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 2xez_1_A DATA FIRST_RESID 7 DATA SEQUENCE EDWDLVQTLG XXXXXEVQLA VNRVTEEAVA VKIVDMXXXX XXXXNIKKEI DATA SEQUENCE CINKMLNHEN VVKFYGHRRE XXIQYLFLEY CSGGELFDRI EPDIGMPEPD DATA SEQUENCE AQRFFHQLMA GVVYLHGIGI THRDIKPENL LLDERDNLKI SDFGLATVFR DATA SEQUENCE YNNRERLLNK MCGTLPYVAP ELLKRREFHA EPVDVWSCGI VLTAMLAGEL DATA SEQUENCE PWDQPSDSCQ EYSDWKEKKT YLNPWKKIDS APLALLHKIL VENPSARITI DATA SEQUENCE PDIKKDRWYN KPLK 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.545 176.600 -0.091 0.000 1.382 7 E CA 0.000 56.348 56.400 -0.087 0.000 0.976 7 E CB 0.000 29.672 29.700 -0.046 0.000 0.812 8 D N 0.707 120.956 120.400 -0.252 0.000 2.317 8 D HA 0.272 4.746 4.640 -0.278 0.000 0.234 8 D C -0.781 175.342 176.300 -0.295 0.000 1.112 8 D CA -0.019 53.888 54.000 -0.154 0.000 0.840 8 D CB 0.324 41.059 40.800 -0.109 0.000 1.078 8 D HN -0.084 nan 8.370 nan 0.000 0.486 9 W N 1.712 123.008 121.300 -0.006 0.000 2.529 9 W HA 0.266 4.754 4.660 -0.286 0.000 0.321 9 W C 0.059 176.582 176.519 0.007 0.000 1.047 9 W CA -0.816 56.535 57.345 0.011 0.000 1.216 9 W CB 1.076 30.576 29.460 0.067 0.000 1.357 9 W HN 0.073 nan 8.180 nan 0.000 0.489 10 D N 3.196 123.700 120.400 0.175 0.000 2.277 10 D HA 0.181 4.654 4.640 -0.278 0.000 0.249 10 D C 0.019 176.391 176.300 0.121 0.000 1.134 10 D CA -0.239 53.825 54.000 0.105 0.000 0.863 10 D CB 1.522 42.348 40.800 0.044 0.000 1.143 10 D HN 0.263 nan 8.370 nan 0.000 0.458 11 L N 3.326 124.605 121.223 0.093 0.000 2.384 11 L HA 0.034 4.208 4.340 -0.278 0.000 0.258 11 L C 1.715 178.611 176.870 0.044 0.000 1.266 11 L CA -0.454 54.429 54.840 0.072 0.000 1.162 11 L CB 0.237 42.337 42.059 0.068 0.000 1.375 11 L HN 0.232 nan 8.230 nan 0.000 0.420 12 V N 2.022 121.955 119.914 0.032 0.000 2.252 12 V HA -0.235 3.719 4.120 -0.278 0.000 0.249 12 V C 1.009 177.110 176.094 0.013 0.000 1.056 12 V CA 1.862 64.171 62.300 0.014 0.000 1.022 12 V CB -0.578 31.241 31.823 -0.007 0.000 0.641 12 V HN 0.979 nan 8.190 nan 0.000 0.445 13 Q N -2.674 117.132 119.800 0.010 0.000 2.630 13 Q HA 0.356 4.530 4.340 -0.278 0.000 0.295 13 Q C -1.234 174.779 176.000 0.021 0.000 0.944 13 Q CA -0.689 55.125 55.803 0.017 0.000 0.766 13 Q CB 1.609 30.359 28.738 0.020 0.000 1.471 13 Q HN 0.064 nan 8.270 nan 0.000 0.416 14 T N 1.656 116.224 114.554 0.025 0.000 2.817 14 T HA 0.351 4.535 4.350 -0.278 0.000 0.293 14 T C 0.675 175.398 174.700 0.037 0.000 0.964 14 T CA -0.252 61.864 62.100 0.026 0.000 1.085 14 T CB 0.413 69.291 68.868 0.018 0.000 0.921 14 T HN 0.486 nan 8.240 nan 0.000 0.502 15 L N 2.130 123.380 121.223 0.046 0.000 2.349 15 L HA 0.401 4.574 4.340 -0.278 0.000 0.200 15 L C 1.511 178.405 176.870 0.040 0.000 1.064 15 L CA 0.101 54.981 54.840 0.068 0.000 0.821 15 L CB -0.161 41.967 42.059 0.115 0.000 1.027 15 L HN 0.674 nan 8.230 nan 0.000 0.476 23 V N 0.791 120.695 119.914 -0.016 0.000 2.709 23 V HA 0.490 4.443 4.120 -0.278 0.000 0.308 23 V C -0.691 175.411 176.094 0.013 0.000 1.062 23 V CA -0.665 61.633 62.300 -0.003 0.000 0.901 23 V CB 1.649 33.480 31.823 0.015 0.000 1.003 23 V HN 0.630 nan 8.190 nan 0.000 0.425 24 Q N 2.025 121.832 119.800 0.012 0.000 2.387 24 Q HA 0.621 4.794 4.340 -0.278 0.000 0.273 24 Q C -1.303 174.707 176.000 0.017 0.000 1.089 24 Q CA -1.077 54.737 55.803 0.020 0.000 0.824 24 Q CB 3.034 31.783 28.738 0.019 0.000 1.367 24 Q HN 0.647 nan 8.270 nan 0.000 0.443 25 L N 1.427 122.646 121.223 -0.006 0.000 2.331 25 L HA 0.599 4.773 4.340 -0.278 0.000 0.278 25 L C -1.212 175.627 176.870 -0.052 0.000 1.106 25 L CA 0.267 55.045 54.840 -0.102 0.000 0.824 25 L CB 0.806 42.724 42.059 -0.235 0.000 1.142 25 L HN 0.646 nan 8.230 nan 0.000 0.443 26 A N 5.385 128.193 122.820 -0.020 0.000 2.331 26 A HA 0.755 4.908 4.320 -0.278 0.000 0.320 26 A C -1.128 176.605 177.584 0.248 0.000 1.138 26 A CA -0.585 51.532 52.037 0.132 0.000 0.790 26 A CB 1.312 20.400 19.000 0.147 0.000 1.206 26 A HN 0.561 nan 8.150 nan 0.000 0.470 27 V N 3.598 123.659 119.914 0.244 0.000 2.417 27 V HA 0.269 4.223 4.120 -0.278 0.000 0.291 27 V C 0.385 176.539 176.094 0.098 0.000 1.024 27 V CA -1.093 61.311 62.300 0.175 0.000 0.861 27 V CB 1.570 33.414 31.823 0.036 0.000 0.985 27 V HN 0.962 nan 8.190 nan 0.000 0.436 28 N N 3.599 122.192 118.700 -0.180 0.000 2.454 28 N HA 0.048 4.622 4.740 -0.278 0.000 0.254 28 N C 1.250 176.503 175.510 -0.428 0.000 1.228 28 N CA 0.125 52.686 53.050 -0.816 0.000 0.900 28 N CB 0.980 38.754 38.487 -1.188 0.000 1.089 28 N HN 0.721 nan 8.380 nan 0.000 0.449 29 R N 2.751 122.993 120.500 -0.430 0.000 2.081 29 R HA -0.084 4.090 4.340 -0.278 0.000 0.235 29 R C 1.205 177.378 176.300 -0.213 0.000 1.131 29 R CA 1.514 57.468 56.100 -0.244 0.000 0.960 29 R CB 0.119 30.293 30.300 -0.210 0.000 0.856 29 R HN 0.511 nan 8.270 nan 0.000 0.436 30 V N -0.304 119.452 119.914 -0.263 0.000 2.521 30 V HA -0.117 3.836 4.120 -0.278 0.000 0.239 30 V C 2.385 178.373 176.094 -0.177 0.000 1.053 30 V CA 1.759 63.945 62.300 -0.191 0.000 1.073 30 V CB 0.003 31.716 31.823 -0.183 0.000 0.746 30 V HN 0.577 nan 8.190 nan 0.000 0.476 31 T N -2.057 112.359 114.554 -0.230 0.000 2.821 31 T HA -0.156 4.027 4.350 -0.278 0.000 0.267 31 T C 1.006 175.627 174.700 -0.132 0.000 1.046 31 T CA 1.342 63.338 62.100 -0.175 0.000 1.139 31 T CB -0.214 68.538 68.868 -0.193 0.000 0.871 31 T HN 0.611 nan 8.240 nan 0.000 0.454 32 E N 0.088 120.190 120.200 -0.163 0.000 3.927 32 E HA -0.148 4.035 4.350 -0.278 0.000 0.330 32 E C -0.445 176.135 176.600 -0.032 0.000 0.751 32 E CA 0.518 56.864 56.400 -0.089 0.000 1.254 32 E CB -1.822 27.846 29.700 -0.053 0.000 1.643 32 E HN 0.744 nan 8.360 nan 0.000 0.430 33 E N 0.405 120.581 120.200 -0.040 0.000 2.415 33 E HA 0.328 4.512 4.350 -0.278 0.000 0.262 33 E C -0.031 176.704 176.600 0.224 0.000 1.038 33 E CA 0.496 56.948 56.400 0.087 0.000 0.921 33 E CB 0.727 30.488 29.700 0.102 0.000 0.950 33 E HN 0.283 nan 8.360 nan 0.000 0.438 34 A N 2.476 125.418 122.820 0.204 0.000 2.304 34 A HA 0.571 4.725 4.320 -0.278 0.000 0.323 34 A C -0.493 177.216 177.584 0.210 0.000 1.195 34 A CA -0.619 51.500 52.037 0.136 0.000 0.826 34 A CB 0.676 19.637 19.000 -0.065 0.000 1.184 34 A HN 0.398 nan 8.150 nan 0.000 0.496 35 V N -1.145 118.850 119.914 0.135 0.000 3.130 35 V HA 0.968 4.922 4.120 -0.278 0.000 0.310 35 V C -0.099 176.063 176.094 0.112 0.000 1.158 35 V CA -0.544 61.855 62.300 0.164 0.000 1.029 35 V CB 1.417 33.205 31.823 -0.057 0.000 1.057 35 V HN 1.740 nan 8.190 nan 0.000 0.436 36 A N 1.674 124.610 122.820 0.193 0.000 2.304 36 A HA 0.854 5.008 4.320 -0.278 0.000 0.323 36 A C -0.612 176.979 177.584 0.013 0.000 1.195 36 A CA -0.655 51.461 52.037 0.131 0.000 0.826 36 A CB 1.379 20.503 19.000 0.207 0.000 1.184 36 A HN 1.477 nan 8.150 nan 0.000 0.496 37 V N 3.514 123.394 119.914 -0.057 0.000 2.350 37 V HA 0.299 4.252 4.120 -0.278 0.000 0.285 37 V C 0.204 176.237 176.094 -0.102 0.000 1.014 37 V CA -0.705 61.487 62.300 -0.180 0.000 0.831 37 V CB 1.336 33.013 31.823 -0.243 0.000 1.000 37 V HN 0.883 nan 8.190 nan 0.000 0.433 38 K N 5.489 125.830 120.400 -0.099 0.000 2.276 38 K HA 0.433 4.586 4.320 -0.278 0.000 0.285 38 K C -0.876 175.639 176.600 -0.143 0.000 1.062 38 K CA -0.523 55.719 56.287 -0.075 0.000 0.918 38 K CB 0.682 33.166 32.500 -0.026 0.000 1.055 38 K HN 0.496 nan 8.250 nan 0.000 0.477 39 I N 5.229 125.702 120.570 -0.162 0.000 2.312 39 I HA 0.245 4.248 4.170 -0.278 0.000 0.290 39 I C -0.269 175.715 176.117 -0.221 0.000 1.008 39 I CA -0.881 60.247 61.300 -0.285 0.000 1.226 39 I CB 1.121 38.973 38.000 -0.246 0.000 1.371 39 I HN 0.178 nan 8.210 nan 0.000 0.468 40 V N 5.698 125.461 119.914 -0.253 0.000 2.482 40 V HA 0.239 4.192 4.120 -0.278 0.000 0.295 40 V C -0.713 175.289 176.094 -0.153 0.000 1.026 40 V CA -0.767 61.438 62.300 -0.158 0.000 0.856 40 V CB 2.069 33.827 31.823 -0.108 0.000 1.001 40 V HN 0.779 nan 8.190 nan 0.000 0.424 41 D N 4.935 125.266 120.400 -0.114 0.000 2.225 41 D HA 0.541 5.014 4.640 -0.278 0.000 0.248 41 D C -0.028 176.241 176.300 -0.052 0.000 1.096 41 D CA -0.505 53.447 54.000 -0.080 0.000 0.863 41 D CB 1.249 42.011 40.800 -0.064 0.000 1.156 41 D HN 0.375 nan 8.370 nan 0.000 0.450 52 I N 2.677 123.218 120.570 -0.049 0.000 3.059 52 I HA 0.130 4.133 4.170 -0.278 0.000 0.270 52 I C 1.779 177.850 176.117 -0.076 0.000 1.238 52 I CA 1.125 62.391 61.300 -0.056 0.000 1.478 52 I CB 0.015 37.986 38.000 -0.047 0.000 1.097 52 I HN 0.093 nan 8.210 nan 0.000 0.455 53 K N 0.110 120.467 120.400 -0.072 0.000 2.186 53 K HA -0.123 4.030 4.320 -0.278 0.000 0.202 53 K C 2.011 178.550 176.600 -0.102 0.000 1.052 53 K CA 0.988 57.223 56.287 -0.087 0.000 0.965 53 K CB 0.018 32.482 32.500 -0.060 0.000 0.746 53 K HN 0.203 nan 8.250 nan 0.000 0.457 54 K N 1.931 122.280 120.400 -0.085 0.000 2.116 54 K HA -0.130 4.023 4.320 -0.278 0.000 0.203 54 K C 1.978 178.518 176.600 -0.101 0.000 1.052 54 K CA 1.125 57.361 56.287 -0.085 0.000 0.952 54 K CB 0.170 32.633 32.500 -0.062 0.000 0.729 54 K HN 0.050 nan 8.250 nan 0.000 0.446 55 E N 0.560 120.704 120.200 -0.092 0.000 2.110 55 E HA -0.182 4.002 4.350 -0.278 0.000 0.193 55 E C 1.767 178.243 176.600 -0.206 0.000 0.988 55 E CA 1.407 57.751 56.400 -0.092 0.000 0.804 55 E CB -0.032 29.636 29.700 -0.054 0.000 0.745 55 E HN 0.424 nan 8.360 nan 0.000 0.458 56 I N 0.248 120.670 120.570 -0.246 0.000 2.353 56 I HA -0.243 3.761 4.170 -0.278 0.000 0.248 56 I C 2.735 178.620 176.117 -0.388 0.000 1.119 56 I CA 0.327 61.385 61.300 -0.403 0.000 1.417 56 I CB -0.325 37.446 38.000 -0.381 0.000 1.078 56 I HN 0.376 nan 8.210 nan 0.000 0.421 57 C N 1.625 120.781 119.300 -0.239 0.000 2.418 57 C HA -0.195 4.098 4.460 -0.278 0.000 0.280 57 C C 2.775 177.649 174.990 -0.194 0.000 1.223 57 C CA 1.054 59.970 59.018 -0.170 0.000 1.736 57 C CB -0.845 26.826 27.740 -0.114 0.000 2.056 57 C HN 0.404 nan 8.230 nan 0.000 0.459 58 I N 1.303 121.755 120.570 -0.197 0.000 2.151 58 I HA -0.259 3.744 4.170 -0.278 0.000 0.243 58 I C 2.450 178.358 176.117 -0.349 0.000 1.080 58 I CA 2.010 63.175 61.300 -0.225 0.000 1.339 58 I CB -0.756 37.135 38.000 -0.181 0.000 1.039 58 I HN 0.519 nan 8.210 nan 0.000 0.409 59 N N 1.045 119.463 118.700 -0.470 0.000 2.094 59 N HA -0.221 4.352 4.740 -0.278 0.000 0.191 59 N C 1.716 176.977 175.510 -0.414 0.000 1.023 59 N CA 1.465 54.153 53.050 -0.603 0.000 0.857 59 N CB -0.184 37.648 38.487 -1.091 0.000 1.013 59 N HN 0.437 nan 8.380 nan 0.000 0.426 60 K N 0.385 120.572 120.400 -0.354 0.000 2.281 60 K HA -0.056 4.098 4.320 -0.278 0.000 0.203 60 K C 1.864 178.456 176.600 -0.013 0.000 1.046 60 K CA 0.991 57.239 56.287 -0.065 0.000 0.938 60 K CB -0.061 32.425 32.500 -0.023 0.000 0.737 60 K HN 0.300 nan 8.250 nan 0.000 0.458 61 M N 0.493 120.051 119.600 -0.070 0.000 2.514 61 M HA 0.060 4.373 4.480 -0.278 0.000 0.258 61 M C 0.223 176.542 176.300 0.033 0.000 1.119 61 M CA 0.532 55.818 55.300 -0.023 0.000 1.111 61 M CB 0.096 32.662 32.600 -0.058 0.000 1.390 61 M HN -0.056 nan 8.290 nan 0.000 0.475 62 L N 1.598 122.828 121.223 0.011 0.000 2.265 62 L HA 0.317 4.491 4.340 -0.278 0.000 0.288 62 L C -0.351 176.611 176.870 0.154 0.000 1.058 62 L CA -0.381 54.534 54.840 0.126 0.000 0.809 62 L CB 0.226 42.255 42.059 -0.050 0.000 1.179 62 L HN 0.108 nan 8.230 nan 0.000 0.429 63 N N 2.688 121.516 118.700 0.213 0.000 2.607 63 N HA 0.327 4.901 4.740 -0.278 0.000 0.271 63 N C -1.369 174.009 175.510 -0.220 0.000 1.142 63 N CA -0.381 52.686 53.050 0.028 0.000 0.810 63 N CB 0.677 39.202 38.487 0.064 0.000 1.306 63 N HN 0.579 nan 8.380 nan 0.000 0.536 64 H N 1.763 120.620 119.070 -0.355 0.000 3.085 64 H HA 0.121 4.509 4.556 -0.279 0.000 0.356 64 H C -0.001 175.211 175.328 -0.193 0.000 1.178 64 H CA -0.358 55.413 56.048 -0.462 0.000 1.214 64 H CB 1.702 30.911 29.762 -0.921 0.000 1.881 64 H HN 0.604 nan 8.280 nan 0.000 0.538 65 E N 2.830 122.724 120.200 -0.509 0.000 2.472 65 E HA -0.100 4.083 4.350 -0.278 0.000 0.200 65 E C -0.381 176.179 176.600 -0.067 0.000 1.046 65 E CA 0.799 57.056 56.400 -0.238 0.000 0.871 65 E CB -0.123 29.428 29.700 -0.248 0.000 0.806 65 E HN 0.537 nan 8.360 nan 0.000 0.533 66 N N 0.035 118.809 118.700 0.124 0.000 2.234 66 N HA 0.156 4.730 4.740 -0.278 0.000 0.227 66 N C -1.163 174.490 175.510 0.238 0.000 1.151 66 N CA -0.192 53.003 53.050 0.242 0.000 0.865 66 N CB 1.497 40.178 38.487 0.323 0.000 1.066 66 N HN -0.100 nan 8.380 nan 0.000 0.515 67 V N 0.963 121.008 119.914 0.218 0.000 2.656 67 V HA 0.294 4.248 4.120 -0.278 0.000 0.307 67 V C 0.303 176.497 176.094 0.165 0.000 1.051 67 V CA -1.087 61.350 62.300 0.228 0.000 0.893 67 V CB 2.191 34.178 31.823 0.274 0.000 0.999 67 V HN -0.209 nan 8.190 nan 0.000 0.426 68 V N 4.394 124.423 119.914 0.191 0.000 2.475 68 V HA -0.007 3.946 4.120 -0.278 0.000 0.292 68 V C 0.813 176.957 176.094 0.084 0.000 1.003 68 V CA 0.096 62.472 62.300 0.127 0.000 1.120 68 V CB -0.451 31.460 31.823 0.148 0.000 0.937 68 V HN 0.806 nan 8.190 nan 0.000 0.476 69 K N 4.581 124.964 120.400 -0.028 0.000 2.401 69 K HA 0.204 4.357 4.320 -0.278 0.000 0.278 69 K C -0.374 176.070 176.600 -0.260 0.000 1.018 69 K CA -0.112 56.097 56.287 -0.130 0.000 0.981 69 K CB 0.451 32.837 32.500 -0.189 0.000 0.933 69 K HN 0.533 nan 8.250 nan 0.000 0.477 70 F N 3.100 122.888 119.950 -0.271 0.000 2.410 70 F HA 0.181 4.563 4.527 -0.241 0.000 0.349 70 F C -0.065 175.629 175.800 -0.177 0.000 1.117 70 F CA -0.466 57.412 58.000 -0.204 0.000 1.104 70 F CB 0.472 39.441 39.000 -0.051 0.000 1.122 70 F HN 0.492 nan 8.300 nan 0.000 0.483 71 Y N 3.494 123.491 120.300 -0.505 0.000 2.441 71 Y HA 0.534 4.907 4.550 -0.296 0.000 0.288 71 Y C 1.374 176.894 175.900 -0.632 0.000 1.118 71 Y CA 0.068 57.922 58.100 -0.409 0.000 1.215 71 Y CB -0.298 38.014 38.460 -0.246 0.000 1.118 71 Y HN 0.671 nan 8.280 nan 0.000 0.547 72 G N -1.130 107.115 108.800 -0.926 0.000 2.327 72 G HA2 0.410 4.203 3.960 -0.278 0.000 0.291 72 G HA3 0.410 4.203 3.960 -0.278 0.000 0.291 72 G C -2.002 172.939 174.900 0.068 0.000 1.290 72 G CA -0.597 44.193 45.100 -0.517 0.000 0.857 72 G HN 0.406 nan 8.290 nan 0.000 0.520 73 H N -1.727 117.496 119.070 0.255 0.000 3.016 73 H HA 0.887 5.319 4.556 -0.206 0.000 0.362 73 H C -0.761 174.769 175.328 0.336 0.000 1.233 73 H CA -1.134 55.163 56.048 0.414 0.000 1.124 73 H CB 1.743 31.753 29.762 0.412 0.000 1.850 73 H HN 0.587 nan 8.280 nan 0.000 0.549 74 R N 1.382 122.116 120.500 0.390 0.000 2.538 74 R HA 0.314 4.487 4.340 -0.278 0.000 0.292 74 R C -0.969 175.525 176.300 0.324 0.000 1.008 74 R CA -0.914 55.335 56.100 0.248 0.000 0.896 74 R CB 2.462 32.892 30.300 0.218 0.000 1.187 74 R HN 0.678 nan 8.270 nan 0.000 0.440 75 R N 2.961 123.609 120.500 0.248 0.000 2.593 75 R HA 0.082 4.256 4.340 -0.278 0.000 0.282 75 R C -0.197 176.213 176.300 0.185 0.000 1.300 75 R CA -0.019 56.218 56.100 0.228 0.000 1.221 75 R CB 0.379 30.792 30.300 0.188 0.000 1.157 75 R HN 0.626 nan 8.270 nan 0.000 0.555 80 Q N 5.071 124.758 119.800 -0.188 0.000 2.312 80 Q HA 0.594 4.767 4.340 -0.278 0.000 0.263 80 Q C -2.028 173.822 176.000 -0.251 0.000 0.995 80 Q CA -0.395 55.366 55.803 -0.071 0.000 0.853 80 Q CB 1.661 30.396 28.738 -0.005 0.000 1.300 80 Q HN 0.419 nan 8.270 nan 0.000 0.448 81 Y N 3.344 123.659 120.300 0.025 0.000 2.345 81 Y HA 0.467 4.858 4.550 -0.264 0.000 0.331 81 Y C -1.037 174.792 175.900 -0.117 0.000 0.959 81 Y CA -0.753 57.279 58.100 -0.114 0.000 1.204 81 Y CB 1.103 39.453 38.460 -0.183 0.000 1.135 81 Y HN 0.496 nan 8.280 nan 0.000 0.477 82 L N 4.320 125.518 121.223 -0.041 0.000 2.295 82 L HA 0.467 4.640 4.340 -0.278 0.000 0.285 82 L C -0.960 175.822 176.870 -0.148 0.000 1.035 82 L CA -0.253 54.644 54.840 0.095 0.000 0.806 82 L CB 0.506 42.701 42.059 0.227 0.000 1.214 82 L HN 0.428 nan 8.230 nan 0.000 0.426 83 F N 4.763 124.732 119.950 0.031 0.000 2.361 83 F HA 0.552 5.026 4.527 -0.087 0.000 0.364 83 F C -0.142 175.639 175.800 -0.031 0.000 1.120 83 F CA -0.357 57.614 58.000 -0.049 0.000 1.102 83 F CB 0.594 39.501 39.000 -0.154 0.000 1.183 83 F HN 0.158 nan 8.300 nan 0.000 0.476 84 L N 2.214 123.543 121.223 0.177 0.000 2.370 84 L HA 0.390 4.564 4.340 -0.278 0.000 0.266 84 L C 0.085 177.020 176.870 0.108 0.000 1.002 84 L CA -1.121 53.751 54.840 0.055 0.000 0.818 84 L CB 2.052 44.187 42.059 0.127 0.000 1.325 84 L HN 0.516 nan 8.230 nan 0.000 0.418 85 E N 1.335 121.460 120.200 -0.125 0.000 2.534 85 E HA -0.164 4.019 4.350 -0.278 0.000 0.264 85 E C -1.514 175.243 176.600 0.262 0.000 0.981 85 E CA 0.161 56.648 56.400 0.144 0.000 0.948 85 E CB 0.513 30.225 29.700 0.021 0.000 0.934 85 E HN 0.404 nan 8.360 nan 0.000 0.459 86 Y N 4.536 124.956 120.300 0.200 0.000 2.320 86 Y HA 0.319 4.702 4.550 -0.279 0.000 0.334 86 Y C -0.936 175.029 175.900 0.108 0.000 1.055 86 Y CA -1.150 57.032 58.100 0.137 0.000 1.143 86 Y CB 0.810 39.354 38.460 0.140 0.000 1.193 86 Y HN 0.490 nan 8.280 nan 0.000 0.477 87 C N 5.883 124.807 119.300 -0.627 0.000 2.264 87 C HA 0.228 4.522 4.460 -0.278 0.000 0.322 87 C C 1.572 176.059 174.990 -0.838 0.000 1.210 87 C CA -0.049 58.656 59.018 -0.522 0.000 1.539 87 C CB -0.445 27.157 27.740 -0.230 0.000 2.167 87 C HN 1.015 nan 8.230 nan 0.000 0.463 88 S N 2.613 117.923 115.700 -0.651 0.000 2.399 88 S HA -0.089 4.214 4.470 -0.278 0.000 0.231 88 S C 1.922 176.437 174.600 -0.142 0.000 1.022 88 S CA 1.595 59.594 58.200 -0.335 0.000 0.983 88 S CB -0.486 62.706 63.200 -0.013 0.000 0.803 88 S HN 0.922 nan 8.310 nan 0.000 0.480 89 G N 1.372 110.101 108.800 -0.118 0.000 2.422 89 G HA2 0.344 4.137 3.960 -0.278 0.000 0.218 89 G HA3 0.344 4.137 3.960 -0.278 0.000 0.218 89 G C 1.020 175.888 174.900 -0.054 0.000 1.146 89 G CA 0.442 45.512 45.100 -0.050 0.000 0.769 89 G HN 1.446 nan 8.290 nan 0.000 0.547 90 G N -0.137 108.606 108.800 -0.094 0.000 2.698 90 G HA2 -0.084 3.709 3.960 -0.278 0.000 0.225 90 G HA3 -0.084 3.709 3.960 -0.278 0.000 0.225 90 G C -0.067 174.797 174.900 -0.060 0.000 1.345 90 G CA -0.025 45.040 45.100 -0.059 0.000 0.871 90 G HN 0.997 nan 8.290 nan 0.000 0.540 91 E N -0.220 119.962 120.200 -0.030 0.000 2.383 91 E HA 0.392 4.576 4.350 -0.278 0.000 0.264 91 E C 1.488 178.063 176.600 -0.041 0.000 1.050 91 E CA -0.244 56.137 56.400 -0.032 0.000 0.896 91 E CB 1.253 30.953 29.700 -0.001 0.000 0.982 91 E HN 1.074 nan 8.360 nan 0.000 0.424 92 L N 3.085 124.244 121.223 -0.108 0.000 2.265 92 L HA -0.083 4.090 4.340 -0.278 0.000 0.215 92 L C 1.706 178.532 176.870 -0.073 0.000 1.117 92 L CA 1.389 56.108 54.840 -0.201 0.000 0.782 92 L CB -0.652 41.227 42.059 -0.300 0.000 0.914 92 L HN 0.802 nan 8.230 nan 0.000 0.441 93 F N 0.377 120.253 119.950 -0.124 0.000 2.171 93 F HA -0.221 4.139 4.527 -0.277 0.000 0.300 93 F C 2.003 177.766 175.800 -0.062 0.000 1.090 93 F CA 1.905 59.857 58.000 -0.081 0.000 1.293 93 F CB -0.228 38.730 39.000 -0.069 0.000 1.013 93 F HN 0.209 nan 8.300 nan 0.000 0.486 94 D N -0.104 120.322 120.400 0.043 0.000 2.348 94 D HA -0.055 4.419 4.640 -0.278 0.000 0.216 94 D C 1.779 178.029 176.300 -0.082 0.000 0.970 94 D CA 0.483 54.466 54.000 -0.028 0.000 0.889 94 D CB -0.151 40.686 40.800 0.062 0.000 0.912 94 D HN 0.329 nan 8.370 nan 0.000 0.524 95 R N 0.234 120.681 120.500 -0.089 0.000 2.317 95 R HA 0.225 4.399 4.340 -0.278 0.000 0.208 95 R C 0.577 176.834 176.300 -0.071 0.000 0.914 95 R CA -0.066 56.003 56.100 -0.052 0.000 1.060 95 R CB 0.491 30.781 30.300 -0.018 0.000 1.015 95 R HN 0.222 nan 8.270 nan 0.000 0.498 96 I N 1.502 121.975 120.570 -0.161 0.000 2.321 96 I HA 0.175 4.179 4.170 -0.278 0.000 0.291 96 I C 0.431 176.425 176.117 -0.204 0.000 0.998 96 I CA -0.544 60.651 61.300 -0.175 0.000 1.227 96 I CB 1.571 39.430 38.000 -0.234 0.000 1.368 96 I HN -0.123 nan 8.210 nan 0.000 0.466 97 E N 8.145 128.262 120.200 -0.138 0.000 2.289 97 E HA 0.283 4.466 4.350 -0.278 0.000 0.278 97 E C -2.344 174.171 176.600 -0.141 0.000 1.032 97 E CA -1.857 54.467 56.400 -0.126 0.000 0.854 97 E CB 1.103 30.754 29.700 -0.082 0.000 1.046 97 E HN 0.234 nan 8.360 nan 0.000 0.409 98 P HA 0.028 nan 4.420 nan 0.000 0.267 98 P C -0.530 176.703 177.300 -0.111 0.000 1.209 98 P CA 0.662 63.682 63.100 -0.134 0.000 0.763 98 P CB 0.508 32.142 31.700 -0.109 0.000 0.816 99 D N 1.671 121.996 120.400 -0.125 0.000 2.911 99 D HA -0.189 4.284 4.640 -0.278 0.000 0.199 99 D C 0.435 176.667 176.300 -0.112 0.000 1.041 99 D CA 1.372 55.301 54.000 -0.118 0.000 1.013 99 D CB -1.360 39.385 40.800 -0.092 0.000 1.093 99 D HN 0.340 nan 8.370 nan 0.000 0.431 100 I N -2.050 118.455 120.570 -0.109 0.000 3.673 100 I HA 0.459 4.462 4.170 -0.278 0.000 0.281 100 I C 1.920 177.978 176.117 -0.098 0.000 1.182 100 I CA 0.462 61.707 61.300 -0.092 0.000 1.391 100 I CB 0.284 38.242 38.000 -0.071 0.000 1.383 100 I HN 0.284 nan 8.210 nan 0.000 0.456 101 G N 2.454 111.190 108.800 -0.105 0.000 2.578 101 G HA2 -0.189 3.605 3.960 -0.278 0.000 0.232 101 G HA3 -0.189 3.605 3.960 -0.278 0.000 0.232 101 G C -0.248 174.618 174.900 -0.057 0.000 1.176 101 G CA 0.097 45.140 45.100 -0.096 0.000 0.968 101 G HN 0.370 nan 8.290 nan 0.000 0.583 102 M N -1.442 118.142 119.600 -0.027 0.000 2.721 102 M HA 0.715 5.028 4.480 -0.278 0.000 0.271 102 M C -3.178 173.129 176.300 0.012 0.000 1.259 102 M CA -1.802 53.502 55.300 0.008 0.000 0.835 102 M CB 1.604 34.240 32.600 0.060 0.000 1.689 102 M HN 0.362 nan 8.290 nan 0.000 0.470 103 P HA 0.107 nan 4.420 nan 0.000 0.265 103 P C -0.067 177.251 177.300 0.030 0.000 1.193 103 P CA 0.198 63.306 63.100 0.012 0.000 0.765 103 P CB 0.594 32.295 31.700 0.001 0.000 0.823 104 E N 4.229 124.460 120.200 0.051 0.000 2.130 104 E HA -0.208 3.975 4.350 -0.278 0.000 0.196 104 E C -0.826 175.839 176.600 0.108 0.000 0.998 104 E CA 1.602 58.074 56.400 0.121 0.000 0.806 104 E CB -0.887 28.912 29.700 0.164 0.000 0.738 104 E HN 0.426 nan 8.360 nan 0.000 0.459 105 P HA -0.091 nan 4.420 nan 0.000 0.217 105 P C 0.496 177.720 177.300 -0.127 0.000 1.151 105 P CA 1.154 64.216 63.100 -0.064 0.000 0.828 105 P CB 0.059 31.721 31.700 -0.065 0.000 0.788 106 D N -0.376 119.951 120.400 -0.122 0.000 2.117 106 D HA -0.086 4.388 4.640 -0.278 0.000 0.198 106 D C 2.007 178.170 176.300 -0.228 0.000 0.982 106 D CA 1.365 55.200 54.000 -0.274 0.000 0.828 106 D CB -0.670 40.028 40.800 -0.170 0.000 0.967 106 D HN 0.038 nan 8.370 nan 0.000 0.464 107 A N 1.171 124.015 122.820 0.040 0.000 1.883 107 A HA -0.266 3.887 4.320 -0.278 0.000 0.217 107 A C 2.168 179.863 177.584 0.185 0.000 1.186 107 A CA 1.845 54.001 52.037 0.198 0.000 0.624 107 A CB -0.796 18.317 19.000 0.188 0.000 0.822 107 A HN 0.215 nan 8.150 nan 0.000 0.444 108 Q N -0.718 119.109 119.800 0.045 0.000 2.084 108 Q HA -0.225 3.949 4.340 -0.278 0.000 0.202 108 Q C 2.395 178.111 176.000 -0.472 0.000 0.978 108 Q CA 1.724 57.327 55.803 -0.333 0.000 0.844 108 Q CB -0.168 28.136 28.738 -0.724 0.000 0.898 108 Q HN 0.700 nan 8.270 nan 0.000 0.426 109 R N -0.622 119.691 120.500 -0.310 0.000 2.083 109 R HA -0.165 4.009 4.340 -0.278 0.000 0.237 109 R C 2.056 178.305 176.300 -0.085 0.000 1.137 109 R CA 1.717 57.681 56.100 -0.226 0.000 0.951 109 R CB -0.294 29.810 30.300 -0.326 0.000 0.851 109 R HN 0.218 nan 8.270 nan 0.000 0.434 110 F N -0.029 119.939 119.950 0.030 0.000 2.134 110 F HA -0.139 4.222 4.527 -0.277 0.000 0.299 110 F C 2.113 177.985 175.800 0.119 0.000 1.097 110 F CA 0.867 58.909 58.000 0.070 0.000 1.264 110 F CB -0.966 38.080 39.000 0.076 0.000 1.001 110 F HN 0.032 nan 8.300 nan 0.000 0.479 111 F N 0.438 120.487 119.950 0.166 0.000 2.134 111 F HA -0.208 4.153 4.527 -0.277 0.000 0.299 111 F C 2.607 178.498 175.800 0.152 0.000 1.097 111 F CA 1.849 59.933 58.000 0.140 0.000 1.264 111 F CB -0.856 38.248 39.000 0.174 0.000 1.001 111 F HN 0.072 nan 8.300 nan 0.000 0.479 112 H N -0.971 118.152 119.070 0.088 0.000 2.387 112 H HA -0.186 4.203 4.556 -0.278 0.000 0.299 112 H C 2.171 177.515 175.328 0.028 0.000 1.099 112 H CA 1.604 57.639 56.048 -0.022 0.000 1.315 112 H CB -0.133 29.537 29.762 -0.153 0.000 1.380 112 H HN 0.406 nan 8.280 nan 0.000 0.513 113 Q N -0.023 119.882 119.800 0.175 0.000 2.123 113 Q HA -0.091 4.082 4.340 -0.278 0.000 0.199 113 Q C 2.217 178.275 176.000 0.098 0.000 0.966 113 Q CA 0.693 56.586 55.803 0.149 0.000 0.845 113 Q CB 0.049 28.893 28.738 0.176 0.000 0.907 113 Q HN 0.308 nan 8.270 nan 0.000 0.439 114 L N 0.193 121.446 121.223 0.049 0.000 2.046 114 L HA -0.166 4.007 4.340 -0.278 0.000 0.208 114 L C 2.019 178.822 176.870 -0.111 0.000 1.077 114 L CA 1.677 56.496 54.840 -0.036 0.000 0.747 114 L CB -0.296 41.732 42.059 -0.052 0.000 0.896 114 L HN 0.214 nan 8.230 nan 0.000 0.432 115 M N -0.550 118.946 119.600 -0.172 0.000 2.117 115 M HA -0.105 4.208 4.480 -0.278 0.000 0.262 115 M C 2.423 178.700 176.300 -0.038 0.000 1.065 115 M CA 1.746 56.959 55.300 -0.146 0.000 1.114 115 M CB -1.664 30.880 32.600 -0.092 0.000 1.361 115 M HN 0.451 nan 8.290 nan 0.000 0.408 116 A N 0.128 122.976 122.820 0.046 0.000 1.902 116 A HA -0.006 4.148 4.320 -0.278 0.000 0.217 116 A C 2.428 179.998 177.584 -0.024 0.000 1.181 116 A CA 1.959 54.050 52.037 0.090 0.000 0.623 116 A CB -1.425 17.695 19.000 0.200 0.000 0.818 116 A HN 0.505 nan 8.150 nan 0.000 0.443 117 G N -0.573 108.222 108.800 -0.009 0.000 2.421 117 G HA2 -0.123 3.670 3.960 -0.278 0.000 0.216 117 G HA3 -0.123 3.670 3.960 -0.278 0.000 0.216 117 G C 1.519 176.368 174.900 -0.084 0.000 1.171 117 G CA 1.305 46.353 45.100 -0.086 0.000 0.775 117 G HN 0.318 nan 8.290 nan 0.000 0.543 118 V N 0.484 120.329 119.914 -0.116 0.000 2.358 118 V HA -0.155 3.799 4.120 -0.278 0.000 0.246 118 V C 3.045 178.952 176.094 -0.311 0.000 1.047 118 V CA 1.372 63.527 62.300 -0.241 0.000 1.035 118 V CB -0.361 31.283 31.823 -0.298 0.000 0.658 118 V HN 0.239 nan 8.190 nan 0.000 0.452 119 V N -0.425 119.387 119.914 -0.170 0.000 2.282 119 V HA -0.360 3.593 4.120 -0.278 0.000 0.249 119 V C 2.224 178.314 176.094 -0.006 0.000 1.057 119 V CA 2.800 65.062 62.300 -0.063 0.000 1.032 119 V CB -0.895 30.930 31.823 0.004 0.000 0.645 119 V HN 0.681 nan 8.190 nan 0.000 0.447 120 Y N 0.594 120.789 120.300 -0.175 0.000 2.070 120 Y HA -0.266 4.117 4.550 -0.280 0.000 0.280 120 Y C 2.272 178.150 175.900 -0.037 0.000 1.148 120 Y CA 1.880 59.878 58.100 -0.170 0.000 1.125 120 Y CB -0.548 37.607 38.460 -0.508 0.000 0.975 120 Y HN 0.136 nan 8.280 nan 0.000 0.492 121 L N -0.500 120.645 121.223 -0.130 0.000 1.990 121 L HA -0.350 3.823 4.340 -0.278 0.000 0.213 121 L C 2.515 179.466 176.870 0.134 0.000 1.072 121 L CA 2.174 56.987 54.840 -0.045 0.000 0.755 121 L CB -1.047 41.128 42.059 0.193 0.000 0.889 121 L HN 0.424 nan 8.230 nan 0.000 0.432 122 H N -1.097 118.043 119.070 0.118 0.000 2.489 122 H HA -0.102 4.287 4.556 -0.278 0.000 0.293 122 H C 2.225 177.639 175.328 0.143 0.000 1.066 122 H CA 0.353 56.577 56.048 0.295 0.000 1.305 122 H CB -0.018 29.881 29.762 0.229 0.000 1.386 122 H HN 0.446 nan 8.280 nan 0.000 0.551 123 G N 1.414 110.270 108.800 0.093 0.000 2.403 123 G HA2 -0.145 3.648 3.960 -0.278 0.000 0.216 123 G HA3 -0.145 3.648 3.960 -0.278 0.000 0.216 123 G C 1.449 176.279 174.900 -0.116 0.000 1.154 123 G CA 0.612 45.705 45.100 -0.012 0.000 0.784 123 G HN 0.511 nan 8.290 nan 0.000 0.538 124 I N -2.204 118.229 120.570 -0.229 0.000 3.864 124 I HA 0.519 4.522 4.170 -0.278 0.000 0.326 124 I C 1.240 177.237 176.117 -0.201 0.000 1.444 124 I CA 0.132 61.291 61.300 -0.236 0.000 1.195 124 I CB -0.184 37.618 38.000 -0.330 0.000 1.124 124 I HN 0.140 nan 8.210 nan 0.000 0.407 125 G N 2.244 110.905 108.800 -0.233 0.000 2.198 125 G HA2 -0.264 3.529 3.960 -0.278 0.000 0.260 125 G HA3 -0.264 3.529 3.960 -0.278 0.000 0.260 125 G C -0.058 174.622 174.900 -0.366 0.000 1.025 125 G CA 0.453 45.202 45.100 -0.584 0.000 0.769 125 G HN 0.578 nan 8.290 nan 0.000 0.507 126 I N 0.155 120.794 120.570 0.114 0.000 2.441 126 I HA 0.540 4.544 4.170 -0.278 0.000 0.295 126 I C 0.329 176.792 176.117 0.577 0.000 0.994 126 I CA -0.675 60.806 61.300 0.302 0.000 1.144 126 I CB 2.272 40.360 38.000 0.147 0.000 1.314 126 I HN 0.095 nan 8.210 nan 0.000 0.445 127 T N 3.597 118.446 114.554 0.491 0.000 2.792 127 T HA 0.206 4.390 4.350 -0.278 0.000 0.280 127 T C 0.842 175.731 174.700 0.315 0.000 0.990 127 T CA -0.343 61.973 62.100 0.360 0.000 0.960 127 T CB 0.697 69.650 68.868 0.142 0.000 0.939 127 T HN 0.636 nan 8.240 nan 0.000 0.439 128 H N 4.972 124.173 119.070 0.219 0.000 2.326 128 H HA 0.027 4.416 4.556 -0.278 0.000 0.301 128 H C 1.290 176.640 175.328 0.035 0.000 1.081 128 H CA 2.109 58.211 56.048 0.091 0.000 1.334 128 H CB 0.202 29.943 29.762 -0.035 0.000 1.385 128 H HN 0.827 nan 8.280 nan 0.000 0.504 129 R N -0.548 120.079 120.500 0.212 0.000 3.840 129 R HA -0.171 4.002 4.340 -0.278 0.000 0.464 129 R C -0.653 175.729 176.300 0.136 0.000 0.986 129 R CA 1.134 57.314 56.100 0.133 0.000 1.305 129 R CB -1.592 28.750 30.300 0.069 0.000 1.950 129 R HN 0.343 nan 8.270 nan 0.000 0.526 130 D N 0.427 121.003 120.400 0.294 0.000 2.968 130 D HA 0.299 4.772 4.640 -0.278 0.000 0.301 130 D C -0.670 175.705 176.300 0.125 0.000 1.226 130 D CA -0.244 53.861 54.000 0.175 0.000 0.746 130 D CB 0.282 41.122 40.800 0.066 0.000 1.278 130 D HN 0.141 nan 8.370 nan 0.000 0.544 131 I N 2.605 123.180 120.570 0.008 0.000 2.337 131 I HA 0.265 4.268 4.170 -0.278 0.000 0.291 131 I C 0.375 176.335 176.117 -0.261 0.000 1.046 131 I CA 0.034 61.217 61.300 -0.195 0.000 1.324 131 I CB 0.417 38.344 38.000 -0.123 0.000 1.409 131 I HN 0.084 nan 8.210 nan 0.000 0.494 132 K N 5.384 125.553 120.400 -0.386 0.000 2.579 132 K HA 0.499 4.652 4.320 -0.278 0.000 0.284 132 K C -2.877 173.534 176.600 -0.315 0.000 0.990 132 K CA -1.560 54.346 56.287 -0.636 0.000 0.880 132 K CB 1.426 33.239 32.500 -1.145 0.000 1.488 132 K HN -0.100 nan 8.250 nan 0.000 0.425 133 P HA -0.097 nan 4.420 nan 0.000 0.221 133 P C 0.235 177.513 177.300 -0.037 0.000 1.150 133 P CA 1.116 64.198 63.100 -0.029 0.000 0.800 133 P CB 0.164 31.950 31.700 0.144 0.000 0.787 134 E N -0.645 119.481 120.200 -0.123 0.000 2.209 134 E HA -0.135 4.048 4.350 -0.278 0.000 0.196 134 E C 1.054 177.567 176.600 -0.145 0.000 0.993 134 E CA 0.963 57.254 56.400 -0.181 0.000 0.819 134 E CB -0.673 28.861 29.700 -0.277 0.000 0.745 134 E HN 0.259 nan 8.360 nan 0.000 0.477 135 N N -0.179 118.423 118.700 -0.164 0.000 2.214 135 N HA 0.136 4.709 4.740 -0.278 0.000 0.214 135 N C -0.751 174.659 175.510 -0.165 0.000 1.132 135 N CA 0.121 53.081 53.050 -0.150 0.000 0.856 135 N CB 0.682 39.077 38.487 -0.154 0.000 1.020 135 N HN 0.103 nan 8.380 nan 0.000 0.509 136 L N 1.559 122.694 121.223 -0.147 0.000 2.337 136 L HA 0.450 4.624 4.340 -0.278 0.000 0.269 136 L C -0.234 176.559 176.870 -0.128 0.000 1.018 136 L CA -0.371 54.385 54.840 -0.141 0.000 0.876 136 L CB 1.223 43.191 42.059 -0.152 0.000 1.236 136 L HN -0.219 nan 8.230 nan 0.000 0.436 137 L N 3.694 124.858 121.223 -0.098 0.000 2.421 137 L HA 0.532 4.705 4.340 -0.278 0.000 0.263 137 L C -0.311 176.503 176.870 -0.094 0.000 1.122 137 L CA -0.583 54.202 54.840 -0.091 0.000 0.804 137 L CB 1.244 43.263 42.059 -0.068 0.000 1.150 137 L HN 0.432 nan 8.230 nan 0.000 0.457 138 L N 1.310 122.476 121.223 -0.096 0.000 2.341 138 L HA 0.362 4.536 4.340 -0.278 0.000 0.278 138 L C -0.412 176.426 176.870 -0.055 0.000 1.005 138 L CA -0.911 53.895 54.840 -0.057 0.000 0.818 138 L CB 1.804 43.831 42.059 -0.054 0.000 1.259 138 L HN 0.629 nan 8.230 nan 0.000 0.418 139 D N 1.655 122.044 120.400 -0.018 0.000 2.440 139 D HA 0.008 4.481 4.640 -0.278 0.000 0.269 139 D C 1.013 177.312 176.300 -0.002 0.000 1.249 139 D CA -0.397 53.586 54.000 -0.029 0.000 1.055 139 D CB 0.512 41.315 40.800 0.004 0.000 1.104 139 D HN 0.596 nan 8.370 nan 0.000 0.561 140 E N 0.392 120.598 120.200 0.009 0.000 2.153 140 E HA -0.251 3.932 4.350 -0.278 0.000 0.194 140 E C 1.474 178.097 176.600 0.038 0.000 0.988 140 E CA 1.024 57.441 56.400 0.029 0.000 0.811 140 E CB -0.401 29.326 29.700 0.045 0.000 0.746 140 E HN 0.523 nan 8.360 nan 0.000 0.466 141 R N 0.433 120.957 120.500 0.041 0.000 2.310 141 R HA 0.013 4.186 4.340 -0.278 0.000 0.202 141 R C -0.196 176.141 176.300 0.062 0.000 0.933 141 R CA 0.527 56.652 56.100 0.042 0.000 1.054 141 R CB 0.091 30.411 30.300 0.033 0.000 0.985 141 R HN 0.022 nan 8.270 nan 0.000 0.489 142 D N 0.185 120.636 120.400 0.086 0.000 3.017 142 D HA -0.139 4.335 4.640 -0.278 0.000 0.220 142 D C -1.038 175.403 176.300 0.235 0.000 1.141 142 D CA 0.740 54.840 54.000 0.167 0.000 0.848 142 D CB -1.159 39.750 40.800 0.181 0.000 1.102 142 D HN 0.177 nan 8.370 nan 0.000 0.427 143 N N 0.754 119.538 118.700 0.140 0.000 2.488 143 N HA 0.272 4.845 4.740 -0.278 0.000 0.274 143 N C 0.363 175.951 175.510 0.130 0.000 1.111 143 N CA -0.325 52.808 53.050 0.139 0.000 0.974 143 N CB 1.093 39.624 38.487 0.074 0.000 1.089 143 N HN 0.363 nan 8.380 nan 0.000 0.465 144 L N 2.385 123.710 121.223 0.169 0.000 2.416 144 L HA 0.204 4.377 4.340 -0.278 0.000 0.272 144 L C -0.354 176.552 176.870 0.061 0.000 1.161 144 L CA -0.062 54.828 54.840 0.084 0.000 0.845 144 L CB 0.296 42.423 42.059 0.113 0.000 1.119 144 L HN 0.245 nan 8.230 nan 0.000 0.464 145 K N 7.009 127.423 120.400 0.022 0.000 2.426 145 K HA 0.439 4.592 4.320 -0.278 0.000 0.254 145 K C -0.822 175.788 176.600 0.017 0.000 0.936 145 K CA -0.572 55.742 56.287 0.045 0.000 0.801 145 K CB 2.188 34.715 32.500 0.044 0.000 1.139 145 K HN 0.604 nan 8.250 nan 0.000 0.424 146 I N 1.692 122.288 120.570 0.044 0.000 2.556 146 I HA 0.008 4.012 4.170 -0.278 0.000 0.284 146 I C 0.722 176.842 176.117 0.005 0.000 1.114 146 I CA 0.263 61.541 61.300 -0.037 0.000 1.418 146 I CB 0.845 38.834 38.000 -0.017 0.000 1.394 146 I HN 0.508 nan 8.210 nan 0.000 0.552 147 S N 5.205 120.842 115.700 -0.105 0.000 2.536 147 S HA 0.488 4.791 4.470 -0.278 0.000 0.287 147 S C -0.960 173.595 174.600 -0.076 0.000 1.101 147 S CA -0.439 57.738 58.200 -0.039 0.000 0.950 147 S CB 1.338 64.534 63.200 -0.006 0.000 1.056 147 S HN 0.767 nan 8.310 nan 0.000 0.481 148 D N 1.876 122.215 120.400 -0.102 0.000 4.013 148 D HA -0.142 4.332 4.640 -0.278 0.000 0.225 148 D C -1.020 175.020 176.300 -0.432 0.000 1.196 148 D CA 0.297 54.221 54.000 -0.127 0.000 0.889 148 D CB -1.394 39.355 40.800 -0.084 0.000 0.572 148 D HN 0.475 nan 8.370 nan 0.000 0.258 149 F N 1.409 121.297 119.950 -0.104 0.000 2.750 149 F HA 0.391 4.751 4.527 -0.279 0.000 0.297 149 F C 2.153 177.851 175.800 -0.171 0.000 1.138 149 F CA 0.147 58.035 58.000 -0.187 0.000 1.346 149 F CB 0.803 39.739 39.000 -0.106 0.000 0.965 149 F HN 0.407 nan 8.300 nan 0.000 0.514 150 G N 0.136 108.897 108.800 -0.066 0.000 2.448 150 G HA2 -0.141 3.652 3.960 -0.278 0.000 0.219 150 G HA3 -0.141 3.652 3.960 -0.278 0.000 0.219 150 G C 1.385 176.240 174.900 -0.074 0.000 1.127 150 G CA 0.659 45.724 45.100 -0.059 0.000 0.766 150 G HN 0.409 nan 8.290 nan 0.000 0.552 151 L N 0.179 121.323 121.223 -0.132 0.000 2.693 151 L HA 0.414 4.587 4.340 -0.278 0.000 0.235 151 L C 1.504 178.327 176.870 -0.079 0.000 1.127 151 L CA -0.420 54.360 54.840 -0.101 0.000 0.914 151 L CB 0.165 42.161 42.059 -0.106 0.000 1.193 151 L HN 0.165 nan 8.230 nan 0.000 0.502 152 A N 0.177 122.950 122.820 -0.077 0.000 2.386 152 A HA 0.494 4.647 4.320 -0.278 0.000 0.248 152 A C 0.169 177.794 177.584 0.069 0.000 1.082 152 A CA 0.427 52.489 52.037 0.041 0.000 0.789 152 A CB 0.688 19.842 19.000 0.257 0.000 1.025 152 A HN 0.115 nan 8.150 nan 0.000 0.490 153 T N -0.124 114.495 114.554 0.107 0.000 2.816 153 T HA 0.461 4.645 4.350 -0.278 0.000 0.299 153 T C -1.072 173.705 174.700 0.127 0.000 1.230 153 T CA -0.394 61.754 62.100 0.081 0.000 1.007 153 T CB 1.101 69.999 68.868 0.050 0.000 1.289 153 T HN 0.643 nan 8.240 nan 0.000 0.508 154 V N 3.985 123.938 119.914 0.065 0.000 2.530 154 V HA 0.387 4.341 4.120 -0.278 0.000 0.282 154 V C 0.516 176.661 176.094 0.085 0.000 1.048 154 V CA 0.179 62.502 62.300 0.040 0.000 0.997 154 V CB 0.672 32.477 31.823 -0.031 0.000 0.987 154 V HN 0.845 nan 8.190 nan 0.000 0.477 155 F N 3.221 123.180 119.950 0.015 0.000 2.817 155 F HA 0.557 4.917 4.527 -0.278 0.000 0.333 155 F C 0.457 176.267 175.800 0.017 0.000 1.085 155 F CA -0.509 57.490 58.000 -0.000 0.000 1.170 155 F CB 0.314 39.308 39.000 -0.010 0.000 1.066 155 F HN 0.319 nan 8.300 nan 0.000 0.564 156 R N 0.846 120.954 120.500 -0.652 0.000 2.533 156 R HA 0.407 4.581 4.340 -0.278 0.000 0.288 156 R C -2.522 173.681 176.300 -0.162 0.000 1.039 156 R CA -0.600 55.250 56.100 -0.418 0.000 0.909 156 R CB 1.997 31.930 30.300 -0.613 0.000 1.195 156 R HN 0.259 nan 8.270 nan 0.000 0.438 157 Y N 3.892 124.079 120.300 -0.189 0.000 2.470 157 Y HA 0.224 4.606 4.550 -0.279 0.000 0.341 157 Y C -0.447 175.396 175.900 -0.095 0.000 1.021 157 Y CA -0.671 57.349 58.100 -0.134 0.000 1.025 157 Y CB 1.607 40.004 38.460 -0.104 0.000 1.266 157 Y HN 0.833 nan 8.280 nan 0.000 0.448 158 N N 3.711 122.179 118.700 -0.387 0.000 2.735 158 N HA -0.295 4.278 4.740 -0.278 0.000 0.248 158 N C -0.114 175.327 175.510 -0.115 0.000 1.083 158 N CA 1.576 54.484 53.050 -0.237 0.000 0.703 158 N CB -1.276 37.140 38.487 -0.118 0.000 1.005 158 N HN 0.821 nan 8.380 nan 0.000 0.550 159 N N -1.636 116.990 118.700 -0.123 0.000 2.741 159 N HA -0.252 4.321 4.740 -0.278 0.000 0.251 159 N C -0.471 175.015 175.510 -0.040 0.000 1.112 159 N CA 1.414 54.417 53.050 -0.078 0.000 0.750 159 N CB -0.306 38.144 38.487 -0.062 0.000 1.119 159 N HN 0.539 nan 8.380 nan 0.000 0.561 160 R N 1.264 121.748 120.500 -0.028 0.000 2.437 160 R HA 0.412 4.586 4.340 -0.278 0.000 0.310 160 R C -0.773 175.533 176.300 0.009 0.000 0.955 160 R CA -0.605 55.498 56.100 0.005 0.000 0.851 160 R CB 0.907 31.221 30.300 0.023 0.000 1.161 160 R HN 0.287 nan 8.270 nan 0.000 0.446 161 E N 3.519 123.742 120.200 0.038 0.000 2.283 161 E HA 0.223 4.406 4.350 -0.278 0.000 0.278 161 E C -0.651 175.990 176.600 0.067 0.000 1.027 161 E CA -0.687 55.763 56.400 0.084 0.000 0.843 161 E CB 0.640 30.446 29.700 0.176 0.000 1.062 161 E HN 0.329 nan 8.360 nan 0.000 0.401 162 R N 4.423 124.968 120.500 0.074 0.000 2.387 162 R HA 0.367 4.541 4.340 -0.278 0.000 0.314 162 R C -0.327 175.969 176.300 -0.007 0.000 0.958 162 R CA -0.765 55.345 56.100 0.017 0.000 0.846 162 R CB 0.528 30.829 30.300 0.002 0.000 1.147 162 R HN 0.563 nan 8.270 nan 0.000 0.447 163 L N 3.349 124.505 121.223 -0.111 0.000 2.439 163 L HA 0.299 4.472 4.340 -0.278 0.000 0.269 163 L C 0.476 177.183 176.870 -0.272 0.000 1.179 163 L CA -0.263 54.435 54.840 -0.236 0.000 0.828 163 L CB 0.175 42.048 42.059 -0.311 0.000 1.106 163 L HN 0.274 nan 8.230 nan 0.000 0.467 164 L N 2.059 123.018 121.223 -0.441 0.000 2.343 164 L HA 0.298 4.471 4.340 -0.278 0.000 0.275 164 L C 0.346 176.659 176.870 -0.929 0.000 1.056 164 L CA -0.305 54.216 54.840 -0.532 0.000 0.804 164 L CB 1.336 43.168 42.059 -0.378 0.000 1.203 164 L HN 0.723 nan 8.230 nan 0.000 0.440 165 N N -0.817 117.568 118.700 -0.525 0.000 2.211 165 N HA 0.043 4.617 4.740 -0.278 0.000 0.216 165 N C -0.219 175.235 175.510 -0.094 0.000 1.240 165 N CA -0.368 52.449 53.050 -0.388 0.000 0.895 165 N CB 0.381 38.734 38.487 -0.223 0.000 1.102 165 N HN 0.207 nan 8.380 nan 0.000 0.498 166 K N 0.998 121.374 120.400 -0.039 0.000 2.350 166 K HA 0.151 4.304 4.320 -0.278 0.000 0.279 166 K C -0.184 176.516 176.600 0.165 0.000 1.027 166 K CA 0.156 56.473 56.287 0.050 0.000 0.969 166 K CB 0.854 33.366 32.500 0.020 0.000 0.954 166 K HN 0.268 nan 8.250 nan 0.000 0.474 167 M N 2.578 122.249 119.600 0.120 0.000 2.120 167 M HA 0.161 4.474 4.480 -0.278 0.000 0.354 167 M C -0.416 175.918 176.300 0.058 0.000 1.287 167 M CA -0.231 55.131 55.300 0.102 0.000 1.103 167 M CB 0.663 33.293 32.600 0.051 0.000 1.623 167 M HN 0.522 nan 8.290 nan 0.000 0.471 168 C N 1.798 121.130 119.300 0.053 0.000 3.154 168 C HA 0.962 5.255 4.460 -0.278 0.000 0.312 168 C C 0.584 175.588 174.990 0.023 0.000 1.349 168 C CA 0.152 59.191 59.018 0.035 0.000 1.518 168 C CB 1.596 29.366 27.740 0.050 0.000 1.934 168 C HN 1.088 nan 8.230 nan 0.000 0.462 169 G N 1.365 110.179 108.800 0.022 0.000 2.548 169 G HA2 0.062 3.856 3.960 -0.278 0.000 0.208 169 G HA3 0.062 3.856 3.960 -0.278 0.000 0.208 169 G C -0.774 174.151 174.900 0.042 0.000 1.308 169 G CA -0.122 44.999 45.100 0.036 0.000 0.924 169 G HN 0.902 nan 8.290 nan 0.000 0.540 170 T N 0.870 115.476 114.554 0.087 0.000 2.829 170 T HA 0.570 4.753 4.350 -0.278 0.000 0.280 170 T C 1.758 176.565 174.700 0.178 0.000 0.999 170 T CA -0.221 61.956 62.100 0.130 0.000 0.983 170 T CB 1.779 70.744 68.868 0.162 0.000 0.968 170 T HN 0.602 nan 8.240 nan 0.000 0.446 171 L N 2.956 124.252 121.223 0.121 0.000 2.042 171 L HA -0.049 4.124 4.340 -0.278 0.000 0.210 171 L C -0.655 176.287 176.870 0.120 0.000 1.076 171 L CA 1.569 56.461 54.840 0.088 0.000 0.749 171 L CB -1.057 41.033 42.059 0.051 0.000 0.893 171 L HN 0.488 nan 8.230 nan 0.000 0.432 172 P HA -0.172 nan 4.420 nan 0.000 0.216 172 P C 1.095 178.360 177.300 -0.060 0.000 1.153 172 P CA 1.461 64.544 63.100 -0.029 0.000 0.848 172 P CB -0.057 31.484 31.700 -0.264 0.000 0.787 173 Y N -1.249 119.138 120.300 0.146 0.000 2.373 173 Y HA -0.005 4.379 4.550 -0.276 0.000 0.293 173 Y C 1.482 177.555 175.900 0.288 0.000 1.129 173 Y CA 0.026 58.244 58.100 0.197 0.000 1.226 173 Y CB -1.069 37.459 38.460 0.113 0.000 1.000 173 Y HN -0.226 nan 8.280 nan 0.000 0.549 174 V N 1.352 121.423 119.914 0.261 0.000 2.763 174 V HA 0.279 4.232 4.120 -0.278 0.000 0.306 174 V C 0.509 176.442 176.094 -0.269 0.000 1.059 174 V CA -0.778 61.545 62.300 0.039 0.000 1.138 174 V CB 0.315 32.110 31.823 -0.046 0.000 0.940 174 V HN 0.279 nan 8.190 nan 0.000 0.489 175 A N 8.718 131.198 122.820 -0.566 0.000 2.386 175 A HA 0.481 4.634 4.320 -0.278 0.000 0.248 175 A C -1.136 175.859 177.584 -0.981 0.000 1.082 175 A CA -0.837 50.434 52.037 -1.277 0.000 0.789 175 A CB 0.013 18.550 19.000 -0.772 0.000 1.025 175 A HN 0.761 nan 8.150 nan 0.000 0.490 176 P HA -0.195 nan 4.420 nan 0.000 0.217 176 P C 1.107 178.125 177.300 -0.470 0.000 1.150 176 P CA 1.569 64.243 63.100 -0.709 0.000 0.832 176 P CB 0.010 31.337 31.700 -0.622 0.000 0.787 177 E N 0.730 120.663 120.200 -0.445 0.000 2.153 177 E HA -0.176 4.007 4.350 -0.278 0.000 0.194 177 E C 2.204 178.530 176.600 -0.456 0.000 0.988 177 E CA 0.813 57.020 56.400 -0.322 0.000 0.811 177 E CB -1.438 28.137 29.700 -0.208 0.000 0.746 177 E HN 0.258 nan 8.360 nan 0.000 0.466 178 L N 0.607 121.381 121.223 -0.747 0.000 2.083 178 L HA -0.138 4.036 4.340 -0.278 0.000 0.209 178 L C 2.603 179.258 176.870 -0.358 0.000 1.083 178 L CA 1.039 55.338 54.840 -0.901 0.000 0.752 178 L CB -0.134 41.433 42.059 -0.820 0.000 0.899 178 L HN 0.084 nan 8.230 nan 0.000 0.433 179 L N -0.208 120.835 121.223 -0.300 0.000 2.093 179 L HA -0.181 3.993 4.340 -0.278 0.000 0.208 179 L C 2.359 179.161 176.870 -0.113 0.000 1.085 179 L CA 1.750 56.481 54.840 -0.182 0.000 0.755 179 L CB -0.494 41.443 42.059 -0.204 0.000 0.904 179 L HN 0.401 nan 8.230 nan 0.000 0.435 180 K N -1.479 118.853 120.400 -0.114 0.000 2.355 180 K HA 0.193 4.347 4.320 -0.278 0.000 0.198 180 K C 0.253 176.846 176.600 -0.013 0.000 1.039 180 K CA -0.274 55.977 56.287 -0.059 0.000 1.075 180 K CB 0.571 33.032 32.500 -0.065 0.000 0.870 180 K HN 0.003 nan 8.250 nan 0.000 0.540 181 R N 1.384 121.896 120.500 0.021 0.000 2.637 181 R HA 0.294 4.467 4.340 -0.278 0.000 0.291 181 R C 0.379 176.776 176.300 0.160 0.000 0.963 181 R CA -0.643 55.512 56.100 0.093 0.000 0.901 181 R CB 1.412 31.795 30.300 0.138 0.000 1.160 181 R HN 0.031 nan 8.270 nan 0.000 0.457 182 R N 0.907 121.458 120.500 0.085 0.000 2.081 182 R HA -0.042 4.131 4.340 -0.278 0.000 0.235 182 R C -0.243 176.046 176.300 -0.017 0.000 1.131 182 R CA 1.547 57.672 56.100 0.043 0.000 0.960 182 R CB 0.500 30.797 30.300 -0.004 0.000 0.856 182 R HN 0.570 nan 8.270 nan 0.000 0.436 183 E N -1.174 118.995 120.200 -0.051 0.000 2.317 183 E HA 0.339 4.523 4.350 -0.278 0.000 0.270 183 E C -1.483 175.015 176.600 -0.169 0.000 0.885 183 E CA -0.727 55.493 56.400 -0.299 0.000 0.760 183 E CB 2.034 31.586 29.700 -0.248 0.000 1.227 183 E HN 0.014 nan 8.360 nan 0.000 0.434 184 F N -1.994 117.888 119.950 -0.114 0.000 2.668 184 F HA 0.396 4.756 4.527 -0.278 0.000 0.309 184 F C -0.346 175.363 175.800 -0.152 0.000 1.117 184 F CA -1.272 56.662 58.000 -0.111 0.000 0.951 184 F CB 0.651 39.615 39.000 -0.060 0.000 1.323 184 F HN 0.296 nan 8.300 nan 0.000 0.451 185 H N 1.140 120.298 119.070 0.146 0.000 2.815 185 H HA 0.319 4.708 4.556 -0.278 0.000 0.350 185 H C 0.763 176.116 175.328 0.043 0.000 1.080 185 H CA 0.772 56.851 56.048 0.052 0.000 1.433 185 H CB 1.807 31.585 29.762 0.027 0.000 1.432 185 H HN 0.949 nan 8.280 nan 0.000 0.592 186 A N 3.758 126.564 122.820 -0.023 0.000 1.897 186 A HA -0.134 4.019 4.320 -0.278 0.000 0.215 186 A C 2.159 179.540 177.584 -0.338 0.000 1.181 186 A CA 1.299 53.210 52.037 -0.210 0.000 0.620 186 A CB -0.169 18.538 19.000 -0.487 0.000 0.821 186 A HN 0.795 nan 8.150 nan 0.000 0.443 187 E N -0.424 119.465 120.200 -0.518 0.000 2.047 187 E HA -0.116 4.067 4.350 -0.278 0.000 0.191 187 E C -0.697 175.875 176.600 -0.048 0.000 0.987 187 E CA 1.298 57.392 56.400 -0.510 0.000 0.799 187 E CB -0.812 28.572 29.700 -0.527 0.000 0.752 187 E HN 0.453 nan 8.360 nan 0.000 0.449 188 P HA -0.128 nan 4.420 nan 0.000 0.221 188 P C 1.244 178.637 177.300 0.155 0.000 1.145 188 P CA 0.843 64.012 63.100 0.115 0.000 0.795 188 P CB 0.118 31.884 31.700 0.110 0.000 0.775 189 V N 0.345 120.316 119.914 0.095 0.000 2.358 189 V HA -0.203 3.750 4.120 -0.278 0.000 0.246 189 V C 1.917 178.118 176.094 0.178 0.000 1.047 189 V CA 2.055 64.405 62.300 0.084 0.000 1.035 189 V CB -1.079 30.758 31.823 0.023 0.000 0.658 189 V HN 0.103 nan 8.190 nan 0.000 0.452 190 D N -0.167 120.341 120.400 0.180 0.000 2.219 190 D HA -0.101 4.372 4.640 -0.278 0.000 0.205 190 D C 2.121 178.559 176.300 0.230 0.000 0.970 190 D CA 0.954 55.087 54.000 0.222 0.000 0.851 190 D CB -0.068 40.913 40.800 0.302 0.000 0.943 190 D HN 0.312 nan 8.370 nan 0.000 0.488 191 V N 0.718 120.783 119.914 0.251 0.000 2.379 191 V HA -0.161 3.793 4.120 -0.278 0.000 0.245 191 V C 2.149 178.409 176.094 0.277 0.000 1.044 191 V CA 1.014 63.456 62.300 0.235 0.000 1.036 191 V CB -0.327 31.626 31.823 0.217 0.000 0.664 191 V HN 0.380 nan 8.190 nan 0.000 0.453 192 W N 1.706 123.085 121.300 0.132 0.000 2.335 192 W HA -0.253 4.240 4.660 -0.279 0.000 0.311 192 W C 2.734 179.344 176.519 0.151 0.000 1.213 192 W CA 2.619 60.048 57.345 0.140 0.000 1.274 192 W CB -0.598 28.929 29.460 0.112 0.000 1.148 192 W HN 0.504 nan 8.180 nan 0.000 0.498 193 S N 0.051 116.022 115.700 0.452 0.000 2.382 193 S HA -0.220 4.083 4.470 -0.278 0.000 0.228 193 S C 2.008 176.752 174.600 0.240 0.000 1.027 193 S CA 1.528 59.949 58.200 0.368 0.000 0.991 193 S CB -1.303 62.085 63.200 0.314 0.000 0.823 193 S HN 0.271 nan 8.310 nan 0.000 0.469 194 C N 2.018 121.443 119.300 0.209 0.000 2.425 194 C HA 0.109 4.402 4.460 -0.278 0.000 0.277 194 C C 3.086 178.244 174.990 0.280 0.000 1.280 194 C CA 0.453 59.615 59.018 0.241 0.000 1.744 194 C CB -1.904 25.969 27.740 0.222 0.000 1.989 194 C HN 0.773 nan 8.230 nan 0.000 0.491 195 G N 0.821 109.707 108.800 0.144 0.000 2.418 195 G HA2 -0.137 3.656 3.960 -0.278 0.000 0.217 195 G HA3 -0.137 3.656 3.960 -0.278 0.000 0.217 195 G C 1.391 176.195 174.900 -0.159 0.000 1.158 195 G CA 0.692 45.766 45.100 -0.043 0.000 0.771 195 G HN 0.387 nan 8.290 nan 0.000 0.545 196 I N 0.989 121.455 120.570 -0.173 0.000 2.264 196 I HA -0.122 3.882 4.170 -0.278 0.000 0.248 196 I C 2.932 178.999 176.117 -0.084 0.000 1.111 196 I CA 0.732 61.904 61.300 -0.214 0.000 1.382 196 I CB -1.125 36.780 38.000 -0.158 0.000 1.060 196 I HN 0.033 nan 8.210 nan 0.000 0.418 197 V N 0.768 120.740 119.914 0.096 0.000 2.343 197 V HA -0.243 3.710 4.120 -0.278 0.000 0.247 197 V C 2.517 178.636 176.094 0.042 0.000 1.051 197 V CA 1.309 63.689 62.300 0.134 0.000 1.036 197 V CB -0.599 31.326 31.823 0.170 0.000 0.654 197 V HN 0.315 nan 8.190 nan 0.000 0.451 198 L N 0.027 121.254 121.223 0.007 0.000 2.083 198 L HA -0.138 4.035 4.340 -0.278 0.000 0.209 198 L C 2.408 179.148 176.870 -0.218 0.000 1.083 198 L CA 2.400 57.157 54.840 -0.139 0.000 0.752 198 L CB -1.114 40.708 42.059 -0.395 0.000 0.899 198 L HN 0.340 nan 8.230 nan 0.000 0.433 199 T N -0.101 114.303 114.554 -0.249 0.000 2.746 199 T HA -0.139 4.044 4.350 -0.278 0.000 0.267 199 T C 1.911 176.419 174.700 -0.320 0.000 1.039 199 T CA 1.343 63.243 62.100 -0.334 0.000 1.142 199 T CB -0.488 68.104 68.868 -0.459 0.000 0.866 199 T HN 0.531 nan 8.240 nan 0.000 0.444 200 A N 1.347 124.021 122.820 -0.244 0.000 1.902 200 A HA -0.028 4.125 4.320 -0.278 0.000 0.217 200 A C 2.345 179.840 177.584 -0.150 0.000 1.181 200 A CA 1.409 53.329 52.037 -0.194 0.000 0.623 200 A CB -0.639 18.305 19.000 -0.094 0.000 0.818 200 A HN 0.441 nan 8.150 nan 0.000 0.443 201 M N -0.635 118.906 119.600 -0.098 0.000 2.117 201 M HA -0.091 4.222 4.480 -0.278 0.000 0.262 201 M C 2.081 178.333 176.300 -0.080 0.000 1.065 201 M CA 1.335 56.605 55.300 -0.050 0.000 1.114 201 M CB -0.487 32.135 32.600 0.037 0.000 1.361 201 M HN 0.375 nan 8.290 nan 0.000 0.408 202 L N -0.782 120.358 121.223 -0.138 0.000 2.109 202 L HA -0.090 4.083 4.340 -0.278 0.000 0.207 202 L C 2.318 179.085 176.870 -0.171 0.000 1.086 202 L CA 1.107 55.851 54.840 -0.160 0.000 0.760 202 L CB -0.544 41.377 42.059 -0.230 0.000 0.910 202 L HN 0.281 nan 8.230 nan 0.000 0.437 203 A N -1.410 121.278 122.820 -0.221 0.000 2.419 203 A HA 0.426 4.579 4.320 -0.278 0.000 0.233 203 A C 1.591 179.045 177.584 -0.217 0.000 1.217 203 A CA 0.553 52.448 52.037 -0.236 0.000 0.944 203 A CB 0.359 19.157 19.000 -0.337 0.000 1.025 203 A HN 0.411 nan 8.150 nan 0.000 0.524 204 G N 0.376 109.054 108.800 -0.203 0.000 2.168 204 G HA2 -0.265 3.529 3.960 -0.278 0.000 0.257 204 G HA3 -0.265 3.529 3.960 -0.278 0.000 0.257 204 G C -0.099 174.677 174.900 -0.207 0.000 0.997 204 G CA 0.902 45.889 45.100 -0.188 0.000 0.708 204 G HN 1.242 nan 8.290 nan 0.000 0.520 205 E N -1.013 119.031 120.200 -0.259 0.000 2.413 205 E HA 0.713 4.896 4.350 -0.278 0.000 0.277 205 E C -0.552 175.824 176.600 -0.374 0.000 0.958 205 E CA -1.432 54.802 56.400 -0.277 0.000 0.779 205 E CB 1.172 30.711 29.700 -0.268 0.000 1.278 205 E HN 0.183 nan 8.360 nan 0.000 0.456 206 L N 2.352 123.361 121.223 -0.358 0.000 2.292 206 L HA 0.336 4.509 4.340 -0.278 0.000 0.284 206 L C -1.442 175.085 176.870 -0.573 0.000 1.065 206 L CA -1.859 52.689 54.840 -0.487 0.000 0.806 206 L CB 1.152 42.968 42.059 -0.406 0.000 1.175 206 L HN 0.608 nan 8.230 nan 0.000 0.431 207 P HA -0.062 nan 4.420 nan 0.000 0.222 207 P C -0.772 176.323 177.300 -0.343 0.000 1.153 207 P CA 1.041 63.622 63.100 -0.865 0.000 0.798 207 P CB 0.149 30.975 31.700 -1.456 0.000 0.796 208 W N -2.294 118.966 121.300 -0.067 0.000 3.005 208 W HA 0.430 4.923 4.660 -0.278 0.000 0.343 208 W C 0.067 176.561 176.519 -0.042 0.000 1.243 208 W CA -0.756 56.589 57.345 -0.001 0.000 1.186 208 W CB -0.420 29.101 29.460 0.100 0.000 1.453 208 W HN -0.444 nan 8.180 nan 0.000 0.575 209 D N 0.241 120.815 120.400 0.289 0.000 2.183 209 D HA -0.034 4.439 4.640 -0.278 0.000 0.205 209 D C 0.283 176.689 176.300 0.177 0.000 0.962 209 D CA 1.293 55.385 54.000 0.154 0.000 0.849 209 D CB 0.390 41.250 40.800 0.100 0.000 0.978 209 D HN 0.538 nan 8.370 nan 0.000 0.488 210 Q N -0.847 119.074 119.800 0.202 0.000 2.522 210 Q HA 0.389 4.562 4.340 -0.278 0.000 0.285 210 Q C -3.040 172.820 176.000 -0.233 0.000 0.982 210 Q CA -1.745 54.097 55.803 0.065 0.000 0.805 210 Q CB 2.187 30.907 28.738 -0.029 0.000 1.457 210 Q HN -0.239 nan 8.270 nan 0.000 0.394 211 P HA 0.045 nan 4.420 nan 0.000 0.225 211 P C -0.916 175.780 177.300 -1.007 0.000 1.830 211 P CA 0.209 62.532 63.100 -1.294 0.000 1.051 211 P CB 0.064 31.144 31.700 -1.034 0.000 1.929 212 S N 0.201 115.549 115.700 -0.587 0.000 2.570 212 S HA 0.364 4.667 4.470 -0.278 0.000 0.286 212 S C 0.500 175.125 174.600 0.042 0.000 1.099 212 S CA -0.571 57.500 58.200 -0.215 0.000 0.913 212 S CB 1.637 64.754 63.200 -0.138 0.000 1.085 212 S HN -0.123 nan 8.310 nan 0.000 0.480 213 D N 1.752 122.203 120.400 0.085 0.000 2.178 213 D HA -0.096 4.378 4.640 -0.278 0.000 0.201 213 D C 2.149 178.485 176.300 0.060 0.000 0.980 213 D CA 1.855 55.913 54.000 0.098 0.000 0.842 213 D CB -0.103 40.729 40.800 0.053 0.000 0.948 213 D HN 0.672 nan 8.370 nan 0.000 0.472 214 S N -0.653 115.066 115.700 0.033 0.000 2.399 214 S HA -0.171 4.133 4.470 -0.278 0.000 0.231 214 S C 1.296 175.923 174.600 0.046 0.000 1.022 214 S CA 0.186 58.403 58.200 0.028 0.000 0.983 214 S CB -0.659 62.548 63.200 0.012 0.000 0.803 214 S HN 0.354 nan 8.310 nan 0.000 0.480 215 C N 2.779 122.114 119.300 0.057 0.000 2.627 215 C HA 0.378 4.671 4.460 -0.278 0.000 0.404 215 C C 1.914 176.978 174.990 0.123 0.000 1.340 215 C CA -0.234 58.838 59.018 0.090 0.000 1.758 215 C CB 0.203 27.997 27.740 0.090 0.000 2.501 215 C HN 0.733 nan 8.230 nan 0.000 0.588 216 Q N 3.293 123.162 119.800 0.115 0.000 2.084 216 Q HA -0.135 4.038 4.340 -0.278 0.000 0.202 216 Q C 1.757 177.854 176.000 0.161 0.000 0.978 216 Q CA 2.308 58.179 55.803 0.114 0.000 0.844 216 Q CB -0.028 28.766 28.738 0.093 0.000 0.898 216 Q HN 0.885 nan 8.270 nan 0.000 0.426 217 E N -0.974 119.361 120.200 0.225 0.000 2.077 217 E HA -0.168 4.015 4.350 -0.278 0.000 0.193 217 E C 1.581 178.454 176.600 0.455 0.000 0.989 217 E CA 1.256 57.859 56.400 0.338 0.000 0.800 217 E CB -0.473 29.455 29.700 0.381 0.000 0.746 217 E HN 0.466 nan 8.360 nan 0.000 0.452 218 Y N 1.115 121.528 120.300 0.188 0.000 2.181 218 Y HA -0.207 4.176 4.550 -0.277 0.000 0.288 218 Y C 2.188 178.106 175.900 0.030 0.000 1.146 218 Y CA 1.508 59.544 58.100 -0.108 0.000 1.164 218 Y CB -0.330 37.839 38.460 -0.485 0.000 0.982 218 Y HN -0.056 nan 8.280 nan 0.000 0.515 219 S N 0.162 115.848 115.700 -0.022 0.000 2.382 219 S HA -0.185 4.118 4.470 -0.278 0.000 0.228 219 S C 1.570 176.137 174.600 -0.055 0.000 1.027 219 S CA 1.365 59.510 58.200 -0.093 0.000 0.991 219 S CB -0.355 62.841 63.200 -0.007 0.000 0.823 219 S HN 0.543 nan 8.310 nan 0.000 0.469 220 D N 0.463 120.899 120.400 0.061 0.000 2.117 220 D HA -0.116 4.357 4.640 -0.278 0.000 0.197 220 D C 1.527 177.864 176.300 0.062 0.000 0.987 220 D CA 0.688 54.730 54.000 0.070 0.000 0.829 220 D CB -0.296 40.580 40.800 0.127 0.000 0.961 220 D HN 0.564 nan 8.370 nan 0.000 0.460 221 W N 2.116 123.386 121.300 -0.051 0.000 2.358 221 W HA -0.164 4.330 4.660 -0.277 0.000 0.303 221 W C 1.669 178.041 176.519 -0.245 0.000 1.208 221 W CA 0.941 58.187 57.345 -0.165 0.000 1.274 221 W CB -0.010 29.454 29.460 0.007 0.000 1.138 221 W HN -0.052 nan 8.180 nan 0.000 0.515 222 K N 0.379 120.573 120.400 -0.342 0.000 2.097 222 K HA -0.179 3.975 4.320 -0.278 0.000 0.206 222 K C 1.723 178.118 176.600 -0.341 0.000 1.049 222 K CA 1.831 57.860 56.287 -0.431 0.000 0.933 222 K CB -0.317 31.946 32.500 -0.395 0.000 0.717 222 K HN 0.221 nan 8.250 nan 0.000 0.442 223 E N 0.588 120.645 120.200 -0.239 0.000 2.482 223 E HA -0.043 4.140 4.350 -0.278 0.000 0.196 223 E C -0.228 176.253 176.600 -0.199 0.000 1.047 223 E CA 0.247 56.544 56.400 -0.172 0.000 0.869 223 E CB 0.207 29.853 29.700 -0.089 0.000 0.836 223 E HN 0.155 nan 8.360 nan 0.000 0.520 224 K N 0.261 120.475 120.400 -0.311 0.000 3.379 224 K HA -0.161 3.992 4.320 -0.278 0.000 0.300 224 K C -0.679 175.806 176.600 -0.190 0.000 1.302 224 K CA 0.520 56.609 56.287 -0.329 0.000 0.877 224 K CB -1.587 30.735 32.500 -0.297 0.000 1.343 224 K HN 0.129 nan 8.250 nan 0.000 0.488 225 K N 1.659 121.949 120.400 -0.183 0.000 2.155 225 K HA 0.045 4.198 4.320 -0.278 0.000 0.240 225 K C 1.293 177.664 176.600 -0.382 0.000 1.193 225 K CA 0.469 56.551 56.287 -0.341 0.000 1.104 225 K CB 0.009 32.269 32.500 -0.400 0.000 1.558 225 K HN 0.255 nan 8.250 nan 0.000 0.313 226 T N -2.498 111.962 114.554 -0.156 0.000 3.129 226 T HA -0.085 4.098 4.350 -0.278 0.000 0.251 226 T C 1.502 176.275 174.700 0.121 0.000 1.117 226 T CA 0.038 62.179 62.100 0.068 0.000 1.034 226 T CB -0.409 68.536 68.868 0.128 0.000 0.968 226 T HN 0.564 nan 8.240 nan 0.000 0.526 227 Y N 1.148 121.543 120.300 0.159 0.000 2.616 227 Y HA 0.477 4.861 4.550 -0.277 0.000 0.296 227 Y C 0.562 176.539 175.900 0.128 0.000 1.154 227 Y CA -1.029 57.142 58.100 0.118 0.000 1.325 227 Y CB -0.944 37.560 38.460 0.074 0.000 1.007 227 Y HN 0.167 nan 8.280 nan 0.000 0.542 228 L N 0.973 122.131 121.223 -0.108 0.000 2.431 228 L HA 0.303 4.476 4.340 -0.278 0.000 0.260 228 L C 0.020 176.919 176.870 0.049 0.000 1.098 228 L CA -1.060 53.788 54.840 0.012 0.000 0.800 228 L CB 0.382 42.417 42.059 -0.040 0.000 1.210 228 L HN 0.053 nan 8.230 nan 0.000 0.465 229 N N 1.506 120.178 118.700 -0.048 0.000 2.513 229 N HA 0.185 4.758 4.740 -0.278 0.000 0.274 229 N C -1.746 173.490 175.510 -0.456 0.000 1.189 229 N CA -1.409 51.512 53.050 -0.214 0.000 0.975 229 N CB 0.877 39.259 38.487 -0.175 0.000 1.157 229 N HN 0.385 nan 8.380 nan 0.000 0.465 230 P HA 0.025 nan 4.420 nan 0.000 0.241 230 P C 0.597 177.533 177.300 -0.607 0.000 1.191 230 P CA 0.641 63.274 63.100 -0.778 0.000 0.771 230 P CB 0.063 31.176 31.700 -0.979 0.000 0.929 231 W N 1.513 122.745 121.300 -0.113 0.000 2.425 231 W HA 0.029 4.522 4.660 -0.278 0.000 0.277 231 W C 2.445 178.935 176.519 -0.049 0.000 1.231 231 W CA 0.509 57.806 57.345 -0.080 0.000 1.248 231 W CB -0.918 28.555 29.460 0.023 0.000 1.117 231 W HN -0.035 nan 8.180 nan 0.000 0.568 232 K N 1.657 122.121 120.400 0.107 0.000 2.147 232 K HA -0.154 3.999 4.320 -0.278 0.000 0.205 232 K C 1.495 178.108 176.600 0.021 0.000 1.049 232 K CA 1.265 57.601 56.287 0.082 0.000 0.936 232 K CB -0.133 32.411 32.500 0.072 0.000 0.722 232 K HN 0.059 nan 8.250 nan 0.000 0.446 233 K N 0.245 120.620 120.400 -0.042 0.000 2.487 233 K HA 0.108 4.261 4.320 -0.278 0.000 0.192 233 K C -0.006 176.554 176.600 -0.067 0.000 1.027 233 K CA 0.240 56.487 56.287 -0.066 0.000 1.054 233 K CB 0.257 32.687 32.500 -0.116 0.000 0.824 233 K HN 0.187 nan 8.250 nan 0.000 0.510 234 I N 1.268 121.811 120.570 -0.045 0.000 2.404 234 I HA 0.080 4.083 4.170 -0.278 0.000 0.293 234 I C -0.074 176.018 176.117 -0.042 0.000 0.992 234 I CA -1.026 60.233 61.300 -0.068 0.000 1.149 234 I CB 1.524 39.481 38.000 -0.072 0.000 1.315 234 I HN -0.040 nan 8.210 nan 0.000 0.446 235 D N 3.067 123.425 120.400 -0.070 0.000 2.378 235 D HA -0.022 4.451 4.640 -0.278 0.000 0.238 235 D C 1.375 177.650 176.300 -0.042 0.000 1.180 235 D CA 0.307 54.285 54.000 -0.035 0.000 0.895 235 D CB 1.122 41.912 40.800 -0.016 0.000 1.192 235 D HN 0.587 nan 8.370 nan 0.000 0.438 236 S N 2.025 117.730 115.700 0.007 0.000 2.382 236 S HA -0.220 4.083 4.470 -0.278 0.000 0.228 236 S C 2.005 176.617 174.600 0.019 0.000 1.027 236 S CA 0.982 59.199 58.200 0.028 0.000 0.991 236 S CB -0.610 62.618 63.200 0.047 0.000 0.823 236 S HN 0.535 nan 8.310 nan 0.000 0.469 237 A N 3.018 125.856 122.820 0.030 0.000 1.877 237 A HA 0.126 4.280 4.320 -0.278 0.000 0.216 237 A C 0.209 177.749 177.584 -0.072 0.000 1.186 237 A CA 1.385 53.471 52.037 0.081 0.000 0.620 237 A CB -1.722 17.425 19.000 0.245 0.000 0.822 237 A HN 0.551 nan 8.150 nan 0.000 0.443 238 P HA -0.096 nan 4.420 nan 0.000 0.217 238 P C 1.612 178.643 177.300 -0.448 0.000 1.151 238 P CA 0.598 63.135 63.100 -0.938 0.000 0.828 238 P CB -0.081 30.910 31.700 -1.180 0.000 0.788 239 L N -0.125 120.956 121.223 -0.236 0.000 2.083 239 L HA -0.073 4.100 4.340 -0.278 0.000 0.209 239 L C 2.202 179.066 176.870 -0.011 0.000 1.083 239 L CA 1.818 56.597 54.840 -0.102 0.000 0.752 239 L CB -1.575 40.484 42.059 -0.000 0.000 0.899 239 L HN -0.124 nan 8.230 nan 0.000 0.433 240 A N -0.807 122.048 122.820 0.058 0.000 1.933 240 A HA -0.202 3.951 4.320 -0.278 0.000 0.218 240 A C 2.213 179.867 177.584 0.117 0.000 1.175 240 A CA 1.843 53.965 52.037 0.142 0.000 0.628 240 A CB -0.930 18.136 19.000 0.109 0.000 0.814 240 A HN 0.463 nan 8.150 nan 0.000 0.444 241 L N -0.235 121.020 121.223 0.053 0.000 2.046 241 L HA -0.074 4.099 4.340 -0.278 0.000 0.208 241 L C 2.217 179.102 176.870 0.025 0.000 1.077 241 L CA 1.638 56.517 54.840 0.065 0.000 0.747 241 L CB -0.567 41.533 42.059 0.069 0.000 0.896 241 L HN 0.392 nan 8.230 nan 0.000 0.432 242 L N -1.231 119.951 121.223 -0.068 0.000 2.083 242 L HA -0.223 3.951 4.340 -0.278 0.000 0.209 242 L C 2.660 179.560 176.870 0.051 0.000 1.083 242 L CA 0.943 55.722 54.840 -0.101 0.000 0.752 242 L CB -0.905 41.033 42.059 -0.202 0.000 0.899 242 L HN 0.407 nan 8.230 nan 0.000 0.433 243 H N 0.551 119.716 119.070 0.159 0.000 2.387 243 H HA -0.137 4.253 4.556 -0.277 0.000 0.299 243 H C 2.241 177.623 175.328 0.090 0.000 1.090 243 H CA 1.330 57.452 56.048 0.124 0.000 1.332 243 H CB 0.080 29.808 29.762 -0.057 0.000 1.386 243 H HN 0.335 nan 8.280 nan 0.000 0.516 244 K N 0.102 120.615 120.400 0.190 0.000 2.057 244 K HA -0.051 4.102 4.320 -0.278 0.000 0.206 244 K C 2.339 179.022 176.600 0.138 0.000 1.050 244 K CA 0.976 57.346 56.287 0.139 0.000 0.935 244 K CB 0.116 32.686 32.500 0.117 0.000 0.715 244 K HN 0.185 nan 8.250 nan 0.000 0.439 245 I N 1.054 121.690 120.570 0.110 0.000 2.233 245 I HA -0.181 3.822 4.170 -0.278 0.000 0.243 245 I C 0.989 177.124 176.117 0.030 0.000 1.093 245 I CA 0.860 62.209 61.300 0.081 0.000 1.380 245 I CB -0.010 38.008 38.000 0.030 0.000 1.067 245 I HN 0.035 nan 8.210 nan 0.000 0.413 246 L N 2.353 123.548 121.223 -0.048 0.000 2.480 246 L HA 0.214 4.387 4.340 -0.278 0.000 0.243 246 L C -0.642 176.431 176.870 0.340 0.000 1.315 246 L CA -0.279 54.426 54.840 -0.225 0.000 1.231 246 L CB -0.237 41.581 42.059 -0.401 0.000 1.444 246 L HN -0.054 nan 8.230 nan 0.000 0.409 247 V N 0.795 120.971 119.914 0.437 0.000 2.398 247 V HA 0.077 4.031 4.120 -0.278 0.000 0.286 247 V C 1.216 177.622 176.094 0.521 0.000 1.026 247 V CA -0.377 62.164 62.300 0.403 0.000 0.868 247 V CB 2.090 34.062 31.823 0.248 0.000 0.982 247 V HN 0.572 nan 8.190 nan 0.000 0.443 248 E N 4.124 124.565 120.200 0.401 0.000 2.110 248 E HA -0.185 3.998 4.350 -0.278 0.000 0.193 248 E C 1.101 177.792 176.600 0.152 0.000 0.988 248 E CA 0.807 57.384 56.400 0.295 0.000 0.804 248 E CB 0.126 29.958 29.700 0.220 0.000 0.745 248 E HN 0.697 nan 8.360 nan 0.000 0.458 249 N N 0.971 119.753 118.700 0.137 0.000 2.402 249 N HA 0.016 4.590 4.740 -0.278 0.000 0.252 249 N C -1.910 173.669 175.510 0.115 0.000 1.118 249 N CA -1.835 51.272 53.050 0.095 0.000 0.945 249 N CB 1.292 39.823 38.487 0.073 0.000 1.147 249 N HN 0.019 nan 8.380 nan 0.000 0.495 250 P HA -0.075 nan 4.420 nan 0.000 0.221 250 P C 0.658 178.014 177.300 0.093 0.000 1.145 250 P CA 0.920 64.087 63.100 0.112 0.000 0.795 250 P CB 0.413 32.173 31.700 0.100 0.000 0.775 251 S N -0.229 115.518 115.700 0.078 0.000 2.446 251 S HA 0.103 4.407 4.470 -0.278 0.000 0.225 251 S C 2.069 176.698 174.600 0.048 0.000 1.016 251 S CA 0.897 59.125 58.200 0.047 0.000 0.943 251 S CB -0.422 62.806 63.200 0.048 0.000 0.786 251 S HN 0.204 nan 8.310 nan 0.000 0.508 252 A N 1.192 124.052 122.820 0.067 0.000 2.081 252 A HA 0.221 4.374 4.320 -0.278 0.000 0.214 252 A C 1.144 178.780 177.584 0.087 0.000 1.158 252 A CA -0.086 51.990 52.037 0.066 0.000 0.724 252 A CB -0.166 18.872 19.000 0.063 0.000 0.826 252 A HN 0.351 nan 8.150 nan 0.000 0.463 253 R N 0.317 120.888 120.500 0.118 0.000 2.640 253 R HA 0.188 4.362 4.340 -0.278 0.000 0.270 253 R C 0.002 176.372 176.300 0.116 0.000 1.024 253 R CA -0.071 56.119 56.100 0.150 0.000 1.085 253 R CB 0.101 30.522 30.300 0.203 0.000 0.963 253 R HN 0.455 nan 8.270 nan 0.000 0.426 254 I N 3.017 123.659 120.570 0.119 0.000 2.754 254 I HA -0.027 3.977 4.170 -0.278 0.000 0.285 254 I C 0.424 176.599 176.117 0.097 0.000 1.166 254 I CA 0.444 61.803 61.300 0.098 0.000 1.417 254 I CB 0.837 38.898 38.000 0.103 0.000 1.382 254 I HN 0.824 nan 8.210 nan 0.000 0.588 255 T N 4.162 118.760 114.554 0.073 0.000 2.944 255 T HA 0.382 4.565 4.350 -0.278 0.000 0.284 255 T C 1.379 176.114 174.700 0.058 0.000 1.010 255 T CA -0.719 61.423 62.100 0.071 0.000 1.025 255 T CB 1.401 70.301 68.868 0.053 0.000 1.079 255 T HN 0.529 nan 8.240 nan 0.000 0.516 256 I N 0.974 121.581 120.570 0.061 0.000 2.163 256 I HA -0.068 3.936 4.170 -0.278 0.000 0.243 256 I C -0.679 175.425 176.117 -0.023 0.000 1.085 256 I CA 1.113 62.424 61.300 0.018 0.000 1.347 256 I CB -1.440 36.575 38.000 0.025 0.000 1.044 256 I HN 0.516 nan 8.210 nan 0.000 0.408 257 P HA -0.152 nan 4.420 nan 0.000 0.218 257 P C 0.869 178.155 177.300 -0.024 0.000 1.146 257 P CA 1.489 64.585 63.100 -0.007 0.000 0.813 257 P CB -0.018 31.693 31.700 0.018 0.000 0.778 258 D N -1.460 118.934 120.400 -0.010 0.000 2.240 258 D HA 0.033 4.506 4.640 -0.278 0.000 0.206 258 D C 1.936 178.222 176.300 -0.023 0.000 0.963 258 D CA 0.475 54.475 54.000 -0.001 0.000 0.863 258 D CB -0.550 40.267 40.800 0.027 0.000 0.973 258 D HN 0.139 nan 8.370 nan 0.000 0.501 259 I N 1.016 121.561 120.570 -0.042 0.000 2.248 259 I HA -0.292 3.711 4.170 -0.278 0.000 0.248 259 I C 2.098 177.985 176.117 -0.383 0.000 1.107 259 I CA 1.190 62.437 61.300 -0.088 0.000 1.373 259 I CB -0.162 37.817 38.000 -0.035 0.000 1.055 259 I HN -0.051 nan 8.210 nan 0.000 0.418 260 K N 0.649 120.798 120.400 -0.419 0.000 2.209 260 K HA -0.167 3.986 4.320 -0.278 0.000 0.204 260 K C 1.608 178.130 176.600 -0.130 0.000 1.048 260 K CA 1.067 57.065 56.287 -0.481 0.000 0.940 260 K CB 0.000 32.382 32.500 -0.198 0.000 0.729 260 K HN 0.116 nan 8.250 nan 0.000 0.451 261 K N 0.806 121.179 120.400 -0.045 0.000 2.404 261 K HA 0.031 4.185 4.320 -0.278 0.000 0.194 261 K C -0.282 176.377 176.600 0.097 0.000 1.023 261 K CA 0.074 56.388 56.287 0.045 0.000 1.094 261 K CB -0.051 32.470 32.500 0.035 0.000 0.841 261 K HN 0.128 nan 8.250 nan 0.000 0.523 262 D N 0.293 120.767 120.400 0.123 0.000 2.443 262 D HA -0.006 4.468 4.640 -0.278 0.000 0.239 262 D C 1.253 177.709 176.300 0.260 0.000 1.136 262 D CA 0.146 54.270 54.000 0.206 0.000 0.879 262 D CB 0.879 41.843 40.800 0.273 0.000 1.195 262 D HN -0.018 nan 8.370 nan 0.000 0.443 263 R N 2.807 123.441 120.500 0.223 0.000 2.081 263 R HA -0.137 4.036 4.340 -0.278 0.000 0.235 263 R C 1.737 178.182 176.300 0.242 0.000 1.131 263 R CA 1.377 57.596 56.100 0.200 0.000 0.960 263 R CB -0.342 30.054 30.300 0.161 0.000 0.856 263 R HN 0.780 nan 8.270 nan 0.000 0.436 264 W N 0.207 121.586 121.300 0.132 0.000 2.381 264 W HA -0.235 4.258 4.660 -0.278 0.000 0.301 264 W C 1.768 178.382 176.519 0.158 0.000 1.205 264 W CA 1.501 58.909 57.345 0.106 0.000 1.285 264 W CB -0.606 28.891 29.460 0.062 0.000 1.133 264 W HN 0.157 nan 8.180 nan 0.000 0.521 265 Y N 1.571 121.965 120.300 0.156 0.000 2.193 265 Y HA -0.287 4.096 4.550 -0.278 0.000 0.285 265 Y C 1.741 177.685 175.900 0.074 0.000 1.166 265 Y CA 2.381 60.535 58.100 0.090 0.000 1.181 265 Y CB -0.472 38.168 38.460 0.300 0.000 0.976 265 Y HN -0.072 nan 8.280 nan 0.000 0.520 266 N N 0.422 119.217 118.700 0.159 0.000 2.235 266 N HA 0.023 4.596 4.740 -0.278 0.000 0.209 266 N C -0.375 175.113 175.510 -0.036 0.000 1.122 266 N CA 0.110 53.194 53.050 0.057 0.000 0.845 266 N CB 0.188 38.749 38.487 0.124 0.000 1.004 266 N HN 0.251 nan 8.380 nan 0.000 0.499 267 K N 2.359 122.689 120.400 -0.117 0.000 2.297 267 K HA 0.236 4.389 4.320 -0.278 0.000 0.286 267 K C -2.586 173.926 176.600 -0.148 0.000 1.053 267 K CA -1.483 54.736 56.287 -0.113 0.000 0.940 267 K CB 0.821 33.254 32.500 -0.113 0.000 1.019 267 K HN -0.170 nan 8.250 nan 0.000 0.475 268 P HA 0.096 nan 4.420 nan 0.000 0.271 268 P C -1.071 176.182 177.300 -0.078 0.000 1.216 268 P CA 0.036 63.088 63.100 -0.079 0.000 0.771 268 P CB 0.596 32.267 31.700 -0.048 0.000 0.864 269 L N 3.391 124.561 121.223 -0.088 0.000 2.409 269 L HA 0.672 4.845 4.340 -0.278 0.000 0.262 269 L C 0.015 176.852 176.870 -0.055 0.000 0.992 269 L CA -0.765 54.032 54.840 -0.071 0.000 0.817 269 L CB 2.292 44.290 42.059 -0.102 0.000 1.350 269 L HN 0.453 nan 8.230 nan 0.000 0.411 270 K N 0.000 120.380 120.400 -0.033 0.000 2.780 270 K HA 0.000 4.153 4.320 -0.278 0.000 0.191 270 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 270 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 270 K HN 0.000 nan 8.250 nan 0.000 0.543