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 3dah_1_A DATA FIRST_RESID 5 DATA SEQUENCE DGLMVFTGNA NPALAQEVVK ILGIPLGKAM VSRFSDGEIQ VEIQENVRGK DATA SEQUENCE DVFVLQSTCA PTNDNLMELM IMVDALKRAS AGRITAAIPY FGYARQDRRP DATA SEQUENCE RSARVAISAK VVANMLEIAG VERIITMDLH ADQIQGFFDI PVDNIYATPI DATA SEQUENCE LLGDLRKQNY PDLLVVSPDV GGVVRARALA KQLNCDLAIX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXE GRTCVIMDDM VDTAGTLCKA AQVLKERGAK QVFAYATHPV DATA SEQUENCE LSGGAADRIA ASALDELVVT DTIPLSAESL ACPKIRALSS AGLLAETFSR DATA SEQUENCE IRRGDSVMSL 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.299 176.300 -0.003 0.000 2.045 5 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 5 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 6 G N 0.643 109.448 108.800 0.008 0.000 2.882 6 G HA2 0.185 4.148 3.960 0.004 0.000 0.206 6 G HA3 0.185 4.148 3.960 0.004 0.000 0.206 6 G C 0.263 175.181 174.900 0.030 0.000 1.155 6 G CA 0.213 45.327 45.100 0.023 0.000 0.800 6 G HN 0.269 nan 8.290 nan 0.000 0.524 7 L N 0.980 122.202 121.223 -0.002 0.000 2.290 7 L HA 0.645 4.988 4.340 0.004 0.000 0.284 7 L C -0.170 176.684 176.870 -0.027 0.000 1.078 7 L CA -0.271 54.549 54.840 -0.034 0.000 0.815 7 L CB 0.857 42.840 42.059 -0.128 0.000 1.162 7 L HN -0.036 nan 8.230 nan 0.000 0.435 8 M N 5.341 124.957 119.600 0.027 0.000 2.464 8 M HA 0.539 5.021 4.480 0.004 0.000 0.308 8 M C -1.296 175.032 176.300 0.046 0.000 1.127 8 M CA -0.855 54.455 55.300 0.016 0.000 0.913 8 M CB 2.300 34.980 32.600 0.133 0.000 1.689 8 M HN 0.295 nan 8.290 nan 0.000 0.445 9 V N 3.158 123.013 119.914 -0.099 0.000 2.531 9 V HA 0.562 4.684 4.120 0.004 0.000 0.301 9 V C -1.088 174.895 176.094 -0.185 0.000 1.034 9 V CA -0.503 61.812 62.300 0.025 0.000 0.865 9 V CB 1.717 33.599 31.823 0.097 0.000 0.995 9 V HN 0.643 nan 8.190 nan 0.000 0.424 10 F N 1.815 121.839 119.950 0.124 0.000 2.556 10 F HA 0.740 5.269 4.527 0.003 0.000 0.327 10 F C 0.530 176.390 175.800 0.101 0.000 1.059 10 F CA -0.525 57.530 58.000 0.091 0.000 0.953 10 F CB 2.309 41.351 39.000 0.071 0.000 1.227 10 F HN 0.415 nan 8.300 nan 0.000 0.478 11 T N 0.224 114.930 114.554 0.254 0.000 2.907 11 T HA 0.706 5.058 4.350 0.004 0.000 0.292 11 T C 0.061 174.849 174.700 0.147 0.000 1.043 11 T CA -0.413 61.791 62.100 0.173 0.000 1.003 11 T CB 1.296 70.231 68.868 0.113 0.000 1.084 11 T HN 0.790 nan 8.240 nan 0.000 0.483 12 G N 1.566 110.432 108.800 0.110 0.000 2.574 12 G HA2 0.262 4.225 3.960 0.004 0.000 0.248 12 G HA3 0.262 4.225 3.960 0.004 0.000 0.248 12 G C 0.421 175.357 174.900 0.060 0.000 1.422 12 G CA -0.561 44.584 45.100 0.075 0.000 1.051 12 G HN 0.783 nan 8.290 nan 0.000 0.560 13 N N -0.297 118.428 118.700 0.042 0.000 2.336 13 N HA 0.212 4.955 4.740 0.004 0.000 0.189 13 N C 1.870 177.399 175.510 0.032 0.000 1.113 13 N CA 0.412 53.481 53.050 0.032 0.000 0.858 13 N CB 0.560 39.058 38.487 0.019 0.000 0.970 13 N HN 0.408 nan 8.380 nan 0.000 0.471 14 A N 1.477 124.321 122.820 0.041 0.000 1.968 14 A HA -0.076 4.246 4.320 0.004 0.000 0.217 14 A C 0.708 178.317 177.584 0.043 0.000 1.169 14 A CA 1.223 53.285 52.037 0.041 0.000 0.638 14 A CB -0.154 18.878 19.000 0.054 0.000 0.812 14 A HN 0.504 nan 8.150 nan 0.000 0.446 15 N N -2.786 115.944 118.700 0.051 0.000 2.620 15 N HA 0.170 4.912 4.740 0.004 0.000 0.277 15 N C -2.310 173.227 175.510 0.045 0.000 1.726 15 N CA -0.885 52.195 53.050 0.049 0.000 0.840 15 N CB 0.223 38.749 38.487 0.066 0.000 1.379 15 N HN 0.025 nan 8.380 nan 0.000 0.506 16 P HA -0.207 nan 4.420 nan 0.000 0.215 16 P C 1.412 178.724 177.300 0.021 0.000 1.157 16 P CA 1.872 64.992 63.100 0.033 0.000 0.868 16 P CB 0.109 31.824 31.700 0.026 0.000 0.788 17 A N 0.040 122.869 122.820 0.015 0.000 1.883 17 A HA -0.200 4.122 4.320 0.004 0.000 0.217 17 A C 2.282 179.868 177.584 0.003 0.000 1.186 17 A CA 1.924 53.965 52.037 0.006 0.000 0.624 17 A CB -1.734 17.268 19.000 0.004 0.000 0.822 17 A HN 0.190 nan 8.150 nan 0.000 0.444 18 L N -0.262 120.967 121.223 0.010 0.000 2.042 18 L HA -0.093 4.249 4.340 0.004 0.000 0.210 18 L C 2.634 179.500 176.870 -0.005 0.000 1.076 18 L CA 2.268 57.110 54.840 0.004 0.000 0.749 18 L CB -0.825 41.246 42.059 0.020 0.000 0.893 18 L HN 0.353 nan 8.230 nan 0.000 0.432 19 A N -1.370 121.459 122.820 0.014 0.000 1.930 19 A HA -0.229 4.093 4.320 0.004 0.000 0.217 19 A C 2.213 179.792 177.584 -0.008 0.000 1.175 19 A CA 1.614 53.662 52.037 0.018 0.000 0.627 19 A CB -0.494 18.538 19.000 0.054 0.000 0.815 19 A HN 0.621 nan 8.150 nan 0.000 0.443 20 Q N -1.085 118.710 119.800 -0.009 0.000 2.119 20 Q HA -0.187 4.156 4.340 0.004 0.000 0.201 20 Q C 2.106 178.087 176.000 -0.031 0.000 0.972 20 Q CA 1.603 57.394 55.803 -0.021 0.000 0.847 20 Q CB -0.082 28.647 28.738 -0.014 0.000 0.903 20 Q HN 0.664 nan 8.270 nan 0.000 0.433 21 E N -0.107 120.073 120.200 -0.032 0.000 2.072 21 E HA -0.114 4.239 4.350 0.004 0.000 0.190 21 E C 1.812 178.374 176.600 -0.064 0.000 0.982 21 E CA 0.784 57.159 56.400 -0.042 0.000 0.803 21 E CB -0.163 29.516 29.700 -0.035 0.000 0.755 21 E HN 0.106 nan 8.360 nan 0.000 0.453 22 V N -0.143 119.720 119.914 -0.085 0.000 2.252 22 V HA -0.259 3.863 4.120 0.004 0.000 0.249 22 V C 2.415 178.439 176.094 -0.117 0.000 1.056 22 V CA 1.790 64.004 62.300 -0.144 0.000 1.022 22 V CB -0.546 31.146 31.823 -0.218 0.000 0.641 22 V HN 0.185 nan 8.190 nan 0.000 0.445 23 V N -0.327 119.540 119.914 -0.079 0.000 2.515 23 V HA -0.253 3.869 4.120 0.004 0.000 0.250 23 V C 2.438 178.497 176.094 -0.057 0.000 1.058 23 V CA 2.328 64.590 62.300 -0.062 0.000 1.064 23 V CB -0.457 31.335 31.823 -0.052 0.000 0.675 23 V HN 0.621 nan 8.190 nan 0.000 0.461 24 K N 0.247 120.616 120.400 -0.052 0.000 2.026 24 K HA -0.161 4.162 4.320 0.004 0.000 0.208 24 K C 1.991 178.563 176.600 -0.046 0.000 1.048 24 K CA 1.936 58.196 56.287 -0.044 0.000 0.929 24 K CB -0.302 32.176 32.500 -0.037 0.000 0.713 24 K HN 0.438 nan 8.250 nan 0.000 0.439 25 I N 1.127 121.664 120.570 -0.055 0.000 2.208 25 I HA -0.295 3.878 4.170 0.004 0.000 0.245 25 I C 2.120 178.205 176.117 -0.053 0.000 1.097 25 I CA 1.190 62.457 61.300 -0.055 0.000 1.363 25 I CB -0.223 37.736 38.000 -0.068 0.000 1.051 25 I HN 0.202 nan 8.210 nan 0.000 0.413 26 L N 0.458 121.645 121.223 -0.061 0.000 2.291 26 L HA 0.000 4.343 4.340 0.004 0.000 0.214 26 L C 1.449 178.293 176.870 -0.043 0.000 1.120 26 L CA 0.809 55.618 54.840 -0.053 0.000 0.799 26 L CB -0.625 41.400 42.059 -0.057 0.000 0.925 26 L HN 0.542 nan 8.230 nan 0.000 0.446 27 G N 1.355 110.130 108.800 -0.042 0.000 2.212 27 G HA2 -0.255 3.707 3.960 0.004 0.000 0.255 27 G HA3 -0.255 3.707 3.960 0.004 0.000 0.255 27 G C -0.043 174.834 174.900 -0.038 0.000 1.062 27 G CA 0.408 45.486 45.100 -0.036 0.000 0.815 27 G HN 0.465 nan 8.290 nan 0.000 0.497 28 I N -3.173 117.370 120.570 -0.046 0.000 2.969 28 I HA 0.869 5.041 4.170 0.004 0.000 0.307 28 I C -2.444 173.638 176.117 -0.059 0.000 1.149 28 I CA -3.195 58.074 61.300 -0.052 0.000 1.008 28 I CB 2.373 40.337 38.000 -0.060 0.000 1.232 28 I HN -0.059 nan 8.210 nan 0.000 0.435 29 P HA 0.239 nan 4.420 nan 0.000 0.276 29 P C -0.709 176.521 177.300 -0.117 0.000 1.244 29 P CA -0.409 62.645 63.100 -0.076 0.000 0.801 29 P CB 1.240 32.900 31.700 -0.067 0.000 1.006 30 L N 1.688 122.841 121.223 -0.116 0.000 2.461 30 L HA 0.376 4.718 4.340 0.004 0.000 0.272 30 L C 0.922 177.622 176.870 -0.284 0.000 1.197 30 L CA 0.383 55.121 54.840 -0.170 0.000 0.836 30 L CB -0.190 41.811 42.059 -0.098 0.000 1.105 30 L HN 0.550 nan 8.230 nan 0.000 0.477 31 G N 3.649 112.086 108.800 -0.606 0.000 2.398 31 G HA2 0.134 4.097 3.960 0.004 0.000 0.246 31 G HA3 0.134 4.097 3.960 0.004 0.000 0.246 31 G C -0.493 174.207 174.900 -0.333 0.000 1.289 31 G CA -0.600 43.880 45.100 -1.034 0.000 0.869 31 G HN 0.687 nan 8.290 nan 0.000 0.543 32 K N 1.156 121.561 120.400 0.007 0.000 2.349 32 K HA 0.484 4.807 4.320 0.004 0.000 0.289 32 K C 0.085 176.880 176.600 0.324 0.000 1.064 32 K CA 0.163 56.539 56.287 0.149 0.000 0.947 32 K CB 1.027 33.585 32.500 0.097 0.000 1.007 32 K HN 0.560 nan 8.250 nan 0.000 0.478 33 A N 3.506 126.475 122.820 0.248 0.000 2.549 33 A HA 0.466 4.789 4.320 0.004 0.000 0.297 33 A C -1.132 176.508 177.584 0.092 0.000 1.061 33 A CA -0.904 51.242 52.037 0.183 0.000 0.690 33 A CB 1.472 20.605 19.000 0.222 0.000 1.287 33 A HN 0.796 nan 8.150 nan 0.000 0.402 34 M N 2.718 122.342 119.600 0.040 0.000 2.108 34 M HA 0.630 5.112 4.480 0.004 0.000 0.354 34 M C -1.807 174.484 176.300 -0.014 0.000 1.229 34 M CA -0.245 55.056 55.300 0.003 0.000 1.081 34 M CB 0.611 33.196 32.600 -0.025 0.000 1.606 34 M HN 0.369 nan 8.290 nan 0.000 0.467 35 V N 4.682 124.588 119.914 -0.013 0.000 2.419 35 V HA 0.600 4.723 4.120 0.004 0.000 0.287 35 V C -0.540 175.528 176.094 -0.044 0.000 1.017 35 V CA -0.269 62.017 62.300 -0.024 0.000 0.844 35 V CB 1.182 33.011 31.823 0.011 0.000 1.011 35 V HN 1.032 nan 8.190 nan 0.000 0.429 36 S N 4.247 119.893 115.700 -0.090 0.000 2.929 36 S HA 0.763 5.236 4.470 0.004 0.000 0.311 36 S C -1.611 172.900 174.600 -0.149 0.000 1.213 36 S CA -0.764 57.368 58.200 -0.113 0.000 0.908 36 S CB 1.843 64.957 63.200 -0.144 0.000 1.287 36 S HN 0.552 nan 8.310 nan 0.000 0.594 37 R N 0.412 120.810 120.500 -0.170 0.000 2.686 37 R HA 0.533 4.876 4.340 0.004 0.000 0.283 37 R C -1.434 174.749 176.300 -0.194 0.000 0.978 37 R CA -0.490 55.533 56.100 -0.128 0.000 0.897 37 R CB 0.525 30.808 30.300 -0.030 0.000 1.192 37 R HN 0.517 nan 8.270 nan 0.000 0.457 38 F N 0.063 120.017 119.950 0.006 0.000 2.390 38 F HA 0.061 4.588 4.527 0.000 0.000 0.307 38 F C 2.257 178.060 175.800 0.005 0.000 1.227 38 F CA 0.356 58.359 58.000 0.005 0.000 1.179 38 F CB 0.493 39.495 39.000 0.003 0.000 1.280 38 F HN 0.541 nan 8.300 nan 0.000 0.548 39 S N 0.317 116.158 115.700 0.235 0.000 2.383 39 S HA -0.213 4.259 4.470 0.004 0.000 0.229 39 S C 1.613 176.269 174.600 0.094 0.000 1.030 39 S CA 1.797 60.069 58.200 0.120 0.000 1.002 39 S CB -0.626 62.631 63.200 0.095 0.000 0.829 39 S HN 0.753 nan 8.310 nan 0.000 0.467 40 D N -0.463 119.999 120.400 0.104 0.000 2.363 40 D HA 0.165 4.808 4.640 0.004 0.000 0.220 40 D C 1.411 177.755 176.300 0.074 0.000 0.994 40 D CA 0.999 55.039 54.000 0.067 0.000 0.890 40 D CB -0.773 40.049 40.800 0.036 0.000 0.906 40 D HN 0.644 nan 8.370 nan 0.000 0.530 41 G N 0.075 108.938 108.800 0.105 0.000 2.176 41 G HA2 -0.265 3.698 3.960 0.004 0.000 0.232 41 G HA3 -0.265 3.698 3.960 0.004 0.000 0.232 41 G C -0.093 174.869 174.900 0.105 0.000 0.986 41 G CA -0.040 45.110 45.100 0.084 0.000 0.643 41 G HN 0.444 nan 8.290 nan 0.000 0.522 42 E N -0.204 120.097 120.200 0.168 0.000 2.373 42 E HA 0.432 4.784 4.350 0.004 0.000 0.267 42 E C 0.559 177.304 176.600 0.241 0.000 1.032 42 E CA -0.591 55.929 56.400 0.199 0.000 0.889 42 E CB 0.935 30.756 29.700 0.203 0.000 0.984 42 E HN 0.328 nan 8.360 nan 0.000 0.425 43 I N 2.726 123.387 120.570 0.152 0.000 2.683 43 I HA -0.120 4.052 4.170 0.004 0.000 0.286 43 I C 0.517 176.674 176.117 0.066 0.000 1.175 43 I CA 0.986 62.329 61.300 0.072 0.000 1.429 43 I CB 0.259 38.287 38.000 0.047 0.000 1.371 43 I HN 0.364 nan 8.210 nan 0.000 0.569 44 Q N 6.166 125.856 119.800 -0.182 0.000 2.348 44 Q HA 0.605 4.948 4.340 0.004 0.000 0.265 44 Q C -1.730 174.159 176.000 -0.185 0.000 0.998 44 Q CA -0.553 55.009 55.803 -0.402 0.000 0.831 44 Q CB 1.573 29.659 28.738 -1.087 0.000 1.251 44 Q HN 0.502 nan 8.270 nan 0.000 0.456 45 V N 3.762 123.631 119.914 -0.075 0.000 2.709 45 V HA 0.493 4.616 4.120 0.004 0.000 0.308 45 V C -0.962 175.115 176.094 -0.028 0.000 1.062 45 V CA -0.643 61.628 62.300 -0.047 0.000 0.901 45 V CB 2.078 33.884 31.823 -0.028 0.000 1.003 45 V HN 0.818 nan 8.190 nan 0.000 0.425 46 E N 3.826 124.007 120.200 -0.030 0.000 2.278 46 E HA 0.444 4.796 4.350 0.004 0.000 0.272 46 E C -1.552 175.037 176.600 -0.018 0.000 0.890 46 E CA -0.754 55.636 56.400 -0.017 0.000 0.770 46 E CB 1.766 31.465 29.700 -0.002 0.000 1.212 46 E HN 0.492 nan 8.360 nan 0.000 0.415 47 I N 4.247 124.794 120.570 -0.039 0.000 2.379 47 I HA 0.073 4.246 4.170 0.004 0.000 0.290 47 I C 0.744 176.879 176.117 0.030 0.000 1.063 47 I CA 0.459 61.732 61.300 -0.045 0.000 1.351 47 I CB 0.868 38.781 38.000 -0.145 0.000 1.410 47 I HN 0.705 nan 8.210 nan 0.000 0.505 48 Q N 5.170 125.025 119.800 0.091 0.000 2.220 48 Q HA 0.123 4.466 4.340 0.004 0.000 0.205 48 Q C 0.028 176.083 176.000 0.093 0.000 0.865 48 Q CA -0.004 55.846 55.803 0.079 0.000 0.960 48 Q CB 0.651 29.431 28.738 0.070 0.000 1.097 48 Q HN 0.764 nan 8.270 nan 0.000 0.493 49 E N -0.923 119.353 120.200 0.127 0.000 2.458 49 E HA 0.297 4.649 4.350 0.004 0.000 0.278 49 E C -1.084 175.585 176.600 0.115 0.000 1.004 49 E CA -1.096 55.372 56.400 0.114 0.000 0.823 49 E CB 0.610 30.384 29.700 0.123 0.000 1.396 49 E HN -0.183 nan 8.360 nan 0.000 0.463 50 N N 0.255 119.009 118.700 0.090 0.000 2.497 50 N HA 0.114 4.857 4.740 0.004 0.000 0.271 50 N C 0.220 175.790 175.510 0.100 0.000 1.142 50 N CA 0.020 53.114 53.050 0.074 0.000 0.965 50 N CB 1.546 40.064 38.487 0.052 0.000 1.077 50 N HN 0.529 nan 8.380 nan 0.000 0.462 51 V N 1.328 121.292 119.914 0.083 0.000 3.346 51 V HA 0.312 4.434 4.120 0.004 0.000 0.309 51 V C 0.528 176.662 176.094 0.066 0.000 1.457 51 V CA -0.439 61.922 62.300 0.101 0.000 1.069 51 V CB -0.758 31.121 31.823 0.093 0.000 0.944 51 V HN 0.657 nan 8.190 nan 0.000 0.449 52 R N 0.859 121.387 120.500 0.046 0.000 2.491 52 R HA 0.583 4.926 4.340 0.004 0.000 0.283 52 R C 1.129 177.451 176.300 0.036 0.000 1.072 52 R CA 0.627 56.748 56.100 0.034 0.000 1.048 52 R CB 0.560 30.874 30.300 0.023 0.000 0.983 52 R HN 0.851 nan 8.270 nan 0.000 0.450 53 G N 1.660 110.479 108.800 0.031 0.000 2.245 53 G HA2 -0.279 3.683 3.960 0.004 0.000 0.264 53 G HA3 -0.279 3.683 3.960 0.004 0.000 0.264 53 G C -0.133 174.793 174.900 0.043 0.000 0.985 53 G CA 0.394 45.512 45.100 0.032 0.000 0.625 53 G HN 0.593 nan 8.290 nan 0.000 0.536 54 K N 0.822 121.257 120.400 0.057 0.000 2.168 54 K HA 0.370 4.692 4.320 0.004 0.000 0.258 54 K C -0.575 176.080 176.600 0.092 0.000 1.010 54 K CA -0.596 55.736 56.287 0.076 0.000 0.929 54 K CB 0.706 33.266 32.500 0.100 0.000 0.998 54 K HN 0.134 nan 8.250 nan 0.000 0.479 55 D N 1.681 122.149 120.400 0.113 0.000 2.411 55 D HA 0.162 4.804 4.640 0.004 0.000 0.225 55 D C -1.043 175.416 176.300 0.265 0.000 1.156 55 D CA -0.403 53.696 54.000 0.165 0.000 0.874 55 D CB 0.415 41.322 40.800 0.179 0.000 1.034 55 D HN 0.020 nan 8.370 nan 0.000 0.502 56 V N 5.058 125.115 119.914 0.238 0.000 2.394 56 V HA 0.406 4.528 4.120 0.004 0.000 0.282 56 V C 0.100 176.386 176.094 0.320 0.000 1.031 56 V CA -0.642 61.840 62.300 0.304 0.000 0.881 56 V CB 0.852 32.799 31.823 0.207 0.000 0.982 56 V HN 0.327 nan 8.190 nan 0.000 0.451 57 F N 3.160 123.132 119.950 0.037 0.000 2.458 57 F HA 0.611 5.140 4.527 0.003 0.000 0.336 57 F C -0.008 175.855 175.800 0.105 0.000 1.114 57 F CA -1.040 56.928 58.000 -0.053 0.000 0.987 57 F CB 2.140 40.969 39.000 -0.286 0.000 1.130 57 F HN 0.184 nan 8.300 nan 0.000 0.458 58 V N 5.038 125.077 119.914 0.208 0.000 2.384 58 V HA 0.265 4.387 4.120 0.004 0.000 0.287 58 V C -0.586 175.641 176.094 0.222 0.000 1.020 58 V CA -0.714 61.721 62.300 0.225 0.000 0.850 58 V CB 1.590 33.491 31.823 0.131 0.000 0.987 58 V HN 0.437 nan 8.190 nan 0.000 0.436 59 L N 5.212 126.595 121.223 0.267 0.000 2.255 59 L HA 0.644 4.987 4.340 0.004 0.000 0.289 59 L C -0.284 176.693 176.870 0.178 0.000 1.046 59 L CA 0.321 55.317 54.840 0.259 0.000 0.816 59 L CB 0.995 43.228 42.059 0.291 0.000 1.197 59 L HN 0.841 nan 8.230 nan 0.000 0.427 60 Q N 2.995 122.887 119.800 0.153 0.000 2.567 60 Q HA 0.378 4.721 4.340 0.004 0.000 0.233 60 Q C -1.176 174.889 176.000 0.109 0.000 0.833 60 Q CA -0.083 55.789 55.803 0.115 0.000 0.844 60 Q CB 1.281 30.074 28.738 0.091 0.000 1.423 60 Q HN 0.684 nan 8.270 nan 0.000 0.442 61 S N 1.617 117.389 115.700 0.120 0.000 2.560 61 S HA 0.150 4.623 4.470 0.004 0.000 0.284 61 S C 0.379 175.038 174.600 0.099 0.000 1.327 61 S CA 0.510 58.790 58.200 0.133 0.000 1.055 61 S CB 0.529 63.835 63.200 0.177 0.000 0.868 61 S HN 0.642 nan 8.310 nan 0.000 0.506 62 T N -0.841 113.754 114.554 0.067 0.000 3.218 62 T HA 0.341 4.694 4.350 0.004 0.000 0.236 62 T C 0.611 175.384 174.700 0.121 0.000 1.005 62 T CA -0.873 61.239 62.100 0.022 0.000 1.055 62 T CB -1.477 67.324 68.868 -0.112 0.000 1.136 62 T HN 0.693 nan 8.240 nan 0.000 0.577 63 C N 0.337 119.754 119.300 0.195 0.000 2.480 63 C HA 0.896 5.358 4.460 0.004 0.000 0.344 63 C C 1.231 176.235 174.990 0.024 0.000 1.380 63 C CA -1.277 57.818 59.018 0.128 0.000 2.386 63 C CB -0.471 27.249 27.740 -0.033 0.000 2.210 63 C HN 0.811 nan 8.230 nan 0.000 0.640 64 A N 2.152 124.953 122.820 -0.032 0.000 2.477 64 A HA 0.538 4.860 4.320 0.004 0.000 0.246 64 A C -1.787 175.786 177.584 -0.019 0.000 1.078 64 A CA -0.619 51.398 52.037 -0.033 0.000 0.770 64 A CB -0.726 18.243 19.000 -0.052 0.000 1.011 64 A HN 0.868 nan 8.150 nan 0.000 0.494 65 P HA 0.149 nan 4.420 nan 0.000 0.275 65 P C 0.691 177.994 177.300 0.006 0.000 1.276 65 P CA -0.004 63.094 63.100 -0.003 0.000 0.782 65 P CB 0.648 32.351 31.700 0.005 0.000 0.851 66 T N 2.459 117.010 114.554 -0.005 0.000 2.652 66 T HA -0.183 4.170 4.350 0.004 0.000 0.267 66 T C 1.515 176.249 174.700 0.057 0.000 1.039 66 T CA 2.067 64.166 62.100 -0.000 0.000 1.153 66 T CB -0.651 68.156 68.868 -0.101 0.000 0.863 66 T HN 0.484 nan 8.240 nan 0.000 0.428 67 N N 1.049 119.798 118.700 0.082 0.000 2.188 67 N HA -0.084 4.658 4.740 0.004 0.000 0.184 67 N C 1.515 177.056 175.510 0.052 0.000 1.018 67 N CA 1.049 54.155 53.050 0.092 0.000 0.858 67 N CB -0.103 38.440 38.487 0.092 0.000 0.989 67 N HN 0.295 nan 8.380 nan 0.000 0.426 68 D N 0.796 121.220 120.400 0.039 0.000 2.084 68 D HA -0.095 4.548 4.640 0.004 0.000 0.194 68 D C 1.492 177.808 176.300 0.028 0.000 0.990 68 D CA 0.957 54.975 54.000 0.030 0.000 0.826 68 D CB -0.429 40.386 40.800 0.024 0.000 0.971 68 D HN 0.205 nan 8.370 nan 0.000 0.453 69 N N 0.547 119.263 118.700 0.028 0.000 2.223 69 N HA -0.111 4.631 4.740 0.004 0.000 0.185 69 N C 1.856 177.380 175.510 0.024 0.000 1.016 69 N CA 0.254 53.320 53.050 0.027 0.000 0.863 69 N CB -0.306 38.199 38.487 0.030 0.000 0.983 69 N HN 0.157 nan 8.380 nan 0.000 0.429 70 L N 0.604 121.842 121.223 0.024 0.000 2.027 70 L HA 0.025 4.367 4.340 0.004 0.000 0.206 70 L C 1.945 178.823 176.870 0.013 0.000 1.074 70 L CA 1.487 56.334 54.840 0.012 0.000 0.745 70 L CB -0.542 41.532 42.059 0.024 0.000 0.898 70 L HN 0.010 nan 8.230 nan 0.000 0.433 71 M N -0.592 119.020 119.600 0.020 0.000 2.229 71 M HA -0.146 4.337 4.480 0.004 0.000 0.264 71 M C 2.127 178.438 176.300 0.019 0.000 1.063 71 M CA 1.279 56.590 55.300 0.018 0.000 1.114 71 M CB -1.104 31.509 32.600 0.022 0.000 1.387 71 M HN 0.377 nan 8.290 nan 0.000 0.420 72 E N 0.097 120.309 120.200 0.020 0.000 2.058 72 E HA -0.240 4.113 4.350 0.004 0.000 0.194 72 E C 1.987 178.596 176.600 0.016 0.000 0.997 72 E CA 1.189 57.600 56.400 0.018 0.000 0.801 72 E CB -0.328 29.384 29.700 0.021 0.000 0.746 72 E HN 0.252 nan 8.360 nan 0.000 0.450 73 L N 0.780 122.015 121.223 0.021 0.000 2.046 73 L HA -0.183 4.159 4.340 0.004 0.000 0.208 73 L C 2.163 179.041 176.870 0.012 0.000 1.077 73 L CA 1.619 56.473 54.840 0.022 0.000 0.747 73 L CB -0.343 41.733 42.059 0.029 0.000 0.896 73 L HN 0.125 nan 8.230 nan 0.000 0.432 74 M N -0.679 118.927 119.600 0.011 0.000 2.065 74 M HA -0.225 4.257 4.480 0.004 0.000 0.259 74 M C 2.277 178.578 176.300 0.001 0.000 1.069 74 M CA 1.693 56.998 55.300 0.007 0.000 1.110 74 M CB -1.092 31.512 32.600 0.006 0.000 1.328 74 M HN 0.239 nan 8.290 nan 0.000 0.405 75 I N -0.145 120.427 120.570 0.003 0.000 2.179 75 I HA -0.264 3.908 4.170 0.004 0.000 0.242 75 I C 2.507 178.613 176.117 -0.018 0.000 1.088 75 I CA 1.390 62.691 61.300 0.001 0.000 1.357 75 I CB -1.121 36.889 38.000 0.015 0.000 1.051 75 I HN 0.347 nan 8.210 nan 0.000 0.409 76 M N 0.123 119.708 119.600 -0.026 0.000 2.080 76 M HA -0.183 4.299 4.480 0.004 0.000 0.260 76 M C 2.449 178.703 176.300 -0.076 0.000 1.068 76 M CA 1.514 56.777 55.300 -0.062 0.000 1.109 76 M CB -0.499 32.071 32.600 -0.050 0.000 1.342 76 M HN 0.025 nan 8.290 nan 0.000 0.405 77 V N 0.533 120.421 119.914 -0.044 0.000 2.287 77 V HA -0.310 3.813 4.120 0.004 0.000 0.248 77 V C 1.883 177.952 176.094 -0.042 0.000 1.053 77 V CA 2.393 64.668 62.300 -0.041 0.000 1.027 77 V CB -0.756 31.057 31.823 -0.017 0.000 0.646 77 V HN 0.479 nan 8.190 nan 0.000 0.447 78 D N -0.019 120.364 120.400 -0.029 0.000 2.104 78 D HA -0.162 4.480 4.640 0.004 0.000 0.194 78 D C 2.112 178.391 176.300 -0.034 0.000 0.994 78 D CA 1.563 55.549 54.000 -0.024 0.000 0.830 78 D CB -0.177 40.616 40.800 -0.012 0.000 0.959 78 D HN 0.383 nan 8.370 nan 0.000 0.452 79 A N -0.022 122.770 122.820 -0.046 0.000 1.902 79 A HA -0.107 4.215 4.320 0.004 0.000 0.217 79 A C 2.392 179.928 177.584 -0.079 0.000 1.181 79 A CA 1.161 53.164 52.037 -0.057 0.000 0.623 79 A CB -0.886 18.074 19.000 -0.067 0.000 0.818 79 A HN 0.361 nan 8.150 nan 0.000 0.443 80 L N -0.500 120.656 121.223 -0.113 0.000 2.017 80 L HA -0.218 4.125 4.340 0.004 0.000 0.208 80 L C 2.669 179.499 176.870 -0.067 0.000 1.073 80 L CA 1.999 56.764 54.840 -0.125 0.000 0.745 80 L CB -0.430 41.533 42.059 -0.161 0.000 0.894 80 L HN 0.479 nan 8.230 nan 0.000 0.432 81 K N 0.510 120.881 120.400 -0.050 0.000 2.063 81 K HA -0.191 4.132 4.320 0.004 0.000 0.208 81 K C 2.235 178.821 176.600 -0.023 0.000 1.048 81 K CA 1.461 57.730 56.287 -0.030 0.000 0.928 81 K CB 0.008 32.493 32.500 -0.024 0.000 0.713 81 K HN 0.241 nan 8.250 nan 0.000 0.442 82 R N -0.399 120.086 120.500 -0.025 0.000 2.189 82 R HA 0.017 4.360 4.340 0.004 0.000 0.218 82 R C 1.690 177.980 176.300 -0.016 0.000 1.074 82 R CA 0.740 56.830 56.100 -0.017 0.000 0.991 82 R CB 0.030 30.321 30.300 -0.014 0.000 0.883 82 R HN 0.157 nan 8.270 nan 0.000 0.457 83 A N 0.655 123.461 122.820 -0.024 0.000 2.327 83 A HA 0.104 4.427 4.320 0.004 0.000 0.228 83 A C 0.422 178.001 177.584 -0.008 0.000 1.275 83 A CA -0.021 52.005 52.037 -0.018 0.000 0.875 83 A CB 0.057 19.038 19.000 -0.032 0.000 0.925 83 A HN 0.164 nan 8.150 nan 0.000 0.493 84 S N -1.505 114.191 115.700 -0.008 0.000 3.641 84 S HA -0.178 4.294 4.470 0.004 0.000 0.346 84 S C 0.621 175.225 174.600 0.006 0.000 1.074 84 S CA 0.303 58.503 58.200 -0.000 0.000 1.026 84 S CB -2.350 60.853 63.200 0.005 0.000 0.908 84 S HN 1.804 nan 8.310 nan 0.000 0.479 85 A N 0.711 123.532 122.820 0.001 0.000 2.565 85 A HA 0.487 4.809 4.320 0.004 0.000 0.237 85 A C 1.592 179.185 177.584 0.015 0.000 1.053 85 A CA 0.508 52.553 52.037 0.014 0.000 0.755 85 A CB -0.031 18.971 19.000 0.003 0.000 0.980 85 A HN 1.006 nan 8.150 nan 0.000 0.506 86 G N 1.205 110.022 108.800 0.028 0.000 2.422 86 G HA2 0.084 4.047 3.960 0.004 0.000 0.218 86 G HA3 0.084 4.047 3.960 0.004 0.000 0.218 86 G C 0.835 175.743 174.900 0.013 0.000 1.140 86 G CA 1.019 46.132 45.100 0.022 0.000 0.775 86 G HN 0.887 nan 8.290 nan 0.000 0.545 87 R N -1.079 119.429 120.500 0.014 0.000 2.634 87 R HA 0.498 4.840 4.340 0.004 0.000 0.263 87 R C -2.041 174.242 176.300 -0.028 0.000 1.060 87 R CA -0.720 55.373 56.100 -0.013 0.000 0.898 87 R CB 1.098 31.389 30.300 -0.016 0.000 1.253 87 R HN 0.050 nan 8.270 nan 0.000 0.461 88 I N 2.192 122.720 120.570 -0.071 0.000 2.436 88 I HA 0.343 4.516 4.170 0.004 0.000 0.289 88 I C -0.547 175.449 176.117 -0.201 0.000 1.010 88 I CA -0.631 60.609 61.300 -0.100 0.000 1.098 88 I CB 2.510 40.473 38.000 -0.062 0.000 1.266 88 I HN 0.473 nan 8.210 nan 0.000 0.434 89 T N 4.948 119.297 114.554 -0.342 0.000 2.812 89 T HA 0.597 4.950 4.350 0.004 0.000 0.282 89 T C -0.219 174.289 174.700 -0.321 0.000 0.990 89 T CA -0.557 61.246 62.100 -0.496 0.000 0.960 89 T CB 1.623 69.794 68.868 -1.163 0.000 0.948 89 T HN 0.621 nan 8.240 nan 0.000 0.438 90 A N 2.648 125.353 122.820 -0.192 0.000 2.260 90 A HA 0.713 5.036 4.320 0.004 0.000 0.312 90 A C 0.470 178.027 177.584 -0.045 0.000 1.321 90 A CA -0.779 51.218 52.037 -0.067 0.000 0.928 90 A CB -0.006 18.994 19.000 -0.000 0.000 1.158 90 A HN 0.994 nan 8.150 nan 0.000 0.542 91 A N 3.698 126.543 122.820 0.041 0.000 2.316 91 A HA 0.606 4.928 4.320 0.004 0.000 0.311 91 A C -0.240 177.455 177.584 0.183 0.000 1.339 91 A CA -0.222 51.911 52.037 0.160 0.000 0.960 91 A CB -0.507 18.733 19.000 0.399 0.000 1.152 91 A HN 0.742 nan 8.150 nan 0.000 0.547 92 I N 4.963 125.629 120.570 0.160 0.000 2.557 92 I HA 0.226 4.399 4.170 0.004 0.000 0.277 92 I C -1.948 174.278 176.117 0.181 0.000 1.106 92 I CA -1.747 59.653 61.300 0.168 0.000 1.180 92 I CB 1.772 39.892 38.000 0.199 0.000 1.392 92 I HN 0.387 nan 8.210 nan 0.000 0.506 93 P HA -0.211 nan 4.420 nan 0.000 0.214 93 P C -0.086 177.352 177.300 0.230 0.000 1.163 93 P CA 1.391 64.639 63.100 0.246 0.000 0.889 93 P CB 0.067 31.925 31.700 0.264 0.000 0.790 94 Y N -0.351 119.919 120.300 -0.050 0.000 2.353 94 Y HA 0.447 4.999 4.550 0.003 0.000 0.340 94 Y C -0.906 174.957 175.900 -0.062 0.000 0.972 94 Y CA -1.513 56.369 58.100 -0.363 0.000 1.157 94 Y CB 0.147 38.325 38.460 -0.470 0.000 1.157 94 Y HN -0.229 nan 8.280 nan 0.000 0.495 95 F N 6.730 126.240 119.950 -0.734 0.000 2.335 95 F HA 0.543 5.075 4.527 0.009 0.000 0.365 95 F C 0.763 176.147 175.800 -0.693 0.000 1.122 95 F CA -0.610 57.115 58.000 -0.458 0.000 1.151 95 F CB 0.094 38.978 39.000 -0.194 0.000 1.282 95 F HN 0.714 nan 8.300 nan 0.000 0.513 96 G N 3.528 111.923 108.800 -0.675 0.000 2.614 96 G HA2 0.105 4.067 3.960 0.004 0.000 0.239 96 G HA3 0.105 4.067 3.960 0.004 0.000 0.239 96 G C -0.545 174.220 174.900 -0.226 0.000 1.240 96 G CA -0.016 44.831 45.100 -0.422 0.000 0.842 96 G HN 0.895 nan 8.290 nan 0.000 0.584 97 Y N -1.221 119.021 120.300 -0.097 0.000 4.929 97 Y HA -0.326 4.226 4.550 0.003 0.000 0.253 97 Y C 2.347 178.325 175.900 0.130 0.000 0.946 97 Y CA 0.927 59.028 58.100 0.002 0.000 1.905 97 Y CB -1.662 36.780 38.460 -0.029 0.000 1.400 97 Y HN 0.736 nan 8.280 nan 0.000 0.531 98 A N 0.133 123.116 122.820 0.272 0.000 2.019 98 A HA -0.176 4.147 4.320 0.004 0.000 0.219 98 A C 2.163 179.869 177.584 0.204 0.000 1.164 98 A CA 1.795 54.014 52.037 0.304 0.000 0.644 98 A CB -0.407 18.738 19.000 0.242 0.000 0.805 98 A HN 0.576 nan 8.150 nan 0.000 0.449 99 R N -0.937 119.604 120.500 0.068 0.000 2.276 99 R HA 0.048 4.391 4.340 0.004 0.000 0.203 99 R C 0.107 176.484 176.300 0.129 0.000 1.017 99 R CA 0.318 56.434 56.100 0.026 0.000 1.010 99 R CB 0.141 30.374 30.300 -0.111 0.000 0.900 99 R HN 0.310 nan 8.270 nan 0.000 0.469 100 Q N 1.351 121.258 119.800 0.179 0.000 2.655 100 Q HA 0.014 4.357 4.340 0.004 0.000 0.228 100 Q C -0.521 175.606 176.000 0.211 0.000 1.186 100 Q CA 0.173 56.083 55.803 0.178 0.000 1.004 100 Q CB 1.021 29.869 28.738 0.183 0.000 1.242 100 Q HN 0.290 nan 8.270 nan 0.000 0.558 101 D N 0.564 121.103 120.400 0.232 0.000 2.469 101 D HA 0.071 4.714 4.640 0.004 0.000 0.215 101 D C 0.288 176.753 176.300 0.274 0.000 1.154 101 D CA -0.160 54.045 54.000 0.342 0.000 0.832 101 D CB 0.598 41.601 40.800 0.339 0.000 1.008 101 D HN 0.378 nan 8.370 nan 0.000 0.506 102 R N -1.465 119.125 120.500 0.149 0.000 2.741 102 R HA 0.498 4.841 4.340 0.004 0.000 0.276 102 R C -1.549 174.785 176.300 0.058 0.000 1.028 102 R CA -0.989 55.171 56.100 0.100 0.000 0.865 102 R CB 0.778 31.143 30.300 0.108 0.000 1.268 102 R HN -0.197 nan 8.270 nan 0.000 0.475 103 R N 1.240 121.762 120.500 0.036 0.000 2.215 103 R HA 0.372 4.715 4.340 0.004 0.000 0.336 103 R C -2.274 174.045 176.300 0.032 0.000 0.996 103 R CA -1.686 54.430 56.100 0.027 0.000 0.847 103 R CB 0.953 31.259 30.300 0.009 0.000 1.127 103 R HN 0.418 nan 8.270 nan 0.000 0.465 104 P HA -0.045 nan 4.420 nan 0.000 0.269 104 P C 0.617 177.931 177.300 0.024 0.000 1.211 104 P CA -0.291 62.829 63.100 0.033 0.000 0.781 104 P CB 0.687 32.408 31.700 0.035 0.000 0.877 105 R N 0.822 121.336 120.500 0.023 0.000 2.227 105 R HA -0.211 4.131 4.340 0.004 0.000 0.246 105 R C 0.410 176.719 176.300 0.014 0.000 1.119 105 R CA 2.351 58.462 56.100 0.018 0.000 0.930 105 R CB -0.672 29.638 30.300 0.017 0.000 0.912 105 R HN 0.417 nan 8.270 nan 0.000 0.435 106 S N -1.008 114.700 115.700 0.014 0.000 2.457 106 S HA 0.483 4.955 4.470 0.004 0.000 0.237 106 S C -1.089 173.518 174.600 0.011 0.000 1.213 106 S CA -0.182 58.025 58.200 0.011 0.000 1.218 106 S CB 1.628 64.834 63.200 0.011 0.000 0.922 106 S HN 0.475 nan 8.310 nan 0.000 0.488 107 A N 1.708 124.535 122.820 0.012 0.000 2.357 107 A HA 0.554 4.876 4.320 0.004 0.000 0.295 107 A C -0.096 177.492 177.584 0.007 0.000 1.121 107 A CA -0.807 51.237 52.037 0.012 0.000 0.742 107 A CB 0.846 19.857 19.000 0.018 0.000 1.181 107 A HN 0.436 nan 8.150 nan 0.000 0.454 108 R N 1.971 122.474 120.500 0.004 0.000 3.268 108 R HA 0.327 4.670 4.340 0.004 0.000 0.217 108 R C 0.049 176.347 176.300 -0.002 0.000 1.568 108 R CA -0.010 56.090 56.100 -0.001 0.000 1.322 108 R CB -0.255 30.043 30.300 -0.003 0.000 1.280 108 R HN 0.638 nan 8.270 nan 0.000 0.667 109 V N -1.943 117.970 119.914 -0.002 0.000 3.103 109 V HA 0.869 4.991 4.120 0.004 0.000 0.318 109 V C 0.168 176.253 176.094 -0.015 0.000 1.114 109 V CA -1.348 60.952 62.300 -0.001 0.000 1.020 109 V CB 1.775 33.607 31.823 0.014 0.000 1.085 109 V HN 0.415 nan 8.190 nan 0.000 0.446 110 A N 1.384 124.193 122.820 -0.019 0.000 2.302 110 A HA 0.754 5.077 4.320 0.004 0.000 0.285 110 A C -0.010 177.547 177.584 -0.044 0.000 1.105 110 A CA -0.686 51.323 52.037 -0.046 0.000 0.816 110 A CB 0.096 19.058 19.000 -0.062 0.000 1.067 110 A HN 0.889 nan 8.150 nan 0.000 0.489 111 I N 2.717 123.233 120.570 -0.089 0.000 2.257 111 I HA 0.049 4.222 4.170 0.004 0.000 0.290 111 I C 0.950 176.989 176.117 -0.130 0.000 1.137 111 I CA -0.067 61.168 61.300 -0.109 0.000 1.255 111 I CB 0.292 38.166 38.000 -0.209 0.000 1.485 111 I HN 0.699 nan 8.210 nan 0.000 0.534 112 S N 3.381 119.047 115.700 -0.057 0.000 2.382 112 S HA -0.212 4.260 4.470 0.004 0.000 0.228 112 S C 2.309 176.870 174.600 -0.064 0.000 1.027 112 S CA 1.475 59.599 58.200 -0.127 0.000 0.991 112 S CB -0.025 63.104 63.200 -0.119 0.000 0.823 112 S HN 0.793 nan 8.310 nan 0.000 0.469 113 A N 1.508 124.403 122.820 0.125 0.000 2.024 113 A HA -0.152 4.171 4.320 0.004 0.000 0.220 113 A C 2.026 179.715 177.584 0.176 0.000 1.164 113 A CA 1.986 54.224 52.037 0.335 0.000 0.643 113 A CB -0.405 18.913 19.000 0.529 0.000 0.806 113 A HN 0.387 nan 8.150 nan 0.000 0.451 114 K N -0.329 119.962 120.400 -0.181 0.000 2.098 114 K HA 0.059 4.382 4.320 0.004 0.000 0.203 114 K C 1.621 178.063 176.600 -0.263 0.000 1.051 114 K CA 1.456 57.489 56.287 -0.424 0.000 0.957 114 K CB -0.693 31.303 32.500 -0.840 0.000 0.738 114 K HN 0.120 nan 8.250 nan 0.000 0.447 115 V N 0.753 120.535 119.914 -0.220 0.000 2.278 115 V HA -0.288 3.834 4.120 0.004 0.000 0.251 115 V C 2.306 178.308 176.094 -0.153 0.000 1.062 115 V CA 2.042 64.231 62.300 -0.185 0.000 1.038 115 V CB -0.567 31.134 31.823 -0.202 0.000 0.646 115 V HN 0.172 nan 8.190 nan 0.000 0.447 116 V N 0.238 120.073 119.914 -0.131 0.000 2.332 116 V HA -0.282 3.841 4.120 0.004 0.000 0.248 116 V C 2.711 178.807 176.094 0.002 0.000 1.055 116 V CA 2.052 64.317 62.300 -0.059 0.000 1.038 116 V CB -1.328 30.469 31.823 -0.042 0.000 0.651 116 V HN 0.574 nan 8.190 nan 0.000 0.450 117 A N 0.578 123.334 122.820 -0.106 0.000 1.883 117 A HA -0.269 4.053 4.320 0.004 0.000 0.217 117 A C 2.095 179.527 177.584 -0.253 0.000 1.186 117 A CA 2.274 53.993 52.037 -0.531 0.000 0.624 117 A CB -0.778 17.559 19.000 -1.106 0.000 0.822 117 A HN 0.585 nan 8.150 nan 0.000 0.444 118 N N -0.331 118.256 118.700 -0.189 0.000 2.069 118 N HA -0.163 4.579 4.740 0.004 0.000 0.191 118 N C 1.784 177.267 175.510 -0.044 0.000 1.031 118 N CA 1.872 54.861 53.050 -0.103 0.000 0.852 118 N CB -0.514 37.906 38.487 -0.112 0.000 1.018 118 N HN 0.573 nan 8.380 nan 0.000 0.423 119 M N -0.059 119.514 119.600 -0.045 0.000 2.073 119 M HA -0.182 4.301 4.480 0.004 0.000 0.258 119 M C 1.697 178.011 176.300 0.023 0.000 1.070 119 M CA 1.283 56.571 55.300 -0.020 0.000 1.103 119 M CB -0.325 32.254 32.600 -0.036 0.000 1.321 119 M HN 0.067 nan 8.290 nan 0.000 0.405 120 L N 0.429 121.696 121.223 0.073 0.000 2.013 120 L HA -0.217 4.126 4.340 0.004 0.000 0.212 120 L C 2.244 179.184 176.870 0.118 0.000 1.073 120 L CA 1.950 56.869 54.840 0.132 0.000 0.753 120 L CB -1.151 41.080 42.059 0.287 0.000 0.890 120 L HN 0.348 nan 8.230 nan 0.000 0.432 121 E N -1.150 119.127 120.200 0.128 0.000 2.072 121 E HA -0.230 4.122 4.350 0.004 0.000 0.191 121 E C 2.141 178.769 176.600 0.048 0.000 0.985 121 E CA 0.928 57.388 56.400 0.101 0.000 0.801 121 E CB -0.125 29.638 29.700 0.104 0.000 0.750 121 E HN 0.269 nan 8.360 nan 0.000 0.452 122 I N 0.780 121.366 120.570 0.027 0.000 2.493 122 I HA -0.150 4.023 4.170 0.004 0.000 0.254 122 I C 1.991 178.114 176.117 0.009 0.000 1.160 122 I CA 0.738 62.044 61.300 0.010 0.000 1.445 122 I CB -0.193 37.804 38.000 -0.004 0.000 1.086 122 I HN -0.009 nan 8.210 nan 0.000 0.433 123 A N -0.288 122.542 122.820 0.015 0.000 2.015 123 A HA 0.265 4.588 4.320 0.004 0.000 0.219 123 A C 1.974 179.561 177.584 0.005 0.000 1.163 123 A CA 1.166 53.208 52.037 0.009 0.000 0.646 123 A CB -0.773 18.236 19.000 0.014 0.000 0.806 123 A HN 0.720 nan 8.150 nan 0.000 0.448 124 G N -2.487 106.320 108.800 0.011 0.000 2.198 124 G HA2 -0.075 3.888 3.960 0.004 0.000 0.156 124 G HA3 -0.075 3.888 3.960 0.004 0.000 0.156 124 G C 0.019 174.918 174.900 -0.002 0.000 1.012 124 G CA -0.122 44.980 45.100 0.002 0.000 0.692 124 G HN 0.666 nan 8.290 nan 0.000 0.492 125 V N 0.783 120.705 119.914 0.014 0.000 2.637 125 V HA 0.309 4.432 4.120 0.004 0.000 0.296 125 V C 1.281 177.369 176.094 -0.009 0.000 1.046 125 V CA 1.013 63.312 62.300 -0.002 0.000 1.066 125 V CB 1.442 33.281 31.823 0.027 0.000 0.968 125 V HN 0.466 nan 8.190 nan 0.000 0.483 126 E N 3.250 123.415 120.200 -0.058 0.000 2.413 126 E HA 0.248 4.600 4.350 0.004 0.000 0.203 126 E C 0.103 176.642 176.600 -0.102 0.000 0.957 126 E CA 0.107 56.470 56.400 -0.063 0.000 0.950 126 E CB 0.622 30.281 29.700 -0.070 0.000 0.957 126 E HN 0.603 nan 8.360 nan 0.000 0.497 127 R N 0.635 121.039 120.500 -0.161 0.000 2.604 127 R HA 0.406 4.749 4.340 0.004 0.000 0.270 127 R C -1.258 174.885 176.300 -0.261 0.000 1.052 127 R CA -0.660 55.311 56.100 -0.215 0.000 0.902 127 R CB 1.843 31.995 30.300 -0.246 0.000 1.233 127 R HN -0.075 nan 8.270 nan 0.000 0.455 128 I N 3.910 124.295 120.570 -0.307 0.000 2.404 128 I HA 0.458 4.631 4.170 0.004 0.000 0.293 128 I C -0.058 175.922 176.117 -0.229 0.000 0.992 128 I CA -0.743 60.367 61.300 -0.317 0.000 1.149 128 I CB 1.762 39.403 38.000 -0.599 0.000 1.315 128 I HN 0.549 nan 8.210 nan 0.000 0.446 129 I N 4.646 125.137 120.570 -0.131 0.000 2.406 129 I HA 0.424 4.597 4.170 0.004 0.000 0.290 129 I C 0.153 176.281 176.117 0.017 0.000 0.999 129 I CA -0.127 61.151 61.300 -0.037 0.000 1.124 129 I CB 2.179 40.225 38.000 0.077 0.000 1.289 129 I HN 0.505 nan 8.210 nan 0.000 0.441 130 T N 6.378 120.927 114.554 -0.008 0.000 2.841 130 T HA 0.614 4.966 4.350 0.004 0.000 0.296 130 T C -1.356 173.358 174.700 0.023 0.000 1.166 130 T CA -0.649 61.470 62.100 0.033 0.000 1.007 130 T CB 1.803 70.662 68.868 -0.015 0.000 1.253 130 T HN 0.550 nan 8.240 nan 0.000 0.511 131 M N 2.524 122.193 119.600 0.114 0.000 2.259 131 M HA 0.353 4.836 4.480 0.004 0.000 0.304 131 M C -0.865 175.569 176.300 0.224 0.000 1.019 131 M CA -0.231 55.145 55.300 0.127 0.000 0.922 131 M CB 1.007 33.731 32.600 0.207 0.000 1.600 131 M HN 0.769 nan 8.290 nan 0.000 0.433 132 D N 3.032 123.453 120.400 0.036 0.000 2.735 132 D HA -0.184 4.459 4.640 0.004 0.000 0.235 132 D C -0.520 175.885 176.300 0.175 0.000 1.175 132 D CA 0.594 54.664 54.000 0.118 0.000 0.683 132 D CB -0.935 39.974 40.800 0.181 0.000 1.008 132 D HN 0.510 nan 8.370 nan 0.000 0.416 133 L N 0.729 121.982 121.223 0.051 0.000 2.578 133 L HA -0.074 4.269 4.340 0.004 0.000 0.279 133 L C 1.806 178.726 176.870 0.083 0.000 1.227 133 L CA 0.560 55.416 54.840 0.027 0.000 0.900 133 L CB 0.674 42.673 42.059 -0.100 0.000 1.144 133 L HN 0.172 nan 8.230 nan 0.000 0.496 134 H N 4.069 123.158 119.070 0.032 0.000 2.387 134 H HA 0.198 4.758 4.556 0.006 0.000 0.299 134 H C 0.067 175.418 175.328 0.038 0.000 1.090 134 H CA 1.271 57.358 56.048 0.066 0.000 1.332 134 H CB 0.302 30.113 29.762 0.082 0.000 1.386 134 H HN 0.675 nan 8.280 nan 0.000 0.516 135 A N -0.322 122.472 122.820 -0.043 0.000 2.375 135 A HA 0.268 4.591 4.320 0.004 0.000 0.295 135 A C 0.127 177.636 177.584 -0.125 0.000 1.066 135 A CA -0.448 51.523 52.037 -0.111 0.000 0.722 135 A CB 1.091 20.058 19.000 -0.055 0.000 1.206 135 A HN 0.313 nan 8.150 nan 0.000 0.435 136 D N 1.352 121.688 120.400 -0.107 0.000 2.221 136 D HA -0.147 4.495 4.640 0.004 0.000 0.204 136 D C 1.449 177.646 176.300 -0.172 0.000 0.982 136 D CA 1.584 55.520 54.000 -0.107 0.000 0.857 136 D CB 0.141 40.908 40.800 -0.054 0.000 0.934 136 D HN 0.678 nan 8.370 nan 0.000 0.475 137 Q N -0.004 119.670 119.800 -0.211 0.000 2.291 137 Q HA 0.009 4.351 4.340 0.004 0.000 0.205 137 Q C 2.156 177.753 176.000 -0.671 0.000 0.970 137 Q CA 0.323 55.944 55.803 -0.303 0.000 0.876 137 Q CB -0.148 28.463 28.738 -0.212 0.000 0.935 137 Q HN 0.409 nan 8.270 nan 0.000 0.455 138 I N 0.329 120.477 120.570 -0.703 0.000 2.286 138 I HA -0.345 3.828 4.170 0.004 0.000 0.248 138 I C 2.104 177.947 176.117 -0.457 0.000 1.115 138 I CA 1.127 61.865 61.300 -0.937 0.000 1.392 138 I CB -0.351 37.364 38.000 -0.474 0.000 1.065 138 I HN 0.308 nan 8.210 nan 0.000 0.418 139 Q N 0.511 120.165 119.800 -0.243 0.000 2.173 139 Q HA -0.222 4.120 4.340 0.004 0.000 0.208 139 Q C 2.201 178.216 176.000 0.023 0.000 0.989 139 Q CA 1.731 57.498 55.803 -0.060 0.000 0.872 139 Q CB -0.518 28.165 28.738 -0.092 0.000 0.909 139 Q HN 0.679 nan 8.270 nan 0.000 0.420 140 G N -0.927 107.817 108.800 -0.094 0.000 2.848 140 G HA2 -0.108 3.855 3.960 0.004 0.000 0.208 140 G HA3 -0.108 3.855 3.960 0.004 0.000 0.208 140 G C 0.726 175.739 174.900 0.188 0.000 1.152 140 G CA -0.062 45.050 45.100 0.021 0.000 0.789 140 G HN 0.182 nan 8.290 nan 0.000 0.531 141 F N 0.001 119.942 119.950 -0.014 0.000 2.512 141 F HA 0.406 4.934 4.527 0.003 0.000 0.296 141 F C 0.645 176.291 175.800 -0.257 0.000 1.110 141 F CA -1.318 56.587 58.000 -0.158 0.000 1.446 141 F CB -0.459 38.385 39.000 -0.259 0.000 1.092 141 F HN -0.066 nan 8.300 nan 0.000 0.554 142 F N 0.375 120.406 119.950 0.135 0.000 2.397 142 F HA 0.282 4.810 4.527 0.003 0.000 0.331 142 F C 1.243 177.066 175.800 0.037 0.000 1.090 142 F CA -0.670 57.368 58.000 0.064 0.000 1.065 142 F CB 0.750 39.759 39.000 0.016 0.000 1.184 142 F HN -0.214 nan 8.300 nan 0.000 0.499 143 D N 2.460 122.993 120.400 0.221 0.000 2.402 143 D HA 0.155 4.798 4.640 0.004 0.000 0.216 143 D C 0.075 176.440 176.300 0.108 0.000 1.128 143 D CA 0.446 54.523 54.000 0.128 0.000 0.833 143 D CB 0.336 41.182 40.800 0.078 0.000 0.971 143 D HN 0.362 nan 8.370 nan 0.000 0.503 144 I N -2.012 118.645 120.570 0.145 0.000 2.707 144 I HA 0.519 4.691 4.170 0.004 0.000 0.309 144 I C -2.516 173.587 176.117 -0.025 0.000 1.001 144 I CA -2.487 58.841 61.300 0.047 0.000 1.129 144 I CB 1.390 39.412 38.000 0.037 0.000 1.308 144 I HN -0.367 nan 8.210 nan 0.000 0.466 145 P HA 0.075 nan 4.420 nan 0.000 0.266 145 P C -0.765 176.421 177.300 -0.190 0.000 1.195 145 P CA 0.011 63.052 63.100 -0.099 0.000 0.768 145 P CB 0.979 32.628 31.700 -0.084 0.000 0.838 146 V N 3.433 123.234 119.914 -0.189 0.000 2.483 146 V HA 0.237 4.360 4.120 0.004 0.000 0.297 146 V C -0.322 175.667 176.094 -0.175 0.000 1.027 146 V CA -0.454 61.687 62.300 -0.266 0.000 0.855 146 V CB 1.928 33.557 31.823 -0.324 0.000 0.995 146 V HN 0.437 nan 8.190 nan 0.000 0.424 147 D N 3.548 123.852 120.400 -0.161 0.000 2.427 147 D HA 0.234 4.876 4.640 0.004 0.000 0.226 147 D C -0.344 175.880 176.300 -0.128 0.000 1.076 147 D CA -0.168 53.766 54.000 -0.110 0.000 0.849 147 D CB 1.546 42.310 40.800 -0.060 0.000 1.052 147 D HN 0.506 nan 8.370 nan 0.000 0.515 148 N N 3.094 121.693 118.700 -0.167 0.000 2.437 148 N HA 0.207 4.950 4.740 0.004 0.000 0.243 148 N C -0.431 174.840 175.510 -0.399 0.000 1.041 148 N CA -0.466 52.431 53.050 -0.255 0.000 0.940 148 N CB 0.307 38.630 38.487 -0.273 0.000 1.133 148 N HN 0.394 nan 8.380 nan 0.000 0.506 149 I N -0.014 120.366 120.570 -0.317 0.000 2.577 149 I HA 0.517 4.689 4.170 0.004 0.000 0.305 149 I C -0.897 174.985 176.117 -0.391 0.000 0.986 149 I CA -0.970 60.156 61.300 -0.289 0.000 1.189 149 I CB 0.980 38.947 38.000 -0.054 0.000 1.355 149 I HN 0.247 nan 8.210 nan 0.000 0.476 150 Y N 2.555 122.875 120.300 0.033 0.000 2.387 150 Y HA 0.593 5.146 4.550 0.005 0.000 0.336 150 Y C 0.892 176.801 175.900 0.015 0.000 1.067 150 Y CA -0.770 57.345 58.100 0.024 0.000 1.114 150 Y CB 2.076 40.544 38.460 0.014 0.000 1.208 150 Y HN 0.698 nan 8.280 nan 0.000 0.458 151 A N 0.628 123.538 122.820 0.151 0.000 2.307 151 A HA 0.003 4.325 4.320 0.004 0.000 0.218 151 A C 1.933 179.563 177.584 0.078 0.000 1.228 151 A CA 0.710 52.793 52.037 0.077 0.000 0.857 151 A CB -1.131 17.877 19.000 0.014 0.000 0.897 151 A HN 0.941 nan 8.150 nan 0.000 0.495 152 T N -0.981 113.633 114.554 0.100 0.000 2.653 152 T HA -0.153 4.200 4.350 0.004 0.000 0.268 152 T C -0.205 174.505 174.700 0.016 0.000 1.035 152 T CA 1.793 63.917 62.100 0.040 0.000 1.154 152 T CB -1.756 67.114 68.868 0.003 0.000 0.862 152 T HN 0.343 nan 8.240 nan 0.000 0.441 153 P HA -0.035 nan 4.420 nan 0.000 0.216 153 P C 1.938 179.243 177.300 0.008 0.000 1.153 153 P CA 1.314 64.421 63.100 0.012 0.000 0.858 153 P CB -0.406 31.309 31.700 0.024 0.000 0.789 154 I N -4.690 115.894 120.570 0.023 0.000 2.500 154 I HA -0.087 4.086 4.170 0.004 0.000 0.252 154 I C 2.003 178.150 176.117 0.051 0.000 1.142 154 I CA 1.190 62.507 61.300 0.029 0.000 1.451 154 I CB -1.035 36.983 38.000 0.029 0.000 1.093 154 I HN -0.126 nan 8.210 nan 0.000 0.430 155 L N 0.479 121.737 121.223 0.060 0.000 2.023 155 L HA -0.127 4.216 4.340 0.004 0.000 0.205 155 L C 2.609 179.426 176.870 -0.087 0.000 1.073 155 L CA 0.947 55.844 54.840 0.094 0.000 0.745 155 L CB -0.594 41.536 42.059 0.119 0.000 0.900 155 L HN 0.250 nan 8.230 nan 0.000 0.435 156 L N 0.362 121.521 121.223 -0.107 0.000 2.141 156 L HA -0.055 4.288 4.340 0.004 0.000 0.209 156 L C 2.587 179.397 176.870 -0.101 0.000 1.094 156 L CA 1.781 56.534 54.840 -0.145 0.000 0.763 156 L CB -1.534 40.464 42.059 -0.101 0.000 0.908 156 L HN 0.185 nan 8.230 nan 0.000 0.437 157 G N -0.690 108.079 108.800 -0.052 0.000 2.491 157 G HA2 -0.418 3.545 3.960 0.004 0.000 0.218 157 G HA3 -0.418 3.545 3.960 0.004 0.000 0.218 157 G C 1.381 176.259 174.900 -0.037 0.000 1.180 157 G CA 1.210 46.288 45.100 -0.036 0.000 0.774 157 G HN 0.456 nan 8.290 nan 0.000 0.562 158 D N -0.491 119.910 120.400 0.001 0.000 2.144 158 D HA -0.035 4.608 4.640 0.004 0.000 0.200 158 D C 2.404 178.701 176.300 -0.005 0.000 0.978 158 D CA 0.473 54.497 54.000 0.040 0.000 0.833 158 D CB -0.213 40.692 40.800 0.175 0.000 0.961 158 D HN 0.254 nan 8.370 nan 0.000 0.470 159 L N 0.178 121.343 121.223 -0.096 0.000 2.017 159 L HA -0.138 4.205 4.340 0.004 0.000 0.208 159 L C 2.488 179.260 176.870 -0.163 0.000 1.073 159 L CA 1.341 56.074 54.840 -0.179 0.000 0.745 159 L CB -0.244 41.580 42.059 -0.391 0.000 0.894 159 L HN 0.119 nan 8.230 nan 0.000 0.432 160 R N -0.348 120.070 120.500 -0.137 0.000 2.115 160 R HA -0.205 4.138 4.340 0.004 0.000 0.230 160 R C 2.173 178.389 176.300 -0.139 0.000 1.111 160 R CA 1.016 57.044 56.100 -0.121 0.000 0.976 160 R CB -0.217 30.030 30.300 -0.088 0.000 0.870 160 R HN 0.289 nan 8.270 nan 0.000 0.445 161 K N 1.373 121.695 120.400 -0.130 0.000 2.360 161 K HA -0.155 4.168 4.320 0.004 0.000 0.201 161 K C 1.016 177.503 176.600 -0.189 0.000 1.046 161 K CA 1.256 57.468 56.287 -0.125 0.000 0.945 161 K CB 0.261 32.710 32.500 -0.086 0.000 0.750 161 K HN 0.310 nan 8.250 nan 0.000 0.464 162 Q N -0.368 119.243 119.800 -0.315 0.000 2.135 162 Q HA 0.106 4.449 4.340 0.004 0.000 0.231 162 Q C -0.576 175.068 176.000 -0.594 0.000 0.817 162 Q CA -0.429 55.083 55.803 -0.486 0.000 1.073 162 Q CB 0.076 28.405 28.738 -0.681 0.000 1.176 162 Q HN 0.033 nan 8.270 nan 0.000 0.478 163 N N 1.954 120.443 118.700 -0.352 0.000 2.777 163 N HA -0.196 4.547 4.740 0.004 0.000 0.290 163 N C -1.370 174.032 175.510 -0.180 0.000 1.040 163 N CA 0.886 53.810 53.050 -0.209 0.000 0.819 163 N CB -0.635 37.775 38.487 -0.128 0.000 0.952 163 N HN 0.337 nan 8.380 nan 0.000 0.584 164 Y N 1.011 121.276 120.300 -0.058 0.000 2.425 164 Y HA 0.205 4.758 4.550 0.004 0.000 0.331 164 Y C -1.223 174.676 175.900 -0.001 0.000 1.157 164 Y CA -1.823 56.257 58.100 -0.033 0.000 1.372 164 Y CB 0.102 38.532 38.460 -0.050 0.000 1.253 164 Y HN 0.272 nan 8.280 nan 0.000 0.536 165 P HA 0.055 nan 4.420 nan 0.000 0.276 165 P C -0.724 176.639 177.300 0.105 0.000 1.235 165 P CA -0.154 63.017 63.100 0.118 0.000 0.772 165 P CB 0.771 32.532 31.700 0.102 0.000 0.871 166 D N -0.281 120.162 120.400 0.071 0.000 2.705 166 D HA -0.173 4.470 4.640 0.004 0.000 0.240 166 D C 0.074 176.409 176.300 0.059 0.000 1.137 166 D CA 0.502 54.534 54.000 0.054 0.000 0.677 166 D CB -1.461 39.365 40.800 0.044 0.000 1.049 166 D HN 0.291 nan 8.370 nan 0.000 0.427 167 L N 0.241 121.504 121.223 0.066 0.000 2.453 167 L HA 0.353 4.696 4.340 0.004 0.000 0.272 167 L C -0.031 176.865 176.870 0.043 0.000 1.182 167 L CA 0.395 55.276 54.840 0.068 0.000 0.858 167 L CB 0.619 42.722 42.059 0.074 0.000 1.120 167 L HN 0.339 nan 8.230 nan 0.000 0.474 168 L N 5.279 126.526 121.223 0.041 0.000 2.441 168 L HA 0.447 4.790 4.340 0.004 0.000 0.270 168 L C -1.026 175.862 176.870 0.029 0.000 0.973 168 L CA -0.693 54.164 54.840 0.028 0.000 0.842 168 L CB 1.879 43.951 42.059 0.023 0.000 1.239 168 L HN 0.324 nan 8.230 nan 0.000 0.406 169 V N 5.458 125.385 119.914 0.020 0.000 2.521 169 V HA 0.181 4.304 4.120 0.004 0.000 0.286 169 V C 0.029 176.135 176.094 0.020 0.000 1.034 169 V CA -0.067 62.245 62.300 0.019 0.000 1.045 169 V CB 1.296 33.123 31.823 0.006 0.000 0.974 169 V HN 0.449 nan 8.190 nan 0.000 0.480 170 V N 4.405 124.336 119.914 0.028 0.000 2.495 170 V HA 0.371 4.493 4.120 0.004 0.000 0.298 170 V C 0.195 176.305 176.094 0.026 0.000 1.031 170 V CA -0.386 61.928 62.300 0.024 0.000 0.871 170 V CB 2.009 33.846 31.823 0.024 0.000 0.988 170 V HN 0.832 nan 8.190 nan 0.000 0.432 171 S N 6.301 122.013 115.700 0.021 0.000 2.430 171 S HA 0.422 4.894 4.470 0.004 0.000 0.289 171 S C -1.085 173.528 174.600 0.023 0.000 1.143 171 S CA -1.216 56.997 58.200 0.023 0.000 1.067 171 S CB 1.252 64.462 63.200 0.017 0.000 0.964 171 S HN 0.686 nan 8.310 nan 0.000 0.485 172 P HA 0.024 nan 4.420 nan 0.000 0.213 172 P C -0.057 177.258 177.300 0.026 0.000 1.176 172 P CA 0.694 63.810 63.100 0.026 0.000 0.894 172 P CB -0.330 31.389 31.700 0.032 0.000 0.771 173 D N 0.625 121.044 120.400 0.032 0.000 2.339 173 D HA 0.009 4.652 4.640 0.004 0.000 0.245 173 D C 1.436 177.751 176.300 0.026 0.000 1.115 173 D CA -0.366 53.653 54.000 0.031 0.000 0.917 173 D CB 1.673 42.498 40.800 0.042 0.000 1.192 173 D HN 0.019 nan 8.370 nan 0.000 0.428 174 V N 0.098 120.026 119.914 0.023 0.000 2.759 174 V HA -0.001 4.121 4.120 0.004 0.000 0.256 174 V C 2.203 178.308 176.094 0.017 0.000 1.080 174 V CA 1.566 63.877 62.300 0.018 0.000 1.101 174 V CB -1.238 30.595 31.823 0.017 0.000 0.698 174 V HN 0.697 nan 8.190 nan 0.000 0.477 175 G N 1.371 110.184 108.800 0.022 0.000 2.511 175 G HA2 -0.067 3.895 3.960 0.004 0.000 0.216 175 G HA3 -0.067 3.895 3.960 0.004 0.000 0.216 175 G C 1.296 176.202 174.900 0.011 0.000 1.218 175 G CA 0.732 45.843 45.100 0.018 0.000 0.788 175 G HN 0.837 nan 8.290 nan 0.000 0.560 176 G N -0.191 108.618 108.800 0.015 0.000 3.562 176 G HA2 0.332 4.294 3.960 0.004 0.000 0.279 176 G HA3 0.332 4.294 3.960 0.004 0.000 0.279 176 G C 1.004 175.910 174.900 0.010 0.000 1.314 176 G CA 0.120 45.226 45.100 0.010 0.000 1.189 176 G HN 0.256 nan 8.290 nan 0.000 0.562 177 V N 0.178 120.096 119.914 0.008 0.000 2.548 177 V HA -0.166 3.956 4.120 0.004 0.000 0.249 177 V C 2.820 178.914 176.094 -0.000 0.000 1.055 177 V CA 1.339 63.643 62.300 0.006 0.000 1.065 177 V CB -0.108 31.718 31.823 0.006 0.000 0.681 177 V HN 0.358 nan 8.190 nan 0.000 0.462 178 V N 0.107 120.019 119.914 -0.003 0.000 2.237 178 V HA -0.272 3.850 4.120 0.004 0.000 0.245 178 V C 2.442 178.528 176.094 -0.014 0.000 1.046 178 V CA 2.164 64.459 62.300 -0.009 0.000 1.007 178 V CB -0.807 31.009 31.823 -0.011 0.000 0.638 178 V HN 0.392 nan 8.190 nan 0.000 0.445 179 R N -0.266 120.224 120.500 -0.016 0.000 2.235 179 R HA 0.046 4.389 4.340 0.004 0.000 0.213 179 R C 2.283 178.571 176.300 -0.019 0.000 1.059 179 R CA 0.925 57.011 56.100 -0.024 0.000 0.997 179 R CB -0.357 29.927 30.300 -0.027 0.000 0.884 179 R HN 0.577 nan 8.270 nan 0.000 0.462 180 A N 0.683 123.499 122.820 -0.007 0.000 1.930 180 A HA -0.148 4.175 4.320 0.004 0.000 0.217 180 A C 2.048 179.627 177.584 -0.008 0.000 1.175 180 A CA 0.952 52.987 52.037 -0.003 0.000 0.627 180 A CB -0.294 18.709 19.000 0.006 0.000 0.815 180 A HN 0.190 nan 8.150 nan 0.000 0.443 181 R N -0.511 119.983 120.500 -0.010 0.000 2.115 181 R HA -0.022 4.321 4.340 0.004 0.000 0.226 181 R C 2.201 178.489 176.300 -0.020 0.000 1.100 181 R CA 1.128 57.220 56.100 -0.012 0.000 0.980 181 R CB -0.282 30.011 30.300 -0.011 0.000 0.875 181 R HN 0.451 nan 8.270 nan 0.000 0.445 182 A N 0.837 123.641 122.820 -0.027 0.000 2.015 182 A HA -0.100 4.223 4.320 0.004 0.000 0.219 182 A C 2.041 179.599 177.584 -0.042 0.000 1.163 182 A CA 0.737 52.751 52.037 -0.038 0.000 0.646 182 A CB -0.365 18.605 19.000 -0.050 0.000 0.806 182 A HN 0.376 nan 8.150 nan 0.000 0.448 183 L N -0.897 120.303 121.223 -0.037 0.000 2.068 183 L HA -0.084 4.259 4.340 0.004 0.000 0.204 183 L C 2.928 179.778 176.870 -0.033 0.000 1.076 183 L CA 1.341 56.157 54.840 -0.040 0.000 0.753 183 L CB -0.579 41.461 42.059 -0.032 0.000 0.910 183 L HN 0.422 nan 8.230 nan 0.000 0.439 184 A N 0.133 122.939 122.820 -0.023 0.000 1.908 184 A HA -0.307 4.016 4.320 0.004 0.000 0.218 184 A C 2.329 179.902 177.584 -0.019 0.000 1.181 184 A CA 2.183 54.210 52.037 -0.016 0.000 0.627 184 A CB -0.579 18.416 19.000 -0.009 0.000 0.818 184 A HN 0.427 nan 8.150 nan 0.000 0.445 185 K N -0.744 119.643 120.400 -0.021 0.000 2.063 185 K HA -0.248 4.075 4.320 0.004 0.000 0.208 185 K C 2.262 178.847 176.600 -0.026 0.000 1.048 185 K CA 1.916 58.190 56.287 -0.022 0.000 0.928 185 K CB -0.188 32.298 32.500 -0.024 0.000 0.713 185 K HN 0.627 nan 8.250 nan 0.000 0.442 186 Q N -0.017 119.764 119.800 -0.033 0.000 2.297 186 Q HA -0.029 4.314 4.340 0.004 0.000 0.204 186 Q C 1.394 177.372 176.000 -0.036 0.000 0.962 186 Q CA 0.787 56.567 55.803 -0.038 0.000 0.879 186 Q CB 0.244 28.953 28.738 -0.048 0.000 0.947 186 Q HN 0.357 nan 8.270 nan 0.000 0.462 187 L N 0.173 121.376 121.223 -0.033 0.000 2.667 187 L HA 0.147 4.490 4.340 0.004 0.000 0.232 187 L C 0.269 177.127 176.870 -0.020 0.000 1.138 187 L CA -0.325 54.497 54.840 -0.030 0.000 0.921 187 L CB -0.162 41.878 42.059 -0.032 0.000 1.180 187 L HN 0.246 nan 8.230 nan 0.000 0.487 188 N N 1.806 120.495 118.700 -0.018 0.000 2.684 188 N HA -0.207 4.535 4.740 0.004 0.000 0.284 188 N C -0.453 175.053 175.510 -0.007 0.000 1.067 188 N CA 0.662 53.705 53.050 -0.012 0.000 0.791 188 N CB -0.309 38.171 38.487 -0.012 0.000 0.934 188 N HN 0.580 nan 8.380 nan 0.000 0.566 189 C N -0.402 118.895 119.300 -0.005 0.000 3.318 189 C HA 0.626 5.088 4.460 0.004 0.000 0.329 189 C C 0.042 175.033 174.990 0.001 0.000 1.449 189 C CA -1.144 57.875 59.018 0.001 0.000 1.397 189 C CB 1.293 29.037 27.740 0.007 0.000 1.810 189 C HN 0.385 nan 8.230 nan 0.000 0.449 190 D N 0.148 120.552 120.400 0.005 0.000 2.414 190 D HA 0.503 5.145 4.640 0.004 0.000 0.251 190 D C -0.552 175.751 176.300 0.005 0.000 1.252 190 D CA -0.018 53.985 54.000 0.005 0.000 0.999 190 D CB 0.520 41.324 40.800 0.007 0.000 1.093 190 D HN 0.647 nan 8.370 nan 0.000 0.515 191 L N -0.530 120.696 121.223 0.005 0.000 2.388 191 L HA 0.647 4.989 4.340 0.004 0.000 0.264 191 L C -1.329 175.545 176.870 0.006 0.000 0.998 191 L CA -0.537 54.306 54.840 0.005 0.000 0.817 191 L CB 1.795 43.855 42.059 0.002 0.000 1.338 191 L HN 0.522 nan 8.230 nan 0.000 0.414 192 A N 3.571 126.396 122.820 0.008 0.000 2.515 192 A HA 0.814 5.136 4.320 0.004 0.000 0.296 192 A C -1.036 176.553 177.584 0.009 0.000 1.094 192 A CA -0.607 51.435 52.037 0.008 0.000 0.718 192 A CB 1.898 20.903 19.000 0.008 0.000 1.307 192 A HN 0.694 nan 8.150 nan 0.000 0.408 215 G N 3.128 111.929 108.800 0.002 0.000 3.327 215 G HA2 0.013 3.975 3.960 0.004 0.000 0.218 215 G HA3 0.013 3.975 3.960 0.004 0.000 0.218 215 G C 0.347 175.252 174.900 0.008 0.000 1.261 215 G CA 0.300 45.401 45.100 0.003 0.000 1.438 215 G HN -0.032 nan 8.290 nan 0.000 0.530 216 R N -0.703 119.802 120.500 0.008 0.000 2.700 216 R HA 0.435 4.778 4.340 0.004 0.000 0.253 216 R C -0.420 175.889 176.300 0.016 0.000 1.091 216 R CA -0.554 55.557 56.100 0.018 0.000 1.104 216 R CB 0.032 30.344 30.300 0.019 0.000 1.202 216 R HN -0.020 nan 8.270 nan 0.000 0.532 217 T N 1.323 115.898 114.554 0.034 0.000 2.728 217 T HA 0.218 4.571 4.350 0.004 0.000 0.296 217 T C -0.211 174.515 174.700 0.044 0.000 0.940 217 T CA -0.171 61.952 62.100 0.038 0.000 1.013 217 T CB -0.010 68.896 68.868 0.063 0.000 0.912 217 T HN 0.405 nan 8.240 nan 0.000 0.484 218 C N 4.053 123.371 119.300 0.031 0.000 2.295 218 C HA 0.637 5.100 4.460 0.004 0.000 0.331 218 C C 0.614 175.661 174.990 0.096 0.000 1.280 218 C CA -0.990 58.053 59.018 0.041 0.000 1.746 218 C CB 0.131 27.877 27.740 0.008 0.000 2.328 218 C HN 0.683 nan 8.230 nan 0.000 0.521 219 V N 6.093 126.072 119.914 0.107 0.000 2.435 219 V HA 0.605 4.728 4.120 0.004 0.000 0.290 219 V C -0.398 175.766 176.094 0.117 0.000 1.030 219 V CA -0.313 62.083 62.300 0.158 0.000 0.881 219 V CB 1.322 33.227 31.823 0.135 0.000 0.983 219 V HN 0.788 nan 8.190 nan 0.000 0.445 220 I N 7.091 127.750 120.570 0.147 0.000 2.404 220 I HA 0.496 4.669 4.170 0.004 0.000 0.293 220 I C -0.170 176.038 176.117 0.152 0.000 0.992 220 I CA -0.332 61.036 61.300 0.114 0.000 1.149 220 I CB 1.781 39.834 38.000 0.089 0.000 1.315 220 I HN 0.557 nan 8.210 nan 0.000 0.446 221 M N 5.620 125.286 119.600 0.111 0.000 2.383 221 M HA 0.462 4.945 4.480 0.004 0.000 0.325 221 M C -1.655 174.707 176.300 0.103 0.000 1.092 221 M CA -0.225 55.149 55.300 0.122 0.000 0.961 221 M CB 1.690 34.334 32.600 0.074 0.000 1.672 221 M HN 0.495 nan 8.290 nan 0.000 0.438 222 D N 1.315 121.787 120.400 0.119 0.000 2.570 222 D HA 0.229 4.871 4.640 0.004 0.000 0.244 222 D C -0.551 175.829 176.300 0.133 0.000 1.178 222 D CA -0.272 53.799 54.000 0.118 0.000 0.881 222 D CB 2.122 42.992 40.800 0.117 0.000 1.453 222 D HN 0.596 nan 8.370 nan 0.000 0.447 223 D N 0.133 120.632 120.400 0.165 0.000 2.123 223 D HA 0.016 4.658 4.640 0.004 0.000 0.200 223 D C 0.833 177.279 176.300 0.243 0.000 0.976 223 D CA 1.330 55.459 54.000 0.215 0.000 0.831 223 D CB 0.286 41.261 40.800 0.291 0.000 0.974 223 D HN 0.475 nan 8.370 nan 0.000 0.469 224 M N -1.983 117.757 119.600 0.233 0.000 2.644 224 M HA 0.521 5.004 4.480 0.004 0.000 0.273 224 M C -1.725 174.656 176.300 0.135 0.000 1.253 224 M CA -0.952 54.482 55.300 0.222 0.000 0.852 224 M CB 3.004 35.783 32.600 0.299 0.000 1.708 224 M HN -0.397 nan 8.290 nan 0.000 0.471 225 V N 1.299 121.265 119.914 0.087 0.000 2.483 225 V HA 0.331 4.454 4.120 0.004 0.000 0.297 225 V C -0.719 175.385 176.094 0.018 0.000 1.027 225 V CA -0.273 62.056 62.300 0.049 0.000 0.855 225 V CB 1.389 33.230 31.823 0.029 0.000 0.995 225 V HN 1.028 nan 8.190 nan 0.000 0.424 226 D N 3.162 123.571 120.400 0.016 0.000 2.685 226 D HA -0.012 4.630 4.640 0.004 0.000 0.257 226 D C 2.006 178.302 176.300 -0.008 0.000 1.472 226 D CA 1.517 55.513 54.000 -0.007 0.000 1.125 226 D CB 0.289 41.087 40.800 -0.002 0.000 0.969 226 D HN 0.560 nan 8.370 nan 0.000 0.281 227 T N -1.537 113.017 114.554 -0.001 0.000 3.035 227 T HA 0.291 4.644 4.350 0.004 0.000 0.268 227 T C 1.439 176.139 174.700 -0.000 0.000 1.109 227 T CA 1.535 63.633 62.100 -0.002 0.000 1.119 227 T CB -0.210 68.658 68.868 0.001 0.000 0.900 227 T HN 0.602 nan 8.240 nan 0.000 0.503 228 A N 0.170 122.994 122.820 0.006 0.000 2.979 228 A HA -0.134 4.189 4.320 0.004 0.000 0.260 228 A C 1.875 179.462 177.584 0.006 0.000 1.282 228 A CA 1.546 53.587 52.037 0.007 0.000 0.971 228 A CB -2.483 16.516 19.000 -0.002 0.000 1.124 228 A HN 0.968 nan 8.150 nan 0.000 0.826 229 G N -0.404 108.401 108.800 0.009 0.000 2.459 229 G HA2 -0.137 3.825 3.960 0.004 0.000 0.217 229 G HA3 -0.137 3.825 3.960 0.004 0.000 0.217 229 G C 1.637 176.543 174.900 0.010 0.000 1.183 229 G CA 2.235 47.340 45.100 0.008 0.000 0.776 229 G HN 1.387 nan 8.290 nan 0.000 0.552 230 T N 0.389 114.954 114.554 0.018 0.000 2.777 230 T HA 0.068 4.420 4.350 0.004 0.000 0.266 230 T C 2.424 177.135 174.700 0.019 0.000 1.040 230 T CA 0.800 62.913 62.100 0.021 0.000 1.141 230 T CB -0.319 68.568 68.868 0.032 0.000 0.868 230 T HN 0.135 nan 8.240 nan 0.000 0.444 231 L N 0.373 121.609 121.223 0.021 0.000 2.013 231 L HA -0.167 4.175 4.340 0.004 0.000 0.212 231 L C 2.965 179.836 176.870 0.002 0.000 1.073 231 L CA 1.435 56.285 54.840 0.016 0.000 0.753 231 L CB -0.655 41.414 42.059 0.017 0.000 0.890 231 L HN 0.439 nan 8.230 nan 0.000 0.432 232 C N -0.737 118.562 119.300 -0.003 0.000 2.475 232 C HA -0.093 4.369 4.460 0.004 0.000 0.279 232 C C 2.703 177.686 174.990 -0.012 0.000 1.322 232 C CA 0.245 59.255 59.018 -0.012 0.000 1.734 232 C CB -0.547 27.186 27.740 -0.013 0.000 2.005 232 C HN 0.431 nan 8.230 nan 0.000 0.495 233 K N 1.586 121.983 120.400 -0.005 0.000 2.009 233 K HA -0.151 4.172 4.320 0.004 0.000 0.210 233 K C 2.301 178.898 176.600 -0.005 0.000 1.049 233 K CA 1.746 58.031 56.287 -0.004 0.000 0.929 233 K CB -0.413 32.088 32.500 0.002 0.000 0.714 233 K HN 0.458 nan 8.250 nan 0.000 0.440 234 A N 1.649 124.469 122.820 -0.001 0.000 1.892 234 A HA -0.201 4.122 4.320 0.004 0.000 0.218 234 A C 2.415 179.992 177.584 -0.013 0.000 1.188 234 A CA 2.129 54.165 52.037 -0.001 0.000 0.631 234 A CB -0.880 18.124 19.000 0.008 0.000 0.822 234 A HN 0.377 nan 8.150 nan 0.000 0.447 235 A N -1.310 121.497 122.820 -0.021 0.000 1.940 235 A HA -0.200 4.123 4.320 0.004 0.000 0.219 235 A C 2.154 179.713 177.584 -0.042 0.000 1.176 235 A CA 2.212 54.225 52.037 -0.041 0.000 0.631 235 A CB -0.484 18.484 19.000 -0.054 0.000 0.814 235 A HN 0.554 nan 8.150 nan 0.000 0.446 236 Q N 0.044 119.825 119.800 -0.031 0.000 1.990 236 Q HA -0.115 4.227 4.340 0.004 0.000 0.200 236 Q C 2.037 178.023 176.000 -0.023 0.000 0.980 236 Q CA 2.535 58.321 55.803 -0.028 0.000 0.832 236 Q CB -0.699 28.026 28.738 -0.021 0.000 0.897 236 Q HN 0.687 nan 8.270 nan 0.000 0.427 237 V N -1.323 118.581 119.914 -0.016 0.000 3.026 237 V HA -0.093 4.030 4.120 0.004 0.000 0.265 237 V C 1.871 177.957 176.094 -0.014 0.000 1.121 237 V CA 1.338 63.631 62.300 -0.012 0.000 1.142 237 V CB -0.631 31.189 31.823 -0.006 0.000 0.730 237 V HN 0.313 nan 8.190 nan 0.000 0.503 238 L N -0.830 120.381 121.223 -0.019 0.000 2.162 238 L HA 0.080 4.422 4.340 0.004 0.000 0.205 238 L C 2.640 179.493 176.870 -0.028 0.000 1.086 238 L CA 1.269 56.096 54.840 -0.022 0.000 0.778 238 L CB -0.308 41.735 42.059 -0.027 0.000 0.928 238 L HN 0.240 nan 8.230 nan 0.000 0.446 239 K N 0.359 120.738 120.400 -0.035 0.000 2.076 239 K HA -0.108 4.214 4.320 0.004 0.000 0.204 239 K C 1.917 178.500 176.600 -0.027 0.000 1.051 239 K CA 1.030 57.294 56.287 -0.038 0.000 0.949 239 K CB 0.054 32.526 32.500 -0.047 0.000 0.726 239 K HN 0.142 nan 8.250 nan 0.000 0.443 240 E N -0.134 120.053 120.200 -0.022 0.000 2.070 240 E HA -0.162 4.191 4.350 0.004 0.000 0.197 240 E C 1.140 177.731 176.600 -0.014 0.000 1.004 240 E CA 1.095 57.485 56.400 -0.017 0.000 0.805 240 E CB 0.049 29.741 29.700 -0.013 0.000 0.744 240 E HN 0.059 nan 8.360 nan 0.000 0.451 241 R N -0.701 119.790 120.500 -0.013 0.000 2.555 241 R HA 0.074 4.417 4.340 0.004 0.000 0.272 241 R C 0.454 176.747 176.300 -0.010 0.000 1.089 241 R CA 0.604 56.698 56.100 -0.010 0.000 1.126 241 R CB 0.721 31.016 30.300 -0.008 0.000 1.250 241 R HN 0.363 nan 8.270 nan 0.000 0.551 242 G N -0.037 108.755 108.800 -0.013 0.000 2.697 242 G HA2 -0.258 3.704 3.960 0.004 0.000 0.200 242 G HA3 -0.258 3.704 3.960 0.004 0.000 0.200 242 G C 0.224 175.115 174.900 -0.016 0.000 1.106 242 G CA -0.248 44.845 45.100 -0.012 0.000 0.748 242 G HN 0.491 nan 8.290 nan 0.000 0.503 243 A N 1.488 124.295 122.820 -0.021 0.000 2.587 243 A HA 0.470 4.792 4.320 0.004 0.000 0.233 243 A C 1.463 179.026 177.584 -0.036 0.000 1.049 243 A CA 1.517 53.537 52.037 -0.027 0.000 0.754 243 A CB 0.251 19.230 19.000 -0.036 0.000 0.977 243 A HN 0.438 nan 8.150 nan 0.000 0.509 244 K N 0.970 121.353 120.400 -0.029 0.000 1.969 244 K HA -0.075 4.248 4.320 0.004 0.000 0.220 244 K C 0.453 177.008 176.600 -0.074 0.000 1.040 244 K CA 1.234 57.503 56.287 -0.030 0.000 0.981 244 K CB -0.208 32.291 32.500 -0.001 0.000 0.746 244 K HN 0.879 nan 8.250 nan 0.000 0.444 245 Q N 0.557 120.296 119.800 -0.101 0.000 2.348 245 Q HA 0.445 4.788 4.340 0.004 0.000 0.271 245 Q C -1.104 174.704 176.000 -0.321 0.000 1.067 245 Q CA -0.650 54.994 55.803 -0.265 0.000 0.839 245 Q CB 2.724 31.277 28.738 -0.309 0.000 1.354 245 Q HN -0.061 nan 8.270 nan 0.000 0.447 246 V N 2.194 121.810 119.914 -0.497 0.000 2.487 246 V HA 0.526 4.648 4.120 0.004 0.000 0.298 246 V C -1.090 174.648 176.094 -0.592 0.000 1.028 246 V CA -0.571 61.512 62.300 -0.361 0.000 0.860 246 V CB 0.757 32.463 31.823 -0.196 0.000 0.991 246 V HN 0.563 nan 8.190 nan 0.000 0.427 247 F N 2.367 122.279 119.950 -0.064 0.000 2.551 247 F HA 0.853 5.382 4.527 0.003 0.000 0.316 247 F C 0.327 176.163 175.800 0.061 0.000 1.089 247 F CA -0.617 57.370 58.000 -0.022 0.000 0.915 247 F CB 2.203 41.194 39.000 -0.014 0.000 1.186 247 F HN 0.567 nan 8.300 nan 0.000 0.456 248 A N 2.546 125.492 122.820 0.210 0.000 2.365 248 A HA 0.814 5.137 4.320 0.004 0.000 0.318 248 A C -2.054 175.591 177.584 0.102 0.000 1.091 248 A CA -0.561 51.579 52.037 0.171 0.000 0.763 248 A CB 0.781 19.824 19.000 0.072 0.000 1.248 248 A HN 0.734 nan 8.150 nan 0.000 0.442 249 Y N 0.484 120.832 120.300 0.080 0.000 2.376 249 Y HA 0.637 5.190 4.550 0.005 0.000 0.340 249 Y C 0.362 176.292 175.900 0.049 0.000 0.965 249 Y CA -0.247 57.890 58.100 0.062 0.000 1.078 249 Y CB 2.519 41.012 38.460 0.055 0.000 1.193 249 Y HN 0.969 nan 8.280 nan 0.000 0.452 250 A N 1.621 124.524 122.820 0.138 0.000 2.488 250 A HA 0.499 4.821 4.320 0.004 0.000 0.298 250 A C 0.278 177.891 177.584 0.049 0.000 1.044 250 A CA -0.587 51.510 52.037 0.100 0.000 0.693 250 A CB 1.146 20.195 19.000 0.082 0.000 1.272 250 A HN 0.731 nan 8.150 nan 0.000 0.402 251 T N 1.280 115.833 114.554 -0.001 0.000 2.674 251 T HA -0.035 4.318 4.350 0.004 0.000 0.265 251 T C 0.472 175.041 174.700 -0.218 0.000 1.039 251 T CA 1.549 63.547 62.100 -0.170 0.000 1.150 251 T CB -0.309 68.344 68.868 -0.359 0.000 0.864 251 T HN 0.653 nan 8.240 nan 0.000 0.427 252 H N 1.675 120.803 119.070 0.097 0.000 2.623 252 H HA 0.277 4.836 4.556 0.005 0.000 0.299 252 H C -2.542 172.759 175.328 -0.045 0.000 1.052 252 H CA -2.825 53.249 56.048 0.042 0.000 1.231 252 H CB 1.027 30.877 29.762 0.147 0.000 1.389 252 H HN 0.182 nan 8.280 nan 0.000 0.469 253 P HA 0.050 nan 4.420 nan 0.000 0.232 253 P C 0.985 178.222 177.300 -0.104 0.000 1.814 253 P CA -0.155 62.928 63.100 -0.028 0.000 1.085 253 P CB 0.463 32.150 31.700 -0.022 0.000 1.901 254 V N 3.331 123.157 119.914 -0.147 0.000 2.244 254 V HA -0.190 3.932 4.120 0.004 0.000 0.244 254 V C 1.577 177.603 176.094 -0.113 0.000 1.042 254 V CA 0.929 63.105 62.300 -0.207 0.000 1.006 254 V CB -1.168 30.530 31.823 -0.208 0.000 0.641 254 V HN 0.410 nan 8.190 nan 0.000 0.446 255 L N 1.327 122.509 121.223 -0.068 0.000 3.713 255 L HA -0.167 4.176 4.340 0.004 0.000 0.499 255 L C 0.439 177.283 176.870 -0.043 0.000 1.281 255 L CA 0.147 54.961 54.840 -0.045 0.000 0.796 255 L CB -1.706 40.329 42.059 -0.040 0.000 1.535 255 L HN 0.597 nan 8.230 nan 0.000 0.851 256 S N -0.924 114.752 115.700 -0.041 0.000 2.713 256 S HA 0.745 5.217 4.470 0.004 0.000 0.283 256 S C 1.118 175.704 174.600 -0.024 0.000 1.161 256 S CA -0.026 58.153 58.200 -0.035 0.000 0.999 256 S CB 1.969 65.146 63.200 -0.039 0.000 1.039 256 S HN 1.339 nan 8.310 nan 0.000 0.548 257 G N 0.097 108.884 108.800 -0.020 0.000 2.369 257 G HA2 0.242 4.205 3.960 0.004 0.000 0.286 257 G HA3 0.242 4.205 3.960 0.004 0.000 0.286 257 G C 1.119 176.012 174.900 -0.012 0.000 0.938 257 G CA 0.442 45.533 45.100 -0.014 0.000 1.271 257 G HN 2.427 nan 8.290 nan 0.000 0.488 258 G N -1.170 107.623 108.800 -0.013 0.000 2.176 258 G HA2 0.064 4.026 3.960 0.004 0.000 0.253 258 G HA3 0.064 4.026 3.960 0.004 0.000 0.253 258 G C 1.668 176.561 174.900 -0.012 0.000 0.979 258 G CA 1.197 46.290 45.100 -0.011 0.000 0.641 258 G HN 2.121 nan 8.290 nan 0.000 0.530 259 A N 0.578 123.389 122.820 -0.014 0.000 1.873 259 A HA 0.218 4.540 4.320 0.004 0.000 0.218 259 A C 2.913 180.488 177.584 -0.015 0.000 1.193 259 A CA 3.326 55.354 52.037 -0.014 0.000 0.629 259 A CB -1.105 17.885 19.000 -0.017 0.000 0.826 259 A HN 1.912 nan 8.150 nan 0.000 0.447 260 A N -0.159 122.651 122.820 -0.017 0.000 1.908 260 A HA -0.238 4.084 4.320 0.004 0.000 0.218 260 A C 1.790 179.365 177.584 -0.015 0.000 1.181 260 A CA 2.057 54.084 52.037 -0.016 0.000 0.627 260 A CB -0.694 18.296 19.000 -0.016 0.000 0.818 260 A HN 0.520 nan 8.150 nan 0.000 0.445 261 D N -0.939 119.453 120.400 -0.014 0.000 2.117 261 D HA -0.148 4.494 4.640 0.004 0.000 0.197 261 D C 2.071 178.362 176.300 -0.014 0.000 0.987 261 D CA 1.403 55.395 54.000 -0.013 0.000 0.829 261 D CB -0.372 40.422 40.800 -0.011 0.000 0.961 261 D HN 0.545 nan 8.370 nan 0.000 0.460 262 R N 0.394 120.886 120.500 -0.013 0.000 2.096 262 R HA -0.071 4.272 4.340 0.004 0.000 0.235 262 R C 2.332 178.622 176.300 -0.017 0.000 1.127 262 R CA 0.829 56.921 56.100 -0.013 0.000 0.968 262 R CB -0.160 30.134 30.300 -0.011 0.000 0.861 262 R HN 0.163 nan 8.270 nan 0.000 0.440 263 I N 0.257 120.816 120.570 -0.018 0.000 2.277 263 I HA -0.153 4.019 4.170 0.004 0.000 0.243 263 I C 2.544 178.645 176.117 -0.026 0.000 1.094 263 I CA 1.020 62.307 61.300 -0.023 0.000 1.393 263 I CB -0.381 37.606 38.000 -0.022 0.000 1.078 263 I HN 0.251 nan 8.210 nan 0.000 0.417 264 A N 0.890 123.697 122.820 -0.022 0.000 1.892 264 A HA -0.252 4.071 4.320 0.004 0.000 0.218 264 A C 2.403 179.973 177.584 -0.024 0.000 1.188 264 A CA 2.237 54.262 52.037 -0.021 0.000 0.631 264 A CB -0.916 18.074 19.000 -0.016 0.000 0.822 264 A HN 0.457 nan 8.150 nan 0.000 0.447 265 A N -0.285 122.522 122.820 -0.022 0.000 2.167 265 A HA 0.307 4.630 4.320 0.004 0.000 0.214 265 A C 1.604 179.172 177.584 -0.027 0.000 1.151 265 A CA 1.034 53.058 52.037 -0.022 0.000 0.735 265 A CB -0.677 18.313 19.000 -0.017 0.000 0.802 265 A HN 0.833 nan 8.150 nan 0.000 0.467 266 S N -1.470 114.211 115.700 -0.032 0.000 2.686 266 S HA 0.586 5.058 4.470 0.004 0.000 0.270 266 S C 1.104 175.672 174.600 -0.052 0.000 1.194 266 S CA -0.039 58.138 58.200 -0.038 0.000 0.990 266 S CB 1.290 64.469 63.200 -0.036 0.000 1.029 266 S HN 0.777 nan 8.310 nan 0.000 0.560 267 A N -0.069 122.716 122.820 -0.059 0.000 2.206 267 A HA 0.304 4.627 4.320 0.004 0.000 0.211 267 A C 0.917 178.429 177.584 -0.120 0.000 1.158 267 A CA -0.058 51.931 52.037 -0.079 0.000 0.761 267 A CB -0.882 18.076 19.000 -0.069 0.000 0.801 267 A HN 0.742 nan 8.150 nan 0.000 0.473 268 L N 0.518 121.673 121.223 -0.113 0.000 2.514 268 L HA -0.014 4.328 4.340 0.004 0.000 0.280 268 L C 0.763 177.513 176.870 -0.200 0.000 1.223 268 L CA -0.113 54.634 54.840 -0.155 0.000 0.864 268 L CB 0.465 42.466 42.059 -0.097 0.000 1.118 268 L HN 0.372 nan 8.230 nan 0.000 0.494 269 D N 1.478 121.663 120.400 -0.358 0.000 2.301 269 D HA 0.044 4.687 4.640 0.004 0.000 0.206 269 D C 0.337 176.551 176.300 -0.142 0.000 0.979 269 D CA 0.798 54.581 54.000 -0.362 0.000 0.874 269 D CB 0.932 41.270 40.800 -0.770 0.000 0.968 269 D HN 0.550 nan 8.370 nan 0.000 0.510 270 E N 0.194 120.349 120.200 -0.076 0.000 2.378 270 E HA 0.257 4.610 4.350 0.004 0.000 0.283 270 E C -2.089 174.530 176.600 0.032 0.000 0.979 270 E CA -0.647 55.803 56.400 0.084 0.000 0.795 270 E CB 1.993 31.874 29.700 0.302 0.000 1.221 270 E HN -0.140 nan 8.360 nan 0.000 0.428 271 L N 4.331 125.539 121.223 -0.025 0.000 2.305 271 L HA 0.529 4.872 4.340 0.004 0.000 0.284 271 L C -1.600 175.181 176.870 -0.148 0.000 1.013 271 L CA -0.533 54.262 54.840 -0.075 0.000 0.819 271 L CB 1.519 43.550 42.059 -0.046 0.000 1.227 271 L HN 0.320 nan 8.230 nan 0.000 0.417 272 V N 6.030 125.750 119.914 -0.324 0.000 2.417 272 V HA 0.771 4.893 4.120 0.004 0.000 0.291 272 V C -0.084 175.882 176.094 -0.214 0.000 1.024 272 V CA -0.439 61.633 62.300 -0.380 0.000 0.861 272 V CB 1.440 32.782 31.823 -0.801 0.000 0.985 272 V HN 0.696 nan 8.190 nan 0.000 0.436 273 V N 1.192 121.048 119.914 -0.096 0.000 3.160 273 V HA 0.894 5.017 4.120 0.004 0.000 0.310 273 V C 0.050 176.137 176.094 -0.011 0.000 1.181 273 V CA -0.394 61.887 62.300 -0.033 0.000 1.047 273 V CB 1.931 33.739 31.823 -0.025 0.000 1.068 273 V HN 0.880 nan 8.190 nan 0.000 0.441 274 T N -1.217 113.333 114.554 -0.006 0.000 2.849 274 T HA 0.469 4.822 4.350 0.004 0.000 0.276 274 T C 0.158 174.866 174.700 0.013 0.000 0.971 274 T CA 0.333 62.433 62.100 0.001 0.000 0.949 274 T CB 1.255 70.115 68.868 -0.013 0.000 1.093 274 T HN 1.068 nan 8.240 nan 0.000 0.545 275 D N -0.832 119.581 120.400 0.021 0.000 2.491 275 D HA 0.069 4.712 4.640 0.004 0.000 0.228 275 D C 1.587 177.918 176.300 0.052 0.000 1.183 275 D CA -0.032 53.984 54.000 0.026 0.000 0.827 275 D CB -0.574 40.234 40.800 0.014 0.000 0.989 275 D HN 0.681 nan 8.370 nan 0.000 0.494 276 T N -1.817 112.795 114.554 0.096 0.000 2.867 276 T HA 0.015 4.368 4.350 0.004 0.000 0.268 276 T C 1.034 175.808 174.700 0.123 0.000 1.057 276 T CA 0.421 62.617 62.100 0.160 0.000 1.136 276 T CB -0.215 68.856 68.868 0.338 0.000 0.874 276 T HN 0.212 nan 8.240 nan 0.000 0.466 277 I N 2.581 123.196 120.570 0.074 0.000 2.382 277 I HA 0.406 4.578 4.170 0.004 0.000 0.286 277 I C -2.709 173.404 176.117 -0.007 0.000 1.002 277 I CA -2.967 58.331 61.300 -0.004 0.000 1.135 277 I CB 1.961 39.894 38.000 -0.112 0.000 1.288 277 I HN -0.084 nan 8.210 nan 0.000 0.448 278 P HA 0.075 nan 4.420 nan 0.000 0.268 278 P C -0.582 176.708 177.300 -0.017 0.000 1.205 278 P CA -0.433 62.664 63.100 -0.005 0.000 0.771 278 P CB 0.426 32.125 31.700 -0.000 0.000 0.858 279 L N 2.517 123.731 121.223 -0.015 0.000 2.455 279 L HA 0.083 4.426 4.340 0.004 0.000 0.272 279 L C 1.170 178.028 176.870 -0.019 0.000 1.174 279 L CA 0.533 55.362 54.840 -0.019 0.000 0.869 279 L CB -0.483 41.566 42.059 -0.016 0.000 1.130 279 L HN 0.488 nan 8.230 nan 0.000 0.474 280 S N 2.823 118.509 115.700 -0.023 0.000 2.606 280 S HA 0.308 4.780 4.470 0.004 0.000 0.257 280 S C 1.392 175.983 174.600 -0.015 0.000 1.327 280 S CA -0.063 58.125 58.200 -0.019 0.000 0.984 280 S CB 0.541 63.728 63.200 -0.023 0.000 0.941 280 S HN 0.719 nan 8.310 nan 0.000 0.576 281 A N 0.581 123.394 122.820 -0.013 0.000 1.902 281 A HA -0.094 4.229 4.320 0.004 0.000 0.217 281 A C 2.163 179.741 177.584 -0.011 0.000 1.181 281 A CA 1.698 53.729 52.037 -0.010 0.000 0.623 281 A CB -1.182 17.813 19.000 -0.009 0.000 0.818 281 A HN 0.945 nan 8.150 nan 0.000 0.443 282 E N -0.130 120.062 120.200 -0.012 0.000 2.077 282 E HA -0.118 4.234 4.350 0.004 0.000 0.193 282 E C 2.302 178.894 176.600 -0.013 0.000 0.989 282 E CA 1.361 57.754 56.400 -0.012 0.000 0.800 282 E CB -0.169 29.523 29.700 -0.013 0.000 0.746 282 E HN 0.596 nan 8.360 nan 0.000 0.452 283 S N 1.063 116.753 115.700 -0.016 0.000 2.383 283 S HA -0.083 4.390 4.470 0.004 0.000 0.227 283 S C 2.060 176.651 174.600 -0.014 0.000 1.026 283 S CA 0.618 58.808 58.200 -0.017 0.000 0.981 283 S CB -0.155 63.032 63.200 -0.021 0.000 0.818 283 S HN 0.156 nan 8.310 nan 0.000 0.472 284 L N 1.244 122.459 121.223 -0.013 0.000 2.042 284 L HA -0.185 4.158 4.340 0.004 0.000 0.210 284 L C 2.772 179.637 176.870 -0.008 0.000 1.076 284 L CA 1.346 56.180 54.840 -0.010 0.000 0.749 284 L CB -0.631 41.422 42.059 -0.009 0.000 0.893 284 L HN 0.341 nan 8.230 nan 0.000 0.432 285 A N -1.339 121.476 122.820 -0.008 0.000 1.933 285 A HA -0.212 4.110 4.320 0.004 0.000 0.218 285 A C 1.483 179.063 177.584 -0.007 0.000 1.175 285 A CA 0.812 52.845 52.037 -0.007 0.000 0.628 285 A CB -0.900 18.096 19.000 -0.007 0.000 0.814 285 A HN 0.520 nan 8.150 nan 0.000 0.444 286 C N 2.369 121.663 119.300 -0.009 0.000 2.619 286 C HA 0.352 4.814 4.460 0.004 0.000 0.389 286 C C -0.459 174.526 174.990 -0.007 0.000 1.314 286 C CA -1.174 57.839 59.018 -0.009 0.000 1.678 286 C CB 0.072 27.805 27.740 -0.013 0.000 2.398 286 C HN 0.475 nan 8.230 nan 0.000 0.582 287 P HA -0.058 nan 4.420 nan 0.000 0.233 287 P C 0.900 178.203 177.300 0.005 0.000 1.167 287 P CA 1.230 64.330 63.100 0.001 0.000 0.770 287 P CB 0.011 31.713 31.700 0.004 0.000 0.837 288 K N -0.418 119.981 120.400 -0.002 0.000 2.366 288 K HA 0.119 4.442 4.320 0.004 0.000 0.198 288 K C 0.878 177.475 176.600 -0.006 0.000 1.044 288 K CA 0.327 56.614 56.287 -0.001 0.000 0.973 288 K CB -0.019 32.471 32.500 -0.015 0.000 0.767 288 K HN 0.247 nan 8.250 nan 0.000 0.475 289 I N 1.812 122.375 120.570 -0.012 0.000 2.304 289 I HA 0.177 4.350 4.170 0.004 0.000 0.291 289 I C -0.176 175.928 176.117 -0.022 0.000 1.018 289 I CA -0.570 60.717 61.300 -0.023 0.000 1.260 289 I CB 1.076 39.062 38.000 -0.023 0.000 1.390 289 I HN -0.065 nan 8.210 nan 0.000 0.475 290 R N 5.304 125.782 120.500 -0.036 0.000 2.494 290 R HA 0.799 5.141 4.340 0.004 0.000 0.305 290 R C -1.114 175.161 176.300 -0.042 0.000 0.959 290 R CA -0.506 55.575 56.100 -0.033 0.000 0.864 290 R CB 1.724 32.006 30.300 -0.029 0.000 1.159 290 R HN 0.719 nan 8.270 nan 0.000 0.446 291 A N 5.540 128.345 122.820 -0.024 0.000 2.318 291 A HA 0.556 4.878 4.320 0.004 0.000 0.324 291 A C -0.901 176.678 177.584 -0.007 0.000 1.170 291 A CA -0.767 51.260 52.037 -0.017 0.000 0.810 291 A CB 0.783 19.776 19.000 -0.011 0.000 1.198 291 A HN 0.663 nan 8.150 nan 0.000 0.484 292 L N 1.223 122.446 121.223 0.001 0.000 2.344 292 L HA 0.530 4.872 4.340 0.004 0.000 0.272 292 L C 0.837 177.711 176.870 0.007 0.000 1.035 292 L CA -0.673 54.173 54.840 0.010 0.000 0.807 292 L CB 1.823 43.900 42.059 0.030 0.000 1.237 292 L HN 0.650 nan 8.230 nan 0.000 0.442 293 S N -0.199 115.503 115.700 0.003 0.000 2.528 293 S HA 0.147 4.619 4.470 0.004 0.000 0.277 293 S C 0.825 175.423 174.600 -0.003 0.000 1.297 293 S CA -0.383 57.816 58.200 -0.003 0.000 1.052 293 S CB 0.706 63.900 63.200 -0.010 0.000 0.917 293 S HN 0.734 nan 8.310 nan 0.000 0.492 294 S N 3.650 119.347 115.700 -0.005 0.000 2.539 294 S HA 0.270 4.743 4.470 0.004 0.000 0.221 294 S C 1.603 176.182 174.600 -0.035 0.000 0.987 294 S CA 0.118 58.314 58.200 -0.008 0.000 0.929 294 S CB 0.157 63.364 63.200 0.011 0.000 0.832 294 S HN 0.742 nan 8.310 nan 0.000 0.492 295 A N 2.196 124.988 122.820 -0.046 0.000 1.902 295 A HA 0.210 4.532 4.320 0.004 0.000 0.217 295 A C 2.253 179.774 177.584 -0.105 0.000 1.181 295 A CA 1.561 53.549 52.037 -0.083 0.000 0.623 295 A CB -1.632 17.328 19.000 -0.066 0.000 0.818 295 A HN 0.638 nan 8.150 nan 0.000 0.443 296 G N -0.367 108.391 108.800 -0.070 0.000 2.422 296 G HA2 -0.122 3.841 3.960 0.004 0.000 0.218 296 G HA3 -0.122 3.841 3.960 0.004 0.000 0.218 296 G C 1.473 176.335 174.900 -0.063 0.000 1.146 296 G CA 1.206 46.268 45.100 -0.063 0.000 0.769 296 G HN 0.491 nan 8.290 nan 0.000 0.547 297 L N 0.015 121.208 121.223 -0.050 0.000 2.072 297 L HA 0.143 4.486 4.340 0.004 0.000 0.205 297 L C 2.451 179.286 176.870 -0.058 0.000 1.079 297 L CA 1.145 55.967 54.840 -0.030 0.000 0.752 297 L CB -0.402 41.654 42.059 -0.004 0.000 0.906 297 L HN 0.043 nan 8.230 nan 0.000 0.436 298 L N -0.076 121.072 121.223 -0.126 0.000 2.027 298 L HA -0.067 4.275 4.340 0.004 0.000 0.206 298 L C 2.736 179.309 176.870 -0.496 0.000 1.074 298 L CA 1.983 56.654 54.840 -0.280 0.000 0.745 298 L CB -2.001 39.845 42.059 -0.355 0.000 0.898 298 L HN 0.390 nan 8.230 nan 0.000 0.433 299 A N -0.778 121.813 122.820 -0.382 0.000 1.933 299 A HA -0.223 4.099 4.320 0.004 0.000 0.218 299 A C 2.286 179.802 177.584 -0.112 0.000 1.175 299 A CA 1.651 53.505 52.037 -0.305 0.000 0.628 299 A CB -0.421 18.461 19.000 -0.196 0.000 0.814 299 A HN 0.400 nan 8.150 nan 0.000 0.444 300 E N -0.208 119.954 120.200 -0.064 0.000 2.106 300 E HA -0.104 4.249 4.350 0.004 0.000 0.192 300 E C 1.963 178.600 176.600 0.062 0.000 0.984 300 E CA 1.933 58.334 56.400 0.001 0.000 0.806 300 E CB -0.516 29.184 29.700 0.000 0.000 0.750 300 E HN 0.511 nan 8.360 nan 0.000 0.458 301 T N 0.387 114.997 114.554 0.092 0.000 2.777 301 T HA -0.093 4.260 4.350 0.004 0.000 0.266 301 T C 1.298 176.216 174.700 0.363 0.000 1.040 301 T CA 1.178 63.400 62.100 0.203 0.000 1.141 301 T CB -0.382 68.621 68.868 0.225 0.000 0.868 301 T HN 0.108 nan 8.240 nan 0.000 0.444 302 F N 2.167 122.144 119.950 0.045 0.000 2.102 302 F HA -0.079 4.450 4.527 0.003 0.000 0.298 302 F C 2.865 178.628 175.800 -0.061 0.000 1.105 302 F CA 0.463 58.454 58.000 -0.015 0.000 1.239 302 F CB -1.409 37.471 39.000 -0.200 0.000 0.991 302 F HN 0.098 nan 8.300 nan 0.000 0.474 303 S N -0.067 115.719 115.700 0.143 0.000 2.356 303 S HA -0.184 4.288 4.470 0.004 0.000 0.223 303 S C 2.095 176.733 174.600 0.064 0.000 1.032 303 S CA 1.166 59.401 58.200 0.058 0.000 1.005 303 S CB -0.367 62.852 63.200 0.031 0.000 0.867 303 S HN 0.304 nan 8.310 nan 0.000 0.449 304 R N 0.469 121.018 120.500 0.081 0.000 2.091 304 R HA -0.017 4.326 4.340 0.004 0.000 0.238 304 R C 2.249 178.597 176.300 0.079 0.000 1.136 304 R CA 1.383 57.526 56.100 0.071 0.000 0.959 304 R CB -0.525 29.818 30.300 0.071 0.000 0.856 304 R HN 0.390 nan 8.270 nan 0.000 0.437 305 I N 0.004 120.644 120.570 0.116 0.000 2.202 305 I HA -0.274 3.898 4.170 0.004 0.000 0.242 305 I C 2.670 178.853 176.117 0.110 0.000 1.091 305 I CA 1.155 62.527 61.300 0.120 0.000 1.368 305 I CB -0.137 37.971 38.000 0.180 0.000 1.058 305 I HN 0.067 nan 8.210 nan 0.000 0.410 306 R N 1.016 121.581 120.500 0.109 0.000 2.081 306 R HA -0.119 4.224 4.340 0.004 0.000 0.235 306 R C 2.299 178.628 176.300 0.048 0.000 1.131 306 R CA 1.525 57.669 56.100 0.073 0.000 0.960 306 R CB -0.169 30.138 30.300 0.012 0.000 0.856 306 R HN 0.185 nan 8.270 nan 0.000 0.436 307 R N -1.285 119.240 120.500 0.041 0.000 2.236 307 R HA 0.084 4.426 4.340 0.004 0.000 0.208 307 R C 0.786 177.104 176.300 0.030 0.000 1.036 307 R CA 0.782 56.900 56.100 0.030 0.000 1.001 307 R CB 0.277 30.592 30.300 0.025 0.000 0.896 307 R HN 0.556 nan 8.270 nan 0.000 0.464 308 G N 1.506 110.328 108.800 0.038 0.000 2.143 308 G HA2 -0.222 3.741 3.960 0.004 0.000 0.249 308 G HA3 -0.222 3.741 3.960 0.004 0.000 0.249 308 G C -0.394 174.523 174.900 0.029 0.000 0.981 308 G CA 0.202 45.320 45.100 0.031 0.000 0.665 308 G HN 0.276 nan 8.290 nan 0.000 0.528 309 D N 0.535 120.955 120.400 0.032 0.000 2.377 309 D HA 0.495 5.138 4.640 0.004 0.000 0.245 309 D C 1.129 177.449 176.300 0.033 0.000 1.196 309 D CA 0.602 54.620 54.000 0.030 0.000 0.962 309 D CB 1.029 41.847 40.800 0.030 0.000 1.127 309 D HN 0.514 nan 8.370 nan 0.000 0.471 310 S N -0.460 115.258 115.700 0.029 0.000 2.523 310 S HA 0.188 4.660 4.470 0.004 0.000 0.275 310 S C 0.960 175.583 174.600 0.039 0.000 1.281 310 S CA -0.805 57.414 58.200 0.031 0.000 1.050 310 S CB 1.026 64.241 63.200 0.025 0.000 0.937 310 S HN 0.205 nan 8.310 nan 0.000 0.492 311 V N 3.461 123.401 119.914 0.043 0.000 2.446 311 V HA -0.067 4.055 4.120 0.004 0.000 0.244 311 V C 2.276 178.405 176.094 0.058 0.000 1.039 311 V CA 1.101 63.432 62.300 0.052 0.000 1.045 311 V CB -0.656 31.198 31.823 0.051 0.000 0.681 311 V HN 0.823 nan 8.190 nan 0.000 0.459 312 M N 0.349 119.983 119.600 0.056 0.000 2.549 312 M HA -0.030 4.452 4.480 0.004 0.000 0.260 312 M C 2.297 178.634 176.300 0.063 0.000 1.076 312 M CA 1.210 56.556 55.300 0.075 0.000 1.090 312 M CB -1.518 31.125 32.600 0.072 0.000 1.418 312 M HN 0.489 nan 8.290 nan 0.000 0.486 313 S N 0.148 115.876 115.700 0.046 0.000 2.507 313 S HA 0.014 4.487 4.470 0.004 0.000 0.235 313 S C 0.963 175.585 174.600 0.036 0.000 0.988 313 S CA 0.060 58.281 58.200 0.035 0.000 0.944 313 S CB -0.129 63.088 63.200 0.027 0.000 0.762 313 S HN 0.369 nan 8.310 nan 0.000 0.526 314 L N 0.000 121.253 121.223 0.051 0.000 2.949 314 L HA 0.000 4.342 4.340 0.004 0.000 0.249 314 L CA 0.000 54.870 54.840 0.051 0.000 0.813 314 L CB 0.000 42.096 42.059 0.062 0.000 0.961 314 L HN 0.000 nan 8.230 nan 0.000 0.502