.550 -0.000 0.000 0.292 83 Y C 1.951 177.872 175.900 0.036 0.000 1.137 83 Y CA 0.345 58.487 58.100 0.070 0.000 1.285 83 Y CB -1.151 37.326 38.460 0.029 0.000 0.991 83 Y HN 0.180 nan 8.280 nan 0.000 0.556 84 E N 0.400 120.540 120.200 -0.101 0.000 2.347 84 E HA 0.122 4.472 4.350 -0.000 0.000 0.196 84 E C 1.747 178.223 176.600 -0.207 0.000 1.008 84 E CA 0.802 57.153 56.400 -0.081 0.000 0.852 84 E CB -0.228 29.401 29.700 -0.119 0.000 0.783 84 E HN 0.741 nan 8.360 nan 0.000 0.505 85 G N 0.781 109.476 108.800 -0.176 0.000 2.184 85 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.206 85 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.206 85 G C -0.273 174.512 174.900 -0.193 0.000 0.995 85 G CA -0.254 44.750 45.100 -0.161 0.000 0.651 85 G HN 0.368 nan 8.290 nan 0.000 0.511 86 H N 1.029 120.085 119.070 -0.023 0.000 2.848 86 H HA 0.391 4.947 4.556 -0.000 0.000 0.341 86 H C 0.510 175.806 175.328 -0.053 0.000 1.060 86 H CA 0.441 56.450 56.048 -0.064 0.000 1.444 86 H CB 0.732 30.433 29.762 -0.103 0.000 1.446 86 H HN 0.348 nan 8.280 nan 0.000 0.583 87 D N 3.454 123.889 120.400 0.057 0.000 2.488 87 D HA -0.043 4.597 4.640 -0.000 0.000 0.238 87 D C -1.408 174.900 176.300 0.013 0.000 1.138 87 D CA -1.169 52.842 54.000 0.018 0.000 0.873 87 D CB 0.899 41.693 40.800 -0.011 0.000 1.183 87 D HN 0.305 nan 8.370 nan 0.000 0.458 88 P HA -0.226 nan 4.420 nan 0.000 0.216 88 P C 0.785 178.078 177.300 -0.012 0.000 1.154 88 P CA 1.735 64.835 63.100 0.001 0.000 0.865 88 P CB 0.035 31.738 31.700 0.006 0.000 0.789 89 A N -1.306 121.512 122.820 -0.003 0.000 1.972 89 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 89 A C 2.210 179.795 177.584 0.002 0.000 1.169 89 A CA 2.240 54.292 52.037 0.024 0.000 0.635 89 A CB -1.761 17.251 19.000 0.019 0.000 0.810 89 A HN 0.170 nan 8.150 nan 0.000 0.446 90 T N -0.438 114.072 114.554 -0.074 0.000 2.812 90 T HA -0.085 4.265 4.350 -0.000 0.000 0.264 90 T C 1.870 176.407 174.700 -0.272 0.000 1.042 90 T CA 1.431 63.419 62.100 -0.188 0.000 1.140 90 T CB -0.360 68.373 68.868 -0.224 0.000 0.870 90 T HN 0.162 nan 8.240 nan 0.000 0.445 91 V N 1.769 121.557 119.914 -0.210 0.000 2.392 91 V HA -0.177 3.943 4.120 -0.000 0.000 0.249 91 V C 2.794 178.800 176.094 -0.146 0.000 1.059 91 V CA 1.770 63.958 62.300 -0.187 0.000 1.051 91 V CB -1.043 30.728 31.823 -0.087 0.000 0.658 91 V HN 0.533 nan 8.190 nan 0.000 0.455 92 A N -0.989 121.767 122.820 -0.108 0.000 2.067 92 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 92 A C 2.005 179.492 177.584 -0.162 0.000 1.156 92 A CA 0.993 52.937 52.037 -0.155 0.000 0.683 92 A CB -0.592 18.339 19.000 -0.114 0.000 0.808 92 A HN 0.513 nan 8.150 nan 0.000 0.455 93 F N 2.014 121.866 119.950 -0.163 0.000 2.091 93 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 93 F C -0.812 174.921 175.800 -0.112 0.000 1.103 93 F CA 2.214 60.176 58.000 -0.062 0.000 1.228 93 F CB -1.057 37.846 39.000 -0.162 0.000 0.984 93 F HN 0.181 nan 8.300 nan 0.000 0.477 94 P HA -0.160 nan 4.420 nan 0.000 0.219 94 P C 2.006 179.186 177.300 -0.199 0.000 1.146 94 P CA 1.646 64.558 63.100 -0.314 0.000 0.808 94 P CB -0.135 31.400 31.700 -0.274 0.000 0.779 95 V N -1.814 117.948 119.914 -0.253 0.000 2.323 95 V HA -0.235 3.885 4.120 -0.000 0.000 0.244 95 V C 2.167 178.135 176.094 -0.209 0.000 1.041 95 V CA 1.655 63.807 62.300 -0.247 0.000 1.025 95 V CB -1.474 30.137 31.823 -0.353 0.000 0.656 95 V HN -0.006 nan 8.190 nan 0.000 0.451 96 Y N -0.228 120.015 120.300 -0.095 0.000 2.165 96 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 96 Y C 2.233 178.136 175.900 0.004 0.000 1.155 96 Y CA 1.367 59.458 58.100 -0.016 0.000 1.164 96 Y CB -0.917 37.532 38.460 -0.019 0.000 0.978 96 Y HN 0.193 nan 8.280 nan 0.000 0.513 97 L N 0.371 121.536 121.223 -0.096 0.000 2.012 97 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 97 L C 2.407 179.344 176.870 0.112 0.000 1.073 97 L CA 2.058 56.867 54.840 -0.052 0.000 0.748 97 L CB -1.341 40.614 42.059 -0.173 0.000 0.891 97 L HN 0.141 nan 8.230 nan 0.000 0.431 98 A N -0.399 122.462 122.820 0.069 0.000 1.903 98 A HA -0.315 4.005 4.320 -0.000 0.000 0.219 98 A C 2.452 180.071 177.584 0.058 0.000 1.191 98 A CA 2.304 54.388 52.037 0.078 0.000 0.638 98 A CB -0.840 18.172 19.000 0.019 0.000 0.823 98 A HN 0.498 nan 8.150 nan 0.000 0.451 99 K N -1.207 119.207 120.400 0.022 0.000 2.020 99 K HA -0.209 4.111 4.320 -0.000 0.000 0.212 99 K C 1.766 178.260 176.600 -0.177 0.000 1.050 99 K CA 2.186 58.412 56.287 -0.101 0.000 0.929 99 K CB -0.444 31.956 32.500 -0.166 0.000 0.714 99 K HN 0.615 nan 8.250 nan 0.000 0.443 100 Y N -0.024 120.306 120.300 0.049 0.000 2.516 100 Y HA -0.068 4.482 4.550 -0.000 0.000 0.291 100 Y C 2.066 177.999 175.900 0.056 0.000 1.131 100 Y CA 0.271 58.398 58.100 0.045 0.000 1.281 100 Y CB 0.191 38.673 38.460 0.037 0.000 1.013 100 Y HN -0.162 nan 8.280 nan 0.000 0.554 101 V N -1.175 118.847 119.914 0.179 0.000 3.041 101 V HA 0.055 4.175 4.120 -0.000 0.000 0.260 101 V C 1.718 177.877 176.094 0.108 0.000 1.105 101 V CA 1.534 63.927 62.300 0.154 0.000 1.125 101 V CB -0.468 31.485 31.823 0.215 0.000 0.730 101 V HN 0.616 nan 8.190 nan 0.000 0.479 102 G N 0.173 109.009 108.800 0.061 0.000 2.183 102 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.168 102 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.168 102 G C 0.248 175.163 174.900 0.024 0.000 1.008 102 G CA -0.004 45.112 45.100 0.027 0.000 0.677 102 G HN 0.866 nan 8.290 nan 0.000 0.498 103 V N -1.521 118.409 119.914 0.026 0.000 3.051 103 V HA 0.710 4.830 4.120 -0.000 0.000 0.306 103 V C 1.120 177.217 176.094 0.005 0.000 1.083 103 V CA 0.451 62.761 62.300 0.017 0.000 1.104 103 V CB 1.594 33.417 31.823 -0.001 0.000 1.027 103 V HN 0.051 nan 8.190 nan 0.000 0.483 104 K N 2.207 122.625 120.400 0.031 0.000 2.425 104 K HA 0.363 4.683 4.320 -0.000 0.000 0.201 104 K C 0.513 177.166 176.600 0.089 0.000 1.128 104 K CA 0.835 57.178 56.287 0.093 0.000 1.000 104 K CB 1.364 33.987 32.500 0.206 0.000 0.961 104 K HN 0.978 nan 8.250 nan 0.000 0.555 105 G N 0.515 109.232 108.800 -0.139 0.000 2.672 105 G HA2 0.531 4.491 3.960 -0.000 0.000 0.292 105 G HA3 0.531 4.491 3.960 -0.000 0.000 0.292 105 G C -1.432 173.451 174.900 -0.028 0.000 1.375 105 G CA -0.383 44.602 45.100 -0.192 0.000 0.890 105 G HN -0.135 nan 8.290 nan 0.000 0.476 106 V N 0.260 120.269 119.914 0.158 0.000 2.577 106 V HA 0.495 4.615 4.120 -0.000 0.000 0.303 106 V C -0.416 175.645 176.094 -0.055 0.000 1.042 106 V CA -0.801 61.521 62.300 0.036 0.000 0.872 106 V CB 1.744 33.548 31.823 -0.031 0.000 0.998 106 V HN 0.606 nan 8.190 nan 0.000 0.423 107 V N 5.187 125.034 119.914 -0.111 0.000 2.333 107 V HA 0.389 4.509 4.120 -0.000 0.000 0.274 107 V C -0.021 175.972 176.094 -0.168 0.000 1.028 107 V CA -0.505 61.650 62.300 -0.241 0.000 0.851 107 V CB 1.510 33.243 31.823 -0.149 0.000 1.000 107 V HN 0.643 nan 8.190 nan 0.000 0.456 108 V N 4.884 124.671 119.914 -0.213 0.000 2.407 108 V HA 0.498 4.618 4.120 -0.000 0.000 0.278 108 V C 0.668 176.667 176.094 -0.158 0.000 1.037 108 V CA -0.318 61.876 62.300 -0.177 0.000 0.900 108 V CB 1.688 33.386 31.823 -0.208 0.000 0.983 108 V HN 0.988 nan 8.190 nan 0.000 0.459 109 T N 2.119 116.608 114.554 -0.108 0.000 2.944 109 T HA 0.779 5.129 4.350 -0.000 0.000 0.284 109 T C -0.486 174.158 174.700 -0.093 0.000 1.010 109 T CA -0.799 61.258 62.100 -0.072 0.000 1.025 109 T CB 1.906 70.736 68.868 -0.063 0.000 1.079 109 T HN 0.862 nan 8.240 nan 0.000 0.516 110 N N -0.995 117.664 118.700 -0.067 0.000 2.823 110 N HA 0.558 5.298 4.740 -0.000 0.000 0.251 110 N C -1.564 173.975 175.510 0.048 0.000 1.392 110 N CA -1.078 51.966 53.050 -0.011 0.000 0.864 110 N CB 1.157 39.601 38.487 -0.072 0.000 1.481 110 N HN 0.959 nan 8.380 nan 0.000 0.508 111 A N -0.205 122.682 122.820 0.113 0.000 2.328 111 A HA 0.848 5.168 4.320 -0.000 0.000 0.284 111 A C -0.263 177.436 177.584 0.193 0.000 1.160 111 A CA -0.022 52.092 52.037 0.127 0.000 0.818 111 A CB -0.221 18.857 19.000 0.130 0.000 1.087 111 A HN 1.086 nan 8.150 nan 0.000 0.504 112 A N 1.620 124.541 122.820 0.168 0.000 2.498 112 A HA 0.802 5.122 4.320 -0.000 0.000 0.298 112 A C 0.130 177.792 177.584 0.130 0.000 1.075 112 A CA -0.095 52.063 52.037 0.202 0.000 0.714 112 A CB 1.318 20.490 19.000 0.286 0.000 1.299 112 A HN 1.765 nan 8.150 nan 0.000 0.407 113 G N 0.315 109.180 108.800 0.108 0.000 2.325 113 G HA2 0.616 4.576 3.960 -0.000 0.000 0.298 113 G HA3 0.616 4.576 3.960 -0.000 0.000 0.298 113 G C 0.170 175.128 174.900 0.097 0.000 1.134 113 G CA 0.342 45.480 45.100 0.063 0.000 0.876 113 G HN 1.542 nan 8.290 nan 0.000 0.452 114 A N 2.864 125.749 122.820 0.108 0.000 2.350 114 A HA 0.461 4.781 4.320 -0.000 0.000 0.293 114 A C 1.112 178.725 177.584 0.047 0.000 1.231 114 A CA -0.503 51.628 52.037 0.156 0.000 0.883 114 A CB 0.120 19.252 19.000 0.221 0.000 1.133 114 A HN 0.682 nan 8.150 nan 0.000 0.533 115 I N 1.762 122.340 120.570 0.013 0.000 2.585 115 I HA -0.044 4.126 4.170 -0.000 0.000 0.254 115 I C 1.093 177.129 176.117 -0.135 0.000 1.129 115 I CA 0.116 61.393 61.300 -0.038 0.000 1.455 115 I CB -0.123 37.872 38.000 -0.007 0.000 1.111 115 I HN 0.643 nan 8.210 nan 0.000 0.433 116 N N 3.552 122.073 118.700 -0.299 0.000 2.427 116 N HA 0.011 4.751 4.740 -0.000 0.000 0.269 116 N C -1.683 173.597 175.510 -0.384 0.000 1.235 116 N CA -1.286 51.461 53.050 -0.504 0.000 0.934 116 N CB 1.111 38.920 38.487 -1.131 0.000 1.121 116 N HN 0.052 nan 8.380 nan 0.000 0.480 117 P HA -0.038 nan 4.420 nan 0.000 0.237 117 P C 0.291 177.549 177.300 -0.070 0.000 1.178 117 P CA 0.865 63.901 63.100 -0.106 0.000 0.766 117 P CB 0.426 32.080 31.700 -0.076 0.000 0.876 118 E N -1.034 119.095 120.200 -0.119 0.000 2.358 118 E HA -0.011 4.339 4.350 -0.000 0.000 0.195 118 E C 0.182 176.896 176.600 0.190 0.000 1.010 118 E CA 0.274 56.679 56.400 0.007 0.000 0.856 118 E CB -0.134 29.569 29.700 0.004 0.000 0.795 118 E HN 0.234 nan 8.360 nan 0.000 0.504 119 F N 1.642 121.593 119.950 0.003 0.000 2.399 119 F HA 0.317 4.844 4.527 -0.000 0.000 0.342 119 F C 0.601 176.402 175.800 0.000 0.000 1.106 119 F CA -0.735 57.267 58.000 0.005 0.000 1.196 119 F CB 0.518 39.524 39.000 0.010 0.000 1.163 119 F HN -0.363 nan 8.300 nan 0.000 0.547 120 K N 3.275 123.783 120.400 0.181 0.000 2.259 120 K HA 0.450 4.770 4.320 -0.000 0.000 0.252 120 K C -2.648 173.987 176.600 0.057 0.000 0.936 120 K CA -1.935 54.407 56.287 0.092 0.000 0.810 120 K CB 1.771 34.306 32.500 0.057 0.000 1.143 120 K HN 0.200 nan 8.250 nan 0.000 0.427 121 P HA -0.053 nan 4.420 nan 0.000 0.264 121 P C 0.488 177.791 177.300 0.005 0.000 1.183 121 P CA 1.019 64.131 63.100 0.021 0.000 0.763 121 P CB 0.567 32.274 31.700 0.011 0.000 0.807 122 G N 1.657 110.453 108.800 -0.006 0.000 2.234 122 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.235 122 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.235 122 G C 0.055 174.932 174.900 -0.038 0.000 0.997 122 G CA -0.331 44.757 45.100 -0.019 0.000 0.623 122 G HN 0.547 nan 8.290 nan 0.000 0.514 123 E N 0.691 120.865 120.200 -0.043 0.000 2.366 123 E HA 0.461 4.811 4.350 -0.000 0.000 0.266 123 E C 0.222 176.755 176.600 -0.112 0.000 1.051 123 E CA -0.429 55.922 56.400 -0.082 0.000 0.884 123 E CB 0.932 30.570 29.700 -0.104 0.000 1.006 123 E HN 0.216 nan 8.360 nan 0.000 0.417 124 I N 3.603 124.095 120.570 -0.129 0.000 2.336 124 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 124 I C -0.129 175.901 176.117 -0.144 0.000 0.991 124 I CA -0.537 60.687 61.300 -0.128 0.000 1.227 124 I CB 0.485 38.387 38.000 -0.163 0.000 1.366 124 I HN 0.346 nan 8.210 nan 0.000 0.466 125 I N 6.186 126.673 120.570 -0.138 0.000 2.474 125 I HA 0.296 4.466 4.170 -0.000 0.000 0.294 125 I C -0.152 175.945 176.117 -0.034 0.000 1.005 125 I CA -0.876 60.302 61.300 -0.204 0.000 1.113 125 I CB 2.319 40.079 38.000 -0.400 0.000 1.289 125 I HN 0.287 nan 8.210 nan 0.000 0.436 126 L N 7.166 128.370 121.223 -0.032 0.000 2.315 126 L HA 0.276 4.616 4.340 -0.000 0.000 0.283 126 L C -0.347 176.453 176.870 -0.117 0.000 1.089 126 L CA -0.130 54.658 54.840 -0.086 0.000 0.833 126 L CB 1.163 43.178 42.059 -0.073 0.000 1.170 126 L HN 0.243 nan 8.230 nan 0.000 0.442 127 V N 7.401 127.212 119.914 -0.172 0.000 2.470 127 V HA 0.099 4.219 4.120 -0.000 0.000 0.276 127 V C 1.252 177.274 176.094 -0.120 0.000 1.040 127 V CA -0.224 62.008 62.300 -0.114 0.000 1.008 127 V CB 1.048 32.781 31.823 -0.149 0.000 0.990 127 V HN 0.808 nan 8.190 nan 0.000 0.477 128 R N 3.119 123.590 120.500 -0.048 0.000 2.189 128 R HA 0.196 4.536 4.340 -0.000 0.000 0.203 128 R C 0.211 176.495 176.300 -0.026 0.000 1.012 128 R CA 0.821 56.896 56.100 -0.041 0.000 1.015 128 R CB 0.083 30.378 30.300 -0.009 0.000 0.938 128 R HN 0.809 nan 8.270 nan 0.000 0.472 129 D N -1.381 119.017 120.400 -0.005 0.000 2.639 129 D HA 0.291 4.931 4.640 -0.000 0.000 0.271 129 D C -1.209 175.111 176.300 0.033 0.000 1.254 129 D CA -0.537 53.466 54.000 0.004 0.000 0.810 129 D CB 1.609 42.414 40.800 0.009 0.000 1.351 129 D HN 0.047 nan 8.370 nan 0.000 0.427 130 I N -1.354 119.236 120.570 0.034 0.000 2.689 130 I HA 0.653 4.823 4.170 -0.000 0.000 0.299 130 I C -0.839 175.290 176.117 0.021 0.000 1.059 130 I CA -0.933 60.410 61.300 0.072 0.000 1.055 130 I CB 2.160 40.216 38.000 0.094 0.000 1.243 130 I HN 0.228 nan 8.210 nan 0.000 0.425 131 I N 3.742 124.302 120.570 -0.017 0.000 2.406 131 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 131 I C -0.459 175.622 176.117 -0.061 0.000 0.999 131 I CA -0.472 60.795 61.300 -0.055 0.000 1.124 131 I CB 1.640 39.553 38.000 -0.143 0.000 1.289 131 I HN 0.589 nan 8.210 nan 0.000 0.441 132 N N 6.077 124.744 118.700 -0.055 0.000 2.482 132 N HA 0.161 4.901 4.740 -0.000 0.000 0.242 132 N C -0.517 174.814 175.510 -0.300 0.000 1.100 132 N CA 0.030 52.993 53.050 -0.146 0.000 0.946 132 N CB 0.171 38.558 38.487 -0.166 0.000 1.227 132 N HN 0.367 nan 8.380 nan 0.000 0.508 133 F N 2.602 122.258 119.950 -0.490 0.000 2.730 133 F HA 0.334 4.861 4.527 -0.000 0.000 0.295 133 F C 1.334 176.984 175.800 -0.251 0.000 1.143 133 F CA -0.094 57.615 58.000 -0.486 0.000 1.367 133 F CB 0.088 38.963 39.000 -0.207 0.000 0.970 133 F HN 0.526 nan 8.300 nan 0.000 0.514 134 M N -1.684 117.779 119.600 -0.228 0.000 2.534 134 M HA 0.080 4.560 4.480 -0.000 0.000 0.263 134 M C 0.190 176.520 176.300 0.051 0.000 1.152 134 M CA 0.429 55.721 55.300 -0.013 0.000 1.145 134 M CB 0.192 32.794 32.600 0.002 0.000 1.333 134 M HN 0.016 nan 8.290 nan 0.000 0.477 135 F N 0.829 120.769 119.950 -0.016 0.000 3.074 135 F HA -0.267 4.260 4.527 -0.000 0.000 0.289 135 F C 0.152 175.945 175.800 -0.012 0.000 0.863 135 F CA 0.479 58.456 58.000 -0.039 0.000 1.121 135 F CB -1.995 36.951 39.000 -0.089 0.000 1.169 135 F HN 0.143 nan 8.300 nan 0.000 0.570 136 R N 0.071 120.603 120.500 0.054 0.000 2.807 136 R HA 0.690 5.030 4.340 -0.000 0.000 0.276 136 R C -0.507 175.798 176.300 0.008 0.000 0.979 136 R CA -1.029 55.098 56.100 0.045 0.000 0.928 136 R CB 1.824 32.153 30.300 0.048 0.000 1.191 136 R HN 0.092 nan 8.270 nan 0.000 0.471 137 N N 1.674 120.380 118.700 0.010 0.000 2.425 137 N HA 0.219 4.959 4.740 -0.000 0.000 0.289 137 N C -2.330 173.174 175.510 -0.010 0.000 1.074 137 N CA -1.723 51.324 53.050 -0.005 0.000 0.905 137 N CB 2.270 40.756 38.487 -0.001 0.000 1.586 137 N HN 0.280 nan 8.380 nan 0.000 0.490 138 P HA 0.036 nan 4.420 nan 0.000 0.230 138 P C 0.983 178.271 177.300 -0.019 0.000 1.158 138 P CA 0.586 63.682 63.100 -0.006 0.000 0.769 138 P CB 0.567 32.268 31.700 0.002 0.000 0.807 139 L N -1.227 119.958 121.223 -0.063 0.000 2.567 139 L HA 0.175 4.515 4.340 -0.000 0.000 0.225 139 L C 1.640 178.456 176.870 -0.090 0.000 1.119 139 L CA -0.325 54.437 54.840 -0.130 0.000 0.871 139 L CB -0.477 41.453 42.059 -0.215 0.000 1.036 139 L HN -0.106 nan 8.230 nan 0.000 0.459 140 R N 1.430 121.902 120.500 -0.046 0.000 2.570 140 R HA 0.362 4.702 4.340 -0.000 0.000 0.277 140 R C 0.308 176.585 176.300 -0.037 0.000 1.039 140 R CA 1.015 57.097 56.100 -0.030 0.000 1.065 140 R CB 0.270 30.567 30.300 -0.007 0.000 0.964 140 R HN 0.238 nan 8.270 nan 0.000 0.428 141 G N 4.012 112.789 108.800 -0.038 0.000 2.434 141 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.671 141 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.671 141 G C -2.700 172.167 174.900 -0.055 0.000 1.280 141 G CA -0.809 44.267 45.100 -0.039 0.000 0.975 141 G HN 0.597 nan 8.290 nan 0.000 0.510 142 P HA 0.309 nan 4.420 nan 0.000 0.269 142 P C -0.427 176.833 177.300 -0.067 0.000 1.209 142 P CA -0.069 62.997 63.100 -0.056 0.000 0.776 142 P CB 0.742 32.416 31.700 -0.044 0.000 0.876 143 N N 1.077 119.734 118.700 -0.071 0.000 2.362 143 N HA 0.172 4.912 4.740 -0.000 0.000 0.298 143 N C -1.172 174.317 175.510 -0.035 0.000 1.048 143 N CA -0.544 52.471 53.050 -0.058 0.000 0.858 143 N CB 0.770 39.209 38.487 -0.080 0.000 1.218 143 N HN 0.198 nan 8.380 nan 0.000 0.488 144 D N 2.697 123.086 120.400 -0.018 0.000 2.396 144 D HA 0.193 4.833 4.640 -0.000 0.000 0.225 144 D C 0.823 177.114 176.300 -0.014 0.000 1.121 144 D CA -0.023 53.960 54.000 -0.028 0.000 0.853 144 D CB 1.047 41.814 40.800 -0.054 0.000 1.043 144 D HN 0.732 nan 8.370 nan 0.000 0.500 145 E N 2.989 123.178 120.200 -0.018 0.000 2.401 145 E HA -0.163 4.187 4.350 -0.000 0.000 0.199 145 E C 1.818 178.401 176.600 -0.029 0.000 1.023 145 E CA 1.810 58.197 56.400 -0.021 0.000 0.859 145 E CB -0.806 28.884 29.700 -0.016 0.000 0.780 145 E HN 0.600 nan 8.360 nan 0.000 0.523 146 K N 0.327 120.714 120.400 -0.022 0.000 2.228 146 K HA 0.285 4.605 4.320 -0.000 0.000 0.202 146 K C 2.128 178.738 176.600 0.016 0.000 1.051 146 K CA 0.991 57.277 56.287 -0.001 0.000 0.960 146 K CB -0.351 32.152 32.500 0.004 0.000 0.743 146 K HN 0.557 nan 8.250 nan 0.000 0.458 147 I N -0.836 119.718 120.570 -0.026 0.000 2.339 147 I HA 0.200 4.370 4.170 -0.000 0.000 0.245 147 I C 1.423 177.389 176.117 -0.252 0.000 1.096 147 I CA 0.883 62.151 61.300 -0.052 0.000 1.408 147 I CB 0.377 38.303 38.000 -0.124 0.000 1.092 147 I HN 0.465 nan 8.210 nan 0.000 0.423 148 G N -0.003 108.560 108.800 -0.395 0.000 2.441 148 G HA2 0.331 4.291 3.960 -0.000 0.000 0.294 148 G HA3 0.331 4.291 3.960 -0.000 0.000 0.294 148 G C -3.032 171.730 174.900 -0.230 0.000 1.393 148 G CA -0.631 44.129 45.100 -0.567 0.000 0.796 148 G HN -0.256 nan 8.290 nan 0.000 0.494 149 P HA 0.210 nan 4.420 nan 0.000 0.272 149 P C 0.466 177.813 177.300 0.077 0.000 1.240 149 P CA -0.317 62.807 63.100 0.041 0.000 0.791 149 P CB 1.621 33.361 31.700 0.068 0.000 0.978 150 R N 1.174 121.614 120.500 -0.101 0.000 2.081 150 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 150 R C 0.240 176.185 176.300 -0.591 0.000 1.131 150 R CA 1.722 57.557 56.100 -0.442 0.000 0.960 150 R CB -0.710 29.159 30.300 -0.719 0.000 0.856 150 R HN 0.432 nan 8.270 nan 0.000 0.436 151 F N 1.338 121.337 119.950 0.080 0.000 2.550 151 F HA 0.432 4.959 4.527 -0.000 0.000 0.348 151 F C -2.097 173.749 175.800 0.076 0.000 1.219 151 F CA -3.008 55.031 58.000 0.064 0.000 1.203 151 F CB 0.842 39.869 39.000 0.044 0.000 1.436 151 F HN -0.102 nan 8.300 nan 0.000 0.541 152 P HA -0.001 nan 4.420 nan 0.000 0.265 152 P C -0.250 177.136 177.300 0.144 0.000 1.193 152 P CA -0.010 63.198 63.100 0.180 0.000 0.765 152 P CB 0.680 32.494 31.700 0.191 0.000 0.823 153 D N 2.880 123.348 120.400 0.112 0.000 2.383 153 D HA 0.067 4.707 4.640 -0.000 0.000 0.252 153 D C 0.176 176.518 176.300 0.069 0.000 1.166 153 D CA 0.225 54.274 54.000 0.082 0.000 0.879 153 D CB 0.376 41.215 40.800 0.066 0.000 1.164 153 D HN 0.107 nan 8.370 nan 0.000 0.462 154 M N 2.657 122.292 119.600 0.058 0.000 2.596 154 M HA 0.087 4.567 4.480 -0.000 0.000 0.364 154 M C 1.310 177.631 176.300 0.035 0.000 1.158 154 M CA -0.175 55.153 55.300 0.046 0.000 0.940 154 M CB -0.061 32.566 32.600 0.045 0.000 1.388 154 M HN 0.264 nan 8.290 nan 0.000 0.522 155 S N 0.692 116.413 115.700 0.035 0.000 2.402 155 S HA 0.016 4.486 4.470 -0.000 0.000 0.229 155 S C 0.940 175.555 174.600 0.024 0.000 1.021 155 S CA 0.883 59.100 58.200 0.028 0.000 0.974 155 S CB 0.172 63.389 63.200 0.027 0.000 0.800 155 S HN 0.421 nan 8.310 nan 0.000 0.484 156 S N 0.513 116.229 115.700 0.026 0.000 2.317 156 S HA 0.280 4.750 4.470 -0.000 0.000 0.144 156 S C 0.717 175.331 174.600 0.024 0.000 1.660 156 S CA -0.380 57.834 58.200 0.024 0.000 1.273 156 S CB 1.282 64.498 63.200 0.027 0.000 1.330 156 S HN 0.094 nan 8.310 nan 0.000 0.395 157 V N 1.045 120.968 119.914 0.015 0.000 2.343 157 V HA -0.060 4.060 4.120 -0.000 0.000 0.247 157 V C 1.061 177.157 176.094 0.003 0.000 1.051 157 V CA 1.396 63.701 62.300 0.009 0.000 1.036 157 V CB -0.108 31.711 31.823 -0.006 0.000 0.654 157 V HN 0.551 nan 8.190 nan 0.000 0.451 158 V N 1.310 121.217 119.914 -0.013 0.000 2.461 158 V HA 0.168 4.288 4.120 -0.000 0.000 0.275 158 V C -0.052 176.058 176.094 0.028 0.000 1.047 158 V CA -0.598 61.684 62.300 -0.030 0.000 0.955 158 V CB 1.114 32.885 31.823 -0.086 0.000 0.988 158 V HN 0.448 nan 8.190 nan 0.000 0.471 159 D N 7.031 127.488 120.400 0.095 0.000 2.412 159 D HA 0.102 4.742 4.640 -0.000 0.000 0.257 159 D C -1.451 174.930 176.300 0.135 0.000 1.217 159 D CA -0.926 53.171 54.000 0.162 0.000 0.897 159 D CB 1.420 42.420 40.800 0.334 0.000 1.132 159 D HN 0.271 nan 8.370 nan 0.000 0.493 160 P HA -0.159 nan 4.420 nan 0.000 0.215 160 P C 0.988 178.343 177.300 0.091 0.000 1.153 160 P CA 0.930 64.070 63.100 0.067 0.000 0.853 160 P CB 0.244 31.971 31.700 0.046 0.000 0.788 161 E N -1.732 118.530 120.200 0.105 0.000 2.072 161 E HA -0.163 4.186 4.350 -0.000 0.000 0.190 161 E C 1.862 178.581 176.600 0.198 0.000 0.982 161 E CA 0.890 57.352 56.400 0.104 0.000 0.803 161 E CB -0.880 28.849 29.700 0.048 0.000 0.755 161 E HN 0.312 nan 8.360 nan 0.000 0.453 162 W N 1.821 123.141 121.300 0.032 0.000 2.335 162 W HA -0.110 4.550 4.660 -0.000 0.000 0.311 162 W C 2.404 178.948 176.519 0.041 0.000 1.213 162 W CA 1.823 59.212 57.345 0.073 0.000 1.274 162 W CB -0.871 28.665 29.460 0.128 0.000 1.148 162 W HN 0.045 nan 8.180 nan 0.000 0.498 163 A N 0.432 123.355 122.820 0.171 0.000 1.908 163 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 163 A C 2.214 179.828 177.584 0.051 0.000 1.181 163 A CA 2.122 54.163 52.037 0.006 0.000 0.627 163 A CB -0.953 18.022 19.000 -0.042 0.000 0.818 163 A HN 0.377 nan 8.150 nan 0.000 0.445 164 R N -0.096 120.453 120.500 0.082 0.000 2.073 164 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 164 R C 2.059 178.410 176.300 0.085 0.000 1.134 164 R CA 1.846 57.987 56.100 0.069 0.000 0.952 164 R CB -0.248 30.089 30.300 0.062 0.000 0.850 164 R HN 0.530 nan 8.270 nan 0.000 0.433 165 K N 0.140 120.616 120.400 0.127 0.000 2.097 165 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 165 K C 2.149 178.832 176.600 0.140 0.000 1.050 165 K CA 1.416 57.783 56.287 0.133 0.000 0.938 165 K CB -0.124 32.474 32.500 0.165 0.000 0.718 165 K HN 0.224 nan 8.250 nan 0.000 0.442 166 I N 1.396 122.062 120.570 0.160 0.000 2.163 166 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 166 I C 2.501 178.672 176.117 0.091 0.000 1.085 166 I CA 1.264 62.644 61.300 0.133 0.000 1.347 166 I CB -0.184 37.880 38.000 0.105 0.000 1.044 166 I HN 0.201 nan 8.210 nan 0.000 0.408 167 Q N 0.397 120.238 119.800 0.068 0.000 2.230 167 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 167 Q C 2.001 178.027 176.000 0.044 0.000 0.963 167 Q CA 1.208 57.040 55.803 0.048 0.000 0.866 167 Q CB -0.186 28.572 28.738 0.033 0.000 0.931 167 Q HN 0.593 nan 8.270 nan 0.000 0.452 168 E N 0.325 120.555 120.200 0.050 0.000 2.153 168 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 168 E C 2.055 178.679 176.600 0.040 0.000 0.988 168 E CA 0.738 57.163 56.400 0.043 0.000 0.811 168 E CB 0.026 29.753 29.700 0.045 0.000 0.746 168 E HN 0.167 nan 8.360 nan 0.000 0.466 169 R N 0.231 120.760 120.500 0.048 0.000 2.066 169 R HA 0.019 4.359 4.340 -0.000 0.000 0.224 169 R C 2.025 178.341 176.300 0.028 0.000 1.122 169 R CA 0.763 56.887 56.100 0.040 0.000 0.974 169 R CB 0.181 30.512 30.300 0.051 0.000 0.871 169 R HN 0.122 nan 8.270 nan 0.000 0.435 170 L N -0.616 120.625 121.223 0.030 0.000 2.470 170 L HA 0.227 4.567 4.340 -0.000 0.000 0.219 170 L C 0.454 177.330 176.870 0.010 0.000 1.071 170 L CA -0.050 54.798 54.840 0.013 0.000 0.850 170 L CB 0.367 42.431 42.059 0.008 0.000 1.040 170 L HN 0.057 nan 8.230 nan 0.000 0.475 171 S N 1.408 117.120 115.700 0.020 0.000 3.628 171 S HA -0.133 4.337 4.470 -0.000 0.000 0.373 171 S C 0.246 174.850 174.600 0.007 0.000 0.968 171 S CA 0.185 58.395 58.200 0.015 0.000 1.215 171 S CB -1.650 61.558 63.200 0.013 0.000 0.912 171 S HN 0.229 nan 8.310 nan 0.000 0.495 172 L N 0.469 121.696 121.223 0.008 0.000 2.453 172 L HA 0.302 4.642 4.340 -0.000 0.000 0.261 172 L C 1.023 177.882 176.870 -0.019 0.000 1.179 172 L CA -0.431 54.401 54.840 -0.013 0.000 0.813 172 L CB 0.327 42.386 42.059 0.002 0.000 1.110 172 L HN 0.163 nan 8.230 nan 0.000 0.466 173 K N 1.220 121.586 120.400 -0.056 0.000 2.380 173 K HA 0.124 4.444 4.320 -0.000 0.000 0.267 173 K C -0.531 176.036 176.600 -0.056 0.000 0.990 173 K CA 0.164 56.426 56.287 -0.043 0.000 0.946 173 K CB 0.378 32.812 32.500 -0.111 0.000 0.937 173 K HN 0.477 nan 8.250 nan 0.000 0.491 174 E N -0.208 120.018 120.200 0.043 0.000 2.244 174 E HA 0.609 4.959 4.350 -0.000 0.000 0.266 174 E C -0.422 176.286 176.600 0.180 0.000 0.914 174 E CA -1.063 55.368 56.400 0.052 0.000 0.794 174 E CB 2.114 31.839 29.700 0.041 0.000 1.210 174 E HN 0.661 nan 8.360 nan 0.000 0.414 175 G N -0.002 108.889 108.800 0.153 0.000 2.646 175 G HA2 0.414 4.374 3.960 -0.000 0.000 0.291 175 G HA3 0.414 4.374 3.960 -0.000 0.000 0.291 175 G C -1.416 173.571 174.900 0.144 0.000 1.445 175 G CA -0.578 44.668 45.100 0.244 0.000 0.814 175 G HN 0.293 nan 8.290 nan 0.000 0.495 176 V N 1.021 121.008 119.914 0.122 0.000 2.432 176 V HA 0.373 4.493 4.120 -0.000 0.000 0.275 176 V C -0.653 175.503 176.094 0.104 0.000 1.043 176 V CA -0.556 61.793 62.300 0.082 0.000 0.925 176 V CB 0.958 32.795 31.823 0.023 0.000 0.985 176 V HN 0.660 nan 8.190 nan 0.000 0.466 177 Y N 6.002 126.283 120.300 -0.031 0.000 2.328 177 Y HA 0.636 5.186 4.550 -0.000 0.000 0.337 177 Y C -0.289 175.552 175.900 -0.097 0.000 1.008 177 Y CA -0.629 57.446 58.100 -0.043 0.000 1.129 177 Y CB 1.309 39.748 38.460 -0.036 0.000 1.185 177 Y HN 0.636 nan 8.280 nan 0.000 0.476 178 I N 6.107 126.308 120.570 -0.614 0.000 2.354 178 I HA 0.577 4.747 4.170 -0.000 0.000 0.292 178 I C 0.019 175.631 176.117 -0.842 0.000 0.989 178 I CA -0.501 60.422 61.300 -0.628 0.000 1.188 178 I CB 0.811 38.360 38.000 -0.753 0.000 1.342 178 I HN 0.868 nan 8.210 nan 0.000 0.457 179 G N 7.289 115.825 108.800 -0.439 0.000 2.322 179 G HA2 0.541 4.501 3.960 -0.000 0.000 0.309 179 G HA3 0.541 4.501 3.960 -0.000 0.000 0.309 179 G C -0.768 174.072 174.900 -0.100 0.000 1.121 179 G CA -0.354 44.629 45.100 -0.195 0.000 0.886 179 G HN 0.659 nan 8.290 nan 0.000 0.447 180 V N 1.761 121.667 119.914 -0.013 0.000 3.001 180 V HA 0.572 4.692 4.120 -0.000 0.000 0.314 180 V C 1.104 177.295 176.094 0.162 0.000 1.099 180 V CA -0.913 61.447 62.300 0.101 0.000 0.989 180 V CB 1.664 33.578 31.823 0.151 0.000 1.040 180 V HN 0.615 nan 8.190 nan 0.000 0.434 181 L N 2.942 124.275 121.223 0.183 0.000 2.056 181 L HA 0.471 4.811 4.340 -0.000 0.000 0.207 181 L C 1.491 178.499 176.870 0.231 0.000 1.078 181 L CA 2.674 57.632 54.840 0.196 0.000 0.749 181 L CB -0.960 41.201 42.059 0.170 0.000 0.901 181 L HN 1.764 nan 8.230 nan 0.000 0.433 182 G N -1.104 107.791 108.800 0.158 0.000 2.569 182 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.259 182 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.259 182 G C -1.611 173.307 174.900 0.031 0.000 1.263 182 G CA 0.088 45.216 45.100 0.047 0.000 0.928 182 G HN 0.348 nan 8.290 nan 0.000 0.572 183 P HA 0.152 nan 4.420 nan 0.000 0.245 183 P C 0.978 178.019 177.300 -0.432 0.000 1.203 183 P CA 1.060 63.909 63.100 -0.419 0.000 0.792 183 P CB -0.142 31.237 31.700 -0.535 0.000 0.997 184 S N -0.123 115.431 115.700 -0.243 0.000 2.572 184 S HA 0.131 4.601 4.470 -0.000 0.000 0.279 184 S C 0.126 174.613 174.600 -0.187 0.000 1.341 184 S CA -0.414 57.653 58.200 -0.222 0.000 1.043 184 S CB -0.083 63.068 63.200 -0.081 0.000 0.887 184 S HN -0.041 nan 8.310 nan 0.000 0.516 185 Y N 0.878 121.166 120.300 -0.021 0.000 2.240 185 Y HA 0.376 4.926 4.550 -0.000 0.000 0.341 185 Y C 1.062 176.970 175.900 0.013 0.000 1.326 185 Y CA -0.831 57.269 58.100 0.000 0.000 1.569 185 Y CB 0.237 38.691 38.460 -0.009 0.000 1.426 185 Y HN 0.624 nan 8.280 nan 0.000 0.587 186 E N -0.507 119.832 120.200 0.231 0.000 2.318 186 E HA 0.284 4.633 4.350 -0.000 0.000 0.265 186 E C -0.260 176.359 176.600 0.033 0.000 1.069 186 E CA -0.579 55.879 56.400 0.097 0.000 0.893 186 E CB 0.435 30.170 29.700 0.060 0.000 1.076 186 E HN 0.532 nan 8.360 nan 0.000 0.414 187 T N -1.393 113.147 114.554 -0.023 0.000 2.882 187 T HA 0.242 4.592 4.350 -0.000 0.000 0.287 187 T C -1.876 172.777 174.700 -0.078 0.000 1.014 187 T CA -1.794 60.283 62.100 -0.039 0.000 1.049 187 T CB 1.041 69.883 68.868 -0.042 0.000 1.001 187 T HN 0.091 nan 8.240 nan 0.000 0.525 188 P HA -0.072 nan 4.420 nan 0.000 0.216 188 P C 1.676 178.917 177.300 -0.099 0.000 1.150 188 P CA 1.579 64.635 63.100 -0.072 0.000 0.843 188 P CB -0.330 31.340 31.700 -0.050 0.000 0.787 189 A N -0.036 122.728 122.820 -0.093 0.000 1.908 189 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 189 A C 2.184 179.661 177.584 -0.179 0.000 1.181 189 A CA 1.884 53.859 52.037 -0.104 0.000 0.627 189 A CB -1.296 17.660 19.000 -0.074 0.000 0.818 189 A HN 0.186 nan 8.150 nan 0.000 0.445 190 E N -0.514 119.537 120.200 -0.247 0.000 2.072 190 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 190 E C 1.858 177.977 176.600 -0.802 0.000 0.985 190 E CA 1.020 57.116 56.400 -0.506 0.000 0.801 190 E CB -0.168 29.259 29.700 -0.455 0.000 0.750 190 E HN 0.517 nan 8.360 nan 0.000 0.452 191 I N 0.992 121.286 120.570 -0.459 0.000 2.286 191 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 191 I C 2.166 178.176 176.117 -0.179 0.000 1.115 191 I CA 1.374 62.505 61.300 -0.282 0.000 1.392 191 I CB -0.804 37.128 38.000 -0.113 0.000 1.065 191 I HN 0.109 nan 8.210 nan 0.000 0.418 192 R N -0.027 120.377 120.500 -0.161 0.000 2.115 192 R HA -0.069 4.271 4.340 -0.000 0.000 0.230 192 R C 2.347 178.599 176.300 -0.080 0.000 1.111 192 R CA 0.819 56.863 56.100 -0.093 0.000 0.976 192 R CB -0.287 29.968 30.300 -0.075 0.000 0.870 192 R HN 0.197 nan 8.270 nan 0.000 0.445 193 V N 0.872 120.703 119.914 -0.138 0.000 2.255 193 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 193 V C 2.069 178.198 176.094 0.059 0.000 1.051 193 V CA 1.814 64.079 62.300 -0.059 0.000 1.018 193 V CB -0.524 31.241 31.823 -0.097 0.000 0.641 193 V HN 0.138 nan 8.190 nan 0.000 0.445 194 F N 0.697 120.586 119.950 -0.101 0.000 2.234 194 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 194 F C 2.728 178.447 175.800 -0.135 0.000 1.087 194 F CA 1.279 59.174 58.000 -0.175 0.000 1.340 194 F CB -1.457 37.435 39.000 -0.180 0.000 1.031 194 F HN 0.240 nan 8.300 nan 0.000 0.500 195 E N 0.564 120.811 120.200 0.078 0.000 2.077 195 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 195 E C 2.256 178.857 176.600 0.001 0.000 0.989 195 E CA 1.441 57.847 56.400 0.010 0.000 0.800 195 E CB -0.345 29.344 29.700 -0.018 0.000 0.746 195 E HN 0.484 nan 8.360 nan 0.000 0.452 196 K N -0.392 120.014 120.400 0.009 0.000 2.147 196 K HA 0.034 4.354 4.320 -0.000 0.000 0.205 196 K C 2.241 178.849 176.600 0.014 0.000 1.049 196 K CA 1.408 57.701 56.287 0.009 0.000 0.936 196 K CB -0.229 32.280 32.500 0.016 0.000 0.722 196 K HN 0.321 nan 8.250 nan 0.000 0.446 197 L N -0.556 120.677 121.223 0.018 0.000 2.599 197 L HA 0.057 4.397 4.340 -0.000 0.000 0.230 197 L C 1.047 177.898 176.870 -0.031 0.000 1.141 197 L CA 0.503 55.341 54.840 -0.002 0.000 0.877 197 L CB 0.055 42.095 42.059 -0.031 0.000 1.009 197 L HN 0.467 nan 8.230 nan 0.000 0.447 198 G N -0.005 108.777 108.800 -0.030 0.000 2.144 198 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 198 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 198 G C 0.295 175.165 174.900 -0.049 0.000 0.988 198 G CA -0.109 44.971 45.100 -0.034 0.000 0.659 198 G HN 0.436 nan 8.290 nan 0.000 0.522 199 A N 0.138 122.915 122.820 -0.072 0.000 2.409 199 A HA 0.604 4.924 4.320 -0.000 0.000 0.262 199 A C 1.018 178.573 177.584 -0.050 0.000 1.113 199 A CA 0.544 52.527 52.037 -0.090 0.000 0.790 199 A CB 0.389 19.279 19.000 -0.184 0.000 1.046 199 A HN 0.200 nan 8.150 nan 0.000 0.496 200 D N 1.175 121.567 120.400 -0.013 0.000 2.327 200 D HA 0.175 4.815 4.640 -0.000 0.000 0.205 200 D C -0.054 176.301 176.300 0.091 0.000 0.989 200 D CA 0.999 54.994 54.000 -0.008 0.000 0.873 200 D CB 0.286 41.138 40.800 0.085 0.000 0.955 200 D HN 0.474 nan 8.370 nan 0.000 0.515 201 L N 0.378 121.660 121.223 0.100 0.000 2.434 201 L HA 0.461 4.801 4.340 -0.000 0.000 0.260 201 L C -0.997 175.818 176.870 -0.091 0.000 0.983 201 L CA -0.891 54.022 54.840 0.121 0.000 0.820 201 L CB 3.472 45.698 42.059 0.277 0.000 1.361 201 L HN -0.331 nan 8.230 nan 0.000 0.410 202 V N 1.246 121.115 119.914 -0.075 0.000 2.588 202 V HA 0.985 5.105 4.120 -0.000 0.000 0.304 202 V C -0.363 175.671 176.094 -0.099 0.000 1.042 202 V CA 0.230 62.401 62.300 -0.214 0.000 0.877 202 V CB 1.648 33.463 31.823 -0.013 0.000 0.996 202 V HN 0.844 nan 8.190 nan 0.000 0.425 203 G N 4.456 113.102 108.800 -0.256 0.000 2.727 203 G HA2 0.545 4.504 3.960 -0.000 0.000 0.289 203 G HA3 0.545 4.504 3.960 -0.000 0.000 0.289 203 G C -0.553 174.450 174.900 0.171 0.000 1.418 203 G CA -0.625 44.556 45.100 0.134 0.000 0.818 203 G HN 0.662 nan 8.290 nan 0.000 0.486 204 M N 0.868 120.662 119.600 0.323 0.000 2.412 204 M HA 0.254 4.734 4.480 -0.000 0.000 0.315 204 M C 0.835 177.390 176.300 0.424 0.000 1.092 204 M CA -0.190 55.321 55.300 0.353 0.000 0.974 204 M CB 0.814 33.665 32.600 0.418 0.000 1.437 204 M HN 0.552 nan 8.290 nan 0.000 0.524 205 S N -2.065 113.880 115.700 0.408 0.000 2.855 205 S HA 0.702 5.172 4.470 -0.000 0.000 0.308 205 S C 0.711 175.428 174.600 0.194 0.000 1.077 205 S CA 0.278 58.630 58.200 0.253 0.000 0.896 205 S CB 1.938 65.246 63.200 0.180 0.000 1.339 205 S HN 0.246 nan 8.310 nan 0.000 0.602 206 T N -0.507 114.058 114.554 0.019 0.000 12.862 206 T HA -0.239 4.111 4.350 -0.000 0.000 0.413 206 T C 1.240 175.917 174.700 -0.037 0.000 1.489 206 T CA 1.259 63.308 62.100 -0.085 0.000 2.437 206 T CB -2.064 66.612 68.868 -0.321 0.000 2.763 206 T HN 0.695 nan 8.240 nan 0.000 0.666 207 V N 3.101 123.052 119.914 0.062 0.000 2.255 207 V HA -0.141 3.979 4.120 -0.000 0.000 0.247 207 V C -0.324 175.763 176.094 -0.011 0.000 1.051 207 V CA 2.782 65.105 62.300 0.038 0.000 1.018 207 V CB -1.403 30.458 31.823 0.063 0.000 0.641 207 V HN 0.447 nan 8.190 nan 0.000 0.445 208 P HA -0.164 nan 4.420 nan 0.000 0.215 208 P C 1.625 178.880 177.300 -0.076 0.000 1.157 208 P CA 1.581 64.657 63.100 -0.039 0.000 0.863 208 P CB -0.223 31.459 31.700 -0.031 0.000 0.787 209 E N 0.068 120.211 120.200 -0.095 0.000 2.150 209 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 209 E C 1.928 178.454 176.600 -0.124 0.000 0.985 209 E CA 1.191 57.510 56.400 -0.134 0.000 0.814 209 E CB -1.465 28.153 29.700 -0.135 0.000 0.752 209 E HN 0.077 nan 8.360 nan 0.000 0.466 210 V N 1.966 121.823 119.914 -0.095 0.000 2.343 210 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 210 V C 2.611 178.677 176.094 -0.046 0.000 1.051 210 V CA 1.615 63.869 62.300 -0.076 0.000 1.036 210 V CB -0.492 31.288 31.823 -0.072 0.000 0.654 210 V HN 0.183 nan 8.190 nan 0.000 0.451 211 I N 0.472 121.021 120.570 -0.036 0.000 2.208 211 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 211 I C 2.651 178.773 176.117 0.008 0.000 1.097 211 I CA 1.615 62.910 61.300 -0.007 0.000 1.363 211 I CB -0.574 37.417 38.000 -0.014 0.000 1.051 211 I HN 0.299 nan 8.210 nan 0.000 0.413 212 A N 0.646 123.426 122.820 -0.066 0.000 1.877 212 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 212 A C 2.560 180.085 177.584 -0.098 0.000 1.186 212 A CA 1.821 53.769 52.037 -0.148 0.000 0.620 212 A CB -0.899 17.819 19.000 -0.470 0.000 0.822 212 A HN 0.427 nan 8.150 nan 0.000 0.443 213 A N -0.131 122.624 122.820 -0.109 0.000 1.883 213 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 213 A C 2.107 179.706 177.584 0.024 0.000 1.186 213 A CA 1.951 53.954 52.037 -0.056 0.000 0.624 213 A CB -0.402 18.563 19.000 -0.058 0.000 0.822 213 A HN 0.365 nan 8.150 nan 0.000 0.444 214 K N -0.654 119.773 120.400 0.046 0.000 2.026 214 K HA -0.176 4.143 4.320 -0.000 0.000 0.208 214 K C 1.967 178.642 176.600 0.125 0.000 1.048 214 K CA 1.604 57.936 56.287 0.074 0.000 0.929 214 K CB -0.967 31.573 32.500 0.066 0.000 0.713 214 K HN 0.820 nan 8.250 nan 0.000 0.439 215 H N 0.746 119.854 119.070 0.063 0.000 2.289 215 H HA -0.175 4.381 4.556 -0.000 0.000 0.294 215 H C 1.778 177.184 175.328 0.130 0.000 1.095 215 H CA 2.212 58.325 56.048 0.108 0.000 1.256 215 H CB 0.133 30.001 29.762 0.177 0.000 1.359 215 H HN 0.388 nan 8.280 nan 0.000 0.487 216 C N -0.137 119.232 119.300 0.115 0.000 2.573 216 C HA 0.477 4.937 4.460 -0.000 0.000 0.273 216 C C 1.630 176.607 174.990 -0.022 0.000 1.346 216 C CA 0.303 59.334 59.018 0.022 0.000 1.702 216 C CB -0.790 27.080 27.740 0.217 0.000 1.751 216 C HN 0.811 nan 8.230 nan 0.000 0.583 217 G N 0.820 109.619 108.800 -0.001 0.000 2.149 217 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.235 217 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.235 217 G C -0.241 174.665 174.900 0.009 0.000 1.018 217 G CA 0.164 45.263 45.100 -0.003 0.000 0.728 217 G HN 0.673 nan 8.290 nan 0.000 0.508 218 L N -0.140 121.095 121.223 0.020 0.000 2.375 218 L HA 0.430 4.770 4.340 -0.000 0.000 0.271 218 L C 1.097 178.019 176.870 0.087 0.000 1.107 218 L CA -0.666 54.198 54.840 0.040 0.000 0.806 218 L CB 0.834 42.904 42.059 0.019 0.000 1.146 218 L HN 0.050 nan 8.230 nan 0.000 0.447 219 K N 1.306 121.795 120.400 0.149 0.000 2.295 219 K HA 0.415 4.735 4.320 -0.000 0.000 0.270 219 K C -0.915 175.881 176.600 0.327 0.000 1.011 219 K CA -0.329 56.110 56.287 0.252 0.000 0.953 219 K CB 1.248 33.953 32.500 0.341 0.000 0.956 219 K HN 0.243 nan 8.250 nan 0.000 0.477 220 V N 3.007 123.087 119.914 0.276 0.000 2.638 220 V HA 0.372 4.492 4.120 -0.000 0.000 0.306 220 V C -0.614 175.422 176.094 -0.096 0.000 1.052 220 V CA -0.900 61.447 62.300 0.080 0.000 0.885 220 V CB 1.689 33.503 31.823 -0.014 0.000 0.999 220 V HN 0.606 nan 8.190 nan 0.000 0.424 221 V N 2.765 122.389 119.914 -0.483 0.000 2.914 221 V HA 0.926 5.046 4.120 -0.000 0.000 0.314 221 V C -0.877 174.809 176.094 -0.681 0.000 1.084 221 V CA -0.801 61.070 62.300 -0.714 0.000 0.963 221 V CB 2.142 33.247 31.823 -1.197 0.000 1.025 221 V HN 0.508 nan 8.190 nan 0.000 0.432 222 V N 3.231 122.721 119.914 -0.706 0.000 2.638 222 V HA 0.635 4.755 4.120 -0.000 0.000 0.306 222 V C -1.085 174.593 176.094 -0.693 0.000 1.052 222 V CA -0.192 61.765 62.300 -0.572 0.000 0.885 222 V CB 1.595 33.177 31.823 -0.403 0.000 0.999 222 V HN 0.803 nan 8.190 nan 0.000 0.424 223 F N 1.428 121.217 119.950 -0.269 0.000 2.495 223 F HA 0.664 5.191 4.527 -0.000 0.000 0.327 223 F C 0.589 176.264 175.800 -0.208 0.000 1.103 223 F CA -0.437 57.426 58.000 -0.229 0.000 0.949 223 F CB 2.316 41.182 39.000 -0.224 0.000 1.142 223 F HN 0.344 nan 8.300 nan 0.000 0.457 224 S N 1.242 116.960 115.700 0.029 0.000 2.472 224 S HA 0.523 4.993 4.470 -0.000 0.000 0.303 224 S C -1.049 173.548 174.600 -0.006 0.000 1.099 224 S CA -0.634 57.565 58.200 -0.001 0.000 1.077 224 S CB 1.046 64.266 63.200 0.034 0.000 1.031 224 S HN 0.644 nan 8.310 nan 0.000 0.487 225 C N 3.310 122.609 119.300 -0.002 0.000 2.273 225 C HA 0.452 4.912 4.460 -0.000 0.000 0.328 225 C C 0.450 175.449 174.990 0.015 0.000 1.275 225 C CA -1.081 57.927 59.018 -0.018 0.000 1.704 225 C CB -0.372 27.354 27.740 -0.024 0.000 2.326 225 C HN 0.640 nan 8.230 nan 0.000 0.517 226 V N 4.619 124.533 119.914 0.001 0.000 2.415 226 V HA 0.141 4.261 4.120 -0.000 0.000 0.267 226 V C 1.493 177.603 176.094 0.026 0.000 1.042 226 V CA 0.677 62.998 62.300 0.036 0.000 1.000 226 V CB 0.535 32.386 31.823 0.047 0.000 1.015 226 V HN 1.105 nan 8.190 nan 0.000 0.478 227 T N 0.706 115.279 114.554 0.032 0.000 3.051 227 T HA 0.123 4.473 4.350 -0.000 0.000 0.255 227 T C 0.544 175.241 174.700 -0.005 0.000 1.085 227 T CA 0.297 62.407 62.100 0.016 0.000 1.109 227 T CB -0.051 68.835 68.868 0.029 0.000 0.921 227 T HN 0.767 nan 8.240 nan 0.000 0.488 228 N N -0.125 118.571 118.700 -0.006 0.000 3.265 228 N HA 0.155 4.895 4.740 -0.000 0.000 0.235 228 N C -1.382 174.120 175.510 -0.012 0.000 1.343 228 N CA -0.833 52.198 53.050 -0.032 0.000 0.904 228 N CB 0.769 39.198 38.487 -0.097 0.000 1.492 228 N HN -0.119 nan 8.380 nan 0.000 0.504 229 M N 1.294 120.884 119.600 -0.016 0.000 2.228 229 M HA 0.337 4.817 4.480 -0.000 0.000 0.351 229 M C 1.099 177.374 176.300 -0.041 0.000 1.233 229 M CA -0.293 55.000 55.300 -0.010 0.000 1.129 229 M CB -0.011 32.581 32.600 -0.012 0.000 1.604 229 M HN 0.753 nan 8.290 nan 0.000 0.457 230 A N 2.830 125.635 122.820 -0.024 0.000 2.409 230 A HA 0.540 4.860 4.320 -0.000 0.000 0.246 230 A C 0.483 178.039 177.584 -0.047 0.000 1.099 230 A CA -0.106 51.911 52.037 -0.033 0.000 0.789 230 A CB -0.095 18.910 19.000 0.008 0.000 1.053 230 A HN 0.972 nan 8.150 nan 0.000 0.503 231 A N -0.523 122.268 122.820 -0.048 0.000 2.567 231 A HA 0.464 4.784 4.320 -0.000 0.000 0.240 231 A C 1.627 179.184 177.584 -0.045 0.000 1.053 231 A CA 0.982 52.990 52.037 -0.048 0.000 0.755 231 A CB -0.981 18.000 19.000 -0.033 0.000 0.978 231 A HN 2.749 nan 8.150 nan 0.000 0.507 232 G N 1.578 110.353 108.800 -0.041 0.000 2.234 232 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.235 232 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.235 232 G C 0.804 175.682 174.900 -0.035 0.000 0.997 232 G CA 0.519 45.596 45.100 -0.038 0.000 0.623 232 G HN 0.706 nan 8.290 nan 0.000 0.514 233 I N 1.605 122.153 120.570 -0.036 0.000 2.500 233 I HA 0.177 4.347 4.170 -0.000 0.000 0.252 233 I C 1.792 177.893 176.117 -0.028 0.000 1.142 233 I CA 1.878 63.159 61.300 -0.033 0.000 1.451 233 I CB 0.086 38.066 38.000 -0.033 0.000 1.093 233 I HN 0.545 nan 8.210 nan 0.000 0.430 247 T N 0.530 115.088 114.554 0.007 0.000 2.857 247 T HA 0.166 4.516 4.350 -0.000 0.000 0.266 247 T C 2.175 176.874 174.700 -0.002 0.000 1.048 247 T CA 2.508 64.611 62.100 0.004 0.000 1.139 247 T CB -0.670 68.209 68.868 0.017 0.000 0.874 247 T HN 0.678 nan 8.240 nan 0.000 0.455 248 K N 2.560 122.962 120.400 0.004 0.000 2.032 248 K HA 0.058 4.378 4.320 -0.000 0.000 0.209 248 K C 2.481 179.079 176.600 -0.003 0.000 1.048 248 K CA 2.028 58.317 56.287 0.003 0.000 0.927 248 K CB -1.342 31.162 32.500 0.006 0.000 0.712 248 K HN 0.888 nan 8.250 nan 0.000 0.441 249 M N -1.052 118.545 119.600 -0.004 0.000 2.562 249 M HA 0.283 4.763 4.480 -0.000 0.000 0.257 249 M C 2.118 178.409 176.300 -0.015 0.000 1.099 249 M CA 1.462 56.757 55.300 -0.008 0.000 1.099 249 M CB 0.062 32.659 32.600 -0.006 0.000 1.427 249 M HN 0.162 nan 8.290 nan 0.000 0.489 250 A N 0.215 123.023 122.820 -0.020 0.000 2.251 250 A HA 0.076 4.396 4.320 -0.000 0.000 0.209 250 A C 1.846 179.402 177.584 -0.045 0.000 1.187 250 A CA 0.108 52.123 52.037 -0.035 0.000 0.823 250 A CB -0.324 18.653 19.000 -0.039 0.000 0.846 250 A HN 0.540 nan 8.150 nan 0.000 0.486 251 Q N -0.175 119.606 119.800 -0.030 0.000 2.297 251 Q HA -0.142 4.198 4.340 -0.000 0.000 0.208 251 Q C 1.967 177.949 176.000 -0.031 0.000 0.981 251 Q CA 1.462 57.248 55.803 -0.028 0.000 0.876 251 Q CB -0.471 28.264 28.738 -0.004 0.000 0.921 251 Q HN 0.681 nan 8.270 nan 0.000 0.446 252 G N 0.780 109.561 108.800 -0.031 0.000 2.396 252 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.214 252 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.214 252 G C 1.799 176.664 174.900 -0.058 0.000 1.166 252 G CA 1.289 46.371 45.100 -0.030 0.000 0.793 252 G HN 0.464 nan 8.290 nan 0.000 0.533 253 K N 0.433 120.786 120.400 -0.078 0.000 2.057 253 K HA 0.104 4.424 4.320 -0.000 0.000 0.207 253 K C 2.538 179.027 176.600 -0.184 0.000 1.049 253 K CA 1.404 57.623 56.287 -0.115 0.000 0.931 253 K CB -1.145 31.291 32.500 -0.107 0.000 0.714 253 K HN 0.322 nan 8.250 nan 0.000 0.440 254 I N 1.740 122.197 120.570 -0.188 0.000 2.394 254 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 254 I C 2.571 178.503 176.117 -0.309 0.000 1.136 254 I CA 2.069 63.197 61.300 -0.288 0.000 1.425 254 I CB -0.062 37.796 38.000 -0.237 0.000 1.079 254 I HN 0.765 nan 8.210 nan 0.000 0.425 255 E N 0.234 120.337 120.200 -0.161 0.000 2.077 255 E HA -0.351 3.999 4.350 -0.000 0.000 0.193 255 E C 2.277 178.845 176.600 -0.054 0.000 0.989 255 E CA 1.766 58.140 56.400 -0.043 0.000 0.800 255 E CB -0.300 29.452 29.700 0.087 0.000 0.746 255 E HN 0.502 nan 8.360 nan 0.000 0.452 256 K N 0.795 121.139 120.400 -0.094 0.000 2.057 256 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 256 K C 1.788 178.286 176.600 -0.170 0.000 1.050 256 K CA 1.462 57.697 56.287 -0.086 0.000 0.935 256 K CB -0.577 31.877 32.500 -0.076 0.000 0.715 256 K HN 0.211 nan 8.250 nan 0.000 0.439 257 A N 0.846 123.455 122.820 -0.351 0.000 1.858 257 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 257 A C 2.259 179.513 177.584 -0.549 0.000 1.190 257 A CA 1.773 53.433 52.037 -0.629 0.000 0.617 257 A CB -0.858 17.403 19.000 -1.232 0.000 0.827 257 A HN 0.311 nan 8.150 nan 0.000 0.443 258 L N -0.652 120.250 121.223 -0.535 0.000 2.042 258 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 258 L C 2.792 179.641 176.870 -0.035 0.000 1.076 258 L CA 1.913 56.531 54.840 -0.370 0.000 0.749 258 L CB -1.043 40.499 42.059 -0.862 0.000 0.893 258 L HN 0.381 nan 8.230 nan 0.000 0.432 259 T N -1.562 113.031 114.554 0.066 0.000 2.821 259 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 259 T C 1.900 176.682 174.700 0.136 0.000 1.046 259 T CA 1.706 63.919 62.100 0.187 0.000 1.139 259 T CB -0.255 68.718 68.868 0.174 0.000 0.871 259 T HN 0.341 nan 8.240 nan 0.000 0.454 260 T N 2.086 116.688 114.554 0.080 0.000 2.708 260 T HA -0.038 4.312 4.350 -0.000 0.000 0.266 260 T C 2.441 177.268 174.700 0.211 0.000 1.037 260 T CA 1.201 63.368 62.100 0.111 0.000 1.146 260 T CB -0.575 68.332 68.868 0.065 0.000 0.865 260 T HN 0.439 nan 8.240 nan 0.000 0.435 261 A N 0.973 123.932 122.820 0.231 0.000 1.908 261 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 261 A C 2.597 180.543 177.584 0.604 0.000 1.181 261 A CA 1.538 53.809 52.037 0.391 0.000 0.627 261 A CB -1.094 18.041 19.000 0.226 0.000 0.818 261 A HN 0.352 nan 8.150 nan 0.000 0.445 262 V N 0.034 120.176 119.914 0.380 0.000 2.261 262 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 262 V C 2.443 178.711 176.094 0.291 0.000 1.047 262 V CA 2.383 64.876 62.300 0.322 0.000 1.015 262 V CB -0.894 31.075 31.823 0.244 0.000 0.642 262 V HN 0.649 nan 8.190 nan 0.000 0.446 263 E N 0.140 120.482 120.200 0.236 0.000 2.077 263 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 263 E C 2.067 178.773 176.600 0.176 0.000 0.989 263 E CA 1.742 58.246 56.400 0.173 0.000 0.800 263 E CB -0.205 29.574 29.700 0.131 0.000 0.746 263 E HN 0.660 nan 8.360 nan 0.000 0.452 264 V N -0.983 119.075 119.914 0.240 0.000 3.541 264 V HA 0.048 4.168 4.120 -0.000 0.000 0.267 264 V C 0.943 177.131 176.094 0.157 0.000 1.213 264 V CA -0.110 62.313 62.300 0.206 0.000 1.149 264 V CB -0.804 31.167 31.823 0.247 0.000 0.822 264 V HN -0.021 nan 8.190 nan 0.000 0.462 265 F N 0.000 119.938 119.950 -0.021 0.000 2.286 265 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 265 F CA 0.000 57.753 58.000 -0.412 0.000 1.383 265 F CB 0.000 38.721 39.000 -0.465 0.000 1.145 265 F HN 0.000 nan 8.300 nan 0.000 0.574