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 2wmv_1_A DATA FIRST_RESID 7 DATA SEQUENCE EDWDLVQTLG XXXXXEVQLA VNRVTEEAVA VKIVDMXXXX XXXXNIKKEI DATA SEQUENCE CINKMLNHEN VVKFYGHRRE GNIQYLFLEY 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 0.000 176.644 176.600 0.074 0.000 1.382 7 E CA 0.000 56.459 56.400 0.099 0.000 0.976 7 E CB 0.000 29.723 29.700 0.038 0.000 0.812 8 D N -0.701 119.726 120.400 0.045 0.000 2.340 8 D HA 0.145 3.999 4.640 -1.309 0.000 0.220 8 D C -0.160 175.990 176.300 -0.250 0.000 1.039 8 D CA 0.194 54.092 54.000 -0.170 0.000 0.866 8 D CB 0.054 40.650 40.800 -0.340 0.000 0.913 8 D HN 0.639 nan 8.370 nan 0.000 0.523 9 W N 1.415 122.708 121.300 -0.011 0.000 2.433 9 W HA 0.360 4.311 4.660 -1.182 0.000 0.315 9 W C 0.008 176.523 176.519 -0.007 0.000 1.087 9 W CA -0.858 56.492 57.345 0.009 0.000 1.205 9 W CB 0.897 30.404 29.460 0.079 0.000 1.288 9 W HN -0.313 nan 8.180 nan 0.000 0.504 10 D N 2.630 123.143 120.400 0.189 0.000 2.193 10 D HA 0.310 4.165 4.640 -1.309 0.000 0.244 10 D C -0.389 175.980 176.300 0.114 0.000 1.064 10 D CA -0.458 53.607 54.000 0.108 0.000 0.845 10 D CB 1.563 42.393 40.800 0.050 0.000 1.148 10 D HN 0.201 nan 8.370 nan 0.000 0.464 11 L N 3.046 124.318 121.223 0.081 0.000 2.334 11 L HA 0.133 3.688 4.340 -1.309 0.000 0.286 11 L C 1.604 178.496 176.870 0.036 0.000 1.108 11 L CA -0.534 54.341 54.840 0.058 0.000 0.875 11 L CB 0.764 42.853 42.059 0.050 0.000 1.246 11 L HN 0.217 nan 8.230 nan 0.000 0.439 12 V N 2.773 122.702 119.914 0.024 0.000 2.343 12 V HA -0.176 3.159 4.120 -1.309 0.000 0.247 12 V C 0.907 177.007 176.094 0.010 0.000 1.051 12 V CA 1.595 63.902 62.300 0.010 0.000 1.036 12 V CB -0.558 31.260 31.823 -0.007 0.000 0.654 12 V HN 0.994 nan 8.190 nan 0.000 0.451 13 Q N -2.392 117.411 119.800 0.006 0.000 2.633 13 Q HA 0.377 3.932 4.340 -1.309 0.000 0.289 13 Q C -1.348 174.665 176.000 0.021 0.000 0.940 13 Q CA -0.689 55.124 55.803 0.016 0.000 0.785 13 Q CB 1.484 30.234 28.738 0.020 0.000 1.467 13 Q HN 0.044 nan 8.270 nan 0.000 0.401 14 T N 2.086 116.657 114.554 0.028 0.000 2.747 14 T HA 0.281 3.846 4.350 -1.309 0.000 0.301 14 T C 1.067 175.793 174.700 0.044 0.000 0.952 14 T CA -0.321 61.797 62.100 0.030 0.000 0.983 14 T CB 0.175 69.057 68.868 0.025 0.000 0.930 14 T HN 0.456 nan 8.240 nan 0.000 0.494 15 L N 2.164 123.422 121.223 0.058 0.000 2.056 15 L HA 0.176 3.731 4.340 -1.309 0.000 0.207 15 L C 1.607 178.513 176.870 0.061 0.000 1.078 15 L CA 0.882 55.773 54.840 0.086 0.000 0.749 15 L CB -0.270 41.868 42.059 0.132 0.000 0.901 15 L HN 0.684 nan 8.230 nan 0.000 0.433 23 V N 1.586 121.500 119.914 -0.000 0.000 2.495 23 V HA 0.462 3.797 4.120 -1.309 0.000 0.298 23 V C -0.463 175.642 176.094 0.019 0.000 1.031 23 V CA -0.530 61.775 62.300 0.008 0.000 0.871 23 V CB 1.512 33.351 31.823 0.025 0.000 0.988 23 V HN 0.606 nan 8.190 nan 0.000 0.432 24 Q N 2.293 122.098 119.800 0.010 0.000 2.394 24 Q HA 0.547 4.102 4.340 -1.309 0.000 0.273 24 Q C -1.230 174.767 176.000 -0.005 0.000 1.089 24 Q CA -1.078 54.732 55.803 0.011 0.000 0.812 24 Q CB 2.977 31.723 28.738 0.013 0.000 1.353 24 Q HN 0.634 nan 8.270 nan 0.000 0.438 25 L N 1.888 123.098 121.223 -0.023 0.000 2.410 25 L HA 0.499 4.054 4.340 -1.309 0.000 0.273 25 L C -1.117 175.719 176.870 -0.058 0.000 1.152 25 L CA 0.497 55.268 54.840 -0.115 0.000 0.855 25 L CB 0.701 42.629 42.059 -0.219 0.000 1.129 25 L HN 0.676 nan 8.230 nan 0.000 0.463 26 A N 5.196 128.001 122.820 -0.024 0.000 2.343 26 A HA 0.764 4.299 4.320 -1.309 0.000 0.316 26 A C -1.302 176.452 177.584 0.283 0.000 1.104 26 A CA -0.578 51.541 52.037 0.136 0.000 0.768 26 A CB 1.519 20.596 19.000 0.129 0.000 1.213 26 A HN 0.510 nan 8.150 nan 0.000 0.456 27 V N 3.421 123.496 119.914 0.268 0.000 2.487 27 V HA 0.286 3.620 4.120 -1.309 0.000 0.298 27 V C 0.031 176.163 176.094 0.063 0.000 1.028 27 V CA -1.028 61.383 62.300 0.184 0.000 0.860 27 V CB 1.681 33.531 31.823 0.044 0.000 0.991 27 V HN 0.937 nan 8.190 nan 0.000 0.427 28 N N 3.995 122.547 118.700 -0.246 0.000 2.497 28 N HA 0.151 4.106 4.740 -1.309 0.000 0.268 28 N C 1.229 176.512 175.510 -0.379 0.000 1.171 28 N CA 0.085 52.687 53.050 -0.746 0.000 0.948 28 N CB 1.099 38.808 38.487 -1.295 0.000 1.069 28 N HN 0.559 nan 8.380 nan 0.000 0.460 29 R N 2.366 122.673 120.500 -0.321 0.000 2.081 29 R HA -0.074 3.480 4.340 -1.309 0.000 0.235 29 R C 1.754 177.943 176.300 -0.185 0.000 1.131 29 R CA 1.128 57.113 56.100 -0.192 0.000 0.960 29 R CB -0.183 30.029 30.300 -0.146 0.000 0.856 29 R HN 0.398 nan 8.270 nan 0.000 0.436 30 V N 0.607 120.381 119.914 -0.234 0.000 2.307 30 V HA -0.197 3.137 4.120 -1.309 0.000 0.245 30 V C 2.398 178.390 176.094 -0.169 0.000 1.045 30 V CA 2.323 64.511 62.300 -0.187 0.000 1.024 30 V CB -0.500 31.206 31.823 -0.194 0.000 0.651 30 V HN 0.559 nan 8.190 nan 0.000 0.449 31 T N -3.746 110.679 114.554 -0.215 0.000 3.014 31 T HA 0.132 3.697 4.350 -1.309 0.000 0.250 31 T C 1.092 175.714 174.700 -0.129 0.000 1.060 31 T CA 0.815 62.816 62.100 -0.164 0.000 1.040 31 T CB 0.219 68.978 68.868 -0.182 0.000 0.971 31 T HN 0.370 nan 8.240 nan 0.000 0.497 32 E N 0.880 120.989 120.200 -0.151 0.000 3.628 32 E HA -0.214 3.351 4.350 -1.309 0.000 0.309 32 E C -0.068 176.501 176.600 -0.051 0.000 0.839 32 E CA 0.999 57.345 56.400 -0.090 0.000 1.123 32 E CB -2.094 27.573 29.700 -0.055 0.000 1.568 32 E HN 0.881 nan 8.360 nan 0.000 0.440 33 E N -0.015 120.140 120.200 -0.075 0.000 2.392 33 E HA 0.377 3.942 4.350 -1.309 0.000 0.264 33 E C -0.430 176.256 176.600 0.143 0.000 1.024 33 E CA 0.468 56.883 56.400 0.024 0.000 0.903 33 E CB 0.527 30.234 29.700 0.013 0.000 0.963 33 E HN 0.357 nan 8.360 nan 0.000 0.432 34 A N 3.954 126.880 122.820 0.177 0.000 2.303 34 A HA 0.555 4.089 4.320 -1.309 0.000 0.320 34 A C -0.636 177.102 177.584 0.257 0.000 1.192 34 A CA -0.561 51.576 52.037 0.167 0.000 0.821 34 A CB 0.950 19.960 19.000 0.018 0.000 1.188 34 A HN 0.499 nan 8.150 nan 0.000 0.492 35 V N -1.128 118.930 119.914 0.240 0.000 3.160 35 V HA 0.989 4.323 4.120 -1.309 0.000 0.310 35 V C -0.041 176.122 176.094 0.116 0.000 1.181 35 V CA -0.562 61.891 62.300 0.255 0.000 1.047 35 V CB 1.410 33.343 31.823 0.183 0.000 1.068 35 V HN 1.738 nan 8.190 nan 0.000 0.441 36 A N 1.157 124.075 122.820 0.164 0.000 2.317 36 A HA 0.869 4.404 4.320 -1.309 0.000 0.327 36 A C -0.668 176.891 177.584 -0.041 0.000 1.178 36 A CA -0.672 51.418 52.037 0.089 0.000 0.817 36 A CB 1.464 20.579 19.000 0.192 0.000 1.189 36 A HN 1.455 nan 8.150 nan 0.000 0.489 37 V N 2.987 122.836 119.914 -0.110 0.000 2.378 37 V HA 0.328 3.663 4.120 -1.309 0.000 0.288 37 V C 0.170 176.198 176.094 -0.111 0.000 1.016 37 V CA -0.738 61.419 62.300 -0.240 0.000 0.840 37 V CB 1.480 33.088 31.823 -0.358 0.000 0.994 37 V HN 0.885 nan 8.190 nan 0.000 0.431 38 K N 5.512 125.854 120.400 -0.097 0.000 2.284 38 K HA 0.426 3.961 4.320 -1.309 0.000 0.287 38 K C -0.839 175.709 176.600 -0.086 0.000 1.081 38 K CA -0.507 55.749 56.287 -0.052 0.000 0.910 38 K CB 0.566 33.058 32.500 -0.013 0.000 1.088 38 K HN 0.522 nan 8.250 nan 0.000 0.478 39 I N 5.370 125.886 120.570 -0.089 0.000 2.307 39 I HA 0.225 3.609 4.170 -1.309 0.000 0.289 39 I C -0.267 175.762 176.117 -0.146 0.000 1.021 39 I CA -0.827 60.373 61.300 -0.167 0.000 1.224 39 I CB 0.986 38.920 38.000 -0.110 0.000 1.376 39 I HN 0.172 nan 8.210 nan 0.000 0.470 40 V N 5.835 125.640 119.914 -0.181 0.000 2.482 40 V HA 0.232 3.567 4.120 -1.309 0.000 0.295 40 V C -0.620 175.395 176.094 -0.132 0.000 1.026 40 V CA -0.760 61.467 62.300 -0.123 0.000 0.856 40 V CB 2.157 33.927 31.823 -0.088 0.000 1.001 40 V HN 0.778 nan 8.190 nan 0.000 0.424 41 D N 4.781 125.121 120.400 -0.100 0.000 2.225 41 D HA 0.563 4.418 4.640 -1.309 0.000 0.248 41 D C -0.090 176.175 176.300 -0.058 0.000 1.096 41 D CA -0.474 53.476 54.000 -0.082 0.000 0.863 41 D CB 1.210 41.970 40.800 -0.065 0.000 1.156 41 D HN 0.370 nan 8.370 nan 0.000 0.450 52 I N 2.645 123.183 120.570 -0.054 0.000 2.286 52 I HA -0.070 3.314 4.170 -1.309 0.000 0.248 52 I C 1.541 177.607 176.117 -0.084 0.000 1.115 52 I CA 1.766 63.029 61.300 -0.061 0.000 1.392 52 I CB -0.066 37.902 38.000 -0.053 0.000 1.065 52 I HN 0.134 nan 8.210 nan 0.000 0.418 53 K N 0.103 120.457 120.400 -0.077 0.000 2.057 53 K HA -0.245 3.290 4.320 -1.309 0.000 0.207 53 K C 2.201 178.735 176.600 -0.111 0.000 1.049 53 K CA 1.712 57.943 56.287 -0.094 0.000 0.931 53 K CB -0.265 32.197 32.500 -0.065 0.000 0.714 53 K HN 0.277 nan 8.250 nan 0.000 0.440 54 K N 1.746 122.091 120.400 -0.091 0.000 2.057 54 K HA -0.205 3.330 4.320 -1.309 0.000 0.206 54 K C 2.104 178.636 176.600 -0.113 0.000 1.050 54 K CA 1.545 57.776 56.287 -0.093 0.000 0.935 54 K CB 0.049 32.507 32.500 -0.070 0.000 0.715 54 K HN 0.126 nan 8.250 nan 0.000 0.439 55 E N 0.591 120.729 120.200 -0.103 0.000 2.058 55 E HA -0.211 3.354 4.350 -1.309 0.000 0.194 55 E C 1.932 178.397 176.600 -0.225 0.000 0.997 55 E CA 1.638 57.976 56.400 -0.105 0.000 0.801 55 E CB -0.107 29.556 29.700 -0.062 0.000 0.746 55 E HN 0.401 nan 8.360 nan 0.000 0.450 56 I N 0.712 121.123 120.570 -0.265 0.000 2.179 56 I HA -0.331 3.054 4.170 -1.309 0.000 0.242 56 I C 2.893 178.752 176.117 -0.430 0.000 1.088 56 I CA 0.925 61.961 61.300 -0.439 0.000 1.357 56 I CB -0.509 37.243 38.000 -0.414 0.000 1.051 56 I HN 0.417 nan 8.210 nan 0.000 0.409 57 C N 1.555 120.697 119.300 -0.263 0.000 2.413 57 C HA -0.183 3.491 4.460 -1.309 0.000 0.277 57 C C 2.774 177.642 174.990 -0.203 0.000 1.228 57 C CA 0.943 59.849 59.018 -0.187 0.000 1.731 57 C CB -0.901 26.765 27.740 -0.123 0.000 2.042 57 C HN 0.410 nan 8.230 nan 0.000 0.468 58 I N 1.125 121.569 120.570 -0.211 0.000 2.226 58 I HA -0.190 3.195 4.170 -1.309 0.000 0.245 58 I C 2.445 178.357 176.117 -0.341 0.000 1.100 58 I CA 1.654 62.822 61.300 -0.221 0.000 1.374 58 I CB -0.758 37.141 38.000 -0.169 0.000 1.057 58 I HN 0.508 nan 8.210 nan 0.000 0.413 59 N N 1.064 119.483 118.700 -0.468 0.000 2.149 59 N HA -0.196 3.759 4.740 -1.309 0.000 0.188 59 N C 1.775 177.047 175.510 -0.397 0.000 1.019 59 N CA 1.325 54.023 53.050 -0.588 0.000 0.857 59 N CB -0.093 37.770 38.487 -1.041 0.000 0.997 59 N HN 0.399 nan 8.380 nan 0.000 0.426 60 K N 0.573 120.765 120.400 -0.347 0.000 2.147 60 K HA -0.036 3.498 4.320 -1.309 0.000 0.205 60 K C 2.068 178.673 176.600 0.009 0.000 1.049 60 K CA 1.044 57.307 56.287 -0.040 0.000 0.936 60 K CB -0.066 32.437 32.500 0.005 0.000 0.722 60 K HN 0.226 nan 8.250 nan 0.000 0.446 61 M N 0.797 120.364 119.600 -0.054 0.000 2.279 61 M HA -0.076 3.618 4.480 -1.309 0.000 0.264 61 M C 0.418 176.742 176.300 0.041 0.000 1.062 61 M CA 0.946 56.237 55.300 -0.015 0.000 1.099 61 M CB -0.248 32.316 32.600 -0.059 0.000 1.394 61 M HN -0.003 nan 8.290 nan 0.000 0.426 62 L N 1.368 122.599 121.223 0.014 0.000 2.290 62 L HA 0.254 3.809 4.340 -1.309 0.000 0.284 62 L C -0.164 176.806 176.870 0.167 0.000 1.078 62 L CA -0.360 54.553 54.840 0.122 0.000 0.815 62 L CB 0.265 42.286 42.059 -0.064 0.000 1.162 62 L HN 0.117 nan 8.230 nan 0.000 0.435 63 N N 2.472 121.307 118.700 0.225 0.000 2.701 63 N HA 0.268 4.223 4.740 -1.309 0.000 0.258 63 N C -1.409 173.978 175.510 -0.205 0.000 1.262 63 N CA -0.371 52.709 53.050 0.051 0.000 0.780 63 N CB 0.569 39.105 38.487 0.082 0.000 1.380 63 N HN 0.597 nan 8.380 nan 0.000 0.548 64 H N 1.491 120.349 119.070 -0.352 0.000 3.046 64 H HA 0.174 3.944 4.556 -1.311 0.000 0.363 64 H C 0.164 175.379 175.328 -0.188 0.000 1.203 64 H CA -0.381 55.374 56.048 -0.487 0.000 1.169 64 H CB 1.796 30.966 29.762 -0.986 0.000 1.851 64 H HN 0.525 nan 8.280 nan 0.000 0.546 65 E N 2.427 122.291 120.200 -0.560 0.000 2.409 65 E HA -0.113 3.452 4.350 -1.309 0.000 0.198 65 E C -0.272 176.309 176.600 -0.031 0.000 1.024 65 E CA 0.876 57.130 56.400 -0.243 0.000 0.861 65 E CB -0.090 29.447 29.700 -0.271 0.000 0.788 65 E HN 0.499 nan 8.360 nan 0.000 0.521 66 N N 0.116 118.932 118.700 0.194 0.000 2.275 66 N HA 0.173 4.128 4.740 -1.309 0.000 0.236 66 N C -1.268 174.377 175.510 0.225 0.000 1.154 66 N CA -0.150 53.043 53.050 0.238 0.000 0.866 66 N CB 1.566 40.222 38.487 0.282 0.000 1.093 66 N HN -0.120 nan 8.380 nan 0.000 0.515 67 V N 1.035 121.080 119.914 0.220 0.000 2.638 67 V HA 0.260 3.594 4.120 -1.309 0.000 0.306 67 V C 0.227 176.434 176.094 0.188 0.000 1.052 67 V CA -1.040 61.407 62.300 0.246 0.000 0.885 67 V CB 2.197 34.211 31.823 0.318 0.000 0.999 67 V HN -0.171 nan 8.190 nan 0.000 0.424 68 V N 5.220 125.257 119.914 0.204 0.000 2.555 68 V HA -0.051 3.283 4.120 -1.309 0.000 0.299 68 V C 0.874 177.027 176.094 0.099 0.000 1.012 68 V CA 0.339 62.722 62.300 0.137 0.000 1.180 68 V CB -0.364 31.551 31.823 0.153 0.000 0.887 68 V HN 0.791 nan 8.190 nan 0.000 0.476 69 K N 4.658 125.051 120.400 -0.012 0.000 2.382 69 K HA 0.234 3.769 4.320 -1.309 0.000 0.275 69 K C -0.414 176.033 176.600 -0.254 0.000 1.009 69 K CA -0.158 56.065 56.287 -0.108 0.000 0.970 69 K CB 0.550 32.964 32.500 -0.143 0.000 0.934 69 K HN 0.540 nan 8.250 nan 0.000 0.479 70 F N 3.226 123.022 119.950 -0.257 0.000 2.404 70 F HA 0.201 4.026 4.527 -1.171 0.000 0.354 70 F C -0.194 175.532 175.800 -0.122 0.000 1.122 70 F CA -0.500 57.385 58.000 -0.192 0.000 1.080 70 F CB 0.458 39.428 39.000 -0.050 0.000 1.131 70 F HN 0.490 nan 8.300 nan 0.000 0.471 71 Y N 3.745 123.770 120.300 -0.459 0.000 2.314 71 Y HA 0.523 4.248 4.550 -1.376 0.000 0.294 71 Y C 1.375 176.966 175.900 -0.515 0.000 1.139 71 Y CA 0.015 57.913 58.100 -0.337 0.000 1.162 71 Y CB -0.449 37.906 38.460 -0.175 0.000 1.121 71 Y HN 0.579 nan 8.280 nan 0.000 0.529 72 G N -1.367 107.097 108.800 -0.560 0.000 2.576 72 G HA2 0.511 3.685 3.960 -1.309 0.000 0.290 72 G HA3 0.511 3.685 3.960 -1.309 0.000 0.290 72 G C -2.111 172.774 174.900 -0.025 0.000 1.442 72 G CA -0.859 44.034 45.100 -0.345 0.000 0.792 72 G HN 0.353 nan 8.290 nan 0.000 0.491 73 H N -3.049 116.119 119.070 0.164 0.000 2.717 73 H HA 0.924 4.693 4.556 -1.312 0.000 0.366 73 H C -0.248 175.266 175.328 0.310 0.000 1.132 73 H CA -0.599 55.668 56.048 0.365 0.000 1.180 73 H CB 1.453 31.467 29.762 0.419 0.000 1.678 73 H HN 0.815 nan 8.280 nan 0.000 0.537 74 R N 0.676 121.411 120.500 0.390 0.000 2.561 74 R HA 0.854 4.409 4.340 -1.309 0.000 0.297 74 R C -0.663 175.850 176.300 0.355 0.000 0.969 74 R CA -0.580 55.681 56.100 0.269 0.000 0.879 74 R CB 0.586 31.058 30.300 0.286 0.000 1.178 74 R HN 1.168 nan 8.270 nan 0.000 0.445 75 R N 1.824 122.473 120.500 0.249 0.000 2.295 75 R HA 0.612 4.167 4.340 -1.309 0.000 0.324 75 R C -0.672 175.743 176.300 0.192 0.000 0.968 75 R CA -0.526 55.706 56.100 0.220 0.000 0.837 75 R CB 0.289 30.693 30.300 0.174 0.000 1.133 75 R HN 0.850 nan 8.270 nan 0.000 0.450 76 E N 1.805 122.135 120.200 0.217 0.000 2.155 76 E HA 0.516 4.080 4.350 -1.309 0.000 0.264 76 E C 0.636 177.303 176.600 0.111 0.000 0.886 76 E CA -0.075 56.432 56.400 0.178 0.000 0.752 76 E CB 1.847 31.702 29.700 0.258 0.000 1.133 76 E HN 1.086 nan 8.360 nan 0.000 0.414 77 G N 4.210 113.057 108.800 0.079 0.000 2.622 77 G HA2 -0.413 2.761 3.960 -1.309 0.000 0.307 77 G HA3 -0.413 2.761 3.960 -1.309 0.000 0.307 77 G C 0.601 175.522 174.900 0.034 0.000 1.226 77 G CA 0.590 45.721 45.100 0.051 0.000 0.997 77 G HN 0.587 nan 8.290 nan 0.000 0.551 78 N N 0.714 119.423 118.700 0.016 0.000 2.336 78 N HA 0.305 4.259 4.740 -1.309 0.000 0.189 78 N C 0.550 176.037 175.510 -0.038 0.000 1.113 78 N CA 0.278 53.325 53.050 -0.005 0.000 0.858 78 N CB 0.203 38.685 38.487 -0.008 0.000 0.970 78 N HN 0.514 nan 8.380 nan 0.000 0.471 79 I N 0.737 121.275 120.570 -0.053 0.000 2.336 79 I HA 0.194 3.579 4.170 -1.309 0.000 0.292 79 I C -0.156 175.823 176.117 -0.230 0.000 0.991 79 I CA -0.755 60.438 61.300 -0.178 0.000 1.227 79 I CB 1.505 39.372 38.000 -0.222 0.000 1.366 79 I HN -0.088 nan 8.210 nan 0.000 0.466 80 Q N 5.942 125.567 119.800 -0.292 0.000 2.316 80 Q HA 0.408 3.963 4.340 -1.309 0.000 0.264 80 Q C -1.895 173.911 176.000 -0.323 0.000 0.987 80 Q CA -0.359 55.345 55.803 -0.165 0.000 0.852 80 Q CB 1.306 30.017 28.738 -0.046 0.000 1.287 80 Q HN 0.404 nan 8.270 nan 0.000 0.448 81 Y N 3.432 123.751 120.300 0.033 0.000 2.335 81 Y HA 0.510 4.262 4.550 -1.329 0.000 0.338 81 Y C -0.920 174.943 175.900 -0.062 0.000 0.977 81 Y CA -0.882 57.151 58.100 -0.111 0.000 1.114 81 Y CB 1.213 39.543 38.460 -0.217 0.000 1.182 81 Y HN 0.480 nan 8.280 nan 0.000 0.463 82 L N 4.459 125.682 121.223 0.001 0.000 2.296 82 L HA 0.461 4.016 4.340 -1.309 0.000 0.286 82 L C -1.052 175.752 176.870 -0.111 0.000 1.023 82 L CA -0.285 54.642 54.840 0.144 0.000 0.812 82 L CB 0.546 42.751 42.059 0.244 0.000 1.223 82 L HN 0.455 nan 8.230 nan 0.000 0.421 83 F N 4.628 124.556 119.950 -0.037 0.000 2.405 83 F HA 0.622 5.054 4.527 -0.158 0.000 0.355 83 F C -0.062 175.650 175.800 -0.145 0.000 1.121 83 F CA -0.371 57.548 58.000 -0.135 0.000 1.112 83 F CB 0.808 39.674 39.000 -0.222 0.000 1.126 83 F HN 0.172 nan 8.300 nan 0.000 0.481 84 L N 1.971 123.231 121.223 0.061 0.000 2.371 84 L HA 0.389 3.944 4.340 -1.309 0.000 0.262 84 L C -0.148 176.706 176.870 -0.026 0.000 1.006 84 L CA -1.145 53.650 54.840 -0.075 0.000 0.818 84 L CB 2.085 44.179 42.059 0.059 0.000 1.354 84 L HN 0.495 nan 8.230 nan 0.000 0.415 85 E N 1.307 121.373 120.200 -0.224 0.000 2.529 85 E HA -0.118 3.447 4.350 -1.309 0.000 0.259 85 E C -1.493 175.237 176.600 0.218 0.000 0.966 85 E CA 0.001 56.458 56.400 0.096 0.000 0.937 85 E CB 0.512 30.228 29.700 0.027 0.000 0.923 85 E HN 0.405 nan 8.360 nan 0.000 0.468 86 Y N 5.169 125.575 120.300 0.177 0.000 2.365 86 Y HA 0.248 4.011 4.550 -1.313 0.000 0.340 86 Y C -0.861 175.101 175.900 0.104 0.000 1.016 86 Y CA -1.119 57.057 58.100 0.126 0.000 1.196 86 Y CB 0.585 39.128 38.460 0.138 0.000 1.167 86 Y HN 0.471 nan 8.280 nan 0.000 0.509 87 C N 6.124 125.134 119.300 -0.484 0.000 2.225 87 C HA 0.201 3.876 4.460 -1.309 0.000 0.323 87 C C 1.570 176.125 174.990 -0.724 0.000 1.164 87 C CA -0.060 58.694 59.018 -0.440 0.000 1.565 87 C CB -0.816 26.812 27.740 -0.187 0.000 2.124 87 C HN 1.001 nan 8.230 nan 0.000 0.461 88 S N 2.122 117.420 115.700 -0.670 0.000 2.447 88 S HA -0.081 3.604 4.470 -1.309 0.000 0.233 88 S C 1.914 176.414 174.600 -0.166 0.000 1.006 88 S CA 1.308 59.256 58.200 -0.421 0.000 0.957 88 S CB -0.349 62.796 63.200 -0.093 0.000 0.773 88 S HN 0.904 nan 8.310 nan 0.000 0.507 89 G N 1.571 110.291 108.800 -0.134 0.000 2.422 89 G HA2 0.352 3.527 3.960 -1.309 0.000 0.218 89 G HA3 0.352 3.527 3.960 -1.309 0.000 0.218 89 G C 0.979 175.844 174.900 -0.058 0.000 1.146 89 G CA 0.377 45.442 45.100 -0.059 0.000 0.769 89 G HN 1.328 nan 8.290 nan 0.000 0.547 90 G N -0.104 108.641 108.800 -0.092 0.000 2.660 90 G HA2 -0.091 3.083 3.960 -1.309 0.000 0.215 90 G HA3 -0.091 3.083 3.960 -1.309 0.000 0.215 90 G C -0.128 174.741 174.900 -0.052 0.000 1.345 90 G CA -0.106 44.962 45.100 -0.053 0.000 0.877 90 G HN 0.910 nan 8.290 nan 0.000 0.549 91 E N -0.265 119.924 120.200 -0.019 0.000 2.373 91 E HA 0.473 4.037 4.350 -1.309 0.000 0.263 91 E C 1.475 178.043 176.600 -0.052 0.000 1.073 91 E CA -0.361 56.025 56.400 -0.023 0.000 0.894 91 E CB 1.376 31.096 29.700 0.032 0.000 1.008 91 E HN 0.863 nan 8.360 nan 0.000 0.420 92 L N 2.210 123.362 121.223 -0.118 0.000 2.191 92 L HA -0.124 3.431 4.340 -1.309 0.000 0.212 92 L C 1.822 178.639 176.870 -0.089 0.000 1.103 92 L CA 1.512 56.217 54.840 -0.225 0.000 0.769 92 L CB -0.650 41.220 42.059 -0.315 0.000 0.908 92 L HN 0.793 nan 8.230 nan 0.000 0.438 93 F N 0.463 120.335 119.950 -0.130 0.000 2.161 93 F HA -0.228 3.514 4.527 -1.309 0.000 0.300 93 F C 1.998 177.760 175.800 -0.063 0.000 1.089 93 F CA 1.911 59.862 58.000 -0.082 0.000 1.282 93 F CB -0.443 38.518 39.000 -0.065 0.000 1.010 93 F HN 0.207 nan 8.300 nan 0.000 0.485 94 D N 0.017 120.309 120.400 -0.181 0.000 2.312 94 D HA -0.074 3.781 4.640 -1.309 0.000 0.211 94 D C 1.852 178.032 176.300 -0.199 0.000 0.964 94 D CA 0.530 54.382 54.000 -0.247 0.000 0.877 94 D CB -0.183 40.575 40.800 -0.072 0.000 0.924 94 D HN 0.306 nan 8.370 nan 0.000 0.515 95 R N 0.196 120.603 120.500 -0.155 0.000 2.310 95 R HA 0.218 3.773 4.340 -1.309 0.000 0.202 95 R C 0.520 176.767 176.300 -0.087 0.000 0.933 95 R CA -0.064 55.986 56.100 -0.084 0.000 1.054 95 R CB 0.497 30.773 30.300 -0.040 0.000 0.985 95 R HN 0.233 nan 8.270 nan 0.000 0.489 96 I N 1.535 122.001 120.570 -0.173 0.000 2.321 96 I HA 0.163 3.548 4.170 -1.309 0.000 0.291 96 I C 0.313 176.319 176.117 -0.185 0.000 0.998 96 I CA -0.612 60.597 61.300 -0.151 0.000 1.227 96 I CB 1.542 39.450 38.000 -0.154 0.000 1.368 96 I HN -0.108 nan 8.210 nan 0.000 0.466 97 E N 8.654 128.783 120.200 -0.120 0.000 2.229 97 E HA 0.301 3.866 4.350 -1.309 0.000 0.283 97 E C -2.380 174.154 176.600 -0.110 0.000 1.030 97 E CA -1.861 54.472 56.400 -0.112 0.000 0.836 97 E CB 1.053 30.708 29.700 -0.074 0.000 1.068 97 E HN 0.239 nan 8.360 nan 0.000 0.401 98 P HA 0.033 nan 4.420 nan 0.000 0.267 98 P C -0.545 176.706 177.300 -0.083 0.000 1.205 98 P CA 0.631 63.673 63.100 -0.096 0.000 0.765 98 P CB 0.536 32.188 31.700 -0.080 0.000 0.828 99 D N 2.006 122.351 120.400 -0.092 0.000 2.911 99 D HA -0.162 3.693 4.640 -1.309 0.000 0.199 99 D C 0.563 176.811 176.300 -0.087 0.000 1.041 99 D CA 1.206 55.151 54.000 -0.092 0.000 1.013 99 D CB -0.943 39.813 40.800 -0.073 0.000 1.093 99 D HN 0.163 nan 8.370 nan 0.000 0.431 100 I N -1.628 118.893 120.570 -0.082 0.000 3.570 100 I HA 0.452 3.836 4.170 -1.309 0.000 0.270 100 I C 2.207 178.281 176.117 -0.072 0.000 1.162 100 I CA 1.664 62.923 61.300 -0.070 0.000 1.413 100 I CB -0.651 37.316 38.000 -0.055 0.000 1.437 100 I HN 0.354 nan 8.210 nan 0.000 0.457 101 G N 2.804 111.559 108.800 -0.075 0.000 2.578 101 G HA2 -0.183 2.992 3.960 -1.309 0.000 0.232 101 G HA3 -0.183 2.992 3.960 -1.309 0.000 0.232 101 G C -0.156 174.724 174.900 -0.033 0.000 1.176 101 G CA 0.166 45.228 45.100 -0.063 0.000 0.968 101 G HN 0.439 nan 8.290 nan 0.000 0.583 102 M N -1.461 118.136 119.600 -0.005 0.000 2.622 102 M HA 0.713 4.408 4.480 -1.309 0.000 0.276 102 M C -3.144 173.172 176.300 0.027 0.000 1.265 102 M CA -1.837 53.478 55.300 0.024 0.000 0.850 102 M CB 1.699 34.345 32.600 0.077 0.000 1.720 102 M HN 0.363 nan 8.290 nan 0.000 0.465 103 P HA 0.056 nan 4.420 nan 0.000 0.262 103 P C 0.019 177.343 177.300 0.040 0.000 1.182 103 P CA 0.335 63.448 63.100 0.021 0.000 0.761 103 P CB 0.528 32.231 31.700 0.005 0.000 0.795 104 E N 4.804 125.041 120.200 0.062 0.000 2.114 104 E HA -0.228 3.337 4.350 -1.309 0.000 0.199 104 E C -0.783 175.885 176.600 0.114 0.000 1.008 104 E CA 1.795 58.278 56.400 0.137 0.000 0.810 104 E CB -1.020 28.791 29.700 0.186 0.000 0.739 104 E HN 0.431 nan 8.360 nan 0.000 0.456 105 P HA -0.125 nan 4.420 nan 0.000 0.218 105 P C 0.455 177.676 177.300 -0.131 0.000 1.148 105 P CA 1.412 64.470 63.100 -0.069 0.000 0.822 105 P CB 0.015 31.675 31.700 -0.068 0.000 0.784 106 D N -0.741 119.590 120.400 -0.114 0.000 2.123 106 D HA -0.052 3.803 4.640 -1.309 0.000 0.200 106 D C 2.058 178.238 176.300 -0.200 0.000 0.976 106 D CA 1.334 55.182 54.000 -0.253 0.000 0.831 106 D CB -0.886 39.825 40.800 -0.148 0.000 0.974 106 D HN 0.025 nan 8.370 nan 0.000 0.469 107 A N 0.991 123.848 122.820 0.062 0.000 1.883 107 A HA -0.270 3.265 4.320 -1.309 0.000 0.217 107 A C 2.143 179.856 177.584 0.214 0.000 1.186 107 A CA 1.906 54.077 52.037 0.223 0.000 0.624 107 A CB -0.787 18.339 19.000 0.209 0.000 0.822 107 A HN 0.234 nan 8.150 nan 0.000 0.444 108 Q N -0.659 119.187 119.800 0.076 0.000 2.050 108 Q HA -0.238 3.317 4.340 -1.309 0.000 0.202 108 Q C 2.400 178.111 176.000 -0.482 0.000 0.980 108 Q CA 1.830 57.451 55.803 -0.304 0.000 0.840 108 Q CB -0.191 28.110 28.738 -0.728 0.000 0.898 108 Q HN 0.696 nan 8.270 nan 0.000 0.424 109 R N -0.685 119.600 120.500 -0.359 0.000 2.091 109 R HA -0.162 3.393 4.340 -1.309 0.000 0.238 109 R C 2.017 178.248 176.300 -0.114 0.000 1.136 109 R CA 1.640 57.565 56.100 -0.292 0.000 0.959 109 R CB -0.269 29.826 30.300 -0.342 0.000 0.856 109 R HN 0.230 nan 8.270 nan 0.000 0.437 110 F N -0.153 119.806 119.950 0.016 0.000 2.186 110 F HA -0.105 3.637 4.527 -1.309 0.000 0.299 110 F C 2.042 177.915 175.800 0.121 0.000 1.090 110 F CA 0.756 58.796 58.000 0.067 0.000 1.307 110 F CB -0.845 38.202 39.000 0.078 0.000 1.019 110 F HN 0.018 nan 8.300 nan 0.000 0.489 111 F N 0.289 120.344 119.950 0.176 0.000 2.134 111 F HA -0.186 3.557 4.527 -1.308 0.000 0.299 111 F C 2.602 178.533 175.800 0.218 0.000 1.097 111 F CA 1.775 59.881 58.000 0.178 0.000 1.264 111 F CB -0.754 38.379 39.000 0.222 0.000 1.001 111 F HN 0.073 nan 8.300 nan 0.000 0.479 112 H N -0.992 118.145 119.070 0.111 0.000 2.353 112 H HA -0.162 3.609 4.556 -1.309 0.000 0.300 112 H C 2.203 177.555 175.328 0.040 0.000 1.090 112 H CA 1.351 57.402 56.048 0.006 0.000 1.327 112 H CB -0.123 29.559 29.762 -0.133 0.000 1.383 112 H HN 0.371 nan 8.280 nan 0.000 0.508 113 Q N 0.202 120.115 119.800 0.188 0.000 2.124 113 Q HA -0.138 3.417 4.340 -1.309 0.000 0.202 113 Q C 2.313 178.373 176.000 0.101 0.000 0.977 113 Q CA 0.989 56.884 55.803 0.153 0.000 0.850 113 Q CB -0.039 28.805 28.738 0.175 0.000 0.901 113 Q HN 0.308 nan 8.270 nan 0.000 0.429 114 L N 0.215 121.468 121.223 0.051 0.000 2.017 114 L HA -0.181 3.374 4.340 -1.309 0.000 0.208 114 L C 2.094 178.898 176.870 -0.110 0.000 1.073 114 L CA 1.720 56.533 54.840 -0.045 0.000 0.745 114 L CB -0.377 41.634 42.059 -0.081 0.000 0.894 114 L HN 0.212 nan 8.230 nan 0.000 0.432 115 M N -0.487 119.016 119.600 -0.161 0.000 2.117 115 M HA -0.144 3.551 4.480 -1.309 0.000 0.262 115 M C 2.425 178.704 176.300 -0.035 0.000 1.065 115 M CA 1.765 56.989 55.300 -0.127 0.000 1.114 115 M CB -1.718 30.848 32.600 -0.057 0.000 1.361 115 M HN 0.467 nan 8.290 nan 0.000 0.408 116 A N 0.246 123.091 122.820 0.041 0.000 1.883 116 A HA -0.052 3.483 4.320 -1.309 0.000 0.217 116 A C 2.446 179.996 177.584 -0.058 0.000 1.186 116 A CA 2.121 54.204 52.037 0.076 0.000 0.624 116 A CB -1.491 17.626 19.000 0.195 0.000 0.822 116 A HN 0.505 nan 8.150 nan 0.000 0.444 117 G N -0.634 108.145 108.800 -0.035 0.000 2.421 117 G HA2 -0.134 3.041 3.960 -1.309 0.000 0.216 117 G HA3 -0.134 3.041 3.960 -1.309 0.000 0.216 117 G C 1.520 176.365 174.900 -0.092 0.000 1.171 117 G CA 1.342 46.386 45.100 -0.093 0.000 0.775 117 G HN 0.341 nan 8.290 nan 0.000 0.543 118 V N 0.443 120.279 119.914 -0.129 0.000 2.358 118 V HA -0.150 3.184 4.120 -1.309 0.000 0.246 118 V C 3.029 178.932 176.094 -0.319 0.000 1.047 118 V CA 1.334 63.475 62.300 -0.265 0.000 1.035 118 V CB -0.333 31.300 31.823 -0.317 0.000 0.658 118 V HN 0.235 nan 8.190 nan 0.000 0.452 119 V N -0.596 119.223 119.914 -0.158 0.000 2.332 119 V HA -0.322 3.012 4.120 -1.309 0.000 0.248 119 V C 2.224 178.319 176.094 0.002 0.000 1.055 119 V CA 2.645 64.917 62.300 -0.047 0.000 1.038 119 V CB -0.787 31.042 31.823 0.010 0.000 0.651 119 V HN 0.690 nan 8.190 nan 0.000 0.450 120 Y N 0.492 120.685 120.300 -0.177 0.000 2.114 120 Y HA -0.222 3.541 4.550 -1.312 0.000 0.284 120 Y C 2.220 178.097 175.900 -0.039 0.000 1.143 120 Y CA 1.716 59.715 58.100 -0.169 0.000 1.135 120 Y CB -0.425 37.731 38.460 -0.507 0.000 0.980 120 Y HN 0.139 nan 8.280 nan 0.000 0.499 121 L N -0.523 120.612 121.223 -0.147 0.000 1.990 121 L HA -0.330 3.225 4.340 -1.309 0.000 0.213 121 L C 2.518 179.457 176.870 0.114 0.000 1.072 121 L CA 2.131 56.930 54.840 -0.068 0.000 0.755 121 L CB -0.974 41.177 42.059 0.153 0.000 0.889 121 L HN 0.388 nan 8.230 nan 0.000 0.432 122 H N -1.056 118.084 119.070 0.117 0.000 2.421 122 H HA -0.115 3.656 4.556 -1.309 0.000 0.298 122 H C 2.256 177.669 175.328 0.141 0.000 1.087 122 H CA 0.454 56.682 56.048 0.299 0.000 1.330 122 H CB -0.091 29.817 29.762 0.243 0.000 1.388 122 H HN 0.439 nan 8.280 nan 0.000 0.526 123 G N 1.347 110.213 108.800 0.110 0.000 2.443 123 G HA2 -0.174 3.001 3.960 -1.309 0.000 0.219 123 G HA3 -0.174 3.001 3.960 -1.309 0.000 0.219 123 G C 1.470 176.306 174.900 -0.106 0.000 1.131 123 G CA 0.845 45.946 45.100 0.001 0.000 0.775 123 G HN 0.558 nan 8.290 nan 0.000 0.547 124 I N -2.956 117.491 120.570 -0.205 0.000 3.891 124 I HA 0.518 3.903 4.170 -1.309 0.000 0.331 124 I C 1.259 177.257 176.117 -0.198 0.000 1.406 124 I CA 0.172 61.340 61.300 -0.220 0.000 1.139 124 I CB 0.003 37.816 38.000 -0.312 0.000 1.056 124 I HN 0.119 nan 8.210 nan 0.000 0.399 125 G N 2.219 110.872 108.800 -0.245 0.000 2.160 125 G HA2 -0.196 2.979 3.960 -1.309 0.000 0.251 125 G HA3 -0.196 2.979 3.960 -1.309 0.000 0.251 125 G C -0.077 174.596 174.900 -0.379 0.000 1.008 125 G CA 0.149 44.879 45.100 -0.617 0.000 0.724 125 G HN 0.415 nan 8.290 nan 0.000 0.514 126 I N 0.640 121.263 120.570 0.089 0.000 2.404 126 I HA 0.548 3.932 4.170 -1.309 0.000 0.293 126 I C 0.407 176.865 176.117 0.568 0.000 0.992 126 I CA -0.418 61.050 61.300 0.280 0.000 1.149 126 I CB 1.593 39.672 38.000 0.132 0.000 1.315 126 I HN 0.098 nan 8.210 nan 0.000 0.446 127 T N 4.427 119.291 114.554 0.517 0.000 2.797 127 T HA 0.238 3.803 4.350 -1.309 0.000 0.279 127 T C 1.062 175.950 174.700 0.313 0.000 0.991 127 T CA -0.289 62.044 62.100 0.389 0.000 0.979 127 T CB 0.692 69.659 68.868 0.165 0.000 0.943 127 T HN 0.606 nan 8.240 nan 0.000 0.444 128 H N 4.872 124.062 119.070 0.201 0.000 2.326 128 H HA 0.020 3.790 4.556 -1.311 0.000 0.301 128 H C 1.232 176.576 175.328 0.026 0.000 1.081 128 H CA 2.098 58.190 56.048 0.073 0.000 1.334 128 H CB 0.197 29.920 29.762 -0.065 0.000 1.385 128 H HN 0.839 nan 8.280 nan 0.000 0.504 129 R N -0.684 119.918 120.500 0.171 0.000 3.840 129 R HA -0.169 3.386 4.340 -1.309 0.000 0.464 129 R C -0.588 175.771 176.300 0.099 0.000 0.986 129 R CA 1.149 57.310 56.100 0.101 0.000 1.305 129 R CB -1.627 28.696 30.300 0.039 0.000 1.950 129 R HN 0.332 nan 8.270 nan 0.000 0.526 130 D N 0.457 121.002 120.400 0.242 0.000 3.060 130 D HA 0.296 4.151 4.640 -1.309 0.000 0.326 130 D C -0.575 175.817 176.300 0.154 0.000 1.253 130 D CA -0.272 53.820 54.000 0.154 0.000 0.737 130 D CB 0.280 41.094 40.800 0.023 0.000 1.260 130 D HN 0.146 nan 8.370 nan 0.000 0.542 131 I N 2.414 123.004 120.570 0.033 0.000 2.452 131 I HA 0.189 3.573 4.170 -1.309 0.000 0.287 131 I C 0.489 176.424 176.117 -0.303 0.000 1.079 131 I CA 0.348 61.527 61.300 -0.202 0.000 1.387 131 I CB 0.259 38.185 38.000 -0.122 0.000 1.404 131 I HN 0.100 nan 8.210 nan 0.000 0.522 132 K N 5.403 125.559 120.400 -0.407 0.000 2.607 132 K HA 0.451 3.986 4.320 -1.309 0.000 0.287 132 K C -2.892 173.507 176.600 -0.336 0.000 0.996 132 K CA -1.502 54.400 56.287 -0.643 0.000 0.876 132 K CB 1.331 33.166 32.500 -1.109 0.000 1.496 132 K HN -0.097 nan 8.250 nan 0.000 0.415 133 P HA -0.117 nan 4.420 nan 0.000 0.220 133 P C 0.272 177.527 177.300 -0.074 0.000 1.148 133 P CA 1.188 64.250 63.100 -0.063 0.000 0.803 133 P CB 0.163 31.932 31.700 0.116 0.000 0.782 134 E N -0.810 119.290 120.200 -0.168 0.000 2.204 134 E HA -0.113 3.451 4.350 -1.309 0.000 0.195 134 E C 1.106 177.623 176.600 -0.138 0.000 0.990 134 E CA 0.877 57.171 56.400 -0.177 0.000 0.821 134 E CB -0.635 28.902 29.700 -0.272 0.000 0.750 134 E HN 0.232 nan 8.360 nan 0.000 0.477 135 N N -0.106 118.492 118.700 -0.170 0.000 2.235 135 N HA 0.132 4.086 4.740 -1.309 0.000 0.209 135 N C -0.794 174.608 175.510 -0.180 0.000 1.122 135 N CA 0.146 53.101 53.050 -0.158 0.000 0.845 135 N CB 0.598 38.989 38.487 -0.161 0.000 1.004 135 N HN 0.101 nan 8.380 nan 0.000 0.499 136 L N 1.399 122.528 121.223 -0.155 0.000 2.318 136 L HA 0.474 4.028 4.340 -1.309 0.000 0.277 136 L C -0.243 176.553 176.870 -0.123 0.000 1.008 136 L CA -0.386 54.367 54.840 -0.146 0.000 0.846 136 L CB 1.449 43.412 42.059 -0.159 0.000 1.220 136 L HN -0.241 nan 8.230 nan 0.000 0.423 137 L N 3.848 125.017 121.223 -0.091 0.000 2.387 137 L HA 0.626 4.181 4.340 -1.309 0.000 0.266 137 L C -0.426 176.399 176.870 -0.075 0.000 1.059 137 L CA -0.780 54.013 54.840 -0.079 0.000 0.801 137 L CB 1.785 43.811 42.059 -0.055 0.000 1.223 137 L HN 0.442 nan 8.230 nan 0.000 0.456 138 L N 0.761 121.939 121.223 -0.076 0.000 2.365 138 L HA 0.381 3.935 4.340 -1.309 0.000 0.273 138 L C -0.592 176.248 176.870 -0.050 0.000 1.000 138 L CA -0.887 53.929 54.840 -0.039 0.000 0.819 138 L CB 1.897 43.938 42.059 -0.030 0.000 1.284 138 L HN 0.633 nan 8.230 nan 0.000 0.418 139 D N 1.220 121.612 120.400 -0.014 0.000 2.453 139 D HA 0.018 3.872 4.640 -1.309 0.000 0.282 139 D C 0.942 177.236 176.300 -0.010 0.000 1.222 139 D CA -0.338 53.643 54.000 -0.031 0.000 1.079 139 D CB 0.291 41.093 40.800 0.004 0.000 1.128 139 D HN 0.582 nan 8.370 nan 0.000 0.568 140 E N 0.026 120.228 120.200 0.005 0.000 2.208 140 E HA -0.195 3.370 4.350 -1.309 0.000 0.193 140 E C 1.352 177.970 176.600 0.030 0.000 0.988 140 E CA 0.811 57.224 56.400 0.020 0.000 0.828 140 E CB -0.293 29.427 29.700 0.033 0.000 0.763 140 E HN 0.449 nan 8.360 nan 0.000 0.478 141 R N 0.630 121.151 120.500 0.034 0.000 2.388 141 R HA 0.044 3.599 4.340 -1.309 0.000 0.247 141 R C -0.389 175.944 176.300 0.054 0.000 0.931 141 R CA 0.332 56.453 56.100 0.035 0.000 1.082 141 R CB 0.175 30.491 30.300 0.028 0.000 1.135 141 R HN -0.015 nan 8.270 nan 0.000 0.525 142 D N 0.665 121.112 120.400 0.079 0.000 2.870 142 D HA -0.161 3.694 4.640 -1.309 0.000 0.228 142 D C -0.935 175.494 176.300 0.217 0.000 1.147 142 D CA 0.897 54.993 54.000 0.160 0.000 0.757 142 D CB -1.099 39.802 40.800 0.169 0.000 1.091 142 D HN 0.219 nan 8.370 nan 0.000 0.429 143 N N 0.658 119.437 118.700 0.132 0.000 2.488 143 N HA 0.267 4.222 4.740 -1.309 0.000 0.274 143 N C 0.420 176.009 175.510 0.132 0.000 1.111 143 N CA -0.312 52.817 53.050 0.131 0.000 0.974 143 N CB 1.083 39.614 38.487 0.073 0.000 1.089 143 N HN 0.350 nan 8.380 nan 0.000 0.465 144 L N 2.436 123.760 121.223 0.169 0.000 2.380 144 L HA 0.242 3.797 4.340 -1.309 0.000 0.273 144 L C -0.360 176.548 176.870 0.064 0.000 1.138 144 L CA -0.127 54.769 54.840 0.093 0.000 0.832 144 L CB 0.317 42.453 42.059 0.128 0.000 1.124 144 L HN 0.245 nan 8.230 nan 0.000 0.454 145 K N 7.138 127.553 120.400 0.024 0.000 2.507 145 K HA 0.406 3.941 4.320 -1.309 0.000 0.252 145 K C -0.856 175.750 176.600 0.010 0.000 0.943 145 K CA -0.538 55.776 56.287 0.044 0.000 0.808 145 K CB 2.071 34.598 32.500 0.046 0.000 1.142 145 K HN 0.612 nan 8.250 nan 0.000 0.426 146 I N 1.924 122.509 120.570 0.026 0.000 2.598 146 I HA -0.048 3.337 4.170 -1.309 0.000 0.284 146 I C 0.811 176.909 176.117 -0.031 0.000 1.140 146 I CA 0.504 61.760 61.300 -0.072 0.000 1.420 146 I CB 0.611 38.576 38.000 -0.058 0.000 1.387 146 I HN 0.495 nan 8.210 nan 0.000 0.553 147 S N 5.322 120.940 115.700 -0.136 0.000 2.566 147 S HA 0.414 4.099 4.470 -1.309 0.000 0.298 147 S C -0.777 173.769 174.600 -0.090 0.000 1.083 147 S CA -0.465 57.707 58.200 -0.047 0.000 0.978 147 S CB 1.288 64.477 63.200 -0.017 0.000 1.073 147 S HN 0.766 nan 8.310 nan 0.000 0.491 148 D N 1.445 121.819 120.400 -0.043 0.000 4.669 148 D HA -0.163 3.692 4.640 -1.309 0.000 0.240 148 D C -0.930 175.182 176.300 -0.313 0.000 1.111 148 D CA 0.441 54.400 54.000 -0.068 0.000 1.179 148 D CB -1.271 39.496 40.800 -0.055 0.000 0.750 148 D HN 0.492 nan 8.370 nan 0.000 0.360 149 F N 1.268 121.180 119.950 -0.064 0.000 2.730 149 F HA 0.372 4.112 4.527 -1.312 0.000 0.295 149 F C 2.173 177.878 175.800 -0.158 0.000 1.143 149 F CA 0.131 58.041 58.000 -0.150 0.000 1.367 149 F CB 0.735 39.689 39.000 -0.076 0.000 0.970 149 F HN 0.392 nan 8.300 nan 0.000 0.514 150 G N 0.064 108.833 108.800 -0.052 0.000 2.448 150 G HA2 -0.145 3.030 3.960 -1.309 0.000 0.219 150 G HA3 -0.145 3.030 3.960 -1.309 0.000 0.219 150 G C 1.379 176.233 174.900 -0.077 0.000 1.127 150 G CA 0.612 45.679 45.100 -0.055 0.000 0.766 150 G HN 0.410 nan 8.290 nan 0.000 0.552 151 L N 0.319 121.458 121.223 -0.139 0.000 2.693 151 L HA 0.408 3.963 4.340 -1.309 0.000 0.235 151 L C 1.418 178.230 176.870 -0.096 0.000 1.127 151 L CA -0.491 54.280 54.840 -0.116 0.000 0.914 151 L CB 0.266 42.247 42.059 -0.130 0.000 1.193 151 L HN 0.182 nan 8.230 nan 0.000 0.502 152 A N 0.043 122.815 122.820 -0.080 0.000 2.386 152 A HA 0.516 4.051 4.320 -1.309 0.000 0.248 152 A C 0.121 177.741 177.584 0.060 0.000 1.082 152 A CA 0.359 52.416 52.037 0.034 0.000 0.789 152 A CB 0.757 19.902 19.000 0.241 0.000 1.025 152 A HN 0.098 nan 8.150 nan 0.000 0.490 153 T N 0.148 114.761 114.554 0.098 0.000 2.843 153 T HA 0.449 4.014 4.350 -1.309 0.000 0.302 153 T C -0.955 173.815 174.700 0.117 0.000 1.232 153 T CA -0.404 61.739 62.100 0.071 0.000 1.009 153 T CB 1.104 69.997 68.868 0.041 0.000 1.254 153 T HN 0.633 nan 8.240 nan 0.000 0.504 154 V N 4.605 124.550 119.914 0.052 0.000 2.555 154 V HA 0.295 3.629 4.120 -1.309 0.000 0.286 154 V C 0.681 176.831 176.094 0.094 0.000 1.044 154 V CA 0.404 62.725 62.300 0.035 0.000 1.026 154 V CB 0.403 32.200 31.823 -0.044 0.000 0.981 154 V HN 0.853 nan 8.190 nan 0.000 0.480 155 F N 3.166 123.125 119.950 0.014 0.000 2.767 155 F HA 0.538 4.279 4.527 -1.310 0.000 0.323 155 F C 0.537 176.347 175.800 0.016 0.000 1.091 155 F CA -0.478 57.521 58.000 -0.002 0.000 1.192 155 F CB 0.324 39.317 39.000 -0.012 0.000 1.056 155 F HN 0.324 nan 8.300 nan 0.000 0.571 156 R N 0.835 120.949 120.500 -0.643 0.000 2.533 156 R HA 0.397 3.951 4.340 -1.309 0.000 0.288 156 R C -2.520 173.685 176.300 -0.157 0.000 1.039 156 R CA -0.606 55.243 56.100 -0.417 0.000 0.909 156 R CB 1.893 31.815 30.300 -0.629 0.000 1.195 156 R HN 0.247 nan 8.270 nan 0.000 0.438 157 Y N 4.078 124.267 120.300 -0.185 0.000 2.433 157 Y HA 0.223 3.987 4.550 -1.310 0.000 0.337 157 Y C -0.482 175.362 175.900 -0.092 0.000 1.026 157 Y CA -0.739 57.283 58.100 -0.130 0.000 1.037 157 Y CB 1.557 39.956 38.460 -0.102 0.000 1.245 157 Y HN 0.836 nan 8.280 nan 0.000 0.443 158 N N 3.830 122.240 118.700 -0.483 0.000 2.735 158 N HA -0.299 3.656 4.740 -1.309 0.000 0.248 158 N C 0.052 175.477 175.510 -0.142 0.000 1.083 158 N CA 1.614 54.488 53.050 -0.295 0.000 0.703 158 N CB -1.215 37.164 38.487 -0.180 0.000 1.005 158 N HN 0.832 nan 8.380 nan 0.000 0.550 159 N N -1.543 117.073 118.700 -0.140 0.000 2.800 159 N HA -0.263 3.692 4.740 -1.309 0.000 0.250 159 N C -0.488 174.995 175.510 -0.046 0.000 1.078 159 N CA 1.593 54.591 53.050 -0.086 0.000 0.804 159 N CB -0.321 38.126 38.487 -0.068 0.000 1.135 159 N HN 0.602 nan 8.380 nan 0.000 0.565 160 R N 1.327 121.806 120.500 -0.034 0.000 2.437 160 R HA 0.430 3.985 4.340 -1.309 0.000 0.310 160 R C -0.862 175.444 176.300 0.010 0.000 0.955 160 R CA -0.604 55.496 56.100 0.001 0.000 0.851 160 R CB 0.922 31.232 30.300 0.016 0.000 1.161 160 R HN 0.281 nan 8.270 nan 0.000 0.446 161 E N 3.644 123.868 120.200 0.039 0.000 2.316 161 E HA 0.172 3.737 4.350 -1.309 0.000 0.275 161 E C -0.677 175.962 176.600 0.065 0.000 1.029 161 E CA -0.341 56.110 56.400 0.085 0.000 0.871 161 E CB 0.632 30.436 29.700 0.174 0.000 1.022 161 E HN 0.460 nan 8.360 nan 0.000 0.418 162 R N 4.240 124.783 120.500 0.072 0.000 2.343 162 R HA 0.365 3.919 4.340 -1.309 0.000 0.320 162 R C -0.299 175.993 176.300 -0.014 0.000 0.956 162 R CA -0.703 55.405 56.100 0.014 0.000 0.836 162 R CB 1.147 31.447 30.300 -0.000 0.000 1.151 162 R HN 0.447 nan 8.270 nan 0.000 0.450 163 L N 4.045 125.196 121.223 -0.120 0.000 2.452 163 L HA 0.239 3.793 4.340 -1.309 0.000 0.267 163 L C 0.218 176.910 176.870 -0.295 0.000 1.188 163 L CA -0.227 54.463 54.840 -0.251 0.000 0.821 163 L CB 0.312 42.175 42.059 -0.328 0.000 1.102 163 L HN 0.390 nan 8.230 nan 0.000 0.470 164 L N 1.949 122.881 121.223 -0.485 0.000 2.379 164 L HA 0.272 3.827 4.340 -1.309 0.000 0.269 164 L C 0.406 176.706 176.870 -0.950 0.000 1.084 164 L CA -0.332 54.147 54.840 -0.603 0.000 0.802 164 L CB 1.170 42.910 42.059 -0.531 0.000 1.175 164 L HN 0.712 nan 8.230 nan 0.000 0.448 165 N N -0.576 117.795 118.700 -0.548 0.000 2.325 165 N HA 0.036 3.990 4.740 -1.309 0.000 0.220 165 N C -0.205 175.241 175.510 -0.106 0.000 1.176 165 N CA -0.286 52.552 53.050 -0.352 0.000 0.861 165 N CB 0.308 38.676 38.487 -0.197 0.000 1.230 165 N HN 0.339 nan 8.380 nan 0.000 0.479 166 K N 0.773 121.136 120.400 -0.062 0.000 2.368 166 K HA 0.197 3.732 4.320 -1.309 0.000 0.282 166 K C -0.314 176.377 176.600 0.151 0.000 1.035 166 K CA 0.023 56.330 56.287 0.033 0.000 0.973 166 K CB 0.967 33.470 32.500 0.005 0.000 0.957 166 K HN 0.170 nan 8.250 nan 0.000 0.474 167 M N 3.343 123.017 119.600 0.122 0.000 2.146 167 M HA 0.153 3.848 4.480 -1.309 0.000 0.352 167 M C -0.744 175.592 176.300 0.061 0.000 1.343 167 M CA -0.235 55.131 55.300 0.111 0.000 1.115 167 M CB 0.405 33.035 32.600 0.050 0.000 1.657 167 M HN 0.637 nan 8.290 nan 0.000 0.471 168 C N 2.430 121.766 119.300 0.059 0.000 2.888 168 C HA 0.973 4.648 4.460 -1.309 0.000 0.308 168 C C 0.459 175.460 174.990 0.018 0.000 1.213 168 C CA -0.371 58.667 59.018 0.033 0.000 1.461 168 C CB 1.351 29.120 27.740 0.049 0.000 1.934 168 C HN 1.110 nan 8.230 nan 0.000 0.474 169 G N 1.663 110.468 108.800 0.008 0.000 2.270 169 G HA2 0.330 3.505 3.960 -1.309 0.000 0.268 169 G HA3 0.330 3.505 3.960 -1.309 0.000 0.268 169 G C -1.141 173.774 174.900 0.024 0.000 1.312 169 G CA -0.278 44.833 45.100 0.018 0.000 1.050 169 G HN 0.748 nan 8.290 nan 0.000 0.474 170 T N 1.438 116.033 114.554 0.068 0.000 2.890 170 T HA 0.496 4.061 4.350 -1.309 0.000 0.295 170 T C 1.697 176.503 174.700 0.176 0.000 0.993 170 T CA -0.365 61.802 62.100 0.112 0.000 0.979 170 T CB 1.563 70.504 68.868 0.122 0.000 0.967 170 T HN 0.597 nan 8.240 nan 0.000 0.441 171 L N 3.335 124.619 121.223 0.103 0.000 2.034 171 L HA -0.138 3.417 4.340 -1.309 0.000 0.217 171 L C -0.607 176.330 176.870 0.112 0.000 1.077 171 L CA 1.954 56.837 54.840 0.073 0.000 0.769 171 L CB -1.046 41.035 42.059 0.037 0.000 0.890 171 L HN 0.470 nan 8.230 nan 0.000 0.435 172 P HA -0.156 nan 4.420 nan 0.000 0.222 172 P C 0.696 177.938 177.300 -0.096 0.000 1.147 172 P CA 1.430 64.513 63.100 -0.028 0.000 0.790 172 P CB -0.016 31.522 31.700 -0.271 0.000 0.780 173 Y N -1.454 118.938 120.300 0.153 0.000 2.497 173 Y HA 0.076 3.842 4.550 -1.306 0.000 0.265 173 Y C 1.359 177.432 175.900 0.289 0.000 1.111 173 Y CA -0.455 57.770 58.100 0.209 0.000 1.288 173 Y CB -0.459 38.066 38.460 0.109 0.000 1.082 173 Y HN -0.243 nan 8.280 nan 0.000 0.536 174 V N -0.006 120.057 119.914 0.249 0.000 2.715 174 V HA 0.616 3.951 4.120 -1.309 0.000 0.299 174 V C 0.509 176.385 176.094 -0.363 0.000 1.054 174 V CA -1.503 60.797 62.300 0.000 0.000 1.077 174 V CB 0.457 32.226 31.823 -0.091 0.000 0.972 174 V HN 0.167 nan 8.190 nan 0.000 0.484 175 A N 5.783 128.211 122.820 -0.653 0.000 2.407 175 A HA 0.558 4.093 4.320 -1.309 0.000 0.248 175 A C -0.697 176.309 177.584 -0.965 0.000 1.082 175 A CA -0.980 50.269 52.037 -1.314 0.000 0.785 175 A CB -0.032 18.506 19.000 -0.770 0.000 1.020 175 A HN 0.848 nan 8.150 nan 0.000 0.489 176 P HA -0.223 nan 4.420 nan 0.000 0.216 176 P C 1.112 178.148 177.300 -0.441 0.000 1.150 176 P CA 1.655 64.354 63.100 -0.668 0.000 0.837 176 P CB 0.016 31.387 31.700 -0.547 0.000 0.786 177 E N 0.845 120.795 120.200 -0.416 0.000 2.110 177 E HA -0.183 3.381 4.350 -1.309 0.000 0.193 177 E C 2.214 178.559 176.600 -0.426 0.000 0.988 177 E CA 0.851 57.073 56.400 -0.298 0.000 0.804 177 E CB -1.470 28.113 29.700 -0.195 0.000 0.745 177 E HN 0.262 nan 8.360 nan 0.000 0.458 178 L N 0.404 121.208 121.223 -0.698 0.000 2.261 178 L HA -0.108 3.447 4.340 -1.309 0.000 0.216 178 L C 2.338 178.965 176.870 -0.405 0.000 1.114 178 L CA 0.954 55.241 54.840 -0.922 0.000 0.777 178 L CB -0.012 41.533 42.059 -0.857 0.000 0.910 178 L HN 0.102 nan 8.230 nan 0.000 0.440 179 L N -0.739 120.299 121.223 -0.309 0.000 2.416 179 L HA -0.013 3.542 4.340 -1.309 0.000 0.216 179 L C 1.951 178.749 176.870 -0.119 0.000 1.098 179 L CA 0.551 55.279 54.840 -0.186 0.000 0.840 179 L CB -0.114 41.826 42.059 -0.198 0.000 0.981 179 L HN 0.288 nan 8.230 nan 0.000 0.462 180 K N -0.911 119.416 120.400 -0.122 0.000 2.374 180 K HA 0.258 3.793 4.320 -1.309 0.000 0.202 180 K C 0.217 176.806 176.600 -0.019 0.000 1.040 180 K CA -0.304 55.945 56.287 -0.062 0.000 1.085 180 K CB 0.703 33.165 32.500 -0.063 0.000 0.873 180 K HN 0.005 nan 8.250 nan 0.000 0.539 181 R N 1.304 121.811 120.500 0.011 0.000 2.599 181 R HA 0.305 3.860 4.340 -1.309 0.000 0.295 181 R C 0.282 176.678 176.300 0.159 0.000 0.963 181 R CA -0.577 55.579 56.100 0.093 0.000 0.883 181 R CB 1.851 32.237 30.300 0.143 0.000 1.171 181 R HN 0.041 nan 8.270 nan 0.000 0.450 182 R N 1.050 121.603 120.500 0.087 0.000 2.096 182 R HA -0.096 3.459 4.340 -1.309 0.000 0.235 182 R C -0.208 176.101 176.300 0.015 0.000 1.127 182 R CA 1.619 57.748 56.100 0.048 0.000 0.968 182 R CB 0.443 30.747 30.300 0.006 0.000 0.861 182 R HN 0.601 nan 8.270 nan 0.000 0.440 183 E N -1.558 118.641 120.200 -0.001 0.000 2.390 183 E HA 0.339 3.904 4.350 -1.309 0.000 0.277 183 E C -1.517 175.018 176.600 -0.108 0.000 0.939 183 E CA -0.725 55.541 56.400 -0.224 0.000 0.769 183 E CB 2.104 31.669 29.700 -0.226 0.000 1.251 183 E HN 0.014 nan 8.360 nan 0.000 0.450 184 F N -2.248 117.631 119.950 -0.119 0.000 2.678 184 F HA 0.423 4.164 4.527 -1.310 0.000 0.308 184 F C -0.546 175.157 175.800 -0.162 0.000 1.118 184 F CA -1.242 56.688 58.000 -0.118 0.000 0.959 184 F CB 0.760 39.722 39.000 -0.063 0.000 1.305 184 F HN 0.307 nan 8.300 nan 0.000 0.443 185 H N 1.307 120.472 119.070 0.157 0.000 2.848 185 H HA 0.349 4.119 4.556 -1.309 0.000 0.341 185 H C 0.733 176.087 175.328 0.042 0.000 1.060 185 H CA 0.750 56.829 56.048 0.051 0.000 1.444 185 H CB 1.840 31.615 29.762 0.023 0.000 1.446 185 H HN 0.954 nan 8.280 nan 0.000 0.583 186 A N 3.739 126.534 122.820 -0.042 0.000 1.929 186 A HA -0.121 3.413 4.320 -1.309 0.000 0.216 186 A C 2.172 179.552 177.584 -0.340 0.000 1.176 186 A CA 1.162 53.068 52.037 -0.219 0.000 0.628 186 A CB -0.154 18.534 19.000 -0.519 0.000 0.816 186 A HN 0.790 nan 8.150 nan 0.000 0.444 187 E N -0.406 119.484 120.200 -0.516 0.000 2.047 187 E HA -0.128 3.437 4.350 -1.309 0.000 0.191 187 E C -0.677 175.887 176.600 -0.059 0.000 0.987 187 E CA 1.421 57.523 56.400 -0.498 0.000 0.799 187 E CB -0.785 28.623 29.700 -0.486 0.000 0.752 187 E HN 0.447 nan 8.360 nan 0.000 0.449 188 P HA -0.118 nan 4.420 nan 0.000 0.222 188 P C 1.245 178.642 177.300 0.160 0.000 1.147 188 P CA 0.839 64.005 63.100 0.110 0.000 0.790 188 P CB 0.141 31.903 31.700 0.104 0.000 0.780 189 V N 0.187 120.163 119.914 0.104 0.000 2.379 189 V HA -0.193 3.142 4.120 -1.309 0.000 0.245 189 V C 1.936 178.141 176.094 0.186 0.000 1.044 189 V CA 1.984 64.342 62.300 0.096 0.000 1.036 189 V CB -1.039 30.802 31.823 0.029 0.000 0.664 189 V HN 0.094 nan 8.190 nan 0.000 0.453 190 D N -0.086 120.423 120.400 0.181 0.000 2.178 190 D HA -0.100 3.755 4.640 -1.309 0.000 0.202 190 D C 2.151 178.587 176.300 0.227 0.000 0.974 190 D CA 0.995 55.128 54.000 0.222 0.000 0.841 190 D CB -0.080 40.912 40.800 0.319 0.000 0.953 190 D HN 0.299 nan 8.370 nan 0.000 0.478 191 V N 0.826 120.888 119.914 0.247 0.000 2.358 191 V HA -0.186 3.149 4.120 -1.309 0.000 0.246 191 V C 2.185 178.442 176.094 0.272 0.000 1.047 191 V CA 1.177 63.616 62.300 0.232 0.000 1.035 191 V CB -0.404 31.549 31.823 0.217 0.000 0.658 191 V HN 0.383 nan 8.190 nan 0.000 0.452 192 W N 1.812 123.190 121.300 0.130 0.000 2.332 192 W HA -0.271 3.603 4.660 -1.310 0.000 0.321 192 W C 2.849 179.458 176.519 0.150 0.000 1.219 192 W CA 2.871 60.298 57.345 0.136 0.000 1.277 192 W CB -0.769 28.756 29.460 0.109 0.000 1.161 192 W HN 0.506 nan 8.180 nan 0.000 0.476 193 S N 0.387 116.372 115.700 0.476 0.000 2.387 193 S HA -0.272 3.413 4.470 -1.309 0.000 0.230 193 S C 2.014 176.763 174.600 0.249 0.000 1.035 193 S CA 1.766 60.195 58.200 0.380 0.000 1.014 193 S CB -1.415 61.964 63.200 0.299 0.000 0.836 193 S HN 0.303 nan 8.310 nan 0.000 0.466 194 C N 1.974 121.396 119.300 0.204 0.000 2.425 194 C HA 0.098 3.773 4.460 -1.309 0.000 0.277 194 C C 3.078 178.233 174.990 0.275 0.000 1.280 194 C CA 0.410 59.562 59.018 0.224 0.000 1.744 194 C CB -1.990 25.860 27.740 0.183 0.000 1.989 194 C HN 0.794 nan 8.230 nan 0.000 0.491 195 G N 0.683 109.564 108.800 0.135 0.000 2.402 195 G HA2 -0.126 3.048 3.960 -1.309 0.000 0.216 195 G HA3 -0.126 3.048 3.960 -1.309 0.000 0.216 195 G C 1.375 176.184 174.900 -0.150 0.000 1.162 195 G CA 0.653 45.729 45.100 -0.041 0.000 0.777 195 G HN 0.391 nan 8.290 nan 0.000 0.539 196 I N 0.991 121.468 120.570 -0.155 0.000 2.286 196 I HA -0.089 3.295 4.170 -1.309 0.000 0.248 196 I C 2.905 178.988 176.117 -0.056 0.000 1.115 196 I CA 0.621 61.801 61.300 -0.200 0.000 1.392 196 I CB -1.039 36.864 38.000 -0.160 0.000 1.065 196 I HN 0.028 nan 8.210 nan 0.000 0.418 197 V N 0.829 120.824 119.914 0.134 0.000 2.358 197 V HA -0.244 3.091 4.120 -1.309 0.000 0.246 197 V C 2.535 178.675 176.094 0.076 0.000 1.047 197 V CA 1.303 63.702 62.300 0.165 0.000 1.035 197 V CB -0.620 31.311 31.823 0.180 0.000 0.658 197 V HN 0.310 nan 8.190 nan 0.000 0.452 198 L N 0.167 121.424 121.223 0.057 0.000 2.042 198 L HA -0.163 3.392 4.340 -1.309 0.000 0.210 198 L C 2.438 179.203 176.870 -0.175 0.000 1.076 198 L CA 2.528 57.318 54.840 -0.083 0.000 0.749 198 L CB -1.175 40.690 42.059 -0.323 0.000 0.893 198 L HN 0.363 nan 8.230 nan 0.000 0.432 199 T N 0.068 114.495 114.554 -0.212 0.000 2.684 199 T HA -0.208 3.357 4.350 -1.309 0.000 0.267 199 T C 1.926 176.469 174.700 -0.261 0.000 1.036 199 T CA 1.573 63.505 62.100 -0.280 0.000 1.148 199 T CB -0.662 67.970 68.868 -0.393 0.000 0.863 199 T HN 0.554 nan 8.240 nan 0.000 0.436 200 A N 1.522 124.223 122.820 -0.198 0.000 1.883 200 A HA -0.089 3.446 4.320 -1.309 0.000 0.217 200 A C 2.373 179.902 177.584 -0.092 0.000 1.186 200 A CA 1.700 53.655 52.037 -0.137 0.000 0.624 200 A CB -0.729 18.252 19.000 -0.032 0.000 0.822 200 A HN 0.467 nan 8.150 nan 0.000 0.444 201 M N -0.916 118.655 119.600 -0.048 0.000 2.213 201 M HA -0.067 3.628 4.480 -1.309 0.000 0.263 201 M C 1.765 178.040 176.300 -0.042 0.000 1.062 201 M CA 1.269 56.564 55.300 -0.007 0.000 1.105 201 M CB -0.350 32.294 32.600 0.073 0.000 1.385 201 M HN 0.360 nan 8.290 nan 0.000 0.417 202 L N -1.440 119.720 121.223 -0.106 0.000 2.477 202 L HA 0.126 3.680 4.340 -1.309 0.000 0.220 202 L C 2.009 178.796 176.870 -0.138 0.000 1.106 202 L CA 0.169 54.934 54.840 -0.125 0.000 0.851 202 L CB -0.177 41.761 42.059 -0.202 0.000 0.994 202 L HN 0.197 nan 8.230 nan 0.000 0.462 203 A N -1.110 121.607 122.820 -0.171 0.000 2.498 203 A HA 0.435 3.970 4.320 -1.309 0.000 0.238 203 A C 1.593 179.071 177.584 -0.177 0.000 1.225 203 A CA 0.539 52.457 52.037 -0.197 0.000 0.978 203 A CB 0.301 19.119 19.000 -0.303 0.000 1.142 203 A HN 0.317 nan 8.150 nan 0.000 0.552 204 G N 0.636 109.347 108.800 -0.149 0.000 2.233 204 G HA2 -0.263 2.911 3.960 -1.309 0.000 0.270 204 G HA3 -0.263 2.911 3.960 -1.309 0.000 0.270 204 G C -0.092 174.722 174.900 -0.143 0.000 1.011 204 G CA 1.112 46.136 45.100 -0.128 0.000 0.762 204 G HN 1.312 nan 8.290 nan 0.000 0.511 205 E N -1.265 118.815 120.200 -0.200 0.000 2.392 205 E HA 0.669 4.233 4.350 -1.309 0.000 0.279 205 E C -0.581 175.820 176.600 -0.332 0.000 0.964 205 E CA -1.410 54.854 56.400 -0.227 0.000 0.777 205 E CB 1.021 30.580 29.700 -0.235 0.000 1.249 205 E HN 0.159 nan 8.360 nan 0.000 0.449 206 L N 2.687 123.712 121.223 -0.330 0.000 2.326 206 L HA 0.316 3.871 4.340 -1.309 0.000 0.278 206 L C -1.349 175.178 176.870 -0.572 0.000 1.092 206 L CA -1.789 52.767 54.840 -0.473 0.000 0.810 206 L CB 0.967 42.779 42.059 -0.411 0.000 1.153 206 L HN 0.616 nan 8.230 nan 0.000 0.439 207 P HA -0.087 nan 4.420 nan 0.000 0.217 207 P C -0.789 176.249 177.300 -0.436 0.000 1.151 207 P CA 1.175 63.714 63.100 -0.935 0.000 0.828 207 P CB 0.117 30.874 31.700 -1.571 0.000 0.788 208 W N -2.196 119.034 121.300 -0.116 0.000 3.137 208 W HA 0.407 4.281 4.660 -1.309 0.000 0.324 208 W C 0.143 176.616 176.519 -0.078 0.000 1.253 208 W CA -0.897 56.421 57.345 -0.045 0.000 1.183 208 W CB -0.390 29.100 29.460 0.051 0.000 1.424 208 W HN -0.415 nan 8.180 nan 0.000 0.566 209 D N 0.646 121.190 120.400 0.239 0.000 2.117 209 D HA -0.127 3.727 4.640 -1.309 0.000 0.197 209 D C 0.456 176.853 176.300 0.161 0.000 0.987 209 D CA 1.721 55.799 54.000 0.131 0.000 0.829 209 D CB 0.292 41.141 40.800 0.081 0.000 0.961 209 D HN 0.592 nan 8.370 nan 0.000 0.460 210 Q N -1.180 118.728 119.800 0.179 0.000 2.522 210 Q HA 0.379 3.933 4.340 -1.309 0.000 0.285 210 Q C -3.070 172.730 176.000 -0.333 0.000 0.982 210 Q CA -1.659 54.160 55.803 0.027 0.000 0.805 210 Q CB 2.361 31.070 28.738 -0.049 0.000 1.457 210 Q HN -0.221 nan 8.270 nan 0.000 0.394 211 P HA 0.057 nan 4.420 nan 0.000 0.219 211 P C -0.891 175.851 177.300 -0.929 0.000 1.832 211 P CA 0.174 62.400 63.100 -1.457 0.000 1.014 211 P CB 0.080 31.002 31.700 -1.297 0.000 1.939 212 S N -0.001 115.443 115.700 -0.428 0.000 2.599 212 S HA 0.401 4.085 4.470 -1.309 0.000 0.294 212 S C 0.598 175.264 174.600 0.111 0.000 1.094 212 S CA -0.637 57.499 58.200 -0.106 0.000 0.931 212 S CB 1.527 64.669 63.200 -0.097 0.000 1.093 212 S HN -0.106 nan 8.310 nan 0.000 0.488 213 D N 1.537 121.997 120.400 0.100 0.000 2.264 213 D HA -0.043 3.812 4.640 -1.309 0.000 0.208 213 D C 2.011 178.342 176.300 0.051 0.000 0.966 213 D CA 1.552 55.600 54.000 0.080 0.000 0.864 213 D CB -0.320 40.501 40.800 0.036 0.000 0.933 213 D HN 0.675 nan 8.370 nan 0.000 0.499 214 S N -0.842 114.878 115.700 0.034 0.000 2.507 214 S HA -0.091 3.594 4.470 -1.309 0.000 0.235 214 S C 1.175 175.801 174.600 0.043 0.000 0.988 214 S CA -0.241 57.976 58.200 0.028 0.000 0.944 214 S CB -0.477 62.731 63.200 0.013 0.000 0.762 214 S HN 0.236 nan 8.310 nan 0.000 0.526 215 C N 2.724 122.060 119.300 0.061 0.000 2.281 215 C HA 0.470 4.145 4.460 -1.309 0.000 0.336 215 C C 1.794 176.859 174.990 0.125 0.000 1.217 215 C CA -0.628 58.444 59.018 0.090 0.000 1.730 215 C CB 0.021 27.811 27.740 0.082 0.000 2.338 215 C HN 0.686 nan 8.230 nan 0.000 0.521 216 Q N 3.234 123.100 119.800 0.111 0.000 2.077 216 Q HA -0.202 3.352 4.340 -1.309 0.000 0.206 216 Q C 1.699 177.799 176.000 0.167 0.000 0.989 216 Q CA 2.486 58.357 55.803 0.112 0.000 0.853 216 Q CB 0.004 28.797 28.738 0.092 0.000 0.907 216 Q HN 0.882 nan 8.270 nan 0.000 0.418 217 E N -1.161 119.176 120.200 0.228 0.000 2.110 217 E HA -0.169 3.395 4.350 -1.309 0.000 0.193 217 E C 1.610 178.520 176.600 0.515 0.000 0.988 217 E CA 1.251 57.861 56.400 0.348 0.000 0.804 217 E CB -0.464 29.454 29.700 0.364 0.000 0.745 217 E HN 0.471 nan 8.360 nan 0.000 0.458 218 Y N 1.102 121.530 120.300 0.214 0.000 2.200 218 Y HA -0.168 3.597 4.550 -1.308 0.000 0.290 218 Y C 2.201 178.148 175.900 0.079 0.000 1.137 218 Y CA 1.396 59.461 58.100 -0.058 0.000 1.163 218 Y CB -0.413 37.769 38.460 -0.464 0.000 0.988 218 Y HN -0.052 nan 8.280 nan 0.000 0.518 219 S N 0.273 115.980 115.700 0.012 0.000 2.370 219 S HA -0.200 3.485 4.470 -1.309 0.000 0.226 219 S C 1.572 176.156 174.600 -0.026 0.000 1.033 219 S CA 1.482 59.638 58.200 -0.074 0.000 1.011 219 S CB -0.395 62.805 63.200 0.001 0.000 0.852 219 S HN 0.519 nan 8.310 nan 0.000 0.457 220 D N 0.416 120.873 120.400 0.095 0.000 2.117 220 D HA -0.106 3.748 4.640 -1.309 0.000 0.197 220 D C 1.480 177.856 176.300 0.127 0.000 0.987 220 D CA 0.678 54.746 54.000 0.112 0.000 0.829 220 D CB -0.323 40.577 40.800 0.165 0.000 0.961 220 D HN 0.564 nan 8.370 nan 0.000 0.460 221 W N 1.983 123.314 121.300 0.051 0.000 2.358 221 W HA -0.163 3.712 4.660 -1.308 0.000 0.303 221 W C 1.515 177.935 176.519 -0.166 0.000 1.208 221 W CA 0.938 58.265 57.345 -0.029 0.000 1.274 221 W CB -0.021 29.589 29.460 0.250 0.000 1.138 221 W HN -0.044 nan 8.180 nan 0.000 0.515 222 K N 0.371 120.588 120.400 -0.306 0.000 2.280 222 K HA -0.162 3.372 4.320 -1.309 0.000 0.202 222 K C 1.474 177.885 176.600 -0.316 0.000 1.047 222 K CA 1.445 57.484 56.287 -0.413 0.000 0.942 222 K CB -0.197 32.065 32.500 -0.396 0.000 0.739 222 K HN 0.250 nan 8.250 nan 0.000 0.457 223 E N 0.359 120.424 120.200 -0.225 0.000 2.463 223 E HA 0.039 3.603 4.350 -1.309 0.000 0.193 223 E C -0.419 176.083 176.600 -0.164 0.000 1.041 223 E CA -0.061 56.248 56.400 -0.153 0.000 0.879 223 E CB 0.473 30.131 29.700 -0.070 0.000 0.997 223 E HN 0.055 nan 8.360 nan 0.000 0.478 224 K N 0.469 120.698 120.400 -0.284 0.000 3.291 224 K HA -0.178 3.357 4.320 -1.309 0.000 0.290 224 K C -0.641 175.882 176.600 -0.128 0.000 1.235 224 K CA 0.630 56.752 56.287 -0.276 0.000 0.848 224 K CB -1.807 30.564 32.500 -0.216 0.000 1.295 224 K HN 0.213 nan 8.250 nan 0.000 0.497 225 K N 1.517 121.845 120.400 -0.120 0.000 2.480 225 K HA 0.053 3.587 4.320 -1.309 0.000 0.241 225 K C 1.141 177.572 176.600 -0.281 0.000 1.261 225 K CA 0.456 56.603 56.287 -0.235 0.000 1.193 225 K CB -0.243 32.075 32.500 -0.304 0.000 1.598 225 K HN 0.253 nan 8.250 nan 0.000 0.278 226 T N -2.491 112.030 114.554 -0.054 0.000 3.252 226 T HA -0.061 3.504 4.350 -1.309 0.000 0.250 226 T C 1.261 176.072 174.700 0.184 0.000 1.123 226 T CA 0.007 62.191 62.100 0.139 0.000 1.006 226 T CB -0.511 68.452 68.868 0.158 0.000 0.992 226 T HN 0.525 nan 8.240 nan 0.000 0.547 227 Y N 0.255 120.667 120.300 0.186 0.000 2.511 227 Y HA 0.566 4.331 4.550 -1.308 0.000 0.279 227 Y C 0.484 176.465 175.900 0.135 0.000 1.157 227 Y CA -1.302 56.878 58.100 0.133 0.000 1.300 227 Y CB -0.550 37.961 38.460 0.085 0.000 1.052 227 Y HN 0.138 nan 8.280 nan 0.000 0.529 228 L N 1.194 122.336 121.223 -0.135 0.000 2.416 228 L HA 0.296 3.851 4.340 -1.309 0.000 0.262 228 L C 0.004 176.866 176.870 -0.013 0.000 1.093 228 L CA -1.011 53.806 54.840 -0.040 0.000 0.801 228 L CB 0.479 42.480 42.059 -0.096 0.000 1.191 228 L HN 0.103 nan 8.230 nan 0.000 0.459 229 N N 1.963 120.606 118.700 -0.094 0.000 2.482 229 N HA 0.137 4.092 4.740 -1.309 0.000 0.260 229 N C -1.732 173.473 175.510 -0.508 0.000 1.236 229 N CA -1.172 51.735 53.050 -0.238 0.000 0.938 229 N CB 0.886 39.264 38.487 -0.182 0.000 1.128 229 N HN 0.398 nan 8.380 nan 0.000 0.448 230 P HA 0.043 nan 4.420 nan 0.000 0.245 230 P C 0.666 177.650 177.300 -0.526 0.000 1.206 230 P CA 0.503 63.182 63.100 -0.701 0.000 0.781 230 P CB 0.078 31.252 31.700 -0.877 0.000 0.994 231 W N 2.901 124.135 121.300 -0.109 0.000 2.342 231 W HA -0.150 3.724 4.660 -1.309 0.000 0.297 231 W C 2.375 178.874 176.519 -0.033 0.000 1.213 231 W CA 0.920 58.226 57.345 -0.065 0.000 1.251 231 W CB -0.972 28.508 29.460 0.034 0.000 1.136 231 W HN 0.042 nan 8.180 nan 0.000 0.526 232 K N 1.284 121.768 120.400 0.140 0.000 2.097 232 K HA -0.110 3.425 4.320 -1.309 0.000 0.206 232 K C 1.539 178.165 176.600 0.044 0.000 1.049 232 K CA 1.509 57.858 56.287 0.103 0.000 0.933 232 K CB -0.591 31.962 32.500 0.088 0.000 0.717 232 K HN 0.111 nan 8.250 nan 0.000 0.442 233 K N 0.652 121.043 120.400 -0.015 0.000 2.439 233 K HA 0.090 3.625 4.320 -1.309 0.000 0.197 233 K C 0.343 176.918 176.600 -0.042 0.000 1.041 233 K CA 0.427 56.689 56.287 -0.043 0.000 0.970 233 K CB -0.067 32.377 32.500 -0.092 0.000 0.773 233 K HN 0.234 nan 8.250 nan 0.000 0.479 234 I N 1.506 122.063 120.570 -0.021 0.000 2.359 234 I HA 0.054 3.439 4.170 -1.309 0.000 0.294 234 I C 0.037 176.139 176.117 -0.025 0.000 0.987 234 I CA -0.940 60.332 61.300 -0.047 0.000 1.225 234 I CB 1.359 39.330 38.000 -0.048 0.000 1.366 234 I HN -0.010 nan 8.210 nan 0.000 0.466 235 D N 3.249 123.615 120.400 -0.057 0.000 2.378 235 D HA -0.035 3.820 4.640 -1.309 0.000 0.238 235 D C 1.395 177.679 176.300 -0.027 0.000 1.180 235 D CA 0.270 54.256 54.000 -0.024 0.000 0.895 235 D CB 1.090 41.885 40.800 -0.008 0.000 1.192 235 D HN 0.599 nan 8.370 nan 0.000 0.438 236 S N 2.090 117.802 115.700 0.018 0.000 2.383 236 S HA -0.243 3.442 4.470 -1.309 0.000 0.229 236 S C 2.015 176.634 174.600 0.030 0.000 1.030 236 S CA 1.007 59.230 58.200 0.037 0.000 1.002 236 S CB -0.695 62.534 63.200 0.049 0.000 0.829 236 S HN 0.558 nan 8.310 nan 0.000 0.467 237 A N 3.232 126.076 122.820 0.040 0.000 1.858 237 A HA 0.090 3.625 4.320 -1.309 0.000 0.216 237 A C 0.261 177.821 177.584 -0.041 0.000 1.190 237 A CA 1.523 53.618 52.037 0.097 0.000 0.617 237 A CB -1.800 17.360 19.000 0.266 0.000 0.827 237 A HN 0.579 nan 8.150 nan 0.000 0.443 238 P HA -0.076 nan 4.420 nan 0.000 0.219 238 P C 1.535 178.596 177.300 -0.399 0.000 1.150 238 P CA 0.543 63.116 63.100 -0.878 0.000 0.814 238 P CB -0.075 30.773 31.700 -1.421 0.000 0.787 239 L N -0.102 121.000 121.223 -0.202 0.000 2.141 239 L HA -0.013 3.542 4.340 -1.309 0.000 0.209 239 L C 2.212 179.130 176.870 0.080 0.000 1.094 239 L CA 1.680 56.488 54.840 -0.054 0.000 0.763 239 L CB -1.525 40.561 42.059 0.046 0.000 0.908 239 L HN -0.117 nan 8.230 nan 0.000 0.437 240 A N -0.690 122.195 122.820 0.108 0.000 1.933 240 A HA -0.193 3.342 4.320 -1.309 0.000 0.218 240 A C 2.216 179.883 177.584 0.137 0.000 1.175 240 A CA 1.816 53.951 52.037 0.164 0.000 0.628 240 A CB -0.918 18.144 19.000 0.104 0.000 0.814 240 A HN 0.471 nan 8.150 nan 0.000 0.444 241 L N -0.267 121.000 121.223 0.074 0.000 2.046 241 L HA -0.073 3.481 4.340 -1.309 0.000 0.208 241 L C 2.209 179.099 176.870 0.033 0.000 1.077 241 L CA 1.648 56.535 54.840 0.077 0.000 0.747 241 L CB -0.479 41.631 42.059 0.086 0.000 0.896 241 L HN 0.385 nan 8.230 nan 0.000 0.432 242 L N -1.213 119.977 121.223 -0.056 0.000 2.131 242 L HA -0.212 3.343 4.340 -1.309 0.000 0.210 242 L C 2.587 179.474 176.870 0.028 0.000 1.092 242 L CA 0.851 55.625 54.840 -0.110 0.000 0.759 242 L CB -0.908 41.015 42.059 -0.227 0.000 0.903 242 L HN 0.407 nan 8.230 nan 0.000 0.435 243 H N 0.474 119.629 119.070 0.141 0.000 2.456 243 H HA -0.121 3.650 4.556 -1.309 0.000 0.296 243 H C 2.034 177.418 175.328 0.093 0.000 1.079 243 H CA 1.231 57.356 56.048 0.128 0.000 1.322 243 H CB 0.220 29.959 29.762 -0.037 0.000 1.388 243 H HN 0.378 nan 8.280 nan 0.000 0.538 244 K N -0.195 120.317 120.400 0.186 0.000 2.262 244 K HA 0.074 3.609 4.320 -1.309 0.000 0.200 244 K C 2.135 178.817 176.600 0.137 0.000 1.049 244 K CA 0.312 56.684 56.287 0.141 0.000 0.979 244 K CB 0.586 33.157 32.500 0.118 0.000 0.773 244 K HN 0.171 nan 8.250 nan 0.000 0.474 245 I N 0.955 121.588 120.570 0.105 0.000 2.339 245 I HA -0.126 3.259 4.170 -1.309 0.000 0.245 245 I C 1.080 177.213 176.117 0.027 0.000 1.096 245 I CA 0.748 62.095 61.300 0.077 0.000 1.408 245 I CB 0.124 38.136 38.000 0.020 0.000 1.092 245 I HN 0.013 nan 8.210 nan 0.000 0.423 246 L N 2.506 123.689 121.223 -0.066 0.000 2.821 246 L HA 0.157 3.712 4.340 -1.309 0.000 0.239 246 L C -0.511 176.585 176.870 0.376 0.000 1.391 246 L CA -0.261 54.419 54.840 -0.268 0.000 1.231 246 L CB -0.480 41.336 42.059 -0.405 0.000 1.598 246 L HN -0.028 nan 8.230 nan 0.000 0.428 247 V N 0.298 120.482 119.914 0.450 0.000 2.370 247 V HA 0.048 3.383 4.120 -1.309 0.000 0.279 247 V C 1.309 177.722 176.094 0.531 0.000 1.029 247 V CA -0.344 62.213 62.300 0.428 0.000 0.870 247 V CB 1.828 33.806 31.823 0.258 0.000 0.984 247 V HN 0.488 nan 8.190 nan 0.000 0.451 248 E N 4.290 124.747 120.200 0.427 0.000 2.070 248 E HA -0.231 3.334 4.350 -1.309 0.000 0.197 248 E C 1.244 177.939 176.600 0.159 0.000 1.004 248 E CA 1.140 57.718 56.400 0.297 0.000 0.805 248 E CB 0.063 29.885 29.700 0.203 0.000 0.744 248 E HN 0.727 nan 8.360 nan 0.000 0.451 249 N N 0.987 119.768 118.700 0.136 0.000 2.406 249 N HA -0.009 3.945 4.740 -1.309 0.000 0.265 249 N C -1.886 173.690 175.510 0.110 0.000 1.203 249 N CA -1.422 51.684 53.050 0.094 0.000 0.945 249 N CB 1.186 39.716 38.487 0.072 0.000 1.165 249 N HN 0.077 nan 8.380 nan 0.000 0.485 250 P HA -0.120 nan 4.420 nan 0.000 0.221 250 P C 1.068 178.415 177.300 0.079 0.000 1.145 250 P CA 0.836 63.998 63.100 0.103 0.000 0.795 250 P CB 0.436 32.193 31.700 0.095 0.000 0.775 251 S N -0.728 115.009 115.700 0.063 0.000 2.425 251 S HA 0.090 3.775 4.470 -1.309 0.000 0.225 251 S C 1.961 176.585 174.600 0.041 0.000 1.024 251 S CA 0.799 59.018 58.200 0.032 0.000 0.951 251 S CB -0.565 62.653 63.200 0.031 0.000 0.796 251 S HN 0.132 nan 8.310 nan 0.000 0.498 252 A N 0.969 123.827 122.820 0.062 0.000 2.081 252 A HA 0.290 3.825 4.320 -1.309 0.000 0.214 252 A C 1.240 178.876 177.584 0.087 0.000 1.158 252 A CA -0.090 51.985 52.037 0.064 0.000 0.724 252 A CB -0.316 18.722 19.000 0.064 0.000 0.826 252 A HN 0.495 nan 8.150 nan 0.000 0.463 253 R N 0.440 121.010 120.500 0.116 0.000 2.640 253 R HA 0.168 3.722 4.340 -1.309 0.000 0.270 253 R C 0.008 176.377 176.300 0.115 0.000 1.024 253 R CA -0.079 56.111 56.100 0.150 0.000 1.085 253 R CB 0.086 30.507 30.300 0.202 0.000 0.963 253 R HN 0.476 nan 8.270 nan 0.000 0.426 254 I N 3.684 124.325 120.570 0.119 0.000 2.752 254 I HA -0.041 3.344 4.170 -1.309 0.000 0.287 254 I C 0.414 176.589 176.117 0.096 0.000 1.188 254 I CA 0.403 61.761 61.300 0.097 0.000 1.427 254 I CB 0.788 38.849 38.000 0.101 0.000 1.365 254 I HN 0.813 nan 8.210 nan 0.000 0.585 255 T N 4.433 119.030 114.554 0.072 0.000 2.881 255 T HA 0.363 3.928 4.350 -1.309 0.000 0.278 255 T C 1.426 176.161 174.700 0.059 0.000 0.982 255 T CA -0.724 61.418 62.100 0.069 0.000 0.989 255 T CB 1.444 70.342 68.868 0.050 0.000 1.058 255 T HN 0.540 nan 8.240 nan 0.000 0.529 256 I N 0.944 121.552 120.570 0.063 0.000 2.163 256 I HA -0.069 3.316 4.170 -1.309 0.000 0.243 256 I C -0.663 175.442 176.117 -0.020 0.000 1.085 256 I CA 1.082 62.397 61.300 0.024 0.000 1.347 256 I CB -1.505 36.520 38.000 0.040 0.000 1.044 256 I HN 0.509 nan 8.210 nan 0.000 0.408 257 P HA -0.163 nan 4.420 nan 0.000 0.216 257 P C 1.004 178.292 177.300 -0.020 0.000 1.150 257 P CA 1.526 64.623 63.100 -0.005 0.000 0.843 257 P CB -0.039 31.673 31.700 0.019 0.000 0.787 258 D N -1.243 119.154 120.400 -0.004 0.000 2.194 258 D HA -0.007 3.848 4.640 -1.309 0.000 0.204 258 D C 2.006 178.295 176.300 -0.018 0.000 0.964 258 D CA 0.641 54.643 54.000 0.003 0.000 0.846 258 D CB -0.437 40.380 40.800 0.028 0.000 0.962 258 D HN 0.178 nan 8.370 nan 0.000 0.490 259 I N 1.047 121.592 120.570 -0.042 0.000 2.208 259 I HA -0.255 3.130 4.170 -1.309 0.000 0.245 259 I C 2.092 177.986 176.117 -0.372 0.000 1.097 259 I CA 1.101 62.347 61.300 -0.090 0.000 1.363 259 I CB -0.171 37.806 38.000 -0.038 0.000 1.051 259 I HN -0.094 nan 8.210 nan 0.000 0.413 260 K N 0.831 120.975 120.400 -0.427 0.000 2.442 260 K HA -0.136 3.399 4.320 -1.309 0.000 0.198 260 K C 1.439 177.970 176.600 -0.115 0.000 1.044 260 K CA 0.914 56.916 56.287 -0.475 0.000 0.948 260 K CB 0.004 32.386 32.500 -0.196 0.000 0.762 260 K HN 0.394 nan 8.250 nan 0.000 0.472 261 K N 0.525 120.897 120.400 -0.046 0.000 2.358 261 K HA 0.022 3.557 4.320 -1.309 0.000 0.200 261 K C -0.126 176.532 176.600 0.096 0.000 1.030 261 K CA -0.158 56.156 56.287 0.044 0.000 1.097 261 K CB 0.382 32.902 32.500 0.033 0.000 0.862 261 K HN 0.093 nan 8.250 nan 0.000 0.534 262 D N 1.350 121.823 120.400 0.123 0.000 2.423 262 D HA -0.051 3.804 4.640 -1.309 0.000 0.238 262 D C 1.239 177.684 176.300 0.242 0.000 1.142 262 D CA 0.107 54.224 54.000 0.196 0.000 0.884 262 D CB 1.009 41.966 40.800 0.262 0.000 1.199 262 D HN -0.027 nan 8.370 nan 0.000 0.438 263 R N 2.717 123.345 120.500 0.213 0.000 2.073 263 R HA -0.141 3.414 4.340 -1.309 0.000 0.234 263 R C 1.823 178.263 176.300 0.234 0.000 1.134 263 R CA 1.367 57.581 56.100 0.190 0.000 0.952 263 R CB -0.433 29.961 30.300 0.156 0.000 0.850 263 R HN 0.780 nan 8.270 nan 0.000 0.433 264 W N 0.374 121.749 121.300 0.124 0.000 2.358 264 W HA -0.232 3.643 4.660 -1.310 0.000 0.303 264 W C 1.829 178.448 176.519 0.167 0.000 1.208 264 W CA 1.630 59.039 57.345 0.106 0.000 1.274 264 W CB -0.627 28.871 29.460 0.062 0.000 1.138 264 W HN 0.181 nan 8.180 nan 0.000 0.515 265 Y N 1.541 121.947 120.300 0.177 0.000 2.193 265 Y HA -0.312 3.452 4.550 -1.310 0.000 0.285 265 Y C 1.936 177.861 175.900 0.041 0.000 1.166 265 Y CA 2.456 60.622 58.100 0.110 0.000 1.181 265 Y CB -0.550 38.096 38.460 0.310 0.000 0.976 265 Y HN -0.052 nan 8.280 nan 0.000 0.520 266 N N 0.438 119.227 118.700 0.149 0.000 2.270 266 N HA -0.009 3.946 4.740 -1.309 0.000 0.198 266 N C -0.181 175.301 175.510 -0.047 0.000 1.117 266 N CA 0.156 53.235 53.050 0.048 0.000 0.845 266 N CB 0.122 38.676 38.487 0.112 0.000 0.980 266 N HN 0.268 nan 8.380 nan 0.000 0.486 267 K N 2.446 122.766 120.400 -0.132 0.000 2.339 267 K HA 0.208 3.743 4.320 -1.309 0.000 0.286 267 K C -2.595 173.905 176.600 -0.167 0.000 1.050 267 K CA -1.488 54.721 56.287 -0.130 0.000 0.956 267 K CB 0.816 33.237 32.500 -0.133 0.000 0.990 267 K HN -0.175 nan 8.250 nan 0.000 0.475 268 P HA 0.125 nan 4.420 nan 0.000 0.276 268 P C -1.100 176.147 177.300 -0.089 0.000 1.235 268 P CA 0.001 63.048 63.100 -0.087 0.000 0.772 268 P CB 0.613 32.282 31.700 -0.051 0.000 0.871 269 L N 1.059 122.221 121.223 -0.101 0.000 2.388 269 L HA 0.609 4.164 4.340 -1.309 0.000 0.264 269 L C 0.987 177.818 176.870 -0.065 0.000 0.998 269 L CA -1.279 53.511 54.840 -0.083 0.000 0.817 269 L CB 1.587 43.575 42.059 -0.117 0.000 1.338 269 L HN 0.228 nan 8.230 nan 0.000 0.414 270 K N 0.000 120.375 120.400 -0.042 0.000 2.780 270 K HA 0.000 3.535 4.320 -1.309 0.000 0.191 270 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 270 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 270 K HN 0.000 nan 8.250 nan 0.000 0.543