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 3apz_1_A DATA FIRST_RESID 8 DATA SEQUENCE LDPFSLVADE LSLLSNKLRE MVLAEVPXXX XXXXXXXXXG VQGKQFRSTI DATA SEQUENCE LLLMATALDV XXXXXXXXXX XXXXTSELRV RQRGIAEITE MIHVASLLHD DATA SEQUENCE DVXXXXXXXX XXXXXXXXMG NKMSVLAGDF LLSRACGALA ALKNTEVVAL DATA SEQUENCE LATAVEHLVT GETMEITSST EQRYSMDYYM QKTYYKTASL ISNSCKAVAV DATA SEQUENCE LTGQTAEVAV LAFEYGRNLG LAFQLIDDIL DFTGTSASLG KGSLSDIRHG DATA SEQUENCE VITAPILFAM EEFPQLREVV DQVEKDPRNV DIALEYLGKS KGIQRARELA DATA SEQUENCE MEHANLAAAA IGSLPETDNE DVKRSRRALI DLTHRVITRN K 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.892 176.870 0.037 0.000 1.165 8 L CA 0.000 54.855 54.840 0.026 0.000 0.813 8 L CB 0.000 42.078 42.059 0.031 0.000 0.961 9 D N 3.496 123.927 120.400 0.052 0.000 2.381 9 D HA 0.431 5.071 4.640 0.001 0.000 0.235 9 D C -1.616 174.711 176.300 0.044 0.000 1.068 9 D CA -2.108 51.942 54.000 0.084 0.000 0.832 9 D CB 2.042 42.926 40.800 0.140 0.000 1.101 9 D HN 0.123 nan 8.370 nan 0.000 0.515 10 P HA -0.253 nan 4.420 nan 0.000 0.219 10 P C 0.965 178.105 177.300 -0.266 0.000 1.153 10 P CA 1.408 64.376 63.100 -0.219 0.000 0.865 10 P CB 0.040 31.517 31.700 -0.371 0.000 0.788 11 F N 0.643 120.619 119.950 0.044 0.000 2.123 11 F HA -0.011 4.516 4.527 0.001 0.000 0.289 11 F C 2.710 178.525 175.800 0.024 0.000 1.099 11 F CA 1.241 59.264 58.000 0.038 0.000 1.234 11 F CB -1.578 37.452 39.000 0.050 0.000 1.034 11 F HN -0.188 nan 8.300 nan 0.000 0.479 12 S N 0.762 116.600 115.700 0.231 0.000 2.488 12 S HA -0.173 4.298 4.470 0.001 0.000 0.246 12 S C 1.854 176.498 174.600 0.074 0.000 0.992 12 S CA 0.864 59.139 58.200 0.126 0.000 0.963 12 S CB -0.571 62.690 63.200 0.101 0.000 0.754 12 S HN 0.235 nan 8.310 nan 0.000 0.519 13 L N 0.582 121.837 121.223 0.054 0.000 2.313 13 L HA 0.266 4.607 4.340 0.001 0.000 0.214 13 L C 1.420 178.296 176.870 0.011 0.000 1.119 13 L CA 1.232 56.082 54.840 0.017 0.000 0.809 13 L CB 0.039 42.090 42.059 -0.014 0.000 0.933 13 L HN 0.188 nan 8.230 nan 0.000 0.449 14 V N -0.769 119.161 119.914 0.027 0.000 3.199 14 V HA 0.378 4.499 4.120 0.001 0.000 0.331 14 V C 1.874 177.996 176.094 0.046 0.000 1.446 14 V CA 0.605 62.918 62.300 0.021 0.000 1.120 14 V CB 0.354 32.176 31.823 -0.002 0.000 1.051 14 V HN 0.389 nan 8.190 nan 0.000 0.495 15 A N -0.206 122.652 122.820 0.063 0.000 2.024 15 A HA -0.205 4.116 4.320 0.001 0.000 0.220 15 A C 1.682 179.290 177.584 0.040 0.000 1.164 15 A CA 2.378 54.454 52.037 0.065 0.000 0.643 15 A CB -0.254 18.785 19.000 0.065 0.000 0.806 15 A HN 0.594 nan 8.150 nan 0.000 0.451 16 D N -0.496 119.921 120.400 0.029 0.000 2.110 16 D HA -0.047 4.594 4.640 0.001 0.000 0.202 16 D C 1.934 178.243 176.300 0.016 0.000 0.975 16 D CA 1.289 55.301 54.000 0.019 0.000 0.839 16 D CB -0.345 40.463 40.800 0.014 0.000 0.996 16 D HN 0.591 nan 8.370 nan 0.000 0.464 17 E N -0.055 120.153 120.200 0.013 0.000 2.204 17 E HA -0.104 4.247 4.350 0.001 0.000 0.195 17 E C 2.052 178.659 176.600 0.012 0.000 0.990 17 E CA 0.314 56.718 56.400 0.007 0.000 0.821 17 E CB 0.043 29.742 29.700 -0.001 0.000 0.750 17 E HN 0.266 nan 8.360 nan 0.000 0.477 18 L N 0.056 121.293 121.223 0.024 0.000 2.095 18 L HA -0.126 4.215 4.340 0.001 0.000 0.204 18 L C 2.444 179.327 176.870 0.023 0.000 1.080 18 L CA 0.653 55.511 54.840 0.029 0.000 0.759 18 L CB -0.138 41.952 42.059 0.052 0.000 0.914 18 L HN 0.055 nan 8.230 nan 0.000 0.439 19 S N 0.096 115.810 115.700 0.022 0.000 2.387 19 S HA -0.178 4.293 4.470 0.001 0.000 0.230 19 S C 1.926 176.533 174.600 0.013 0.000 1.035 19 S CA 1.223 59.434 58.200 0.017 0.000 1.014 19 S CB -0.290 62.920 63.200 0.016 0.000 0.836 19 S HN 0.281 nan 8.310 nan 0.000 0.466 20 L N 0.849 122.079 121.223 0.011 0.000 2.012 20 L HA -0.132 4.209 4.340 0.001 0.000 0.210 20 L C 2.205 179.079 176.870 0.007 0.000 1.073 20 L CA 1.275 56.120 54.840 0.007 0.000 0.748 20 L CB -0.744 41.318 42.059 0.004 0.000 0.891 20 L HN 0.328 nan 8.230 nan 0.000 0.431 21 L N -0.632 120.595 121.223 0.007 0.000 2.201 21 L HA -0.131 4.209 4.340 0.001 0.000 0.212 21 L C 2.665 179.541 176.870 0.009 0.000 1.105 21 L CA 0.842 55.686 54.840 0.006 0.000 0.775 21 L CB -0.429 41.633 42.059 0.005 0.000 0.913 21 L HN 0.286 nan 8.230 nan 0.000 0.440 22 S N -0.213 115.494 115.700 0.012 0.000 2.387 22 S HA -0.101 4.370 4.470 0.001 0.000 0.226 22 S C 1.595 176.202 174.600 0.012 0.000 1.026 22 S CA 1.074 59.282 58.200 0.013 0.000 0.972 22 S CB -0.332 62.877 63.200 0.014 0.000 0.814 22 S HN 0.418 nan 8.310 nan 0.000 0.477 23 N N 1.768 120.474 118.700 0.011 0.000 2.062 23 N HA 0.015 4.756 4.740 0.001 0.000 0.191 23 N C 1.328 176.844 175.510 0.009 0.000 1.042 23 N CA 0.932 53.988 53.050 0.010 0.000 0.845 23 N CB -0.243 38.249 38.487 0.008 0.000 1.024 23 N HN 0.101 nan 8.380 nan 0.000 0.424 24 K N 0.621 121.026 120.400 0.008 0.000 2.589 24 K HA -0.072 4.249 4.320 0.001 0.000 0.195 24 K C 0.977 177.582 176.600 0.008 0.000 1.040 24 K CA 0.221 56.512 56.287 0.006 0.000 0.950 24 K CB -0.440 32.062 32.500 0.003 0.000 0.781 24 K HN 0.195 nan 8.250 nan 0.000 0.486 25 L N 1.264 122.493 121.223 0.011 0.000 2.592 25 L HA 0.046 4.387 4.340 0.001 0.000 0.227 25 L C 1.571 178.452 176.870 0.017 0.000 1.127 25 L CA 0.634 55.482 54.840 0.014 0.000 0.884 25 L CB -0.139 41.929 42.059 0.015 0.000 1.065 25 L HN -0.039 nan 8.230 nan 0.000 0.457 26 R N 0.792 121.301 120.500 0.016 0.000 2.320 26 R HA -0.048 4.293 4.340 0.001 0.000 0.211 26 R C 1.274 177.585 176.300 0.020 0.000 0.931 26 R CA 0.933 57.043 56.100 0.017 0.000 1.071 26 R CB -0.747 29.561 30.300 0.014 0.000 1.025 26 R HN 0.733 nan 8.270 nan 0.000 0.495 27 E N 0.033 120.245 120.200 0.021 0.000 2.331 27 E HA -0.159 4.192 4.350 0.001 0.000 0.199 27 E C 0.763 177.384 176.600 0.035 0.000 1.008 27 E CA 0.514 56.930 56.400 0.026 0.000 0.843 27 E CB -0.218 29.498 29.700 0.026 0.000 0.761 27 E HN 0.091 nan 8.360 nan 0.000 0.507 28 M N 2.446 122.067 119.600 0.034 0.000 3.070 28 M HA 0.108 4.589 4.480 0.001 0.000 0.275 28 M C -1.117 175.200 176.300 0.027 0.000 1.510 28 M CA 0.160 55.482 55.300 0.036 0.000 1.608 28 M CB 0.054 32.674 32.600 0.034 0.000 1.266 28 M HN -0.003 nan 8.290 nan 0.000 0.514 29 V N 6.648 126.577 119.914 0.026 0.000 3.317 29 V HA 0.236 4.357 4.120 0.001 0.000 0.363 29 V C -0.720 175.385 176.094 0.018 0.000 1.205 29 V CA -0.477 61.835 62.300 0.019 0.000 1.598 29 V CB 0.739 32.572 31.823 0.016 0.000 0.958 29 V HN 0.620 nan 8.190 nan 0.000 0.534 30 L N 2.040 123.274 121.223 0.018 0.000 2.319 30 L HA 0.810 5.151 4.340 0.001 0.000 0.281 30 L C 0.730 177.604 176.870 0.006 0.000 1.005 30 L CA -0.597 54.251 54.840 0.013 0.000 0.828 30 L CB 1.835 43.903 42.059 0.015 0.000 1.227 30 L HN 0.455 nan 8.230 nan 0.000 0.415 31 A N 3.234 126.056 122.820 0.003 0.000 2.498 31 A HA 0.282 4.603 4.320 0.001 0.000 0.239 31 A C 0.162 177.743 177.584 -0.005 0.000 1.068 31 A CA -0.100 51.937 52.037 -0.000 0.000 0.766 31 A CB 0.152 19.152 19.000 0.000 0.000 1.003 31 A HN 0.676 nan 8.150 nan 0.000 0.497 32 E N 2.429 122.626 120.200 -0.005 0.000 2.546 32 E HA 0.286 4.637 4.350 0.001 0.000 0.227 32 E C -1.032 175.563 176.600 -0.008 0.000 1.009 32 E CA -0.327 56.068 56.400 -0.009 0.000 0.813 32 E CB 0.975 30.669 29.700 -0.009 0.000 1.269 32 E HN 0.316 nan 8.360 nan 0.000 0.432 33 V N 3.566 123.475 119.914 -0.008 0.000 2.455 33 V HA 0.134 4.254 4.120 0.001 0.000 0.273 33 V C -1.271 174.818 176.094 -0.009 0.000 1.045 33 V CA -1.241 61.054 62.300 -0.007 0.000 0.976 33 V CB -0.266 31.553 31.823 -0.007 0.000 0.993 33 V HN 0.598 nan 8.190 nan 0.000 0.475 48 V N 2.304 122.227 119.914 0.016 0.000 3.432 48 V HA 0.121 4.242 4.120 0.001 0.000 0.298 48 V C 2.044 178.147 176.094 0.015 0.000 1.464 48 V CA 0.659 62.969 62.300 0.017 0.000 1.046 48 V CB 0.952 32.777 31.823 0.005 0.000 0.887 48 V HN 0.720 nan 8.190 nan 0.000 0.441 49 Q N 1.564 121.372 119.800 0.013 0.000 2.124 49 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 49 Q C 2.118 178.164 176.000 0.077 0.000 0.977 49 Q CA 2.177 57.990 55.803 0.016 0.000 0.850 49 Q CB -0.141 28.606 28.738 0.016 0.000 0.901 49 Q HN 0.632 nan 8.270 nan 0.000 0.429 50 G N 1.325 110.171 108.800 0.078 0.000 2.511 50 G HA2 -0.287 3.674 3.960 0.001 0.000 0.216 50 G HA3 -0.287 3.674 3.960 0.001 0.000 0.216 50 G C 1.402 176.335 174.900 0.055 0.000 1.218 50 G CA 1.058 46.204 45.100 0.075 0.000 0.788 50 G HN 0.330 nan 8.290 nan 0.000 0.560 51 K N 0.082 120.509 120.400 0.045 0.000 2.059 51 K HA -0.183 4.137 4.320 0.001 0.000 0.212 51 K C 2.747 179.376 176.600 0.048 0.000 1.050 51 K CA 1.689 57.993 56.287 0.028 0.000 0.927 51 K CB -0.262 32.260 32.500 0.037 0.000 0.714 51 K HN 0.365 nan 8.250 nan 0.000 0.447 52 Q N -0.182 119.669 119.800 0.086 0.000 2.014 52 Q HA -0.237 4.104 4.340 0.001 0.000 0.207 52 Q C 2.101 178.266 176.000 0.274 0.000 0.993 52 Q CA 1.982 57.878 55.803 0.155 0.000 0.850 52 Q CB -0.326 28.467 28.738 0.090 0.000 0.916 52 Q HN 0.277 nan 8.270 nan 0.000 0.417 53 F N 1.312 121.335 119.950 0.121 0.000 2.065 53 F HA -0.256 4.271 4.527 0.001 0.000 0.298 53 F C 2.310 178.091 175.800 -0.031 0.000 1.112 53 F CA 1.807 59.862 58.000 0.092 0.000 1.212 53 F CB -0.208 38.752 39.000 -0.067 0.000 0.975 53 F HN -0.078 nan 8.300 nan 0.000 0.476 54 R N -0.410 119.948 120.500 -0.237 0.000 2.066 54 R HA -0.112 4.229 4.340 0.001 0.000 0.232 54 R C 2.445 178.610 176.300 -0.225 0.000 1.131 54 R CA 1.627 57.512 56.100 -0.358 0.000 0.955 54 R CB -0.700 29.436 30.300 -0.273 0.000 0.851 54 R HN 0.249 nan 8.270 nan 0.000 0.432 55 S N -0.155 115.480 115.700 -0.109 0.000 2.368 55 S HA -0.109 4.362 4.470 0.001 0.000 0.224 55 S C 1.921 176.482 174.600 -0.065 0.000 1.029 55 S CA 1.556 59.715 58.200 -0.068 0.000 0.988 55 S CB -0.192 62.996 63.200 -0.020 0.000 0.838 55 S HN 0.357 nan 8.310 nan 0.000 0.462 56 T N 2.833 117.367 114.554 -0.034 0.000 2.684 56 T HA -0.039 4.312 4.350 0.001 0.000 0.267 56 T C 1.717 176.337 174.700 -0.133 0.000 1.036 56 T CA 1.211 63.285 62.100 -0.043 0.000 1.148 56 T CB -0.457 68.425 68.868 0.024 0.000 0.863 56 T HN 0.297 nan 8.240 nan 0.000 0.436 57 I N 0.701 121.147 120.570 -0.206 0.000 2.127 57 I HA -0.192 3.979 4.170 0.001 0.000 0.241 57 I C 2.352 178.385 176.117 -0.141 0.000 1.075 57 I CA 1.435 62.620 61.300 -0.191 0.000 1.334 57 I CB -0.462 37.367 38.000 -0.285 0.000 1.040 57 I HN 0.221 nan 8.210 nan 0.000 0.405 58 L N 0.126 121.269 121.223 -0.134 0.000 2.083 58 L HA -0.232 4.108 4.340 0.001 0.000 0.209 58 L C 2.526 179.347 176.870 -0.082 0.000 1.083 58 L CA 1.246 56.028 54.840 -0.096 0.000 0.752 58 L CB -0.451 41.557 42.059 -0.086 0.000 0.899 58 L HN 0.315 nan 8.230 nan 0.000 0.433 59 L N -0.782 120.394 121.223 -0.078 0.000 2.023 59 L HA -0.196 4.145 4.340 0.001 0.000 0.205 59 L C 2.542 179.364 176.870 -0.079 0.000 1.073 59 L CA 1.130 55.932 54.840 -0.063 0.000 0.745 59 L CB -0.527 41.505 42.059 -0.044 0.000 0.900 59 L HN 0.253 nan 8.230 nan 0.000 0.435 60 L N -0.763 120.399 121.223 -0.102 0.000 2.013 60 L HA -0.287 4.053 4.340 0.001 0.000 0.212 60 L C 2.710 179.498 176.870 -0.136 0.000 1.073 60 L CA 1.273 56.041 54.840 -0.121 0.000 0.753 60 L CB -0.476 41.490 42.059 -0.154 0.000 0.890 60 L HN 0.313 nan 8.230 nan 0.000 0.432 61 M N 0.104 119.611 119.600 -0.156 0.000 2.144 61 M HA -0.213 4.268 4.480 0.001 0.000 0.260 61 M C 2.220 178.455 176.300 -0.108 0.000 1.067 61 M CA 2.090 57.293 55.300 -0.162 0.000 1.095 61 M CB -0.447 32.066 32.600 -0.144 0.000 1.365 61 M HN 0.224 nan 8.290 nan 0.000 0.406 62 A N -1.069 121.701 122.820 -0.083 0.000 1.877 62 A HA -0.145 4.176 4.320 0.001 0.000 0.216 62 A C 2.040 179.589 177.584 -0.058 0.000 1.186 62 A CA 2.145 54.146 52.037 -0.061 0.000 0.620 62 A CB -1.515 17.456 19.000 -0.049 0.000 0.822 62 A HN 0.659 nan 8.150 nan 0.000 0.443 63 T N -2.476 112.040 114.554 -0.063 0.000 3.252 63 T HA 0.472 4.823 4.350 0.001 0.000 0.250 63 T C 0.978 175.639 174.700 -0.065 0.000 1.123 63 T CA 0.671 62.737 62.100 -0.056 0.000 1.006 63 T CB 0.204 69.042 68.868 -0.051 0.000 0.992 63 T HN 0.523 nan 8.240 nan 0.000 0.547 64 A N 0.786 123.558 122.820 -0.081 0.000 2.470 64 A HA 0.644 4.964 4.320 0.001 0.000 0.251 64 A C 0.332 177.871 177.584 -0.075 0.000 1.245 64 A CA -0.387 51.596 52.037 -0.090 0.000 0.932 64 A CB 0.129 19.049 19.000 -0.135 0.000 1.037 64 A HN 0.510 nan 8.150 nan 0.000 0.522 65 L N 0.527 121.714 121.223 -0.060 0.000 2.362 65 L HA 0.402 4.743 4.340 0.001 0.000 0.275 65 L C -1.287 175.561 176.870 -0.036 0.000 0.998 65 L CA -0.786 54.026 54.840 -0.046 0.000 0.820 65 L CB 1.996 44.030 42.059 -0.042 0.000 1.270 65 L HN 0.074 nan 8.230 nan 0.000 0.415 66 D N 1.482 121.864 120.400 -0.030 0.000 2.351 66 D HA 0.288 4.928 4.640 0.001 0.000 0.251 66 D C 0.096 176.383 176.300 -0.022 0.000 1.137 66 D CA -0.109 53.876 54.000 -0.025 0.000 0.879 66 D CB 1.282 42.070 40.800 -0.021 0.000 1.181 66 D HN 0.101 nan 8.370 nan 0.000 0.448 83 S N 0.840 116.535 115.700 -0.009 0.000 2.558 83 S HA 0.106 4.576 4.470 0.001 0.000 0.217 83 S C 1.405 176.000 174.600 -0.009 0.000 0.975 83 S CA 0.498 58.693 58.200 -0.009 0.000 0.912 83 S CB -0.126 63.070 63.200 -0.007 0.000 0.776 83 S HN 0.494 nan 8.310 nan 0.000 0.526 84 E N 0.139 120.333 120.200 -0.009 0.000 2.435 84 E HA 0.044 4.395 4.350 0.001 0.000 0.195 84 E C 1.471 178.065 176.600 -0.010 0.000 1.029 84 E CA 0.265 56.660 56.400 -0.009 0.000 0.865 84 E CB 0.136 29.831 29.700 -0.008 0.000 0.833 84 E HN 0.358 nan 8.360 nan 0.000 0.510 85 L N 0.413 121.629 121.223 -0.012 0.000 2.286 85 L HA 0.120 4.460 4.340 0.001 0.000 0.203 85 L C 2.186 179.047 176.870 -0.015 0.000 1.068 85 L CA 1.152 55.984 54.840 -0.014 0.000 0.811 85 L CB -0.106 41.945 42.059 -0.014 0.000 0.989 85 L HN -0.169 nan 8.230 nan 0.000 0.467 86 R N -0.649 119.842 120.500 -0.015 0.000 2.103 86 R HA -0.161 4.180 4.340 0.001 0.000 0.242 86 R C 1.911 178.203 176.300 -0.015 0.000 1.142 86 R CA 2.157 58.248 56.100 -0.015 0.000 0.960 86 R CB -0.312 29.980 30.300 -0.013 0.000 0.858 86 R HN 0.355 nan 8.270 nan 0.000 0.439 87 V N 0.632 120.539 119.914 -0.012 0.000 2.379 87 V HA -0.181 3.940 4.120 0.001 0.000 0.245 87 V C 2.431 178.517 176.094 -0.014 0.000 1.044 87 V CA 1.845 64.138 62.300 -0.012 0.000 1.036 87 V CB -0.479 31.338 31.823 -0.010 0.000 0.664 87 V HN 0.379 nan 8.190 nan 0.000 0.453 88 R N -0.242 120.250 120.500 -0.014 0.000 2.073 88 R HA -0.176 4.165 4.340 0.001 0.000 0.234 88 R C 2.417 178.707 176.300 -0.018 0.000 1.134 88 R CA 1.647 57.737 56.100 -0.015 0.000 0.952 88 R CB -0.341 29.950 30.300 -0.015 0.000 0.850 88 R HN 0.603 nan 8.270 nan 0.000 0.433 89 Q N -0.030 119.758 119.800 -0.019 0.000 2.170 89 Q HA -0.126 4.215 4.340 0.001 0.000 0.203 89 Q C 2.101 178.086 176.000 -0.024 0.000 0.976 89 Q CA 1.116 56.906 55.803 -0.022 0.000 0.858 89 Q CB -0.061 28.662 28.738 -0.025 0.000 0.907 89 Q HN 0.315 nan 8.270 nan 0.000 0.433 90 R N -0.060 120.427 120.500 -0.021 0.000 2.115 90 R HA -0.078 4.263 4.340 0.001 0.000 0.230 90 R C 2.354 178.641 176.300 -0.021 0.000 1.111 90 R CA 1.017 57.105 56.100 -0.020 0.000 0.976 90 R CB -0.384 29.907 30.300 -0.015 0.000 0.870 90 R HN 0.313 nan 8.270 nan 0.000 0.445 91 G N 1.448 110.236 108.800 -0.020 0.000 2.440 91 G HA2 -0.244 3.717 3.960 0.001 0.000 0.218 91 G HA3 -0.244 3.717 3.960 0.001 0.000 0.218 91 G C 1.424 176.309 174.900 -0.025 0.000 1.154 91 G CA 0.637 45.724 45.100 -0.022 0.000 0.767 91 G HN 0.188 nan 8.290 nan 0.000 0.552 92 I N 1.406 121.960 120.570 -0.025 0.000 2.361 92 I HA -0.179 3.991 4.170 0.001 0.000 0.251 92 I C 3.237 179.335 176.117 -0.032 0.000 1.133 92 I CA 0.867 62.151 61.300 -0.027 0.000 1.413 92 I CB -0.163 37.822 38.000 -0.025 0.000 1.073 92 I HN 0.247 nan 8.210 nan 0.000 0.424 93 A N 0.711 123.511 122.820 -0.033 0.000 1.902 93 A HA -0.217 4.104 4.320 0.001 0.000 0.217 93 A C 2.205 179.771 177.584 -0.031 0.000 1.181 93 A CA 1.705 53.720 52.037 -0.037 0.000 0.623 93 A CB -0.534 18.445 19.000 -0.034 0.000 0.818 93 A HN 0.450 nan 8.150 nan 0.000 0.443 94 E N -0.252 119.933 120.200 -0.025 0.000 2.106 94 E HA -0.102 4.249 4.350 0.001 0.000 0.192 94 E C 1.832 178.415 176.600 -0.028 0.000 0.984 94 E CA 1.087 57.473 56.400 -0.023 0.000 0.806 94 E CB -0.268 29.418 29.700 -0.022 0.000 0.750 94 E HN 0.686 nan 8.360 nan 0.000 0.458 95 I N 0.957 121.508 120.570 -0.032 0.000 2.226 95 I HA -0.244 3.927 4.170 0.001 0.000 0.245 95 I C 2.287 178.386 176.117 -0.030 0.000 1.100 95 I CA 1.076 62.354 61.300 -0.037 0.000 1.374 95 I CB -0.322 37.656 38.000 -0.036 0.000 1.057 95 I HN 0.117 nan 8.210 nan 0.000 0.413 96 T N -0.179 114.358 114.554 -0.028 0.000 2.746 96 T HA -0.202 4.149 4.350 0.001 0.000 0.267 96 T C 1.812 176.513 174.700 0.002 0.000 1.039 96 T CA 1.402 63.486 62.100 -0.025 0.000 1.142 96 T CB -0.162 68.676 68.868 -0.050 0.000 0.866 96 T HN 0.194 nan 8.240 nan 0.000 0.444 97 E N 0.598 120.799 120.200 0.001 0.000 2.150 97 E HA 0.057 4.408 4.350 0.001 0.000 0.193 97 E C 2.088 178.719 176.600 0.052 0.000 0.985 97 E CA 0.910 57.335 56.400 0.043 0.000 0.814 97 E CB -0.248 29.465 29.700 0.022 0.000 0.752 97 E HN 0.486 nan 8.360 nan 0.000 0.466 98 M N -0.601 119.000 119.600 0.002 0.000 2.077 98 M HA -0.102 4.379 4.480 0.001 0.000 0.261 98 M C 2.084 178.362 176.300 -0.037 0.000 1.070 98 M CA 1.274 56.556 55.300 -0.031 0.000 1.125 98 M CB -0.244 32.315 32.600 -0.068 0.000 1.339 98 M HN 0.116 nan 8.290 nan 0.000 0.409 99 I N -0.849 119.704 120.570 -0.028 0.000 2.208 99 I HA -0.348 3.822 4.170 0.001 0.000 0.245 99 I C 2.519 178.625 176.117 -0.017 0.000 1.097 99 I CA 1.547 62.824 61.300 -0.040 0.000 1.363 99 I CB -0.699 37.284 38.000 -0.028 0.000 1.051 99 I HN 0.366 nan 8.210 nan 0.000 0.413 100 H N 1.014 120.047 119.070 -0.062 0.000 2.253 100 H HA -0.157 4.400 4.556 0.001 0.000 0.296 100 H C 2.186 177.487 175.328 -0.044 0.000 1.074 100 H CA 2.301 58.318 56.048 -0.050 0.000 1.263 100 H CB -0.451 29.287 29.762 -0.040 0.000 1.363 100 H HN 0.006 nan 8.280 nan 0.000 0.489 101 V N 1.039 120.875 119.914 -0.130 0.000 2.282 101 V HA -0.334 3.787 4.120 0.001 0.000 0.249 101 V C 2.785 178.784 176.094 -0.158 0.000 1.057 101 V CA 2.012 64.212 62.300 -0.168 0.000 1.032 101 V CB -1.483 30.315 31.823 -0.042 0.000 0.645 101 V HN 0.727 nan 8.190 nan 0.000 0.447 102 A N -1.176 121.564 122.820 -0.133 0.000 2.024 102 A HA -0.254 4.067 4.320 0.001 0.000 0.220 102 A C 2.502 179.945 177.584 -0.235 0.000 1.164 102 A CA 2.254 54.189 52.037 -0.170 0.000 0.643 102 A CB -0.610 18.272 19.000 -0.197 0.000 0.806 102 A HN 0.484 nan 8.150 nan 0.000 0.451 103 S N -0.831 114.742 115.700 -0.212 0.000 2.395 103 S HA 0.019 4.490 4.470 0.001 0.000 0.225 103 S C 1.850 176.370 174.600 -0.133 0.000 1.027 103 S CA 0.950 59.045 58.200 -0.175 0.000 0.965 103 S CB -0.383 62.728 63.200 -0.147 0.000 0.812 103 S HN 0.538 nan 8.310 nan 0.000 0.482 104 L N 1.156 122.257 121.223 -0.203 0.000 1.994 104 L HA -0.119 4.222 4.340 0.001 0.000 0.208 104 L C 2.356 179.202 176.870 -0.040 0.000 1.071 104 L CA 1.162 55.917 54.840 -0.140 0.000 0.745 104 L CB -0.756 41.191 42.059 -0.187 0.000 0.892 104 L HN 0.319 nan 8.230 nan 0.000 0.431 105 L N -0.856 120.358 121.223 -0.014 0.000 1.971 105 L HA -0.318 4.023 4.340 0.001 0.000 0.215 105 L C 2.655 179.606 176.870 0.135 0.000 1.072 105 L CA 1.712 56.589 54.840 0.062 0.000 0.758 105 L CB -1.026 41.092 42.059 0.099 0.000 0.889 105 L HN 0.362 nan 8.230 nan 0.000 0.433 106 H N -1.121 117.931 119.070 -0.030 0.000 2.422 106 H HA -0.219 4.337 4.556 0.001 0.000 0.298 106 H C 1.917 177.232 175.328 -0.021 0.000 1.098 106 H CA 1.283 57.318 56.048 -0.021 0.000 1.315 106 H CB 0.061 29.812 29.762 -0.019 0.000 1.382 106 H HN 0.420 nan 8.280 nan 0.000 0.523 107 D N 0.443 120.901 120.400 0.096 0.000 2.144 107 D HA -0.142 4.499 4.640 0.001 0.000 0.199 107 D C 1.691 178.003 176.300 0.020 0.000 0.984 107 D CA 1.134 55.159 54.000 0.040 0.000 0.834 107 D CB -0.083 40.723 40.800 0.010 0.000 0.955 107 D HN 0.249 nan 8.370 nan 0.000 0.465 108 D N -0.050 120.360 120.400 0.016 0.000 2.123 108 D HA -0.108 4.533 4.640 0.001 0.000 0.196 108 D C 1.044 177.343 176.300 -0.003 0.000 0.992 108 D CA 0.429 54.430 54.000 0.002 0.000 0.833 108 D CB -0.372 40.430 40.800 0.003 0.000 0.954 108 D HN 0.127 nan 8.370 nan 0.000 0.455 127 G N 2.998 111.796 108.800 -0.003 0.000 2.894 127 G HA2 -0.203 3.758 3.960 0.001 0.000 0.263 127 G HA3 -0.203 3.758 3.960 0.001 0.000 0.263 127 G C -0.054 174.839 174.900 -0.011 0.000 1.013 127 G CA 0.107 45.203 45.100 -0.007 0.000 1.226 127 G HN 0.511 nan 8.290 nan 0.000 0.563 128 N N 0.122 118.814 118.700 -0.015 0.000 1.555 128 N HA -0.322 4.419 4.740 0.001 0.000 0.117 128 N C 2.055 177.543 175.510 -0.035 0.000 0.205 128 N CA 2.515 55.549 53.050 -0.026 0.000 1.226 128 N CB -0.531 37.940 38.487 -0.027 0.000 0.869 128 N HN 0.826 nan 8.380 nan 0.000 1.086 129 K N -0.852 119.529 120.400 -0.031 0.000 2.097 129 K HA -0.038 4.283 4.320 0.001 0.000 0.206 129 K C 1.863 178.450 176.600 -0.021 0.000 1.049 129 K CA 1.445 57.712 56.287 -0.032 0.000 0.933 129 K CB -0.128 32.357 32.500 -0.025 0.000 0.717 129 K HN 0.173 nan 8.250 nan 0.000 0.442 130 M N 0.106 119.699 119.600 -0.012 0.000 2.492 130 M HA 0.007 4.487 4.480 0.001 0.000 0.262 130 M C 1.560 177.868 176.300 0.014 0.000 1.090 130 M CA 1.175 56.474 55.300 -0.002 0.000 1.110 130 M CB 0.233 32.829 32.600 -0.005 0.000 1.407 130 M HN -0.054 nan 8.290 nan 0.000 0.470 131 S N -0.883 114.821 115.700 0.008 0.000 2.345 131 S HA -0.067 4.404 4.470 0.001 0.000 0.219 131 S C 1.836 176.469 174.600 0.054 0.000 1.031 131 S CA 1.389 59.607 58.200 0.029 0.000 0.984 131 S CB -0.384 62.822 63.200 0.010 0.000 0.874 131 S HN 0.359 nan 8.310 nan 0.000 0.451 132 V N 2.714 122.612 119.914 -0.027 0.000 2.287 132 V HA -0.202 3.919 4.120 0.001 0.000 0.248 132 V C 2.217 178.349 176.094 0.064 0.000 1.053 132 V CA 1.595 63.830 62.300 -0.109 0.000 1.027 132 V CB -0.845 30.871 31.823 -0.179 0.000 0.646 132 V HN 0.398 nan 8.190 nan 0.000 0.447 133 L N -0.083 121.171 121.223 0.052 0.000 1.976 133 L HA -0.195 4.145 4.340 0.001 0.000 0.209 133 L C 2.848 179.807 176.870 0.150 0.000 1.071 133 L CA 1.810 56.699 54.840 0.083 0.000 0.746 133 L CB -1.060 41.019 42.059 0.034 0.000 0.890 133 L HN 0.371 nan 8.230 nan 0.000 0.432 134 A N 0.556 123.455 122.820 0.132 0.000 1.884 134 A HA -0.250 4.071 4.320 0.001 0.000 0.219 134 A C 2.383 180.091 177.584 0.207 0.000 1.197 134 A CA 2.298 54.442 52.037 0.180 0.000 0.637 134 A CB -1.575 17.497 19.000 0.120 0.000 0.827 134 A HN 0.506 nan 8.150 nan 0.000 0.450 135 G N -0.449 108.466 108.800 0.192 0.000 2.476 135 G HA2 -0.307 3.654 3.960 0.001 0.000 0.218 135 G HA3 -0.307 3.654 3.960 0.001 0.000 0.218 135 G C 1.198 176.159 174.900 0.101 0.000 1.164 135 G CA 1.295 46.478 45.100 0.137 0.000 0.768 135 G HN 0.519 nan 8.290 nan 0.000 0.560 136 D N -0.097 120.438 120.400 0.226 0.000 2.144 136 D HA -0.090 4.551 4.640 0.001 0.000 0.200 136 D C 2.014 178.398 176.300 0.140 0.000 0.978 136 D CA 0.490 54.584 54.000 0.157 0.000 0.833 136 D CB -0.313 40.590 40.800 0.171 0.000 0.961 136 D HN 0.256 nan 8.370 nan 0.000 0.470 137 F N 1.988 121.957 119.950 0.031 0.000 2.046 137 F HA -0.184 4.344 4.527 0.001 0.000 0.297 137 F C 2.204 178.006 175.800 0.003 0.000 1.123 137 F CA 1.162 59.171 58.000 0.015 0.000 1.199 137 F CB -0.790 38.218 39.000 0.014 0.000 0.972 137 F HN -0.131 nan 8.300 nan 0.000 0.474 138 L N -0.249 120.867 121.223 -0.178 0.000 2.013 138 L HA -0.299 4.042 4.340 0.001 0.000 0.212 138 L C 2.687 179.425 176.870 -0.220 0.000 1.073 138 L CA 1.485 56.163 54.840 -0.270 0.000 0.753 138 L CB -0.900 41.090 42.059 -0.115 0.000 0.890 138 L HN 0.244 nan 8.230 nan 0.000 0.432 139 L N -0.480 120.662 121.223 -0.136 0.000 2.083 139 L HA -0.221 4.120 4.340 0.001 0.000 0.209 139 L C 2.935 179.738 176.870 -0.112 0.000 1.083 139 L CA 1.649 56.420 54.840 -0.114 0.000 0.752 139 L CB -0.623 41.384 42.059 -0.087 0.000 0.899 139 L HN 0.476 nan 8.230 nan 0.000 0.433 140 S N -0.284 115.350 115.700 -0.110 0.000 2.353 140 S HA -0.211 4.259 4.470 0.001 0.000 0.222 140 S C 2.135 176.651 174.600 -0.140 0.000 1.035 140 S CA 0.690 58.836 58.200 -0.089 0.000 1.025 140 S CB -0.374 62.808 63.200 -0.030 0.000 0.902 140 S HN 0.290 nan 8.310 nan 0.000 0.440 141 R N 2.020 122.360 120.500 -0.268 0.000 2.105 141 R HA 0.120 4.461 4.340 0.001 0.000 0.239 141 R C 2.693 178.896 176.300 -0.162 0.000 1.135 141 R CA 1.431 57.378 56.100 -0.255 0.000 0.967 141 R CB -1.729 28.310 30.300 -0.434 0.000 0.861 141 R HN 0.649 nan 8.270 nan 0.000 0.442 142 A N -0.100 122.628 122.820 -0.153 0.000 1.930 142 A HA -0.175 4.146 4.320 0.001 0.000 0.217 142 A C 2.547 180.085 177.584 -0.077 0.000 1.175 142 A CA 1.530 53.505 52.037 -0.104 0.000 0.627 142 A CB -0.901 18.041 19.000 -0.095 0.000 0.815 142 A HN 0.468 nan 8.150 nan 0.000 0.443 143 C N -0.798 118.456 119.300 -0.075 0.000 2.446 143 C HA 0.178 4.639 4.460 0.001 0.000 0.279 143 C C 2.772 177.735 174.990 -0.046 0.000 1.366 143 C CA 0.667 59.654 59.018 -0.053 0.000 1.763 143 C CB -1.545 26.168 27.740 -0.045 0.000 1.929 143 C HN 0.607 nan 8.230 nan 0.000 0.509 144 G N 0.322 109.089 108.800 -0.055 0.000 2.454 144 G HA2 0.050 4.011 3.960 0.001 0.000 0.214 144 G HA3 0.050 4.011 3.960 0.001 0.000 0.214 144 G C 2.007 176.884 174.900 -0.039 0.000 1.217 144 G CA 0.950 46.025 45.100 -0.042 0.000 0.799 144 G HN 0.638 nan 8.290 nan 0.000 0.538 145 A N 0.419 123.209 122.820 -0.049 0.000 1.958 145 A HA -0.073 4.248 4.320 0.001 0.000 0.221 145 A C 2.452 180.015 177.584 -0.033 0.000 1.178 145 A CA 1.601 53.614 52.037 -0.040 0.000 0.642 145 A CB -0.500 18.471 19.000 -0.048 0.000 0.816 145 A HN 0.374 nan 8.150 nan 0.000 0.453 146 L N -1.303 119.898 121.223 -0.036 0.000 2.056 146 L HA -0.181 4.160 4.340 0.001 0.000 0.207 146 L C 3.053 179.908 176.870 -0.024 0.000 1.078 146 L CA 1.051 55.873 54.840 -0.030 0.000 0.749 146 L CB -0.434 41.606 42.059 -0.032 0.000 0.901 146 L HN 0.470 nan 8.230 nan 0.000 0.433 147 A N -0.384 122.422 122.820 -0.024 0.000 2.015 147 A HA -0.078 4.243 4.320 0.001 0.000 0.219 147 A C 2.407 179.981 177.584 -0.016 0.000 1.163 147 A CA 1.325 53.351 52.037 -0.019 0.000 0.646 147 A CB -0.486 18.504 19.000 -0.017 0.000 0.806 147 A HN 0.411 nan 8.150 nan 0.000 0.448 148 A N -0.319 122.490 122.820 -0.018 0.000 2.067 148 A HA 0.089 4.410 4.320 0.001 0.000 0.219 148 A C 1.820 179.395 177.584 -0.015 0.000 1.158 148 A CA 0.983 53.011 52.037 -0.015 0.000 0.661 148 A CB -0.473 18.517 19.000 -0.017 0.000 0.801 148 A HN 0.467 nan 8.150 nan 0.000 0.452 149 L N -1.129 120.084 121.223 -0.016 0.000 2.610 149 L HA 0.013 4.354 4.340 0.001 0.000 0.232 149 L C 1.188 178.050 176.870 -0.013 0.000 1.149 149 L CA 0.678 55.509 54.840 -0.015 0.000 0.872 149 L CB -0.347 41.702 42.059 -0.017 0.000 0.992 149 L HN 0.562 nan 8.230 nan 0.000 0.447 150 K N 1.691 122.084 120.400 -0.013 0.000 3.071 150 K HA -0.248 4.073 4.320 0.001 0.000 0.262 150 K C -0.373 176.220 176.600 -0.012 0.000 0.977 150 K CA 0.432 56.712 56.287 -0.011 0.000 0.721 150 K CB -1.042 31.452 32.500 -0.010 0.000 1.293 150 K HN 0.370 nan 8.250 nan 0.000 0.475 151 N N 0.137 118.829 118.700 -0.013 0.000 2.500 151 N HA 0.110 4.851 4.740 0.001 0.000 0.291 151 N C 0.614 176.116 175.510 -0.014 0.000 1.092 151 N CA 0.193 53.235 53.050 -0.013 0.000 0.890 151 N CB 1.747 40.227 38.487 -0.013 0.000 1.466 151 N HN 0.210 nan 8.380 nan 0.000 0.507 152 T N 0.052 114.598 114.554 -0.013 0.000 2.812 152 T HA -0.068 4.283 4.350 0.001 0.000 0.264 152 T C 1.313 176.004 174.700 -0.016 0.000 1.042 152 T CA 1.026 63.118 62.100 -0.014 0.000 1.140 152 T CB -0.049 68.811 68.868 -0.013 0.000 0.870 152 T HN 0.583 nan 8.240 nan 0.000 0.445 153 E N 0.383 120.573 120.200 -0.015 0.000 2.085 153 E HA -0.125 4.226 4.350 0.001 0.000 0.194 153 E C 2.252 178.843 176.600 -0.015 0.000 0.994 153 E CA 1.221 57.611 56.400 -0.017 0.000 0.801 153 E CB -0.249 29.442 29.700 -0.016 0.000 0.743 153 E HN 0.366 nan 8.360 nan 0.000 0.453 154 V N 0.089 119.995 119.914 -0.013 0.000 2.407 154 V HA -0.200 3.920 4.120 0.001 0.000 0.248 154 V C 2.176 178.261 176.094 -0.015 0.000 1.055 154 V CA 1.553 63.846 62.300 -0.011 0.000 1.049 154 V CB -0.035 31.781 31.823 -0.011 0.000 0.662 154 V HN 0.171 nan 8.190 nan 0.000 0.455 155 V N 0.793 120.697 119.914 -0.018 0.000 2.287 155 V HA -0.252 3.869 4.120 0.001 0.000 0.248 155 V C 2.899 178.979 176.094 -0.024 0.000 1.053 155 V CA 2.289 64.577 62.300 -0.021 0.000 1.027 155 V CB -1.373 30.437 31.823 -0.020 0.000 0.646 155 V HN 0.674 nan 8.190 nan 0.000 0.447 156 A N -0.575 122.231 122.820 -0.023 0.000 1.940 156 A HA -0.179 4.142 4.320 0.001 0.000 0.219 156 A C 2.226 179.791 177.584 -0.032 0.000 1.176 156 A CA 1.847 53.867 52.037 -0.027 0.000 0.631 156 A CB -0.508 18.477 19.000 -0.025 0.000 0.814 156 A HN 0.519 nan 8.150 nan 0.000 0.446 157 L N -1.241 119.969 121.223 -0.022 0.000 2.056 157 L HA -0.117 4.224 4.340 0.001 0.000 0.207 157 L C 2.384 179.246 176.870 -0.013 0.000 1.078 157 L CA 1.019 55.853 54.840 -0.010 0.000 0.749 157 L CB -0.374 41.692 42.059 0.011 0.000 0.901 157 L HN 0.346 nan 8.230 nan 0.000 0.433 158 L N -0.852 120.361 121.223 -0.017 0.000 2.395 158 L HA -0.046 4.295 4.340 0.001 0.000 0.218 158 L C 2.655 179.500 176.870 -0.041 0.000 1.130 158 L CA 0.599 55.425 54.840 -0.023 0.000 0.826 158 L CB -0.490 41.555 42.059 -0.023 0.000 0.941 158 L HN 0.171 nan 8.230 nan 0.000 0.451 159 A N -0.603 122.190 122.820 -0.046 0.000 1.873 159 A HA -0.170 4.151 4.320 0.001 0.000 0.215 159 A C 2.381 179.914 177.584 -0.083 0.000 1.186 159 A CA 2.172 54.177 52.037 -0.054 0.000 0.616 159 A CB -0.804 18.169 19.000 -0.045 0.000 0.823 159 A HN 0.295 nan 8.150 nan 0.000 0.442 160 T N 0.150 114.639 114.554 -0.109 0.000 2.833 160 T HA 0.016 4.367 4.350 0.001 0.000 0.269 160 T C 2.165 176.689 174.700 -0.295 0.000 1.054 160 T CA 1.379 63.349 62.100 -0.217 0.000 1.135 160 T CB -0.370 68.378 68.868 -0.200 0.000 0.869 160 T HN 0.575 nan 8.240 nan 0.000 0.466 161 A N 0.958 123.698 122.820 -0.132 0.000 1.877 161 A HA -0.068 4.253 4.320 0.001 0.000 0.216 161 A C 2.537 180.100 177.584 -0.036 0.000 1.186 161 A CA 1.480 53.487 52.037 -0.049 0.000 0.620 161 A CB -1.043 17.958 19.000 0.001 0.000 0.822 161 A HN 0.358 nan 8.150 nan 0.000 0.443 162 V N 0.030 119.914 119.914 -0.050 0.000 2.392 162 V HA -0.277 3.844 4.120 0.001 0.000 0.249 162 V C 2.478 178.551 176.094 -0.036 0.000 1.059 162 V CA 2.345 64.621 62.300 -0.041 0.000 1.051 162 V CB -0.754 31.038 31.823 -0.051 0.000 0.658 162 V HN 0.754 nan 8.190 nan 0.000 0.455 163 E N -0.532 119.629 120.200 -0.065 0.000 2.077 163 E HA -0.232 4.119 4.350 0.001 0.000 0.193 163 E C 2.155 178.759 176.600 0.008 0.000 0.989 163 E CA 1.529 57.898 56.400 -0.053 0.000 0.800 163 E CB -0.166 29.481 29.700 -0.089 0.000 0.746 163 E HN 0.776 nan 8.360 nan 0.000 0.452 164 H N 0.038 119.104 119.070 -0.007 0.000 2.353 164 H HA -0.101 4.456 4.556 0.002 0.000 0.300 164 H C 2.336 177.639 175.328 -0.043 0.000 1.090 164 H CA 1.069 57.116 56.048 -0.002 0.000 1.327 164 H CB 0.070 30.006 29.762 0.289 0.000 1.383 164 H HN 0.174 nan 8.280 nan 0.000 0.508 165 L N 0.315 121.608 121.223 0.117 0.000 2.043 165 L HA -0.209 4.132 4.340 0.001 0.000 0.212 165 L C 2.436 179.311 176.870 0.007 0.000 1.075 165 L CA 0.913 55.779 54.840 0.043 0.000 0.752 165 L CB -0.389 41.679 42.059 0.015 0.000 0.891 165 L HN 0.193 nan 8.230 nan 0.000 0.432 166 V N -1.080 118.828 119.914 -0.009 0.000 2.358 166 V HA -0.240 3.881 4.120 0.001 0.000 0.246 166 V C 2.516 178.577 176.094 -0.054 0.000 1.047 166 V CA 2.200 64.489 62.300 -0.019 0.000 1.035 166 V CB -0.895 30.918 31.823 -0.016 0.000 0.658 166 V HN 0.439 nan 8.190 nan 0.000 0.452 167 T N 0.774 115.254 114.554 -0.124 0.000 2.720 167 T HA -0.160 4.191 4.350 0.001 0.000 0.268 167 T C 1.905 176.488 174.700 -0.194 0.000 1.037 167 T CA 1.768 63.720 62.100 -0.246 0.000 1.144 167 T CB -0.656 67.864 68.868 -0.580 0.000 0.864 167 T HN 0.641 nan 8.240 nan 0.000 0.444 168 G N 0.751 109.485 108.800 -0.110 0.000 2.408 168 G HA2 -0.174 3.787 3.960 0.001 0.000 0.217 168 G HA3 -0.174 3.787 3.960 0.001 0.000 0.217 168 G C 1.527 176.430 174.900 0.004 0.000 1.150 168 G CA 0.763 45.864 45.100 0.002 0.000 0.776 168 G HN 0.402 nan 8.290 nan 0.000 0.542 169 E N 0.438 120.640 120.200 0.003 0.000 2.150 169 E HA -0.041 4.310 4.350 0.001 0.000 0.193 169 E C 2.618 179.233 176.600 0.025 0.000 0.985 169 E CA 1.210 57.621 56.400 0.020 0.000 0.814 169 E CB -0.504 29.208 29.700 0.021 0.000 0.752 169 E HN 0.302 nan 8.360 nan 0.000 0.466 170 T N 0.104 114.663 114.554 0.008 0.000 2.857 170 T HA -0.054 4.297 4.350 0.001 0.000 0.266 170 T C 1.780 176.512 174.700 0.053 0.000 1.048 170 T CA 1.231 63.342 62.100 0.019 0.000 1.139 170 T CB -0.141 68.724 68.868 -0.005 0.000 0.874 170 T HN 0.181 nan 8.240 nan 0.000 0.455 171 M N 0.486 120.120 119.600 0.056 0.000 2.229 171 M HA -0.022 4.459 4.480 0.001 0.000 0.264 171 M C 2.394 178.827 176.300 0.221 0.000 1.063 171 M CA 1.109 56.499 55.300 0.151 0.000 1.114 171 M CB -0.123 32.471 32.600 -0.011 0.000 1.387 171 M HN 0.067 nan 8.290 nan 0.000 0.420 172 E N 0.518 120.797 120.200 0.133 0.000 2.047 172 E HA -0.123 4.227 4.350 0.001 0.000 0.191 172 E C 1.888 178.548 176.600 0.100 0.000 0.987 172 E CA 1.346 57.824 56.400 0.130 0.000 0.799 172 E CB -0.111 29.642 29.700 0.088 0.000 0.752 172 E HN 0.391 nan 8.360 nan 0.000 0.449 173 I N 0.360 120.974 120.570 0.074 0.000 2.500 173 I HA -0.116 4.055 4.170 0.001 0.000 0.252 173 I C 1.460 177.604 176.117 0.045 0.000 1.142 173 I CA 1.172 62.502 61.300 0.050 0.000 1.451 173 I CB 0.006 38.028 38.000 0.037 0.000 1.093 173 I HN -0.116 nan 8.210 nan 0.000 0.430 174 T N 0.614 115.206 114.554 0.064 0.000 3.269 174 T HA 0.200 4.551 4.350 0.001 0.000 0.269 174 T C 0.488 175.217 174.700 0.049 0.000 0.993 174 T CA -0.183 61.947 62.100 0.050 0.000 0.909 174 T CB -0.344 68.556 68.868 0.053 0.000 1.115 174 T HN 0.251 nan 8.240 nan 0.000 0.543 175 S N 1.478 117.196 115.700 0.029 0.000 2.554 175 S HA 0.607 5.077 4.470 0.001 0.000 0.278 175 S C 0.472 174.984 174.600 -0.147 0.000 1.242 175 S CA -0.870 57.279 58.200 -0.086 0.000 1.051 175 S CB 1.286 64.412 63.200 -0.123 0.000 0.986 175 S HN 0.371 nan 8.310 nan 0.000 0.502 176 S N 1.875 117.450 115.700 -0.209 0.000 2.617 176 S HA 0.256 4.727 4.470 0.001 0.000 0.269 176 S C 1.173 175.627 174.600 -0.245 0.000 1.292 176 S CA -0.365 57.731 58.200 -0.173 0.000 1.010 176 S CB 0.397 63.510 63.200 -0.145 0.000 0.944 176 S HN 0.705 nan 8.310 nan 0.000 0.536 177 T N 2.196 116.620 114.554 -0.217 0.000 2.653 177 T HA -0.157 4.194 4.350 0.001 0.000 0.268 177 T C 1.769 176.239 174.700 -0.384 0.000 1.035 177 T CA 2.026 63.926 62.100 -0.333 0.000 1.154 177 T CB -0.629 68.126 68.868 -0.187 0.000 0.862 177 T HN 0.862 nan 8.240 nan 0.000 0.441 178 E N 1.885 121.964 120.200 -0.201 0.000 2.219 178 E HA -0.206 4.144 4.350 0.001 0.000 0.198 178 E C 2.028 178.512 176.600 -0.193 0.000 0.998 178 E CA 1.150 57.475 56.400 -0.125 0.000 0.818 178 E CB -0.545 29.111 29.700 -0.073 0.000 0.741 178 E HN 0.666 nan 8.360 nan 0.000 0.477 179 Q N 0.561 120.152 119.800 -0.348 0.000 2.062 179 Q HA 0.030 4.371 4.340 0.001 0.000 0.196 179 Q C 2.283 178.012 176.000 -0.452 0.000 0.967 179 Q CA 0.756 56.190 55.803 -0.615 0.000 0.832 179 Q CB -0.233 27.845 28.738 -1.100 0.000 0.899 179 Q HN 0.152 nan 8.270 nan 0.000 0.442 180 R N -0.141 120.105 120.500 -0.422 0.000 2.211 180 R HA -0.151 4.190 4.340 0.001 0.000 0.240 180 R C 0.730 176.913 176.300 -0.195 0.000 1.144 180 R CA 1.206 57.106 56.100 -0.333 0.000 0.992 180 R CB 0.050 29.998 30.300 -0.586 0.000 0.869 180 R HN 0.276 nan 8.270 nan 0.000 0.462 181 Y N -1.641 118.637 120.300 -0.036 0.000 2.584 181 Y HA 0.319 4.870 4.550 0.001 0.000 0.254 181 Y C 0.223 176.105 175.900 -0.030 0.000 1.177 181 Y CA -0.892 57.188 58.100 -0.034 0.000 1.216 181 Y CB 0.263 38.702 38.460 -0.036 0.000 1.172 181 Y HN -0.179 nan 8.280 nan 0.000 0.529 182 S N 0.285 116.062 115.700 0.129 0.000 2.457 182 S HA 0.271 4.742 4.470 0.001 0.000 0.289 182 S C 1.274 175.963 174.600 0.148 0.000 1.163 182 S CA -0.500 57.770 58.200 0.116 0.000 1.078 182 S CB 0.597 63.863 63.200 0.110 0.000 0.987 182 S HN 0.179 nan 8.310 nan 0.000 0.482 183 M N 3.144 122.780 119.600 0.060 0.000 2.175 183 M HA -0.039 4.442 4.480 0.001 0.000 0.264 183 M C 1.110 177.501 176.300 0.152 0.000 1.063 183 M CA 1.445 56.772 55.300 0.044 0.000 1.119 183 M CB -1.303 31.222 32.600 -0.125 0.000 1.377 183 M HN 0.694 nan 8.290 nan 0.000 0.415 184 D N -0.843 119.638 120.400 0.135 0.000 2.092 184 D HA -0.215 4.426 4.640 0.001 0.000 0.193 184 D C 1.845 178.244 176.300 0.165 0.000 0.994 184 D CA 1.311 55.390 54.000 0.131 0.000 0.828 184 D CB -0.519 40.350 40.800 0.115 0.000 0.963 184 D HN 0.404 nan 8.370 nan 0.000 0.450 185 Y N -0.271 120.076 120.300 0.079 0.000 2.274 185 Y HA -0.292 4.259 4.550 0.001 0.000 0.290 185 Y C 2.230 178.186 175.900 0.094 0.000 1.145 185 Y CA 1.295 59.443 58.100 0.080 0.000 1.203 185 Y CB -0.257 38.251 38.460 0.079 0.000 0.984 185 Y HN 0.009 nan 8.280 nan 0.000 0.533 186 Y N -0.211 120.203 120.300 0.189 0.000 2.133 186 Y HA -0.287 4.264 4.550 0.001 0.000 0.287 186 Y C 2.202 178.116 175.900 0.024 0.000 1.134 186 Y CA 1.933 60.100 58.100 0.110 0.000 1.133 186 Y CB -0.451 38.053 38.460 0.073 0.000 0.987 186 Y HN 0.066 nan 8.280 nan 0.000 0.502 187 M N -0.005 119.563 119.600 -0.053 0.000 2.213 187 M HA -0.205 4.276 4.480 0.001 0.000 0.263 187 M C 2.031 178.226 176.300 -0.175 0.000 1.062 187 M CA 1.367 56.589 55.300 -0.129 0.000 1.105 187 M CB -1.096 31.523 32.600 0.033 0.000 1.385 187 M HN 0.354 nan 8.290 nan 0.000 0.417 188 Q N 0.903 120.604 119.800 -0.166 0.000 1.993 188 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 188 Q C 2.057 177.918 176.000 -0.232 0.000 0.984 188 Q CA 1.978 57.649 55.803 -0.219 0.000 0.837 188 Q CB -0.443 28.174 28.738 -0.202 0.000 0.902 188 Q HN 0.619 nan 8.270 nan 0.000 0.423 189 K N -0.302 119.935 120.400 -0.273 0.000 2.097 189 K HA -0.078 4.243 4.320 0.001 0.000 0.206 189 K C 1.950 178.439 176.600 -0.185 0.000 1.049 189 K CA 2.012 58.188 56.287 -0.185 0.000 0.933 189 K CB -0.634 31.720 32.500 -0.243 0.000 0.717 189 K HN -0.016 nan 8.250 nan 0.000 0.442 190 T N 0.064 114.417 114.554 -0.334 0.000 2.788 190 T HA -0.161 4.190 4.350 0.001 0.000 0.268 190 T C 1.318 175.875 174.700 -0.237 0.000 1.044 190 T CA 1.412 63.313 62.100 -0.332 0.000 1.139 190 T CB -0.523 68.050 68.868 -0.490 0.000 0.867 190 T HN 0.419 nan 8.240 nan 0.000 0.454 191 Y N 1.017 121.134 120.300 -0.304 0.000 2.089 191 Y HA -0.229 4.322 4.550 0.002 0.000 0.282 191 Y C 2.093 177.851 175.900 -0.236 0.000 1.139 191 Y CA 1.116 59.023 58.100 -0.321 0.000 1.123 191 Y CB -0.759 37.423 38.460 -0.463 0.000 0.980 191 Y HN 0.176 nan 8.280 nan 0.000 0.493 192 Y N 0.712 120.780 120.300 -0.386 0.000 2.128 192 Y HA -0.236 4.314 4.550 0.001 0.000 0.284 192 Y C 2.702 178.434 175.900 -0.279 0.000 1.154 192 Y CA 2.096 59.981 58.100 -0.358 0.000 1.149 192 Y CB -0.805 37.571 38.460 -0.140 0.000 0.976 192 Y HN 0.151 nan 8.280 nan 0.000 0.505 193 K N -1.310 119.065 120.400 -0.042 0.000 2.228 193 K HA -0.065 4.256 4.320 0.001 0.000 0.202 193 K C 1.374 177.932 176.600 -0.069 0.000 1.051 193 K CA 1.651 57.915 56.287 -0.038 0.000 0.960 193 K CB 0.091 32.576 32.500 -0.024 0.000 0.743 193 K HN 0.212 nan 8.250 nan 0.000 0.458 194 T N -1.428 113.041 114.554 -0.141 0.000 2.989 194 T HA 0.231 4.582 4.350 0.001 0.000 0.250 194 T C 1.163 175.757 174.700 -0.176 0.000 0.981 194 T CA 0.334 62.373 62.100 -0.102 0.000 0.980 194 T CB 0.730 69.574 68.868 -0.039 0.000 1.133 194 T HN 0.202 nan 8.240 nan 0.000 0.489 195 A N 1.388 123.996 122.820 -0.353 0.000 2.085 195 A HA 0.225 4.546 4.320 0.001 0.000 0.208 195 A C 2.311 179.602 177.584 -0.487 0.000 1.191 195 A CA 1.112 52.917 52.037 -0.386 0.000 0.799 195 A CB -0.454 18.366 19.000 -0.301 0.000 0.877 195 A HN 0.448 nan 8.150 nan 0.000 0.473 196 S N 0.282 115.529 115.700 -0.755 0.000 2.383 196 S HA -0.177 4.293 4.470 0.001 0.000 0.229 196 S C 1.849 176.417 174.600 -0.053 0.000 1.030 196 S CA 1.525 59.517 58.200 -0.347 0.000 1.002 196 S CB -0.570 62.577 63.200 -0.090 0.000 0.829 196 S HN 0.441 nan 8.310 nan 0.000 0.467 197 L N 1.433 122.601 121.223 -0.091 0.000 2.027 197 L HA 0.195 4.535 4.340 0.001 0.000 0.206 197 L C 2.271 179.100 176.870 -0.067 0.000 1.074 197 L CA 1.529 56.342 54.840 -0.045 0.000 0.745 197 L CB -0.605 41.431 42.059 -0.039 0.000 0.898 197 L HN 0.378 nan 8.230 nan 0.000 0.433 198 I N -0.855 119.640 120.570 -0.124 0.000 2.252 198 I HA -0.255 3.916 4.170 0.001 0.000 0.245 198 I C 2.503 178.552 176.117 -0.112 0.000 1.102 198 I CA 1.217 62.430 61.300 -0.145 0.000 1.385 198 I CB -0.407 37.470 38.000 -0.205 0.000 1.064 198 I HN 0.437 nan 8.210 nan 0.000 0.414 199 S N 1.062 116.670 115.700 -0.154 0.000 2.335 199 S HA -0.210 4.261 4.470 0.001 0.000 0.216 199 S C 1.677 176.330 174.600 0.088 0.000 1.032 199 S CA 1.673 59.729 58.200 -0.241 0.000 1.000 199 S CB -1.150 61.551 63.200 -0.832 0.000 0.928 199 S HN 0.405 nan 8.310 nan 0.000 0.434 200 N N 1.443 120.290 118.700 0.246 0.000 2.247 200 N HA -0.078 4.662 4.740 0.001 0.000 0.189 200 N C 1.860 177.462 175.510 0.153 0.000 1.009 200 N CA 1.305 54.541 53.050 0.309 0.000 0.872 200 N CB -0.309 38.321 38.487 0.239 0.000 0.980 200 N HN 0.391 nan 8.380 nan 0.000 0.436 201 S N -0.652 115.092 115.700 0.073 0.000 2.371 201 S HA -0.056 4.415 4.470 0.001 0.000 0.224 201 S C 2.060 176.679 174.600 0.032 0.000 1.029 201 S CA 0.498 58.713 58.200 0.025 0.000 0.978 201 S CB -0.249 62.937 63.200 -0.023 0.000 0.833 201 S HN 0.497 nan 8.310 nan 0.000 0.466 202 C N 1.326 120.652 119.300 0.043 0.000 2.425 202 C HA -0.022 4.439 4.460 0.001 0.000 0.277 202 C C 2.631 177.674 174.990 0.088 0.000 1.280 202 C CA 0.873 59.922 59.018 0.051 0.000 1.744 202 C CB -0.938 26.843 27.740 0.068 0.000 1.989 202 C HN 0.609 nan 8.230 nan 0.000 0.491 203 K N 1.012 121.508 120.400 0.161 0.000 2.026 203 K HA -0.113 4.208 4.320 0.001 0.000 0.208 203 K C 2.102 178.742 176.600 0.067 0.000 1.048 203 K CA 1.544 57.917 56.287 0.143 0.000 0.929 203 K CB -0.304 32.309 32.500 0.189 0.000 0.713 203 K HN 0.395 nan 8.250 nan 0.000 0.439 204 A N 0.433 123.288 122.820 0.058 0.000 2.024 204 A HA -0.100 4.221 4.320 0.001 0.000 0.220 204 A C 2.083 179.673 177.584 0.009 0.000 1.164 204 A CA 1.477 53.529 52.037 0.024 0.000 0.643 204 A CB -0.379 18.631 19.000 0.017 0.000 0.806 204 A HN 0.194 nan 8.150 nan 0.000 0.451 205 V N -0.808 119.110 119.914 0.008 0.000 2.719 205 V HA -0.091 4.030 4.120 0.001 0.000 0.252 205 V C 2.831 178.920 176.094 -0.008 0.000 1.065 205 V CA 1.449 63.743 62.300 -0.009 0.000 1.086 205 V CB -0.700 31.111 31.823 -0.020 0.000 0.700 205 V HN 0.610 nan 8.190 nan 0.000 0.467 206 A N -0.099 122.723 122.820 0.003 0.000 1.855 206 A HA -0.092 4.229 4.320 0.001 0.000 0.213 206 A C 2.337 179.920 177.584 -0.002 0.000 1.195 206 A CA 1.571 53.608 52.037 0.001 0.000 0.610 206 A CB -0.683 18.326 19.000 0.015 0.000 0.837 206 A HN 0.256 nan 8.150 nan 0.000 0.444 207 V N -0.322 119.593 119.914 0.002 0.000 2.453 207 V HA -0.221 3.900 4.120 0.001 0.000 0.252 207 V C 2.352 178.441 176.094 -0.008 0.000 1.068 207 V CA 1.999 64.296 62.300 -0.004 0.000 1.070 207 V CB -0.582 31.238 31.823 -0.004 0.000 0.664 207 V HN 0.533 nan 8.190 nan 0.000 0.461 208 L N -0.949 120.269 121.223 -0.008 0.000 2.599 208 L HA 0.088 4.429 4.340 0.001 0.000 0.230 208 L C 1.765 178.628 176.870 -0.013 0.000 1.141 208 L CA 1.456 56.290 54.840 -0.011 0.000 0.877 208 L CB -0.086 41.966 42.059 -0.012 0.000 1.009 208 L HN 0.202 nan 8.230 nan 0.000 0.447 209 T N -0.942 113.604 114.554 -0.013 0.000 3.084 209 T HA 0.267 4.617 4.350 0.001 0.000 0.270 209 T C 0.926 175.618 174.700 -0.014 0.000 1.008 209 T CA 0.369 62.459 62.100 -0.015 0.000 0.900 209 T CB 0.069 68.926 68.868 -0.019 0.000 1.084 209 T HN 0.411 nan 8.240 nan 0.000 0.538 210 G N 2.642 111.435 108.800 -0.012 0.000 2.338 210 G HA2 -0.209 3.752 3.960 0.001 0.000 0.296 210 G HA3 -0.209 3.752 3.960 0.001 0.000 0.296 210 G C -0.043 174.850 174.900 -0.011 0.000 1.040 210 G CA -0.027 45.066 45.100 -0.011 0.000 1.004 210 G HN 0.395 nan 8.290 nan 0.000 0.509 211 Q N -0.211 119.583 119.800 -0.011 0.000 2.249 211 Q HA 0.453 4.794 4.340 0.001 0.000 0.226 211 Q C 1.218 177.212 176.000 -0.009 0.000 0.983 211 Q CA -0.050 55.747 55.803 -0.010 0.000 0.930 211 Q CB 0.529 29.261 28.738 -0.009 0.000 1.193 211 Q HN 0.377 nan 8.270 nan 0.000 0.508 212 T N 0.845 115.394 114.554 -0.008 0.000 2.791 212 T HA 0.077 4.428 4.350 0.001 0.000 0.323 212 T C 1.218 175.912 174.700 -0.008 0.000 1.082 212 T CA 0.385 62.480 62.100 -0.008 0.000 1.084 212 T CB 0.399 69.263 68.868 -0.006 0.000 0.992 212 T HN 0.681 nan 8.240 nan 0.000 0.547 213 A N 0.708 123.521 122.820 -0.012 0.000 2.066 213 A HA -0.046 4.275 4.320 0.001 0.000 0.218 213 A C 2.150 179.726 177.584 -0.014 0.000 1.157 213 A CA 1.058 53.085 52.037 -0.017 0.000 0.670 213 A CB -0.433 18.555 19.000 -0.021 0.000 0.804 213 A HN 0.899 nan 8.150 nan 0.000 0.453 214 E N -0.441 119.754 120.200 -0.007 0.000 2.086 214 E HA -0.060 4.291 4.350 0.001 0.000 0.190 214 E C 1.871 178.477 176.600 0.009 0.000 0.975 214 E CA 0.994 57.394 56.400 -0.001 0.000 0.813 214 E CB -0.114 29.586 29.700 0.000 0.000 0.768 214 E HN 0.388 nan 8.360 nan 0.000 0.457 215 V N 1.554 121.472 119.914 0.006 0.000 2.515 215 V HA -0.221 3.900 4.120 0.001 0.000 0.250 215 V C 2.313 178.421 176.094 0.024 0.000 1.058 215 V CA 1.676 63.982 62.300 0.011 0.000 1.064 215 V CB -0.575 31.248 31.823 0.000 0.000 0.675 215 V HN 0.267 nan 8.190 nan 0.000 0.461 216 A N 0.682 123.513 122.820 0.018 0.000 1.933 216 A HA -0.138 4.183 4.320 0.001 0.000 0.218 216 A C 2.325 179.946 177.584 0.062 0.000 1.175 216 A CA 1.963 54.019 52.037 0.031 0.000 0.628 216 A CB -0.636 18.367 19.000 0.006 0.000 0.814 216 A HN 0.663 nan 8.150 nan 0.000 0.444 217 V N -2.530 117.407 119.914 0.040 0.000 2.970 217 V HA -0.018 4.103 4.120 0.001 0.000 0.260 217 V C 1.979 178.171 176.094 0.164 0.000 1.100 217 V CA 1.370 63.712 62.300 0.069 0.000 1.122 217 V CB -0.720 31.108 31.823 0.008 0.000 0.721 217 V HN 0.447 nan 8.190 nan 0.000 0.483 218 L N 0.269 121.561 121.223 0.115 0.000 2.179 218 L HA 0.107 4.448 4.340 0.001 0.000 0.208 218 L C 2.966 179.922 176.870 0.143 0.000 1.096 218 L CA 1.299 56.209 54.840 0.117 0.000 0.779 218 L CB -0.722 41.376 42.059 0.065 0.000 0.922 218 L HN 0.436 nan 8.230 nan 0.000 0.443 219 A N 0.203 123.100 122.820 0.128 0.000 1.877 219 A HA -0.277 4.043 4.320 0.001 0.000 0.216 219 A C 2.140 179.847 177.584 0.205 0.000 1.186 219 A CA 1.395 53.504 52.037 0.119 0.000 0.620 219 A CB -0.875 18.172 19.000 0.078 0.000 0.822 219 A HN 0.358 nan 8.150 nan 0.000 0.443 220 F N 1.083 121.073 119.950 0.067 0.000 2.063 220 F HA -0.248 4.280 4.527 0.001 0.000 0.298 220 F C 2.328 178.182 175.800 0.090 0.000 1.109 220 F CA 2.401 60.446 58.000 0.075 0.000 1.212 220 F CB -0.125 38.909 39.000 0.056 0.000 0.973 220 F HN 0.233 nan 8.300 nan 0.000 0.480 221 E N -0.567 119.779 120.200 0.243 0.000 2.085 221 E HA -0.292 4.059 4.350 0.001 0.000 0.194 221 E C 2.039 178.672 176.600 0.055 0.000 0.994 221 E CA 1.685 58.157 56.400 0.120 0.000 0.801 221 E CB -1.087 28.712 29.700 0.165 0.000 0.743 221 E HN 0.684 nan 8.360 nan 0.000 0.453 222 Y N 0.943 121.235 120.300 -0.013 0.000 2.145 222 Y HA -0.135 4.416 4.550 0.001 0.000 0.286 222 Y C 2.337 178.196 175.900 -0.068 0.000 1.145 222 Y CA 2.089 60.173 58.100 -0.026 0.000 1.148 222 Y CB -0.602 37.841 38.460 -0.028 0.000 0.981 222 Y HN 0.024 nan 8.280 nan 0.000 0.507 223 G N 0.064 108.852 108.800 -0.020 0.000 2.408 223 G HA2 -0.268 3.693 3.960 0.001 0.000 0.217 223 G HA3 -0.268 3.693 3.960 0.001 0.000 0.217 223 G C 1.771 176.520 174.900 -0.251 0.000 1.150 223 G CA 0.770 45.773 45.100 -0.162 0.000 0.776 223 G HN 0.416 nan 8.290 nan 0.000 0.542 224 R N 0.393 120.706 120.500 -0.311 0.000 2.062 224 R HA -0.037 4.304 4.340 0.001 0.000 0.231 224 R C 2.331 178.533 176.300 -0.164 0.000 1.136 224 R CA 1.513 57.468 56.100 -0.241 0.000 0.948 224 R CB -0.335 29.756 30.300 -0.347 0.000 0.845 224 R HN 0.261 nan 8.270 nan 0.000 0.430 225 N N 0.646 119.256 118.700 -0.150 0.000 2.188 225 N HA -0.159 4.582 4.740 0.001 0.000 0.184 225 N C 1.760 177.204 175.510 -0.109 0.000 1.018 225 N CA 0.920 53.914 53.050 -0.093 0.000 0.858 225 N CB -0.141 38.364 38.487 0.031 0.000 0.989 225 N HN 0.175 nan 8.380 nan 0.000 0.426 226 L N 1.400 122.489 121.223 -0.223 0.000 2.093 226 L HA 0.043 4.383 4.340 0.001 0.000 0.208 226 L C 2.157 179.040 176.870 0.022 0.000 1.085 226 L CA 1.424 56.168 54.840 -0.160 0.000 0.755 226 L CB -1.022 40.787 42.059 -0.417 0.000 0.904 226 L HN 0.059 nan 8.230 nan 0.000 0.435 227 G N -0.416 108.353 108.800 -0.051 0.000 2.421 227 G HA2 -0.235 3.726 3.960 0.001 0.000 0.216 227 G HA3 -0.235 3.726 3.960 0.001 0.000 0.216 227 G C 1.578 176.502 174.900 0.040 0.000 1.171 227 G CA 1.070 46.180 45.100 0.016 0.000 0.775 227 G HN 0.423 nan 8.290 nan 0.000 0.543 228 L N 0.752 121.927 121.223 -0.080 0.000 2.042 228 L HA -0.091 4.250 4.340 0.001 0.000 0.210 228 L C 3.434 180.290 176.870 -0.024 0.000 1.076 228 L CA 1.096 55.852 54.840 -0.140 0.000 0.749 228 L CB -0.527 41.252 42.059 -0.466 0.000 0.893 228 L HN 0.309 nan 8.230 nan 0.000 0.432 229 A N -0.057 122.781 122.820 0.030 0.000 1.902 229 A HA -0.276 4.045 4.320 0.001 0.000 0.217 229 A C 2.205 179.848 177.584 0.097 0.000 1.181 229 A CA 1.624 53.728 52.037 0.111 0.000 0.623 229 A CB -0.906 18.174 19.000 0.134 0.000 0.818 229 A HN 0.394 nan 8.150 nan 0.000 0.443 230 F N 0.375 120.323 119.950 -0.003 0.000 2.126 230 F HA -0.242 4.286 4.527 0.001 0.000 0.299 230 F C 2.460 178.241 175.800 -0.032 0.000 1.096 230 F CA 2.366 60.333 58.000 -0.056 0.000 1.255 230 F CB -0.176 38.780 39.000 -0.072 0.000 0.997 230 F HN 0.299 nan 8.300 nan 0.000 0.479 231 Q N 0.629 120.530 119.800 0.169 0.000 2.079 231 Q HA -0.118 4.222 4.340 0.001 0.000 0.200 231 Q C 2.095 178.131 176.000 0.061 0.000 0.974 231 Q CA 1.814 57.682 55.803 0.109 0.000 0.840 231 Q CB -0.556 28.245 28.738 0.104 0.000 0.898 231 Q HN 0.582 nan 8.270 nan 0.000 0.430 232 L N -0.417 120.855 121.223 0.082 0.000 2.093 232 L HA -0.145 4.195 4.340 0.001 0.000 0.208 232 L C 1.928 178.833 176.870 0.058 0.000 1.085 232 L CA 0.498 55.415 54.840 0.129 0.000 0.755 232 L CB -0.340 41.823 42.059 0.174 0.000 0.904 232 L HN 0.282 nan 8.230 nan 0.000 0.435 233 I N -0.526 120.017 120.570 -0.044 0.000 2.439 233 I HA -0.230 3.941 4.170 0.001 0.000 0.251 233 I C 2.094 178.128 176.117 -0.139 0.000 1.139 233 I CA 1.213 62.453 61.300 -0.100 0.000 1.438 233 I CB -1.054 36.836 38.000 -0.183 0.000 1.085 233 I HN 0.246 nan 8.210 nan 0.000 0.427 234 D N 1.278 121.549 120.400 -0.215 0.000 2.078 234 D HA -0.186 4.455 4.640 0.001 0.000 0.193 234 D C 1.719 178.000 176.300 -0.032 0.000 0.990 234 D CA 1.339 55.233 54.000 -0.175 0.000 0.827 234 D CB -0.124 40.581 40.800 -0.159 0.000 0.975 234 D HN 0.210 nan 8.370 nan 0.000 0.451 235 D N 0.138 120.565 120.400 0.045 0.000 2.133 235 D HA -0.161 4.480 4.640 0.001 0.000 0.192 235 D C 2.252 178.668 176.300 0.192 0.000 1.001 235 D CA 0.640 54.718 54.000 0.130 0.000 0.844 235 D CB -0.363 40.560 40.800 0.205 0.000 0.944 235 D HN 0.323 nan 8.370 nan 0.000 0.447 236 I N 0.364 121.027 120.570 0.155 0.000 2.142 236 I HA -0.235 3.936 4.170 0.001 0.000 0.240 236 I C 2.384 178.597 176.117 0.160 0.000 1.078 236 I CA 0.748 62.158 61.300 0.184 0.000 1.343 236 I CB -0.308 37.752 38.000 0.099 0.000 1.046 236 I HN -0.007 nan 8.210 nan 0.000 0.405 237 L N 0.419 121.675 121.223 0.054 0.000 2.261 237 L HA -0.246 4.095 4.340 0.001 0.000 0.216 237 L C 1.969 178.850 176.870 0.019 0.000 1.114 237 L CA 1.194 56.047 54.840 0.022 0.000 0.777 237 L CB -0.745 41.292 42.059 -0.038 0.000 0.910 237 L HN 0.320 nan 8.230 nan 0.000 0.440 238 D N -0.343 120.053 120.400 -0.007 0.000 2.264 238 D HA -0.162 4.479 4.640 0.001 0.000 0.208 238 D C 1.829 178.028 176.300 -0.169 0.000 0.966 238 D CA 1.171 55.101 54.000 -0.117 0.000 0.864 238 D CB 0.158 40.831 40.800 -0.213 0.000 0.933 238 D HN 0.198 nan 8.370 nan 0.000 0.499 239 F N -0.699 119.259 119.950 0.014 0.000 2.437 239 F HA 0.111 4.639 4.527 0.002 0.000 0.288 239 F C 2.593 178.397 175.800 0.007 0.000 1.085 239 F CA 1.218 59.226 58.000 0.014 0.000 1.430 239 F CB -0.296 38.716 39.000 0.020 0.000 1.120 239 F HN -0.004 nan 8.300 nan 0.000 0.556 240 T N -2.730 111.944 114.554 0.201 0.000 3.037 240 T HA 0.473 4.824 4.350 0.001 0.000 0.251 240 T C 1.305 176.040 174.700 0.058 0.000 1.079 240 T CA 0.424 62.588 62.100 0.108 0.000 1.067 240 T CB -0.430 68.486 68.868 0.080 0.000 0.948 240 T HN 0.406 nan 8.240 nan 0.000 0.496 241 G N 1.539 110.364 108.800 0.042 0.000 2.749 241 G HA2 -0.306 3.654 3.960 0.001 0.000 0.242 241 G HA3 -0.306 3.654 3.960 0.001 0.000 0.242 241 G C 0.897 175.803 174.900 0.010 0.000 1.364 241 G CA 0.798 45.907 45.100 0.016 0.000 0.888 241 G HN 0.958 nan 8.290 nan 0.000 0.566 242 T N -2.843 111.713 114.554 0.003 0.000 2.833 242 T HA -0.047 4.304 4.350 0.001 0.000 0.269 242 T C 2.472 177.175 174.700 0.004 0.000 1.054 242 T CA 2.322 64.422 62.100 -0.000 0.000 1.135 242 T CB -0.270 68.597 68.868 -0.002 0.000 0.869 242 T HN 1.510 nan 8.240 nan 0.000 0.466 243 S N 0.805 116.510 115.700 0.008 0.000 2.500 243 S HA 0.238 4.709 4.470 0.001 0.000 0.239 243 S C 1.590 176.196 174.600 0.010 0.000 0.989 243 S CA 0.996 59.201 58.200 0.009 0.000 0.951 243 S CB -1.229 61.978 63.200 0.011 0.000 0.759 243 S HN 1.344 nan 8.310 nan 0.000 0.523 244 A N -0.152 122.676 122.820 0.013 0.000 2.832 244 A HA -0.132 4.189 4.320 0.001 0.000 0.280 244 A C 0.478 178.072 177.584 0.017 0.000 1.464 244 A CA 0.890 52.935 52.037 0.014 0.000 0.804 244 A CB -2.230 16.774 19.000 0.007 0.000 1.020 244 A HN 0.468 nan 8.150 nan 0.000 0.563 245 S N -0.881 114.833 115.700 0.023 0.000 2.519 245 S HA 0.558 5.029 4.470 0.001 0.000 0.309 245 S C -0.181 174.443 174.600 0.040 0.000 1.100 245 S CA -0.458 57.755 58.200 0.023 0.000 1.059 245 S CB 1.333 64.543 63.200 0.016 0.000 1.008 245 S HN 1.311 nan 8.310 nan 0.000 0.478 246 L N 4.383 125.627 121.223 0.035 0.000 2.615 246 L HA 0.435 4.776 4.340 0.001 0.000 0.271 246 L C 1.167 178.075 176.870 0.065 0.000 1.183 246 L CA 1.987 56.859 54.840 0.053 0.000 0.933 246 L CB -0.753 41.313 42.059 0.012 0.000 1.199 246 L HN 0.988 nan 8.230 nan 0.000 0.487 247 G N 3.677 112.543 108.800 0.111 0.000 2.339 247 G HA2 -0.244 3.717 3.960 0.001 0.000 0.209 247 G HA3 -0.244 3.717 3.960 0.001 0.000 0.209 247 G C 1.051 175.988 174.900 0.062 0.000 1.015 247 G CA 0.138 45.291 45.100 0.089 0.000 0.635 247 G HN 0.543 nan 8.290 nan 0.000 0.499 248 K N 1.655 122.084 120.400 0.050 0.000 2.551 248 K HA 0.252 4.573 4.320 0.001 0.000 0.192 248 K C 1.605 178.223 176.600 0.029 0.000 1.027 248 K CA 0.396 56.702 56.287 0.031 0.000 1.059 248 K CB 0.138 32.651 32.500 0.023 0.000 0.831 248 K HN 0.449 nan 8.250 nan 0.000 0.508 249 G N 0.449 109.276 108.800 0.044 0.000 2.621 249 G HA2 -0.032 3.929 3.960 0.001 0.000 0.271 249 G HA3 -0.032 3.929 3.960 0.001 0.000 0.271 249 G C 0.840 175.735 174.900 -0.008 0.000 1.236 249 G CA -0.221 44.892 45.100 0.021 0.000 0.958 249 G HN 0.176 nan 8.290 nan 0.000 0.512 250 S N -1.128 114.554 115.700 -0.031 0.000 2.436 250 S HA -0.027 4.444 4.470 0.001 0.000 0.228 250 S C 1.597 176.166 174.600 -0.051 0.000 1.014 250 S CA 0.955 59.137 58.200 -0.030 0.000 0.950 250 S CB -0.477 62.708 63.200 -0.025 0.000 0.784 250 S HN 1.002 nan 8.310 nan 0.000 0.504 251 L N 1.201 122.352 121.223 -0.121 0.000 4.232 251 L HA -0.240 4.100 4.340 0.001 0.000 0.415 251 L C 1.682 178.479 176.870 -0.122 0.000 1.168 251 L CA 0.423 55.147 54.840 -0.193 0.000 0.966 251 L CB -2.918 39.083 42.059 -0.097 0.000 2.052 251 L HN 0.601 nan 8.230 nan 0.000 0.887 252 S N -1.961 113.704 115.700 -0.058 0.000 2.402 252 S HA -0.132 4.338 4.470 0.001 0.000 0.229 252 S C 1.313 175.990 174.600 0.128 0.000 1.021 252 S CA 1.114 59.367 58.200 0.088 0.000 0.974 252 S CB 0.022 63.250 63.200 0.047 0.000 0.800 252 S HN 0.526 nan 8.310 nan 0.000 0.484 253 D N 1.880 122.251 120.400 -0.048 0.000 2.075 253 D HA 0.001 4.642 4.640 0.001 0.000 0.196 253 D C 1.917 178.224 176.300 0.011 0.000 0.985 253 D CA 1.146 55.134 54.000 -0.019 0.000 0.834 253 D CB -0.534 40.214 40.800 -0.087 0.000 0.987 253 D HN 0.425 nan 8.370 nan 0.000 0.452 254 I N 0.736 121.246 120.570 -0.101 0.000 2.286 254 I HA -0.252 3.918 4.170 0.001 0.000 0.248 254 I C 2.326 178.449 176.117 0.009 0.000 1.115 254 I CA 1.069 62.371 61.300 0.005 0.000 1.392 254 I CB 0.125 38.160 38.000 0.058 0.000 1.065 254 I HN -0.111 nan 8.210 nan 0.000 0.418 255 R N -0.529 119.951 120.500 -0.033 0.000 2.159 255 R HA -0.187 4.154 4.340 0.001 0.000 0.237 255 R C 0.917 177.059 176.300 -0.263 0.000 1.131 255 R CA 1.380 57.397 56.100 -0.139 0.000 0.982 255 R CB -0.338 29.847 30.300 -0.193 0.000 0.868 255 R HN 0.529 nan 8.270 nan 0.000 0.453 256 H N -1.616 117.454 119.070 -0.001 0.000 2.487 256 H HA 0.254 4.811 4.556 0.001 0.000 0.290 256 H C 0.751 176.097 175.328 0.029 0.000 1.081 256 H CA 0.397 56.452 56.048 0.012 0.000 1.116 256 H CB 0.896 30.663 29.762 0.008 0.000 1.560 256 H HN 0.349 nan 8.280 nan 0.000 0.548 257 G N 0.546 109.409 108.800 0.106 0.000 2.160 257 G HA2 -0.284 3.677 3.960 0.001 0.000 0.251 257 G HA3 -0.284 3.677 3.960 0.001 0.000 0.251 257 G C -0.089 174.885 174.900 0.124 0.000 1.008 257 G CA 0.397 45.562 45.100 0.108 0.000 0.724 257 G HN 0.294 nan 8.290 nan 0.000 0.514 258 V N 2.359 122.350 119.914 0.128 0.000 2.320 258 V HA 0.354 4.474 4.120 0.001 0.000 0.265 258 V C 0.692 176.865 176.094 0.133 0.000 1.048 258 V CA -0.955 61.421 62.300 0.127 0.000 0.865 258 V CB 1.170 33.060 31.823 0.110 0.000 1.043 258 V HN 0.266 nan 8.190 nan 0.000 0.474 259 I N 5.754 126.415 120.570 0.152 0.000 2.396 259 I HA 0.295 4.466 4.170 0.001 0.000 0.289 259 I C 0.868 177.000 176.117 0.026 0.000 1.056 259 I CA 0.633 62.016 61.300 0.140 0.000 1.365 259 I CB 1.378 39.515 38.000 0.228 0.000 1.407 259 I HN 0.738 nan 8.210 nan 0.000 0.509 260 T N 2.482 117.026 114.554 -0.016 0.000 2.905 260 T HA 0.643 4.994 4.350 0.001 0.000 0.283 260 T C 1.257 175.743 174.700 -0.355 0.000 1.031 260 T CA -0.145 61.818 62.100 -0.229 0.000 1.002 260 T CB 1.667 70.591 68.868 0.092 0.000 1.200 260 T HN 0.477 nan 8.240 nan 0.000 0.560 261 A N 0.859 123.403 122.820 -0.460 0.000 1.894 261 A HA -0.044 4.277 4.320 0.001 0.000 0.220 261 A C -0.279 177.289 177.584 -0.026 0.000 1.237 261 A CA 2.220 54.095 52.037 -0.270 0.000 0.660 261 A CB -2.327 16.726 19.000 0.088 0.000 0.835 261 A HN 0.760 nan 8.150 nan 0.000 0.461 262 P HA -0.149 nan 4.420 nan 0.000 0.215 262 P C 1.402 178.699 177.300 -0.005 0.000 1.153 262 P CA 1.090 64.240 63.100 0.084 0.000 0.853 262 P CB -0.093 31.556 31.700 -0.085 0.000 0.788 263 I N -1.425 119.119 120.570 -0.043 0.000 2.315 263 I HA -0.157 4.014 4.170 0.001 0.000 0.248 263 I C 2.303 178.384 176.117 -0.060 0.000 1.117 263 I CA 1.384 62.660 61.300 -0.041 0.000 1.404 263 I CB -1.346 36.672 38.000 0.030 0.000 1.071 263 I HN -0.005 nan 8.210 nan 0.000 0.419 264 L N -0.393 120.751 121.223 -0.131 0.000 2.042 264 L HA -0.230 4.111 4.340 0.001 0.000 0.210 264 L C 2.580 179.357 176.870 -0.156 0.000 1.076 264 L CA 1.467 56.189 54.840 -0.196 0.000 0.749 264 L CB -0.618 41.227 42.059 -0.357 0.000 0.893 264 L HN 0.083 nan 8.230 nan 0.000 0.432 265 F N -0.162 119.761 119.950 -0.046 0.000 2.206 265 F HA -0.102 4.425 4.527 0.001 0.000 0.298 265 F C 2.563 178.338 175.800 -0.042 0.000 1.090 265 F CA 0.961 58.940 58.000 -0.035 0.000 1.323 265 F CB -0.836 38.146 39.000 -0.030 0.000 1.028 265 F HN -0.012 nan 8.300 nan 0.000 0.492 266 A N -0.331 122.579 122.820 0.149 0.000 1.930 266 A HA -0.194 4.127 4.320 0.001 0.000 0.217 266 A C 2.249 179.884 177.584 0.084 0.000 1.175 266 A CA 1.461 53.572 52.037 0.123 0.000 0.627 266 A CB -0.755 18.314 19.000 0.116 0.000 0.815 266 A HN 0.337 nan 8.150 nan 0.000 0.443 267 M N -0.719 118.885 119.600 0.007 0.000 2.213 267 M HA -0.186 4.295 4.480 0.001 0.000 0.263 267 M C 1.935 178.210 176.300 -0.041 0.000 1.062 267 M CA 1.461 56.730 55.300 -0.052 0.000 1.105 267 M CB -0.391 32.123 32.600 -0.143 0.000 1.385 267 M HN 0.509 nan 8.290 nan 0.000 0.417 268 E N 0.428 120.619 120.200 -0.014 0.000 2.085 268 E HA -0.240 4.111 4.350 0.001 0.000 0.194 268 E C 1.501 178.048 176.600 -0.089 0.000 0.994 268 E CA 1.541 57.928 56.400 -0.021 0.000 0.801 268 E CB -0.129 29.595 29.700 0.040 0.000 0.743 268 E HN 0.647 nan 8.360 nan 0.000 0.453 269 E N -0.598 119.507 120.200 -0.159 0.000 2.465 269 E HA 0.019 4.370 4.350 0.001 0.000 0.195 269 E C -0.550 175.657 176.600 -0.655 0.000 1.028 269 E CA -0.111 56.060 56.400 -0.382 0.000 0.899 269 E CB 0.354 29.783 29.700 -0.452 0.000 1.032 269 E HN 0.028 nan 8.360 nan 0.000 0.468 270 F N 1.203 121.080 119.950 -0.122 0.000 3.167 270 F HA 0.280 4.809 4.527 0.002 0.000 0.389 270 F C -2.131 173.520 175.800 -0.249 0.000 1.233 270 F CA -2.427 55.441 58.000 -0.220 0.000 1.238 270 F CB 1.969 40.772 39.000 -0.329 0.000 1.971 270 F HN -0.126 nan 8.300 nan 0.000 0.651 271 P HA -0.166 nan 4.420 nan 0.000 0.231 271 P C 0.552 177.788 177.300 -0.107 0.000 1.158 271 P CA 1.230 64.287 63.100 -0.071 0.000 0.763 271 P CB 0.245 31.916 31.700 -0.049 0.000 0.805 272 Q N -1.109 118.595 119.800 -0.161 0.000 2.331 272 Q HA -0.021 4.320 4.340 0.001 0.000 0.203 272 Q C 2.066 177.911 176.000 -0.258 0.000 0.944 272 Q CA 0.235 55.909 55.803 -0.214 0.000 0.892 272 Q CB -0.668 27.882 28.738 -0.313 0.000 0.983 272 Q HN 0.144 nan 8.270 nan 0.000 0.482 273 L N 1.898 122.928 121.223 -0.322 0.000 2.046 273 L HA -0.160 4.181 4.340 0.001 0.000 0.208 273 L C 2.452 179.218 176.870 -0.174 0.000 1.077 273 L CA 1.805 56.504 54.840 -0.234 0.000 0.747 273 L CB -0.625 41.323 42.059 -0.184 0.000 0.896 273 L HN 0.156 nan 8.230 nan 0.000 0.432 274 R N -0.616 119.745 120.500 -0.233 0.000 2.113 274 R HA -0.269 4.072 4.340 0.001 0.000 0.244 274 R C 2.214 178.439 176.300 -0.124 0.000 1.142 274 R CA 2.146 58.058 56.100 -0.313 0.000 0.953 274 R CB -0.224 29.898 30.300 -0.295 0.000 0.860 274 R HN 0.396 nan 8.270 nan 0.000 0.438 275 E N -0.489 119.676 120.200 -0.058 0.000 2.152 275 E HA -0.079 4.272 4.350 0.001 0.000 0.192 275 E C 1.839 178.447 176.600 0.013 0.000 0.983 275 E CA 0.848 57.249 56.400 0.001 0.000 0.818 275 E CB 0.166 29.869 29.700 0.004 0.000 0.758 275 E HN 0.193 nan 8.360 nan 0.000 0.467 276 V N -0.374 119.542 119.914 0.003 0.000 2.295 276 V HA -0.230 3.890 4.120 0.001 0.000 0.246 276 V C 2.200 178.316 176.094 0.037 0.000 1.049 276 V CA 1.532 63.852 62.300 0.034 0.000 1.024 276 V CB -0.388 31.477 31.823 0.071 0.000 0.648 276 V HN 0.173 nan 8.190 nan 0.000 0.447 277 V N 1.212 121.139 119.914 0.022 0.000 2.626 277 V HA -0.238 3.883 4.120 0.001 0.000 0.252 277 V C 2.240 178.386 176.094 0.087 0.000 1.067 277 V CA 2.149 64.478 62.300 0.049 0.000 1.081 277 V CB -0.737 31.092 31.823 0.011 0.000 0.686 277 V HN 0.816 nan 8.190 nan 0.000 0.468 278 D N -0.295 120.161 120.400 0.093 0.000 2.312 278 D HA -0.184 4.457 4.640 0.001 0.000 0.211 278 D C 1.855 178.196 176.300 0.069 0.000 0.964 278 D CA 1.003 55.070 54.000 0.112 0.000 0.877 278 D CB -0.051 40.824 40.800 0.125 0.000 0.924 278 D HN 0.465 nan 8.370 nan 0.000 0.515 279 Q N -0.419 119.412 119.800 0.051 0.000 2.189 279 Q HA 0.208 4.549 4.340 0.001 0.000 0.221 279 Q C 0.878 176.895 176.000 0.028 0.000 0.848 279 Q CA -0.225 55.599 55.803 0.035 0.000 1.007 279 Q CB 1.058 29.813 28.738 0.028 0.000 1.116 279 Q HN 0.136 nan 8.270 nan 0.000 0.481 280 V N 0.476 120.411 119.914 0.036 0.000 3.488 280 V HA -0.133 3.988 4.120 0.001 0.000 0.273 280 V C 0.728 176.823 176.094 0.001 0.000 1.209 280 V CA 1.629 63.944 62.300 0.025 0.000 1.179 280 V CB -0.061 31.787 31.823 0.042 0.000 0.842 280 V HN 0.401 nan 8.190 nan 0.000 0.515 281 E N -1.794 118.408 120.200 0.002 0.000 2.606 281 E HA 0.127 4.478 4.350 0.001 0.000 0.224 281 E C 1.637 178.232 176.600 -0.009 0.000 0.930 281 E CA -0.296 56.096 56.400 -0.015 0.000 1.125 281 E CB 0.363 30.058 29.700 -0.009 0.000 1.123 281 E HN 0.291 nan 8.360 nan 0.000 0.522 282 K N 0.696 121.096 120.400 0.000 0.000 2.243 282 K HA 0.050 4.371 4.320 0.001 0.000 0.201 282 K C 0.100 176.698 176.600 -0.003 0.000 1.051 282 K CA 0.762 57.050 56.287 0.001 0.000 0.970 282 K CB 0.488 32.992 32.500 0.007 0.000 0.755 282 K HN 0.010 nan 8.250 nan 0.000 0.465 283 D N -0.854 119.543 120.400 -0.005 0.000 2.688 283 D HA 0.115 4.756 4.640 0.001 0.000 0.210 283 D C -2.411 173.883 176.300 -0.011 0.000 1.333 283 D CA -1.486 52.509 54.000 -0.008 0.000 0.920 283 D CB 2.032 42.829 40.800 -0.004 0.000 1.554 283 D HN -0.273 nan 8.370 nan 0.000 0.579 284 P HA -0.125 nan 4.420 nan 0.000 0.217 284 P C 1.123 178.415 177.300 -0.014 0.000 1.151 284 P CA 1.034 64.122 63.100 -0.021 0.000 0.849 284 P CB 0.242 31.928 31.700 -0.023 0.000 0.787 285 R N -1.059 119.433 120.500 -0.013 0.000 2.303 285 R HA -0.075 4.266 4.340 0.001 0.000 0.225 285 R C 1.787 178.080 176.300 -0.013 0.000 1.114 285 R CA 0.714 56.805 56.100 -0.016 0.000 1.007 285 R CB -0.654 29.635 30.300 -0.018 0.000 0.861 285 R HN 0.285 nan 8.270 nan 0.000 0.471 286 N N 0.056 118.755 118.700 -0.002 0.000 2.270 286 N HA -0.083 4.658 4.740 0.001 0.000 0.181 286 N C 1.709 177.231 175.510 0.019 0.000 1.016 286 N CA 0.837 53.893 53.050 0.010 0.000 0.870 286 N CB 0.098 38.596 38.487 0.018 0.000 0.979 286 N HN 0.025 nan 8.380 nan 0.000 0.431 287 V N 1.992 121.917 119.914 0.017 0.000 2.295 287 V HA -0.201 3.919 4.120 0.001 0.000 0.246 287 V C 1.696 177.807 176.094 0.028 0.000 1.049 287 V CA 1.595 63.917 62.300 0.036 0.000 1.024 287 V CB -0.450 31.386 31.823 0.022 0.000 0.648 287 V HN 0.183 nan 8.190 nan 0.000 0.447 288 D N 0.241 120.641 120.400 0.000 0.000 2.092 288 D HA -0.175 4.465 4.640 0.001 0.000 0.193 288 D C 2.075 178.341 176.300 -0.057 0.000 0.994 288 D CA 1.604 55.591 54.000 -0.022 0.000 0.828 288 D CB -0.324 40.455 40.800 -0.035 0.000 0.963 288 D HN 0.395 nan 8.370 nan 0.000 0.450 289 I N 1.293 121.822 120.570 -0.068 0.000 2.163 289 I HA -0.293 3.878 4.170 0.001 0.000 0.243 289 I C 2.531 178.573 176.117 -0.125 0.000 1.085 289 I CA 1.189 62.407 61.300 -0.137 0.000 1.347 289 I CB -0.259 37.695 38.000 -0.076 0.000 1.044 289 I HN -0.065 nan 8.210 nan 0.000 0.408 290 A N 0.948 123.771 122.820 0.006 0.000 1.908 290 A HA -0.178 4.143 4.320 0.001 0.000 0.218 290 A C 2.273 179.871 177.584 0.024 0.000 1.181 290 A CA 1.501 53.583 52.037 0.075 0.000 0.627 290 A CB -0.913 18.145 19.000 0.097 0.000 0.818 290 A HN 0.427 nan 8.150 nan 0.000 0.445 291 L N -0.703 120.523 121.223 0.004 0.000 2.201 291 L HA -0.186 4.155 4.340 0.001 0.000 0.212 291 L C 2.442 179.260 176.870 -0.086 0.000 1.105 291 L CA 1.386 56.216 54.840 -0.016 0.000 0.775 291 L CB -0.658 41.421 42.059 0.033 0.000 0.913 291 L HN 0.506 nan 8.230 nan 0.000 0.440 292 E N -0.640 119.459 120.200 -0.168 0.000 2.072 292 E HA -0.186 4.165 4.350 0.001 0.000 0.190 292 E C 2.096 178.524 176.600 -0.287 0.000 0.982 292 E CA 1.049 57.298 56.400 -0.251 0.000 0.803 292 E CB -0.122 29.358 29.700 -0.366 0.000 0.755 292 E HN 0.409 nan 8.360 nan 0.000 0.453 293 Y N 0.773 120.925 120.300 -0.247 0.000 2.200 293 Y HA -0.174 4.377 4.550 0.002 0.000 0.290 293 Y C 2.250 178.049 175.900 -0.170 0.000 1.137 293 Y CA 0.610 58.456 58.100 -0.424 0.000 1.163 293 Y CB -0.572 37.604 38.460 -0.474 0.000 0.988 293 Y HN 0.066 nan 8.280 nan 0.000 0.518 294 L N 0.086 121.326 121.223 0.028 0.000 2.012 294 L HA -0.126 4.215 4.340 0.001 0.000 0.210 294 L C 2.404 179.269 176.870 -0.008 0.000 1.073 294 L CA 2.301 57.129 54.840 -0.020 0.000 0.748 294 L CB -1.310 40.633 42.059 -0.194 0.000 0.891 294 L HN 0.217 nan 8.230 nan 0.000 0.431 295 G N -1.291 107.488 108.800 -0.034 0.000 2.470 295 G HA2 -0.243 3.718 3.960 0.001 0.000 0.220 295 G HA3 -0.243 3.718 3.960 0.001 0.000 0.220 295 G C 1.649 176.566 174.900 0.029 0.000 1.121 295 G CA 0.713 45.801 45.100 -0.020 0.000 0.766 295 G HN 0.444 nan 8.290 nan 0.000 0.553 296 K N 0.363 120.816 120.400 0.087 0.000 2.379 296 K HA 0.121 4.442 4.320 0.001 0.000 0.194 296 K C 1.498 178.280 176.600 0.303 0.000 1.031 296 K CA 0.349 56.751 56.287 0.191 0.000 1.037 296 K CB 0.349 32.995 32.500 0.243 0.000 0.824 296 K HN 0.420 nan 8.250 nan 0.000 0.516 297 S N 0.315 116.197 115.700 0.303 0.000 2.694 297 S HA 0.261 4.732 4.470 0.001 0.000 0.278 297 S C 0.403 175.036 174.600 0.054 0.000 1.152 297 S CA -0.712 57.607 58.200 0.198 0.000 1.010 297 S CB 1.084 64.429 63.200 0.242 0.000 1.104 297 S HN -0.028 nan 8.310 nan 0.000 0.547 298 K N -0.182 120.215 120.400 -0.005 0.000 2.593 298 K HA 0.276 4.597 4.320 0.001 0.000 0.208 298 K C 1.515 178.064 176.600 -0.085 0.000 1.051 298 K CA 0.010 56.263 56.287 -0.057 0.000 1.111 298 K CB 0.008 32.453 32.500 -0.092 0.000 0.849 298 K HN 0.735 nan 8.250 nan 0.000 0.479 299 G N 1.733 110.520 108.800 -0.021 0.000 2.433 299 G HA2 -0.202 3.759 3.960 0.001 0.000 0.216 299 G HA3 -0.202 3.759 3.960 0.001 0.000 0.216 299 G C 1.363 176.255 174.900 -0.014 0.000 1.186 299 G CA 0.464 45.579 45.100 0.024 0.000 0.779 299 G HN 0.118 nan 8.290 nan 0.000 0.543 300 I N 0.884 121.422 120.570 -0.053 0.000 2.163 300 I HA -0.182 3.989 4.170 0.001 0.000 0.243 300 I C 2.915 179.005 176.117 -0.044 0.000 1.085 300 I CA 1.357 62.633 61.300 -0.039 0.000 1.347 300 I CB -1.108 36.861 38.000 -0.052 0.000 1.044 300 I HN 0.197 nan 8.210 nan 0.000 0.408 301 Q N 0.424 120.178 119.800 -0.077 0.000 2.061 301 Q HA -0.158 4.183 4.340 0.001 0.000 0.204 301 Q C 2.384 178.285 176.000 -0.166 0.000 0.984 301 Q CA 1.626 57.370 55.803 -0.099 0.000 0.846 301 Q CB -0.352 28.328 28.738 -0.097 0.000 0.902 301 Q HN 0.401 nan 8.270 nan 0.000 0.421 302 R N -0.291 120.030 120.500 -0.299 0.000 2.096 302 R HA -0.031 4.310 4.340 0.001 0.000 0.235 302 R C 2.163 178.164 176.300 -0.499 0.000 1.127 302 R CA 1.116 56.859 56.100 -0.595 0.000 0.968 302 R CB -0.396 29.208 30.300 -1.160 0.000 0.861 302 R HN 0.263 nan 8.270 nan 0.000 0.440 303 A N 0.918 123.632 122.820 -0.176 0.000 1.930 303 A HA -0.141 4.179 4.320 0.001 0.000 0.217 303 A C 2.105 179.742 177.584 0.088 0.000 1.175 303 A CA 1.036 53.178 52.037 0.175 0.000 0.627 303 A CB -0.337 18.827 19.000 0.274 0.000 0.815 303 A HN 0.183 nan 8.150 nan 0.000 0.443 304 R N -0.222 120.286 120.500 0.013 0.000 2.115 304 R HA -0.080 4.261 4.340 0.001 0.000 0.226 304 R C 1.823 178.123 176.300 -0.002 0.000 1.100 304 R CA 1.398 57.507 56.100 0.014 0.000 0.980 304 R CB -0.150 30.147 30.300 -0.005 0.000 0.875 304 R HN 0.668 nan 8.270 nan 0.000 0.445 305 E N 0.232 120.404 120.200 -0.048 0.000 2.208 305 E HA -0.182 4.169 4.350 0.001 0.000 0.193 305 E C 1.752 178.339 176.600 -0.022 0.000 0.988 305 E CA 0.652 57.022 56.400 -0.050 0.000 0.828 305 E CB 0.020 29.665 29.700 -0.093 0.000 0.763 305 E HN 0.161 nan 8.360 nan 0.000 0.478 306 L N 0.778 122.008 121.223 0.013 0.000 2.109 306 L HA -0.020 4.321 4.340 0.001 0.000 0.207 306 L C 2.124 179.075 176.870 0.136 0.000 1.086 306 L CA 1.578 56.468 54.840 0.084 0.000 0.760 306 L CB -0.491 41.711 42.059 0.237 0.000 0.910 306 L HN 0.017 nan 8.230 nan 0.000 0.437 307 A N -0.726 122.182 122.820 0.146 0.000 1.873 307 A HA -0.224 4.097 4.320 0.001 0.000 0.215 307 A C 2.295 179.955 177.584 0.126 0.000 1.186 307 A CA 2.028 54.163 52.037 0.164 0.000 0.616 307 A CB -0.532 18.533 19.000 0.108 0.000 0.823 307 A HN 0.480 nan 8.150 nan 0.000 0.442 308 M N -1.042 118.598 119.600 0.067 0.000 2.149 308 M HA -0.199 4.282 4.480 0.001 0.000 0.261 308 M C 2.196 178.515 176.300 0.032 0.000 1.064 308 M CA 1.994 57.323 55.300 0.048 0.000 1.102 308 M CB -0.327 32.284 32.600 0.018 0.000 1.369 308 M HN 0.641 nan 8.290 nan 0.000 0.408 309 E N -0.425 119.764 120.200 -0.018 0.000 2.051 309 E HA -0.235 4.115 4.350 0.001 0.000 0.192 309 E C 1.951 178.497 176.600 -0.091 0.000 0.991 309 E CA 1.236 57.585 56.400 -0.085 0.000 0.799 309 E CB 0.058 29.654 29.700 -0.174 0.000 0.748 309 E HN 0.542 nan 8.360 nan 0.000 0.449 310 H N -0.468 118.626 119.070 0.039 0.000 2.357 310 H HA -0.027 4.529 4.556 0.001 0.000 0.301 310 H C 2.006 177.346 175.328 0.019 0.000 1.082 310 H CA 1.383 57.448 56.048 0.028 0.000 1.342 310 H CB -0.336 29.446 29.762 0.034 0.000 1.389 310 H HN 0.295 nan 8.280 nan 0.000 0.511 311 A N 0.853 123.765 122.820 0.153 0.000 2.019 311 A HA -0.182 4.139 4.320 0.001 0.000 0.219 311 A C 2.287 179.927 177.584 0.092 0.000 1.164 311 A CA 1.520 53.619 52.037 0.103 0.000 0.644 311 A CB -0.626 18.448 19.000 0.124 0.000 0.805 311 A HN 0.513 nan 8.150 nan 0.000 0.449 312 N N -0.356 118.396 118.700 0.088 0.000 2.135 312 N HA -0.041 4.700 4.740 0.001 0.000 0.186 312 N C 1.571 177.122 175.510 0.069 0.000 1.027 312 N CA 1.072 54.170 53.050 0.079 0.000 0.849 312 N CB -0.205 38.315 38.487 0.054 0.000 1.002 312 N HN 0.440 nan 8.380 nan 0.000 0.425 313 L N 0.798 122.058 121.223 0.062 0.000 2.187 313 L HA -0.165 4.176 4.340 0.001 0.000 0.213 313 L C 2.446 179.365 176.870 0.082 0.000 1.100 313 L CA 0.690 55.571 54.840 0.067 0.000 0.765 313 L CB -0.418 41.688 42.059 0.079 0.000 0.904 313 L HN 0.226 nan 8.230 nan 0.000 0.437 314 A N 0.082 122.943 122.820 0.068 0.000 1.840 314 A HA -0.094 4.227 4.320 0.001 0.000 0.214 314 A C 2.587 180.295 177.584 0.206 0.000 1.198 314 A CA 1.427 53.508 52.037 0.072 0.000 0.608 314 A CB -0.814 18.078 19.000 -0.179 0.000 0.839 314 A HN 0.342 nan 8.150 nan 0.000 0.443 315 A N 0.027 122.933 122.820 0.144 0.000 1.917 315 A HA 0.020 4.341 4.320 0.001 0.000 0.219 315 A C 2.494 180.136 177.584 0.096 0.000 1.182 315 A CA 2.542 54.650 52.037 0.119 0.000 0.633 315 A CB -1.105 17.934 19.000 0.065 0.000 0.819 315 A HN 1.156 nan 8.150 nan 0.000 0.448 316 A N -0.336 122.536 122.820 0.087 0.000 1.902 316 A HA 0.141 4.462 4.320 0.001 0.000 0.217 316 A C 2.515 180.142 177.584 0.072 0.000 1.181 316 A CA 2.178 54.255 52.037 0.067 0.000 0.623 316 A CB -1.022 18.013 19.000 0.059 0.000 0.818 316 A HN 1.149 nan 8.150 nan 0.000 0.443 317 A N -0.004 122.877 122.820 0.103 0.000 1.933 317 A HA -0.067 4.254 4.320 0.001 0.000 0.218 317 A C 1.961 179.584 177.584 0.066 0.000 1.175 317 A CA 1.608 53.705 52.037 0.100 0.000 0.628 317 A CB -0.487 18.602 19.000 0.148 0.000 0.814 317 A HN 0.414 nan 8.150 nan 0.000 0.444 318 I N 0.156 120.765 120.570 0.064 0.000 2.286 318 I HA -0.181 3.990 4.170 0.001 0.000 0.248 318 I C 2.531 178.642 176.117 -0.011 0.000 1.115 318 I CA 1.499 62.787 61.300 -0.020 0.000 1.392 318 I CB -1.951 36.013 38.000 -0.061 0.000 1.065 318 I HN 0.354 nan 8.210 nan 0.000 0.418 319 G N -0.413 108.394 108.800 0.012 0.000 2.625 319 G HA2 -0.109 3.852 3.960 0.001 0.000 0.214 319 G HA3 -0.109 3.852 3.960 0.001 0.000 0.214 319 G C 1.517 176.423 174.900 0.010 0.000 1.132 319 G CA 0.465 45.570 45.100 0.009 0.000 0.782 319 G HN 0.402 nan 8.290 nan 0.000 0.538 320 S N -0.269 115.439 115.700 0.014 0.000 2.540 320 S HA 0.320 4.790 4.470 0.001 0.000 0.218 320 S C 0.785 175.388 174.600 0.006 0.000 0.977 320 S CA -0.516 57.693 58.200 0.014 0.000 0.918 320 S CB 0.178 63.393 63.200 0.025 0.000 0.806 320 S HN 0.210 nan 8.310 nan 0.000 0.496 321 L N 2.629 123.850 121.223 -0.004 0.000 2.439 321 L HA 0.244 4.585 4.340 0.001 0.000 0.269 321 L C -2.151 174.712 176.870 -0.012 0.000 1.179 321 L CA -1.918 52.914 54.840 -0.013 0.000 0.828 321 L CB -0.290 41.751 42.059 -0.030 0.000 1.106 321 L HN -0.052 nan 8.230 nan 0.000 0.467 322 P HA -0.059 nan 4.420 nan 0.000 0.264 322 P C -0.576 176.716 177.300 -0.013 0.000 1.179 322 P CA 0.072 63.165 63.100 -0.011 0.000 0.763 322 P CB 0.270 31.963 31.700 -0.012 0.000 0.806 323 E N 0.784 120.977 120.200 -0.011 0.000 2.425 323 E HA 0.225 4.576 4.350 0.001 0.000 0.258 323 E C 0.245 176.837 176.600 -0.014 0.000 1.151 323 E CA 0.486 56.879 56.400 -0.011 0.000 0.958 323 E CB 0.278 29.973 29.700 -0.008 0.000 0.968 323 E HN 0.330 nan 8.360 nan 0.000 0.451 324 T N -0.388 114.157 114.554 -0.015 0.000 2.885 324 T HA 0.241 4.592 4.350 0.001 0.000 0.322 324 T C -0.995 173.696 174.700 -0.014 0.000 1.387 324 T CA -0.648 61.443 62.100 -0.016 0.000 1.041 324 T CB 1.012 69.868 68.868 -0.021 0.000 1.287 324 T HN 0.229 nan 8.240 nan 0.000 0.491 325 D N 1.278 121.670 120.400 -0.013 0.000 2.398 325 D HA 0.214 4.855 4.640 0.001 0.000 0.210 325 D C 0.231 176.523 176.300 -0.012 0.000 1.094 325 D CA -0.129 53.864 54.000 -0.011 0.000 0.839 325 D CB 0.292 41.086 40.800 -0.009 0.000 0.963 325 D HN 0.310 nan 8.370 nan 0.000 0.506 326 N N 1.687 120.378 118.700 -0.015 0.000 2.399 326 N HA -0.048 4.693 4.740 0.001 0.000 0.259 326 N C 0.831 176.330 175.510 -0.018 0.000 1.160 326 N CA 0.215 53.255 53.050 -0.016 0.000 0.946 326 N CB 0.802 39.278 38.487 -0.019 0.000 1.156 326 N HN -0.014 nan 8.380 nan 0.000 0.489 327 E N 1.943 122.134 120.200 -0.015 0.000 2.331 327 E HA -0.147 4.204 4.350 0.001 0.000 0.199 327 E C 0.312 176.901 176.600 -0.018 0.000 1.008 327 E CA 0.898 57.289 56.400 -0.015 0.000 0.843 327 E CB 0.308 30.002 29.700 -0.011 0.000 0.761 327 E HN 0.634 nan 8.360 nan 0.000 0.507 328 D N -0.525 119.863 120.400 -0.020 0.000 2.301 328 D HA -0.022 4.618 4.640 0.001 0.000 0.206 328 D C 1.934 178.214 176.300 -0.033 0.000 0.979 328 D CA 0.234 54.219 54.000 -0.024 0.000 0.874 328 D CB 0.555 41.342 40.800 -0.021 0.000 0.968 328 D HN 0.024 nan 8.370 nan 0.000 0.510 329 V N 1.628 121.522 119.914 -0.033 0.000 2.323 329 V HA -0.205 3.916 4.120 0.001 0.000 0.244 329 V C 2.367 178.433 176.094 -0.047 0.000 1.041 329 V CA 1.376 63.651 62.300 -0.042 0.000 1.025 329 V CB -0.273 31.527 31.823 -0.038 0.000 0.656 329 V HN 0.093 nan 8.190 nan 0.000 0.451 330 K N -0.059 120.319 120.400 -0.037 0.000 2.034 330 K HA -0.283 4.038 4.320 0.001 0.000 0.214 330 K C 2.399 178.974 176.600 -0.042 0.000 1.051 330 K CA 2.083 58.348 56.287 -0.036 0.000 0.931 330 K CB -0.348 32.137 32.500 -0.025 0.000 0.715 330 K HN 0.250 nan 8.250 nan 0.000 0.446 331 R N 0.603 121.081 120.500 -0.037 0.000 2.105 331 R HA -0.126 4.215 4.340 0.001 0.000 0.239 331 R C 2.439 178.707 176.300 -0.054 0.000 1.135 331 R CA 1.574 57.651 56.100 -0.037 0.000 0.967 331 R CB -0.088 30.195 30.300 -0.028 0.000 0.861 331 R HN 0.103 nan 8.270 nan 0.000 0.442 332 S N -0.013 115.649 115.700 -0.064 0.000 2.343 332 S HA -0.103 4.368 4.470 0.001 0.000 0.219 332 S C 1.734 176.267 174.600 -0.111 0.000 1.033 332 S CA 1.180 59.328 58.200 -0.088 0.000 1.014 332 S CB -0.101 63.044 63.200 -0.091 0.000 0.915 332 S HN 0.369 nan 8.310 nan 0.000 0.435 333 R N 0.558 120.993 120.500 -0.108 0.000 2.133 333 R HA -0.110 4.231 4.340 0.001 0.000 0.247 333 R C 2.533 178.769 176.300 -0.106 0.000 1.151 333 R CA 1.511 57.538 56.100 -0.123 0.000 0.971 333 R CB -0.238 30.007 30.300 -0.092 0.000 0.866 333 R HN 0.252 nan 8.270 nan 0.000 0.447 334 R N -0.001 120.452 120.500 -0.078 0.000 2.092 334 R HA -0.043 4.298 4.340 0.001 0.000 0.231 334 R C 2.245 178.501 176.300 -0.074 0.000 1.119 334 R CA 1.262 57.324 56.100 -0.063 0.000 0.970 334 R CB -0.145 30.131 30.300 -0.041 0.000 0.864 334 R HN 0.239 nan 8.270 nan 0.000 0.440 335 A N 0.607 123.377 122.820 -0.084 0.000 1.930 335 A HA -0.122 4.199 4.320 0.001 0.000 0.217 335 A C 2.064 179.584 177.584 -0.107 0.000 1.175 335 A CA 1.057 53.036 52.037 -0.097 0.000 0.627 335 A CB -0.472 18.462 19.000 -0.110 0.000 0.815 335 A HN 0.259 nan 8.150 nan 0.000 0.443 336 L N -0.546 120.596 121.223 -0.135 0.000 2.083 336 L HA -0.164 4.177 4.340 0.001 0.000 0.209 336 L C 2.455 179.340 176.870 0.026 0.000 1.083 336 L CA 1.125 55.883 54.840 -0.136 0.000 0.752 336 L CB -0.467 41.313 42.059 -0.464 0.000 0.899 336 L HN 0.395 nan 8.230 nan 0.000 0.433 337 I N -0.206 120.335 120.570 -0.048 0.000 2.202 337 I HA -0.295 3.876 4.170 0.001 0.000 0.242 337 I C 2.074 178.071 176.117 -0.200 0.000 1.091 337 I CA 1.564 62.815 61.300 -0.083 0.000 1.368 337 I CB -0.333 37.596 38.000 -0.119 0.000 1.058 337 I HN 0.261 nan 8.210 nan 0.000 0.410 338 D N 0.774 121.088 120.400 -0.145 0.000 2.178 338 D HA -0.195 4.446 4.640 0.001 0.000 0.201 338 D C 2.034 178.329 176.300 -0.009 0.000 0.980 338 D CA 0.757 54.694 54.000 -0.105 0.000 0.842 338 D CB 0.137 40.924 40.800 -0.022 0.000 0.948 338 D HN 0.039 nan 8.370 nan 0.000 0.472 339 L N 0.345 121.575 121.223 0.013 0.000 2.079 339 L HA -0.132 4.209 4.340 0.001 0.000 0.210 339 L C 2.539 179.504 176.870 0.157 0.000 1.081 339 L CA 2.137 57.032 54.840 0.091 0.000 0.752 339 L CB -1.320 40.804 42.059 0.109 0.000 0.896 339 L HN 0.282 nan 8.230 nan 0.000 0.433 340 T N -4.609 110.012 114.554 0.110 0.000 2.833 340 T HA -0.229 4.121 4.350 0.001 0.000 0.269 340 T C 1.817 176.632 174.700 0.193 0.000 1.054 340 T CA 1.670 63.838 62.100 0.114 0.000 1.135 340 T CB -0.757 68.150 68.868 0.066 0.000 0.869 340 T HN 0.571 nan 8.240 nan 0.000 0.466 341 H N 0.557 119.682 119.070 0.091 0.000 2.395 341 H HA 0.197 4.754 4.556 0.001 0.000 0.299 341 H C 2.811 178.183 175.328 0.074 0.000 1.070 341 H CA 0.671 56.761 56.048 0.070 0.000 1.356 341 H CB 0.160 29.958 29.762 0.060 0.000 1.401 341 H HN 0.284 nan 8.280 nan 0.000 0.524 342 R N 0.370 121.002 120.500 0.221 0.000 2.115 342 R HA -0.073 4.268 4.340 0.001 0.000 0.230 342 R C 2.245 178.627 176.300 0.136 0.000 1.111 342 R CA 0.799 57.004 56.100 0.175 0.000 0.976 342 R CB -0.070 30.356 30.300 0.210 0.000 0.870 342 R HN 0.133 nan 8.270 nan 0.000 0.445 343 V N 1.319 121.321 119.914 0.148 0.000 2.490 343 V HA -0.216 3.904 4.120 0.001 0.000 0.250 343 V C 2.177 178.281 176.094 0.017 0.000 1.061 343 V CA 1.334 63.683 62.300 0.083 0.000 1.064 343 V CB -0.321 31.598 31.823 0.160 0.000 0.670 343 V HN 0.244 nan 8.190 nan 0.000 0.461 344 I N 1.042 121.650 120.570 0.063 0.000 2.406 344 I HA -0.108 4.062 4.170 0.001 0.000 0.249 344 I C 2.493 178.617 176.117 0.013 0.000 1.122 344 I CA 2.143 63.463 61.300 0.034 0.000 1.431 344 I CB -1.539 36.495 38.000 0.057 0.000 1.087 344 I HN 0.513 nan 8.210 nan 0.000 0.424 345 T N -0.252 114.320 114.554 0.030 0.000 3.129 345 T HA 0.071 4.421 4.350 0.001 0.000 0.251 345 T C 0.952 175.658 174.700 0.009 0.000 1.117 345 T CA -0.504 61.606 62.100 0.018 0.000 1.034 345 T CB -0.414 68.471 68.868 0.028 0.000 0.968 345 T HN 0.362 nan 8.240 nan 0.000 0.526 346 R N 2.247 122.746 120.500 -0.001 0.000 2.679 346 R HA 0.256 4.597 4.340 0.001 0.000 0.268 346 R C 0.205 176.484 176.300 -0.034 0.000 1.044 346 R CA 0.296 56.386 56.100 -0.016 0.000 1.105 346 R CB -0.226 30.048 30.300 -0.043 0.000 0.989 346 R HN 0.399 nan 8.270 nan 0.000 0.447 347 N N -0.202 118.483 118.700 -0.025 0.000 2.197 347 N HA 0.175 4.915 4.740 0.001 0.000 0.228 347 N C -0.917 174.576 175.510 -0.029 0.000 1.212 347 N CA -0.583 52.453 53.050 -0.024 0.000 0.883 347 N CB 0.873 39.354 38.487 -0.010 0.000 1.107 347 N HN 0.512 nan 8.380 nan 0.000 0.519 348 K N 0.000 120.376 120.400 -0.039 0.000 2.780 348 K HA 0.000 4.321 4.320 0.001 0.000 0.191 348 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 348 K CB 0.000 32.488 32.500 -0.021 0.000 1.064 348 K HN 0.000 nan 8.250 nan 0.000 0.543