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 1u4o_1_A DATA FIRST_RESID 18 DATA SEQUENCE APKAKIVLVG SGMIGGXVMA TLIVQKNLGD XVVLFDIVKN MPHGKALDTS DATA SEQUENCE HTNVMYSNCK VSGSXNTYDD LAGADVVIVT AGFTKXXXXX NRDDLLPLNN DATA SEQUENCE KIMIEIGGHI KKNCNAFIIV VTNPVDVMVQ LLHQHSGVPK NKIIGLGGVL DATA SEQUENCE DTSRLKYYIS QKLNVCPRDV NAHIVGAHGN KMVLLKRYIT VPQEFINNKX DATA SEQUENCE LISDAEXLEA IFDRTVNTAL EIVNLHASPY VAPAAAIIEM AESYLKDLKK DATA SEQUENCE VLICSTLLEG QYGHSDXIFG GTPVVLGANG VEXQVIELQL NSEEKAKFDE DATA SEQUENCE AIAETKRMKA LAHHH 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.595 177.584 0.019 0.000 1.274 18 A CA 0.000 52.047 52.037 0.017 0.000 0.836 18 A CB 0.000 19.011 19.000 0.018 0.000 0.831 19 P HA 0.184 nan 4.420 nan 0.000 0.253 19 P C 0.085 177.395 177.300 0.017 0.000 1.260 19 P CA 0.089 63.199 63.100 0.016 0.000 0.800 19 P CB -0.055 31.651 31.700 0.010 0.000 1.162 20 K N 0.860 121.271 120.400 0.019 0.000 2.561 20 K HA 0.236 4.557 4.320 0.003 0.000 0.280 20 K C 0.590 177.208 176.600 0.030 0.000 0.975 20 K CA -0.156 56.145 56.287 0.022 0.000 1.024 20 K CB 0.239 32.754 32.500 0.025 0.000 0.883 20 K HN 0.124 nan 8.250 nan 0.000 0.496 21 A N 3.172 126.013 122.820 0.035 0.000 2.483 21 A HA 0.040 4.362 4.320 0.003 0.000 0.238 21 A C -0.078 177.538 177.584 0.053 0.000 1.070 21 A CA 0.128 52.196 52.037 0.052 0.000 0.770 21 A CB 0.254 19.292 19.000 0.064 0.000 1.008 21 A HN 0.709 nan 8.150 nan 0.000 0.497 22 K N 2.042 122.479 120.400 0.060 0.000 2.265 22 K HA 0.600 4.922 4.320 0.003 0.000 0.267 22 K C -1.504 175.134 176.600 0.062 0.000 0.994 22 K CA -0.278 56.041 56.287 0.054 0.000 0.860 22 K CB 0.568 33.097 32.500 0.047 0.000 1.099 22 K HN 0.618 nan 8.250 nan 0.000 0.448 23 I N 4.888 125.491 120.570 0.055 0.000 2.382 23 I HA 0.220 4.392 4.170 0.003 0.000 0.286 23 I C -0.833 175.309 176.117 0.043 0.000 1.002 23 I CA -1.097 60.238 61.300 0.058 0.000 1.135 23 I CB 1.927 39.964 38.000 0.060 0.000 1.288 23 I HN 0.242 nan 8.210 nan 0.000 0.448 24 V N 7.361 127.296 119.914 0.035 0.000 2.370 24 V HA 0.362 4.484 4.120 0.003 0.000 0.283 24 V C 0.126 176.236 176.094 0.026 0.000 1.023 24 V CA -0.565 61.751 62.300 0.026 0.000 0.857 24 V CB 1.532 33.358 31.823 0.004 0.000 0.985 24 V HN 0.476 nan 8.190 nan 0.000 0.443 25 L N 5.669 126.916 121.223 0.039 0.000 2.270 25 L HA 0.405 4.747 4.340 0.003 0.000 0.286 25 L C -0.225 176.693 176.870 0.081 0.000 1.059 25 L CA -0.522 54.341 54.840 0.039 0.000 0.839 25 L CB 1.190 43.262 42.059 0.022 0.000 1.221 25 L HN 0.374 nan 8.230 nan 0.000 0.431 26 V N 3.388 123.346 119.914 0.074 0.000 2.338 26 V HA 0.574 4.696 4.120 0.003 0.000 0.255 26 V C 0.772 176.949 176.094 0.138 0.000 1.082 26 V CA -0.129 62.261 62.300 0.150 0.000 0.951 26 V CB 0.105 31.958 31.823 0.051 0.000 1.102 26 V HN 1.005 nan 8.190 nan 0.000 0.489 27 G N 3.550 112.435 108.800 0.142 0.000 3.400 27 G HA2 -0.042 3.920 3.960 0.003 0.000 0.679 27 G HA3 -0.042 3.920 3.960 0.003 0.000 0.679 27 G C -0.241 174.638 174.900 -0.036 0.000 1.239 27 G CA -0.393 44.716 45.100 0.014 0.000 1.049 27 G HN 0.543 nan 8.290 nan 0.000 0.539 28 S N 1.290 116.933 115.700 -0.096 0.000 2.661 28 S HA 0.558 5.030 4.470 0.003 0.000 0.245 28 S C 1.311 175.831 174.600 -0.134 0.000 1.117 28 S CA 0.235 58.366 58.200 -0.114 0.000 1.091 28 S CB 0.645 63.754 63.200 -0.152 0.000 0.887 28 S HN 1.340 nan 8.310 nan 0.000 0.491 29 G N 1.415 110.136 108.800 -0.133 0.000 2.546 29 G HA2 0.273 4.235 3.960 0.003 0.000 0.239 29 G HA3 0.273 4.235 3.960 0.003 0.000 0.239 29 G C 1.114 175.880 174.900 -0.223 0.000 1.476 29 G CA -0.290 44.711 45.100 -0.164 0.000 1.064 29 G HN 0.198 nan 8.290 nan 0.000 0.561 30 M N -0.478 118.915 119.600 -0.344 0.000 2.086 30 M HA 0.017 4.499 4.480 0.003 0.000 0.261 30 M C 2.495 178.478 176.300 -0.528 0.000 1.067 30 M CA 1.005 55.919 55.300 -0.643 0.000 1.116 30 M CB -1.282 30.579 32.600 -1.233 0.000 1.348 30 M HN 0.522 nan 8.290 nan 0.000 0.407 31 I N 0.231 120.616 120.570 -0.309 0.000 2.286 31 I HA -0.197 3.975 4.170 0.003 0.000 0.248 31 I C 2.215 178.307 176.117 -0.041 0.000 1.115 31 I CA 1.461 62.729 61.300 -0.054 0.000 1.392 31 I CB -0.417 37.595 38.000 0.020 0.000 1.065 31 I HN 0.302 nan 8.210 nan 0.000 0.418 32 G N 0.356 109.109 108.800 -0.078 0.000 2.418 32 G HA2 -0.135 3.827 3.960 0.003 0.000 0.217 32 G HA3 -0.135 3.827 3.960 0.003 0.000 0.217 32 G C 1.022 175.892 174.900 -0.049 0.000 1.158 32 G CA 0.603 45.671 45.100 -0.054 0.000 0.771 32 G HN 0.543 nan 8.290 nan 0.000 0.545 36 M N 0.929 120.545 119.600 0.027 0.000 2.080 36 M HA -0.139 4.343 4.480 0.003 0.000 0.260 36 M C 2.341 178.650 176.300 0.015 0.000 1.068 36 M CA 2.588 57.901 55.300 0.022 0.000 1.109 36 M CB -0.376 32.235 32.600 0.019 0.000 1.342 36 M HN 0.520 nan 8.290 nan 0.000 0.405 37 A N -0.151 122.671 122.820 0.004 0.000 1.908 37 A HA -0.172 4.150 4.320 0.003 0.000 0.218 37 A C 2.171 179.756 177.584 0.001 0.000 1.181 37 A CA 2.355 54.391 52.037 -0.001 0.000 0.627 37 A CB -1.224 17.767 19.000 -0.016 0.000 0.818 37 A HN 0.469 nan 8.150 nan 0.000 0.445 38 T N 0.481 115.036 114.554 0.001 0.000 2.684 38 T HA -0.119 4.233 4.350 0.003 0.000 0.267 38 T C 1.799 176.504 174.700 0.008 0.000 1.036 38 T CA 1.584 63.685 62.100 0.002 0.000 1.148 38 T CB -0.391 68.481 68.868 0.008 0.000 0.863 38 T HN 0.374 nan 8.240 nan 0.000 0.436 39 L N 0.058 121.289 121.223 0.014 0.000 2.093 39 L HA 0.009 4.350 4.340 0.003 0.000 0.208 39 L C 2.423 179.304 176.870 0.018 0.000 1.085 39 L CA 0.986 55.835 54.840 0.016 0.000 0.755 39 L CB -0.541 41.529 42.059 0.018 0.000 0.904 39 L HN 0.281 nan 8.230 nan 0.000 0.435 40 I N -0.847 119.735 120.570 0.020 0.000 2.226 40 I HA -0.260 3.912 4.170 0.003 0.000 0.245 40 I C 2.417 178.547 176.117 0.022 0.000 1.100 40 I CA 1.035 62.350 61.300 0.024 0.000 1.374 40 I CB -0.223 37.793 38.000 0.027 0.000 1.057 40 I HN 0.007 nan 8.210 nan 0.000 0.413 41 V N 0.182 120.106 119.914 0.016 0.000 2.358 41 V HA -0.254 3.868 4.120 0.003 0.000 0.246 41 V C 2.495 178.598 176.094 0.015 0.000 1.047 41 V CA 1.520 63.829 62.300 0.015 0.000 1.035 41 V CB -0.702 31.125 31.823 0.006 0.000 0.658 41 V HN 0.432 nan 8.190 nan 0.000 0.452 42 Q N 0.403 120.210 119.800 0.011 0.000 2.152 42 Q HA -0.225 4.117 4.340 0.003 0.000 0.206 42 Q C 2.070 178.086 176.000 0.027 0.000 0.985 42 Q CA 1.628 57.438 55.803 0.012 0.000 0.863 42 Q CB -0.296 28.448 28.738 0.009 0.000 0.904 42 Q HN 0.606 nan 8.270 nan 0.000 0.422 43 K N 0.230 120.646 120.400 0.027 0.000 2.374 43 K HA 0.028 4.350 4.320 0.003 0.000 0.196 43 K C 0.148 176.768 176.600 0.033 0.000 1.023 43 K CA -0.057 56.248 56.287 0.030 0.000 1.103 43 K CB 0.220 32.736 32.500 0.026 0.000 0.848 43 K HN 0.086 nan 8.250 nan 0.000 0.528 44 N N 1.035 119.755 118.700 0.034 0.000 2.725 44 N HA -0.190 4.551 4.740 0.003 0.000 0.251 44 N C 0.151 175.679 175.510 0.030 0.000 1.031 44 N CA 0.130 53.201 53.050 0.035 0.000 0.720 44 N CB -0.856 37.657 38.487 0.042 0.000 0.930 44 N HN 0.072 nan 8.380 nan 0.000 0.543 45 L N -1.236 120.005 121.223 0.030 0.000 2.270 45 L HA 0.411 4.753 4.340 0.003 0.000 0.210 45 L C 1.608 178.498 176.870 0.035 0.000 1.104 45 L CA 1.763 56.621 54.840 0.032 0.000 0.804 45 L CB -0.527 41.554 42.059 0.037 0.000 0.937 45 L HN 0.560 nan 8.230 nan 0.000 0.450 46 G N -2.298 106.523 108.800 0.035 0.000 2.321 46 G HA2 0.146 4.108 3.960 0.003 0.000 0.298 46 G HA3 0.146 4.108 3.960 0.003 0.000 0.298 46 G C -1.501 173.420 174.900 0.035 0.000 1.385 46 G CA -0.826 44.296 45.100 0.037 0.000 0.856 46 G HN -0.146 nan 8.290 nan 0.000 0.584 50 V N 5.163 125.094 119.914 0.029 0.000 2.384 50 V HA 0.493 4.615 4.120 0.003 0.000 0.287 50 V C -0.155 175.955 176.094 0.028 0.000 1.020 50 V CA -0.506 61.813 62.300 0.032 0.000 0.850 50 V CB 1.646 33.497 31.823 0.046 0.000 0.987 50 V HN 0.675 nan 8.190 nan 0.000 0.436 51 L N 6.010 127.231 121.223 -0.004 0.000 2.312 51 L HA 0.403 4.745 4.340 0.003 0.000 0.287 51 L C -0.390 176.448 176.870 -0.053 0.000 1.091 51 L CA 0.063 54.883 54.840 -0.033 0.000 0.846 51 L CB 0.181 42.192 42.059 -0.080 0.000 1.219 51 L HN 0.593 nan 8.230 nan 0.000 0.439 52 F N 4.069 123.932 119.950 -0.146 0.000 2.399 52 F HA 0.538 5.067 4.527 0.003 0.000 0.334 52 F C -0.090 175.586 175.800 -0.207 0.000 1.097 52 F CA -0.084 57.798 58.000 -0.196 0.000 1.076 52 F CB 0.906 39.791 39.000 -0.193 0.000 1.162 52 F HN 0.406 nan 8.300 nan 0.000 0.495 53 D N 5.047 124.676 120.400 -1.284 0.000 2.663 53 D HA 0.095 4.737 4.640 0.003 0.000 0.233 53 D C 0.457 176.105 176.300 -1.087 0.000 1.240 53 D CA -0.363 53.073 54.000 -0.939 0.000 0.774 53 D CB 1.914 42.434 40.800 -0.467 0.000 1.443 53 D HN 0.727 nan 8.370 nan 0.000 0.441 54 I N 0.294 120.467 120.570 -0.661 0.000 2.676 54 I HA 0.042 4.214 4.170 0.003 0.000 0.259 54 I C -0.000 175.929 176.117 -0.313 0.000 1.194 54 I CA 0.572 61.612 61.300 -0.434 0.000 1.473 54 I CB 0.235 38.115 38.000 -0.199 0.000 1.096 54 I HN 0.004 nan 8.210 nan 0.000 0.443 55 V N 4.759 124.498 119.914 -0.293 0.000 2.529 55 V HA 0.047 4.169 4.120 0.003 0.000 0.292 55 V C 0.449 176.412 176.094 -0.217 0.000 1.028 55 V CA -0.198 61.976 62.300 -0.210 0.000 1.074 55 V CB 0.239 31.954 31.823 -0.180 0.000 0.958 55 V HN 0.244 nan 8.190 nan 0.000 0.481 56 K N 5.031 125.341 120.400 -0.150 0.000 2.382 56 K HA 0.168 4.490 4.320 0.003 0.000 0.275 56 K C 0.979 177.524 176.600 -0.091 0.000 1.009 56 K CA 0.190 56.409 56.287 -0.114 0.000 0.970 56 K CB 0.133 32.594 32.500 -0.064 0.000 0.934 56 K HN 0.835 nan 8.250 nan 0.000 0.479 57 N N 0.012 118.683 118.700 -0.048 0.000 1.710 57 N HA -0.289 4.453 4.740 0.003 0.000 0.213 57 N C 1.245 176.733 175.510 -0.037 0.000 1.023 57 N CA 1.800 54.868 53.050 0.029 0.000 4.075 57 N CB -1.023 37.471 38.487 0.013 0.000 0.686 57 N HN 0.587 nan 8.380 nan 0.000 0.276 58 M N 1.985 121.528 119.600 -0.095 0.000 2.089 58 M HA -0.111 4.371 4.480 0.003 0.000 0.257 58 M C -1.127 175.087 176.300 -0.143 0.000 1.071 58 M CA 2.699 57.934 55.300 -0.109 0.000 1.096 58 M CB -1.829 30.698 32.600 -0.122 0.000 1.330 58 M HN 0.126 nan 8.290 nan 0.000 0.403 59 P HA -0.131 nan 4.420 nan 0.000 0.217 59 P C 1.283 178.453 177.300 -0.216 0.000 1.150 59 P CA 1.480 64.424 63.100 -0.260 0.000 0.832 59 P CB -0.623 30.848 31.700 -0.382 0.000 0.787 60 H N -0.590 118.424 119.070 -0.093 0.000 2.387 60 H HA -0.006 4.552 4.556 0.003 0.000 0.299 60 H C 2.256 177.541 175.328 -0.073 0.000 1.090 60 H CA 1.827 57.831 56.048 -0.073 0.000 1.332 60 H CB -1.136 28.588 29.762 -0.063 0.000 1.386 60 H HN 0.164 nan 8.280 nan 0.000 0.516 61 G N 1.100 109.922 108.800 0.037 0.000 2.404 61 G HA2 -0.217 3.745 3.960 0.003 0.000 0.215 61 G HA3 -0.217 3.745 3.960 0.003 0.000 0.215 61 G C 1.767 176.637 174.900 -0.050 0.000 1.174 61 G CA 0.432 45.527 45.100 -0.010 0.000 0.780 61 G HN 0.329 nan 8.290 nan 0.000 0.537 62 K N 0.609 120.969 120.400 -0.066 0.000 2.097 62 K HA 0.080 4.402 4.320 0.003 0.000 0.205 62 K C 2.913 179.462 176.600 -0.086 0.000 1.050 62 K CA 0.876 57.116 56.287 -0.079 0.000 0.938 62 K CB -0.173 32.275 32.500 -0.087 0.000 0.718 62 K HN 0.268 nan 8.250 nan 0.000 0.442 63 A N 1.519 124.296 122.820 -0.070 0.000 1.902 63 A HA -0.154 4.168 4.320 0.003 0.000 0.217 63 A C 2.092 179.615 177.584 -0.102 0.000 1.181 63 A CA 1.080 53.080 52.037 -0.061 0.000 0.623 63 A CB -0.468 18.522 19.000 -0.017 0.000 0.818 63 A HN 0.197 nan 8.150 nan 0.000 0.443 64 L N 0.445 121.601 121.223 -0.113 0.000 1.994 64 L HA -0.164 4.178 4.340 0.003 0.000 0.208 64 L C 2.048 178.595 176.870 -0.539 0.000 1.071 64 L CA 2.798 57.510 54.840 -0.213 0.000 0.745 64 L CB -0.838 41.158 42.059 -0.105 0.000 0.892 64 L HN 0.489 nan 8.230 nan 0.000 0.431 65 D N -1.399 118.784 120.400 -0.361 0.000 2.116 65 D HA -0.214 4.428 4.640 0.003 0.000 0.193 65 D C 1.886 178.005 176.300 -0.302 0.000 0.998 65 D CA 2.056 55.853 54.000 -0.337 0.000 0.836 65 D CB -0.141 40.577 40.800 -0.136 0.000 0.951 65 D HN 0.421 nan 8.370 nan 0.000 0.449 66 T N -0.820 113.619 114.554 -0.192 0.000 2.821 66 T HA -0.146 4.206 4.350 0.003 0.000 0.267 66 T C 2.047 176.690 174.700 -0.096 0.000 1.046 66 T CA 1.701 63.737 62.100 -0.108 0.000 1.139 66 T CB -0.537 68.289 68.868 -0.069 0.000 0.871 66 T HN 0.324 nan 8.240 nan 0.000 0.454 67 S N 1.660 117.275 115.700 -0.143 0.000 2.400 67 S HA -0.229 4.243 4.470 0.003 0.000 0.232 67 S C 1.691 176.333 174.600 0.070 0.000 1.025 67 S CA 1.253 59.427 58.200 -0.043 0.000 0.993 67 S CB -0.900 62.285 63.200 -0.025 0.000 0.808 67 S HN 0.741 nan 8.310 nan 0.000 0.478 68 H N 1.521 120.586 119.070 -0.008 0.000 2.457 68 H HA -0.018 4.540 4.556 0.003 0.000 0.294 68 H C 2.537 177.851 175.328 -0.023 0.000 1.064 68 H CA 1.224 57.264 56.048 -0.013 0.000 1.330 68 H CB -0.278 29.477 29.762 -0.013 0.000 1.395 68 H HN 0.739 nan 8.280 nan 0.000 0.541 69 T N -1.270 113.332 114.554 0.080 0.000 3.072 69 T HA -0.094 4.258 4.350 0.003 0.000 0.266 69 T C 1.689 176.384 174.700 -0.008 0.000 1.127 69 T CA 0.530 62.641 62.100 0.018 0.000 1.107 69 T CB -0.106 68.759 68.868 -0.004 0.000 0.910 69 T HN 0.336 nan 8.240 nan 0.000 0.513 70 N N 1.230 119.940 118.700 0.016 0.000 2.137 70 N HA -0.094 4.648 4.740 0.003 0.000 0.190 70 N C 1.808 177.310 175.510 -0.014 0.000 1.017 70 N CA 1.303 54.359 53.050 0.010 0.000 0.859 70 N CB -0.315 38.191 38.487 0.033 0.000 1.002 70 N HN 0.349 nan 8.380 nan 0.000 0.428 71 V N 1.432 121.336 119.914 -0.015 0.000 2.270 71 V HA -0.164 3.958 4.120 0.003 0.000 0.245 71 V C 1.678 177.692 176.094 -0.134 0.000 1.043 71 V CA 1.245 63.523 62.300 -0.038 0.000 1.014 71 V CB -0.367 31.443 31.823 -0.022 0.000 0.645 71 V HN 0.202 nan 8.190 nan 0.000 0.447 72 M N 0.026 119.537 119.600 -0.149 0.000 2.834 72 M HA -0.011 4.471 4.480 0.003 0.000 0.208 72 M C -0.251 175.765 176.300 -0.475 0.000 1.062 72 M CA 1.352 56.499 55.300 -0.254 0.000 1.049 72 M CB -0.947 31.565 32.600 -0.147 0.000 1.768 72 M HN 0.511 nan 8.290 nan 0.000 0.506 73 Y N -3.479 116.830 120.300 0.015 0.000 3.099 73 Y HA 0.321 4.873 4.550 0.003 0.000 0.238 73 Y C 0.312 176.220 175.900 0.013 0.000 1.028 73 Y CA -0.808 57.300 58.100 0.013 0.000 1.187 73 Y CB -0.275 38.191 38.460 0.010 0.000 1.255 73 Y HN -0.093 nan 8.280 nan 0.000 0.666 74 S N 1.030 116.791 115.700 0.102 0.000 2.718 74 S HA 0.451 4.923 4.470 0.003 0.000 0.300 74 S C -0.332 174.302 174.600 0.057 0.000 1.117 74 S CA -0.721 57.523 58.200 0.073 0.000 1.002 74 S CB 1.314 64.542 63.200 0.047 0.000 1.092 74 S HN 0.354 nan 8.310 nan 0.000 0.542 75 N N 0.966 119.694 118.700 0.047 0.000 2.726 75 N HA 0.310 5.052 4.740 0.003 0.000 0.253 75 N C -1.892 173.638 175.510 0.034 0.000 1.530 75 N CA -0.188 52.885 53.050 0.040 0.000 0.772 75 N CB 0.168 38.678 38.487 0.038 0.000 1.220 75 N HN 0.456 nan 8.380 nan 0.000 0.508 76 C N 1.830 121.149 119.300 0.032 0.000 2.298 76 C HA 0.450 4.911 4.460 0.003 0.000 0.323 76 C C 0.502 175.508 174.990 0.027 0.000 1.284 76 C CA -1.037 57.998 59.018 0.029 0.000 1.577 76 C CB 0.472 28.228 27.740 0.027 0.000 2.249 76 C HN 0.338 nan 8.230 nan 0.000 0.497 77 K N 1.898 122.315 120.400 0.028 0.000 2.382 77 K HA 0.442 4.764 4.320 0.003 0.000 0.275 77 K C -0.695 175.919 176.600 0.022 0.000 1.009 77 K CA 0.013 56.316 56.287 0.027 0.000 0.970 77 K CB 0.621 33.138 32.500 0.028 0.000 0.934 77 K HN 0.476 nan 8.250 nan 0.000 0.479 78 V N 2.283 122.207 119.914 0.017 0.000 2.443 78 V HA 0.247 4.369 4.120 0.003 0.000 0.293 78 V C -0.503 175.600 176.094 0.016 0.000 1.021 78 V CA -0.791 61.514 62.300 0.008 0.000 0.848 78 V CB 1.395 33.211 31.823 -0.011 0.000 0.998 78 V HN 0.928 nan 8.190 nan 0.000 0.424 79 S N 2.941 118.657 115.700 0.026 0.000 2.548 79 S HA 0.889 5.361 4.470 0.003 0.000 0.286 79 S C -0.037 174.588 174.600 0.042 0.000 1.098 79 S CA -0.341 57.893 58.200 0.056 0.000 0.930 79 S CB 2.022 65.261 63.200 0.065 0.000 1.070 79 S HN 1.065 nan 8.310 nan 0.000 0.480 80 G N 0.306 109.155 108.800 0.081 0.000 2.504 80 G HA2 0.616 4.577 3.960 0.003 0.000 0.288 80 G HA3 0.616 4.577 3.960 0.003 0.000 0.288 80 G C -0.429 174.362 174.900 -0.182 0.000 1.182 80 G CA -0.439 44.560 45.100 -0.168 0.000 0.894 80 G HN 1.058 nan 8.290 nan 0.000 0.521 84 T N -0.179 114.449 114.554 0.124 0.000 2.815 84 T HA 0.224 4.576 4.350 0.003 0.000 0.289 84 T C 0.426 175.191 174.700 0.108 0.000 1.000 84 T CA -0.381 61.798 62.100 0.133 0.000 0.958 84 T CB 1.013 69.926 68.868 0.075 0.000 0.944 84 T HN 0.102 nan 8.240 nan 0.000 0.442 85 Y N 1.575 121.848 120.300 -0.045 0.000 2.256 85 Y HA -0.184 4.368 4.550 0.003 0.000 0.288 85 Y C 1.903 177.592 175.900 -0.352 0.000 1.155 85 Y CA 1.171 58.972 58.100 -0.498 0.000 1.203 85 Y CB -0.055 37.799 38.460 -1.011 0.000 0.980 85 Y HN 0.630 nan 8.280 nan 0.000 0.530 86 D N -0.458 119.919 120.400 -0.038 0.000 2.310 86 D HA -0.145 4.497 4.640 0.003 0.000 0.212 86 D C 1.212 177.511 176.300 -0.003 0.000 0.965 86 D CA 1.054 55.050 54.000 -0.008 0.000 0.879 86 D CB -0.255 40.558 40.800 0.021 0.000 0.921 86 D HN 0.304 nan 8.370 nan 0.000 0.510 87 D N -0.026 120.371 120.400 -0.005 0.000 2.378 87 D HA -0.058 4.584 4.640 0.003 0.000 0.222 87 D C 1.780 178.071 176.300 -0.014 0.000 0.980 87 D CA 0.196 54.201 54.000 0.008 0.000 0.907 87 D CB -0.030 40.795 40.800 0.042 0.000 0.899 87 D HN 0.315 nan 8.370 nan 0.000 0.527 88 L N 0.577 121.770 121.223 -0.049 0.000 2.353 88 L HA -0.053 4.288 4.340 0.003 0.000 0.220 88 L C 1.193 178.063 176.870 -0.000 0.000 1.133 88 L CA -0.012 54.807 54.840 -0.036 0.000 0.798 88 L CB -0.337 41.696 42.059 -0.043 0.000 0.922 88 L HN -0.089 nan 8.230 nan 0.000 0.445 89 A N 0.066 122.891 122.820 0.009 0.000 2.546 89 A HA 0.345 4.666 4.320 0.003 0.000 0.243 89 A C 1.480 179.079 177.584 0.025 0.000 1.063 89 A CA 0.584 52.633 52.037 0.021 0.000 0.757 89 A CB -0.346 18.668 19.000 0.023 0.000 0.991 89 A HN 0.570 nan 8.150 nan 0.000 0.503 90 G N 0.832 109.650 108.800 0.030 0.000 2.162 90 G HA2 0.121 4.083 3.960 0.003 0.000 0.260 90 G HA3 0.121 4.083 3.960 0.003 0.000 0.260 90 G C 0.595 175.520 174.900 0.043 0.000 0.976 90 G CA 0.517 45.638 45.100 0.036 0.000 0.655 90 G HN 2.259 nan 8.290 nan 0.000 0.533 91 A N 0.076 122.920 122.820 0.040 0.000 2.488 91 A HA 0.520 4.842 4.320 0.003 0.000 0.249 91 A C 1.186 178.813 177.584 0.071 0.000 1.083 91 A CA 0.826 52.892 52.037 0.047 0.000 0.768 91 A CB 0.301 19.320 19.000 0.031 0.000 1.017 91 A HN 0.282 nan 8.150 nan 0.000 0.496 92 D N 0.911 121.368 120.400 0.095 0.000 2.216 92 D HA 0.089 4.731 4.640 0.003 0.000 0.208 92 D C -0.024 176.379 176.300 0.173 0.000 0.960 92 D CA 1.262 55.352 54.000 0.151 0.000 0.861 92 D CB 0.376 41.278 40.800 0.169 0.000 0.985 92 D HN 0.279 nan 8.370 nan 0.000 0.493 93 V N 1.437 121.429 119.914 0.129 0.000 2.709 93 V HA 0.317 4.439 4.120 0.003 0.000 0.308 93 V C -0.351 175.775 176.094 0.053 0.000 1.062 93 V CA -0.773 61.592 62.300 0.108 0.000 0.901 93 V CB 2.880 34.796 31.823 0.155 0.000 1.003 93 V HN -0.243 nan 8.190 nan 0.000 0.425 94 V N 5.830 125.749 119.914 0.009 0.000 2.487 94 V HA 0.556 4.678 4.120 0.003 0.000 0.298 94 V C -0.482 175.594 176.094 -0.030 0.000 1.028 94 V CA -0.401 61.891 62.300 -0.013 0.000 0.860 94 V CB 1.878 33.682 31.823 -0.031 0.000 0.991 94 V HN 0.706 nan 8.190 nan 0.000 0.427 95 I N 4.979 125.543 120.570 -0.010 0.000 2.355 95 I HA 0.423 4.595 4.170 0.003 0.000 0.288 95 I C -0.547 175.566 176.117 -0.008 0.000 0.999 95 I CA -0.705 60.587 61.300 -0.013 0.000 1.163 95 I CB 1.958 39.963 38.000 0.008 0.000 1.316 95 I HN 0.287 nan 8.210 nan 0.000 0.454 96 V N 5.427 125.328 119.914 -0.021 0.000 2.333 96 V HA 0.216 4.338 4.120 0.003 0.000 0.274 96 V C 0.936 177.027 176.094 -0.006 0.000 1.028 96 V CA -0.171 62.124 62.300 -0.007 0.000 0.851 96 V CB 1.034 32.846 31.823 -0.017 0.000 1.000 96 V HN 0.921 nan 8.190 nan 0.000 0.456 97 T N 0.958 115.514 114.554 0.004 0.000 3.003 97 T HA 0.371 4.723 4.350 0.003 0.000 0.261 97 T C 0.806 175.500 174.700 -0.009 0.000 1.003 97 T CA 0.467 62.565 62.100 -0.003 0.000 0.917 97 T CB 0.459 69.322 68.868 -0.008 0.000 1.084 97 T HN 0.711 nan 8.240 nan 0.000 0.522 98 A N 0.690 123.512 122.820 0.004 0.000 2.483 98 A HA 0.644 4.966 4.320 0.003 0.000 0.238 98 A C 0.896 178.458 177.584 -0.035 0.000 1.070 98 A CA 0.415 52.443 52.037 -0.015 0.000 0.770 98 A CB -0.674 18.352 19.000 0.044 0.000 1.008 98 A HN 1.498 nan 8.150 nan 0.000 0.497 99 G N 0.037 108.774 108.800 -0.105 0.000 2.318 99 G HA2 0.413 4.374 3.960 0.003 0.000 0.302 99 G HA3 0.413 4.374 3.960 0.003 0.000 0.302 99 G C -0.766 174.047 174.900 -0.145 0.000 1.633 99 G CA -1.095 43.949 45.100 -0.093 0.000 0.965 99 G HN 0.619 nan 8.290 nan 0.000 0.698 100 F N 0.926 120.880 119.950 0.007 0.000 2.518 100 F HA 0.424 4.954 4.527 0.003 0.000 0.359 100 F C 1.995 177.793 175.800 -0.003 0.000 1.118 100 F CA 1.201 59.202 58.000 0.002 0.000 1.287 100 F CB 1.546 40.548 39.000 0.004 0.000 1.132 100 F HN 0.627 nan 8.300 nan 0.000 0.587 101 T N -2.162 112.497 114.554 0.174 0.000 2.986 101 T HA 0.309 4.661 4.350 0.003 0.000 0.264 101 T C -0.090 174.662 174.700 0.087 0.000 0.964 101 T CA -0.342 61.818 62.100 0.100 0.000 0.895 101 T CB 0.039 68.939 68.868 0.053 0.000 1.163 101 T HN 0.509 nan 8.240 nan 0.000 0.517 109 R N 0.714 121.202 120.500 -0.021 0.000 2.120 109 R HA -0.062 4.280 4.340 0.003 0.000 0.234 109 R C 0.435 176.716 176.300 -0.032 0.000 1.123 109 R CA 1.607 57.695 56.100 -0.020 0.000 0.975 109 R CB 0.112 30.401 30.300 -0.019 0.000 0.866 109 R HN 0.501 nan 8.270 nan 0.000 0.446 110 D N 0.529 120.905 120.400 -0.039 0.000 2.221 110 D HA -0.168 4.474 4.640 0.003 0.000 0.204 110 D C 1.141 177.399 176.300 -0.071 0.000 0.982 110 D CA 1.098 55.065 54.000 -0.055 0.000 0.857 110 D CB -0.256 40.514 40.800 -0.051 0.000 0.934 110 D HN 0.224 nan 8.370 nan 0.000 0.475 111 D N -0.061 120.304 120.400 -0.059 0.000 2.218 111 D HA -0.077 4.565 4.640 0.003 0.000 0.204 111 D C 2.101 178.355 176.300 -0.078 0.000 0.976 111 D CA 0.299 54.261 54.000 -0.064 0.000 0.853 111 D CB -0.017 40.755 40.800 -0.047 0.000 0.939 111 D HN 0.306 nan 8.370 nan 0.000 0.481 112 L N 0.140 121.322 121.223 -0.068 0.000 2.395 112 L HA -0.015 4.327 4.340 0.003 0.000 0.218 112 L C 2.346 179.178 176.870 -0.063 0.000 1.130 112 L CA 0.061 54.864 54.840 -0.062 0.000 0.826 112 L CB -0.170 41.890 42.059 0.001 0.000 0.941 112 L HN 0.015 nan 8.230 nan 0.000 0.451 113 L N 0.559 121.725 121.223 -0.094 0.000 1.989 113 L HA -0.161 4.181 4.340 0.003 0.000 0.211 113 L C -0.051 176.717 176.870 -0.170 0.000 1.071 113 L CA 1.649 56.417 54.840 -0.121 0.000 0.749 113 L CB -1.927 40.047 42.059 -0.143 0.000 0.890 113 L HN 0.240 nan 8.230 nan 0.000 0.431 114 P HA -0.157 nan 4.420 nan 0.000 0.218 114 P C 1.755 178.917 177.300 -0.230 0.000 1.149 114 P CA 1.192 64.059 63.100 -0.389 0.000 0.817 114 P CB 0.056 31.247 31.700 -0.848 0.000 0.785 115 L N 0.302 121.459 121.223 -0.110 0.000 2.027 115 L HA -0.089 4.252 4.340 0.003 0.000 0.206 115 L C 2.202 179.155 176.870 0.138 0.000 1.074 115 L CA 1.782 56.641 54.840 0.031 0.000 0.745 115 L CB -1.906 40.058 42.059 -0.160 0.000 0.898 115 L HN -0.031 nan 8.230 nan 0.000 0.433 116 N N -0.512 118.253 118.700 0.109 0.000 2.331 116 N HA -0.151 4.591 4.740 0.003 0.000 0.180 116 N C 1.658 177.189 175.510 0.036 0.000 1.019 116 N CA 0.825 53.944 53.050 0.115 0.000 0.881 116 N CB -0.393 38.150 38.487 0.092 0.000 0.972 116 N HN 0.394 nan 8.380 nan 0.000 0.435 117 N N 1.565 120.253 118.700 -0.019 0.000 2.104 117 N HA -0.127 4.615 4.740 0.003 0.000 0.190 117 N C 1.391 176.885 175.510 -0.027 0.000 1.024 117 N CA 1.266 54.294 53.050 -0.037 0.000 0.853 117 N CB 0.115 38.551 38.487 -0.084 0.000 1.008 117 N HN 0.027 nan 8.380 nan 0.000 0.424 118 K N 0.222 120.618 120.400 -0.006 0.000 2.097 118 K HA -0.085 4.237 4.320 0.003 0.000 0.206 118 K C 2.098 178.702 176.600 0.008 0.000 1.049 118 K CA 1.028 57.315 56.287 -0.001 0.000 0.933 118 K CB -0.338 32.198 32.500 0.059 0.000 0.717 118 K HN 0.402 nan 8.250 nan 0.000 0.442 119 I N 0.995 121.600 120.570 0.058 0.000 2.202 119 I HA -0.267 3.905 4.170 0.003 0.000 0.242 119 I C 2.401 178.527 176.117 0.015 0.000 1.091 119 I CA 0.940 62.276 61.300 0.061 0.000 1.368 119 I CB -0.250 37.801 38.000 0.085 0.000 1.058 119 I HN 0.094 nan 8.210 nan 0.000 0.410 120 M N 0.140 119.741 119.600 0.002 0.000 2.159 120 M HA -0.179 4.303 4.480 0.003 0.000 0.263 120 M C 2.422 178.694 176.300 -0.046 0.000 1.063 120 M CA 1.884 57.178 55.300 -0.009 0.000 1.110 120 M CB -1.015 31.590 32.600 0.008 0.000 1.374 120 M HN 0.236 nan 8.290 nan 0.000 0.411 121 I N -0.023 120.474 120.570 -0.123 0.000 2.179 121 I HA -0.295 3.877 4.170 0.003 0.000 0.242 121 I C 2.564 178.544 176.117 -0.228 0.000 1.088 121 I CA 1.423 62.551 61.300 -0.288 0.000 1.357 121 I CB -0.405 37.329 38.000 -0.443 0.000 1.051 121 I HN 0.385 nan 8.210 nan 0.000 0.409 122 E N 1.535 121.622 120.200 -0.188 0.000 2.051 122 E HA -0.227 4.125 4.350 0.003 0.000 0.192 122 E C 2.290 178.699 176.600 -0.319 0.000 0.991 122 E CA 1.451 57.698 56.400 -0.255 0.000 0.799 122 E CB -0.056 29.562 29.700 -0.137 0.000 0.748 122 E HN 0.443 nan 8.360 nan 0.000 0.449 123 I N 0.632 121.102 120.570 -0.167 0.000 2.315 123 I HA -0.151 4.021 4.170 0.003 0.000 0.248 123 I C 2.502 178.554 176.117 -0.107 0.000 1.117 123 I CA 1.068 62.299 61.300 -0.114 0.000 1.404 123 I CB -0.458 37.545 38.000 0.006 0.000 1.071 123 I HN 0.271 nan 8.210 nan 0.000 0.419 124 G N 0.530 109.275 108.800 -0.092 0.000 2.418 124 G HA2 -0.184 3.778 3.960 0.003 0.000 0.217 124 G HA3 -0.184 3.778 3.960 0.003 0.000 0.217 124 G C 1.747 176.589 174.900 -0.096 0.000 1.158 124 G CA 0.790 45.858 45.100 -0.052 0.000 0.771 124 G HN 0.486 nan 8.290 nan 0.000 0.545 125 G N -0.083 108.600 108.800 -0.195 0.000 2.440 125 G HA2 -0.240 3.722 3.960 0.003 0.000 0.218 125 G HA3 -0.240 3.722 3.960 0.003 0.000 0.218 125 G C 1.655 176.388 174.900 -0.279 0.000 1.154 125 G CA 1.139 46.080 45.100 -0.266 0.000 0.767 125 G HN 0.495 nan 8.290 nan 0.000 0.552 126 H N 0.192 119.144 119.070 -0.195 0.000 2.428 126 H HA 0.113 4.671 4.556 0.003 0.000 0.296 126 H C 2.708 177.974 175.328 -0.104 0.000 1.062 126 H CA 0.749 56.688 56.048 -0.181 0.000 1.350 126 H CB -0.061 29.511 29.762 -0.317 0.000 1.403 126 H HN 0.346 nan 8.280 nan 0.000 0.533 127 I N 0.738 121.314 120.570 0.010 0.000 2.252 127 I HA -0.237 3.935 4.170 0.003 0.000 0.245 127 I C 2.651 178.767 176.117 -0.001 0.000 1.102 127 I CA 1.094 62.395 61.300 0.001 0.000 1.385 127 I CB -0.131 37.860 38.000 -0.014 0.000 1.064 127 I HN 0.104 nan 8.210 nan 0.000 0.414 128 K N 1.392 121.781 120.400 -0.019 0.000 2.057 128 K HA -0.252 4.070 4.320 0.003 0.000 0.207 128 K C 2.221 178.818 176.600 -0.005 0.000 1.049 128 K CA 1.612 57.890 56.287 -0.015 0.000 0.931 128 K CB 0.015 32.496 32.500 -0.031 0.000 0.714 128 K HN 0.122 nan 8.250 nan 0.000 0.440 129 K N -0.203 120.194 120.400 -0.004 0.000 2.076 129 K HA -0.049 4.272 4.320 0.003 0.000 0.204 129 K C 1.539 178.155 176.600 0.026 0.000 1.051 129 K CA 1.340 57.634 56.287 0.012 0.000 0.949 129 K CB 0.155 32.669 32.500 0.023 0.000 0.726 129 K HN 0.165 nan 8.250 nan 0.000 0.443 130 N N -0.499 118.221 118.700 0.034 0.000 2.454 130 N HA 0.041 4.783 4.740 0.003 0.000 0.177 130 N C 0.034 175.560 175.510 0.027 0.000 1.049 130 N CA 0.677 53.747 53.050 0.033 0.000 0.887 130 N CB 0.739 39.248 38.487 0.036 0.000 1.095 130 N HN 0.310 nan 8.380 nan 0.000 0.446 131 C N -0.931 118.384 119.300 0.024 0.000 2.782 131 C HA 0.428 4.890 4.460 0.003 0.000 0.328 131 C C 0.796 175.803 174.990 0.028 0.000 1.145 131 C CA -1.323 57.711 59.018 0.028 0.000 1.358 131 C CB 0.223 27.978 27.740 0.026 0.000 1.841 131 C HN 0.415 nan 8.230 nan 0.000 0.477 132 N N 0.537 119.270 118.700 0.055 0.000 2.339 132 N HA -0.278 4.464 4.740 0.003 0.000 0.233 132 N C 0.702 176.273 175.510 0.102 0.000 1.347 132 N CA 1.250 54.347 53.050 0.079 0.000 0.817 132 N CB -0.303 38.231 38.487 0.078 0.000 1.269 132 N HN 1.151 nan 8.380 nan 0.000 0.608 133 A N 0.232 123.097 122.820 0.075 0.000 2.386 133 A HA 0.388 4.710 4.320 0.003 0.000 0.248 133 A C -0.099 177.519 177.584 0.057 0.000 1.082 133 A CA -0.252 51.831 52.037 0.076 0.000 0.789 133 A CB 0.227 19.251 19.000 0.040 0.000 1.025 133 A HN 0.249 nan 8.150 nan 0.000 0.490 134 F N 2.949 122.792 119.950 -0.178 0.000 2.411 134 F HA 0.517 5.046 4.527 0.003 0.000 0.350 134 F C -0.431 175.227 175.800 -0.236 0.000 1.114 134 F CA -1.017 56.765 58.000 -0.364 0.000 1.135 134 F CB 0.664 39.010 39.000 -1.091 0.000 1.120 134 F HN 0.302 nan 8.300 nan 0.000 0.495 135 I N 7.990 128.142 120.570 -0.696 0.000 2.378 135 I HA 0.351 4.523 4.170 0.003 0.000 0.291 135 I C -0.300 175.487 176.117 -0.550 0.000 0.992 135 I CA -0.846 60.188 61.300 -0.442 0.000 1.154 135 I CB 1.291 39.131 38.000 -0.266 0.000 1.315 135 I HN 0.505 nan 8.210 nan 0.000 0.448 136 I N 6.258 126.649 120.570 -0.298 0.000 2.382 136 I HA 0.397 4.569 4.170 0.003 0.000 0.286 136 I C -0.257 175.788 176.117 -0.119 0.000 1.002 136 I CA -0.776 60.408 61.300 -0.193 0.000 1.135 136 I CB 2.023 39.977 38.000 -0.077 0.000 1.288 136 I HN 0.165 nan 8.210 nan 0.000 0.448 137 V N 7.081 126.927 119.914 -0.114 0.000 2.532 137 V HA 0.321 4.442 4.120 0.003 0.000 0.295 137 V C 0.568 176.627 176.094 -0.058 0.000 1.041 137 V CA -0.304 61.946 62.300 -0.084 0.000 0.926 137 V CB 2.013 33.771 31.823 -0.108 0.000 0.992 137 V HN 0.622 nan 8.190 nan 0.000 0.457 138 V N 1.007 120.900 119.914 -0.035 0.000 3.431 138 V HA 0.054 4.176 4.120 0.003 0.000 0.255 138 V C 0.930 177.030 176.094 0.010 0.000 1.403 138 V CA 0.256 62.548 62.300 -0.013 0.000 1.101 138 V CB 0.625 32.446 31.823 -0.005 0.000 0.891 138 V HN 0.914 nan 8.190 nan 0.000 0.446 139 T N 3.135 117.688 114.554 -0.002 0.000 2.866 139 T HA -0.014 4.338 4.350 0.003 0.000 0.293 139 T C 0.165 174.873 174.700 0.013 0.000 1.005 139 T CA 0.689 62.793 62.100 0.006 0.000 1.162 139 T CB -0.128 68.739 68.868 -0.002 0.000 0.968 139 T HN 0.439 nan 8.240 nan 0.000 0.530 140 N N 4.111 122.825 118.700 0.024 0.000 2.513 140 N HA 0.208 4.950 4.740 0.003 0.000 0.268 140 N C -2.299 173.211 175.510 0.001 0.000 1.180 140 N CA -1.564 51.498 53.050 0.020 0.000 0.948 140 N CB 0.590 39.087 38.487 0.017 0.000 1.083 140 N HN 0.271 nan 8.380 nan 0.000 0.455 141 P HA 0.037 nan 4.420 nan 0.000 0.287 141 P C 0.687 177.983 177.300 -0.008 0.000 1.294 141 P CA -0.309 62.783 63.100 -0.012 0.000 0.776 141 P CB 1.616 33.296 31.700 -0.034 0.000 0.889 142 V N 3.589 123.521 119.914 0.030 0.000 2.392 142 V HA -0.211 3.911 4.120 0.003 0.000 0.249 142 V C 1.562 177.638 176.094 -0.030 0.000 1.059 142 V CA 2.110 64.416 62.300 0.011 0.000 1.051 142 V CB -0.691 31.163 31.823 0.051 0.000 0.658 142 V HN 0.474 nan 8.190 nan 0.000 0.455 143 D N -0.616 119.779 120.400 -0.008 0.000 2.269 143 D HA -0.090 4.552 4.640 0.003 0.000 0.208 143 D C 2.089 178.359 176.300 -0.050 0.000 0.963 143 D CA 1.423 55.417 54.000 -0.010 0.000 0.864 143 D CB 0.221 41.024 40.800 0.004 0.000 0.936 143 D HN 0.479 nan 8.370 nan 0.000 0.505 144 V N 1.332 121.209 119.914 -0.061 0.000 2.331 144 V HA -0.171 3.951 4.120 0.003 0.000 0.242 144 V C 2.508 178.528 176.094 -0.123 0.000 1.034 144 V CA 0.951 63.203 62.300 -0.080 0.000 1.027 144 V CB -0.254 31.525 31.823 -0.073 0.000 0.667 144 V HN 0.132 nan 8.190 nan 0.000 0.457 145 M N -0.282 119.255 119.600 -0.106 0.000 2.213 145 M HA -0.124 4.358 4.480 0.003 0.000 0.263 145 M C 2.363 178.562 176.300 -0.167 0.000 1.062 145 M CA 1.465 56.703 55.300 -0.104 0.000 1.105 145 M CB -1.256 31.305 32.600 -0.065 0.000 1.385 145 M HN 0.341 nan 8.290 nan 0.000 0.417 146 V N 0.275 120.041 119.914 -0.247 0.000 2.343 146 V HA -0.297 3.825 4.120 0.003 0.000 0.247 146 V C 2.351 178.050 176.094 -0.659 0.000 1.051 146 V CA 2.274 64.334 62.300 -0.401 0.000 1.036 146 V CB -0.403 31.169 31.823 -0.418 0.000 0.654 146 V HN 0.585 nan 8.190 nan 0.000 0.451 147 Q N -0.820 118.528 119.800 -0.753 0.000 2.079 147 Q HA -0.139 4.203 4.340 0.003 0.000 0.200 147 Q C 2.218 178.092 176.000 -0.209 0.000 0.974 147 Q CA 1.919 57.331 55.803 -0.652 0.000 0.840 147 Q CB -0.147 28.409 28.738 -0.304 0.000 0.898 147 Q HN 0.703 nan 8.270 nan 0.000 0.430 148 L N 0.245 121.386 121.223 -0.137 0.000 2.012 148 L HA -0.216 4.126 4.340 0.003 0.000 0.210 148 L C 2.441 179.317 176.870 0.009 0.000 1.073 148 L CA 0.690 55.522 54.840 -0.013 0.000 0.748 148 L CB -0.501 41.571 42.059 0.022 0.000 0.891 148 L HN 0.324 nan 8.230 nan 0.000 0.431 149 L N -0.789 120.408 121.223 -0.044 0.000 2.093 149 L HA -0.235 4.107 4.340 0.003 0.000 0.208 149 L C 2.602 179.464 176.870 -0.014 0.000 1.085 149 L CA 1.691 56.520 54.840 -0.017 0.000 0.755 149 L CB -0.831 41.195 42.059 -0.054 0.000 0.904 149 L HN 0.284 nan 8.230 nan 0.000 0.435 150 H N -0.745 118.228 119.070 -0.162 0.000 2.289 150 H HA -0.230 4.328 4.556 0.003 0.000 0.296 150 H C 2.002 177.282 175.328 -0.080 0.000 1.091 150 H CA 2.233 58.224 56.048 -0.094 0.000 1.274 150 H CB 0.220 29.948 29.762 -0.055 0.000 1.364 150 H HN 0.517 nan 8.280 nan 0.000 0.490 151 Q N -0.804 118.823 119.800 -0.288 0.000 2.119 151 Q HA -0.131 4.210 4.340 0.003 0.000 0.201 151 Q C 1.955 177.672 176.000 -0.471 0.000 0.972 151 Q CA 1.074 56.606 55.803 -0.451 0.000 0.847 151 Q CB 0.108 28.590 28.738 -0.427 0.000 0.903 151 Q HN 0.669 nan 8.270 nan 0.000 0.433 152 H N -1.154 117.855 119.070 -0.102 0.000 2.562 152 H HA 0.094 4.651 4.556 0.003 0.000 0.267 152 H C 2.175 177.447 175.328 -0.093 0.000 0.959 152 H CA 1.244 57.238 56.048 -0.090 0.000 1.204 152 H CB 0.458 30.174 29.762 -0.077 0.000 1.430 152 H HN 0.255 nan 8.280 nan 0.000 0.545 153 S N -0.876 114.818 115.700 -0.009 0.000 2.478 153 S HA 0.122 4.594 4.470 0.003 0.000 0.222 153 S C 1.906 176.485 174.600 -0.035 0.000 1.008 153 S CA 0.643 58.832 58.200 -0.018 0.000 0.928 153 S CB 0.216 63.410 63.200 -0.010 0.000 0.781 153 S HN 0.468 nan 8.310 nan 0.000 0.518 154 G N 1.303 110.054 108.800 -0.082 0.000 2.168 154 G HA2 -0.279 3.683 3.960 0.003 0.000 0.263 154 G HA3 -0.279 3.683 3.960 0.003 0.000 0.263 154 G C 0.269 175.156 174.900 -0.022 0.000 0.977 154 G CA 0.387 45.438 45.100 -0.082 0.000 0.659 154 G HN 1.611 nan 8.290 nan 0.000 0.533 155 V N -1.815 118.119 119.914 0.033 0.000 2.924 155 V HA 0.683 4.805 4.120 0.003 0.000 0.305 155 V C -1.125 175.072 176.094 0.172 0.000 1.073 155 V CA -1.900 60.455 62.300 0.090 0.000 1.098 155 V CB 0.704 32.574 31.823 0.078 0.000 1.000 155 V HN 0.094 nan 8.190 nan 0.000 0.484 156 P HA 0.139 nan 4.420 nan 0.000 0.268 156 P C 0.626 178.028 177.300 0.171 0.000 1.208 156 P CA -0.260 62.936 63.100 0.159 0.000 0.777 156 P CB 0.338 32.103 31.700 0.108 0.000 0.875 157 K N 2.518 123.002 120.400 0.140 0.000 2.209 157 K HA -0.181 4.140 4.320 0.003 0.000 0.204 157 K C 0.921 177.493 176.600 -0.045 0.000 1.048 157 K CA 1.639 57.892 56.287 -0.057 0.000 0.940 157 K CB -0.603 31.845 32.500 -0.088 0.000 0.729 157 K HN 0.399 nan 8.250 nan 0.000 0.451 158 N N 0.843 119.566 118.700 0.038 0.000 2.521 158 N HA -0.070 4.672 4.740 0.003 0.000 0.188 158 N C 0.396 176.015 175.510 0.181 0.000 1.146 158 N CA 0.390 53.495 53.050 0.090 0.000 0.893 158 N CB 0.286 38.834 38.487 0.101 0.000 0.975 158 N HN 0.149 nan 8.380 nan 0.000 0.451 159 K N 0.481 120.948 120.400 0.112 0.000 2.438 159 K HA 0.332 4.654 4.320 0.003 0.000 0.205 159 K C -0.246 176.187 176.600 -0.278 0.000 1.033 159 K CA -0.208 56.133 56.287 0.091 0.000 1.089 159 K CB 1.140 33.708 32.500 0.114 0.000 0.857 159 K HN 0.273 nan 8.250 nan 0.000 0.522 160 I N 1.100 121.527 120.570 -0.239 0.000 2.607 160 I HA 0.407 4.579 4.170 0.003 0.000 0.290 160 I C -1.437 174.594 176.117 -0.144 0.000 1.129 160 I CA -1.096 60.021 61.300 -0.306 0.000 1.042 160 I CB 1.417 39.353 38.000 -0.108 0.000 1.242 160 I HN -0.002 nan 8.210 nan 0.000 0.421 161 I N 3.753 124.188 120.570 -0.225 0.000 3.174 161 I HA 0.933 5.105 4.170 0.003 0.000 0.313 161 I C -0.560 175.527 176.117 -0.050 0.000 1.155 161 I CA -0.897 60.385 61.300 -0.030 0.000 0.977 161 I CB 2.145 40.144 38.000 -0.003 0.000 1.248 161 I HN 0.558 nan 8.210 nan 0.000 0.453 162 G N 2.367 111.176 108.800 0.016 0.000 2.448 162 G HA2 0.578 4.540 3.960 0.003 0.000 0.324 162 G HA3 0.578 4.540 3.960 0.003 0.000 0.324 162 G C -1.223 173.651 174.900 -0.044 0.000 1.203 162 G CA -0.822 44.261 45.100 -0.028 0.000 0.954 162 G HN 0.681 nan 8.290 nan 0.000 0.480 163 L N 1.929 123.101 121.223 -0.084 0.000 2.485 163 L HA 0.586 4.928 4.340 0.003 0.000 0.275 163 L C 0.971 177.673 176.870 -0.281 0.000 1.207 163 L CA 1.881 56.629 54.840 -0.153 0.000 0.855 163 L CB 1.057 43.018 42.059 -0.163 0.000 1.114 163 L HN 0.809 nan 8.230 nan 0.000 0.485 164 G N 2.235 110.844 108.800 -0.318 0.000 4.103 164 G HA2 0.070 4.032 3.960 0.003 0.000 0.123 164 G HA3 0.070 4.032 3.960 0.003 0.000 0.123 164 G C 0.812 175.575 174.900 -0.228 0.000 1.189 164 G CA 0.234 45.065 45.100 -0.448 0.000 1.111 164 G HN 0.925 nan 8.290 nan 0.000 0.399 165 G N 0.900 109.637 108.800 -0.105 0.000 2.422 165 G HA2 0.004 3.966 3.960 0.003 0.000 0.218 165 G HA3 0.004 3.966 3.960 0.003 0.000 0.218 165 G C 1.748 176.607 174.900 -0.069 0.000 1.146 165 G CA 2.018 47.082 45.100 -0.060 0.000 0.769 165 G HN 0.581 nan 8.290 nan 0.000 0.547 166 V N 0.637 120.507 119.914 -0.074 0.000 2.343 166 V HA -0.149 3.973 4.120 0.003 0.000 0.247 166 V C 2.652 178.708 176.094 -0.063 0.000 1.051 166 V CA 1.711 63.973 62.300 -0.064 0.000 1.036 166 V CB -0.446 31.349 31.823 -0.047 0.000 0.654 166 V HN 0.376 nan 8.190 nan 0.000 0.451 167 L N 0.265 121.440 121.223 -0.079 0.000 2.005 167 L HA -0.109 4.232 4.340 0.003 0.000 0.207 167 L C 2.141 179.003 176.870 -0.015 0.000 1.072 167 L CA 2.063 56.871 54.840 -0.053 0.000 0.744 167 L CB -0.976 41.042 42.059 -0.068 0.000 0.895 167 L HN 0.279 nan 8.230 nan 0.000 0.433 168 D N -0.769 119.639 120.400 0.013 0.000 2.117 168 D HA -0.170 4.472 4.640 0.003 0.000 0.197 168 D C 2.122 178.427 176.300 0.009 0.000 0.987 168 D CA 2.034 56.065 54.000 0.051 0.000 0.829 168 D CB -0.293 40.561 40.800 0.090 0.000 0.961 168 D HN 0.578 nan 8.370 nan 0.000 0.460 169 T N -0.785 113.757 114.554 -0.020 0.000 2.915 169 T HA -0.130 4.222 4.350 0.003 0.000 0.269 169 T C 2.081 176.755 174.700 -0.043 0.000 1.071 169 T CA 1.597 63.678 62.100 -0.032 0.000 1.132 169 T CB -0.336 68.490 68.868 -0.070 0.000 0.878 169 T HN 0.105 nan 8.240 nan 0.000 0.479 170 S N 1.732 117.399 115.700 -0.055 0.000 2.383 170 S HA -0.150 4.322 4.470 0.003 0.000 0.229 170 S C 2.195 176.727 174.600 -0.114 0.000 1.030 170 S CA 0.796 58.956 58.200 -0.067 0.000 1.002 170 S CB -0.442 62.712 63.200 -0.076 0.000 0.829 170 S HN 0.464 nan 8.310 nan 0.000 0.467 171 R N 0.735 121.142 120.500 -0.154 0.000 2.062 171 R HA 0.210 4.552 4.340 0.003 0.000 0.231 171 R C 2.386 178.451 176.300 -0.391 0.000 1.136 171 R CA 1.244 57.128 56.100 -0.361 0.000 0.948 171 R CB -1.051 29.145 30.300 -0.173 0.000 0.845 171 R HN 0.445 nan 8.270 nan 0.000 0.430 172 L N 1.266 122.447 121.223 -0.069 0.000 2.017 172 L HA -0.155 4.187 4.340 0.003 0.000 0.208 172 L C 1.474 178.370 176.870 0.043 0.000 1.073 172 L CA 1.918 56.809 54.840 0.085 0.000 0.745 172 L CB -0.368 41.775 42.059 0.140 0.000 0.894 172 L HN 0.027 nan 8.230 nan 0.000 0.432 173 K N -1.659 118.741 120.400 -0.001 0.000 2.032 173 K HA -0.252 4.070 4.320 0.003 0.000 0.209 173 K C 2.158 178.745 176.600 -0.023 0.000 1.048 173 K CA 2.062 58.345 56.287 -0.006 0.000 0.927 173 K CB -0.620 31.876 32.500 -0.007 0.000 0.712 173 K HN 0.327 nan 8.250 nan 0.000 0.441 174 Y N 0.638 120.837 120.300 -0.169 0.000 2.114 174 Y HA -0.283 4.268 4.550 0.003 0.000 0.284 174 Y C 1.914 177.773 175.900 -0.069 0.000 1.143 174 Y CA 1.503 59.501 58.100 -0.170 0.000 1.135 174 Y CB -0.460 37.834 38.460 -0.277 0.000 0.980 174 Y HN 0.095 nan 8.280 nan 0.000 0.499 175 Y N -0.688 119.622 120.300 0.016 0.000 2.165 175 Y HA -0.279 4.273 4.550 0.003 0.000 0.286 175 Y C 2.497 178.323 175.900 -0.123 0.000 1.155 175 Y CA 1.142 59.211 58.100 -0.051 0.000 1.164 175 Y CB -0.362 38.117 38.460 0.030 0.000 0.978 175 Y HN 0.095 nan 8.280 nan 0.000 0.513 176 I N -0.202 120.400 120.570 0.052 0.000 2.315 176 I HA -0.295 3.877 4.170 0.003 0.000 0.248 176 I C 2.607 178.657 176.117 -0.111 0.000 1.117 176 I CA 1.512 62.794 61.300 -0.031 0.000 1.404 176 I CB -0.464 37.520 38.000 -0.028 0.000 1.071 176 I HN 0.245 nan 8.210 nan 0.000 0.419 177 S N 0.258 115.861 115.700 -0.162 0.000 2.399 177 S HA -0.195 4.277 4.470 0.003 0.000 0.231 177 S C 1.953 176.422 174.600 -0.219 0.000 1.022 177 S CA 0.811 58.893 58.200 -0.196 0.000 0.983 177 S CB -0.220 62.855 63.200 -0.209 0.000 0.803 177 S HN 0.380 nan 8.310 nan 0.000 0.480 178 Q N 1.319 120.950 119.800 -0.282 0.000 2.137 178 Q HA 0.129 4.471 4.340 0.003 0.000 0.198 178 Q C 2.130 178.064 176.000 -0.110 0.000 0.960 178 Q CA 1.414 57.084 55.803 -0.222 0.000 0.847 178 Q CB -0.534 28.050 28.738 -0.256 0.000 0.915 178 Q HN 0.624 nan 8.270 nan 0.000 0.448 179 K N 1.082 121.430 120.400 -0.087 0.000 2.057 179 K HA -0.053 4.269 4.320 0.003 0.000 0.207 179 K C 1.748 178.322 176.600 -0.044 0.000 1.049 179 K CA 1.190 57.444 56.287 -0.055 0.000 0.931 179 K CB -0.313 32.158 32.500 -0.049 0.000 0.714 179 K HN 0.176 nan 8.250 nan 0.000 0.440 180 L N 0.144 121.328 121.223 -0.065 0.000 2.591 180 L HA 0.107 4.449 4.340 0.003 0.000 0.228 180 L C 0.184 177.039 176.870 -0.025 0.000 1.133 180 L CA -0.041 54.774 54.840 -0.042 0.000 0.880 180 L CB -0.429 41.556 42.059 -0.123 0.000 1.033 180 L HN 0.326 nan 8.230 nan 0.000 0.450 181 N N 0.868 119.540 118.700 -0.046 0.000 2.727 181 N HA -0.154 4.588 4.740 0.003 0.000 0.251 181 N C -0.648 174.846 175.510 -0.027 0.000 1.040 181 N CA 0.857 53.887 53.050 -0.034 0.000 0.712 181 N CB -0.889 37.593 38.487 -0.008 0.000 0.912 181 N HN 0.281 nan 8.380 nan 0.000 0.545 182 V N -3.785 116.098 119.914 -0.052 0.000 3.074 182 V HA 0.611 4.733 4.120 0.003 0.000 0.314 182 V C 1.041 177.108 176.094 -0.046 0.000 1.117 182 V CA -1.255 61.022 62.300 -0.038 0.000 1.014 182 V CB 1.820 33.614 31.823 -0.047 0.000 1.057 182 V HN 0.271 nan 8.190 nan 0.000 0.438 183 C N 3.947 123.234 119.300 -0.021 0.000 2.590 183 C HA 0.274 4.736 4.460 0.003 0.000 0.411 183 C C -0.409 174.572 174.990 -0.015 0.000 1.420 183 C CA -0.012 59.001 59.018 -0.007 0.000 1.643 183 C CB 0.213 27.956 27.740 0.006 0.000 2.528 183 C HN 0.913 nan 8.230 nan 0.000 0.606 184 P HA -0.145 nan 4.420 nan 0.000 0.216 184 P C 1.649 178.958 177.300 0.016 0.000 1.153 184 P CA 1.358 64.469 63.100 0.019 0.000 0.858 184 P CB -0.026 31.766 31.700 0.154 0.000 0.789 185 R N -0.119 120.394 120.500 0.021 0.000 2.193 185 R HA -0.100 4.242 4.340 0.003 0.000 0.229 185 R C 1.407 177.708 176.300 0.002 0.000 1.110 185 R CA 1.318 57.425 56.100 0.012 0.000 0.988 185 R CB -1.110 29.199 30.300 0.015 0.000 0.871 185 R HN 0.078 nan 8.270 nan 0.000 0.458 186 D N -0.649 119.748 120.400 -0.004 0.000 2.348 186 D HA -0.024 4.618 4.640 0.003 0.000 0.216 186 D C -0.258 176.026 176.300 -0.027 0.000 0.970 186 D CA 0.506 54.500 54.000 -0.009 0.000 0.889 186 D CB 0.245 41.039 40.800 -0.010 0.000 0.912 186 D HN -0.000 nan 8.370 nan 0.000 0.524 187 V N 1.305 121.196 119.914 -0.037 0.000 2.432 187 V HA 0.198 4.320 4.120 0.003 0.000 0.275 187 V C 0.228 176.314 176.094 -0.014 0.000 1.043 187 V CA -0.629 61.644 62.300 -0.044 0.000 0.925 187 V CB 1.313 33.099 31.823 -0.062 0.000 0.985 187 V HN -0.050 nan 8.190 nan 0.000 0.466 188 N N 2.188 120.893 118.700 0.007 0.000 2.319 188 N HA 0.848 5.590 4.740 0.003 0.000 0.305 188 N C -0.831 174.708 175.510 0.048 0.000 1.103 188 N CA -0.275 52.784 53.050 0.016 0.000 0.815 188 N CB 1.936 40.450 38.487 0.045 0.000 1.288 188 N HN 0.901 nan 8.380 nan 0.000 0.493 189 A N 1.533 124.345 122.820 -0.012 0.000 2.608 189 A HA 0.408 4.729 4.320 0.003 0.000 0.292 189 A C -2.021 175.469 177.584 -0.156 0.000 1.066 189 A CA -0.592 51.474 52.037 0.050 0.000 0.676 189 A CB 1.244 20.281 19.000 0.061 0.000 1.277 189 A HN 0.745 nan 8.150 nan 0.000 0.413 190 H N 0.473 119.571 119.070 0.047 0.000 2.658 190 H HA 0.561 5.119 4.556 0.003 0.000 0.337 190 H C -1.318 173.988 175.328 -0.036 0.000 1.009 190 H CA -0.194 55.845 56.048 -0.015 0.000 1.231 190 H CB 1.574 31.279 29.762 -0.095 0.000 1.508 190 H HN 0.504 nan 8.280 nan 0.000 0.517 191 I N 4.129 124.712 120.570 0.021 0.000 2.436 191 I HA 0.285 4.457 4.170 0.003 0.000 0.289 191 I C 0.182 176.291 176.117 -0.013 0.000 1.010 191 I CA -0.935 60.360 61.300 -0.009 0.000 1.098 191 I CB 1.872 39.863 38.000 -0.015 0.000 1.266 191 I HN 0.276 nan 8.210 nan 0.000 0.434 192 V N 2.056 121.947 119.914 -0.038 0.000 3.156 192 V HA 1.010 5.132 4.120 0.003 0.000 0.311 192 V C 0.538 176.495 176.094 -0.229 0.000 1.208 192 V CA 0.312 62.576 62.300 -0.059 0.000 1.063 192 V CB 1.097 32.935 31.823 0.024 0.000 1.098 192 V HN 0.968 nan 8.190 nan 0.000 0.452 193 G N 0.104 108.623 108.800 -0.470 0.000 4.890 193 G HA2 0.228 4.190 3.960 0.003 0.000 0.221 193 G HA3 0.228 4.190 3.960 0.003 0.000 0.221 193 G C 0.403 174.991 174.900 -0.519 0.000 1.472 193 G CA 0.565 45.065 45.100 -1.000 0.000 0.962 193 G HN 2.636 nan 8.290 nan 0.000 0.671 194 A N -1.119 121.525 122.820 -0.293 0.000 2.612 194 A HA 0.672 4.994 4.320 0.003 0.000 0.293 194 A C -0.690 176.876 177.584 -0.029 0.000 1.075 194 A CA 0.524 52.474 52.037 -0.144 0.000 0.680 194 A CB 1.117 20.025 19.000 -0.154 0.000 1.279 194 A HN 1.581 nan 8.150 nan 0.000 0.411 195 H N 0.132 119.148 119.070 -0.090 0.000 2.607 195 H HA 0.590 5.148 4.556 0.004 0.000 0.367 195 H C 0.846 176.137 175.328 -0.062 0.000 1.181 195 H CA 1.155 57.165 56.048 -0.062 0.000 1.402 195 H CB 1.023 30.759 29.762 -0.043 0.000 1.474 195 H HN 2.172 nan 8.280 nan 0.000 0.596 196 G N 2.539 111.150 108.800 -0.315 0.000 2.631 196 G HA2 -0.254 3.708 3.960 0.003 0.000 0.504 196 G HA3 -0.254 3.708 3.960 0.003 0.000 0.504 196 G C 0.498 175.317 174.900 -0.135 0.000 1.306 196 G CA -0.064 44.891 45.100 -0.242 0.000 0.897 196 G HN 0.648 nan 8.290 nan 0.000 0.520 197 N N 0.084 118.722 118.700 -0.104 0.000 2.453 197 N HA -0.034 4.708 4.740 0.003 0.000 0.183 197 N C 1.736 177.210 175.510 -0.061 0.000 1.041 197 N CA 1.102 54.111 53.050 -0.069 0.000 0.900 197 N CB -0.012 38.443 38.487 -0.054 0.000 0.961 197 N HN 0.444 nan 8.380 nan 0.000 0.443 198 K N 0.873 121.228 120.400 -0.076 0.000 2.410 198 K HA 0.131 4.453 4.320 0.003 0.000 0.200 198 K C 0.613 177.151 176.600 -0.102 0.000 1.023 198 K CA -0.195 56.043 56.287 -0.082 0.000 1.149 198 K CB -0.320 32.125 32.500 -0.092 0.000 0.859 198 K HN 0.432 nan 8.250 nan 0.000 0.514 199 M N -0.361 119.186 119.600 -0.088 0.000 2.245 199 M HA 0.027 4.509 4.480 0.003 0.000 0.335 199 M C -0.152 176.093 176.300 -0.091 0.000 1.155 199 M CA 0.464 55.712 55.300 -0.087 0.000 1.055 199 M CB 0.208 32.784 32.600 -0.040 0.000 1.670 199 M HN -0.334 nan 8.290 nan 0.000 0.447 200 V N 5.210 125.061 119.914 -0.106 0.000 2.311 200 V HA 0.317 4.438 4.120 0.003 0.000 0.275 200 V C -0.230 175.809 176.094 -0.092 0.000 1.022 200 V CA -0.632 61.614 62.300 -0.090 0.000 0.830 200 V CB 0.708 32.490 31.823 -0.067 0.000 1.012 200 V HN 0.705 nan 8.190 nan 0.000 0.452 201 L N 6.364 127.496 121.223 -0.151 0.000 2.281 201 L HA 0.415 4.757 4.340 0.003 0.000 0.285 201 L C -0.022 176.697 176.870 -0.251 0.000 1.074 201 L CA 0.322 55.017 54.840 -0.243 0.000 0.817 201 L CB 1.015 42.792 42.059 -0.470 0.000 1.168 201 L HN 0.485 nan 8.230 nan 0.000 0.434 202 L N 4.720 125.881 121.223 -0.103 0.000 2.314 202 L HA 0.288 4.630 4.340 0.003 0.000 0.275 202 L C 1.502 178.420 176.870 0.081 0.000 1.068 202 L CA -0.364 54.498 54.840 0.037 0.000 0.894 202 L CB 0.631 42.795 42.059 0.176 0.000 1.275 202 L HN 0.676 nan 8.230 nan 0.000 0.432 203 K N 2.305 122.705 120.400 -0.001 0.000 2.074 203 K HA -0.229 4.092 4.320 0.003 0.000 0.209 203 K C 2.012 178.708 176.600 0.161 0.000 1.048 203 K CA 1.660 58.043 56.287 0.160 0.000 0.926 203 K CB 0.100 32.741 32.500 0.235 0.000 0.713 203 K HN 0.450 nan 8.250 nan 0.000 0.444 204 R N -0.808 119.759 120.500 0.112 0.000 2.193 204 R HA -0.127 4.215 4.340 0.003 0.000 0.229 204 R C 0.655 176.884 176.300 -0.118 0.000 1.110 204 R CA 1.339 57.425 56.100 -0.024 0.000 0.988 204 R CB 0.025 30.256 30.300 -0.114 0.000 0.871 204 R HN 0.290 nan 8.270 nan 0.000 0.458 205 Y N -0.392 119.951 120.300 0.071 0.000 2.658 205 Y HA 0.303 4.855 4.550 0.003 0.000 0.276 205 Y C -0.225 175.769 175.900 0.157 0.000 1.167 205 Y CA -0.478 57.675 58.100 0.088 0.000 1.230 205 Y CB 0.485 38.973 38.460 0.047 0.000 1.144 205 Y HN -0.090 nan 8.280 nan 0.000 0.529 206 I N 1.186 121.890 120.570 0.222 0.000 2.396 206 I HA 0.320 4.492 4.170 0.003 0.000 0.292 206 I C 0.204 176.391 176.117 0.117 0.000 0.999 206 I CA -0.344 61.061 61.300 0.175 0.000 1.310 206 I CB 1.302 39.403 38.000 0.168 0.000 1.404 206 I HN 0.076 nan 8.210 nan 0.000 0.496 207 T N 1.754 116.361 114.554 0.088 0.000 2.896 207 T HA 0.605 4.957 4.350 0.003 0.000 0.297 207 T C 0.002 174.691 174.700 -0.018 0.000 1.108 207 T CA -0.628 61.506 62.100 0.056 0.000 1.004 207 T CB 2.328 71.246 68.868 0.084 0.000 1.159 207 T HN 0.216 nan 8.240 nan 0.000 0.499 208 V N -0.184 119.696 119.914 -0.057 0.000 3.368 208 V HA 0.244 4.366 4.120 0.003 0.000 0.255 208 V C -1.524 174.564 176.094 -0.009 0.000 1.466 208 V CA -0.368 61.834 62.300 -0.164 0.000 1.095 208 V CB -0.761 30.683 31.823 -0.632 0.000 0.899 208 V HN 0.676 nan 8.190 nan 0.000 0.440 209 P HA -0.048 nan 4.420 nan 0.000 0.314 209 P C 0.856 178.281 177.300 0.209 0.000 1.376 209 P CA 0.506 63.682 63.100 0.126 0.000 0.821 209 P CB 0.044 31.790 31.700 0.078 0.000 1.691 210 Q N -1.026 118.866 119.800 0.155 0.000 1.953 210 Q HA -0.376 3.966 4.340 0.003 0.000 0.150 210 Q C 1.528 177.592 176.000 0.107 0.000 1.568 210 Q CA 2.692 58.563 55.803 0.113 0.000 1.370 210 Q CB -1.832 26.946 28.738 0.068 0.000 1.438 210 Q HN 0.593 nan 8.270 nan 0.000 0.795 211 E N -1.429 118.843 120.200 0.119 0.000 2.110 211 E HA -0.155 4.197 4.350 0.003 0.000 0.193 211 E C 1.546 178.105 176.600 -0.068 0.000 0.988 211 E CA 1.373 57.774 56.400 0.001 0.000 0.804 211 E CB -0.268 29.396 29.700 -0.059 0.000 0.745 211 E HN 0.530 nan 8.360 nan 0.000 0.458 212 F N 0.588 120.543 119.950 0.008 0.000 2.325 212 F HA -0.051 4.478 4.527 0.003 0.000 0.299 212 F C 2.127 177.928 175.800 0.001 0.000 1.090 212 F CA 0.656 58.658 58.000 0.005 0.000 1.392 212 F CB -0.161 38.843 39.000 0.007 0.000 1.053 212 F HN -0.036 nan 8.300 nan 0.000 0.521 213 I N -0.198 120.475 120.570 0.171 0.000 2.233 213 I HA -0.274 3.898 4.170 0.003 0.000 0.243 213 I C 2.036 178.180 176.117 0.045 0.000 1.093 213 I CA 0.893 62.248 61.300 0.090 0.000 1.380 213 I CB -0.554 37.492 38.000 0.076 0.000 1.067 213 I HN 0.045 nan 8.210 nan 0.000 0.413 214 N N 1.327 120.044 118.700 0.029 0.000 2.091 214 N HA -0.206 4.536 4.740 0.003 0.000 0.193 214 N C 1.350 176.850 175.510 -0.016 0.000 1.021 214 N CA 1.397 54.447 53.050 0.000 0.000 0.862 214 N CB -0.659 37.820 38.487 -0.013 0.000 1.018 214 N HN 0.346 nan 8.380 nan 0.000 0.429 215 N N 1.179 119.858 118.700 -0.035 0.000 2.461 215 N HA 0.001 4.743 4.740 0.003 0.000 0.188 215 N C -0.146 175.354 175.510 -0.016 0.000 1.134 215 N CA 0.240 53.261 53.050 -0.049 0.000 0.878 215 N CB 0.239 38.656 38.487 -0.117 0.000 0.972 215 N HN 0.182 nan 8.380 nan 0.000 0.456 219 I N 0.704 121.325 120.570 0.086 0.000 2.775 219 I HA 0.447 4.619 4.170 0.003 0.000 0.295 219 I C -0.723 175.408 176.117 0.024 0.000 1.287 219 I CA -0.222 61.102 61.300 0.039 0.000 1.029 219 I CB 2.332 40.348 38.000 0.026 0.000 1.282 219 I HN 0.093 nan 8.210 nan 0.000 0.426 220 S N 3.920 119.615 115.700 -0.008 0.000 2.651 220 S HA 0.381 4.853 4.470 0.003 0.000 0.291 220 S C 0.459 175.035 174.600 -0.039 0.000 1.141 220 S CA -0.659 57.532 58.200 -0.014 0.000 1.027 220 S CB 1.764 64.953 63.200 -0.019 0.000 1.043 220 S HN 0.668 nan 8.310 nan 0.000 0.530 221 D N 1.573 121.957 120.400 -0.026 0.000 2.123 221 D HA -0.126 4.516 4.640 0.003 0.000 0.196 221 D C 2.147 178.402 176.300 -0.075 0.000 0.992 221 D CA 1.828 55.806 54.000 -0.037 0.000 0.833 221 D CB -0.589 40.212 40.800 0.000 0.000 0.954 221 D HN 0.732 nan 8.370 nan 0.000 0.455 222 A N 1.167 123.953 122.820 -0.055 0.000 1.902 222 A HA -0.142 4.180 4.320 0.003 0.000 0.217 222 A C 1.366 178.891 177.584 -0.098 0.000 1.181 222 A CA 0.858 52.858 52.037 -0.062 0.000 0.623 222 A CB -0.311 18.666 19.000 -0.038 0.000 0.818 222 A HN 0.196 nan 8.150 nan 0.000 0.443 226 E N 1.353 121.259 120.200 -0.489 0.000 2.077 226 E HA -0.188 4.164 4.350 0.003 0.000 0.193 226 E C 1.995 178.509 176.600 -0.142 0.000 0.989 226 E CA 1.545 57.798 56.400 -0.245 0.000 0.800 226 E CB 0.134 29.805 29.700 -0.048 0.000 0.746 226 E HN 0.499 nan 8.360 nan 0.000 0.452 227 A N 0.743 123.473 122.820 -0.149 0.000 1.930 227 A HA -0.144 4.178 4.320 0.003 0.000 0.217 227 A C 2.108 179.630 177.584 -0.102 0.000 1.175 227 A CA 1.037 53.015 52.037 -0.098 0.000 0.627 227 A CB -0.496 18.443 19.000 -0.102 0.000 0.815 227 A HN 0.285 nan 8.150 nan 0.000 0.443 228 I N -1.290 119.183 120.570 -0.162 0.000 2.315 228 I HA -0.220 3.952 4.170 0.003 0.000 0.248 228 I C 2.118 178.309 176.117 0.123 0.000 1.117 228 I CA 0.983 62.238 61.300 -0.076 0.000 1.404 228 I CB -0.315 37.641 38.000 -0.073 0.000 1.071 228 I HN 0.258 nan 8.210 nan 0.000 0.419 229 F N 0.932 120.915 119.950 0.055 0.000 2.102 229 F HA -0.244 4.284 4.527 0.002 0.000 0.298 229 F C 2.323 178.153 175.800 0.049 0.000 1.105 229 F CA 1.485 59.522 58.000 0.062 0.000 1.239 229 F CB -1.282 37.746 39.000 0.048 0.000 0.991 229 F HN 0.140 nan 8.300 nan 0.000 0.474 230 D N -0.428 120.097 120.400 0.210 0.000 2.144 230 D HA -0.150 4.492 4.640 0.003 0.000 0.200 230 D C 2.442 178.790 176.300 0.080 0.000 0.978 230 D CA 0.873 54.942 54.000 0.114 0.000 0.833 230 D CB -0.010 40.827 40.800 0.061 0.000 0.961 230 D HN 0.041 nan 8.370 nan 0.000 0.470 231 R N -0.567 119.964 120.500 0.051 0.000 2.096 231 R HA -0.103 4.239 4.340 0.003 0.000 0.235 231 R C 1.849 178.242 176.300 0.156 0.000 1.127 231 R CA 1.619 57.724 56.100 0.009 0.000 0.968 231 R CB -0.252 29.930 30.300 -0.198 0.000 0.861 231 R HN 0.137 nan 8.270 nan 0.000 0.440 232 T N 0.353 115.062 114.554 0.259 0.000 2.674 232 T HA -0.113 4.239 4.350 0.003 0.000 0.265 232 T C 1.814 176.612 174.700 0.164 0.000 1.039 232 T CA 1.584 63.861 62.100 0.295 0.000 1.150 232 T CB -0.174 68.866 68.868 0.287 0.000 0.864 232 T HN 0.042 nan 8.240 nan 0.000 0.427 233 V N 2.031 122.017 119.914 0.120 0.000 2.392 233 V HA -0.174 3.948 4.120 0.003 0.000 0.249 233 V C 1.649 177.767 176.094 0.040 0.000 1.059 233 V CA 1.759 64.095 62.300 0.060 0.000 1.051 233 V CB -0.710 31.138 31.823 0.043 0.000 0.658 233 V HN 0.535 nan 8.190 nan 0.000 0.455 234 N N -1.116 117.616 118.700 0.052 0.000 2.270 234 N HA 0.004 4.746 4.740 0.003 0.000 0.198 234 N C 1.434 176.967 175.510 0.038 0.000 1.117 234 N CA 0.326 53.393 53.050 0.028 0.000 0.845 234 N CB 0.280 38.777 38.487 0.017 0.000 0.980 234 N HN 0.306 nan 8.380 nan 0.000 0.486 235 T N 0.288 114.888 114.554 0.076 0.000 2.746 235 T HA -0.152 4.200 4.350 0.003 0.000 0.267 235 T C 2.132 176.862 174.700 0.050 0.000 1.039 235 T CA 1.373 63.532 62.100 0.098 0.000 1.142 235 T CB -0.201 68.765 68.868 0.164 0.000 0.866 235 T HN 0.374 nan 8.240 nan 0.000 0.444 236 A N 1.274 124.112 122.820 0.030 0.000 1.908 236 A HA -0.052 4.270 4.320 0.003 0.000 0.218 236 A C 2.227 179.813 177.584 0.003 0.000 1.181 236 A CA 1.421 53.465 52.037 0.013 0.000 0.627 236 A CB -0.844 18.156 19.000 0.001 0.000 0.818 236 A HN 0.423 nan 8.150 nan 0.000 0.445 237 L N 0.154 121.375 121.223 -0.003 0.000 2.083 237 L HA -0.147 4.195 4.340 0.003 0.000 0.209 237 L C 2.250 179.109 176.870 -0.019 0.000 1.083 237 L CA 2.664 57.497 54.840 -0.012 0.000 0.752 237 L CB -0.674 41.377 42.059 -0.014 0.000 0.899 237 L HN 0.622 nan 8.230 nan 0.000 0.433 238 E N -0.421 119.773 120.200 -0.010 0.000 2.077 238 E HA -0.247 4.105 4.350 0.003 0.000 0.193 238 E C 2.208 178.789 176.600 -0.031 0.000 0.989 238 E CA 1.831 58.219 56.400 -0.020 0.000 0.800 238 E CB -0.208 29.491 29.700 -0.003 0.000 0.746 238 E HN 0.651 nan 8.360 nan 0.000 0.452 239 I N 0.209 120.770 120.570 -0.016 0.000 2.286 239 I HA -0.214 3.958 4.170 0.003 0.000 0.245 239 I C 2.344 178.440 176.117 -0.035 0.000 1.104 239 I CA 0.421 61.707 61.300 -0.024 0.000 1.397 239 I CB -0.030 37.959 38.000 -0.018 0.000 1.072 239 I HN 0.041 nan 8.210 nan 0.000 0.417 240 V N 1.283 121.182 119.914 -0.025 0.000 2.332 240 V HA -0.274 3.848 4.120 0.003 0.000 0.248 240 V C 2.033 178.079 176.094 -0.079 0.000 1.055 240 V CA 1.869 64.157 62.300 -0.020 0.000 1.038 240 V CB -0.798 31.024 31.823 -0.002 0.000 0.651 240 V HN 0.465 nan 8.190 nan 0.000 0.450 241 N N 0.009 118.641 118.700 -0.112 0.000 2.381 241 N HA -0.018 4.724 4.740 0.003 0.000 0.182 241 N C 1.391 176.677 175.510 -0.373 0.000 1.025 241 N CA 0.895 53.823 53.050 -0.204 0.000 0.888 241 N CB -0.245 38.167 38.487 -0.125 0.000 0.965 241 N HN 0.419 nan 8.380 nan 0.000 0.438 242 L N -0.320 120.754 121.223 -0.248 0.000 2.612 242 L HA 0.099 4.441 4.340 0.003 0.000 0.230 242 L C -0.391 176.389 176.870 -0.151 0.000 1.140 242 L CA 0.162 54.872 54.840 -0.217 0.000 0.896 242 L CB -0.643 41.367 42.059 -0.082 0.000 1.065 242 L HN 0.285 nan 8.230 nan 0.000 0.447 243 H N -1.741 117.332 119.070 0.005 0.000 2.886 243 H HA -0.123 4.435 4.556 0.003 0.000 0.294 243 H C 0.231 175.564 175.328 0.008 0.000 1.246 243 H CA 0.138 56.190 56.048 0.008 0.000 1.142 243 H CB -1.262 28.505 29.762 0.007 0.000 1.358 243 H HN 0.521 nan 8.280 nan 0.000 0.406 244 A N 0.107 122.970 122.820 0.071 0.000 2.437 244 A HA 0.804 5.126 4.320 0.003 0.000 0.292 244 A C -0.264 177.343 177.584 0.037 0.000 1.173 244 A CA -0.056 52.005 52.037 0.041 0.000 0.785 244 A CB 2.164 21.159 19.000 -0.008 0.000 1.351 244 A HN 0.247 nan 8.150 nan 0.000 0.431 245 S N 0.978 116.701 115.700 0.038 0.000 2.498 245 S HA 0.645 5.117 4.470 0.003 0.000 0.317 245 S C -2.702 171.882 174.600 -0.027 0.000 1.090 245 S CA -1.393 56.863 58.200 0.094 0.000 1.089 245 S CB 1.144 64.508 63.200 0.273 0.000 0.997 245 S HN 0.470 nan 8.310 nan 0.000 0.470 246 P HA 0.215 nan 4.420 nan 0.000 0.219 246 P C -0.379 176.913 177.300 -0.014 0.000 1.832 246 P CA -0.347 62.709 63.100 -0.074 0.000 1.014 246 P CB -0.898 30.791 31.700 -0.018 0.000 1.939 247 Y N -1.359 118.940 120.300 -0.000 0.000 2.458 247 Y HA 0.185 4.737 4.550 0.003 0.000 0.254 247 Y C 1.581 177.475 175.900 -0.010 0.000 1.120 247 Y CA -0.336 57.763 58.100 -0.002 0.000 1.282 247 Y CB -0.744 37.714 38.460 -0.004 0.000 1.109 247 Y HN -0.191 nan 8.280 nan 0.000 0.526 248 V N 1.258 121.049 119.914 -0.206 0.000 2.283 248 V HA -0.209 3.913 4.120 0.003 0.000 0.243 248 V C 2.768 178.837 176.094 -0.042 0.000 1.039 248 V CA 2.002 64.247 62.300 -0.092 0.000 1.016 248 V CB -1.112 30.597 31.823 -0.190 0.000 0.650 248 V HN 0.563 nan 8.190 nan 0.000 0.449 249 A N 0.498 123.275 122.820 -0.072 0.000 1.902 249 A HA -0.095 4.227 4.320 0.003 0.000 0.217 249 A C 0.543 178.114 177.584 -0.021 0.000 1.181 249 A CA 1.895 53.897 52.037 -0.058 0.000 0.623 249 A CB -1.892 17.059 19.000 -0.082 0.000 0.818 249 A HN 0.526 nan 8.150 nan 0.000 0.443 250 P HA -0.202 nan 4.420 nan 0.000 0.215 250 P C 1.778 179.092 177.300 0.023 0.000 1.157 250 P CA 2.151 65.264 63.100 0.023 0.000 0.874 250 P CB -0.136 31.601 31.700 0.063 0.000 0.790 251 A N -0.167 122.681 122.820 0.047 0.000 1.877 251 A HA -0.149 4.173 4.320 0.003 0.000 0.216 251 A C 2.346 179.944 177.584 0.023 0.000 1.186 251 A CA 2.320 54.384 52.037 0.045 0.000 0.620 251 A CB -1.632 17.412 19.000 0.073 0.000 0.822 251 A HN 0.208 nan 8.150 nan 0.000 0.443 252 A N -0.297 122.528 122.820 0.009 0.000 1.930 252 A HA 0.204 4.526 4.320 0.003 0.000 0.217 252 A C 2.500 180.082 177.584 -0.004 0.000 1.175 252 A CA 1.979 54.015 52.037 -0.001 0.000 0.627 252 A CB -0.986 18.002 19.000 -0.019 0.000 0.815 252 A HN 1.051 nan 8.150 nan 0.000 0.443 253 A N 0.082 122.895 122.820 -0.012 0.000 1.877 253 A HA -0.112 4.210 4.320 0.003 0.000 0.216 253 A C 2.101 179.683 177.584 -0.003 0.000 1.186 253 A CA 1.607 53.633 52.037 -0.017 0.000 0.620 253 A CB -0.639 18.338 19.000 -0.037 0.000 0.822 253 A HN 0.492 nan 8.150 nan 0.000 0.443 254 I N -0.035 120.537 120.570 0.003 0.000 2.226 254 I HA -0.229 3.943 4.170 0.003 0.000 0.245 254 I C 2.033 178.173 176.117 0.038 0.000 1.100 254 I CA 0.868 62.179 61.300 0.018 0.000 1.374 254 I CB -0.232 37.778 38.000 0.016 0.000 1.057 254 I HN 0.238 nan 8.210 nan 0.000 0.413 255 I N 0.539 121.128 120.570 0.032 0.000 2.394 255 I HA -0.241 3.931 4.170 0.003 0.000 0.251 255 I C 2.491 178.631 176.117 0.040 0.000 1.136 255 I CA 1.410 62.734 61.300 0.039 0.000 1.425 255 I CB -1.248 36.770 38.000 0.030 0.000 1.079 255 I HN 0.393 nan 8.210 nan 0.000 0.425 256 E N 0.844 121.060 120.200 0.028 0.000 2.077 256 E HA -0.221 4.131 4.350 0.003 0.000 0.193 256 E C 2.336 178.961 176.600 0.041 0.000 0.989 256 E CA 1.208 57.623 56.400 0.026 0.000 0.800 256 E CB 0.043 29.750 29.700 0.012 0.000 0.746 256 E HN 0.369 nan 8.360 nan 0.000 0.452 257 M N 0.302 119.935 119.600 0.055 0.000 2.067 257 M HA -0.125 4.357 4.480 0.003 0.000 0.260 257 M C 2.472 178.846 176.300 0.125 0.000 1.069 257 M CA 1.725 57.080 55.300 0.091 0.000 1.117 257 M CB -0.197 32.466 32.600 0.105 0.000 1.334 257 M HN 0.199 nan 8.290 nan 0.000 0.407 258 A N -0.117 122.781 122.820 0.130 0.000 1.902 258 A HA -0.227 4.095 4.320 0.003 0.000 0.217 258 A C 2.041 179.702 177.584 0.128 0.000 1.181 258 A CA 2.026 54.158 52.037 0.158 0.000 0.623 258 A CB -0.856 18.224 19.000 0.133 0.000 0.818 258 A HN 0.595 nan 8.150 nan 0.000 0.443 259 E N -0.493 119.754 120.200 0.079 0.000 2.106 259 E HA -0.161 4.191 4.350 0.003 0.000 0.192 259 E C 2.158 178.770 176.600 0.021 0.000 0.984 259 E CA 1.193 57.620 56.400 0.046 0.000 0.806 259 E CB -0.165 29.553 29.700 0.031 0.000 0.750 259 E HN 0.539 nan 8.360 nan 0.000 0.458 260 S N -0.773 114.943 115.700 0.026 0.000 2.382 260 S HA -0.200 4.272 4.470 0.003 0.000 0.228 260 S C 1.776 176.350 174.600 -0.043 0.000 1.027 260 S CA 1.238 59.437 58.200 -0.003 0.000 0.991 260 S CB -0.451 62.757 63.200 0.014 0.000 0.823 260 S HN 0.537 nan 8.310 nan 0.000 0.469 261 Y N 1.805 121.997 120.300 -0.180 0.000 2.114 261 Y HA -0.023 4.529 4.550 0.003 0.000 0.284 261 Y C 1.939 177.721 175.900 -0.197 0.000 1.143 261 Y CA 1.768 59.676 58.100 -0.319 0.000 1.135 261 Y CB -0.568 37.513 38.460 -0.632 0.000 0.980 261 Y HN 0.225 nan 8.280 nan 0.000 0.499 262 L N 0.087 121.221 121.223 -0.149 0.000 2.083 262 L HA -0.203 4.139 4.340 0.003 0.000 0.209 262 L C 1.930 178.689 176.870 -0.185 0.000 1.083 262 L CA 1.685 56.425 54.840 -0.168 0.000 0.752 262 L CB -0.361 41.706 42.059 0.013 0.000 0.899 262 L HN 0.174 nan 8.230 nan 0.000 0.433 263 K N -0.894 119.427 120.400 -0.132 0.000 2.358 263 K HA 0.015 4.337 4.320 0.003 0.000 0.197 263 K C -0.124 176.408 176.600 -0.114 0.000 1.025 263 K CA -0.008 56.220 56.287 -0.099 0.000 1.104 263 K CB 0.338 32.807 32.500 -0.052 0.000 0.855 263 K HN 0.002 nan 8.250 nan 0.000 0.531 264 D N 1.187 121.486 120.400 -0.169 0.000 2.689 264 D HA -0.184 4.458 4.640 0.003 0.000 0.237 264 D C 0.323 176.571 176.300 -0.086 0.000 1.148 264 D CA 0.309 54.220 54.000 -0.149 0.000 0.656 264 D CB -1.156 39.558 40.800 -0.143 0.000 1.050 264 D HN 0.228 nan 8.370 nan 0.000 0.426 265 L N 0.501 121.683 121.223 -0.067 0.000 2.240 265 L HA 0.011 4.352 4.340 0.003 0.000 0.211 265 L C 1.623 178.477 176.870 -0.026 0.000 1.106 265 L CA 0.984 55.802 54.840 -0.037 0.000 0.793 265 L CB -0.280 41.765 42.059 -0.023 0.000 0.927 265 L HN 0.244 nan 8.230 nan 0.000 0.446 266 K N 0.225 120.608 120.400 -0.029 0.000 3.071 266 K HA -0.186 4.136 4.320 0.003 0.000 0.265 266 K C -0.198 176.404 176.600 0.003 0.000 1.060 266 K CA 0.550 56.829 56.287 -0.013 0.000 0.767 266 K CB -1.623 30.869 32.500 -0.013 0.000 1.241 266 K HN 0.335 nan 8.250 nan 0.000 0.486 267 K N 0.874 121.277 120.400 0.006 0.000 2.355 267 K HA 0.159 4.481 4.320 0.003 0.000 0.270 267 K C 0.410 177.026 176.600 0.027 0.000 1.003 267 K CA -0.248 56.049 56.287 0.016 0.000 0.957 267 K CB 0.897 33.406 32.500 0.014 0.000 0.939 267 K HN -0.063 nan 8.250 nan 0.000 0.482 268 V N 5.571 125.505 119.914 0.033 0.000 2.405 268 V HA 0.194 4.316 4.120 0.003 0.000 0.264 268 V C -0.046 176.068 176.094 0.033 0.000 1.048 268 V CA -0.155 62.173 62.300 0.047 0.000 0.966 268 V CB -0.249 31.615 31.823 0.068 0.000 1.015 268 V HN 0.513 nan 8.190 nan 0.000 0.477 269 L N 5.962 127.206 121.223 0.036 0.000 2.431 269 L HA 0.600 4.941 4.340 0.003 0.000 0.266 269 L C -0.589 176.297 176.870 0.026 0.000 0.978 269 L CA -0.588 54.262 54.840 0.017 0.000 0.822 269 L CB 2.620 44.695 42.059 0.026 0.000 1.310 269 L HN 0.422 nan 8.230 nan 0.000 0.409 270 I N 2.057 122.626 120.570 -0.002 0.000 2.352 270 I HA 0.354 4.526 4.170 0.003 0.000 0.290 270 I C -0.480 175.641 176.117 0.006 0.000 1.036 270 I CA -0.045 61.264 61.300 0.014 0.000 1.336 270 I CB 0.726 38.720 38.000 -0.009 0.000 1.407 270 I HN 0.541 nan 8.210 nan 0.000 0.497 271 C N 3.259 122.576 119.300 0.030 0.000 3.171 271 C HA 0.396 4.858 4.460 0.003 0.000 0.308 271 C C 0.306 175.323 174.990 0.045 0.000 1.334 271 C CA -0.828 58.206 59.018 0.026 0.000 1.473 271 C CB 1.948 29.719 27.740 0.051 0.000 1.866 271 C HN 0.701 nan 8.230 nan 0.000 0.465 272 S N 0.908 116.641 115.700 0.055 0.000 2.505 272 S HA 0.576 5.048 4.470 0.003 0.000 0.276 272 S C -0.243 174.471 174.600 0.190 0.000 1.274 272 S CA 0.368 58.641 58.200 0.121 0.000 1.053 272 S CB 0.179 63.462 63.200 0.138 0.000 0.919 272 S HN 0.851 nan 8.310 nan 0.000 0.490 273 T N 4.045 118.638 114.554 0.064 0.000 2.868 273 T HA 0.412 4.764 4.350 0.003 0.000 0.306 273 T C -1.161 173.037 174.700 -0.836 0.000 1.224 273 T CA -0.726 61.216 62.100 -0.264 0.000 1.012 273 T CB 0.873 69.665 68.868 -0.127 0.000 1.221 273 T HN 0.558 nan 8.240 nan 0.000 0.499 274 L N 4.352 124.667 121.223 -1.513 0.000 2.534 274 L HA 0.413 4.755 4.340 0.003 0.000 0.271 274 L C -0.723 175.885 176.870 -0.437 0.000 1.178 274 L CA 0.424 54.528 54.840 -1.228 0.000 0.907 274 L CB -0.344 41.138 42.059 -0.960 0.000 1.164 274 L HN 0.525 nan 8.230 nan 0.000 0.482 275 L N 6.127 127.219 121.223 -0.217 0.000 2.305 275 L HA 0.317 4.659 4.340 0.003 0.000 0.281 275 L C 0.539 177.401 176.870 -0.013 0.000 1.085 275 L CA -0.080 54.744 54.840 -0.027 0.000 0.813 275 L CB 0.592 42.729 42.059 0.131 0.000 1.157 275 L HN 0.657 nan 8.230 nan 0.000 0.436 276 E N 2.284 122.474 120.200 -0.016 0.000 3.167 276 E HA 0.281 4.632 4.350 0.003 0.000 0.210 276 E C 0.796 177.391 176.600 -0.009 0.000 1.004 276 E CA 0.124 56.518 56.400 -0.010 0.000 1.256 276 E CB 0.927 30.610 29.700 -0.029 0.000 1.193 276 E HN 1.011 nan 8.360 nan 0.000 0.448 277 G N 0.908 109.715 108.800 0.012 0.000 2.296 277 G HA2 -0.224 3.738 3.960 0.003 0.000 0.188 277 G HA3 -0.224 3.738 3.960 0.003 0.000 0.188 277 G C 0.194 175.067 174.900 -0.046 0.000 1.000 277 G CA -0.740 44.353 45.100 -0.011 0.000 0.672 277 G HN 0.213 nan 8.290 nan 0.000 0.483 278 Q N -0.494 119.266 119.800 -0.067 0.000 2.330 278 Q HA 0.519 4.861 4.340 0.003 0.000 0.279 278 Q C 0.624 176.535 176.000 -0.147 0.000 1.024 278 Q CA 0.256 55.905 55.803 -0.258 0.000 0.900 278 Q CB -0.021 28.523 28.738 -0.323 0.000 1.221 278 Q HN 0.622 nan 8.270 nan 0.000 0.396 279 Y N 0.009 120.203 120.300 -0.177 0.000 4.604 279 Y HA -0.287 4.265 4.550 0.004 0.000 0.230 279 Y C 1.219 177.080 175.900 -0.065 0.000 1.066 279 Y CA 0.972 58.922 58.100 -0.251 0.000 1.990 279 Y CB -2.070 35.946 38.460 -0.740 0.000 1.619 279 Y HN 0.984 nan 8.280 nan 0.000 0.649 280 G N -1.197 107.604 108.800 0.002 0.000 2.148 280 G HA2 -0.315 3.647 3.960 0.003 0.000 0.254 280 G HA3 -0.315 3.647 3.960 0.003 0.000 0.254 280 G C -0.154 174.643 174.900 -0.172 0.000 0.981 280 G CA 0.343 45.394 45.100 -0.082 0.000 0.670 280 G HN 0.708 nan 8.290 nan 0.000 0.528 281 H N 0.013 119.132 119.070 0.081 0.000 2.495 281 H HA 0.684 5.241 4.556 0.003 0.000 0.348 281 H C -0.416 174.962 175.328 0.083 0.000 1.113 281 H CA 0.151 56.269 56.048 0.117 0.000 1.195 281 H CB 2.107 32.001 29.762 0.221 0.000 1.521 281 H HN 0.205 nan 8.280 nan 0.000 0.509 282 S N 1.965 117.770 115.700 0.176 0.000 2.632 282 S HA 0.272 4.744 4.470 0.003 0.000 0.289 282 S C -0.843 173.835 174.600 0.130 0.000 1.115 282 S CA -0.872 57.397 58.200 0.114 0.000 0.889 282 S CB 2.130 65.365 63.200 0.059 0.000 1.116 282 S HN 0.755 nan 8.310 nan 0.000 0.486 286 F N 4.002 123.967 119.950 0.024 0.000 2.404 286 F HA 0.840 5.368 4.527 0.003 0.000 0.339 286 F C 0.909 176.696 175.800 -0.021 0.000 1.105 286 F CA -0.160 57.842 58.000 0.003 0.000 1.087 286 F CB 1.766 40.753 39.000 -0.022 0.000 1.143 286 F HN 0.469 nan 8.300 nan 0.000 0.491 287 G N 0.540 109.412 108.800 0.120 0.000 2.690 287 G HA2 0.510 4.472 3.960 0.003 0.000 0.291 287 G HA3 0.510 4.472 3.960 0.003 0.000 0.291 287 G C -0.922 173.999 174.900 0.035 0.000 1.403 287 G CA -0.829 44.278 45.100 0.012 0.000 0.864 287 G HN 0.853 nan 8.290 nan 0.000 0.480 288 G N -0.563 108.208 108.800 -0.048 0.000 2.361 288 G HA2 0.512 4.474 3.960 0.003 0.000 0.260 288 G HA3 0.512 4.474 3.960 0.003 0.000 0.260 288 G C -0.150 174.790 174.900 0.067 0.000 1.261 288 G CA 0.602 45.699 45.100 -0.005 0.000 0.897 288 G HN 0.826 nan 8.290 nan 0.000 0.499 289 T N 3.243 117.861 114.554 0.105 0.000 2.885 289 T HA 0.559 4.911 4.350 0.003 0.000 0.322 289 T C -2.954 171.824 174.700 0.130 0.000 1.387 289 T CA -1.041 61.158 62.100 0.165 0.000 1.041 289 T CB 2.254 71.298 68.868 0.293 0.000 1.287 289 T HN 0.283 nan 8.240 nan 0.000 0.491 290 P HA 0.283 nan 4.420 nan 0.000 0.264 290 P C -0.476 176.881 177.300 0.096 0.000 1.193 290 P CA -0.018 63.161 63.100 0.132 0.000 0.763 290 P CB 0.382 32.197 31.700 0.192 0.000 0.810 291 V N 1.511 121.472 119.914 0.078 0.000 3.141 291 V HA 0.621 4.742 4.120 0.003 0.000 0.312 291 V C -0.516 175.615 176.094 0.062 0.000 1.157 291 V CA -1.133 61.207 62.300 0.066 0.000 1.041 291 V CB 2.188 34.052 31.823 0.069 0.000 1.071 291 V HN 0.182 nan 8.190 nan 0.000 0.441 292 V N 2.949 122.895 119.914 0.053 0.000 2.370 292 V HA 0.480 4.602 4.120 0.003 0.000 0.283 292 V C -0.185 175.938 176.094 0.048 0.000 1.023 292 V CA -0.356 61.970 62.300 0.044 0.000 0.857 292 V CB 1.147 32.988 31.823 0.031 0.000 0.985 292 V HN 0.731 nan 8.190 nan 0.000 0.443 293 L N 5.146 126.394 121.223 0.042 0.000 2.287 293 L HA 0.861 5.203 4.340 0.003 0.000 0.287 293 L C 0.697 177.558 176.870 -0.014 0.000 1.022 293 L CA 0.072 54.931 54.840 0.033 0.000 0.814 293 L CB 1.358 43.447 42.059 0.049 0.000 1.217 293 L HN 0.813 nan 8.230 nan 0.000 0.420 294 G N 0.876 109.653 108.800 -0.038 0.000 2.947 294 G HA2 0.493 4.455 3.960 0.003 0.000 0.293 294 G HA3 0.493 4.455 3.960 0.003 0.000 0.293 294 G C 0.436 175.207 174.900 -0.216 0.000 1.243 294 G CA 0.230 45.265 45.100 -0.108 0.000 0.802 294 G HN 0.507 nan 8.290 nan 0.000 0.560 295 A N -0.423 122.244 122.820 -0.254 0.000 2.019 295 A HA 0.020 4.342 4.320 0.003 0.000 0.219 295 A C 1.587 179.055 177.584 -0.194 0.000 1.164 295 A CA 1.483 53.297 52.037 -0.372 0.000 0.644 295 A CB -0.322 18.531 19.000 -0.244 0.000 0.805 295 A HN 0.405 nan 8.150 nan 0.000 0.449 296 N N -0.335 118.339 118.700 -0.043 0.000 2.276 296 N HA 0.269 5.011 4.740 0.003 0.000 0.212 296 N C 1.061 176.667 175.510 0.160 0.000 1.127 296 N CA 0.904 53.994 53.050 0.066 0.000 0.834 296 N CB 0.451 38.962 38.487 0.040 0.000 1.014 296 N HN 0.589 nan 8.380 nan 0.000 0.491 297 G N 0.446 109.374 108.800 0.213 0.000 2.527 297 G HA2 -0.310 3.652 3.960 0.003 0.000 0.262 297 G HA3 -0.310 3.652 3.960 0.003 0.000 0.262 297 G C -0.291 174.713 174.900 0.174 0.000 1.153 297 G CA -0.199 45.028 45.100 0.211 0.000 0.954 297 G HN 0.079 nan 8.290 nan 0.000 0.552 298 V N 3.080 123.143 119.914 0.249 0.000 2.364 298 V HA 0.285 4.407 4.120 0.003 0.000 0.252 298 V C 0.985 177.134 176.094 0.091 0.000 1.075 298 V CA 0.661 63.054 62.300 0.155 0.000 1.033 298 V CB 0.000 31.899 31.823 0.127 0.000 1.116 298 V HN 0.548 nan 8.190 nan 0.000 0.488 302 V N 3.332 123.248 119.914 0.002 0.000 2.350 302 V HA 0.473 4.595 4.120 0.003 0.000 0.276 302 V C -0.212 175.877 176.094 -0.009 0.000 1.028 302 V CA -0.394 61.908 62.300 0.002 0.000 0.860 302 V CB 1.004 32.816 31.823 -0.018 0.000 0.990 302 V HN 0.577 nan 8.190 nan 0.000 0.453 303 I N 4.228 124.805 120.570 0.013 0.000 2.331 303 I HA 0.352 4.524 4.170 0.003 0.000 0.292 303 I C 0.410 176.511 176.117 -0.026 0.000 0.998 303 I CA -0.096 61.201 61.300 -0.006 0.000 1.267 303 I CB 1.211 39.225 38.000 0.023 0.000 1.386 303 I HN 0.643 nan 8.210 nan 0.000 0.476 304 E N 7.478 127.601 120.200 -0.128 0.000 2.081 304 E HA 0.355 4.707 4.350 0.003 0.000 0.276 304 E C -0.890 175.589 176.600 -0.203 0.000 0.950 304 E CA -0.682 55.527 56.400 -0.318 0.000 0.776 304 E CB 0.868 30.269 29.700 -0.498 0.000 1.094 304 E HN 0.522 nan 8.360 nan 0.000 0.402 305 L N 4.129 125.312 121.223 -0.065 0.000 2.453 305 L HA 0.039 4.381 4.340 0.003 0.000 0.272 305 L C 0.652 177.522 176.870 0.000 0.000 1.182 305 L CA 0.215 55.021 54.840 -0.056 0.000 0.858 305 L CB 0.485 42.402 42.059 -0.237 0.000 1.120 305 L HN 0.554 nan 8.230 nan 0.000 0.474 306 Q N 3.982 123.824 119.800 0.070 0.000 3.026 306 Q HA 0.271 4.613 4.340 0.003 0.000 0.258 306 Q C -0.619 175.465 176.000 0.141 0.000 1.388 306 Q CA -0.158 55.683 55.803 0.064 0.000 1.000 306 Q CB 0.044 28.810 28.738 0.047 0.000 1.634 306 Q HN 0.476 nan 8.270 nan 0.000 0.571 307 L N 1.916 123.222 121.223 0.137 0.000 2.483 307 L HA 0.022 4.364 4.340 0.003 0.000 0.276 307 L C 0.813 177.745 176.870 0.104 0.000 1.213 307 L CA -0.360 54.574 54.840 0.156 0.000 0.843 307 L CB -0.039 42.099 42.059 0.132 0.000 1.107 307 L HN 0.538 nan 8.230 nan 0.000 0.487 308 N N -0.003 118.758 118.700 0.102 0.000 2.364 308 N HA 0.060 4.802 4.740 0.003 0.000 0.264 308 N C 0.770 176.319 175.510 0.064 0.000 1.263 308 N CA -0.144 52.946 53.050 0.067 0.000 0.959 308 N CB 0.354 38.875 38.487 0.056 0.000 1.204 308 N HN 0.565 nan 8.380 nan 0.000 0.550 309 S N -1.267 114.462 115.700 0.050 0.000 2.402 309 S HA -0.132 4.340 4.470 0.003 0.000 0.229 309 S C 1.152 175.787 174.600 0.058 0.000 1.021 309 S CA 0.868 59.097 58.200 0.050 0.000 0.974 309 S CB -0.539 62.683 63.200 0.038 0.000 0.800 309 S HN 0.621 nan 8.310 nan 0.000 0.484 310 E N 1.715 121.948 120.200 0.056 0.000 2.107 310 E HA -0.009 4.343 4.350 0.003 0.000 0.191 310 E C 2.095 178.735 176.600 0.066 0.000 0.982 310 E CA 1.273 57.706 56.400 0.056 0.000 0.809 310 E CB -0.261 29.469 29.700 0.049 0.000 0.756 310 E HN 0.721 nan 8.360 nan 0.000 0.459 311 E N 0.596 120.842 120.200 0.077 0.000 2.072 311 E HA -0.162 4.190 4.350 0.003 0.000 0.191 311 E C 1.933 178.598 176.600 0.107 0.000 0.985 311 E CA 0.942 57.395 56.400 0.088 0.000 0.801 311 E CB -0.040 29.725 29.700 0.109 0.000 0.750 311 E HN 0.071 nan 8.360 nan 0.000 0.452 312 K N 0.972 121.434 120.400 0.104 0.000 2.103 312 K HA -0.161 4.161 4.320 0.003 0.000 0.207 312 K C 2.106 178.804 176.600 0.162 0.000 1.048 312 K CA 1.214 57.577 56.287 0.126 0.000 0.930 312 K CB -0.113 32.445 32.500 0.096 0.000 0.716 312 K HN 0.098 nan 8.250 nan 0.000 0.444 313 A N 1.514 124.403 122.820 0.116 0.000 1.940 313 A HA -0.172 4.149 4.320 0.003 0.000 0.219 313 A C 1.867 179.511 177.584 0.100 0.000 1.176 313 A CA 1.563 53.662 52.037 0.104 0.000 0.631 313 A CB -0.338 18.705 19.000 0.071 0.000 0.814 313 A HN 0.206 nan 8.150 nan 0.000 0.446 314 K N -1.298 119.155 120.400 0.088 0.000 2.103 314 K HA -0.040 4.282 4.320 0.003 0.000 0.204 314 K C 1.717 178.343 176.600 0.043 0.000 1.052 314 K CA 1.035 57.352 56.287 0.049 0.000 0.945 314 K CB -0.639 31.877 32.500 0.026 0.000 0.722 314 K HN 0.566 nan 8.250 nan 0.000 0.443 315 F N 2.972 122.884 119.950 -0.065 0.000 2.126 315 F HA -0.231 4.298 4.527 0.003 0.000 0.299 315 F C 1.639 177.376 175.800 -0.104 0.000 1.096 315 F CA 1.572 59.495 58.000 -0.130 0.000 1.255 315 F CB 0.061 38.951 39.000 -0.183 0.000 0.997 315 F HN 0.037 nan 8.300 nan 0.000 0.479 316 D N 0.293 120.847 120.400 0.256 0.000 2.123 316 D HA -0.187 4.455 4.640 0.003 0.000 0.196 316 D C 2.095 178.432 176.300 0.062 0.000 0.992 316 D CA 1.555 55.693 54.000 0.230 0.000 0.833 316 D CB -0.460 40.498 40.800 0.264 0.000 0.954 316 D HN 0.489 nan 8.370 nan 0.000 0.455 317 E N 0.561 120.774 120.200 0.022 0.000 2.110 317 E HA -0.112 4.239 4.350 0.003 0.000 0.193 317 E C 2.106 178.660 176.600 -0.078 0.000 0.988 317 E CA 0.945 57.336 56.400 -0.015 0.000 0.804 317 E CB -0.028 29.664 29.700 -0.012 0.000 0.745 317 E HN 0.203 nan 8.360 nan 0.000 0.458 318 A N 1.424 124.148 122.820 -0.160 0.000 1.898 318 A HA -0.166 4.156 4.320 0.003 0.000 0.216 318 A C 2.132 179.570 177.584 -0.244 0.000 1.181 318 A CA 0.993 52.890 52.037 -0.235 0.000 0.620 318 A CB -0.365 18.406 19.000 -0.383 0.000 0.819 318 A HN 0.104 nan 8.150 nan 0.000 0.442 319 I N 0.141 120.527 120.570 -0.308 0.000 2.226 319 I HA -0.234 3.938 4.170 0.003 0.000 0.245 319 I C 2.920 178.986 176.117 -0.086 0.000 1.100 319 I CA 1.416 62.566 61.300 -0.249 0.000 1.374 319 I CB -1.634 36.107 38.000 -0.431 0.000 1.057 319 I HN 0.364 nan 8.210 nan 0.000 0.413 320 A N 0.389 123.189 122.820 -0.034 0.000 1.933 320 A HA -0.244 4.077 4.320 0.003 0.000 0.218 320 A C 2.289 179.869 177.584 -0.008 0.000 1.175 320 A CA 1.997 54.042 52.037 0.013 0.000 0.628 320 A CB -0.516 18.502 19.000 0.030 0.000 0.814 320 A HN 0.420 nan 8.150 nan 0.000 0.444 321 E N -0.325 119.853 120.200 -0.037 0.000 2.072 321 E HA -0.086 4.266 4.350 0.003 0.000 0.190 321 E C 1.970 178.546 176.600 -0.039 0.000 0.982 321 E CA 1.869 58.246 56.400 -0.038 0.000 0.803 321 E CB -0.658 29.010 29.700 -0.054 0.000 0.755 321 E HN 0.465 nan 8.360 nan 0.000 0.453 322 T N 0.952 115.474 114.554 -0.052 0.000 2.684 322 T HA -0.149 4.203 4.350 0.003 0.000 0.267 322 T C 1.663 176.356 174.700 -0.012 0.000 1.036 322 T CA 1.704 63.781 62.100 -0.039 0.000 1.148 322 T CB -0.178 68.662 68.868 -0.047 0.000 0.863 322 T HN 0.192 nan 8.240 nan 0.000 0.436 323 K N 0.574 120.979 120.400 0.007 0.000 2.097 323 K HA -0.056 4.266 4.320 0.003 0.000 0.206 323 K C 2.558 179.176 176.600 0.030 0.000 1.049 323 K CA 0.871 57.181 56.287 0.037 0.000 0.933 323 K CB -0.168 32.367 32.500 0.058 0.000 0.717 323 K HN 0.213 nan 8.250 nan 0.000 0.442 324 R N 1.061 121.569 120.500 0.015 0.000 2.083 324 R HA -0.094 4.248 4.340 0.003 0.000 0.237 324 R C 2.236 178.532 176.300 -0.007 0.000 1.137 324 R CA 1.549 57.656 56.100 0.011 0.000 0.951 324 R CB -0.089 30.212 30.300 0.002 0.000 0.851 324 R HN 0.157 nan 8.270 nan 0.000 0.434 325 M N 0.195 119.779 119.600 -0.027 0.000 2.229 325 M HA -0.125 4.357 4.480 0.003 0.000 0.264 325 M C 2.365 178.615 176.300 -0.083 0.000 1.063 325 M CA 1.448 56.715 55.300 -0.055 0.000 1.114 325 M CB -0.185 32.380 32.600 -0.057 0.000 1.387 325 M HN 0.107 nan 8.290 nan 0.000 0.420 326 K N 0.901 121.264 120.400 -0.061 0.000 2.097 326 K HA -0.133 4.189 4.320 0.003 0.000 0.206 326 K C 1.929 178.448 176.600 -0.134 0.000 1.049 326 K CA 1.500 57.727 56.287 -0.099 0.000 0.933 326 K CB -0.060 32.446 32.500 0.009 0.000 0.717 326 K HN 0.264 nan 8.250 nan 0.000 0.442 327 A N 1.036 123.869 122.820 0.022 0.000 1.930 327 A HA -0.087 4.235 4.320 0.003 0.000 0.217 327 A C 2.009 179.646 177.584 0.088 0.000 1.175 327 A CA 1.154 53.276 52.037 0.141 0.000 0.627 327 A CB -0.490 18.585 19.000 0.125 0.000 0.815 327 A HN 0.327 nan 8.150 nan 0.000 0.443 328 L N -0.987 120.210 121.223 -0.044 0.000 2.376 328 L HA -0.082 4.260 4.340 0.003 0.000 0.219 328 L C 2.827 179.531 176.870 -0.276 0.000 1.133 328 L CA 0.663 55.417 54.840 -0.143 0.000 0.816 328 L CB -0.382 41.603 42.059 -0.123 0.000 0.933 328 L HN 0.428 nan 8.230 nan 0.000 0.449 329 A N -0.982 121.650 122.820 -0.314 0.000 2.067 329 A HA -0.143 4.179 4.320 0.003 0.000 0.217 329 A C 2.016 179.388 177.584 -0.354 0.000 1.156 329 A CA 0.809 52.627 52.037 -0.365 0.000 0.683 329 A CB -0.488 18.282 19.000 -0.383 0.000 0.808 329 A HN 0.383 nan 8.150 nan 0.000 0.455 330 H N 0.048 119.091 119.070 -0.044 0.000 2.363 330 H HA -0.016 4.542 4.556 0.003 0.000 0.301 330 H C 0.546 175.887 175.328 0.021 0.000 1.074 330 H CA 1.501 57.570 56.048 0.034 0.000 1.354 330 H CB -0.250 29.588 29.762 0.126 0.000 1.397 330 H HN 0.821 nan 8.280 nan 0.000 0.516 331 H N -0.822 118.254 119.070 0.010 0.000 2.747 331 H HA 0.331 4.888 4.556 0.003 0.000 0.371 331 H C -0.361 174.897 175.328 -0.116 0.000 1.161 331 H CA -0.752 55.281 56.048 -0.025 0.000 1.167 331 H CB 1.529 31.312 29.762 0.035 0.000 1.732 331 H HN 0.059 nan 8.280 nan 0.000 0.544 332 H N 0.000 119.078 119.070 0.013 0.000 2.539 332 H HA 0.000 4.558 4.556 0.003 0.000 0.296 332 H CA 0.000 56.026 56.048 -0.037 0.000 1.023 332 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 332 H HN 0.000 nan 8.280 nan 0.000 0.496