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 1kxp_1_A DATA FIRST_RESID 4 DATA SEQUENCE ETTALVCDNG SGLVKAGFAG DDAPRAVFPS IVGRPRXXXX XXXXXXXXSY DATA SEQUENCE VGDEAQSKRG ILTLKYPIEH GIITNWDDME KIWHHTFYNE LRVAPEEHPT DATA SEQUENCE LLTEAPLNPK ANREKMTQIM FETFNVPAMY VAIQAVLSLY ASGRTTGIVL DATA SEQUENCE DSGDGVTHNV PIYEGYALPH AIMRLDLAGR DLTDYLMKIL TERGYSFVTT DATA SEQUENCE AEREIVRDIK EKLCYVALDF ENEMATAASS SSLEKSYELP DGQVITIGNE DATA SEQUENCE RFRCPETLFQ PSFIGMESAG IHETTYNSIM KCDIDIRKDL YANNVMSGGT DATA SEQUENCE TMYPGIADRM QKEITALAPS TMKIKIIAPP ERKYSVWIGG SILASLSTFQ DATA SEQUENCE QMWITKQEYD E 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.463 176.600 -0.228 0.000 1.382 4 E CA 0.000 56.193 56.400 -0.345 0.000 0.976 4 E CB 0.000 29.621 29.700 -0.132 0.000 0.812 5 T N -1.456 113.059 114.554 -0.065 0.000 3.044 5 T HA 0.274 4.624 4.350 0.000 0.000 0.260 5 T C 0.058 174.805 174.700 0.078 0.000 1.019 5 T CA 0.176 62.267 62.100 -0.014 0.000 0.921 5 T CB 0.000 68.869 68.868 0.001 0.000 1.053 5 T HN 0.185 nan 8.240 nan 0.000 0.533 6 T N 3.344 118.012 114.554 0.190 0.000 2.729 6 T HA 0.688 5.038 4.350 0.000 0.000 0.296 6 T C 0.398 175.318 174.700 0.367 0.000 0.928 6 T CA -0.425 61.846 62.100 0.285 0.000 1.045 6 T CB 0.925 69.982 68.868 0.315 0.000 0.902 6 T HN 0.558 nan 8.240 nan 0.000 0.500 7 A N 4.342 127.313 122.820 0.251 0.000 2.407 7 A HA 0.597 4.917 4.320 0.000 0.000 0.248 7 A C 0.090 177.782 177.584 0.180 0.000 1.082 7 A CA -0.480 51.676 52.037 0.199 0.000 0.785 7 A CB 0.103 19.306 19.000 0.338 0.000 1.020 7 A HN 0.859 nan 8.150 nan 0.000 0.489 8 L N 1.640 122.913 121.223 0.082 0.000 2.334 8 L HA 0.597 4.938 4.340 0.000 0.000 0.275 8 L C -0.720 176.162 176.870 0.021 0.000 1.036 8 L CA -0.867 53.947 54.840 -0.044 0.000 0.807 8 L CB 1.710 43.698 42.059 -0.118 0.000 1.231 8 L HN 0.393 nan 8.230 nan 0.000 0.438 9 V N 1.335 121.243 119.914 -0.011 0.000 2.483 9 V HA 0.314 4.434 4.120 0.000 0.000 0.297 9 V C -0.783 175.372 176.094 0.102 0.000 1.027 9 V CA -0.546 61.721 62.300 -0.055 0.000 0.855 9 V CB 1.894 33.447 31.823 -0.450 0.000 0.995 9 V HN 0.883 nan 8.190 nan 0.000 0.424 10 C N 4.274 123.608 119.300 0.057 0.000 2.346 10 C HA 0.632 5.092 4.460 0.000 0.000 0.326 10 C C -0.669 174.396 174.990 0.126 0.000 1.224 10 C CA -0.491 58.587 59.018 0.100 0.000 1.408 10 C CB 0.595 28.331 27.740 -0.006 0.000 2.089 10 C HN 0.963 nan 8.230 nan 0.000 0.456 11 D N 4.609 125.116 120.400 0.178 0.000 2.473 11 D HA 0.257 4.897 4.640 0.000 0.000 0.226 11 D C -0.288 176.052 176.300 0.067 0.000 1.089 11 D CA -0.019 54.060 54.000 0.133 0.000 0.883 11 D CB 0.429 41.345 40.800 0.194 0.000 1.029 11 D HN 0.594 nan 8.370 nan 0.000 0.517 12 N N 3.043 121.787 118.700 0.073 0.000 2.448 12 N HA 0.287 5.027 4.740 0.000 0.000 0.250 12 N C 0.380 175.872 175.510 -0.029 0.000 1.136 12 N CA -0.167 52.886 53.050 0.006 0.000 0.953 12 N CB 1.282 39.797 38.487 0.047 0.000 1.251 12 N HN 0.415 nan 8.380 nan 0.000 0.502 13 G N 0.098 108.862 108.800 -0.059 0.000 2.477 13 G HA2 0.193 4.153 3.960 0.000 0.000 0.304 13 G HA3 0.193 4.153 3.960 0.000 0.000 0.304 13 G C 0.766 175.626 174.900 -0.067 0.000 1.175 13 G CA -0.524 44.549 45.100 -0.045 0.000 0.907 13 G HN 0.345 nan 8.290 nan 0.000 0.509 14 S N 0.189 115.857 115.700 -0.053 0.000 2.383 14 S HA -0.103 4.367 4.470 0.000 0.000 0.229 14 S C 2.254 176.825 174.600 -0.048 0.000 1.030 14 S CA 1.650 59.809 58.200 -0.069 0.000 1.002 14 S CB -0.114 63.032 63.200 -0.089 0.000 0.829 14 S HN 0.806 nan 8.310 nan 0.000 0.467 15 G N -0.162 108.613 108.800 -0.043 0.000 2.641 15 G HA2 0.424 4.384 3.960 0.000 0.000 0.207 15 G HA3 0.424 4.384 3.960 0.000 0.000 0.207 15 G C 0.219 175.096 174.900 -0.039 0.000 1.137 15 G CA -0.148 44.941 45.100 -0.019 0.000 0.824 15 G HN 0.327 nan 8.290 nan 0.000 0.547 16 L N 0.825 122.003 121.223 -0.074 0.000 2.370 16 L HA 0.565 4.905 4.340 0.000 0.000 0.266 16 L C -0.959 175.776 176.870 -0.226 0.000 1.002 16 L CA -1.070 53.686 54.840 -0.140 0.000 0.818 16 L CB 2.953 44.968 42.059 -0.073 0.000 1.325 16 L HN -0.223 nan 8.230 nan 0.000 0.418 17 V N 2.087 121.718 119.914 -0.471 0.000 2.407 17 V HA 0.339 4.459 4.120 0.000 0.000 0.278 17 V C -0.273 175.560 176.094 -0.436 0.000 1.037 17 V CA -0.588 61.392 62.300 -0.534 0.000 0.900 17 V CB 1.453 32.656 31.823 -1.033 0.000 0.983 17 V HN 0.556 nan 8.190 nan 0.000 0.459 18 K N 3.976 124.248 120.400 -0.214 0.000 2.339 18 K HA 0.802 5.122 4.320 0.000 0.000 0.264 18 K C -0.432 176.085 176.600 -0.138 0.000 0.986 18 K CA 0.051 56.195 56.287 -0.238 0.000 0.866 18 K CB 1.828 34.247 32.500 -0.136 0.000 1.103 18 K HN 0.850 nan 8.250 nan 0.000 0.441 19 A N 1.714 124.384 122.820 -0.249 0.000 2.435 19 A HA 0.942 5.262 4.320 0.000 0.000 0.304 19 A C -0.338 177.152 177.584 -0.158 0.000 1.064 19 A CA -0.190 51.811 52.037 -0.060 0.000 0.727 19 A CB 1.702 20.666 19.000 -0.061 0.000 1.284 19 A HN 0.700 nan 8.150 nan 0.000 0.415 20 G N -0.405 108.465 108.800 0.116 0.000 2.428 20 G HA2 0.557 4.517 3.960 0.000 0.000 0.305 20 G HA3 0.557 4.517 3.960 0.000 0.000 0.305 20 G C -1.733 173.157 174.900 -0.018 0.000 1.260 20 G CA -0.578 44.548 45.100 0.044 0.000 0.853 20 G HN 0.597 nan 8.290 nan 0.000 0.480 21 F N 1.251 121.422 119.950 0.369 0.000 2.480 21 F HA 0.719 5.246 4.527 0.000 0.000 0.329 21 F C 0.932 176.846 175.800 0.190 0.000 1.091 21 F CA -0.354 57.769 58.000 0.205 0.000 0.972 21 F CB 2.043 41.108 39.000 0.108 0.000 1.150 21 F HN 0.651 nan 8.300 nan 0.000 0.467 22 A N 1.540 124.498 122.820 0.229 0.000 2.540 22 A HA 0.440 4.760 4.320 0.000 0.000 0.239 22 A C 1.236 178.898 177.584 0.130 0.000 1.061 22 A CA 0.831 52.912 52.037 0.073 0.000 0.758 22 A CB -0.685 18.370 19.000 0.092 0.000 0.991 22 A HN 1.609 nan 8.150 nan 0.000 0.502 23 G N 1.824 110.662 108.800 0.063 0.000 2.279 23 G HA2 -0.186 3.774 3.960 0.000 0.000 0.223 23 G HA3 -0.186 3.774 3.960 0.000 0.000 0.223 23 G C 0.023 175.002 174.900 0.132 0.000 1.015 23 G CA 0.316 45.467 45.100 0.084 0.000 0.621 23 G HN 0.814 nan 8.290 nan 0.000 0.506 24 D N 1.160 121.703 120.400 0.239 0.000 2.339 24 D HA 0.441 5.081 4.640 0.000 0.000 0.245 24 D C 0.872 177.377 176.300 0.340 0.000 1.115 24 D CA -0.369 53.806 54.000 0.292 0.000 0.917 24 D CB 0.709 41.747 40.800 0.397 0.000 1.192 24 D HN 0.154 nan 8.370 nan 0.000 0.428 25 D N -0.240 120.304 120.400 0.239 0.000 2.348 25 D HA 0.170 4.810 4.640 0.000 0.000 0.211 25 D C 0.142 176.598 176.300 0.260 0.000 0.998 25 D CA 0.415 54.551 54.000 0.227 0.000 0.873 25 D CB 0.514 41.391 40.800 0.129 0.000 0.925 25 D HN 0.323 nan 8.370 nan 0.000 0.524 26 A N 1.088 123.997 122.820 0.148 0.000 2.594 26 A HA 0.535 4.855 4.320 0.000 0.000 0.295 26 A C -2.746 174.316 177.584 -0.870 0.000 1.071 26 A CA -1.261 50.653 52.037 -0.205 0.000 0.685 26 A CB 1.765 20.677 19.000 -0.145 0.000 1.285 26 A HN -0.241 nan 8.150 nan 0.000 0.405 27 P HA 0.166 nan 4.420 nan 0.000 0.271 27 P C 0.111 176.937 177.300 -0.790 0.000 1.218 27 P CA -0.041 61.973 63.100 -1.809 0.000 0.780 27 P CB 1.136 31.749 31.700 -1.812 0.000 0.901 28 R N 2.023 122.242 120.500 -0.469 0.000 2.161 28 R HA 0.194 4.534 4.340 0.000 0.000 0.213 28 R C 0.355 176.553 176.300 -0.169 0.000 1.055 28 R CA 0.645 56.629 56.100 -0.193 0.000 0.996 28 R CB 0.133 30.445 30.300 0.020 0.000 0.901 28 R HN 0.626 nan 8.270 nan 0.000 0.456 29 A N 0.368 123.067 122.820 -0.202 0.000 2.374 29 A HA 0.603 4.923 4.320 0.000 0.000 0.305 29 A C -1.416 176.117 177.584 -0.085 0.000 1.053 29 A CA -0.590 51.413 52.037 -0.056 0.000 0.726 29 A CB 2.155 21.193 19.000 0.064 0.000 1.229 29 A HN 0.025 nan 8.150 nan 0.000 0.431 30 V N 3.228 123.151 119.914 0.014 0.000 2.567 30 V HA 0.687 4.807 4.120 0.000 0.000 0.298 30 V C -1.086 175.088 176.094 0.134 0.000 1.047 30 V CA -0.348 61.916 62.300 -0.060 0.000 0.880 30 V CB 0.639 32.395 31.823 -0.112 0.000 1.009 30 V HN 0.995 nan 8.190 nan 0.000 0.429 31 F N 4.001 123.938 119.950 -0.022 0.000 2.662 31 F HA 0.897 5.424 4.527 0.000 0.000 0.312 31 F C -3.021 172.782 175.800 0.005 0.000 1.113 31 F CA -2.965 55.038 58.000 0.005 0.000 0.951 31 F CB 1.557 40.578 39.000 0.036 0.000 1.344 31 F HN 0.263 nan 8.300 nan 0.000 0.462 32 P HA 0.060 nan 4.420 nan 0.000 0.268 32 P C -0.466 176.849 177.300 0.026 0.000 1.204 32 P CA -0.018 63.111 63.100 0.048 0.000 0.768 32 P CB 1.196 32.946 31.700 0.082 0.000 0.842 33 S N 3.787 119.449 115.700 -0.063 0.000 4.175 33 S HA 0.229 4.699 4.470 0.000 0.000 0.193 33 S C 0.771 175.331 174.600 -0.066 0.000 1.373 33 S CA -0.363 57.786 58.200 -0.085 0.000 0.908 33 S CB -1.439 61.693 63.200 -0.114 0.000 1.547 33 S HN 0.406 nan 8.310 nan 0.000 0.440 34 I N -2.291 118.231 120.570 -0.080 0.000 2.828 34 I HA 0.814 4.984 4.170 0.000 0.000 0.302 34 I C -1.038 174.976 176.117 -0.171 0.000 1.101 34 I CA -1.302 59.856 61.300 -0.237 0.000 1.031 34 I CB 2.135 39.934 38.000 -0.335 0.000 1.231 34 I HN -0.149 nan 8.210 nan 0.000 0.427 35 V N 2.808 122.593 119.914 -0.215 0.000 2.588 35 V HA 0.737 4.857 4.120 0.000 0.000 0.304 35 V C 0.305 176.325 176.094 -0.124 0.000 1.042 35 V CA -0.357 61.863 62.300 -0.133 0.000 0.877 35 V CB 1.765 33.523 31.823 -0.108 0.000 0.996 35 V HN 1.003 nan 8.190 nan 0.000 0.425 36 G N 3.308 112.079 108.800 -0.049 0.000 2.417 36 G HA2 0.671 4.631 3.960 0.000 0.000 0.320 36 G HA3 0.671 4.631 3.960 0.000 0.000 0.320 36 G C -0.771 174.147 174.900 0.031 0.000 1.204 36 G CA -0.641 44.456 45.100 -0.005 0.000 0.923 36 G HN 0.491 nan 8.290 nan 0.000 0.466 37 R N 2.615 123.119 120.500 0.007 0.000 2.346 37 R HA 0.437 4.777 4.340 0.000 0.000 0.311 37 R C -1.702 174.618 176.300 0.033 0.000 0.983 37 R CA -2.538 53.566 56.100 0.006 0.000 0.880 37 R CB 1.606 31.899 30.300 -0.011 0.000 1.100 37 R HN 0.231 nan 8.270 nan 0.000 0.453 38 P HA -0.241 nan 4.420 nan 0.000 0.228 38 P C -0.800 176.522 177.300 0.037 0.000 1.143 38 P CA 1.152 64.285 63.100 0.056 0.000 0.771 38 P CB 0.131 31.849 31.700 0.031 0.000 0.764 53 Y N -0.342 119.918 120.300 -0.067 0.000 2.634 53 Y HA 0.870 5.420 4.550 0.000 0.000 0.340 53 Y C -0.169 175.634 175.900 -0.161 0.000 1.058 53 Y CA -1.148 56.892 58.100 -0.100 0.000 1.081 53 Y CB 1.638 40.046 38.460 -0.087 0.000 1.295 53 Y HN 0.715 nan 8.280 nan 0.000 0.487 54 V N 0.034 119.876 119.914 -0.121 0.000 3.007 54 V HA 0.821 4.942 4.120 0.000 0.000 0.311 54 V C 0.376 176.249 176.094 -0.369 0.000 1.120 54 V CA -0.383 61.740 62.300 -0.294 0.000 0.980 54 V CB 1.285 32.818 31.823 -0.483 0.000 1.033 54 V HN 1.154 nan 8.190 nan 0.000 0.429 55 G N 2.166 110.892 108.800 -0.122 0.000 2.547 55 G HA2 -0.239 3.721 3.960 0.000 0.000 0.271 55 G HA3 -0.239 3.721 3.960 0.000 0.000 0.271 55 G C 0.480 175.404 174.900 0.040 0.000 1.209 55 G CA 0.631 45.778 45.100 0.079 0.000 0.959 55 G HN 0.698 nan 8.290 nan 0.000 0.563 56 D N 0.430 120.868 120.400 0.063 0.000 2.144 56 D HA -0.089 4.551 4.640 0.000 0.000 0.199 56 D C 2.064 178.355 176.300 -0.016 0.000 0.984 56 D CA 1.489 55.512 54.000 0.038 0.000 0.834 56 D CB -0.071 40.759 40.800 0.051 0.000 0.955 56 D HN 0.628 nan 8.370 nan 0.000 0.465 57 E N 0.687 120.866 120.200 -0.035 0.000 2.204 57 E HA -0.127 4.223 4.350 0.000 0.000 0.194 57 E C 1.985 178.497 176.600 -0.148 0.000 0.989 57 E CA 0.733 57.087 56.400 -0.077 0.000 0.824 57 E CB 0.121 29.810 29.700 -0.017 0.000 0.756 57 E HN 0.157 nan 8.360 nan 0.000 0.477 58 A N 0.599 123.371 122.820 -0.080 0.000 1.897 58 A HA -0.198 4.123 4.320 0.000 0.000 0.215 58 A C 2.101 179.632 177.584 -0.088 0.000 1.181 58 A CA 1.458 53.451 52.037 -0.073 0.000 0.620 58 A CB -0.473 18.506 19.000 -0.035 0.000 0.821 58 A HN 0.253 nan 8.150 nan 0.000 0.443 59 Q N 0.975 120.741 119.800 -0.058 0.000 2.084 59 Q HA -0.140 4.201 4.340 0.000 0.000 0.202 59 Q C 2.148 178.119 176.000 -0.049 0.000 0.978 59 Q CA 2.533 58.314 55.803 -0.037 0.000 0.844 59 Q CB -0.492 28.244 28.738 -0.003 0.000 0.898 59 Q HN 0.706 nan 8.270 nan 0.000 0.426 60 S N -0.952 114.708 115.700 -0.067 0.000 2.453 60 S HA -0.027 4.443 4.470 0.000 0.000 0.231 60 S C 1.373 175.907 174.600 -0.109 0.000 1.005 60 S CA 0.820 58.976 58.200 -0.073 0.000 0.949 60 S CB -0.037 63.120 63.200 -0.071 0.000 0.774 60 S HN 0.334 nan 8.310 nan 0.000 0.510 61 K N 0.997 121.297 120.400 -0.167 0.000 2.414 61 K HA 0.226 4.546 4.320 0.000 0.000 0.204 61 K C 1.827 178.347 176.600 -0.133 0.000 1.026 61 K CA -0.218 55.945 56.287 -0.207 0.000 1.108 61 K CB 0.256 32.491 32.500 -0.442 0.000 0.855 61 K HN 0.494 nan 8.250 nan 0.000 0.517 62 R N 0.108 120.557 120.500 -0.085 0.000 2.211 62 R HA -0.125 4.215 4.340 0.000 0.000 0.240 62 R C 1.654 177.936 176.300 -0.029 0.000 1.144 62 R CA 1.743 57.815 56.100 -0.046 0.000 0.992 62 R CB -0.693 29.592 30.300 -0.026 0.000 0.869 62 R HN 0.121 nan 8.270 nan 0.000 0.462 63 G N 2.386 111.166 108.800 -0.034 0.000 2.422 63 G HA2 -0.154 3.806 3.960 0.000 0.000 0.218 63 G HA3 -0.154 3.806 3.960 0.000 0.000 0.218 63 G C 1.528 176.419 174.900 -0.014 0.000 1.140 63 G CA 0.855 45.943 45.100 -0.020 0.000 0.775 63 G HN 0.550 nan 8.290 nan 0.000 0.545 64 I N -1.461 119.095 120.570 -0.022 0.000 3.976 64 I HA 0.485 4.655 4.170 0.000 0.000 0.337 64 I C -0.051 176.080 176.117 0.022 0.000 1.359 64 I CA -0.392 60.908 61.300 -0.001 0.000 1.098 64 I CB -0.128 37.871 38.000 -0.002 0.000 1.027 64 I HN -0.018 nan 8.210 nan 0.000 0.394 65 L N -1.689 119.543 121.223 0.015 0.000 2.397 65 L HA 0.754 5.094 4.340 0.000 0.000 0.251 65 L C -0.684 176.194 176.870 0.012 0.000 1.064 65 L CA -0.838 54.023 54.840 0.034 0.000 0.859 65 L CB 1.631 43.736 42.059 0.076 0.000 1.468 65 L HN -0.238 nan 8.230 nan 0.000 0.411 66 T N 1.844 116.403 114.554 0.008 0.000 2.779 66 T HA 0.647 4.997 4.350 0.000 0.000 0.280 66 T C -0.280 174.398 174.700 -0.036 0.000 0.987 66 T CA -0.418 61.679 62.100 -0.005 0.000 0.966 66 T CB 1.195 70.063 68.868 0.001 0.000 0.933 66 T HN 0.335 nan 8.240 nan 0.000 0.442 67 L N 3.358 124.544 121.223 -0.061 0.000 2.325 67 L HA 0.596 4.936 4.340 0.000 0.000 0.279 67 L C 0.366 177.096 176.870 -0.233 0.000 1.054 67 L CA -0.714 54.019 54.840 -0.179 0.000 0.804 67 L CB 0.929 42.852 42.059 -0.228 0.000 1.200 67 L HN 0.406 nan 8.230 nan 0.000 0.436 68 K N 2.350 122.531 120.400 -0.365 0.000 2.426 68 K HA 0.499 4.820 4.320 0.000 0.000 0.251 68 K C -1.782 174.530 176.600 -0.480 0.000 0.941 68 K CA -0.801 55.325 56.287 -0.269 0.000 0.808 68 K CB 2.502 34.938 32.500 -0.105 0.000 1.265 68 K HN 0.259 nan 8.250 nan 0.000 0.432 69 Y N 1.261 121.513 120.300 -0.080 0.000 2.478 69 Y HA 0.239 4.789 4.550 0.000 0.000 0.329 69 Y C -1.941 173.875 175.900 -0.140 0.000 0.967 69 Y CA -2.564 55.472 58.100 -0.106 0.000 1.255 69 Y CB 0.955 39.349 38.460 -0.109 0.000 1.103 69 Y HN 0.487 nan 8.280 nan 0.000 0.497 70 P HA -0.115 nan 4.420 nan 0.000 0.219 70 P C -0.173 177.004 177.300 -0.205 0.000 1.146 70 P CA 1.483 64.478 63.100 -0.176 0.000 0.808 70 P CB 0.467 32.018 31.700 -0.249 0.000 0.779 71 I N 0.071 120.550 120.570 -0.151 0.000 2.339 71 I HA 0.231 4.401 4.170 0.000 0.000 0.290 71 I C 0.125 176.166 176.117 -0.126 0.000 0.994 71 I CA -0.537 60.669 61.300 -0.155 0.000 1.191 71 I CB 1.545 39.456 38.000 -0.149 0.000 1.343 71 I HN -0.207 nan 8.210 nan 0.000 0.458 72 E N 5.645 125.761 120.200 -0.141 0.000 2.199 72 E HA 0.357 4.707 4.350 0.000 0.000 0.265 72 E C -0.654 175.845 176.600 -0.167 0.000 0.882 72 E CA -0.750 55.504 56.400 -0.243 0.000 0.759 72 E CB 1.109 30.684 29.700 -0.208 0.000 1.148 72 E HN 0.559 nan 8.360 nan 0.000 0.412 73 H N 1.636 120.679 119.070 -0.046 0.000 2.820 73 H HA -0.218 4.338 4.556 0.000 0.000 0.295 73 H C 1.035 176.368 175.328 0.009 0.000 1.187 73 H CA 1.157 57.188 56.048 -0.029 0.000 1.144 73 H CB -1.492 28.251 29.762 -0.031 0.000 1.354 73 H HN 1.099 nan 8.280 nan 0.000 0.395 74 G N -0.752 108.074 108.800 0.043 0.000 2.179 74 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 74 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 74 G C 0.186 175.101 174.900 0.025 0.000 0.977 74 G CA 0.350 45.477 45.100 0.044 0.000 0.641 74 G HN 0.419 nan 8.290 nan 0.000 0.533 75 I N 1.429 122.010 120.570 0.017 0.000 2.377 75 I HA 0.434 4.604 4.170 0.000 0.000 0.293 75 I C 0.973 177.028 176.117 -0.103 0.000 0.987 75 I CA -1.557 59.740 61.300 -0.005 0.000 1.185 75 I CB 1.379 39.403 38.000 0.040 0.000 1.341 75 I HN -0.002 nan 8.210 nan 0.000 0.455 76 I N 5.626 126.082 120.570 -0.189 0.000 2.533 76 I HA 0.003 4.173 4.170 0.000 0.000 0.284 76 I C 1.390 177.202 176.117 -0.509 0.000 1.109 76 I CA 0.349 61.373 61.300 -0.459 0.000 1.412 76 I CB 0.760 38.282 38.000 -0.796 0.000 1.396 76 I HN 0.737 nan 8.210 nan 0.000 0.543 77 T N 0.670 114.955 114.554 -0.449 0.000 2.959 77 T HA 0.109 4.459 4.350 0.000 0.000 0.254 77 T C 0.563 175.061 174.700 -0.337 0.000 1.003 77 T CA -0.216 61.701 62.100 -0.305 0.000 0.950 77 T CB 0.172 68.959 68.868 -0.135 0.000 1.090 77 T HN 0.472 nan 8.240 nan 0.000 0.503 78 N N -0.127 118.312 118.700 -0.434 0.000 2.573 78 N HA 0.253 4.993 4.740 0.000 0.000 0.262 78 N C -0.566 174.742 175.510 -0.336 0.000 1.029 78 N CA -0.650 52.240 53.050 -0.266 0.000 0.882 78 N CB 0.973 39.373 38.487 -0.146 0.000 1.204 78 N HN 0.296 nan 8.380 nan 0.000 0.519 79 W N 1.759 123.064 121.300 0.009 0.000 2.402 79 W HA 0.007 4.667 4.660 0.000 0.000 0.286 79 W C 1.601 178.142 176.519 0.037 0.000 1.221 79 W CA 0.177 57.540 57.345 0.030 0.000 1.257 79 W CB 0.281 29.788 29.460 0.077 0.000 1.120 79 W HN 0.459 nan 8.180 nan 0.000 0.551 80 D N 0.173 120.696 120.400 0.205 0.000 2.117 80 D HA -0.160 4.480 4.640 0.000 0.000 0.198 80 D C 1.524 177.868 176.300 0.073 0.000 0.982 80 D CA 1.451 55.534 54.000 0.138 0.000 0.828 80 D CB -0.469 40.386 40.800 0.092 0.000 0.967 80 D HN 0.135 nan 8.370 nan 0.000 0.464 81 D N 0.017 120.418 120.400 0.001 0.000 2.178 81 D HA -0.108 4.532 4.640 0.000 0.000 0.202 81 D C 1.984 178.226 176.300 -0.098 0.000 0.974 81 D CA 0.429 54.399 54.000 -0.050 0.000 0.841 81 D CB -0.121 40.624 40.800 -0.092 0.000 0.953 81 D HN 0.120 nan 8.370 nan 0.000 0.478 82 M N 1.089 120.582 119.600 -0.179 0.000 2.175 82 M HA -0.099 4.381 4.480 0.000 0.000 0.264 82 M C 1.666 177.827 176.300 -0.230 0.000 1.063 82 M CA 1.397 56.447 55.300 -0.417 0.000 1.119 82 M CB -0.140 32.076 32.600 -0.639 0.000 1.377 82 M HN -0.094 nan 8.290 nan 0.000 0.415 83 E N -0.657 119.642 120.200 0.164 0.000 2.150 83 E HA -0.198 4.152 4.350 0.000 0.000 0.193 83 E C 1.921 178.808 176.600 0.479 0.000 0.985 83 E CA 1.018 57.732 56.400 0.523 0.000 0.814 83 E CB -0.064 29.891 29.700 0.424 0.000 0.752 83 E HN 0.542 nan 8.360 nan 0.000 0.466 84 K N 0.394 120.937 120.400 0.239 0.000 2.097 84 K HA -0.067 4.253 4.320 0.000 0.000 0.205 84 K C 2.119 178.873 176.600 0.257 0.000 1.050 84 K CA 0.792 57.211 56.287 0.221 0.000 0.938 84 K CB 0.013 32.563 32.500 0.082 0.000 0.718 84 K HN 0.133 nan 8.250 nan 0.000 0.442 85 I N -0.290 120.354 120.570 0.122 0.000 2.252 85 I HA -0.252 3.918 4.170 0.000 0.000 0.245 85 I C 2.084 178.337 176.117 0.228 0.000 1.102 85 I CA 0.961 62.334 61.300 0.122 0.000 1.385 85 I CB -0.229 37.710 38.000 -0.101 0.000 1.064 85 I HN 0.299 nan 8.210 nan 0.000 0.414 86 W N 0.698 122.077 121.300 0.131 0.000 2.358 86 W HA -0.206 4.454 4.660 0.000 0.000 0.303 86 W C 2.712 179.174 176.519 -0.096 0.000 1.208 86 W CA 1.594 58.849 57.345 -0.150 0.000 1.274 86 W CB -1.317 28.026 29.460 -0.195 0.000 1.138 86 W HN 0.330 nan 8.180 nan 0.000 0.515 87 H N -1.311 118.076 119.070 0.528 0.000 2.352 87 H HA -0.232 4.324 4.556 0.000 0.000 0.299 87 H C 2.260 177.893 175.328 0.508 0.000 1.097 87 H CA 2.668 59.138 56.048 0.703 0.000 1.311 87 H CB -0.509 29.662 29.762 0.682 0.000 1.377 87 H HN 0.101 nan 8.280 nan 0.000 0.504 88 H N -0.733 118.528 119.070 0.320 0.000 2.353 88 H HA -0.084 4.472 4.556 0.000 0.000 0.300 88 H C 2.028 177.342 175.328 -0.023 0.000 1.090 88 H CA 2.208 58.328 56.048 0.120 0.000 1.327 88 H CB -0.301 29.493 29.762 0.054 0.000 1.383 88 H HN 0.367 nan 8.280 nan 0.000 0.508 89 T N 0.217 114.767 114.554 -0.006 0.000 2.674 89 T HA -0.137 4.213 4.350 0.000 0.000 0.265 89 T C 1.610 176.145 174.700 -0.274 0.000 1.039 89 T CA 1.571 63.596 62.100 -0.126 0.000 1.150 89 T CB -0.455 68.350 68.868 -0.105 0.000 0.864 89 T HN 0.175 nan 8.240 nan 0.000 0.427 90 F N 0.327 120.143 119.950 -0.222 0.000 2.051 90 F HA 0.027 4.555 4.527 0.000 0.000 0.296 90 F C 2.201 177.714 175.800 -0.478 0.000 1.122 90 F CA 0.818 58.557 58.000 -0.435 0.000 1.201 90 F CB -1.055 37.544 39.000 -0.667 0.000 0.978 90 F HN 0.193 nan 8.300 nan 0.000 0.472 91 Y N -0.569 119.703 120.300 -0.046 0.000 2.269 91 Y HA -0.026 4.524 4.550 0.000 0.000 0.294 91 Y C 2.126 177.943 175.900 -0.139 0.000 1.120 91 Y CA 1.291 59.322 58.100 -0.114 0.000 1.159 91 Y CB -0.948 37.376 38.460 -0.228 0.000 1.024 91 Y HN 0.078 nan 8.280 nan 0.000 0.532 92 N N -0.724 117.909 118.700 -0.111 0.000 2.278 92 N HA -0.093 4.647 4.740 0.000 0.000 0.181 92 N C 1.551 176.880 175.510 -0.301 0.000 1.023 92 N CA 0.739 53.646 53.050 -0.239 0.000 0.862 92 N CB 0.149 38.366 38.487 -0.449 0.000 1.003 92 N HN 0.204 nan 8.380 nan 0.000 0.431 93 E N 1.126 121.073 120.200 -0.422 0.000 2.042 93 E HA 0.031 4.381 4.350 0.000 0.000 0.189 93 E C 1.999 178.517 176.600 -0.136 0.000 0.974 93 E CA 0.677 56.899 56.400 -0.297 0.000 0.806 93 E CB -0.054 29.440 29.700 -0.344 0.000 0.769 93 E HN 0.334 nan 8.360 nan 0.000 0.451 94 L N -0.109 121.036 121.223 -0.129 0.000 2.446 94 L HA 0.141 4.481 4.340 0.000 0.000 0.219 94 L C 0.201 177.083 176.870 0.019 0.000 1.116 94 L CA -0.100 54.704 54.840 -0.061 0.000 0.844 94 L CB -0.052 41.895 42.059 -0.188 0.000 0.970 94 L HN -0.009 nan 8.230 nan 0.000 0.457 95 R N 0.195 120.682 120.500 -0.022 0.000 3.264 95 R HA -0.138 4.202 4.340 0.000 0.000 0.251 95 R C -0.763 175.559 176.300 0.038 0.000 0.971 95 R CA 0.814 56.926 56.100 0.021 0.000 0.658 95 R CB -1.758 28.567 30.300 0.042 0.000 1.095 95 R HN 0.350 nan 8.270 nan 0.000 0.443 96 V N -3.754 116.138 119.914 -0.037 0.000 3.141 96 V HA 0.981 5.101 4.120 0.000 0.000 0.312 96 V C -0.289 175.710 176.094 -0.158 0.000 1.157 96 V CA -0.755 61.538 62.300 -0.013 0.000 1.041 96 V CB 2.640 34.435 31.823 -0.047 0.000 1.071 96 V HN 0.221 nan 8.190 nan 0.000 0.441 97 A N 1.893 124.694 122.820 -0.031 0.000 2.256 97 A HA 0.802 5.122 4.320 0.000 0.000 0.317 97 A C -1.674 175.820 177.584 -0.149 0.000 1.318 97 A CA -1.712 50.261 52.037 -0.106 0.000 0.894 97 A CB 0.902 19.917 19.000 0.024 0.000 1.165 97 A HN 0.759 nan 8.150 nan 0.000 0.525 98 P HA -0.233 nan 4.420 nan 0.000 0.216 98 P C 0.792 177.932 177.300 -0.267 0.000 1.154 98 P CA 1.717 64.451 63.100 -0.611 0.000 0.865 98 P CB 0.206 31.371 31.700 -0.891 0.000 0.789 99 E N -0.227 119.885 120.200 -0.146 0.000 2.267 99 E HA -0.194 4.156 4.350 0.000 0.000 0.197 99 E C 1.450 177.978 176.600 -0.119 0.000 0.998 99 E CA 1.101 57.449 56.400 -0.087 0.000 0.830 99 E CB -0.781 28.899 29.700 -0.033 0.000 0.751 99 E HN 0.508 nan 8.360 nan 0.000 0.491 100 E N -0.354 119.747 120.200 -0.165 0.000 2.472 100 E HA 0.064 4.414 4.350 0.000 0.000 0.196 100 E C -0.120 176.174 176.600 -0.511 0.000 1.033 100 E CA 0.091 56.300 56.400 -0.319 0.000 0.886 100 E CB 0.329 29.801 29.700 -0.380 0.000 0.944 100 E HN 0.333 nan 8.360 nan 0.000 0.492 101 H N 0.405 119.386 119.070 -0.147 0.000 2.589 101 H HA 0.293 4.849 4.556 0.000 0.000 0.351 101 H C -2.575 172.609 175.328 -0.240 0.000 1.074 101 H CA -2.440 53.518 56.048 -0.150 0.000 1.203 101 H CB 1.651 31.364 29.762 -0.081 0.000 1.558 101 H HN -0.112 nan 8.280 nan 0.000 0.522 102 P HA 0.058 nan 4.420 nan 0.000 0.268 102 P C -0.402 176.675 177.300 -0.372 0.000 1.205 102 P CA 0.164 62.898 63.100 -0.610 0.000 0.771 102 P CB 0.694 31.639 31.700 -1.258 0.000 0.858 103 T N 3.644 118.066 114.554 -0.219 0.000 2.840 103 T HA 0.424 4.774 4.350 0.000 0.000 0.287 103 T C -0.514 174.375 174.700 0.316 0.000 0.991 103 T CA -0.482 61.650 62.100 0.053 0.000 0.964 103 T CB 0.421 69.283 68.868 -0.009 0.000 0.954 103 T HN 0.235 nan 8.240 nan 0.000 0.438 104 L N 5.372 126.824 121.223 0.381 0.000 2.264 104 L HA 0.650 4.990 4.340 0.000 0.000 0.289 104 L C -1.194 175.758 176.870 0.137 0.000 1.044 104 L CA -0.617 54.431 54.840 0.347 0.000 0.807 104 L CB 0.335 42.530 42.059 0.227 0.000 1.192 104 L HN 0.559 nan 8.230 nan 0.000 0.425 105 L N 3.653 124.946 121.223 0.117 0.000 2.322 105 L HA 0.657 4.997 4.340 0.000 0.000 0.269 105 L C 0.153 177.068 176.870 0.075 0.000 1.012 105 L CA -0.695 54.185 54.840 0.066 0.000 0.815 105 L CB 2.286 44.361 42.059 0.027 0.000 1.295 105 L HN 0.614 nan 8.230 nan 0.000 0.438 106 T N -1.707 112.895 114.554 0.080 0.000 2.932 106 T HA 0.693 5.043 4.350 0.000 0.000 0.289 106 T C -0.763 173.976 174.700 0.065 0.000 1.039 106 T CA -0.744 61.388 62.100 0.053 0.000 1.024 106 T CB 2.097 70.987 68.868 0.037 0.000 1.090 106 T HN 0.741 nan 8.240 nan 0.000 0.496 107 E N 0.669 120.887 120.200 0.029 0.000 2.367 107 E HA 0.673 5.023 4.350 0.000 0.000 0.273 107 E C -0.735 175.854 176.600 -0.019 0.000 0.903 107 E CA -1.606 54.812 56.400 0.029 0.000 0.764 107 E CB 1.730 31.452 29.700 0.036 0.000 1.252 107 E HN 0.864 nan 8.360 nan 0.000 0.446 108 A N 2.225 125.032 122.820 -0.022 0.000 2.366 108 A HA 0.456 4.776 4.320 0.000 0.000 0.249 108 A C -2.237 175.244 177.584 -0.171 0.000 1.084 108 A CA -1.183 50.801 52.037 -0.088 0.000 0.794 108 A CB -0.407 18.580 19.000 -0.022 0.000 1.034 108 A HN 0.513 nan 8.150 nan 0.000 0.491 109 P HA 0.256 nan 4.420 nan 0.000 0.269 109 P C 0.128 177.286 177.300 -0.236 0.000 1.209 109 P CA 0.177 63.072 63.100 -0.342 0.000 0.776 109 P CB 0.218 31.594 31.700 -0.540 0.000 0.876 110 L N -2.207 118.937 121.223 -0.133 0.000 4.232 110 L HA -0.283 4.057 4.340 0.000 0.000 0.415 110 L C 0.495 177.356 176.870 -0.015 0.000 1.168 110 L CA -0.008 54.798 54.840 -0.057 0.000 0.966 110 L CB -2.042 39.998 42.059 -0.032 0.000 2.052 110 L HN 0.510 nan 8.230 nan 0.000 0.887 111 N N 1.751 120.441 118.700 -0.016 0.000 2.454 111 N HA 0.262 5.002 4.740 0.000 0.000 0.260 111 N C -2.079 173.459 175.510 0.048 0.000 1.218 111 N CA -0.878 52.189 53.050 0.029 0.000 0.904 111 N CB 0.727 39.236 38.487 0.037 0.000 1.065 111 N HN -0.060 nan 8.380 nan 0.000 0.462 112 P HA 0.014 nan 4.420 nan 0.000 0.266 112 P C 0.408 177.757 177.300 0.082 0.000 1.195 112 P CA -0.176 62.970 63.100 0.077 0.000 0.768 112 P CB 0.565 32.323 31.700 0.096 0.000 0.838 113 K N 2.456 122.894 120.400 0.064 0.000 2.063 113 K HA -0.163 4.157 4.320 0.000 0.000 0.208 113 K C 1.841 178.482 176.600 0.069 0.000 1.048 113 K CA 1.958 58.280 56.287 0.059 0.000 0.928 113 K CB -1.066 31.463 32.500 0.048 0.000 0.713 113 K HN 0.515 nan 8.250 nan 0.000 0.442 114 A N 2.045 124.908 122.820 0.071 0.000 2.019 114 A HA -0.196 4.125 4.320 0.000 0.000 0.219 114 A C 2.085 179.720 177.584 0.084 0.000 1.164 114 A CA 1.560 53.635 52.037 0.063 0.000 0.644 114 A CB -0.452 18.586 19.000 0.063 0.000 0.805 114 A HN 0.333 nan 8.150 nan 0.000 0.449 115 N N -0.039 118.759 118.700 0.162 0.000 2.135 115 N HA -0.155 4.585 4.740 0.000 0.000 0.186 115 N C 2.004 177.666 175.510 0.254 0.000 1.027 115 N CA 1.411 54.645 53.050 0.307 0.000 0.849 115 N CB -0.329 38.352 38.487 0.324 0.000 1.002 115 N HN 0.583 nan 8.380 nan 0.000 0.425 116 R N 0.795 121.396 120.500 0.167 0.000 2.091 116 R HA -0.099 4.241 4.340 0.000 0.000 0.238 116 R C 1.657 178.009 176.300 0.088 0.000 1.136 116 R CA 1.286 57.461 56.100 0.125 0.000 0.959 116 R CB 0.034 30.376 30.300 0.070 0.000 0.856 116 R HN 0.204 nan 8.270 nan 0.000 0.437 117 E N 0.672 120.911 120.200 0.064 0.000 2.077 117 E HA -0.214 4.136 4.350 0.000 0.000 0.193 117 E C 1.845 178.446 176.600 0.000 0.000 0.989 117 E CA 1.185 57.616 56.400 0.052 0.000 0.800 117 E CB -0.143 29.584 29.700 0.046 0.000 0.746 117 E HN 0.135 nan 8.360 nan 0.000 0.452 118 K N 0.665 120.999 120.400 -0.111 0.000 2.097 118 K HA 0.002 4.322 4.320 0.000 0.000 0.205 118 K C 2.146 178.623 176.600 -0.205 0.000 1.050 118 K CA 1.010 57.091 56.287 -0.343 0.000 0.938 118 K CB -0.217 31.715 32.500 -0.947 0.000 0.718 118 K HN 0.046 nan 8.250 nan 0.000 0.442 119 M N -0.445 119.176 119.600 0.035 0.000 2.086 119 M HA -0.172 4.308 4.480 0.000 0.000 0.261 119 M C 1.943 178.257 176.300 0.023 0.000 1.067 119 M CA 2.065 57.520 55.300 0.259 0.000 1.116 119 M CB -0.546 32.264 32.600 0.349 0.000 1.348 119 M HN 0.088 nan 8.290 nan 0.000 0.407 120 T N -0.064 114.481 114.554 -0.015 0.000 2.708 120 T HA -0.200 4.151 4.350 0.000 0.000 0.266 120 T C 1.835 176.455 174.700 -0.134 0.000 1.037 120 T CA 1.302 63.342 62.100 -0.101 0.000 1.146 120 T CB -0.322 68.560 68.868 0.023 0.000 0.865 120 T HN 0.402 nan 8.240 nan 0.000 0.435 121 Q N 0.699 120.484 119.800 -0.024 0.000 2.084 121 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 121 Q C 2.356 178.374 176.000 0.030 0.000 0.978 121 Q CA 1.423 57.250 55.803 0.040 0.000 0.844 121 Q CB -0.420 28.375 28.738 0.096 0.000 0.898 121 Q HN 0.553 nan 8.270 nan 0.000 0.426 122 I N 0.330 120.923 120.570 0.038 0.000 2.226 122 I HA -0.300 3.871 4.170 0.000 0.000 0.245 122 I C 2.504 178.691 176.117 0.117 0.000 1.100 122 I CA 0.819 62.192 61.300 0.122 0.000 1.374 122 I CB -0.272 37.920 38.000 0.319 0.000 1.057 122 I HN 0.235 nan 8.210 nan 0.000 0.413 123 M N -0.250 119.339 119.600 -0.018 0.000 2.117 123 M HA -0.194 4.286 4.480 0.000 0.000 0.262 123 M C 2.345 178.559 176.300 -0.143 0.000 1.065 123 M CA 2.030 57.266 55.300 -0.107 0.000 1.114 123 M CB -1.017 31.327 32.600 -0.427 0.000 1.361 123 M HN 0.130 nan 8.290 nan 0.000 0.408 124 F N 0.524 120.385 119.950 -0.148 0.000 2.149 124 F HA -0.087 4.440 4.527 0.000 0.000 0.294 124 F C 2.449 178.219 175.800 -0.049 0.000 1.095 124 F CA 1.179 59.076 58.000 -0.172 0.000 1.276 124 F CB -0.682 38.019 39.000 -0.498 0.000 1.023 124 F HN 0.255 nan 8.300 nan 0.000 0.480 125 E N -1.099 119.206 120.200 0.174 0.000 2.122 125 E HA -0.072 4.278 4.350 0.000 0.000 0.190 125 E C 1.960 178.580 176.600 0.033 0.000 0.977 125 E CA 1.473 57.948 56.400 0.124 0.000 0.820 125 E CB -0.127 29.655 29.700 0.136 0.000 0.770 125 E HN 0.262 nan 8.360 nan 0.000 0.462 126 T N -0.023 114.511 114.554 -0.033 0.000 2.983 126 T HA 0.030 4.380 4.350 0.000 0.000 0.250 126 T C 1.040 175.529 174.700 -0.352 0.000 1.037 126 T CA 0.600 62.567 62.100 -0.221 0.000 1.142 126 T CB -0.011 68.644 68.868 -0.355 0.000 0.876 126 T HN 0.033 nan 8.240 nan 0.000 0.455 127 F N 1.561 121.549 119.950 0.063 0.000 2.721 127 F HA 0.364 4.891 4.527 0.000 0.000 0.301 127 F C 0.922 176.679 175.800 -0.071 0.000 1.096 127 F CA -0.623 57.375 58.000 -0.003 0.000 1.308 127 F CB -0.769 38.184 39.000 -0.080 0.000 1.086 127 F HN 0.151 nan 8.300 nan 0.000 0.587 128 N N 0.319 119.079 118.700 0.101 0.000 2.725 128 N HA -0.160 4.581 4.740 0.000 0.000 0.249 128 N C -0.089 175.448 175.510 0.046 0.000 1.103 128 N CA 0.109 53.211 53.050 0.087 0.000 0.707 128 N CB -1.827 36.699 38.487 0.064 0.000 1.043 128 N HN 0.190 nan 8.380 nan 0.000 0.553 129 V N -1.651 118.251 119.914 -0.020 0.000 2.872 129 V HA 0.142 4.262 4.120 0.000 0.000 0.307 129 V C -0.507 175.599 176.094 0.020 0.000 1.072 129 V CA -0.647 61.589 62.300 -0.106 0.000 1.148 129 V CB 0.863 32.535 31.823 -0.252 0.000 0.954 129 V HN -0.010 nan 8.190 nan 0.000 0.490 130 P HA 0.219 nan 4.420 nan 0.000 0.227 130 P C 0.310 177.664 177.300 0.090 0.000 1.161 130 P CA 1.535 64.649 63.100 0.024 0.000 0.788 130 P CB 0.451 32.104 31.700 -0.077 0.000 0.822 131 A N -0.800 122.008 122.820 -0.021 0.000 2.601 131 A HA 0.767 5.088 4.320 0.000 0.000 0.291 131 A C -1.104 176.413 177.584 -0.110 0.000 1.075 131 A CA -0.555 51.496 52.037 0.023 0.000 0.671 131 A CB 1.067 19.957 19.000 -0.183 0.000 1.277 131 A HN 0.103 nan 8.150 nan 0.000 0.417 132 M N -0.597 119.099 119.600 0.160 0.000 2.949 132 M HA 0.858 5.338 4.480 0.000 0.000 0.270 132 M C -1.360 175.293 176.300 0.588 0.000 1.221 132 M CA -0.541 54.914 55.300 0.258 0.000 0.818 132 M CB 1.202 33.678 32.600 -0.207 0.000 1.635 132 M HN 1.387 nan 8.290 nan 0.000 0.492 133 Y N -0.416 120.096 120.300 0.354 0.000 2.558 133 Y HA 0.774 5.324 4.550 0.000 0.000 0.333 133 Y C -2.207 173.777 175.900 0.140 0.000 1.125 133 Y CA -0.946 57.293 58.100 0.231 0.000 1.039 133 Y CB 2.022 40.605 38.460 0.206 0.000 1.331 133 Y HN 0.770 nan 8.280 nan 0.000 0.456 134 V N 4.867 124.572 119.914 -0.348 0.000 2.407 134 V HA 0.876 4.996 4.120 0.000 0.000 0.291 134 V C -0.347 175.583 176.094 -0.273 0.000 1.018 134 V CA -0.298 61.896 62.300 -0.177 0.000 0.842 134 V CB 0.979 32.728 31.823 -0.123 0.000 0.996 134 V HN 0.892 nan 8.190 nan 0.000 0.426 135 A N 5.293 128.113 122.820 -0.000 0.000 2.337 135 A HA 0.878 5.198 4.320 0.000 0.000 0.331 135 A C -0.471 177.106 177.584 -0.012 0.000 1.137 135 A CA -0.779 51.296 52.037 0.063 0.000 0.807 135 A CB 0.902 20.022 19.000 0.200 0.000 1.250 135 A HN 0.778 nan 8.150 nan 0.000 0.468 136 I N 2.036 122.580 120.570 -0.045 0.000 2.452 136 I HA -0.013 4.157 4.170 0.000 0.000 0.287 136 I C 1.426 177.480 176.117 -0.105 0.000 1.079 136 I CA 0.094 61.342 61.300 -0.086 0.000 1.387 136 I CB 0.896 38.826 38.000 -0.116 0.000 1.404 136 I HN 0.898 nan 8.210 nan 0.000 0.522 137 Q N 4.787 124.537 119.800 -0.084 0.000 2.062 137 Q HA -0.283 4.058 4.340 0.000 0.000 0.209 137 Q C 2.301 178.242 176.000 -0.098 0.000 0.996 137 Q CA 2.399 58.160 55.803 -0.071 0.000 0.859 137 Q CB -0.198 28.517 28.738 -0.040 0.000 0.920 137 Q HN 0.919 nan 8.270 nan 0.000 0.415 138 A N 0.092 122.841 122.820 -0.117 0.000 1.940 138 A HA -0.159 4.161 4.320 0.000 0.000 0.219 138 A C 2.318 179.799 177.584 -0.172 0.000 1.176 138 A CA 1.512 53.477 52.037 -0.119 0.000 0.631 138 A CB -0.664 18.263 19.000 -0.122 0.000 0.814 138 A HN 0.243 nan 8.150 nan 0.000 0.446 139 V N 0.071 119.841 119.914 -0.240 0.000 2.427 139 V HA -0.228 3.892 4.120 0.000 0.000 0.248 139 V C 2.503 178.255 176.094 -0.570 0.000 1.051 139 V CA 1.782 63.832 62.300 -0.417 0.000 1.048 139 V CB -0.701 30.848 31.823 -0.456 0.000 0.666 139 V HN 0.579 nan 8.190 nan 0.000 0.456 140 L N -0.290 120.714 121.223 -0.364 0.000 2.131 140 L HA -0.140 4.200 4.340 0.000 0.000 0.210 140 L C 2.606 179.406 176.870 -0.115 0.000 1.092 140 L CA 1.425 56.120 54.840 -0.243 0.000 0.759 140 L CB -0.647 41.327 42.059 -0.142 0.000 0.903 140 L HN 0.310 nan 8.230 nan 0.000 0.435 141 S N 0.200 115.843 115.700 -0.094 0.000 2.368 141 S HA -0.180 4.290 4.470 0.000 0.000 0.225 141 S C 1.849 176.442 174.600 -0.010 0.000 1.030 141 S CA 1.259 59.443 58.200 -0.028 0.000 0.999 141 S CB -0.290 62.896 63.200 -0.023 0.000 0.844 141 S HN 0.250 nan 8.310 nan 0.000 0.459 142 L N 0.845 122.038 121.223 -0.050 0.000 2.056 142 L HA -0.002 4.338 4.340 0.000 0.000 0.207 142 L C 1.877 178.830 176.870 0.139 0.000 1.078 142 L CA 1.671 56.520 54.840 0.014 0.000 0.749 142 L CB -0.790 41.252 42.059 -0.028 0.000 0.901 142 L HN 0.414 nan 8.230 nan 0.000 0.433 143 Y N -0.838 119.435 120.300 -0.044 0.000 2.274 143 Y HA -0.245 4.305 4.550 0.000 0.000 0.290 143 Y C 2.468 178.336 175.900 -0.053 0.000 1.145 143 Y CA 0.195 58.259 58.100 -0.060 0.000 1.203 143 Y CB -0.327 38.078 38.460 -0.093 0.000 0.984 143 Y HN 0.383 nan 8.280 nan 0.000 0.533 144 A N 0.044 122.937 122.820 0.122 0.000 2.076 144 A HA -0.200 4.120 4.320 0.000 0.000 0.220 144 A C 2.139 179.757 177.584 0.057 0.000 1.160 144 A CA 1.838 53.915 52.037 0.068 0.000 0.653 144 A CB -0.704 18.334 19.000 0.063 0.000 0.801 144 A HN 0.450 nan 8.150 nan 0.000 0.455 145 S N -2.004 113.733 115.700 0.062 0.000 2.577 145 S HA 0.408 4.878 4.470 0.000 0.000 0.219 145 S C 1.174 175.794 174.600 0.034 0.000 0.962 145 S CA 0.826 59.053 58.200 0.046 0.000 0.921 145 S CB -0.374 62.854 63.200 0.045 0.000 0.789 145 S HN 1.896 nan 8.310 nan 0.000 0.497 146 G N 1.867 110.685 108.800 0.030 0.000 2.246 146 G HA2 -0.204 3.756 3.960 0.000 0.000 0.273 146 G HA3 -0.204 3.756 3.960 0.000 0.000 0.273 146 G C -0.131 174.766 174.900 -0.005 0.000 1.055 146 G CA -0.149 44.947 45.100 -0.007 0.000 0.851 146 G HN 0.524 nan 8.290 nan 0.000 0.500 147 R N -1.290 119.231 120.500 0.034 0.000 2.837 147 R HA 0.768 5.108 4.340 0.000 0.000 0.271 147 R C 0.867 177.224 176.300 0.096 0.000 0.993 147 R CA -0.059 56.063 56.100 0.036 0.000 0.931 147 R CB 1.164 31.490 30.300 0.043 0.000 1.206 147 R HN 0.501 nan 8.270 nan 0.000 0.474 148 T N -3.780 110.809 114.554 0.058 0.000 3.043 148 T HA 0.228 4.578 4.350 0.000 0.000 0.272 148 T C 0.155 174.887 174.700 0.053 0.000 0.990 148 T CA -0.067 62.112 62.100 0.132 0.000 0.897 148 T CB 0.473 69.364 68.868 0.037 0.000 1.111 148 T HN 0.351 nan 8.240 nan 0.000 0.529 149 T N 1.043 115.599 114.554 0.004 0.000 2.881 149 T HA 0.744 5.094 4.350 0.000 0.000 0.290 149 T C -0.184 174.533 174.700 0.027 0.000 1.000 149 T CA -0.104 61.985 62.100 -0.018 0.000 0.978 149 T CB 1.637 70.438 68.868 -0.112 0.000 0.997 149 T HN 0.753 nan 8.240 nan 0.000 0.443 150 G N 1.575 110.399 108.800 0.040 0.000 2.341 150 G HA2 0.400 4.360 3.960 0.000 0.000 0.293 150 G HA3 0.400 4.360 3.960 0.000 0.000 0.293 150 G C -2.155 172.748 174.900 0.005 0.000 1.298 150 G CA -0.845 44.274 45.100 0.031 0.000 0.868 150 G HN 0.846 nan 8.290 nan 0.000 0.540 151 I N 0.449 121.014 120.570 -0.008 0.000 2.436 151 I HA 0.670 4.840 4.170 0.000 0.000 0.289 151 I C -0.627 175.478 176.117 -0.020 0.000 1.010 151 I CA -1.105 60.176 61.300 -0.031 0.000 1.098 151 I CB 1.698 39.664 38.000 -0.057 0.000 1.266 151 I HN 0.367 nan 8.210 nan 0.000 0.434 152 V N 7.841 127.737 119.914 -0.031 0.000 2.427 152 V HA 0.316 4.436 4.120 0.000 0.000 0.286 152 V C -0.292 175.795 176.094 -0.012 0.000 1.034 152 V CA -0.671 61.617 62.300 -0.021 0.000 0.893 152 V CB 1.542 33.342 31.823 -0.038 0.000 0.982 152 V HN 0.549 nan 8.190 nan 0.000 0.452 153 L N 4.422 125.645 121.223 0.000 0.000 2.264 153 L HA 0.609 4.949 4.340 0.000 0.000 0.287 153 L C -0.620 176.254 176.870 0.007 0.000 1.039 153 L CA 0.178 55.020 54.840 0.002 0.000 0.829 153 L CB 0.936 42.996 42.059 0.002 0.000 1.211 153 L HN 0.681 nan 8.230 nan 0.000 0.427 154 D N 2.657 123.069 120.400 0.020 0.000 2.349 154 D HA 0.444 5.084 4.640 0.000 0.000 0.232 154 D C -1.162 175.155 176.300 0.029 0.000 1.071 154 D CA 0.157 54.173 54.000 0.027 0.000 0.832 154 D CB 1.385 42.206 40.800 0.035 0.000 1.086 154 D HN 0.412 nan 8.370 nan 0.000 0.504 155 S N 2.583 118.289 115.700 0.010 0.000 2.659 155 S HA 0.734 5.204 4.470 0.000 0.000 0.312 155 S C 0.191 174.790 174.600 -0.001 0.000 1.114 155 S CA -0.420 57.778 58.200 -0.003 0.000 1.063 155 S CB 0.775 63.965 63.200 -0.016 0.000 0.996 155 S HN 0.518 nan 8.310 nan 0.000 0.478 156 G N 2.762 111.563 108.800 0.001 0.000 3.310 156 G HA2 0.247 4.207 3.960 0.000 0.000 0.176 156 G HA3 0.247 4.207 3.960 0.000 0.000 0.176 156 G C 0.196 175.087 174.900 -0.015 0.000 1.307 156 G CA 0.018 45.114 45.100 -0.007 0.000 0.935 156 G HN 0.622 nan 8.290 nan 0.000 0.628 157 D N -1.568 118.819 120.400 -0.022 0.000 2.277 157 D HA 0.154 4.794 4.640 0.000 0.000 0.209 157 D C 2.106 178.377 176.300 -0.049 0.000 0.970 157 D CA 1.350 55.329 54.000 -0.035 0.000 0.874 157 D CB 0.119 40.893 40.800 -0.044 0.000 0.982 157 D HN 0.367 nan 8.370 nan 0.000 0.504 158 G N -0.516 108.257 108.800 -0.046 0.000 2.759 158 G HA2 0.327 4.287 3.960 0.000 0.000 0.208 158 G HA3 0.327 4.287 3.960 0.000 0.000 0.208 158 G C -0.112 174.823 174.900 0.059 0.000 1.076 158 G CA 0.212 45.280 45.100 -0.053 0.000 0.789 158 G HN 0.205 nan 8.290 nan 0.000 0.546 159 V N -0.155 119.778 119.914 0.030 0.000 3.178 159 V HA 0.749 4.869 4.120 0.000 0.000 0.302 159 V C -1.541 174.508 176.094 -0.075 0.000 1.262 159 V CA -0.410 61.881 62.300 -0.014 0.000 1.030 159 V CB 2.370 34.199 31.823 0.011 0.000 1.074 159 V HN 0.016 nan 8.190 nan 0.000 0.438 160 T N 3.499 117.934 114.554 -0.198 0.000 2.848 160 T HA 0.722 5.072 4.350 0.000 0.000 0.285 160 T C -1.395 173.121 174.700 -0.306 0.000 0.995 160 T CA -0.231 61.771 62.100 -0.164 0.000 0.970 160 T CB 1.037 69.823 68.868 -0.135 0.000 0.976 160 T HN 0.834 nan 8.240 nan 0.000 0.441 161 H N 1.222 120.261 119.070 -0.051 0.000 2.821 161 H HA 0.543 5.099 4.556 0.000 0.000 0.373 161 H C -0.358 174.932 175.328 -0.063 0.000 1.165 161 H CA -0.869 55.143 56.048 -0.059 0.000 1.154 161 H CB 1.418 31.146 29.762 -0.056 0.000 1.765 161 H HN 0.316 nan 8.280 nan 0.000 0.549 162 N N 1.269 120.014 118.700 0.075 0.000 2.399 162 N HA 0.331 5.071 4.740 0.000 0.000 0.280 162 N C -1.486 174.012 175.510 -0.019 0.000 1.008 162 N CA -0.318 52.734 53.050 0.004 0.000 0.894 162 N CB 2.279 40.749 38.487 -0.028 0.000 1.273 162 N HN 0.182 nan 8.380 nan 0.000 0.486 163 V N 4.302 124.187 119.914 -0.049 0.000 2.409 163 V HA 0.391 4.511 4.120 0.000 0.000 0.290 163 V C -2.390 173.643 176.094 -0.102 0.000 1.017 163 V CA -1.714 60.528 62.300 -0.096 0.000 0.841 163 V CB 1.976 33.725 31.823 -0.122 0.000 1.003 163 V HN 0.465 nan 8.190 nan 0.000 0.426 164 P HA 0.544 nan 4.420 nan 0.000 0.286 164 P C -0.804 176.438 177.300 -0.097 0.000 1.269 164 P CA -0.117 62.923 63.100 -0.099 0.000 0.787 164 P CB 0.878 32.506 31.700 -0.119 0.000 0.920 165 I N 3.302 123.852 120.570 -0.033 0.000 2.533 165 I HA 0.354 4.524 4.170 0.000 0.000 0.290 165 I C -1.048 175.142 176.117 0.120 0.000 1.056 165 I CA -0.894 60.404 61.300 -0.004 0.000 1.057 165 I CB 2.026 39.999 38.000 -0.044 0.000 1.240 165 I HN 0.276 nan 8.210 nan 0.000 0.423 166 Y N 5.506 125.835 120.300 0.049 0.000 2.338 166 Y HA 0.296 4.847 4.550 0.000 0.000 0.328 166 Y C 0.195 176.173 175.900 0.130 0.000 0.965 166 Y CA -0.631 57.524 58.100 0.091 0.000 1.208 166 Y CB 0.786 39.315 38.460 0.114 0.000 1.132 166 Y HN 0.588 nan 8.280 nan 0.000 0.469 167 E N 4.335 124.369 120.200 -0.277 0.000 2.269 167 E HA -0.265 4.085 4.350 0.000 0.000 0.223 167 E C 1.132 177.776 176.600 0.073 0.000 1.244 167 E CA 1.348 57.661 56.400 -0.145 0.000 0.713 167 E CB -1.392 28.180 29.700 -0.213 0.000 1.178 167 E HN 1.227 nan 8.360 nan 0.000 0.370 168 G N -0.379 108.507 108.800 0.144 0.000 2.234 168 G HA2 -0.399 3.561 3.960 0.000 0.000 0.260 168 G HA3 -0.399 3.561 3.960 0.000 0.000 0.260 168 G C -0.125 174.888 174.900 0.187 0.000 0.987 168 G CA 0.467 45.696 45.100 0.214 0.000 0.625 168 G HN 0.419 nan 8.290 nan 0.000 0.532 169 Y N 2.140 122.485 120.300 0.074 0.000 2.367 169 Y HA 0.648 5.198 4.550 0.000 0.000 0.342 169 Y C 0.392 176.314 175.900 0.037 0.000 0.979 169 Y CA -0.995 57.144 58.100 0.065 0.000 1.161 169 Y CB 0.746 39.265 38.460 0.098 0.000 1.155 169 Y HN 0.604 nan 8.280 nan 0.000 0.503 170 A N 7.472 129.995 122.820 -0.494 0.000 2.347 170 A HA 0.362 4.682 4.320 0.000 0.000 0.287 170 A C -0.642 176.423 177.584 -0.865 0.000 1.199 170 A CA -0.655 51.082 52.037 -0.501 0.000 0.851 170 A CB -0.173 18.628 19.000 -0.330 0.000 1.118 170 A HN 0.750 nan 8.150 nan 0.000 0.525 171 L N 6.135 126.982 121.223 -0.627 0.000 2.600 171 L HA 0.095 4.435 4.340 0.000 0.000 0.278 171 L C -0.945 175.598 176.870 -0.545 0.000 1.139 171 L CA -0.707 53.767 54.840 -0.610 0.000 0.933 171 L CB 0.283 42.060 42.059 -0.470 0.000 1.266 171 L HN 0.613 nan 8.230 nan 0.000 0.471 172 P HA -0.194 nan 4.420 nan 0.000 0.216 172 P C 1.221 178.419 177.300 -0.169 0.000 1.150 172 P CA 1.524 64.495 63.100 -0.216 0.000 0.837 172 P CB -0.130 31.531 31.700 -0.066 0.000 0.786 173 H N -0.994 118.051 119.070 -0.041 0.000 2.559 173 H HA 0.323 4.879 4.556 0.000 0.000 0.273 173 H C 1.299 176.600 175.328 -0.045 0.000 1.000 173 H CA 0.948 56.977 56.048 -0.030 0.000 1.195 173 H CB -0.490 29.263 29.762 -0.015 0.000 1.368 173 H HN 0.117 nan 8.280 nan 0.000 0.592 174 A N 1.297 123.898 122.820 -0.364 0.000 2.390 174 A HA 0.276 4.596 4.320 0.000 0.000 0.232 174 A C 1.005 178.497 177.584 -0.154 0.000 1.233 174 A CA -0.498 51.410 52.037 -0.215 0.000 0.907 174 A CB 0.043 18.879 19.000 -0.274 0.000 0.967 174 A HN 0.200 nan 8.150 nan 0.000 0.512 175 I N 2.100 122.581 120.570 -0.148 0.000 2.556 175 I HA 0.089 4.259 4.170 0.000 0.000 0.284 175 I C -0.173 175.924 176.117 -0.034 0.000 1.114 175 I CA 0.340 61.586 61.300 -0.090 0.000 1.418 175 I CB 0.742 38.688 38.000 -0.091 0.000 1.394 175 I HN 0.213 nan 8.210 nan 0.000 0.552 176 M N 7.096 126.689 119.600 -0.012 0.000 2.364 176 M HA 0.448 4.928 4.480 0.000 0.000 0.334 176 M C -0.406 175.900 176.300 0.010 0.000 1.107 176 M CA -0.463 54.827 55.300 -0.017 0.000 0.988 176 M CB 1.740 34.311 32.600 -0.048 0.000 1.673 176 M HN 0.524 nan 8.290 nan 0.000 0.441 177 R N 2.741 123.212 120.500 -0.048 0.000 2.513 177 R HA 0.679 5.019 4.340 0.000 0.000 0.301 177 R C -2.089 174.081 176.300 -0.216 0.000 0.968 177 R CA -0.705 55.276 56.100 -0.199 0.000 0.872 177 R CB 1.585 31.790 30.300 -0.158 0.000 1.177 177 R HN 0.616 nan 8.270 nan 0.000 0.444 178 L N 3.878 124.940 121.223 -0.268 0.000 2.325 178 L HA 0.339 4.679 4.340 0.000 0.000 0.281 178 L C -0.541 176.202 176.870 -0.211 0.000 1.004 178 L CA -0.133 54.587 54.840 -0.201 0.000 0.823 178 L CB 1.723 43.680 42.059 -0.171 0.000 1.236 178 L HN 0.681 nan 8.230 nan 0.000 0.415 179 D N 6.088 126.379 120.400 -0.183 0.000 2.801 179 D HA 0.173 4.813 4.640 0.000 0.000 0.232 179 D C -1.128 175.109 176.300 -0.106 0.000 1.128 179 D CA 0.327 54.225 54.000 -0.170 0.000 1.003 179 D CB -0.130 40.541 40.800 -0.214 0.000 1.110 179 D HN 0.530 nan 8.370 nan 0.000 0.477 180 L N 0.870 122.034 121.223 -0.098 0.000 2.588 180 L HA 0.601 4.941 4.340 0.000 0.000 0.263 180 L C -1.595 175.232 176.870 -0.072 0.000 0.935 180 L CA -0.279 54.513 54.840 -0.081 0.000 0.891 180 L CB 1.522 43.514 42.059 -0.112 0.000 1.318 180 L HN 0.137 nan 8.230 nan 0.000 0.409 181 A N 2.840 125.634 122.820 -0.042 0.000 3.136 181 A HA 0.680 5.000 4.320 0.000 0.000 0.299 181 A C 0.823 178.405 177.584 -0.002 0.000 1.197 181 A CA 0.127 52.149 52.037 -0.026 0.000 0.640 181 A CB 0.098 19.085 19.000 -0.022 0.000 1.440 181 A HN 0.849 nan 8.150 nan 0.000 0.614 182 G N -0.203 108.602 108.800 0.009 0.000 2.513 182 G HA2 -0.286 3.675 3.960 0.000 0.000 0.219 182 G HA3 -0.286 3.675 3.960 0.000 0.000 0.219 182 G C 1.479 176.385 174.900 0.010 0.000 1.160 182 G CA 1.714 46.829 45.100 0.024 0.000 0.767 182 G HN 0.827 nan 8.290 nan 0.000 0.571 183 R N 0.453 120.941 120.500 -0.021 0.000 2.091 183 R HA -0.086 4.254 4.340 0.000 0.000 0.238 183 R C 2.104 178.395 176.300 -0.015 0.000 1.136 183 R CA 1.858 57.937 56.100 -0.036 0.000 0.959 183 R CB -0.280 29.971 30.300 -0.082 0.000 0.856 183 R HN 0.365 nan 8.270 nan 0.000 0.437 184 D N 0.331 120.727 120.400 -0.007 0.000 2.178 184 D HA -0.140 4.500 4.640 0.000 0.000 0.202 184 D C 1.947 178.274 176.300 0.045 0.000 0.974 184 D CA 0.987 54.992 54.000 0.008 0.000 0.841 184 D CB 0.060 40.851 40.800 -0.015 0.000 0.953 184 D HN 0.340 nan 8.370 nan 0.000 0.478 185 L N 0.843 122.094 121.223 0.047 0.000 2.093 185 L HA -0.108 4.232 4.340 0.000 0.000 0.208 185 L C 2.585 179.516 176.870 0.101 0.000 1.085 185 L CA 0.957 55.852 54.840 0.092 0.000 0.755 185 L CB -0.680 41.441 42.059 0.104 0.000 0.904 185 L HN -0.011 nan 8.230 nan 0.000 0.435 186 T N -0.814 113.771 114.554 0.051 0.000 2.708 186 T HA -0.166 4.184 4.350 0.000 0.000 0.266 186 T C 1.459 176.160 174.700 0.002 0.000 1.037 186 T CA 1.429 63.533 62.100 0.007 0.000 1.146 186 T CB -0.203 68.656 68.868 -0.015 0.000 0.865 186 T HN 0.295 nan 8.240 nan 0.000 0.435 187 D N -0.008 120.409 120.400 0.028 0.000 2.178 187 D HA -0.074 4.566 4.640 0.000 0.000 0.201 187 D C 1.677 178.023 176.300 0.077 0.000 0.980 187 D CA 0.879 54.901 54.000 0.037 0.000 0.842 187 D CB -0.284 40.540 40.800 0.039 0.000 0.948 187 D HN 0.409 nan 8.370 nan 0.000 0.472 188 Y N 1.083 121.370 120.300 -0.023 0.000 2.220 188 Y HA -0.094 4.456 4.550 0.000 0.000 0.291 188 Y C 2.065 177.947 175.900 -0.031 0.000 1.129 188 Y CA 0.662 58.752 58.100 -0.016 0.000 1.161 188 Y CB -0.392 38.067 38.460 -0.001 0.000 0.997 188 Y HN -0.101 nan 8.280 nan 0.000 0.522 189 L N 0.050 121.218 121.223 -0.092 0.000 2.083 189 L HA -0.208 4.132 4.340 0.000 0.000 0.209 189 L C 2.145 178.880 176.870 -0.225 0.000 1.083 189 L CA 1.782 56.498 54.840 -0.207 0.000 0.752 189 L CB -0.683 41.292 42.059 -0.139 0.000 0.899 189 L HN 0.307 nan 8.230 nan 0.000 0.433 190 M N -0.787 118.718 119.600 -0.158 0.000 2.086 190 M HA -0.248 4.232 4.480 0.000 0.000 0.261 190 M C 2.330 178.607 176.300 -0.038 0.000 1.067 190 M CA 2.040 57.280 55.300 -0.101 0.000 1.116 190 M CB -0.403 32.178 32.600 -0.031 0.000 1.348 190 M HN 0.227 nan 8.290 nan 0.000 0.407 191 K N 1.450 121.798 120.400 -0.087 0.000 2.009 191 K HA -0.188 4.132 4.320 0.000 0.000 0.210 191 K C 1.766 178.278 176.600 -0.146 0.000 1.049 191 K CA 1.866 58.100 56.287 -0.090 0.000 0.929 191 K CB -0.381 32.069 32.500 -0.083 0.000 0.714 191 K HN 0.516 nan 8.250 nan 0.000 0.440 192 I N -1.404 118.978 120.570 -0.312 0.000 2.676 192 I HA -0.138 4.032 4.170 0.000 0.000 0.259 192 I C 1.824 177.868 176.117 -0.122 0.000 1.194 192 I CA 0.953 62.084 61.300 -0.281 0.000 1.473 192 I CB -0.226 37.494 38.000 -0.466 0.000 1.096 192 I HN 0.093 nan 8.210 nan 0.000 0.443 193 L N 0.936 122.130 121.223 -0.048 0.000 2.156 193 L HA -0.084 4.257 4.340 0.000 0.000 0.208 193 L C 2.622 179.637 176.870 0.241 0.000 1.095 193 L CA 1.374 56.303 54.840 0.148 0.000 0.770 193 L CB -0.603 41.554 42.059 0.163 0.000 0.914 193 L HN 0.271 nan 8.230 nan 0.000 0.439 194 T N -0.711 113.945 114.554 0.170 0.000 2.821 194 T HA -0.152 4.198 4.350 0.000 0.000 0.267 194 T C 1.622 176.333 174.700 0.018 0.000 1.046 194 T CA 1.128 63.301 62.100 0.122 0.000 1.139 194 T CB -0.097 68.826 68.868 0.092 0.000 0.871 194 T HN 0.397 nan 8.240 nan 0.000 0.454 195 E N 0.717 120.905 120.200 -0.020 0.000 2.268 195 E HA -0.087 4.263 4.350 0.000 0.000 0.195 195 E C 2.186 178.739 176.600 -0.078 0.000 0.995 195 E CA 0.539 56.906 56.400 -0.054 0.000 0.836 195 E CB -0.078 29.579 29.700 -0.072 0.000 0.763 195 E HN 0.277 nan 8.360 nan 0.000 0.491 196 R N -0.353 120.096 120.500 -0.085 0.000 2.307 196 R HA -0.039 4.301 4.340 0.000 0.000 0.199 196 R C 1.137 177.269 176.300 -0.280 0.000 1.000 196 R CA 1.066 57.074 56.100 -0.153 0.000 1.023 196 R CB 0.206 30.433 30.300 -0.121 0.000 0.908 196 R HN 0.251 nan 8.270 nan 0.000 0.473 197 G N -1.866 106.795 108.800 -0.233 0.000 2.380 197 G HA2 -0.230 3.730 3.960 0.000 0.000 0.197 197 G HA3 -0.230 3.730 3.960 0.000 0.000 0.197 197 G C -0.392 174.367 174.900 -0.234 0.000 1.001 197 G CA -0.210 44.728 45.100 -0.270 0.000 0.668 197 G HN 0.162 nan 8.290 nan 0.000 0.483 198 Y N 1.212 121.498 120.300 -0.024 0.000 2.260 198 Y HA 0.686 5.236 4.550 0.000 0.000 0.339 198 Y C 1.010 176.815 175.900 -0.159 0.000 1.317 198 Y CA -0.243 57.797 58.100 -0.101 0.000 1.514 198 Y CB 1.107 39.559 38.460 -0.014 0.000 1.382 198 Y HN 0.133 nan 8.280 nan 0.000 0.581 199 S N 0.997 116.581 115.700 -0.194 0.000 2.756 199 S HA 0.598 5.068 4.470 0.000 0.000 0.303 199 S C -1.797 172.540 174.600 -0.437 0.000 1.135 199 S CA -0.507 57.572 58.200 -0.203 0.000 1.066 199 S CB -0.555 62.564 63.200 -0.136 0.000 1.008 199 S HN 0.392 nan 8.310 nan 0.000 0.482 200 F N 4.605 124.572 119.950 0.028 0.000 2.513 200 F HA 0.379 4.906 4.527 0.000 0.000 0.358 200 F C 0.840 176.642 175.800 0.002 0.000 1.118 200 F CA -0.615 57.389 58.000 0.007 0.000 1.037 200 F CB 1.731 40.726 39.000 -0.010 0.000 1.276 200 F HN 0.434 nan 8.300 nan 0.000 0.446 201 V N -1.807 118.188 119.914 0.135 0.000 3.165 201 V HA 0.159 4.280 4.120 0.000 0.000 0.231 201 V C 0.895 177.031 176.094 0.070 0.000 1.365 201 V CA 0.493 62.845 62.300 0.086 0.000 1.286 201 V CB 0.063 31.914 31.823 0.047 0.000 1.081 201 V HN 0.511 nan 8.190 nan 0.000 0.477 202 T N 0.670 115.262 114.554 0.063 0.000 2.734 202 T HA 0.135 4.485 4.350 0.000 0.000 0.314 202 T C 1.476 176.213 174.700 0.061 0.000 1.057 202 T CA 0.995 63.125 62.100 0.051 0.000 1.047 202 T CB 0.730 69.623 68.868 0.040 0.000 0.991 202 T HN 0.790 nan 8.240 nan 0.000 0.540 203 T N -0.996 113.588 114.554 0.049 0.000 2.788 203 T HA -0.042 4.308 4.350 0.000 0.000 0.268 203 T C 2.302 177.035 174.700 0.054 0.000 1.044 203 T CA 0.887 63.016 62.100 0.049 0.000 1.139 203 T CB -0.914 67.980 68.868 0.043 0.000 0.867 203 T HN 0.845 nan 8.240 nan 0.000 0.454 204 A N 2.034 124.887 122.820 0.055 0.000 1.898 204 A HA -0.049 4.271 4.320 0.000 0.000 0.216 204 A C 2.274 179.913 177.584 0.092 0.000 1.181 204 A CA 1.440 53.513 52.037 0.060 0.000 0.620 204 A CB -0.624 18.407 19.000 0.051 0.000 0.819 204 A HN 0.657 nan 8.150 nan 0.000 0.442 205 E N -0.874 119.400 120.200 0.123 0.000 2.268 205 E HA -0.147 4.203 4.350 0.000 0.000 0.195 205 E C 2.159 178.861 176.600 0.169 0.000 0.995 205 E CA 0.782 57.322 56.400 0.233 0.000 0.836 205 E CB -0.105 29.767 29.700 0.285 0.000 0.763 205 E HN 0.616 nan 8.360 nan 0.000 0.491 206 R N 1.024 121.577 120.500 0.090 0.000 2.090 206 R HA -0.113 4.227 4.340 0.000 0.000 0.228 206 R C 1.874 178.172 176.300 -0.003 0.000 1.110 206 R CA 0.985 57.102 56.100 0.027 0.000 0.973 206 R CB 0.219 30.536 30.300 0.028 0.000 0.869 206 R HN 0.007 nan 8.270 nan 0.000 0.440 207 E N 0.648 120.863 120.200 0.025 0.000 2.150 207 E HA -0.156 4.194 4.350 0.000 0.000 0.193 207 E C 2.001 178.606 176.600 0.008 0.000 0.985 207 E CA 0.958 57.369 56.400 0.019 0.000 0.814 207 E CB -0.055 29.668 29.700 0.037 0.000 0.752 207 E HN 0.464 nan 8.360 nan 0.000 0.466 208 I N 0.463 121.050 120.570 0.028 0.000 2.179 208 I HA -0.245 3.925 4.170 0.000 0.000 0.242 208 I C 2.382 178.391 176.117 -0.181 0.000 1.088 208 I CA 0.783 62.099 61.300 0.027 0.000 1.357 208 I CB -0.265 37.829 38.000 0.156 0.000 1.051 208 I HN -0.063 nan 8.210 nan 0.000 0.409 209 V N 0.880 120.616 119.914 -0.297 0.000 2.407 209 V HA -0.292 3.828 4.120 0.000 0.000 0.248 209 V C 2.617 178.551 176.094 -0.266 0.000 1.055 209 V CA 1.964 63.994 62.300 -0.450 0.000 1.049 209 V CB -0.838 30.706 31.823 -0.465 0.000 0.662 209 V HN 0.432 nan 8.190 nan 0.000 0.455 210 R N 0.217 120.629 120.500 -0.148 0.000 2.105 210 R HA -0.242 4.099 4.340 0.000 0.000 0.239 210 R C 2.073 178.321 176.300 -0.085 0.000 1.135 210 R CA 2.286 58.333 56.100 -0.088 0.000 0.967 210 R CB -0.396 29.878 30.300 -0.044 0.000 0.861 210 R HN 0.607 nan 8.270 nan 0.000 0.442 211 D N -0.058 120.294 120.400 -0.080 0.000 2.144 211 D HA -0.102 4.538 4.640 0.000 0.000 0.200 211 D C 1.878 178.113 176.300 -0.109 0.000 0.978 211 D CA 1.198 55.181 54.000 -0.028 0.000 0.833 211 D CB 0.049 40.904 40.800 0.091 0.000 0.961 211 D HN 0.310 nan 8.370 nan 0.000 0.470 212 I N 0.255 120.611 120.570 -0.357 0.000 2.179 212 I HA -0.243 3.927 4.170 0.000 0.000 0.242 212 I C 2.505 178.503 176.117 -0.199 0.000 1.088 212 I CA 1.002 61.997 61.300 -0.509 0.000 1.357 212 I CB -0.347 37.222 38.000 -0.718 0.000 1.051 212 I HN 0.061 nan 8.210 nan 0.000 0.409 213 K N 1.388 121.703 120.400 -0.142 0.000 2.009 213 K HA -0.238 4.082 4.320 0.000 0.000 0.210 213 K C 1.907 178.528 176.600 0.034 0.000 1.049 213 K CA 1.933 58.217 56.287 -0.005 0.000 0.929 213 K CB -0.080 32.430 32.500 0.017 0.000 0.714 213 K HN 0.365 nan 8.250 nan 0.000 0.440 214 E N -0.098 120.083 120.200 -0.032 0.000 2.204 214 E HA -0.146 4.204 4.350 0.000 0.000 0.194 214 E C 1.861 178.449 176.600 -0.020 0.000 0.989 214 E CA 0.965 57.325 56.400 -0.066 0.000 0.824 214 E CB 0.174 29.834 29.700 -0.067 0.000 0.756 214 E HN 0.308 nan 8.360 nan 0.000 0.477 215 K N -0.107 120.306 120.400 0.023 0.000 2.244 215 K HA 0.143 4.463 4.320 0.000 0.000 0.200 215 K C 1.708 178.366 176.600 0.097 0.000 1.052 215 K CA 0.372 56.699 56.287 0.066 0.000 0.980 215 K CB 0.520 33.093 32.500 0.121 0.000 0.838 215 K HN 0.041 nan 8.250 nan 0.000 0.481 216 L N -0.049 121.233 121.223 0.099 0.000 2.701 216 L HA 0.215 4.555 4.340 0.000 0.000 0.238 216 L C 0.524 177.532 176.870 0.230 0.000 1.106 216 L CA -0.435 54.493 54.840 0.147 0.000 0.898 216 L CB 0.662 42.786 42.059 0.109 0.000 1.188 216 L HN 0.045 nan 8.230 nan 0.000 0.508 217 C N 0.724 120.164 119.300 0.233 0.000 2.580 217 C HA 0.418 4.878 4.460 0.000 0.000 0.371 217 C C 0.007 175.279 174.990 0.470 0.000 1.308 217 C CA -0.308 58.886 59.018 0.294 0.000 2.428 217 C CB -0.050 27.878 27.740 0.313 0.000 2.529 217 C HN 0.425 nan 8.230 nan 0.000 0.657 218 Y N -1.785 118.676 120.300 0.268 0.000 2.677 218 Y HA 0.641 5.191 4.550 0.000 0.000 0.334 218 Y C -1.325 174.683 175.900 0.180 0.000 1.196 218 Y CA -1.315 56.935 58.100 0.249 0.000 1.059 218 Y CB 0.282 38.854 38.460 0.187 0.000 1.315 218 Y HN 0.293 nan 8.280 nan 0.000 0.455 219 V N 2.863 122.942 119.914 0.275 0.000 2.407 219 V HA 0.735 4.855 4.120 0.000 0.000 0.278 219 V C 0.439 176.632 176.094 0.166 0.000 1.037 219 V CA -0.211 62.154 62.300 0.108 0.000 0.900 219 V CB 0.786 32.680 31.823 0.117 0.000 0.983 219 V HN 1.029 nan 8.190 nan 0.000 0.459 220 A N 4.185 127.021 122.820 0.028 0.000 2.388 220 A HA 0.468 4.788 4.320 0.000 0.000 0.257 220 A C 0.838 178.384 177.584 -0.064 0.000 1.095 220 A CA -0.321 51.715 52.037 -0.002 0.000 0.791 220 A CB 0.461 19.327 19.000 -0.224 0.000 1.029 220 A HN 0.852 nan 8.150 nan 0.000 0.489 221 L N 0.928 122.118 121.223 -0.055 0.000 2.056 221 L HA 0.035 4.376 4.340 0.000 0.000 0.207 221 L C 0.423 177.225 176.870 -0.113 0.000 1.078 221 L CA 2.181 56.965 54.840 -0.092 0.000 0.749 221 L CB -0.135 41.886 42.059 -0.063 0.000 0.901 221 L HN 0.746 nan 8.230 nan 0.000 0.433 222 D N -1.493 118.849 120.400 -0.096 0.000 2.408 222 D HA 0.036 4.676 4.640 0.000 0.000 0.261 222 D C 0.834 177.093 176.300 -0.068 0.000 1.190 222 D CA -0.510 53.445 54.000 -0.076 0.000 0.910 222 D CB 0.295 41.049 40.800 -0.077 0.000 1.097 222 D HN 0.076 nan 8.370 nan 0.000 0.522 223 F N 3.226 123.085 119.950 -0.153 0.000 2.043 223 F HA -0.198 4.329 4.527 0.000 0.000 0.297 223 F C 1.840 177.621 175.800 -0.031 0.000 1.121 223 F CA 1.855 59.798 58.000 -0.094 0.000 1.199 223 F CB 0.077 39.067 39.000 -0.017 0.000 0.968 223 F HN 0.373 nan 8.300 nan 0.000 0.478 224 E N 0.307 120.446 120.200 -0.102 0.000 2.070 224 E HA -0.276 4.074 4.350 0.000 0.000 0.197 224 E C 2.024 178.508 176.600 -0.193 0.000 1.004 224 E CA 1.708 58.009 56.400 -0.167 0.000 0.805 224 E CB -0.587 29.105 29.700 -0.013 0.000 0.744 224 E HN 0.485 nan 8.360 nan 0.000 0.451 225 N N -0.085 118.525 118.700 -0.149 0.000 2.142 225 N HA -0.176 4.564 4.740 0.000 0.000 0.186 225 N C 1.600 177.001 175.510 -0.182 0.000 1.023 225 N CA 1.408 54.379 53.050 -0.133 0.000 0.852 225 N CB -0.080 38.346 38.487 -0.102 0.000 0.998 225 N HN 0.044 nan 8.380 nan 0.000 0.424 226 E N -0.422 119.598 120.200 -0.301 0.000 2.110 226 E HA -0.120 4.230 4.350 0.000 0.000 0.193 226 E C 1.773 178.221 176.600 -0.253 0.000 0.988 226 E CA 1.132 57.265 56.400 -0.445 0.000 0.804 226 E CB -0.102 29.001 29.700 -0.996 0.000 0.745 226 E HN 0.328 nan 8.360 nan 0.000 0.458 227 M N -0.244 119.221 119.600 -0.224 0.000 2.117 227 M HA -0.097 4.383 4.480 0.000 0.000 0.262 227 M C 2.283 178.571 176.300 -0.020 0.000 1.065 227 M CA 1.609 56.892 55.300 -0.029 0.000 1.114 227 M CB -1.114 31.338 32.600 -0.246 0.000 1.361 227 M HN 0.252 nan 8.290 nan 0.000 0.408 228 A N -0.383 122.395 122.820 -0.069 0.000 1.898 228 A HA -0.122 4.198 4.320 0.000 0.000 0.216 228 A C 2.285 179.859 177.584 -0.017 0.000 1.181 228 A CA 2.139 54.152 52.037 -0.040 0.000 0.620 228 A CB -1.084 17.886 19.000 -0.050 0.000 0.819 228 A HN 0.467 nan 8.150 nan 0.000 0.442 229 T N 0.259 114.798 114.554 -0.025 0.000 2.788 229 T HA -0.022 4.328 4.350 0.000 0.000 0.268 229 T C 2.132 176.855 174.700 0.038 0.000 1.044 229 T CA 1.534 63.632 62.100 -0.005 0.000 1.139 229 T CB -0.338 68.515 68.868 -0.026 0.000 0.867 229 T HN 0.580 nan 8.240 nan 0.000 0.454 230 A N 1.292 124.163 122.820 0.084 0.000 1.929 230 A HA 0.350 4.670 4.320 0.000 0.000 0.216 230 A C 2.631 180.254 177.584 0.066 0.000 1.176 230 A CA 1.390 53.501 52.037 0.123 0.000 0.628 230 A CB -0.986 18.153 19.000 0.231 0.000 0.816 230 A HN 0.473 nan 8.150 nan 0.000 0.444 231 A N 0.017 122.862 122.820 0.042 0.000 2.093 231 A HA -0.122 4.198 4.320 0.000 0.000 0.222 231 A C 2.162 179.755 177.584 0.015 0.000 1.162 231 A CA 2.652 54.700 52.037 0.017 0.000 0.655 231 A CB -0.520 18.482 19.000 0.003 0.000 0.805 231 A HN 0.987 nan 8.150 nan 0.000 0.461 232 S N -1.558 114.154 115.700 0.020 0.000 3.517 232 S HA 0.264 4.734 4.470 0.000 0.000 0.173 232 S C 1.035 175.649 174.600 0.024 0.000 0.785 232 S CA 0.692 58.902 58.200 0.016 0.000 0.932 232 S CB -0.875 62.331 63.200 0.009 0.000 1.213 232 S HN 1.221 nan 8.310 nan 0.000 0.772 233 S N 2.065 117.779 115.700 0.024 0.000 2.527 233 S HA 0.119 4.589 4.470 0.000 0.000 0.274 233 S C 0.632 175.257 174.600 0.042 0.000 1.349 233 S CA 0.195 58.412 58.200 0.028 0.000 1.011 233 S CB 0.027 63.242 63.200 0.024 0.000 0.837 233 S HN 1.273 nan 8.310 nan 0.000 0.524 234 S N -0.624 115.101 115.700 0.041 0.000 2.663 234 S HA 0.192 4.662 4.470 0.000 0.000 0.243 234 S C 1.342 175.976 174.600 0.056 0.000 1.009 234 S CA 0.020 58.251 58.200 0.053 0.000 0.988 234 S CB -0.189 63.038 63.200 0.045 0.000 0.896 234 S HN 1.045 nan 8.310 nan 0.000 0.502 235 S N 1.611 117.340 115.700 0.049 0.000 2.507 235 S HA 0.116 4.586 4.470 0.000 0.000 0.235 235 S C 1.373 176.008 174.600 0.059 0.000 0.988 235 S CA 0.379 58.604 58.200 0.042 0.000 0.944 235 S CB -0.641 62.575 63.200 0.025 0.000 0.762 235 S HN 0.592 nan 8.310 nan 0.000 0.526 236 L N 0.277 121.559 121.223 0.097 0.000 2.556 236 L HA 0.333 4.673 4.340 0.000 0.000 0.226 236 L C 0.677 177.650 176.870 0.171 0.000 1.089 236 L CA 0.004 54.938 54.840 0.157 0.000 0.864 236 L CB -0.119 42.091 42.059 0.252 0.000 1.067 236 L HN 0.278 nan 8.230 nan 0.000 0.477 237 E N 1.449 121.725 120.200 0.127 0.000 2.383 237 E HA 0.272 4.622 4.350 0.000 0.000 0.264 237 E C -0.498 176.166 176.600 0.107 0.000 1.050 237 E CA 0.208 56.678 56.400 0.117 0.000 0.896 237 E CB 1.002 30.758 29.700 0.094 0.000 0.982 237 E HN 0.097 nan 8.360 nan 0.000 0.424 238 K N 0.700 121.168 120.400 0.113 0.000 2.512 238 K HA 0.395 4.715 4.320 0.000 0.000 0.263 238 K C -1.132 175.537 176.600 0.114 0.000 0.966 238 K CA -0.677 55.675 56.287 0.107 0.000 0.851 238 K CB 2.276 34.847 32.500 0.118 0.000 1.395 238 K HN 0.308 nan 8.250 nan 0.000 0.440 239 S N 0.840 116.604 115.700 0.106 0.000 2.565 239 S HA 0.417 4.887 4.470 0.000 0.000 0.290 239 S C -1.490 173.203 174.600 0.154 0.000 1.150 239 S CA -0.569 57.697 58.200 0.111 0.000 1.058 239 S CB 0.613 63.854 63.200 0.068 0.000 1.032 239 S HN 0.505 nan 8.310 nan 0.000 0.510 240 Y N 1.509 121.812 120.300 0.005 0.000 2.354 240 Y HA 0.342 4.892 4.550 0.000 0.000 0.330 240 Y C -0.544 175.349 175.900 -0.011 0.000 1.011 240 Y CA -0.570 57.527 58.100 -0.005 0.000 1.099 240 Y CB 1.064 39.513 38.460 -0.019 0.000 1.179 240 Y HN 0.696 nan 8.280 nan 0.000 0.442 241 E N 6.852 126.770 120.200 -0.470 0.000 2.194 241 E HA 0.324 4.675 4.350 0.000 0.000 0.284 241 E C -0.872 175.508 176.600 -0.367 0.000 1.035 241 E CA -0.356 55.859 56.400 -0.308 0.000 0.836 241 E CB 0.671 30.230 29.700 -0.236 0.000 1.070 241 E HN 0.768 nan 8.360 nan 0.000 0.401 242 L N 5.527 126.701 121.223 -0.082 0.000 2.475 242 L HA 0.154 4.494 4.340 0.000 0.000 0.253 242 L C -1.464 175.398 176.870 -0.014 0.000 1.198 242 L CA -1.615 53.249 54.840 0.039 0.000 0.814 242 L CB 0.021 42.132 42.059 0.088 0.000 1.134 242 L HN 0.531 nan 8.230 nan 0.000 0.478 243 P HA -0.180 nan 4.420 nan 0.000 0.216 243 P C 0.504 177.802 177.300 -0.005 0.000 1.150 243 P CA 1.251 64.356 63.100 0.008 0.000 0.843 243 P CB -0.010 31.709 31.700 0.032 0.000 0.787 244 D N -2.443 117.958 120.400 0.001 0.000 2.336 244 D HA 0.102 4.743 4.640 0.000 0.000 0.229 244 D C 1.414 177.707 176.300 -0.012 0.000 1.061 244 D CA 0.704 54.701 54.000 -0.005 0.000 0.875 244 D CB -0.841 39.958 40.800 -0.003 0.000 0.904 244 D HN 0.247 nan 8.370 nan 0.000 0.525 245 G N -0.274 108.513 108.800 -0.021 0.000 2.234 245 G HA2 -0.340 3.620 3.960 0.000 0.000 0.235 245 G HA3 -0.340 3.620 3.960 0.000 0.000 0.235 245 G C 0.171 175.058 174.900 -0.022 0.000 0.997 245 G CA 0.082 45.165 45.100 -0.028 0.000 0.623 245 G HN 0.603 nan 8.290 nan 0.000 0.514 246 Q N 0.781 120.575 119.800 -0.009 0.000 2.315 246 Q HA 0.395 4.735 4.340 0.000 0.000 0.289 246 Q C -0.192 175.809 176.000 0.002 0.000 1.044 246 Q CA 0.181 55.985 55.803 0.002 0.000 0.920 246 Q CB 0.699 29.441 28.738 0.007 0.000 1.214 246 Q HN 0.293 nan 8.270 nan 0.000 0.392 247 V N 7.133 127.055 119.914 0.013 0.000 2.347 247 V HA 0.316 4.436 4.120 0.000 0.000 0.280 247 V C 0.279 176.403 176.094 0.051 0.000 1.021 247 V CA -0.428 61.885 62.300 0.021 0.000 0.847 247 V CB 0.684 32.517 31.823 0.017 0.000 0.990 247 V HN 0.678 nan 8.190 nan 0.000 0.444 248 I N 2.020 122.621 120.570 0.051 0.000 2.947 248 I HA 0.761 4.931 4.170 0.000 0.000 0.314 248 I C -0.054 176.127 176.117 0.106 0.000 1.028 248 I CA -0.375 60.944 61.300 0.031 0.000 1.077 248 I CB 2.228 40.041 38.000 -0.312 0.000 1.274 248 I HN 0.387 nan 8.210 nan 0.000 0.485 249 T N 4.653 119.328 114.554 0.202 0.000 2.797 249 T HA 0.573 4.924 4.350 0.000 0.000 0.279 249 T C -0.220 174.600 174.700 0.200 0.000 0.991 249 T CA -0.310 61.903 62.100 0.187 0.000 0.979 249 T CB 1.312 70.287 68.868 0.179 0.000 0.943 249 T HN 0.288 nan 8.240 nan 0.000 0.444 250 I N 3.114 123.763 120.570 0.132 0.000 2.355 250 I HA 0.446 4.616 4.170 0.000 0.000 0.288 250 I C 0.941 177.110 176.117 0.086 0.000 0.999 250 I CA -0.371 60.986 61.300 0.095 0.000 1.163 250 I CB 0.864 38.890 38.000 0.042 0.000 1.316 250 I HN 0.806 nan 8.210 nan 0.000 0.454 251 G N 5.404 114.236 108.800 0.054 0.000 3.223 251 G HA2 -0.013 3.947 3.960 0.000 0.000 0.198 251 G HA3 -0.013 3.947 3.960 0.000 0.000 0.198 251 G C 0.848 175.724 174.900 -0.040 0.000 1.980 251 G CA 0.107 45.231 45.100 0.041 0.000 0.828 251 G HN 0.584 nan 8.290 nan 0.000 0.680 252 N N 0.918 119.521 118.700 -0.162 0.000 2.550 252 N HA -0.009 4.731 4.740 0.000 0.000 0.186 252 N C 1.383 176.440 175.510 -0.756 0.000 1.110 252 N CA 1.154 53.845 53.050 -0.599 0.000 0.912 252 N CB -0.143 38.059 38.487 -0.476 0.000 0.968 252 N HN 0.386 nan 8.380 nan 0.000 0.448 253 E N 0.717 120.707 120.200 -0.351 0.000 2.204 253 E HA -0.019 4.331 4.350 0.000 0.000 0.195 253 E C 1.802 178.246 176.600 -0.259 0.000 0.990 253 E CA 0.594 56.831 56.400 -0.271 0.000 0.821 253 E CB -0.091 29.514 29.700 -0.157 0.000 0.750 253 E HN 0.376 nan 8.360 nan 0.000 0.477 254 R N -0.210 120.154 120.500 -0.226 0.000 2.103 254 R HA -0.168 4.173 4.340 0.000 0.000 0.242 254 R C 1.964 178.132 176.300 -0.219 0.000 1.142 254 R CA 1.828 57.869 56.100 -0.098 0.000 0.960 254 R CB -0.387 29.993 30.300 0.134 0.000 0.858 254 R HN 0.423 nan 8.270 nan 0.000 0.439 255 F N -1.653 118.106 119.950 -0.318 0.000 2.720 255 F HA 0.356 4.883 4.527 0.000 0.000 0.301 255 F C 1.739 177.530 175.800 -0.015 0.000 1.103 255 F CA -0.516 57.252 58.000 -0.387 0.000 1.291 255 F CB -0.146 38.462 39.000 -0.653 0.000 1.086 255 F HN -0.308 nan 8.300 nan 0.000 0.592 256 R N 0.062 120.457 120.500 -0.175 0.000 2.148 256 R HA -0.062 4.279 4.340 0.000 0.000 0.223 256 R C 2.297 178.759 176.300 0.269 0.000 1.088 256 R CA 1.140 57.363 56.100 0.205 0.000 0.985 256 R CB -0.898 29.448 30.300 0.077 0.000 0.880 256 R HN 0.567 nan 8.270 nan 0.000 0.451 257 C N 1.869 121.233 119.300 0.106 0.000 2.455 257 C HA 0.002 4.462 4.460 0.000 0.000 0.281 257 C C -0.459 174.536 174.990 0.007 0.000 1.237 257 C CA 0.765 59.882 59.018 0.165 0.000 1.726 257 C CB -0.893 26.869 27.740 0.037 0.000 2.068 257 C HN 0.288 nan 8.230 nan 0.000 0.466 258 P HA -0.047 nan 4.420 nan 0.000 0.233 258 P C 1.039 178.215 177.300 -0.207 0.000 1.167 258 P CA 1.425 64.260 63.100 -0.441 0.000 0.770 258 P CB -0.285 30.808 31.700 -1.012 0.000 0.837 259 E N 0.698 120.815 120.200 -0.137 0.000 2.265 259 E HA -0.119 4.231 4.350 0.000 0.000 0.196 259 E C 1.632 177.966 176.600 -0.443 0.000 0.996 259 E CA 1.459 57.707 56.400 -0.254 0.000 0.832 259 E CB -1.298 28.133 29.700 -0.447 0.000 0.756 259 E HN 0.096 nan 8.360 nan 0.000 0.491 260 T N 0.701 115.020 114.554 -0.391 0.000 2.849 260 T HA -0.122 4.228 4.350 0.000 0.000 0.270 260 T C 1.671 176.153 174.700 -0.363 0.000 1.066 260 T CA 1.116 62.937 62.100 -0.465 0.000 1.130 260 T CB -0.181 68.469 68.868 -0.362 0.000 0.864 260 T HN 0.181 nan 8.240 nan 0.000 0.481 261 L N -0.551 120.488 121.223 -0.307 0.000 2.083 261 L HA -0.015 4.325 4.340 0.000 0.000 0.209 261 L C 2.010 178.583 176.870 -0.495 0.000 1.083 261 L CA 1.386 55.992 54.840 -0.391 0.000 0.752 261 L CB -0.454 41.324 42.059 -0.469 0.000 0.899 261 L HN 0.270 nan 8.230 nan 0.000 0.433 262 F N -0.914 118.875 119.950 -0.269 0.000 2.473 262 F HA 0.045 4.572 4.527 0.000 0.000 0.294 262 F C 1.082 176.727 175.800 -0.258 0.000 1.103 262 F CA 0.316 58.174 58.000 -0.237 0.000 1.442 262 F CB 0.198 38.960 39.000 -0.396 0.000 1.097 262 F HN 0.016 nan 8.300 nan 0.000 0.547 263 Q N 0.348 119.947 119.800 -0.335 0.000 2.932 263 Q HA 0.196 4.536 4.340 0.000 0.000 0.248 263 Q C -2.151 173.577 176.000 -0.453 0.000 0.982 263 Q CA -1.583 53.944 55.803 -0.461 0.000 0.730 263 Q CB 1.245 29.450 28.738 -0.888 0.000 1.249 263 Q HN 0.018 nan 8.270 nan 0.000 0.476 264 P HA -0.211 nan 4.420 nan 0.000 0.223 264 P C 1.347 178.576 177.300 -0.118 0.000 1.144 264 P CA 1.304 64.291 63.100 -0.189 0.000 0.783 264 P CB 0.230 31.848 31.700 -0.137 0.000 0.771 265 S N -2.089 113.571 115.700 -0.067 0.000 2.474 265 S HA -0.144 4.326 4.470 0.000 0.000 0.235 265 S C 1.675 176.364 174.600 0.149 0.000 0.997 265 S CA 0.691 58.916 58.200 0.041 0.000 0.949 265 S CB -1.466 61.781 63.200 0.079 0.000 0.766 265 S HN -0.048 nan 8.310 nan 0.000 0.517 266 F N 2.686 122.516 119.950 -0.199 0.000 2.250 266 F HA 0.137 4.664 4.527 -0.000 0.000 0.301 266 F C 1.817 177.421 175.800 -0.326 0.000 1.077 266 F CA 0.001 57.833 58.000 -0.279 0.000 1.348 266 F CB -0.532 38.175 39.000 -0.489 0.000 1.040 266 F HN 0.422 nan 8.300 nan 0.000 0.509 267 I N -3.747 116.757 120.570 -0.109 0.000 3.877 267 I HA 0.536 4.706 4.170 0.000 0.000 0.332 267 I C 1.266 177.368 176.117 -0.025 0.000 1.525 267 I CA 0.437 61.681 61.300 -0.093 0.000 1.146 267 I CB -0.110 37.806 38.000 -0.141 0.000 1.137 267 I HN 0.109 nan 8.210 nan 0.000 0.424 268 G N 1.762 110.559 108.800 -0.005 0.000 2.148 268 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 268 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 268 G C 0.048 174.939 174.900 -0.015 0.000 0.981 268 G CA 0.197 45.297 45.100 0.000 0.000 0.670 268 G HN 0.468 nan 8.290 nan 0.000 0.528 269 M N -0.138 119.442 119.600 -0.033 0.000 2.233 269 M HA 0.366 4.846 4.480 0.000 0.000 0.355 269 M C 1.211 177.488 176.300 -0.040 0.000 1.191 269 M CA -0.236 55.037 55.300 -0.045 0.000 1.101 269 M CB 1.386 33.944 32.600 -0.069 0.000 1.592 269 M HN 0.226 nan 8.290 nan 0.000 0.461 270 E N 0.986 121.164 120.200 -0.036 0.000 2.442 270 E HA 0.008 4.358 4.350 0.000 0.000 0.195 270 E C 0.456 177.031 176.600 -0.040 0.000 1.030 270 E CA -0.135 56.247 56.400 -0.030 0.000 0.869 270 E CB 0.564 30.250 29.700 -0.023 0.000 0.857 270 E HN 0.667 nan 8.360 nan 0.000 0.505 271 S N -0.031 115.636 115.700 -0.056 0.000 2.580 271 S HA 0.253 4.723 4.470 0.000 0.000 0.266 271 S C 0.172 174.729 174.600 -0.071 0.000 1.354 271 S CA -0.059 58.101 58.200 -0.066 0.000 1.008 271 S CB 0.855 64.005 63.200 -0.083 0.000 0.898 271 S HN 0.272 nan 8.310 nan 0.000 0.555 272 A N 2.250 125.023 122.820 -0.078 0.000 2.351 272 A HA 0.602 4.923 4.320 0.000 0.000 0.257 272 A C 0.850 178.371 177.584 -0.107 0.000 1.087 272 A CA -0.040 51.943 52.037 -0.091 0.000 0.798 272 A CB -0.380 18.559 19.000 -0.102 0.000 1.033 272 A HN 1.105 nan 8.150 nan 0.000 0.488 273 G N -0.439 108.306 108.800 -0.091 0.000 2.580 273 G HA2 0.401 4.361 3.960 0.000 0.000 0.278 273 G HA3 0.401 4.361 3.960 0.000 0.000 0.278 273 G C 1.009 175.853 174.900 -0.094 0.000 1.212 273 G CA -0.057 45.011 45.100 -0.054 0.000 0.939 273 G HN 1.186 nan 8.290 nan 0.000 0.513 274 I N -1.548 118.920 120.570 -0.170 0.000 2.567 274 I HA -0.182 3.988 4.170 0.000 0.000 0.257 274 I C 2.155 178.253 176.117 -0.032 0.000 1.184 274 I CA 1.670 62.861 61.300 -0.180 0.000 1.451 274 I CB -0.521 37.275 38.000 -0.339 0.000 1.089 274 I HN 0.609 nan 8.210 nan 0.000 0.441 275 H N 1.265 120.287 119.070 -0.080 0.000 2.428 275 H HA 0.045 4.601 4.556 0.000 0.000 0.296 275 H C 1.469 176.851 175.328 0.090 0.000 1.062 275 H CA 1.372 57.469 56.048 0.082 0.000 1.350 275 H CB -0.737 29.154 29.762 0.215 0.000 1.403 275 H HN 0.526 nan 8.280 nan 0.000 0.533 276 E N 0.663 120.563 120.200 -0.500 0.000 2.158 276 E HA -0.070 4.280 4.350 0.000 0.000 0.191 276 E C 2.235 178.790 176.600 -0.076 0.000 0.982 276 E CA 1.430 57.655 56.400 -0.291 0.000 0.823 276 E CB 0.187 29.650 29.700 -0.395 0.000 0.766 276 E HN 0.706 nan 8.360 nan 0.000 0.468 277 T N -1.569 112.929 114.554 -0.093 0.000 2.904 277 T HA -0.081 4.269 4.350 0.000 0.000 0.267 277 T C 2.049 176.728 174.700 -0.035 0.000 1.059 277 T CA 1.355 63.416 62.100 -0.066 0.000 1.137 277 T CB -0.428 68.390 68.868 -0.083 0.000 0.879 277 T HN -0.068 nan 8.240 nan 0.000 0.467 278 T N 0.959 115.512 114.554 -0.002 0.000 2.708 278 T HA -0.062 4.288 4.350 0.000 0.000 0.266 278 T C 1.485 176.211 174.700 0.044 0.000 1.037 278 T CA 1.469 63.582 62.100 0.021 0.000 1.146 278 T CB -0.632 68.277 68.868 0.068 0.000 0.865 278 T HN 0.485 nan 8.240 nan 0.000 0.435 279 Y N 2.844 123.123 120.300 -0.035 0.000 2.145 279 Y HA -0.154 4.397 4.550 0.000 0.000 0.286 279 Y C 2.227 178.101 175.900 -0.043 0.000 1.145 279 Y CA 1.152 59.245 58.100 -0.012 0.000 1.148 279 Y CB -0.654 37.820 38.460 0.022 0.000 0.981 279 Y HN 0.114 nan 8.280 nan 0.000 0.507 280 N N -0.508 118.115 118.700 -0.128 0.000 2.166 280 N HA -0.181 4.559 4.740 0.000 0.000 0.186 280 N C 2.184 177.583 175.510 -0.185 0.000 1.019 280 N CA 1.348 54.270 53.050 -0.213 0.000 0.856 280 N CB -0.637 37.786 38.487 -0.106 0.000 0.993 280 N HN 0.383 nan 8.380 nan 0.000 0.426 281 S N 0.789 116.407 115.700 -0.136 0.000 2.356 281 S HA 0.028 4.498 4.470 0.000 0.000 0.223 281 S C 2.021 176.523 174.600 -0.162 0.000 1.032 281 S CA 0.598 58.722 58.200 -0.127 0.000 1.005 281 S CB -0.181 62.958 63.200 -0.101 0.000 0.867 281 S HN 0.210 nan 8.310 nan 0.000 0.449 282 I N 1.427 121.873 120.570 -0.208 0.000 2.226 282 I HA -0.178 3.992 4.170 0.000 0.000 0.245 282 I C 2.288 178.266 176.117 -0.232 0.000 1.100 282 I CA 1.037 62.176 61.300 -0.268 0.000 1.374 282 I CB -0.306 37.417 38.000 -0.463 0.000 1.057 282 I HN 0.350 nan 8.210 nan 0.000 0.413 283 M N 0.101 119.531 119.600 -0.285 0.000 2.460 283 M HA -0.123 4.357 4.480 0.000 0.000 0.263 283 M C 1.778 177.997 176.300 -0.136 0.000 1.071 283 M CA 1.343 56.496 55.300 -0.244 0.000 1.096 283 M CB -0.901 31.463 32.600 -0.394 0.000 1.408 283 M HN 0.102 nan 8.290 nan 0.000 0.463 284 K N -0.445 119.890 120.400 -0.108 0.000 2.487 284 K HA 0.084 4.404 4.320 0.000 0.000 0.192 284 K C 0.328 176.944 176.600 0.025 0.000 1.027 284 K CA 0.143 56.416 56.287 -0.023 0.000 1.054 284 K CB -0.186 32.315 32.500 0.001 0.000 0.824 284 K HN 0.320 nan 8.250 nan 0.000 0.510 285 C N 1.579 120.861 119.300 -0.031 0.000 2.364 285 C HA 0.278 4.738 4.460 0.000 0.000 0.356 285 C C 0.353 175.332 174.990 -0.019 0.000 1.201 285 C CA -1.207 57.803 59.018 -0.014 0.000 2.227 285 C CB 0.928 28.632 27.740 -0.060 0.000 2.387 285 C HN 0.357 nan 8.230 nan 0.000 0.546 286 D N 0.864 121.252 120.400 -0.019 0.000 2.506 286 D HA 0.052 4.692 4.640 0.000 0.000 0.234 286 D C 1.244 177.529 176.300 -0.024 0.000 1.143 286 D CA 0.257 54.240 54.000 -0.029 0.000 0.871 286 D CB 0.463 41.230 40.800 -0.054 0.000 1.190 286 D HN 0.384 nan 8.370 nan 0.000 0.459 287 I N 1.327 121.893 120.570 -0.008 0.000 2.248 287 I HA -0.308 3.862 4.170 0.000 0.000 0.248 287 I C 1.751 177.883 176.117 0.024 0.000 1.107 287 I CA 1.263 62.573 61.300 0.016 0.000 1.373 287 I CB -0.354 37.658 38.000 0.019 0.000 1.055 287 I HN 0.419 nan 8.210 nan 0.000 0.418 288 D N 1.411 121.813 120.400 0.003 0.000 2.371 288 D HA -0.134 4.506 4.640 0.000 0.000 0.221 288 D C 1.624 177.935 176.300 0.018 0.000 0.986 288 D CA 0.813 54.821 54.000 0.012 0.000 0.899 288 D CB -0.393 40.407 40.800 -0.001 0.000 0.902 288 D HN 0.673 nan 8.370 nan 0.000 0.530 289 I N -4.016 116.549 120.570 -0.008 0.000 4.154 289 I HA 0.311 4.481 4.170 0.000 0.000 0.334 289 I C 1.843 177.991 176.117 0.053 0.000 1.371 289 I CA -0.693 60.618 61.300 0.018 0.000 1.110 289 I CB 0.295 38.224 38.000 -0.119 0.000 1.085 289 I HN -0.297 nan 8.210 nan 0.000 0.398 290 R N 2.935 123.462 120.500 0.046 0.000 2.105 290 R HA -0.140 4.200 4.340 0.000 0.000 0.239 290 R C 2.172 178.566 176.300 0.158 0.000 1.135 290 R CA 2.159 58.283 56.100 0.040 0.000 0.967 290 R CB -0.388 29.970 30.300 0.097 0.000 0.861 290 R HN 0.571 nan 8.270 nan 0.000 0.442 291 K N 0.472 121.002 120.400 0.218 0.000 2.152 291 K HA -0.151 4.169 4.320 0.000 0.000 0.206 291 K C 0.852 177.570 176.600 0.196 0.000 1.048 291 K CA 1.810 58.246 56.287 0.249 0.000 0.933 291 K CB -0.051 32.543 32.500 0.157 0.000 0.721 291 K HN 0.138 nan 8.250 nan 0.000 0.447 292 D N 0.868 121.359 120.400 0.151 0.000 2.347 292 D HA 0.016 4.656 4.640 0.000 0.000 0.215 292 D C 1.917 178.279 176.300 0.104 0.000 0.976 292 D CA 0.650 54.730 54.000 0.134 0.000 0.884 292 D CB 0.205 41.105 40.800 0.167 0.000 0.915 292 D HN 0.296 nan 8.370 nan 0.000 0.526 293 L N -0.611 120.650 121.223 0.063 0.000 2.145 293 L HA -0.059 4.281 4.340 0.000 0.000 0.201 293 L C 2.232 179.108 176.870 0.010 0.000 1.075 293 L CA 0.435 55.266 54.840 -0.015 0.000 0.773 293 L CB -0.475 41.504 42.059 -0.134 0.000 0.936 293 L HN -0.080 nan 8.230 nan 0.000 0.451 294 Y N 0.741 121.081 120.300 0.066 0.000 2.207 294 Y HA -0.212 4.338 4.550 0.000 0.000 0.287 294 Y C 2.532 178.467 175.900 0.058 0.000 1.156 294 Y CA 1.215 59.356 58.100 0.067 0.000 1.182 294 Y CB -0.562 37.940 38.460 0.070 0.000 0.979 294 Y HN 0.137 nan 8.280 nan 0.000 0.521 295 A N -0.881 122.069 122.820 0.215 0.000 2.251 295 A HA 0.079 4.399 4.320 0.000 0.000 0.209 295 A C 0.589 178.232 177.584 0.098 0.000 1.187 295 A CA 0.344 52.463 52.037 0.137 0.000 0.823 295 A CB -0.223 18.845 19.000 0.114 0.000 0.846 295 A HN 0.367 nan 8.150 nan 0.000 0.486 296 N N 0.530 119.284 118.700 0.090 0.000 2.664 296 N HA 0.055 4.795 4.740 0.000 0.000 0.287 296 N C -1.274 174.268 175.510 0.054 0.000 1.869 296 N CA -0.129 52.960 53.050 0.064 0.000 0.832 296 N CB 0.226 38.745 38.487 0.054 0.000 1.293 296 N HN 0.502 nan 8.380 nan 0.000 0.498 297 N N 1.082 119.821 118.700 0.065 0.000 2.469 297 N HA 0.178 4.918 4.740 0.000 0.000 0.239 297 N C -0.681 174.859 175.510 0.049 0.000 1.053 297 N CA -0.266 52.817 53.050 0.055 0.000 0.937 297 N CB 0.837 39.373 38.487 0.082 0.000 1.163 297 N HN -0.112 nan 8.380 nan 0.000 0.509 298 V N 4.806 124.740 119.914 0.033 0.000 2.509 298 V HA 0.276 4.396 4.120 0.000 0.000 0.284 298 V C 0.430 176.540 176.094 0.027 0.000 1.047 298 V CA -0.201 62.117 62.300 0.030 0.000 0.952 298 V CB 1.389 33.225 31.823 0.021 0.000 0.988 298 V HN 0.687 nan 8.190 nan 0.000 0.469 299 M N 4.073 123.693 119.600 0.032 0.000 2.268 299 M HA 0.550 5.030 4.480 0.000 0.000 0.344 299 M C -0.292 176.020 176.300 0.020 0.000 1.106 299 M CA 0.013 55.330 55.300 0.029 0.000 1.010 299 M CB 1.889 34.515 32.600 0.043 0.000 1.649 299 M HN 0.681 nan 8.290 nan 0.000 0.443 300 S N 1.980 117.688 115.700 0.012 0.000 2.541 300 S HA 0.931 5.401 4.470 0.000 0.000 0.271 300 S C -0.687 173.912 174.600 -0.001 0.000 1.133 300 S CA 0.226 58.431 58.200 0.007 0.000 0.876 300 S CB 2.016 65.223 63.200 0.012 0.000 1.105 300 S HN 1.219 nan 8.310 nan 0.000 0.470 301 G N 1.446 110.236 108.800 -0.017 0.000 2.617 301 G HA2 0.228 4.188 3.960 0.000 0.000 0.686 301 G HA3 0.228 4.188 3.960 0.000 0.000 0.686 301 G C 0.690 175.546 174.900 -0.073 0.000 1.214 301 G CA -0.043 45.039 45.100 -0.030 0.000 0.796 301 G HN 1.570 nan 8.290 nan 0.000 0.654 302 G N -0.745 107.998 108.800 -0.095 0.000 2.450 302 G HA2 0.023 3.983 3.960 0.000 0.000 0.220 302 G HA3 0.023 3.983 3.960 0.000 0.000 0.220 302 G C 1.635 176.447 174.900 -0.147 0.000 1.130 302 G CA 2.242 47.257 45.100 -0.142 0.000 0.760 302 G HN 1.315 nan 8.290 nan 0.000 0.557 303 T N 0.503 115.015 114.554 -0.070 0.000 3.160 303 T HA 0.034 4.384 4.350 0.000 0.000 0.257 303 T C 2.301 177.044 174.700 0.072 0.000 1.147 303 T CA 1.414 63.513 62.100 -0.002 0.000 1.064 303 T CB -0.119 68.787 68.868 0.064 0.000 0.949 303 T HN 0.538 nan 8.240 nan 0.000 0.526 304 T N -1.215 113.344 114.554 0.008 0.000 3.105 304 T HA 0.233 4.583 4.350 0.000 0.000 0.253 304 T C 1.598 176.313 174.700 0.026 0.000 1.047 304 T CA -0.257 61.881 62.100 0.063 0.000 0.944 304 T CB -0.181 68.707 68.868 0.034 0.000 1.016 304 T HN 0.050 nan 8.240 nan 0.000 0.544 305 M N 0.854 120.385 119.600 -0.114 0.000 2.619 305 M HA 0.248 4.728 4.480 0.000 0.000 0.251 305 M C -0.420 175.805 176.300 -0.125 0.000 1.106 305 M CA -0.124 55.085 55.300 -0.152 0.000 1.086 305 M CB -1.106 31.354 32.600 -0.233 0.000 1.465 305 M HN 0.320 nan 8.290 nan 0.000 0.506 306 Y N 1.590 121.922 120.300 0.052 0.000 2.632 306 Y HA 0.066 4.616 4.550 0.000 0.000 0.329 306 Y C -1.723 174.243 175.900 0.110 0.000 1.174 306 Y CA -1.806 56.350 58.100 0.093 0.000 1.469 306 Y CB -0.769 37.759 38.460 0.114 0.000 1.242 306 Y HN 0.094 nan 8.280 nan 0.000 0.540 307 P HA 0.082 nan 4.420 nan 0.000 0.266 307 P C 0.775 178.212 177.300 0.229 0.000 1.195 307 P CA 1.398 64.610 63.100 0.186 0.000 0.768 307 P CB 0.718 32.507 31.700 0.148 0.000 0.838 308 G N 2.536 111.428 108.800 0.153 0.000 2.199 308 G HA2 -0.339 3.621 3.960 0.000 0.000 0.254 308 G HA3 -0.339 3.621 3.960 0.000 0.000 0.254 308 G C 0.924 175.907 174.900 0.138 0.000 0.982 308 G CA 0.248 45.431 45.100 0.138 0.000 0.632 308 G HN 0.558 nan 8.290 nan 0.000 0.529 309 I N 0.849 121.533 120.570 0.189 0.000 2.252 309 I HA 0.093 4.263 4.170 0.000 0.000 0.245 309 I C 2.927 179.154 176.117 0.183 0.000 1.102 309 I CA 2.094 63.529 61.300 0.226 0.000 1.385 309 I CB -0.244 37.923 38.000 0.278 0.000 1.064 309 I HN 0.355 nan 8.210 nan 0.000 0.414 310 A N 0.327 123.226 122.820 0.132 0.000 1.877 310 A HA -0.254 4.066 4.320 0.000 0.000 0.216 310 A C 1.967 179.600 177.584 0.081 0.000 1.186 310 A CA 2.111 54.210 52.037 0.104 0.000 0.620 310 A CB -0.745 18.302 19.000 0.079 0.000 0.822 310 A HN 0.453 nan 8.150 nan 0.000 0.443 311 D N -0.908 119.526 120.400 0.057 0.000 2.144 311 D HA -0.138 4.503 4.640 0.000 0.000 0.199 311 D C 2.118 178.416 176.300 -0.002 0.000 0.984 311 D CA 1.463 55.478 54.000 0.025 0.000 0.834 311 D CB -0.214 40.593 40.800 0.013 0.000 0.955 311 D HN 0.363 nan 8.370 nan 0.000 0.465 312 R N 0.576 121.064 120.500 -0.021 0.000 2.075 312 R HA -0.057 4.283 4.340 0.000 0.000 0.232 312 R C 2.031 178.287 176.300 -0.074 0.000 1.126 312 R CA 0.991 57.004 56.100 -0.145 0.000 0.963 312 R CB -0.646 29.455 30.300 -0.331 0.000 0.858 312 R HN 0.046 nan 8.270 nan 0.000 0.435 313 M N 0.374 120.037 119.600 0.106 0.000 2.175 313 M HA -0.081 4.400 4.480 0.000 0.000 0.264 313 M C 2.049 178.423 176.300 0.123 0.000 1.063 313 M CA 1.848 57.272 55.300 0.207 0.000 1.119 313 M CB -0.442 32.298 32.600 0.234 0.000 1.377 313 M HN 0.261 nan 8.290 nan 0.000 0.415 314 Q N 0.492 120.340 119.800 0.079 0.000 2.030 314 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 314 Q C 2.097 178.115 176.000 0.031 0.000 0.986 314 Q CA 2.625 58.462 55.803 0.058 0.000 0.843 314 Q CB -0.440 28.322 28.738 0.039 0.000 0.904 314 Q HN 0.626 nan 8.270 nan 0.000 0.420 315 K N -0.513 119.886 120.400 -0.001 0.000 2.002 315 K HA -0.202 4.118 4.320 0.000 0.000 0.209 315 K C 1.859 178.445 176.600 -0.023 0.000 1.048 315 K CA 1.607 57.876 56.287 -0.029 0.000 0.930 315 K CB -0.101 32.359 32.500 -0.067 0.000 0.714 315 K HN 0.191 nan 8.250 nan 0.000 0.438 316 E N 0.851 121.040 120.200 -0.017 0.000 2.077 316 E HA -0.173 4.177 4.350 0.000 0.000 0.193 316 E C 2.103 178.752 176.600 0.081 0.000 0.989 316 E CA 0.866 57.283 56.400 0.029 0.000 0.800 316 E CB -0.151 29.580 29.700 0.052 0.000 0.746 316 E HN 0.382 nan 8.360 nan 0.000 0.452 317 I N 1.207 121.841 120.570 0.106 0.000 2.315 317 I HA -0.163 4.007 4.170 0.000 0.000 0.248 317 I C 2.181 178.308 176.117 0.018 0.000 1.117 317 I CA 1.115 62.480 61.300 0.108 0.000 1.404 317 I CB -1.450 36.665 38.000 0.192 0.000 1.071 317 I HN 0.055 nan 8.210 nan 0.000 0.419 318 T N 1.416 115.969 114.554 -0.001 0.000 2.759 318 T HA -0.123 4.227 4.350 0.000 0.000 0.269 318 T C 1.956 176.615 174.700 -0.069 0.000 1.042 318 T CA 1.520 63.592 62.100 -0.046 0.000 1.140 318 T CB -0.205 68.644 68.868 -0.032 0.000 0.864 318 T HN 0.456 nan 8.240 nan 0.000 0.455 319 A N 0.418 123.203 122.820 -0.058 0.000 2.066 319 A HA 0.163 4.484 4.320 0.000 0.000 0.218 319 A C 2.134 179.647 177.584 -0.119 0.000 1.157 319 A CA 0.904 52.900 52.037 -0.069 0.000 0.670 319 A CB -0.453 18.519 19.000 -0.046 0.000 0.804 319 A HN 0.490 nan 8.150 nan 0.000 0.453 320 L N -1.417 119.691 121.223 -0.193 0.000 2.357 320 L HA 0.241 4.581 4.340 0.000 0.000 0.211 320 L C 1.521 178.174 176.870 -0.362 0.000 1.075 320 L CA 0.254 54.840 54.840 -0.423 0.000 0.830 320 L CB -0.210 41.356 42.059 -0.821 0.000 0.996 320 L HN 0.353 nan 8.230 nan 0.000 0.467 321 A N 0.080 122.783 122.820 -0.195 0.000 2.271 321 A HA 0.502 4.822 4.320 0.000 0.000 0.288 321 A C -2.229 175.281 177.584 -0.124 0.000 1.094 321 A CA -1.159 50.802 52.037 -0.127 0.000 0.828 321 A CB -0.422 18.323 19.000 -0.425 0.000 1.091 321 A HN -0.069 nan 8.150 nan 0.000 0.493 322 P HA 0.034 nan 4.420 nan 0.000 0.266 322 P C 0.966 178.209 177.300 -0.096 0.000 1.195 322 P CA 0.638 63.698 63.100 -0.067 0.000 0.768 322 P CB 0.687 32.362 31.700 -0.042 0.000 0.838 323 S N 0.735 116.400 115.700 -0.059 0.000 2.419 323 S HA -0.174 4.296 4.470 0.000 0.000 0.235 323 S C 1.380 175.948 174.600 -0.054 0.000 1.019 323 S CA 1.768 59.936 58.200 -0.054 0.000 0.982 323 S CB -1.385 61.795 63.200 -0.034 0.000 0.789 323 S HN 0.609 nan 8.310 nan 0.000 0.490 324 T N -2.024 112.500 114.554 -0.050 0.000 3.122 324 T HA 0.444 4.795 4.350 0.000 0.000 0.250 324 T C 0.157 174.825 174.700 -0.054 0.000 1.067 324 T CA -0.487 61.589 62.100 -0.040 0.000 0.966 324 T CB -0.346 68.510 68.868 -0.020 0.000 1.002 324 T HN 0.277 nan 8.240 nan 0.000 0.542 325 M N 2.691 122.227 119.600 -0.105 0.000 2.180 325 M HA 0.502 4.983 4.480 0.000 0.000 0.358 325 M C -0.237 175.992 176.300 -0.117 0.000 1.233 325 M CA -0.871 54.339 55.300 -0.150 0.000 1.114 325 M CB 1.123 33.501 32.600 -0.371 0.000 1.594 325 M HN -0.062 nan 8.290 nan 0.000 0.467 326 K N 5.198 125.570 120.400 -0.047 0.000 2.312 326 K HA 0.385 4.705 4.320 0.000 0.000 0.287 326 K C -1.473 175.140 176.600 0.021 0.000 1.062 326 K CA 0.001 56.285 56.287 -0.006 0.000 0.934 326 K CB 0.203 32.718 32.500 0.025 0.000 1.027 326 K HN 0.610 nan 8.250 nan 0.000 0.478 327 I N 5.055 125.636 120.570 0.020 0.000 2.362 327 I HA 0.338 4.508 4.170 0.000 0.000 0.289 327 I C -0.389 175.773 176.117 0.075 0.000 0.994 327 I CA -0.610 60.733 61.300 0.071 0.000 1.158 327 I CB 1.228 39.256 38.000 0.046 0.000 1.315 327 I HN 0.590 nan 8.210 nan 0.000 0.451 328 K N 6.629 127.089 120.400 0.099 0.000 2.507 328 K HA 0.580 4.900 4.320 0.000 0.000 0.252 328 K C -1.106 175.543 176.600 0.083 0.000 0.943 328 K CA -0.724 55.609 56.287 0.077 0.000 0.808 328 K CB 2.793 35.334 32.500 0.067 0.000 1.142 328 K HN 0.317 nan 8.250 nan 0.000 0.426 329 I N 4.296 124.910 120.570 0.073 0.000 2.336 329 I HA 0.299 4.469 4.170 0.000 0.000 0.292 329 I C -0.111 176.041 176.117 0.059 0.000 0.991 329 I CA -0.854 60.489 61.300 0.073 0.000 1.227 329 I CB 1.058 39.105 38.000 0.078 0.000 1.366 329 I HN 0.502 nan 8.210 nan 0.000 0.466 330 I N 5.849 126.452 120.570 0.055 0.000 2.330 330 I HA 0.392 4.562 4.170 0.000 0.000 0.286 330 I C 0.488 176.631 176.117 0.043 0.000 1.025 330 I CA -0.587 60.740 61.300 0.046 0.000 1.197 330 I CB 0.838 38.863 38.000 0.043 0.000 1.358 330 I HN 0.608 nan 8.210 nan 0.000 0.467 331 A N 8.624 131.469 122.820 0.042 0.000 2.893 331 A HA 0.719 5.039 4.320 0.000 0.000 0.333 331 A C -2.500 175.103 177.584 0.031 0.000 1.152 331 A CA -1.120 50.940 52.037 0.038 0.000 0.782 331 A CB 0.105 19.133 19.000 0.047 0.000 1.108 331 A HN 0.401 nan 8.150 nan 0.000 0.469 332 P HA 0.228 nan 4.420 nan 0.000 0.269 332 P C -2.039 175.271 177.300 0.017 0.000 1.215 332 P CA -1.061 62.055 63.100 0.027 0.000 0.780 332 P CB 0.556 32.277 31.700 0.034 0.000 0.898 333 P HA -0.165 nan 4.420 nan 0.000 0.219 333 P C 0.896 178.191 177.300 -0.008 0.000 1.146 333 P CA 1.301 64.404 63.100 0.005 0.000 0.808 333 P CB -0.073 31.634 31.700 0.013 0.000 0.779 334 E N 0.377 120.585 120.200 0.012 0.000 2.444 334 E HA -0.037 4.313 4.350 0.000 0.000 0.191 334 E C 1.359 177.959 176.600 -0.001 0.000 1.041 334 E CA -0.050 56.361 56.400 0.018 0.000 0.883 334 E CB -0.602 29.149 29.700 0.084 0.000 1.024 334 E HN 0.360 nan 8.360 nan 0.000 0.470 335 R N 1.514 122.003 120.500 -0.018 0.000 2.249 335 R HA -0.109 4.231 4.340 0.000 0.000 0.230 335 R C 1.972 178.230 176.300 -0.070 0.000 1.121 335 R CA 1.328 57.419 56.100 -0.016 0.000 0.997 335 R CB -0.549 29.746 30.300 -0.009 0.000 0.867 335 R HN 0.056 nan 8.270 nan 0.000 0.465 336 K N 0.533 120.815 120.400 -0.196 0.000 2.147 336 K HA -0.159 4.161 4.320 0.000 0.000 0.205 336 K C 0.243 176.658 176.600 -0.309 0.000 1.049 336 K CA 1.271 57.347 56.287 -0.352 0.000 0.936 336 K CB 0.068 32.189 32.500 -0.631 0.000 0.722 336 K HN 0.318 nan 8.250 nan 0.000 0.446 337 Y N 0.038 120.360 120.300 0.037 0.000 2.681 337 Y HA 0.292 4.842 4.550 0.000 0.000 0.267 337 Y C 1.559 177.542 175.900 0.139 0.000 1.166 337 Y CA -0.594 57.557 58.100 0.085 0.000 1.209 337 Y CB 0.343 38.846 38.460 0.071 0.000 1.161 337 Y HN -0.016 nan 8.280 nan 0.000 0.534 338 S N -0.275 115.537 115.700 0.187 0.000 2.387 338 S HA -0.178 4.292 4.470 0.000 0.000 0.230 338 S C 2.217 176.894 174.600 0.129 0.000 1.035 338 S CA 1.656 59.940 58.200 0.140 0.000 1.014 338 S CB -0.358 62.885 63.200 0.073 0.000 0.836 338 S HN 0.322 nan 8.310 nan 0.000 0.466 339 V N -0.009 119.981 119.914 0.127 0.000 2.261 339 V HA -0.206 3.914 4.120 0.000 0.000 0.246 339 V C 1.848 177.996 176.094 0.089 0.000 1.047 339 V CA 1.958 64.306 62.300 0.080 0.000 1.015 339 V CB -0.708 31.163 31.823 0.079 0.000 0.642 339 V HN 0.715 nan 8.190 nan 0.000 0.446 340 W N 0.415 121.736 121.300 0.035 0.000 2.338 340 W HA -0.187 4.473 4.660 0.000 0.000 0.304 340 W C 2.247 178.770 176.519 0.007 0.000 1.212 340 W CA 1.883 59.232 57.345 0.007 0.000 1.264 340 W CB -0.205 29.245 29.460 -0.017 0.000 1.142 340 W HN 0.182 nan 8.180 nan 0.000 0.512 341 I N 0.446 121.188 120.570 0.287 0.000 2.226 341 I HA -0.243 3.928 4.170 0.000 0.000 0.245 341 I C 2.635 178.699 176.117 -0.088 0.000 1.100 341 I CA 1.619 63.008 61.300 0.149 0.000 1.374 341 I CB -1.261 36.889 38.000 0.250 0.000 1.057 341 I HN 0.185 nan 8.210 nan 0.000 0.413 342 G N 0.322 109.091 108.800 -0.051 0.000 2.422 342 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 342 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 342 G C 1.696 176.491 174.900 -0.175 0.000 1.146 342 G CA 0.812 45.876 45.100 -0.059 0.000 0.769 342 G HN 0.508 nan 8.290 nan 0.000 0.547 343 G N 0.228 108.851 108.800 -0.295 0.000 2.408 343 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 343 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 343 G C 2.043 176.637 174.900 -0.510 0.000 1.150 343 G CA 1.439 46.299 45.100 -0.400 0.000 0.776 343 G HN 0.483 nan 8.290 nan 0.000 0.542 344 S N 0.114 115.407 115.700 -0.679 0.000 2.368 344 S HA -0.046 4.424 4.470 0.000 0.000 0.225 344 S C 2.392 176.810 174.600 -0.303 0.000 1.030 344 S CA 1.050 58.887 58.200 -0.605 0.000 0.999 344 S CB -0.249 62.488 63.200 -0.772 0.000 0.844 344 S HN 0.369 nan 8.310 nan 0.000 0.459 345 I N 0.806 121.231 120.570 -0.242 0.000 2.202 345 I HA -0.108 4.062 4.170 0.000 0.000 0.242 345 I C 2.350 178.325 176.117 -0.237 0.000 1.091 345 I CA 0.795 61.994 61.300 -0.168 0.000 1.368 345 I CB -0.395 37.536 38.000 -0.114 0.000 1.058 345 I HN 0.313 nan 8.210 nan 0.000 0.410 346 L N 1.479 122.506 121.223 -0.327 0.000 1.989 346 L HA -0.186 4.154 4.340 0.000 0.000 0.211 346 L C 2.527 178.925 176.870 -0.787 0.000 1.071 346 L CA 2.266 56.785 54.840 -0.536 0.000 0.749 346 L CB -0.788 40.915 42.059 -0.593 0.000 0.890 346 L HN 0.209 nan 8.230 nan 0.000 0.431 347 A N -1.391 121.005 122.820 -0.707 0.000 2.125 347 A HA -0.165 4.155 4.320 0.000 0.000 0.219 347 A C 2.374 179.936 177.584 -0.038 0.000 1.156 347 A CA 1.667 53.432 52.037 -0.454 0.000 0.671 347 A CB -0.883 18.039 19.000 -0.130 0.000 0.794 347 A HN 0.679 nan 8.150 nan 0.000 0.459 348 S N -0.826 114.820 115.700 -0.090 0.000 2.503 348 S HA 0.260 4.730 4.470 0.000 0.000 0.217 348 S C 0.569 175.181 174.600 0.020 0.000 0.999 348 S CA -0.381 57.827 58.200 0.014 0.000 0.914 348 S CB -0.525 62.669 63.200 -0.011 0.000 0.782 348 S HN 0.367 nan 8.310 nan 0.000 0.520 349 L N 3.318 124.521 121.223 -0.033 0.000 2.455 349 L HA 0.171 4.511 4.340 0.000 0.000 0.272 349 L C 1.915 178.822 176.870 0.062 0.000 1.174 349 L CA -0.104 54.731 54.840 -0.009 0.000 0.869 349 L CB 0.579 42.600 42.059 -0.063 0.000 1.130 349 L HN 0.400 nan 8.230 nan 0.000 0.474 350 S N 0.326 116.051 115.700 0.043 0.000 2.383 350 S HA -0.195 4.275 4.470 0.000 0.000 0.229 350 S C 1.674 176.301 174.600 0.044 0.000 1.030 350 S CA 1.430 59.663 58.200 0.054 0.000 1.002 350 S CB -0.696 62.523 63.200 0.032 0.000 0.829 350 S HN 0.857 nan 8.310 nan 0.000 0.467 351 T N -2.152 112.415 114.554 0.022 0.000 3.163 351 T HA 0.119 4.469 4.350 0.000 0.000 0.260 351 T C 1.082 175.779 174.700 -0.005 0.000 1.156 351 T CA 0.411 62.511 62.100 0.000 0.000 1.072 351 T CB -0.624 68.234 68.868 -0.017 0.000 0.937 351 T HN 0.428 nan 8.240 nan 0.000 0.528 352 F N 1.539 121.389 119.950 -0.165 0.000 2.714 352 F HA 0.276 4.803 4.527 0.000 0.000 0.294 352 F C 2.056 177.658 175.800 -0.330 0.000 1.120 352 F CA -0.161 57.655 58.000 -0.306 0.000 1.398 352 F CB -0.001 38.754 39.000 -0.408 0.000 1.120 352 F HN -0.048 nan 8.300 nan 0.000 0.589 353 Q N 0.952 120.683 119.800 -0.115 0.000 2.368 353 Q HA -0.240 4.100 4.340 0.000 0.000 0.210 353 Q C 1.810 177.797 176.000 -0.022 0.000 0.982 353 Q CA 1.691 57.522 55.803 0.048 0.000 0.884 353 Q CB -0.835 28.012 28.738 0.183 0.000 0.933 353 Q HN 0.743 nan 8.270 nan 0.000 0.460 354 Q N -1.830 117.875 119.800 -0.159 0.000 2.392 354 Q HA 0.098 4.438 4.340 0.000 0.000 0.203 354 Q C 1.338 177.216 176.000 -0.203 0.000 0.917 354 Q CA 0.127 55.865 55.803 -0.108 0.000 0.939 354 Q CB 0.181 28.875 28.738 -0.072 0.000 1.063 354 Q HN 0.134 nan 8.270 nan 0.000 0.516 355 M N -0.321 118.959 119.600 -0.534 0.000 2.476 355 M HA 0.115 4.595 4.480 0.000 0.000 0.262 355 M C -0.148 175.899 176.300 -0.423 0.000 1.111 355 M CA 0.128 55.055 55.300 -0.622 0.000 1.127 355 M CB -0.588 31.267 32.600 -1.243 0.000 1.376 355 M HN 0.207 nan 8.290 nan 0.000 0.465 356 W N 1.566 122.607 121.300 -0.432 0.000 2.257 356 W HA 0.075 4.735 4.660 0.000 0.000 0.337 356 W C 0.225 176.770 176.519 0.044 0.000 1.321 356 W CA -0.349 56.921 57.345 -0.126 0.000 1.267 356 W CB 0.138 29.548 29.460 -0.082 0.000 1.187 356 W HN -0.008 nan 8.180 nan 0.000 0.565 357 I N 4.128 124.977 120.570 0.466 0.000 2.312 357 I HA 0.081 4.251 4.170 0.000 0.000 0.291 357 I C 0.903 177.278 176.117 0.430 0.000 1.031 357 I CA -0.482 61.045 61.300 0.380 0.000 1.293 357 I CB 0.323 38.568 38.000 0.409 0.000 1.403 357 I HN 0.366 nan 8.210 nan 0.000 0.484 358 T N 1.843 116.556 114.554 0.265 0.000 2.849 358 T HA 0.181 4.531 4.350 0.000 0.000 0.284 358 T C 0.981 175.724 174.700 0.072 0.000 1.004 358 T CA -0.670 61.547 62.100 0.194 0.000 1.021 358 T CB 1.736 70.660 68.868 0.093 0.000 1.013 358 T HN 0.605 nan 8.240 nan 0.000 0.527 359 K N 0.057 120.485 120.400 0.047 0.000 2.147 359 K HA -0.153 4.167 4.320 0.000 0.000 0.205 359 K C 2.406 178.898 176.600 -0.180 0.000 1.049 359 K CA 1.109 57.256 56.287 -0.233 0.000 0.936 359 K CB -0.136 32.373 32.500 0.015 0.000 0.722 359 K HN 0.765 nan 8.250 nan 0.000 0.446 360 Q N 0.965 120.723 119.800 -0.070 0.000 2.002 360 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 360 Q C 1.625 177.580 176.000 -0.075 0.000 0.988 360 Q CA 2.031 57.800 55.803 -0.058 0.000 0.843 360 Q CB -0.069 28.654 28.738 -0.025 0.000 0.908 360 Q HN 0.385 nan 8.270 nan 0.000 0.420 361 E N -0.675 119.499 120.200 -0.043 0.000 2.171 361 E HA -0.231 4.119 4.350 0.000 0.000 0.197 361 E C 1.745 178.309 176.600 -0.061 0.000 0.997 361 E CA 1.417 57.801 56.400 -0.027 0.000 0.810 361 E CB -0.226 29.492 29.700 0.032 0.000 0.738 361 E HN 0.435 nan 8.360 nan 0.000 0.467 362 Y N 1.682 121.808 120.300 -0.291 0.000 2.184 362 Y HA -0.136 4.414 4.550 0.000 0.000 0.290 362 Y C 1.594 177.333 175.900 -0.269 0.000 1.129 362 Y CA 1.332 59.203 58.100 -0.381 0.000 1.144 362 Y CB 0.060 37.925 38.460 -0.993 0.000 0.995 362 Y HN -0.089 nan 8.280 nan 0.000 0.513 363 D N 0.813 121.009 120.400 -0.339 0.000 2.403 363 D HA -0.091 4.549 4.640 0.000 0.000 0.227 363 D C 0.475 176.616 176.300 -0.266 0.000 0.995 363 D CA 0.801 54.612 54.000 -0.314 0.000 0.928 363 D CB -0.019 40.691 40.800 -0.150 0.000 0.887 363 D HN 0.411 nan 8.370 nan 0.000 0.529 364 E N 0.000 120.055 120.200 -0.241 0.000 2.725 364 E HA 0.000 4.350 4.350 0.000 0.000 0.291 364 E CA 0.000 56.301 56.400 -0.165 0.000 0.976 364 E CB 0.000 29.637 29.700 -0.104 0.000 0.812 364 E HN 0.000 nan 8.360 nan 0.000 0.440