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 1r0s_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVPTRELENV FLGRcKDYEI TRYLDILPRV RSDcSALWKD FFKAFSFKNP DATA SEQUENCE cDLDLGSYKD FFTSAQQQLP KNKVMFWSGV YDEAHDYANT GRKYITLEDT DATA SEQUENCE LPGYMLNSLV WcGQRANPGF NEKVcPDFKT cPVQARESFW GMASSSYAHS DATA SEQUENCE AEGEVTYMVD GSNPKVPAYR PDSFFGKYAL PNLTNKVTRV KVIVLHRLGE DATA SEQUENCE KIIEKcGAGS LLDLEKLVKA KHFAFDcVEN PRAVLFLLcS DNPNAREcRL DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.141 176.117 0.040 0.000 1.063 1 I CA 0.000 61.322 61.300 0.037 0.000 1.566 1 I CB 0.000 38.026 38.000 0.044 0.000 1.214 2 V N 8.453 128.389 119.914 0.036 0.000 2.427 2 V HA 0.313 4.464 4.120 0.051 0.000 0.268 2 V C -1.782 174.349 176.094 0.060 0.000 1.046 2 V CA -0.878 61.446 62.300 0.041 0.000 0.970 2 V CB 0.327 32.169 31.823 0.032 0.000 1.001 2 V HN 0.537 nan 8.190 nan 0.000 0.476 3 P HA 0.156 nan 4.420 nan 0.000 0.274 3 P C -0.016 177.368 177.300 0.140 0.000 1.237 3 P CA -0.298 62.882 63.100 0.132 0.000 0.793 3 P CB 0.491 32.291 31.700 0.167 0.000 0.977 4 T N 2.691 117.358 114.554 0.188 0.000 2.902 4 T HA 0.084 4.465 4.350 0.051 0.000 0.301 4 T C 0.835 175.636 174.700 0.168 0.000 1.012 4 T CA 0.060 62.261 62.100 0.169 0.000 1.151 4 T CB -0.043 68.952 68.868 0.211 0.000 0.946 4 T HN 0.268 nan 8.240 nan 0.000 0.542 5 R N 2.059 122.628 120.500 0.115 0.000 2.582 5 R HA 0.130 4.500 4.340 0.051 0.000 0.271 5 R C 0.615 176.977 176.300 0.104 0.000 1.078 5 R CA -0.327 55.832 56.100 0.098 0.000 1.127 5 R CB 0.245 30.581 30.300 0.059 0.000 1.038 5 R HN 0.741 nan 8.270 nan 0.000 0.500 6 E N 1.030 121.290 120.200 0.100 0.000 2.328 6 E HA -0.263 4.118 4.350 0.051 0.000 0.233 6 E C 0.704 177.342 176.600 0.062 0.000 1.219 6 E CA 0.122 56.562 56.400 0.066 0.000 0.717 6 E CB -0.892 28.822 29.700 0.023 0.000 1.210 6 E HN 0.462 nan 8.360 nan 0.000 0.381 7 L N 0.830 122.153 121.223 0.167 0.000 2.021 7 L HA -0.275 4.096 4.340 0.051 0.000 0.215 7 L C 2.366 179.201 176.870 -0.058 0.000 1.074 7 L CA 2.803 57.762 54.840 0.199 0.000 0.760 7 L CB -0.263 42.072 42.059 0.460 0.000 0.889 7 L HN 0.388 nan 8.230 nan 0.000 0.433 8 E N -0.974 118.982 120.200 -0.407 0.000 2.051 8 E HA -0.257 4.123 4.350 0.051 0.000 0.192 8 E C 1.927 178.202 176.600 -0.542 0.000 0.991 8 E CA 1.389 57.100 56.400 -1.147 0.000 0.799 8 E CB -0.089 28.859 29.700 -1.255 0.000 0.748 8 E HN 0.574 nan 8.360 nan 0.000 0.449 9 N N 0.227 118.760 118.700 -0.279 0.000 2.104 9 N HA -0.150 4.620 4.740 0.051 0.000 0.190 9 N C 1.886 177.360 175.510 -0.059 0.000 1.024 9 N CA 1.191 54.154 53.050 -0.144 0.000 0.853 9 N CB -0.356 38.083 38.487 -0.081 0.000 1.008 9 N HN 0.079 nan 8.380 nan 0.000 0.424 10 V N 0.879 120.781 119.914 -0.020 0.000 2.307 10 V HA -0.188 3.963 4.120 0.051 0.000 0.245 10 V C 2.009 178.139 176.094 0.061 0.000 1.045 10 V CA 1.238 63.555 62.300 0.029 0.000 1.024 10 V CB -0.654 31.201 31.823 0.053 0.000 0.651 10 V HN 0.144 nan 8.190 nan 0.000 0.449 11 F N 0.483 120.376 119.950 -0.095 0.000 2.069 11 F HA -0.202 4.357 4.527 0.053 0.000 0.298 11 F C 2.071 177.850 175.800 -0.034 0.000 1.113 11 F CA 1.807 59.770 58.000 -0.061 0.000 1.214 11 F CB -0.334 38.663 39.000 -0.005 0.000 0.978 11 F HN 0.011 nan 8.300 nan 0.000 0.474 12 L N -0.356 121.015 121.223 0.246 0.000 2.056 12 L HA -0.112 4.258 4.340 0.051 0.000 0.207 12 L C 2.798 179.709 176.870 0.068 0.000 1.078 12 L CA 1.261 56.191 54.840 0.150 0.000 0.749 12 L CB -1.578 40.485 42.059 0.006 0.000 0.901 12 L HN 0.348 nan 8.230 nan 0.000 0.433 13 G N -0.197 108.627 108.800 0.040 0.000 2.421 13 G HA2 -0.247 3.743 3.960 0.051 0.000 0.216 13 G HA3 -0.247 3.743 3.960 0.051 0.000 0.216 13 G C 1.745 176.693 174.900 0.080 0.000 1.171 13 G CA 0.487 45.614 45.100 0.045 0.000 0.775 13 G HN 0.255 nan 8.290 nan 0.000 0.543 14 R N -0.821 119.730 120.500 0.085 0.000 2.096 14 R HA -0.049 4.322 4.340 0.051 0.000 0.235 14 R C 2.608 179.032 176.300 0.207 0.000 1.127 14 R CA 1.124 57.342 56.100 0.197 0.000 0.968 14 R CB -0.731 29.652 30.300 0.138 0.000 0.861 14 R HN 0.442 nan 8.270 nan 0.000 0.440 15 c N 0.943 119.568 118.600 0.041 0.000 2.446 15 c HA -0.071 4.530 4.570 0.051 0.000 0.277 15 c C 2.558 176.700 174.090 0.088 0.000 1.275 15 c CA 0.882 57.212 56.329 0.002 0.000 1.727 15 c CB -0.469 42.005 42.510 -0.060 0.000 2.010 15 c HN 0.300 nan 8.230 nan 0.000 0.486 16 K N 1.240 121.692 120.400 0.088 0.000 2.057 16 K HA -0.124 4.227 4.320 0.051 0.000 0.206 16 K C 1.753 178.404 176.600 0.085 0.000 1.050 16 K CA 2.341 58.676 56.287 0.080 0.000 0.935 16 K CB -0.789 31.748 32.500 0.061 0.000 0.715 16 K HN 0.564 nan 8.250 nan 0.000 0.439 17 D N -0.793 119.670 120.400 0.105 0.000 2.104 17 D HA -0.226 4.445 4.640 0.051 0.000 0.194 17 D C 1.861 178.192 176.300 0.052 0.000 0.994 17 D CA 1.275 55.330 54.000 0.091 0.000 0.830 17 D CB -0.360 40.532 40.800 0.152 0.000 0.959 17 D HN 0.319 nan 8.370 nan 0.000 0.452 18 Y N 1.449 121.702 120.300 -0.078 0.000 2.114 18 Y HA -0.140 4.412 4.550 0.004 0.000 0.284 18 Y C 2.351 178.192 175.900 -0.097 0.000 1.143 18 Y CA 2.387 60.359 58.100 -0.213 0.000 1.135 18 Y CB -0.569 37.709 38.460 -0.304 0.000 0.980 18 Y HN 0.051 nan 8.280 nan 0.000 0.499 19 E N -0.197 120.147 120.200 0.240 0.000 2.048 19 E HA -0.257 4.124 4.350 0.051 0.000 0.202 19 E C 1.932 178.567 176.600 0.059 0.000 1.021 19 E CA 2.201 58.698 56.400 0.162 0.000 0.825 19 E CB -0.246 29.520 29.700 0.109 0.000 0.756 19 E HN 0.453 nan 8.360 nan 0.000 0.454 20 I N 0.321 120.907 120.570 0.027 0.000 2.584 20 I HA -0.113 4.088 4.170 0.051 0.000 0.255 20 I C 2.455 178.545 176.117 -0.044 0.000 1.145 20 I CA 1.707 63.005 61.300 -0.004 0.000 1.462 20 I CB -1.008 36.994 38.000 0.003 0.000 1.102 20 I HN 0.320 nan 8.210 nan 0.000 0.433 21 T N -2.424 112.081 114.554 -0.081 0.000 3.016 21 T HA 0.253 4.633 4.350 0.051 0.000 0.271 21 T C 0.739 175.304 174.700 -0.225 0.000 0.968 21 T CA -0.389 61.638 62.100 -0.121 0.000 0.891 21 T CB 0.563 69.378 68.868 -0.088 0.000 1.149 21 T HN -0.076 nan 8.240 nan 0.000 0.524 22 R N 0.993 121.279 120.500 -0.356 0.000 2.460 22 R HA 0.428 4.798 4.340 0.051 0.000 0.303 22 R C -0.575 175.367 176.300 -0.596 0.000 0.968 22 R CA -0.940 54.792 56.100 -0.614 0.000 0.889 22 R CB 0.093 29.877 30.300 -0.861 0.000 1.123 22 R HN 0.387 nan 8.270 nan 0.000 0.455 23 Y N 0.271 120.341 120.300 -0.384 0.000 3.825 23 Y HA -0.294 4.282 4.550 0.043 0.000 0.221 23 Y C 1.418 177.200 175.900 -0.195 0.000 1.195 23 Y CA 0.204 58.142 58.100 -0.270 0.000 1.699 23 Y CB -2.056 36.218 38.460 -0.310 0.000 1.531 23 Y HN 0.568 nan 8.280 nan 0.000 0.640 24 L N -0.214 120.937 121.223 -0.119 0.000 2.081 24 L HA -0.241 4.130 4.340 0.051 0.000 0.212 24 L C 1.558 178.413 176.870 -0.025 0.000 1.080 24 L CA 1.893 56.693 54.840 -0.068 0.000 0.754 24 L CB -0.213 41.797 42.059 -0.082 0.000 0.893 24 L HN 0.340 nan 8.230 nan 0.000 0.433 25 D N -1.311 119.075 120.400 -0.023 0.000 2.395 25 D HA 0.197 4.867 4.640 0.051 0.000 0.213 25 D C 1.680 177.987 176.300 0.012 0.000 1.110 25 D CA 0.320 54.315 54.000 -0.008 0.000 0.835 25 D CB 0.882 41.669 40.800 -0.021 0.000 0.965 25 D HN 0.355 nan 8.370 nan 0.000 0.505 26 I N -0.629 119.967 120.570 0.044 0.000 3.565 26 I HA 0.114 4.315 4.170 0.051 0.000 0.287 26 I C 0.568 176.726 176.117 0.068 0.000 1.193 26 I CA 0.397 61.737 61.300 0.067 0.000 1.402 26 I CB 0.766 38.843 38.000 0.129 0.000 1.284 26 I HN -0.228 nan 8.210 nan 0.000 0.454 27 L N 2.025 123.302 121.223 0.091 0.000 2.370 27 L HA 0.493 4.864 4.340 0.051 0.000 0.266 27 L C -2.469 174.452 176.870 0.085 0.000 1.002 27 L CA -1.857 53.030 54.840 0.078 0.000 0.818 27 L CB 2.084 44.193 42.059 0.083 0.000 1.325 27 L HN -0.173 nan 8.230 nan 0.000 0.418 28 P HA 0.186 nan 4.420 nan 0.000 0.274 28 P C -1.072 176.287 177.300 0.098 0.000 1.237 28 P CA -0.598 62.542 63.100 0.066 0.000 0.793 28 P CB 0.689 32.416 31.700 0.044 0.000 0.977 29 R N 0.573 121.124 120.500 0.085 0.000 2.615 29 R HA 0.375 4.746 4.340 0.051 0.000 0.270 29 R C -0.084 176.255 176.300 0.064 0.000 1.081 29 R CA -0.801 55.359 56.100 0.100 0.000 1.154 29 R CB -0.123 30.223 30.300 0.075 0.000 1.063 29 R HN 0.293 nan 8.270 nan 0.000 0.519 30 V N 3.255 123.198 119.914 0.049 0.000 2.617 30 V HA 0.203 4.354 4.120 0.051 0.000 0.298 30 V C 1.679 177.787 176.094 0.024 0.000 1.048 30 V CA -0.521 61.788 62.300 0.014 0.000 0.964 30 V CB 1.691 33.497 31.823 -0.028 0.000 1.004 30 V HN 0.614 nan 8.190 nan 0.000 0.466 31 R N 1.163 121.674 120.500 0.019 0.000 2.073 31 R HA 0.047 4.418 4.340 0.051 0.000 0.229 31 R C 0.950 177.269 176.300 0.032 0.000 1.120 31 R CA 0.453 56.569 56.100 0.026 0.000 0.967 31 R CB -0.314 30.000 30.300 0.022 0.000 0.862 31 R HN 0.632 nan 8.270 nan 0.000 0.436 32 S N 2.253 117.971 115.700 0.031 0.000 2.560 32 S HA -0.022 4.479 4.470 0.051 0.000 0.284 32 S C 0.315 174.955 174.600 0.065 0.000 1.327 32 S CA -0.308 57.922 58.200 0.049 0.000 1.055 32 S CB 0.570 63.803 63.200 0.054 0.000 0.868 32 S HN 0.266 nan 8.310 nan 0.000 0.506 33 D N 0.613 121.061 120.400 0.079 0.000 2.387 33 D HA 0.123 4.794 4.640 0.051 0.000 0.251 33 D C 1.030 177.410 176.300 0.132 0.000 1.141 33 D CA -0.710 53.343 54.000 0.088 0.000 0.987 33 D CB 0.754 41.599 40.800 0.075 0.000 1.116 33 D HN 0.430 nan 8.370 nan 0.000 0.491 34 c N 0.315 119.000 118.600 0.142 0.000 2.401 34 c HA -0.176 4.424 4.570 0.051 0.000 0.276 34 c C 2.947 177.210 174.090 0.288 0.000 1.233 34 c CA 1.681 58.141 56.329 0.219 0.000 1.753 34 c CB -1.486 41.126 42.510 0.170 0.000 2.029 34 c HN 0.801 nan 8.230 nan 0.000 0.478 35 S N 1.700 117.518 115.700 0.197 0.000 2.382 35 S HA -0.078 4.422 4.470 0.051 0.000 0.228 35 S C 1.944 176.676 174.600 0.220 0.000 1.027 35 S CA 1.363 59.682 58.200 0.198 0.000 0.991 35 S CB -0.527 62.744 63.200 0.118 0.000 0.823 35 S HN 0.656 nan 8.310 nan 0.000 0.469 36 A N 1.933 124.860 122.820 0.177 0.000 1.897 36 A HA 0.257 4.608 4.320 0.051 0.000 0.215 36 A C 2.282 179.979 177.584 0.188 0.000 1.181 36 A CA 1.039 53.164 52.037 0.146 0.000 0.620 36 A CB -0.802 18.264 19.000 0.110 0.000 0.821 36 A HN 0.492 nan 8.150 nan 0.000 0.443 37 L N -1.316 120.070 121.223 0.273 0.000 2.042 37 L HA -0.227 4.144 4.340 0.051 0.000 0.210 37 L C 2.623 179.712 176.870 0.365 0.000 1.076 37 L CA 1.634 56.721 54.840 0.412 0.000 0.749 37 L CB -0.493 41.871 42.059 0.509 0.000 0.893 37 L HN 0.809 nan 8.230 nan 0.000 0.432 38 W N 1.661 123.008 121.300 0.078 0.000 2.358 38 W HA -0.230 4.456 4.660 0.042 0.000 0.303 38 W C 2.237 178.646 176.519 -0.184 0.000 1.208 38 W CA 1.568 58.651 57.345 -0.438 0.000 1.274 38 W CB -0.113 29.094 29.460 -0.422 0.000 1.138 38 W HN 0.119 nan 8.180 nan 0.000 0.515 39 K N 0.004 120.279 120.400 -0.207 0.000 2.063 39 K HA -0.205 4.145 4.320 0.051 0.000 0.208 39 K C 1.509 177.990 176.600 -0.199 0.000 1.048 39 K CA 1.985 58.142 56.287 -0.216 0.000 0.928 39 K CB -0.423 32.063 32.500 -0.024 0.000 0.713 39 K HN 0.017 nan 8.250 nan 0.000 0.442 40 D N 0.295 120.666 120.400 -0.048 0.000 2.117 40 D HA -0.152 4.519 4.640 0.051 0.000 0.198 40 D C 1.646 177.916 176.300 -0.051 0.000 0.982 40 D CA 0.860 54.885 54.000 0.043 0.000 0.828 40 D CB -0.244 40.715 40.800 0.266 0.000 0.967 40 D HN 0.085 nan 8.370 nan 0.000 0.464 41 F N 0.589 120.302 119.950 -0.396 0.000 2.113 41 F HA -0.158 4.403 4.527 0.056 0.000 0.297 41 F C 2.087 177.546 175.800 -0.570 0.000 1.103 41 F CA 0.927 58.508 58.000 -0.699 0.000 1.248 41 F CB -0.537 37.777 39.000 -1.144 0.000 0.999 41 F HN -0.137 nan 8.300 nan 0.000 0.475 42 F N 1.615 120.871 119.950 -1.157 0.000 2.171 42 F HA -0.163 4.393 4.527 0.048 0.000 0.300 42 F C 2.536 177.659 175.800 -1.129 0.000 1.090 42 F CA 2.157 59.287 58.000 -1.451 0.000 1.293 42 F CB -0.663 37.492 39.000 -1.409 0.000 1.013 42 F HN 0.029 nan 8.300 nan 0.000 0.486 43 K N 0.155 120.156 120.400 -0.665 0.000 2.148 43 K HA -0.102 4.249 4.320 0.051 0.000 0.204 43 K C 2.196 178.479 176.600 -0.528 0.000 1.050 43 K CA 0.998 56.977 56.287 -0.514 0.000 0.942 43 K CB -0.319 32.029 32.500 -0.253 0.000 0.724 43 K HN 0.265 nan 8.250 nan 0.000 0.446 44 A N 0.995 123.505 122.820 -0.517 0.000 1.908 44 A HA -0.158 4.193 4.320 0.051 0.000 0.218 44 A C 1.822 179.087 177.584 -0.532 0.000 1.181 44 A CA 1.786 53.515 52.037 -0.515 0.000 0.627 44 A CB -0.607 17.972 19.000 -0.702 0.000 0.818 44 A HN 0.628 nan 8.150 nan 0.000 0.445 45 F N -0.511 119.049 119.950 -0.650 0.000 2.727 45 F HA 0.323 4.879 4.527 0.047 0.000 0.302 45 F C 0.921 176.472 175.800 -0.416 0.000 1.107 45 F CA -0.119 57.618 58.000 -0.438 0.000 1.277 45 F CB -0.663 38.213 39.000 -0.206 0.000 1.079 45 F HN 0.081 nan 8.300 nan 0.000 0.594 46 S N 0.361 115.285 115.700 -1.292 0.000 2.579 46 S HA 0.226 4.726 4.470 0.051 0.000 0.275 46 S C 0.021 174.328 174.600 -0.488 0.000 1.345 46 S CA -0.211 57.298 58.200 -1.151 0.000 1.031 46 S CB -0.134 61.903 63.200 -1.938 0.000 0.892 46 S HN 0.372 nan 8.310 nan 0.000 0.529 47 F N -1.195 118.604 119.950 -0.252 0.000 3.084 47 F HA -0.174 4.383 4.527 0.050 0.000 0.286 47 F C 0.362 176.103 175.800 -0.099 0.000 0.855 47 F CA 1.118 59.039 58.000 -0.131 0.000 1.091 47 F CB -2.044 36.873 39.000 -0.137 0.000 1.177 47 F HN 0.640 nan 8.300 nan 0.000 0.542 48 K N -0.155 120.244 120.400 -0.002 0.000 2.464 48 K HA 0.318 4.669 4.320 0.051 0.000 0.253 48 K C -0.113 176.497 176.600 0.016 0.000 0.933 48 K CA -1.196 55.099 56.287 0.013 0.000 0.801 48 K CB 1.572 34.067 32.500 -0.008 0.000 1.271 48 K HN 0.004 nan 8.250 nan 0.000 0.430 49 N N 3.486 122.191 118.700 0.009 0.000 2.468 49 N HA 0.014 4.785 4.740 0.051 0.000 0.265 49 N C -1.605 173.892 175.510 -0.021 0.000 1.199 49 N CA -1.248 51.794 53.050 -0.012 0.000 0.928 49 N CB 0.859 39.333 38.487 -0.021 0.000 1.059 49 N HN 0.319 nan 8.380 nan 0.000 0.467 50 P HA -0.139 nan 4.420 nan 0.000 0.217 50 P C 1.048 178.272 177.300 -0.126 0.000 1.148 50 P CA 1.186 64.233 63.100 -0.089 0.000 0.834 50 P CB 0.007 31.515 31.700 -0.320 0.000 0.783 51 c N -0.343 118.159 118.600 -0.164 0.000 2.511 51 c HA 0.027 4.628 4.570 0.051 0.000 0.277 51 c C 1.735 175.817 174.090 -0.014 0.000 1.451 51 c CA 0.470 56.738 56.329 -0.102 0.000 1.735 51 c CB -1.699 40.745 42.510 -0.110 0.000 1.704 51 c HN 0.292 nan 8.230 nan 0.000 0.571 52 D N 0.309 120.711 120.400 0.004 0.000 2.369 52 D HA 0.183 4.853 4.640 0.051 0.000 0.211 52 D C 0.642 176.968 176.300 0.043 0.000 1.077 52 D CA 0.207 54.219 54.000 0.019 0.000 0.842 52 D CB 0.170 40.975 40.800 0.008 0.000 0.947 52 D HN 0.450 nan 8.370 nan 0.000 0.509 53 L N 1.489 122.760 121.223 0.080 0.000 2.464 53 L HA 0.170 4.541 4.340 0.051 0.000 0.264 53 L C 0.496 177.436 176.870 0.117 0.000 1.199 53 L CA -0.001 54.905 54.840 0.110 0.000 0.818 53 L CB 0.453 42.633 42.059 0.200 0.000 1.102 53 L HN -0.027 nan 8.230 nan 0.000 0.473 54 D N -0.106 120.361 120.400 0.112 0.000 2.752 54 D HA 0.237 4.907 4.640 0.051 0.000 0.313 54 D C 0.277 176.649 176.300 0.119 0.000 1.225 54 D CA -0.779 53.284 54.000 0.105 0.000 0.976 54 D CB 0.607 41.449 40.800 0.070 0.000 1.443 54 D HN 0.064 nan 8.370 nan 0.000 0.515 55 L N 0.221 121.501 121.223 0.095 0.000 2.261 55 L HA 0.148 4.519 4.340 0.051 0.000 0.216 55 L C 2.239 179.162 176.870 0.088 0.000 1.114 55 L CA 2.187 57.073 54.840 0.076 0.000 0.777 55 L CB -1.117 40.979 42.059 0.062 0.000 0.910 55 L HN 0.806 nan 8.230 nan 0.000 0.440 56 G N -2.689 106.160 108.800 0.082 0.000 2.939 56 G HA2 -0.047 3.944 3.960 0.051 0.000 0.210 56 G HA3 -0.047 3.944 3.960 0.051 0.000 0.210 56 G C 1.549 176.499 174.900 0.083 0.000 1.160 56 G CA 0.579 45.725 45.100 0.076 0.000 0.770 56 G HN 0.393 nan 8.290 nan 0.000 0.543 57 S N 0.365 116.113 115.700 0.080 0.000 2.359 57 S HA -0.144 4.356 4.470 0.051 0.000 0.224 57 S C 1.575 176.145 174.600 -0.049 0.000 1.035 57 S CA 1.002 59.186 58.200 -0.027 0.000 1.018 57 S CB -0.382 62.759 63.200 -0.098 0.000 0.876 57 S HN 0.522 nan 8.310 nan 0.000 0.448 58 Y N 1.273 121.713 120.300 0.235 0.000 2.468 58 Y HA 0.316 4.896 4.550 0.049 0.000 0.268 58 Y C 1.857 177.996 175.900 0.398 0.000 1.177 58 Y CA -0.464 57.855 58.100 0.366 0.000 1.265 58 Y CB -0.089 38.729 38.460 0.596 0.000 1.103 58 Y HN 0.114 nan 8.280 nan 0.000 0.522 59 K N 0.728 121.343 120.400 0.358 0.000 2.044 59 K HA -0.231 4.120 4.320 0.051 0.000 0.210 59 K C 0.998 177.735 176.600 0.229 0.000 1.049 59 K CA 2.261 58.708 56.287 0.267 0.000 0.927 59 K CB 0.010 32.593 32.500 0.139 0.000 0.713 59 K HN 0.254 nan 8.250 nan 0.000 0.443 60 D N -0.096 120.413 120.400 0.181 0.000 2.144 60 D HA -0.153 4.517 4.640 0.051 0.000 0.200 60 D C 1.626 178.012 176.300 0.142 0.000 0.978 60 D CA 0.771 54.849 54.000 0.129 0.000 0.833 60 D CB -0.333 40.520 40.800 0.089 0.000 0.961 60 D HN 0.212 nan 8.370 nan 0.000 0.470 61 F N 0.915 120.903 119.950 0.064 0.000 2.095 61 F HA -0.198 4.368 4.527 0.066 0.000 0.298 61 F C 1.925 177.632 175.800 -0.154 0.000 1.104 61 F CA 1.241 59.229 58.000 -0.021 0.000 1.232 61 F CB -0.583 38.439 39.000 0.035 0.000 0.987 61 F HN -0.171 nan 8.300 nan 0.000 0.475 62 F N 0.494 120.390 119.950 -0.090 0.000 2.293 62 F HA -0.128 4.429 4.527 0.051 0.000 0.300 62 F C 2.504 178.201 175.800 -0.172 0.000 1.086 62 F CA 1.672 59.519 58.000 -0.254 0.000 1.375 62 F CB -1.301 37.636 39.000 -0.104 0.000 1.045 62 F HN -0.082 nan 8.300 nan 0.000 0.516 63 T N -1.049 113.525 114.554 0.033 0.000 2.708 63 T HA -0.160 4.221 4.350 0.051 0.000 0.266 63 T C 2.227 176.903 174.700 -0.040 0.000 1.037 63 T CA 1.768 63.883 62.100 0.025 0.000 1.146 63 T CB -0.387 68.507 68.868 0.043 0.000 0.865 63 T HN 0.188 nan 8.240 nan 0.000 0.435 64 S N 1.542 117.184 115.700 -0.096 0.000 2.383 64 S HA 0.061 4.561 4.470 0.051 0.000 0.227 64 S C 2.398 176.893 174.600 -0.174 0.000 1.026 64 S CA 0.873 59.012 58.200 -0.102 0.000 0.981 64 S CB -0.331 62.831 63.200 -0.062 0.000 0.818 64 S HN 0.571 nan 8.310 nan 0.000 0.472 65 A N 0.524 123.120 122.820 -0.374 0.000 2.178 65 A HA 0.205 4.556 4.320 0.051 0.000 0.211 65 A C 1.093 178.562 177.584 -0.192 0.000 1.157 65 A CA 0.055 51.866 52.037 -0.377 0.000 0.780 65 A CB -0.196 18.334 19.000 -0.784 0.000 0.828 65 A HN 0.363 nan 8.150 nan 0.000 0.476 66 Q N 1.242 120.983 119.800 -0.099 0.000 2.274 66 Q HA 0.253 4.624 4.340 0.051 0.000 0.280 66 Q C -0.463 175.546 176.000 0.014 0.000 1.047 66 Q CA 0.841 56.653 55.803 0.015 0.000 0.907 66 Q CB 0.148 28.932 28.738 0.077 0.000 1.171 66 Q HN 0.604 nan 8.270 nan 0.000 0.381 67 Q N 2.364 122.184 119.800 0.034 0.000 2.266 67 Q HA 0.341 4.712 4.340 0.051 0.000 0.261 67 Q C -0.821 175.199 176.000 0.032 0.000 0.985 67 Q CA -0.770 55.051 55.803 0.031 0.000 0.873 67 Q CB 1.733 30.494 28.738 0.039 0.000 1.306 67 Q HN 0.594 nan 8.270 nan 0.000 0.447 68 Q N 1.335 121.148 119.800 0.021 0.000 2.337 68 Q HA 0.232 4.603 4.340 0.051 0.000 0.270 68 Q C -0.833 175.165 176.000 -0.003 0.000 1.002 68 Q CA 0.208 56.014 55.803 0.005 0.000 0.888 68 Q CB 0.596 29.337 28.738 0.004 0.000 1.222 68 Q HN 0.384 nan 8.270 nan 0.000 0.400 69 L N 4.158 125.361 121.223 -0.032 0.000 2.331 69 L HA 0.525 4.896 4.340 0.051 0.000 0.275 69 L C -1.970 174.876 176.870 -0.040 0.000 1.022 69 L CA -2.417 52.396 54.840 -0.045 0.000 0.812 69 L CB 0.924 42.908 42.059 -0.124 0.000 1.257 69 L HN 0.484 nan 8.230 nan 0.000 0.435 70 P HA 0.026 nan 4.420 nan 0.000 0.268 70 P C -0.823 176.461 177.300 -0.027 0.000 1.204 70 P CA -0.379 62.709 63.100 -0.020 0.000 0.768 70 P CB 0.810 32.504 31.700 -0.010 0.000 0.842 71 K N 3.205 123.591 120.400 -0.023 0.000 2.436 71 K HA -0.036 4.315 4.320 0.051 0.000 0.275 71 K C 0.747 177.338 176.600 -0.014 0.000 0.999 71 K CA 0.122 56.396 56.287 -0.021 0.000 0.980 71 K CB -0.234 32.257 32.500 -0.016 0.000 0.919 71 K HN 0.379 nan 8.250 nan 0.000 0.484 72 N N 2.379 121.077 118.700 -0.005 0.000 2.753 72 N HA -0.203 4.567 4.740 0.051 0.000 0.251 72 N C -0.649 174.890 175.510 0.047 0.000 1.097 72 N CA 1.475 54.535 53.050 0.017 0.000 0.786 72 N CB -0.724 37.765 38.487 0.004 0.000 1.137 72 N HN 0.689 nan 8.380 nan 0.000 0.566 73 K N -0.329 120.098 120.400 0.046 0.000 2.477 73 K HA 0.232 4.583 4.320 0.051 0.000 0.208 73 K C 0.052 176.748 176.600 0.160 0.000 1.117 73 K CA -0.072 56.280 56.287 0.108 0.000 1.039 73 K CB 1.458 33.971 32.500 0.021 0.000 0.937 73 K HN -0.099 nan 8.250 nan 0.000 0.570 74 V N 2.821 122.759 119.914 0.040 0.000 2.614 74 V HA 0.214 4.365 4.120 0.051 0.000 0.291 74 V C -0.011 176.056 176.094 -0.045 0.000 1.049 74 V CA 0.065 62.314 62.300 -0.084 0.000 1.038 74 V CB 1.133 32.780 31.823 -0.294 0.000 0.980 74 V HN 0.257 nan 8.190 nan 0.000 0.481 75 M N 5.299 124.847 119.600 -0.085 0.000 2.518 75 M HA 0.637 5.148 4.480 0.051 0.000 0.300 75 M C -2.125 174.092 176.300 -0.138 0.000 1.175 75 M CA -0.389 54.846 55.300 -0.108 0.000 0.890 75 M CB 2.190 34.648 32.600 -0.237 0.000 1.710 75 M HN 0.471 nan 8.290 nan 0.000 0.453 76 F N 3.186 123.249 119.950 0.189 0.000 2.538 76 F HA 0.787 5.347 4.527 0.055 0.000 0.325 76 F C -0.742 175.198 175.800 0.233 0.000 1.066 76 F CA -0.184 57.937 58.000 0.201 0.000 0.946 76 F CB 1.655 40.732 39.000 0.128 0.000 1.199 76 F HN 0.610 nan 8.300 nan 0.000 0.473 77 W N -0.002 121.491 121.300 0.322 0.000 3.107 77 W HA 0.769 5.457 4.660 0.046 0.000 0.331 77 W C -1.988 174.646 176.519 0.193 0.000 1.204 77 W CA -1.315 56.103 57.345 0.122 0.000 1.184 77 W CB 1.384 30.812 29.460 -0.053 0.000 1.421 77 W HN 0.354 nan 8.180 nan 0.000 0.544 78 S N 0.797 116.604 115.700 0.178 0.000 2.736 78 S HA 0.516 5.016 4.470 0.051 0.000 0.285 78 S C 0.494 175.218 174.600 0.207 0.000 1.163 78 S CA 0.106 58.379 58.200 0.121 0.000 1.025 78 S CB 1.139 64.402 63.200 0.105 0.000 1.030 78 S HN 1.492 nan 8.310 nan 0.000 0.486 79 G N 1.576 110.562 108.800 0.310 0.000 2.166 79 G HA2 -0.252 3.738 3.960 0.051 0.000 0.260 79 G HA3 -0.252 3.738 3.960 0.051 0.000 0.260 79 G C 0.366 175.405 174.900 0.231 0.000 0.986 79 G CA 0.561 45.809 45.100 0.245 0.000 0.683 79 G HN 1.642 nan 8.290 nan 0.000 0.527 80 V N -3.791 116.317 119.914 0.325 0.000 2.724 80 V HA 0.553 4.704 4.120 0.051 0.000 0.341 80 V C 1.256 177.356 176.094 0.010 0.000 1.254 80 V CA -0.080 62.309 62.300 0.147 0.000 1.261 80 V CB -0.558 31.309 31.823 0.073 0.000 1.445 80 V HN 0.319 nan 8.190 nan 0.000 0.652 81 Y N 2.148 122.307 120.300 -0.236 0.000 2.002 81 Y HA -0.277 4.303 4.550 0.050 0.000 0.268 81 Y C 2.143 177.888 175.900 -0.257 0.000 1.177 81 Y CA 2.823 60.541 58.100 -0.637 0.000 1.111 81 Y CB -0.001 38.075 38.460 -0.639 0.000 0.952 81 Y HN 0.448 nan 8.280 nan 0.000 0.491 82 D N -0.275 120.208 120.400 0.138 0.000 2.097 82 D HA -0.162 4.509 4.640 0.051 0.000 0.195 82 D C 1.978 178.285 176.300 0.012 0.000 0.989 82 D CA 1.827 55.892 54.000 0.107 0.000 0.827 82 D CB -0.351 40.498 40.800 0.083 0.000 0.966 82 D HN 0.484 nan 8.370 nan 0.000 0.456 83 E N 1.041 121.232 120.200 -0.015 0.000 2.077 83 E HA -0.071 4.310 4.350 0.051 0.000 0.193 83 E C 2.072 178.647 176.600 -0.040 0.000 0.989 83 E CA 1.168 57.555 56.400 -0.021 0.000 0.800 83 E CB -0.352 29.327 29.700 -0.035 0.000 0.746 83 E HN 0.247 nan 8.360 nan 0.000 0.452 84 A N 0.463 123.197 122.820 -0.143 0.000 1.902 84 A HA -0.210 4.141 4.320 0.051 0.000 0.217 84 A C 1.710 179.092 177.584 -0.336 0.000 1.181 84 A CA 1.813 53.716 52.037 -0.224 0.000 0.623 84 A CB -0.776 18.020 19.000 -0.340 0.000 0.818 84 A HN 0.299 nan 8.150 nan 0.000 0.443 85 H N -0.079 118.786 119.070 -0.342 0.000 2.395 85 H HA -0.051 4.534 4.556 0.049 0.000 0.299 85 H C 1.600 176.887 175.328 -0.069 0.000 1.070 85 H CA 1.437 57.323 56.048 -0.270 0.000 1.356 85 H CB 0.001 29.485 29.762 -0.464 0.000 1.401 85 H HN 0.429 nan 8.280 nan 0.000 0.524 86 D N -0.231 120.208 120.400 0.066 0.000 2.097 86 D HA -0.183 4.488 4.640 0.051 0.000 0.195 86 D C 1.879 178.266 176.300 0.145 0.000 0.989 86 D CA 0.992 55.050 54.000 0.097 0.000 0.827 86 D CB -0.438 40.416 40.800 0.089 0.000 0.966 86 D HN 0.332 nan 8.370 nan 0.000 0.456 87 Y N 1.858 122.161 120.300 0.005 0.000 2.145 87 Y HA -0.143 4.439 4.550 0.054 0.000 0.286 87 Y C 2.286 178.249 175.900 0.106 0.000 1.145 87 Y CA 1.210 59.340 58.100 0.051 0.000 1.148 87 Y CB -0.712 37.772 38.460 0.039 0.000 0.981 87 Y HN -0.063 nan 8.280 nan 0.000 0.507 88 A N 0.166 123.016 122.820 0.049 0.000 1.978 88 A HA -0.254 4.096 4.320 0.051 0.000 0.220 88 A C 1.317 178.905 177.584 0.006 0.000 1.170 88 A CA 1.383 53.442 52.037 0.037 0.000 0.636 88 A CB -0.892 18.096 19.000 -0.020 0.000 0.810 88 A HN 0.714 nan 8.150 nan 0.000 0.448 89 N N -1.039 117.680 118.700 0.031 0.000 2.708 89 N HA -0.173 4.598 4.740 0.051 0.000 0.255 89 N C -0.419 175.128 175.510 0.061 0.000 1.046 89 N CA 0.563 53.635 53.050 0.036 0.000 0.715 89 N CB -1.392 37.092 38.487 -0.006 0.000 0.895 89 N HN 0.515 nan 8.380 nan 0.000 0.545 90 T N -0.746 113.880 114.554 0.120 0.000 3.795 90 T HA -0.165 4.216 4.350 0.051 0.000 0.370 90 T C 1.289 176.148 174.700 0.265 0.000 0.761 90 T CA 1.831 64.052 62.100 0.203 0.000 1.923 90 T CB -1.889 67.025 68.868 0.077 0.000 1.795 90 T HN 1.296 nan 8.240 nan 0.000 0.762 91 G N 0.245 109.182 108.800 0.229 0.000 2.205 91 G HA2 -0.383 3.608 3.960 0.051 0.000 0.261 91 G HA3 -0.383 3.608 3.960 0.051 0.000 0.261 91 G C 0.955 175.905 174.900 0.083 0.000 0.980 91 G CA 0.776 45.995 45.100 0.199 0.000 0.632 91 G HN 0.653 nan 8.290 nan 0.000 0.533 92 R N 0.120 120.639 120.500 0.032 0.000 2.073 92 R HA 0.134 4.505 4.340 0.051 0.000 0.229 92 R C 2.464 178.700 176.300 -0.108 0.000 1.120 92 R CA 1.503 57.583 56.100 -0.032 0.000 0.967 92 R CB -0.150 30.128 30.300 -0.037 0.000 0.862 92 R HN 0.451 nan 8.270 nan 0.000 0.436 93 K N -1.026 119.277 120.400 -0.162 0.000 2.172 93 K HA 0.064 4.415 4.320 0.051 0.000 0.203 93 K C -0.288 176.011 176.600 -0.503 0.000 1.040 93 K CA 0.691 56.753 56.287 -0.375 0.000 0.974 93 K CB 0.460 32.674 32.500 -0.475 0.000 0.857 93 K HN -0.074 nan 8.250 nan 0.000 0.464 94 Y N -0.206 120.006 120.300 -0.147 0.000 2.634 94 Y HA 0.378 4.957 4.550 0.048 0.000 0.340 94 Y C -0.306 175.567 175.900 -0.045 0.000 1.058 94 Y CA -1.358 56.683 58.100 -0.098 0.000 1.081 94 Y CB 1.288 39.681 38.460 -0.112 0.000 1.295 94 Y HN -0.175 nan 8.280 nan 0.000 0.487 95 I N 1.650 122.332 120.570 0.187 0.000 2.392 95 I HA 0.377 4.578 4.170 0.051 0.000 0.295 95 I C 0.207 176.415 176.117 0.152 0.000 0.985 95 I CA -0.488 60.891 61.300 0.132 0.000 1.221 95 I CB 1.212 39.278 38.000 0.110 0.000 1.366 95 I HN 0.748 nan 8.210 nan 0.000 0.467 96 T N 2.511 117.136 114.554 0.118 0.000 2.926 96 T HA 0.397 4.778 4.350 0.051 0.000 0.289 96 T C 0.829 175.552 174.700 0.038 0.000 1.054 96 T CA -0.707 61.444 62.100 0.085 0.000 1.015 96 T CB 1.727 70.551 68.868 -0.073 0.000 1.167 96 T HN 0.304 nan 8.240 nan 0.000 0.526 97 L N 0.851 121.928 121.223 -0.243 0.000 2.079 97 L HA 0.026 4.397 4.340 0.051 0.000 0.210 97 L C 2.181 179.095 176.870 0.073 0.000 1.081 97 L CA 1.975 56.574 54.840 -0.401 0.000 0.752 97 L CB -1.184 40.628 42.059 -0.412 0.000 0.896 97 L HN 0.795 nan 8.230 nan 0.000 0.433 98 E N -0.290 120.036 120.200 0.210 0.000 2.409 98 E HA -0.143 4.238 4.350 0.051 0.000 0.198 98 E C 1.590 178.349 176.600 0.265 0.000 1.024 98 E CA 0.985 57.548 56.400 0.272 0.000 0.861 98 E CB -0.322 29.519 29.700 0.235 0.000 0.788 98 E HN 0.575 nan 8.360 nan 0.000 0.521 99 D N 0.022 120.510 120.400 0.146 0.000 2.354 99 D HA -0.025 4.646 4.640 0.051 0.000 0.209 99 D C 0.602 176.779 176.300 -0.205 0.000 1.015 99 D CA 0.566 54.505 54.000 -0.101 0.000 0.867 99 D CB 0.039 40.701 40.800 -0.230 0.000 0.933 99 D HN 0.242 nan 8.370 nan 0.000 0.520 100 T N -0.863 113.705 114.554 0.023 0.000 2.868 100 T HA 0.113 4.493 4.350 0.051 0.000 0.292 100 T C 1.435 176.107 174.700 -0.047 0.000 1.028 100 T CA -0.748 61.373 62.100 0.036 0.000 1.059 100 T CB 1.726 70.668 68.868 0.122 0.000 0.991 100 T HN -0.187 nan 8.240 nan 0.000 0.531 101 L N 2.350 123.393 121.223 -0.300 0.000 1.971 101 L HA 0.036 4.407 4.340 0.051 0.000 0.215 101 L C -0.545 176.173 176.870 -0.253 0.000 1.072 101 L CA 2.099 56.539 54.840 -0.666 0.000 0.758 101 L CB -1.542 40.142 42.059 -0.625 0.000 0.889 101 L HN 0.631 nan 8.230 nan 0.000 0.433 102 P HA -0.098 nan 4.420 nan 0.000 0.217 102 P C 1.644 179.095 177.300 0.251 0.000 1.150 102 P CA 1.981 65.129 63.100 0.081 0.000 0.832 102 P CB -0.377 31.353 31.700 0.049 0.000 0.787 103 G N -0.890 108.085 108.800 0.292 0.000 2.402 103 G HA2 -0.287 3.704 3.960 0.051 0.000 0.216 103 G HA3 -0.287 3.704 3.960 0.051 0.000 0.216 103 G C 1.652 176.798 174.900 0.410 0.000 1.162 103 G CA 0.477 45.861 45.100 0.474 0.000 0.777 103 G HN 0.209 nan 8.290 nan 0.000 0.539 104 Y N 0.976 121.372 120.300 0.158 0.000 2.181 104 Y HA -0.061 4.530 4.550 0.069 0.000 0.288 104 Y C 2.905 178.853 175.900 0.080 0.000 1.146 104 Y CA 1.832 60.033 58.100 0.168 0.000 1.164 104 Y CB -0.088 38.533 38.460 0.269 0.000 0.982 104 Y HN 0.129 nan 8.280 nan 0.000 0.515 105 M N -0.972 118.711 119.600 0.138 0.000 2.132 105 M HA -0.194 4.317 4.480 0.051 0.000 0.263 105 M C 1.344 177.565 176.300 -0.132 0.000 1.065 105 M CA 1.225 56.447 55.300 -0.130 0.000 1.122 105 M CB -0.199 32.085 32.600 -0.526 0.000 1.365 105 M HN 0.226 nan 8.290 nan 0.000 0.411 106 L N -0.496 120.727 121.223 0.001 0.000 2.585 106 L HA 0.131 4.501 4.340 0.051 0.000 0.226 106 L C 0.541 177.640 176.870 0.382 0.000 1.113 106 L CA 0.216 55.099 54.840 0.072 0.000 0.876 106 L CB -1.672 40.299 42.059 -0.146 0.000 1.072 106 L HN 0.240 nan 8.230 nan 0.000 0.468 107 N N 0.786 119.707 118.700 0.369 0.000 2.359 107 N HA -0.124 4.647 4.740 0.051 0.000 0.261 107 N C 0.991 176.591 175.510 0.149 0.000 1.267 107 N CA 0.950 54.176 53.050 0.293 0.000 0.864 107 N CB 0.428 39.003 38.487 0.147 0.000 1.063 107 N HN 0.119 nan 8.380 nan 0.000 0.474 108 S N -0.109 115.661 115.700 0.117 0.000 2.929 108 S HA -0.203 4.298 4.470 0.051 0.000 0.271 108 S C 0.181 174.852 174.600 0.118 0.000 1.295 108 S CA 0.633 58.858 58.200 0.042 0.000 1.277 108 S CB -1.544 61.638 63.200 -0.030 0.000 1.557 108 S HN 0.549 nan 8.310 nan 0.000 0.666 109 L N 1.119 122.492 121.223 0.250 0.000 2.439 109 L HA 0.633 5.004 4.340 0.051 0.000 0.259 109 L C 0.286 177.366 176.870 0.351 0.000 1.129 109 L CA -0.633 54.390 54.840 0.306 0.000 0.803 109 L CB 0.935 43.197 42.059 0.338 0.000 1.161 109 L HN 0.023 nan 8.230 nan 0.000 0.462 110 V N 0.470 120.577 119.914 0.322 0.000 2.588 110 V HA 0.522 4.673 4.120 0.051 0.000 0.304 110 V C -1.053 175.230 176.094 0.315 0.000 1.042 110 V CA -0.439 61.946 62.300 0.143 0.000 0.877 110 V CB 1.582 33.447 31.823 0.070 0.000 0.996 110 V HN 0.890 nan 8.190 nan 0.000 0.425 111 W N 4.133 125.428 121.300 -0.009 0.000 3.005 111 W HA 0.803 5.498 4.660 0.057 0.000 0.343 111 W C -1.262 175.233 176.519 -0.041 0.000 1.243 111 W CA -1.154 56.188 57.345 -0.004 0.000 1.186 111 W CB 1.070 30.478 29.460 -0.087 0.000 1.453 111 W HN 0.885 nan 8.180 nan 0.000 0.575 112 c N 0.847 119.563 118.600 0.193 0.000 3.247 112 c HA 0.907 5.508 4.570 0.051 0.000 0.375 112 c C 0.349 174.693 174.090 0.422 0.000 1.102 112 c CA -0.058 56.388 56.329 0.196 0.000 1.227 112 c CB 1.149 43.761 42.510 0.170 0.000 1.586 112 c HN 1.474 nan 8.230 nan 0.000 0.544 113 G N 1.370 110.433 108.800 0.437 0.000 2.522 113 G HA2 0.742 4.732 3.960 0.051 0.000 0.304 113 G HA3 0.742 4.732 3.960 0.051 0.000 0.304 113 G C -0.974 173.993 174.900 0.112 0.000 1.210 113 G CA -0.285 45.002 45.100 0.313 0.000 0.960 113 G HN 1.283 nan 8.290 nan 0.000 0.497 114 Q N -1.753 118.043 119.800 -0.007 0.000 2.522 114 Q HA 0.419 4.790 4.340 0.051 0.000 0.285 114 Q C 0.121 176.099 176.000 -0.036 0.000 0.982 114 Q CA -1.031 54.764 55.803 -0.013 0.000 0.805 114 Q CB 1.878 30.612 28.738 -0.006 0.000 1.457 114 Q HN 0.410 nan 8.270 nan 0.000 0.394 115 R N -0.022 120.503 120.500 0.042 0.000 2.153 115 R HA 0.184 4.555 4.340 0.051 0.000 0.218 115 R C 0.518 176.950 176.300 0.220 0.000 1.072 115 R CA 1.074 57.258 56.100 0.141 0.000 0.990 115 R CB 0.126 30.482 30.300 0.094 0.000 0.889 115 R HN 0.627 nan 8.270 nan 0.000 0.452 116 A N 1.696 124.590 122.820 0.123 0.000 2.322 116 A HA 0.193 4.543 4.320 0.051 0.000 0.269 116 A C -0.221 177.466 177.584 0.171 0.000 1.094 116 A CA -0.615 51.510 52.037 0.146 0.000 0.807 116 A CB 0.283 19.329 19.000 0.077 0.000 1.047 116 A HN 0.223 nan 8.150 nan 0.000 0.487 117 N N 1.979 120.833 118.700 0.257 0.000 2.395 117 N HA 0.096 4.866 4.740 0.051 0.000 0.246 117 N C -1.905 173.680 175.510 0.125 0.000 1.246 117 N CA -0.392 52.829 53.050 0.285 0.000 0.879 117 N CB 0.508 39.145 38.487 0.252 0.000 1.098 117 N HN 0.468 nan 8.380 nan 0.000 0.444 118 P HA 0.123 nan 4.420 nan 0.000 0.249 118 P C 0.546 177.870 177.300 0.040 0.000 1.544 118 P CA 0.173 63.423 63.100 0.251 0.000 0.932 118 P CB 0.035 31.921 31.700 0.311 0.000 1.524 119 G N 0.226 108.762 108.800 -0.440 0.000 2.176 119 G HA2 -0.243 3.747 3.960 0.051 0.000 0.253 119 G HA3 -0.243 3.747 3.960 0.051 0.000 0.253 119 G C -0.196 174.483 174.900 -0.368 0.000 0.979 119 G CA 0.177 44.502 45.100 -1.292 0.000 0.641 119 G HN 0.530 nan 8.290 nan 0.000 0.530 120 F N -0.892 118.932 119.950 -0.209 0.000 2.654 120 F HA 0.747 5.307 4.527 0.055 0.000 0.308 120 F C -1.221 174.639 175.800 0.101 0.000 1.108 120 F CA -2.818 55.212 58.000 0.050 0.000 0.957 120 F CB 0.864 40.056 39.000 0.321 0.000 1.309 120 F HN -0.033 nan 8.300 nan 0.000 0.446 121 N N 1.825 120.518 118.700 -0.012 0.000 2.425 121 N HA 0.214 4.984 4.740 0.051 0.000 0.268 121 N C -0.343 175.062 175.510 -0.175 0.000 0.991 121 N CA -0.042 52.921 53.050 -0.146 0.000 0.931 121 N CB 1.497 39.973 38.487 -0.017 0.000 1.130 121 N HN 0.945 nan 8.380 nan 0.000 0.493 122 E N 1.783 121.801 120.200 -0.302 0.000 2.476 122 E HA 0.101 4.482 4.350 0.051 0.000 0.196 122 E C 0.514 177.086 176.600 -0.045 0.000 1.029 122 E CA 0.151 56.457 56.400 -0.157 0.000 0.896 122 E CB 0.660 30.224 29.700 -0.227 0.000 1.012 122 E HN 0.475 nan 8.360 nan 0.000 0.475 123 K N -0.239 120.134 120.400 -0.045 0.000 2.344 123 K HA 0.191 4.541 4.320 0.051 0.000 0.200 123 K C 0.381 176.984 176.600 0.006 0.000 1.132 123 K CA 0.316 56.594 56.287 -0.014 0.000 0.935 123 K CB 1.409 33.894 32.500 -0.025 0.000 1.089 123 K HN -0.062 nan 8.250 nan 0.000 0.496 124 V N 0.667 120.585 119.914 0.007 0.000 3.012 124 V HA 0.417 4.567 4.120 0.051 0.000 0.307 124 V C -1.812 174.300 176.094 0.029 0.000 1.166 124 V CA -0.704 61.607 62.300 0.019 0.000 0.974 124 V CB 2.091 33.919 31.823 0.008 0.000 1.040 124 V HN 0.288 nan 8.190 nan 0.000 0.428 125 c N 5.314 123.938 118.600 0.041 0.000 2.797 125 c HA 0.675 5.275 4.570 0.051 0.000 0.306 125 c C -2.711 171.400 174.090 0.036 0.000 1.207 125 c CA -0.966 55.394 56.329 0.052 0.000 1.507 125 c CB 2.157 44.722 42.510 0.092 0.000 2.028 125 c HN 0.798 nan 8.230 nan 0.000 0.475 126 P HA 0.142 nan 4.420 nan 0.000 0.275 126 P C -0.637 176.664 177.300 0.001 0.000 1.227 126 P CA 0.039 63.116 63.100 -0.039 0.000 0.781 126 P CB 0.471 32.099 31.700 -0.120 0.000 0.906 127 D N 1.896 122.309 120.400 0.022 0.000 2.455 127 D HA -0.034 4.637 4.640 0.051 0.000 0.241 127 D C 0.462 176.813 176.300 0.084 0.000 1.138 127 D CA 0.220 54.271 54.000 0.086 0.000 0.877 127 D CB 0.401 41.234 40.800 0.054 0.000 1.187 127 D HN 0.212 nan 8.370 nan 0.000 0.451 128 F N 2.843 122.789 119.950 -0.007 0.000 2.325 128 F HA -0.082 4.477 4.527 0.053 0.000 0.299 128 F C 2.372 178.184 175.800 0.020 0.000 1.090 128 F CA 0.775 58.777 58.000 0.004 0.000 1.392 128 F CB -0.121 38.882 39.000 0.006 0.000 1.053 128 F HN 0.537 nan 8.300 nan 0.000 0.521 129 K N -0.010 120.492 120.400 0.169 0.000 2.173 129 K HA -0.278 4.073 4.320 0.051 0.000 0.207 129 K C 1.888 178.523 176.600 0.058 0.000 1.046 129 K CA 2.015 58.367 56.287 0.108 0.000 0.929 129 K CB -1.432 31.114 32.500 0.077 0.000 0.720 129 K HN 0.369 nan 8.250 nan 0.000 0.453 130 T N -0.733 113.831 114.554 0.016 0.000 2.759 130 T HA -0.113 4.267 4.350 0.051 0.000 0.269 130 T C 1.357 176.040 174.700 -0.029 0.000 1.042 130 T CA 0.953 63.042 62.100 -0.019 0.000 1.140 130 T CB -0.840 67.996 68.868 -0.053 0.000 0.864 130 T HN 0.353 nan 8.240 nan 0.000 0.455 131 c N 3.593 122.162 118.600 -0.052 0.000 2.649 131 c HA 0.466 5.066 4.570 0.051 0.000 0.377 131 c C -1.726 172.385 174.090 0.035 0.000 1.321 131 c CA -1.577 54.727 56.329 -0.040 0.000 2.368 131 c CB 0.485 42.936 42.510 -0.098 0.000 2.597 131 c HN 0.475 nan 8.230 nan 0.000 0.678 132 P HA 0.047 nan 4.420 nan 0.000 0.272 132 P C 0.744 178.100 177.300 0.093 0.000 1.223 132 P CA 0.236 63.369 63.100 0.054 0.000 0.784 132 P CB 0.547 32.271 31.700 0.041 0.000 0.923 133 V N 2.422 122.386 119.914 0.084 0.000 2.380 133 V HA -0.283 3.868 4.120 0.051 0.000 0.251 133 V C 2.448 178.613 176.094 0.119 0.000 1.063 133 V CA 2.507 64.867 62.300 0.100 0.000 1.055 133 V CB -1.059 30.801 31.823 0.062 0.000 0.657 133 V HN 0.649 nan 8.190 nan 0.000 0.455 134 Q N 0.417 120.278 119.800 0.101 0.000 2.226 134 Q HA -0.114 4.257 4.340 0.051 0.000 0.204 134 Q C 2.097 178.185 176.000 0.146 0.000 0.975 134 Q CA 2.117 57.988 55.803 0.113 0.000 0.866 134 Q CB -0.754 28.036 28.738 0.086 0.000 0.915 134 Q HN 0.672 nan 8.270 nan 0.000 0.440 135 A N 1.704 124.622 122.820 0.164 0.000 1.935 135 A HA -0.012 4.339 4.320 0.051 0.000 0.214 135 A C 2.230 180.032 177.584 0.362 0.000 1.178 135 A CA 0.633 52.809 52.037 0.231 0.000 0.640 135 A CB -0.222 18.884 19.000 0.177 0.000 0.825 135 A HN 0.307 nan 8.150 nan 0.000 0.447 136 R N 0.017 120.732 120.500 0.357 0.000 2.115 136 R HA -0.068 4.302 4.340 0.051 0.000 0.230 136 R C 0.926 177.359 176.300 0.221 0.000 1.111 136 R CA 1.442 57.781 56.100 0.399 0.000 0.976 136 R CB -0.150 30.349 30.300 0.333 0.000 0.870 136 R HN 0.602 nan 8.270 nan 0.000 0.445 137 E N 0.036 120.364 120.200 0.212 0.000 2.465 137 E HA 0.047 4.427 4.350 0.051 0.000 0.195 137 E C 1.196 177.859 176.600 0.104 0.000 1.028 137 E CA -0.199 56.311 56.400 0.183 0.000 0.899 137 E CB 0.640 30.380 29.700 0.068 0.000 1.032 137 E HN 0.089 nan 8.360 nan 0.000 0.468 138 S N 0.677 116.487 115.700 0.184 0.000 2.369 138 S HA -0.245 4.255 4.470 0.051 0.000 0.225 138 S C 1.643 176.375 174.600 0.219 0.000 1.043 138 S CA 1.467 59.809 58.200 0.237 0.000 1.074 138 S CB -0.165 63.272 63.200 0.396 0.000 0.962 138 S HN 0.458 nan 8.310 nan 0.000 0.433 139 F N 0.058 120.020 119.950 0.020 0.000 2.074 139 F HA 0.066 4.621 4.527 0.046 0.000 0.293 139 F C 1.823 177.417 175.800 -0.344 0.000 1.116 139 F CA 1.625 59.399 58.000 -0.377 0.000 1.212 139 F CB -0.651 37.927 39.000 -0.704 0.000 0.998 139 F HN 0.315 nan 8.300 nan 0.000 0.471 140 W N 0.408 121.779 121.300 0.118 0.000 2.519 140 W HA 0.083 4.773 4.660 0.049 0.000 0.266 140 W C 2.545 179.046 176.519 -0.030 0.000 1.253 140 W CA 0.942 58.318 57.345 0.051 0.000 1.274 140 W CB -0.953 28.638 29.460 0.218 0.000 1.114 140 W HN 0.155 nan 8.180 nan 0.000 0.596 141 G N 0.073 108.849 108.800 -0.040 0.000 2.394 141 G HA2 -0.267 3.724 3.960 0.051 0.000 0.215 141 G HA3 -0.267 3.724 3.960 0.051 0.000 0.215 141 G C 1.391 175.820 174.900 -0.786 0.000 1.165 141 G CA 1.162 45.736 45.100 -0.877 0.000 0.784 141 G HN 0.113 nan 8.290 nan 0.000 0.535 142 M N 1.544 120.795 119.600 -0.581 0.000 2.175 142 M HA 0.293 4.804 4.480 0.051 0.000 0.264 142 M C 2.616 178.349 176.300 -0.944 0.000 1.063 142 M CA 1.325 56.287 55.300 -0.563 0.000 1.119 142 M CB -0.410 31.983 32.600 -0.344 0.000 1.377 142 M HN 0.216 nan 8.290 nan 0.000 0.415 143 A N -0.989 121.019 122.820 -1.355 0.000 1.883 143 A HA -0.174 4.177 4.320 0.051 0.000 0.217 143 A C 2.270 179.605 177.584 -0.416 0.000 1.186 143 A CA 2.400 53.617 52.037 -1.366 0.000 0.624 143 A CB -1.219 17.278 19.000 -0.838 0.000 0.822 143 A HN 0.569 nan 8.150 nan 0.000 0.444 144 S N 0.119 115.731 115.700 -0.147 0.000 2.368 144 S HA -0.112 4.388 4.470 0.051 0.000 0.224 144 S C 2.298 177.020 174.600 0.204 0.000 1.029 144 S CA 1.446 59.741 58.200 0.158 0.000 0.988 144 S CB -0.336 63.060 63.200 0.328 0.000 0.838 144 S HN 0.659 nan 8.310 nan 0.000 0.462 145 S N 1.276 116.996 115.700 0.033 0.000 2.368 145 S HA -0.101 4.400 4.470 0.051 0.000 0.225 145 S C 2.132 176.791 174.600 0.097 0.000 1.030 145 S CA 1.227 59.472 58.200 0.075 0.000 0.999 145 S CB -0.495 62.702 63.200 -0.004 0.000 0.844 145 S HN 0.529 nan 8.310 nan 0.000 0.459 146 S N 0.175 115.875 115.700 0.000 0.000 2.355 146 S HA -0.138 4.362 4.470 0.051 0.000 0.222 146 S C 1.716 176.445 174.600 0.215 0.000 1.031 146 S CA 1.145 59.394 58.200 0.081 0.000 0.993 146 S CB -0.528 62.682 63.200 0.015 0.000 0.859 146 S HN 0.610 nan 8.310 nan 0.000 0.453 147 Y N 2.103 122.445 120.300 0.070 0.000 2.114 147 Y HA -0.069 4.506 4.550 0.042 0.000 0.284 147 Y C 2.441 178.447 175.900 0.178 0.000 1.143 147 Y CA 1.586 59.746 58.100 0.100 0.000 1.135 147 Y CB -1.033 37.472 38.460 0.075 0.000 0.980 147 Y HN 0.295 nan 8.280 nan 0.000 0.499 148 A N -0.426 122.659 122.820 0.442 0.000 1.917 148 A HA -0.334 4.017 4.320 0.051 0.000 0.219 148 A C 2.073 179.783 177.584 0.210 0.000 1.182 148 A CA 2.200 54.500 52.037 0.440 0.000 0.633 148 A CB -1.489 17.729 19.000 0.362 0.000 0.819 148 A HN 0.789 nan 8.150 nan 0.000 0.448 149 H N -0.250 118.879 119.070 0.099 0.000 2.456 149 H HA 0.013 4.597 4.556 0.047 0.000 0.296 149 H C 1.778 177.124 175.328 0.031 0.000 1.079 149 H CA 1.716 57.798 56.048 0.057 0.000 1.322 149 H CB -0.058 29.735 29.762 0.052 0.000 1.388 149 H HN 0.380 nan 8.280 nan 0.000 0.538 150 S N -0.133 115.543 115.700 -0.040 0.000 2.593 150 S HA 0.314 4.814 4.470 0.051 0.000 0.217 150 S C 0.718 175.233 174.600 -0.143 0.000 0.966 150 S CA 0.186 58.320 58.200 -0.110 0.000 0.914 150 S CB -0.063 63.117 63.200 -0.033 0.000 0.776 150 S HN 0.630 nan 8.310 nan 0.000 0.523 151 A N 1.989 124.730 122.820 -0.132 0.000 2.477 151 A HA 0.363 4.714 4.320 0.051 0.000 0.246 151 A C 0.213 177.743 177.584 -0.089 0.000 1.078 151 A CA 0.167 52.133 52.037 -0.119 0.000 0.770 151 A CB 0.247 19.234 19.000 -0.022 0.000 1.011 151 A HN 0.417 nan 8.150 nan 0.000 0.494 152 E N 0.808 120.962 120.200 -0.075 0.000 2.340 152 E HA 0.566 4.946 4.350 0.051 0.000 0.273 152 E C 0.421 176.999 176.600 -0.036 0.000 0.891 152 E CA -0.184 56.185 56.400 -0.053 0.000 0.757 152 E CB 2.004 31.676 29.700 -0.047 0.000 1.231 152 E HN 1.482 nan 8.360 nan 0.000 0.439 153 G N 2.272 111.057 108.800 -0.025 0.000 2.498 153 G HA2 -0.267 3.724 3.960 0.051 0.000 0.245 153 G HA3 -0.267 3.724 3.960 0.051 0.000 0.245 153 G C -0.673 174.215 174.900 -0.019 0.000 1.204 153 G CA -0.432 44.662 45.100 -0.012 0.000 0.933 153 G HN 0.566 nan 8.290 nan 0.000 0.574 154 E N 0.432 120.632 120.200 0.001 0.000 2.259 154 E HA 0.455 4.836 4.350 0.051 0.000 0.281 154 E C 0.479 177.096 176.600 0.029 0.000 1.027 154 E CA -0.142 56.263 56.400 0.008 0.000 0.838 154 E CB 1.936 31.654 29.700 0.029 0.000 1.066 154 E HN 1.026 nan 8.360 nan 0.000 0.401 155 V N 0.327 120.258 119.914 0.027 0.000 2.732 155 V HA 0.610 4.761 4.120 0.051 0.000 0.310 155 V C -0.095 176.065 176.094 0.110 0.000 1.053 155 V CA -0.625 61.738 62.300 0.106 0.000 0.957 155 V CB 1.908 33.853 31.823 0.204 0.000 1.018 155 V HN 0.535 nan 8.190 nan 0.000 0.452 156 T N 3.788 118.415 114.554 0.122 0.000 2.885 156 T HA 0.589 4.970 4.350 0.051 0.000 0.285 156 T C -1.507 173.280 174.700 0.145 0.000 1.019 156 T CA -0.085 62.043 62.100 0.047 0.000 1.010 156 T CB 1.303 70.086 68.868 -0.142 0.000 1.022 156 T HN 0.821 nan 8.240 nan 0.000 0.466 157 Y N 3.004 123.240 120.300 -0.106 0.000 2.329 157 Y HA 0.578 5.159 4.550 0.051 0.000 0.328 157 Y C -0.936 174.884 175.900 -0.134 0.000 0.992 157 Y CA -1.789 56.212 58.100 -0.164 0.000 1.151 157 Y CB 1.302 39.509 38.460 -0.423 0.000 1.150 157 Y HN 0.622 nan 8.280 nan 0.000 0.450 158 M N 8.346 127.849 119.600 -0.162 0.000 2.180 158 M HA 0.638 5.148 4.480 0.051 0.000 0.350 158 M C -1.300 174.772 176.300 -0.380 0.000 1.125 158 M CA -0.776 54.387 55.300 -0.229 0.000 1.031 158 M CB 0.459 33.007 32.600 -0.088 0.000 1.623 158 M HN 0.530 nan 8.290 nan 0.000 0.451 159 V N 1.193 120.864 119.914 -0.406 0.000 3.074 159 V HA 0.604 4.754 4.120 0.051 0.000 0.314 159 V C -0.858 175.141 176.094 -0.158 0.000 1.117 159 V CA -0.958 61.132 62.300 -0.350 0.000 1.014 159 V CB 1.931 33.486 31.823 -0.447 0.000 1.057 159 V HN 0.748 nan 8.190 nan 0.000 0.438 160 D N 1.946 122.303 120.400 -0.073 0.000 2.339 160 D HA 0.439 5.110 4.640 0.051 0.000 0.241 160 D C 0.824 177.130 176.300 0.009 0.000 1.183 160 D CA 0.485 54.478 54.000 -0.011 0.000 0.859 160 D CB 1.356 42.174 40.800 0.030 0.000 1.067 160 D HN 0.973 nan 8.370 nan 0.000 0.484 161 G N 2.005 110.826 108.800 0.034 0.000 3.434 161 G HA2 0.034 4.025 3.960 0.051 0.000 0.258 161 G HA3 0.034 4.025 3.960 0.051 0.000 0.258 161 G C 0.630 175.648 174.900 0.197 0.000 1.128 161 G CA -0.308 44.865 45.100 0.122 0.000 0.792 161 G HN 0.373 nan 8.290 nan 0.000 0.539 162 S N 0.344 116.121 115.700 0.128 0.000 2.754 162 S HA 0.211 4.712 4.470 0.051 0.000 0.247 162 S C 0.032 174.659 174.600 0.045 0.000 1.031 162 S CA -0.559 57.689 58.200 0.081 0.000 1.014 162 S CB 0.190 63.438 63.200 0.080 0.000 0.918 162 S HN 0.296 nan 8.310 nan 0.000 0.519 163 N N 2.967 121.694 118.700 0.046 0.000 2.511 163 N HA 0.285 5.056 4.740 0.051 0.000 0.249 163 N C -2.157 173.371 175.510 0.031 0.000 0.971 163 N CA -1.834 51.238 53.050 0.036 0.000 0.938 163 N CB 1.840 40.351 38.487 0.039 0.000 1.131 163 N HN 0.012 nan 8.380 nan 0.000 0.505 164 P HA 0.022 nan 4.420 nan 0.000 0.237 164 P C 0.234 177.546 177.300 0.020 0.000 1.178 164 P CA 0.799 63.910 63.100 0.019 0.000 0.766 164 P CB 0.608 32.315 31.700 0.012 0.000 0.876 165 K N -0.659 119.754 120.400 0.022 0.000 2.355 165 K HA 0.222 4.572 4.320 0.051 0.000 0.198 165 K C 0.010 176.624 176.600 0.023 0.000 1.039 165 K CA 0.203 56.503 56.287 0.020 0.000 1.075 165 K CB 1.047 33.559 32.500 0.020 0.000 0.870 165 K HN -0.044 nan 8.250 nan 0.000 0.540 166 V N 3.230 123.160 119.914 0.027 0.000 2.445 166 V HA 0.213 4.364 4.120 0.051 0.000 0.283 166 V C -2.627 173.486 176.094 0.031 0.000 1.014 166 V CA -2.146 60.171 62.300 0.028 0.000 0.852 166 V CB 1.233 33.078 31.823 0.037 0.000 1.021 166 V HN -0.015 nan 8.190 nan 0.000 0.435 167 P HA 0.041 nan 4.420 nan 0.000 0.264 167 P C 1.007 178.339 177.300 0.053 0.000 1.179 167 P CA 0.473 63.597 63.100 0.041 0.000 0.763 167 P CB 0.833 32.551 31.700 0.031 0.000 0.806 168 A N 2.910 125.776 122.820 0.077 0.000 1.903 168 A HA -0.198 4.153 4.320 0.051 0.000 0.219 168 A C 0.747 178.417 177.584 0.144 0.000 1.191 168 A CA 1.639 53.721 52.037 0.075 0.000 0.638 168 A CB -1.190 17.855 19.000 0.075 0.000 0.823 168 A HN 0.639 nan 8.150 nan 0.000 0.451 169 Y N -0.039 120.331 120.300 0.116 0.000 2.341 169 Y HA 0.638 5.218 4.550 0.050 0.000 0.338 169 Y C -0.164 175.820 175.900 0.141 0.000 0.965 169 Y CA -1.320 56.897 58.100 0.196 0.000 1.108 169 Y CB 0.953 39.543 38.460 0.217 0.000 1.180 169 Y HN 0.204 nan 8.280 nan 0.000 0.458 170 R N 6.498 126.497 120.500 -0.835 0.000 2.628 170 R HA 0.325 4.696 4.340 0.051 0.000 0.288 170 R C -2.309 173.510 176.300 -0.802 0.000 0.980 170 R CA -1.964 53.765 56.100 -0.618 0.000 0.891 170 R CB 1.953 32.109 30.300 -0.241 0.000 1.188 170 R HN 0.419 nan 8.270 nan 0.000 0.450 171 P HA -0.146 nan 4.420 nan 0.000 0.222 171 P C 0.068 177.241 177.300 -0.212 0.000 1.147 171 P CA 1.171 64.125 63.100 -0.243 0.000 0.790 171 P CB 0.221 31.869 31.700 -0.087 0.000 0.780 172 D N -2.034 118.249 120.400 -0.195 0.000 2.368 172 D HA 0.024 4.694 4.640 0.051 0.000 0.218 172 D C 0.413 176.634 176.300 -0.131 0.000 1.112 172 D CA -0.203 53.697 54.000 -0.167 0.000 0.834 172 D CB -0.649 40.085 40.800 -0.111 0.000 0.953 172 D HN 0.085 nan 8.370 nan 0.000 0.505 173 S N -1.070 114.570 115.700 -0.101 0.000 2.661 173 S HA 0.287 4.787 4.470 0.051 0.000 0.265 173 S C 0.849 175.505 174.600 0.094 0.000 1.225 173 S CA -0.692 57.548 58.200 0.066 0.000 0.986 173 S CB 0.299 63.562 63.200 0.105 0.000 1.008 173 S HN -0.073 nan 8.310 nan 0.000 0.565 174 F N -0.256 119.735 119.950 0.068 0.000 2.186 174 F HA 0.099 4.656 4.527 0.049 0.000 0.299 174 F C 1.910 177.771 175.800 0.102 0.000 1.090 174 F CA 0.600 58.709 58.000 0.181 0.000 1.307 174 F CB -0.776 38.361 39.000 0.229 0.000 1.019 174 F HN 0.686 nan 8.300 nan 0.000 0.489 175 F N 0.623 120.661 119.950 0.145 0.000 2.146 175 F HA -0.006 4.551 4.527 0.049 0.000 0.298 175 F C 2.409 178.156 175.800 -0.089 0.000 1.096 175 F CA 1.638 59.591 58.000 -0.078 0.000 1.275 175 F CB -0.970 37.860 39.000 -0.283 0.000 1.008 175 F HN -0.064 nan 8.300 nan 0.000 0.480 176 G N -0.078 108.697 108.800 -0.041 0.000 2.418 176 G HA2 -0.222 3.769 3.960 0.051 0.000 0.217 176 G HA3 -0.222 3.769 3.960 0.051 0.000 0.217 176 G C 1.738 176.483 174.900 -0.260 0.000 1.158 176 G CA 0.825 45.870 45.100 -0.092 0.000 0.771 176 G HN 0.340 nan 8.290 nan 0.000 0.545 177 K N -1.058 119.102 120.400 -0.401 0.000 2.128 177 K HA 0.111 4.461 4.320 0.051 0.000 0.202 177 K C 1.938 178.134 176.600 -0.673 0.000 1.050 177 K CA 0.793 56.691 56.287 -0.649 0.000 0.966 177 K CB 0.029 31.887 32.500 -1.070 0.000 0.759 177 K HN 0.433 nan 8.250 nan 0.000 0.454 178 Y N -0.677 119.514 120.300 -0.182 0.000 2.462 178 Y HA 0.305 4.887 4.550 0.053 0.000 0.253 178 Y C 1.726 177.529 175.900 -0.163 0.000 1.095 178 Y CA -0.085 57.934 58.100 -0.136 0.000 1.283 178 Y CB 0.081 38.499 38.460 -0.069 0.000 1.138 178 Y HN 0.001 nan 8.280 nan 0.000 0.522 179 A N 0.156 122.831 122.820 -0.241 0.000 1.972 179 A HA 0.054 4.405 4.320 0.051 0.000 0.219 179 A C 1.911 179.016 177.584 -0.798 0.000 1.467 179 A CA 0.693 52.394 52.037 -0.560 0.000 0.631 179 A CB -1.134 17.315 19.000 -0.920 0.000 1.143 179 A HN 0.218 nan 8.150 nan 0.000 0.502 180 L N 0.946 121.328 121.223 -1.402 0.000 2.051 180 L HA -0.104 4.267 4.340 0.051 0.000 0.214 180 L C -0.966 175.698 176.870 -0.345 0.000 1.076 180 L CA 2.659 56.987 54.840 -0.853 0.000 0.758 180 L CB -1.379 40.212 42.059 -0.780 0.000 0.890 180 L HN 0.201 nan 8.230 nan 0.000 0.433 181 P HA -0.067 nan 4.420 nan 0.000 0.222 181 P C 0.599 177.863 177.300 -0.059 0.000 1.147 181 P CA 1.239 64.257 63.100 -0.137 0.000 0.790 181 P CB -0.079 31.539 31.700 -0.137 0.000 0.780 182 N N -1.081 117.580 118.700 -0.064 0.000 2.230 182 N HA 0.099 4.870 4.740 0.051 0.000 0.202 182 N C 0.156 175.712 175.510 0.076 0.000 1.119 182 N CA 0.081 53.153 53.050 0.037 0.000 0.851 182 N CB 0.215 38.743 38.487 0.068 0.000 0.990 182 N HN 0.236 nan 8.380 nan 0.000 0.497 183 L N 1.760 123.000 121.223 0.028 0.000 2.360 183 L HA 0.133 4.503 4.340 0.051 0.000 0.276 183 L C 1.238 178.225 176.870 0.195 0.000 1.121 183 L CA -0.167 54.703 54.840 0.051 0.000 0.845 183 L CB 0.589 42.606 42.059 -0.069 0.000 1.143 183 L HN 0.075 nan 8.230 nan 0.000 0.452 184 T N -1.025 113.611 114.554 0.137 0.000 2.810 184 T HA 0.113 4.494 4.350 0.051 0.000 0.277 184 T C 1.002 175.853 174.700 0.252 0.000 0.973 184 T CA -0.424 61.770 62.100 0.157 0.000 0.949 184 T CB 0.631 69.516 68.868 0.030 0.000 1.075 184 T HN 0.674 nan 8.240 nan 0.000 0.537 185 N N -0.110 118.703 118.700 0.188 0.000 2.609 185 N HA -0.062 4.709 4.740 0.051 0.000 0.190 185 N C 1.224 176.832 175.510 0.164 0.000 1.157 185 N CA 0.325 53.496 53.050 0.201 0.000 0.918 185 N CB -0.170 38.376 38.487 0.098 0.000 0.978 185 N HN 0.383 nan 8.380 nan 0.000 0.448 186 K N 0.125 120.584 120.400 0.097 0.000 2.418 186 K HA 0.145 4.496 4.320 0.051 0.000 0.195 186 K C -0.075 176.544 176.600 0.032 0.000 1.035 186 K CA 0.062 56.374 56.287 0.042 0.000 1.003 186 K CB 0.229 32.719 32.500 -0.015 0.000 0.793 186 K HN 0.158 nan 8.250 nan 0.000 0.494 187 V N 2.111 122.046 119.914 0.035 0.000 2.546 187 V HA 0.033 4.183 4.120 0.051 0.000 0.284 187 V C 1.538 177.634 176.094 0.003 0.000 1.050 187 V CA 0.194 62.424 62.300 -0.116 0.000 0.981 187 V CB 1.466 33.011 31.823 -0.464 0.000 0.990 187 V HN 0.352 nan 8.190 nan 0.000 0.474 188 T N 1.691 116.240 114.554 -0.008 0.000 2.969 188 T HA 0.273 4.654 4.350 0.051 0.000 0.250 188 T C 0.571 175.344 174.700 0.123 0.000 1.021 188 T CA -0.111 62.060 62.100 0.118 0.000 1.003 188 T CB 0.302 69.217 68.868 0.078 0.000 1.040 188 T HN 0.564 nan 8.240 nan 0.000 0.492 189 R N 0.101 120.593 120.500 -0.014 0.000 2.604 189 R HA 0.565 4.935 4.340 0.051 0.000 0.261 189 R C -2.498 173.770 176.300 -0.053 0.000 1.080 189 R CA -0.591 55.523 56.100 0.024 0.000 0.917 189 R CB 2.117 32.442 30.300 0.041 0.000 1.252 189 R HN 0.077 nan 8.270 nan 0.000 0.456 190 V N 4.229 124.150 119.914 0.012 0.000 2.347 190 V HA 0.390 4.540 4.120 0.051 0.000 0.280 190 V C -0.488 175.564 176.094 -0.070 0.000 1.021 190 V CA -0.622 61.690 62.300 0.019 0.000 0.847 190 V CB 1.551 33.469 31.823 0.159 0.000 0.990 190 V HN 0.630 nan 8.190 nan 0.000 0.444 191 K N 4.451 124.810 120.400 -0.068 0.000 2.316 191 K HA 0.607 4.958 4.320 0.051 0.000 0.267 191 K C -0.931 175.603 176.600 -0.111 0.000 1.025 191 K CA -0.569 55.634 56.287 -0.141 0.000 0.896 191 K CB 2.059 34.525 32.500 -0.056 0.000 1.124 191 K HN 0.431 nan 8.250 nan 0.000 0.451 192 V N 4.874 124.668 119.914 -0.201 0.000 2.509 192 V HA 0.350 4.500 4.120 0.051 0.000 0.284 192 V C 0.186 176.194 176.094 -0.144 0.000 1.047 192 V CA -0.647 61.582 62.300 -0.119 0.000 0.952 192 V CB 1.097 32.880 31.823 -0.066 0.000 0.988 192 V HN 0.663 nan 8.190 nan 0.000 0.469 193 I N 4.701 125.178 120.570 -0.155 0.000 2.382 193 I HA 0.324 4.525 4.170 0.051 0.000 0.285 193 I C -0.508 175.482 176.117 -0.211 0.000 1.007 193 I CA -0.630 60.572 61.300 -0.163 0.000 1.142 193 I CB 1.882 39.799 38.000 -0.138 0.000 1.289 193 I HN 0.294 nan 8.210 nan 0.000 0.453 194 V N 7.494 127.268 119.914 -0.232 0.000 2.408 194 V HA 0.200 4.351 4.120 0.051 0.000 0.267 194 V C 0.144 176.015 176.094 -0.373 0.000 1.047 194 V CA -0.402 61.722 62.300 -0.294 0.000 0.937 194 V CB 1.517 33.146 31.823 -0.324 0.000 0.999 194 V HN 0.486 nan 8.190 nan 0.000 0.472 195 L N 6.011 127.074 121.223 -0.267 0.000 2.278 195 L HA 0.395 4.766 4.340 0.051 0.000 0.287 195 L C 0.032 176.827 176.870 -0.125 0.000 1.072 195 L CA 0.051 54.771 54.840 -0.199 0.000 0.819 195 L CB 0.220 42.211 42.059 -0.114 0.000 1.176 195 L HN 0.648 nan 8.230 nan 0.000 0.435 196 H N 5.102 124.137 119.070 -0.058 0.000 2.690 196 H HA 0.312 4.899 4.556 0.052 0.000 0.280 196 H C -0.278 175.026 175.328 -0.040 0.000 1.138 196 H CA -0.949 55.073 56.048 -0.042 0.000 1.241 196 H CB 0.530 30.267 29.762 -0.042 0.000 1.394 196 H HN 0.520 nan 8.280 nan 0.000 0.489 197 R N 2.467 123.019 120.500 0.087 0.000 2.583 197 R HA -0.005 4.366 4.340 0.051 0.000 0.274 197 R C -0.060 176.257 176.300 0.029 0.000 0.998 197 R CA -0.095 56.028 56.100 0.038 0.000 1.081 197 R CB 0.563 30.881 30.300 0.030 0.000 0.940 197 R HN 0.469 nan 8.270 nan 0.000 0.413 198 L N 2.298 123.530 121.223 0.015 0.000 2.499 198 L HA -0.007 4.364 4.340 0.051 0.000 0.273 198 L C 1.551 178.424 176.870 0.006 0.000 1.195 198 L CA 0.900 55.745 54.840 0.009 0.000 0.882 198 L CB 0.428 42.492 42.059 0.008 0.000 1.133 198 L HN 1.060 nan 8.230 nan 0.000 0.483 199 G N 2.120 110.920 108.800 -0.000 0.000 2.184 199 G HA2 -0.244 3.746 3.960 0.051 0.000 0.264 199 G HA3 -0.244 3.746 3.960 0.051 0.000 0.264 199 G C 0.176 175.071 174.900 -0.008 0.000 0.975 199 G CA 0.003 45.100 45.100 -0.004 0.000 0.642 199 G HN 0.649 nan 8.290 nan 0.000 0.536 200 E N -0.068 120.126 120.200 -0.009 0.000 2.212 200 E HA 0.454 4.835 4.350 0.051 0.000 0.270 200 E C 0.261 176.838 176.600 -0.038 0.000 0.956 200 E CA -0.895 55.496 56.400 -0.014 0.000 0.825 200 E CB 1.288 30.988 29.700 0.000 0.000 1.167 200 E HN 0.240 nan 8.360 nan 0.000 0.400 201 K N 2.477 122.854 120.400 -0.038 0.000 2.448 201 K HA 0.090 4.441 4.320 0.051 0.000 0.278 201 K C -0.409 176.132 176.600 -0.098 0.000 1.009 201 K CA -0.107 56.144 56.287 -0.060 0.000 0.995 201 K CB 0.383 32.859 32.500 -0.040 0.000 0.917 201 K HN 0.426 nan 8.250 nan 0.000 0.481 202 I N 6.044 126.510 120.570 -0.172 0.000 2.496 202 I HA -0.056 4.145 4.170 0.051 0.000 0.285 202 I C 0.967 176.996 176.117 -0.146 0.000 1.080 202 I CA -0.404 60.711 61.300 -0.308 0.000 1.404 202 I CB 0.769 38.456 38.000 -0.522 0.000 1.403 202 I HN 0.685 nan 8.210 nan 0.000 0.539 203 I N 3.703 124.233 120.570 -0.066 0.000 3.194 203 I HA 0.178 4.379 4.170 0.051 0.000 0.271 203 I C 0.872 177.015 176.117 0.044 0.000 1.150 203 I CA 0.873 62.174 61.300 0.002 0.000 1.440 203 I CB -0.344 37.671 38.000 0.025 0.000 1.276 203 I HN 0.492 nan 8.210 nan 0.000 0.457 204 E N 2.072 122.338 120.200 0.110 0.000 2.207 204 E HA 0.505 4.885 4.350 0.051 0.000 0.270 204 E C -0.573 176.139 176.600 0.185 0.000 0.927 204 E CA -0.467 56.008 56.400 0.125 0.000 0.799 204 E CB 2.782 32.550 29.700 0.114 0.000 1.172 204 E HN 0.090 nan 8.360 nan 0.000 0.404 205 K N 0.742 121.220 120.400 0.130 0.000 2.469 205 K HA 0.383 4.733 4.320 0.051 0.000 0.254 205 K C -0.683 175.979 176.600 0.103 0.000 0.939 205 K CA -0.746 55.618 56.287 0.130 0.000 0.812 205 K CB 1.963 34.523 32.500 0.101 0.000 1.301 205 K HN 0.537 nan 8.250 nan 0.000 0.433 206 c N 0.802 119.460 118.600 0.096 0.000 2.634 206 c HA 0.189 4.790 4.570 0.051 0.000 0.417 206 c C 1.738 175.895 174.090 0.112 0.000 1.334 206 c CA 1.448 57.847 56.329 0.117 0.000 1.829 206 c CB -0.911 41.654 42.510 0.091 0.000 2.665 206 c HN 1.138 nan 8.230 nan 0.000 0.614 207 G N 1.197 110.076 108.800 0.131 0.000 2.179 207 G HA2 0.093 4.084 3.960 0.051 0.000 0.260 207 G HA3 0.093 4.084 3.960 0.051 0.000 0.260 207 G C -0.033 174.899 174.900 0.054 0.000 0.977 207 G CA 0.392 45.543 45.100 0.085 0.000 0.641 207 G HN 1.654 nan 8.290 nan 0.000 0.533 208 A N -1.391 121.465 122.820 0.060 0.000 2.527 208 A HA 1.028 5.378 4.320 0.051 0.000 0.293 208 A C 1.511 179.127 177.584 0.054 0.000 1.117 208 A CA 1.143 53.208 52.037 0.047 0.000 0.723 208 A CB 0.885 19.912 19.000 0.045 0.000 1.313 208 A HN 2.154 nan 8.150 nan 0.000 0.411 209 G N 0.806 109.633 108.800 0.045 0.000 2.634 209 G HA2 -0.264 3.727 3.960 0.051 0.000 0.309 209 G HA3 -0.264 3.727 3.960 0.051 0.000 0.309 209 G C 1.572 176.516 174.900 0.074 0.000 1.265 209 G CA 2.011 47.144 45.100 0.054 0.000 0.998 209 G HN 2.328 nan 8.290 nan 0.000 0.551 210 S N 0.031 115.795 115.700 0.107 0.000 2.423 210 S HA 0.131 4.632 4.470 0.051 0.000 0.231 210 S C 2.490 177.201 174.600 0.184 0.000 1.014 210 S CA 1.792 60.097 58.200 0.175 0.000 0.965 210 S CB -0.169 63.154 63.200 0.206 0.000 0.785 210 S HN 0.673 nan 8.310 nan 0.000 0.495 211 L N 0.030 121.337 121.223 0.140 0.000 2.291 211 L HA 0.122 4.493 4.340 0.051 0.000 0.214 211 L C 2.439 179.321 176.870 0.020 0.000 1.120 211 L CA 0.497 55.414 54.840 0.128 0.000 0.799 211 L CB -0.430 41.725 42.059 0.160 0.000 0.925 211 L HN 0.336 nan 8.230 nan 0.000 0.446 212 L N -0.427 120.801 121.223 0.009 0.000 2.162 212 L HA -0.071 4.299 4.340 0.051 0.000 0.205 212 L C 1.974 178.783 176.870 -0.100 0.000 1.086 212 L CA 1.658 56.465 54.840 -0.055 0.000 0.778 212 L CB -0.511 41.539 42.059 -0.015 0.000 0.928 212 L HN 0.111 nan 8.230 nan 0.000 0.446 213 D N -0.252 120.126 120.400 -0.037 0.000 2.097 213 D HA -0.208 4.462 4.640 0.051 0.000 0.195 213 D C 2.175 178.375 176.300 -0.167 0.000 0.989 213 D CA 1.656 55.631 54.000 -0.042 0.000 0.827 213 D CB -0.310 40.535 40.800 0.075 0.000 0.966 213 D HN 0.317 nan 8.370 nan 0.000 0.456 214 L N 1.438 122.507 121.223 -0.257 0.000 2.012 214 L HA -0.182 4.189 4.340 0.051 0.000 0.210 214 L C 2.185 178.755 176.870 -0.500 0.000 1.073 214 L CA 1.935 56.457 54.840 -0.530 0.000 0.748 214 L CB -0.689 41.078 42.059 -0.486 0.000 0.891 214 L HN 0.021 nan 8.230 nan 0.000 0.431 215 E N -0.441 119.363 120.200 -0.661 0.000 2.070 215 E HA -0.299 4.082 4.350 0.051 0.000 0.197 215 E C 2.162 178.430 176.600 -0.554 0.000 1.004 215 E CA 1.724 57.458 56.400 -1.110 0.000 0.805 215 E CB -0.112 29.007 29.700 -0.969 0.000 0.744 215 E HN 0.555 nan 8.360 nan 0.000 0.451 216 K N 0.115 120.309 120.400 -0.344 0.000 2.057 216 K HA -0.120 4.231 4.320 0.051 0.000 0.207 216 K C 2.308 178.782 176.600 -0.210 0.000 1.049 216 K CA 1.309 57.463 56.287 -0.222 0.000 0.931 216 K CB -0.120 32.289 32.500 -0.151 0.000 0.714 216 K HN 0.237 nan 8.250 nan 0.000 0.440 217 L N 0.485 121.574 121.223 -0.223 0.000 2.093 217 L HA -0.169 4.201 4.340 0.051 0.000 0.208 217 L C 2.324 179.091 176.870 -0.173 0.000 1.085 217 L CA 0.801 55.527 54.840 -0.190 0.000 0.755 217 L CB -0.371 41.566 42.059 -0.204 0.000 0.904 217 L HN 0.006 nan 8.230 nan 0.000 0.435 218 V N -0.075 119.739 119.914 -0.167 0.000 2.307 218 V HA -0.270 3.880 4.120 0.051 0.000 0.245 218 V C 2.466 178.531 176.094 -0.048 0.000 1.045 218 V CA 1.703 64.004 62.300 0.003 0.000 1.024 218 V CB -0.425 31.453 31.823 0.092 0.000 0.651 218 V HN 0.403 nan 8.190 nan 0.000 0.449 219 K N 0.163 120.486 120.400 -0.129 0.000 2.057 219 K HA -0.066 4.285 4.320 0.051 0.000 0.206 219 K C 2.263 178.702 176.600 -0.269 0.000 1.050 219 K CA 1.308 57.518 56.287 -0.129 0.000 0.935 219 K CB -0.415 32.022 32.500 -0.105 0.000 0.715 219 K HN 0.447 nan 8.250 nan 0.000 0.439 220 A N 1.720 124.371 122.820 -0.282 0.000 2.084 220 A HA -0.184 4.166 4.320 0.051 0.000 0.221 220 A C 1.566 178.788 177.584 -0.604 0.000 1.161 220 A CA 1.485 53.304 52.037 -0.364 0.000 0.653 220 A CB -0.213 18.644 19.000 -0.240 0.000 0.802 220 A HN 0.210 nan 8.150 nan 0.000 0.457 221 K N -1.498 118.572 120.400 -0.551 0.000 2.387 221 K HA 0.097 4.448 4.320 0.051 0.000 0.198 221 K C -0.395 175.728 176.600 -0.796 0.000 1.022 221 K CA 0.150 56.037 56.287 -0.667 0.000 1.128 221 K CB 0.151 32.291 32.500 -0.600 0.000 0.853 221 K HN 0.605 nan 8.250 nan 0.000 0.523 222 H N -1.391 117.454 119.070 -0.375 0.000 3.022 222 H HA -0.154 4.432 4.556 0.051 0.000 0.258 222 H C -0.612 174.602 175.328 -0.190 0.000 1.212 222 H CA 0.694 56.584 56.048 -0.263 0.000 1.126 222 H CB -2.418 27.208 29.762 -0.226 0.000 1.267 222 H HN 0.058 nan 8.280 nan 0.000 0.345 223 F N 0.442 120.438 119.950 0.077 0.000 2.399 223 F HA 0.645 5.204 4.527 0.053 0.000 0.328 223 F C 1.204 177.070 175.800 0.109 0.000 1.084 223 F CA -0.340 57.714 58.000 0.090 0.000 1.053 223 F CB 0.801 39.853 39.000 0.086 0.000 1.209 223 F HN 0.166 nan 8.300 nan 0.000 0.502 224 A N 1.985 125.004 122.820 0.331 0.000 2.327 224 A HA 0.567 4.918 4.320 0.051 0.000 0.255 224 A C -1.329 176.436 177.584 0.302 0.000 1.099 224 A CA -0.058 52.121 52.037 0.237 0.000 0.801 224 A CB 0.162 19.253 19.000 0.151 0.000 1.062 224 A HN 0.666 nan 8.150 nan 0.000 0.496 225 F N 0.498 120.498 119.950 0.083 0.000 2.604 225 F HA 0.530 5.088 4.527 0.051 0.000 0.316 225 F C -1.392 174.436 175.800 0.047 0.000 1.136 225 F CA -0.687 57.353 58.000 0.066 0.000 0.989 225 F CB 1.876 40.912 39.000 0.060 0.000 1.258 225 F HN 0.809 nan 8.300 nan 0.000 0.451 226 D N 3.535 123.454 120.400 -0.801 0.000 2.570 226 D HA 0.611 5.282 4.640 0.051 0.000 0.244 226 D C -1.675 174.157 176.300 -0.781 0.000 1.178 226 D CA -0.611 53.044 54.000 -0.574 0.000 0.881 226 D CB 1.973 42.643 40.800 -0.218 0.000 1.453 226 D HN 0.705 nan 8.370 nan 0.000 0.447 227 c N 1.387 119.748 118.600 -0.398 0.000 2.891 227 c HA 0.810 5.410 4.570 0.051 0.000 0.342 227 c C -1.580 172.431 174.090 -0.131 0.000 1.126 227 c CA -0.189 55.979 56.329 -0.268 0.000 1.322 227 c CB 0.555 42.974 42.510 -0.152 0.000 1.763 227 c HN 0.867 nan 8.230 nan 0.000 0.491 228 V N 2.538 122.379 119.914 -0.122 0.000 2.925 228 V HA 0.744 4.894 4.120 0.051 0.000 0.311 228 V C -0.903 175.110 176.094 -0.134 0.000 1.104 228 V CA -0.515 61.725 62.300 -0.100 0.000 0.954 228 V CB 1.876 33.648 31.823 -0.087 0.000 1.022 228 V HN 0.891 nan 8.190 nan 0.000 0.427 229 E N 2.196 122.319 120.200 -0.128 0.000 2.151 229 E HA 0.462 4.842 4.350 0.051 0.000 0.275 229 E C -0.702 175.798 176.600 -0.166 0.000 0.936 229 E CA -0.802 55.474 56.400 -0.206 0.000 0.777 229 E CB 0.947 30.575 29.700 -0.120 0.000 1.108 229 E HN 0.800 nan 8.360 nan 0.000 0.401 230 N N 3.162 121.733 118.700 -0.216 0.000 2.666 230 N HA -0.127 4.644 4.740 0.051 0.000 0.274 230 N C -2.490 172.917 175.510 -0.172 0.000 1.043 230 N CA 0.323 53.266 53.050 -0.178 0.000 0.782 230 N CB -1.000 37.418 38.487 -0.115 0.000 0.912 230 N HN 0.393 nan 8.380 nan 0.000 0.556 231 P HA -0.003 nan 4.420 nan 0.000 0.267 231 P C 1.000 178.177 177.300 -0.206 0.000 1.200 231 P CA -0.061 62.950 63.100 -0.148 0.000 0.772 231 P CB 0.831 32.469 31.700 -0.104 0.000 0.855 232 R N 2.087 122.461 120.500 -0.211 0.000 2.134 232 R HA -0.238 4.132 4.340 0.051 0.000 0.248 232 R C 2.243 178.309 176.300 -0.389 0.000 1.143 232 R CA 2.410 58.279 56.100 -0.385 0.000 0.957 232 R CB -1.066 29.054 30.300 -0.299 0.000 0.867 232 R HN 0.593 nan 8.270 nan 0.000 0.441 233 A N 0.246 123.005 122.820 -0.103 0.000 1.940 233 A HA -0.126 4.225 4.320 0.051 0.000 0.219 233 A C 2.329 179.869 177.584 -0.074 0.000 1.176 233 A CA 1.559 53.645 52.037 0.081 0.000 0.631 233 A CB -0.395 18.756 19.000 0.252 0.000 0.814 233 A HN 0.155 nan 8.150 nan 0.000 0.446 234 V N -0.429 119.285 119.914 -0.333 0.000 2.323 234 V HA -0.188 3.963 4.120 0.051 0.000 0.244 234 V C 2.427 178.385 176.094 -0.228 0.000 1.041 234 V CA 1.705 63.741 62.300 -0.441 0.000 1.025 234 V CB -0.831 30.673 31.823 -0.532 0.000 0.656 234 V HN 0.567 nan 8.190 nan 0.000 0.451 235 L N -0.225 120.848 121.223 -0.250 0.000 2.051 235 L HA -0.200 4.171 4.340 0.051 0.000 0.214 235 L C 2.205 179.019 176.870 -0.092 0.000 1.076 235 L CA 2.199 56.910 54.840 -0.214 0.000 0.758 235 L CB -0.861 40.995 42.059 -0.339 0.000 0.890 235 L HN 0.240 nan 8.230 nan 0.000 0.433 236 F N -1.070 118.857 119.950 -0.038 0.000 2.171 236 F HA -0.171 4.386 4.527 0.050 0.000 0.300 236 F C 2.269 178.063 175.800 -0.010 0.000 1.090 236 F CA 1.344 59.336 58.000 -0.014 0.000 1.293 236 F CB -1.171 37.830 39.000 0.001 0.000 1.013 236 F HN 0.194 nan 8.300 nan 0.000 0.486 237 L N -0.002 121.321 121.223 0.167 0.000 2.056 237 L HA -0.137 4.233 4.340 0.051 0.000 0.207 237 L C 2.025 178.931 176.870 0.059 0.000 1.078 237 L CA 1.712 56.612 54.840 0.100 0.000 0.749 237 L CB -0.966 41.131 42.059 0.064 0.000 0.901 237 L HN 0.104 nan 8.230 nan 0.000 0.433 238 L N -1.273 119.964 121.223 0.023 0.000 2.083 238 L HA -0.264 4.107 4.340 0.051 0.000 0.209 238 L C 2.600 179.493 176.870 0.039 0.000 1.083 238 L CA 1.371 56.218 54.840 0.012 0.000 0.752 238 L CB -0.883 41.166 42.059 -0.018 0.000 0.899 238 L HN 0.387 nan 8.230 nan 0.000 0.433 239 c N -1.256 117.387 118.600 0.072 0.000 2.435 239 c HA -0.146 4.455 4.570 0.051 0.000 0.279 239 c C 3.281 177.412 174.090 0.069 0.000 1.321 239 c CA 1.112 57.492 56.329 0.086 0.000 1.752 239 c CB -0.709 41.894 42.510 0.154 0.000 1.959 239 c HN 0.566 nan 8.230 nan 0.000 0.500 240 S N 0.643 116.386 115.700 0.072 0.000 2.400 240 S HA -0.180 4.321 4.470 0.051 0.000 0.232 240 S C 1.273 175.892 174.600 0.032 0.000 1.025 240 S CA 1.741 59.968 58.200 0.046 0.000 0.993 240 S CB -0.395 62.832 63.200 0.045 0.000 0.808 240 S HN 0.600 nan 8.310 nan 0.000 0.478 241 D N 0.679 121.098 120.400 0.032 0.000 2.339 241 D HA 0.136 4.807 4.640 0.051 0.000 0.217 241 D C 0.400 176.712 176.300 0.020 0.000 1.050 241 D CA 0.220 54.233 54.000 0.023 0.000 0.856 241 D CB -0.145 40.667 40.800 0.021 0.000 0.922 241 D HN 0.560 nan 8.370 nan 0.000 0.518 242 N N 0.437 119.151 118.700 0.024 0.000 2.820 242 N HA 0.017 4.788 4.740 0.051 0.000 0.209 242 N C -2.263 173.263 175.510 0.026 0.000 1.406 242 N CA -0.744 52.318 53.050 0.020 0.000 0.916 242 N CB 1.214 39.712 38.487 0.018 0.000 1.532 242 N HN -0.242 nan 8.380 nan 0.000 0.559 243 P HA -0.110 nan 4.420 nan 0.000 0.221 243 P C 0.124 177.441 177.300 0.027 0.000 1.145 243 P CA 1.124 64.242 63.100 0.030 0.000 0.795 243 P CB 0.235 31.947 31.700 0.020 0.000 0.775 244 N N -0.349 118.363 118.700 0.020 0.000 2.268 244 N HA 0.165 4.936 4.740 0.051 0.000 0.204 244 N C 0.585 176.105 175.510 0.016 0.000 1.124 244 N CA -0.047 53.013 53.050 0.017 0.000 0.838 244 N CB 0.209 38.703 38.487 0.012 0.000 0.994 244 N HN 0.130 nan 8.380 nan 0.000 0.489 245 A N 0.811 123.643 122.820 0.019 0.000 2.445 245 A HA 0.110 4.461 4.320 0.051 0.000 0.242 245 A C 1.590 179.183 177.584 0.016 0.000 1.075 245 A CA -0.358 51.688 52.037 0.015 0.000 0.777 245 A CB 0.652 19.661 19.000 0.015 0.000 1.013 245 A HN 0.248 nan 8.150 nan 0.000 0.493 246 R N 0.479 120.985 120.500 0.010 0.000 2.103 246 R HA -0.201 4.170 4.340 0.051 0.000 0.242 246 R C 1.090 177.396 176.300 0.010 0.000 1.142 246 R CA 2.311 58.416 56.100 0.009 0.000 0.960 246 R CB -0.195 30.107 30.300 0.003 0.000 0.858 246 R HN 0.882 nan 8.270 nan 0.000 0.439 247 E N -0.701 119.503 120.200 0.007 0.000 2.409 247 E HA -0.123 4.257 4.350 0.051 0.000 0.198 247 E C 1.213 177.821 176.600 0.013 0.000 1.024 247 E CA 0.928 57.330 56.400 0.002 0.000 0.861 247 E CB 0.058 29.754 29.700 -0.007 0.000 0.788 247 E HN 0.386 nan 8.360 nan 0.000 0.521 248 c N 0.670 119.289 118.600 0.032 0.000 2.855 248 c HA 0.261 4.862 4.570 0.051 0.000 0.279 248 c C 0.570 174.703 174.090 0.072 0.000 1.270 248 c CA -0.790 55.579 56.329 0.066 0.000 1.702 248 c CB -1.132 41.422 42.510 0.073 0.000 1.949 248 c HN 0.207 nan 8.230 nan 0.000 0.618 249 R N 1.343 121.872 120.500 0.048 0.000 2.502 249 R HA 0.288 4.658 4.340 0.051 0.000 0.292 249 R C -0.355 175.979 176.300 0.057 0.000 0.998 249 R CA 0.437 56.563 56.100 0.043 0.000 1.056 249 R CB 0.257 30.574 30.300 0.028 0.000 0.939 249 R HN 0.450 nan 8.270 nan 0.000 0.411 250 L N 2.603 123.857 121.223 0.052 0.000 2.357 250 L HA 0.342 4.713 4.340 0.051 0.000 0.273 250 L C 0.911 177.804 176.870 0.038 0.000 1.080 250 L CA -0.498 54.375 54.840 0.055 0.000 0.803 250 L CB 1.395 43.477 42.059 0.039 0.000 1.174 250 L HN 0.757 nan 8.230 nan 0.000 0.443 251 A N 0.000 122.844 122.820 0.040 0.000 2.254 251 A HA 0.000 4.351 4.320 0.051 0.000 0.244 251 A CA 0.000 52.054 52.037 0.029 0.000 0.836 251 A CB 0.000 19.018 19.000 0.030 0.000 0.831 251 A HN 0.000 nan 8.150 nan 0.000 0.486