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 3d29_1_O DATA FIRST_RESID 4 DATA SEQUENCE MTDRYSISLT SFSPSGTKGQ IDYALTAVKQ GVTSLGIKAT NGVVIATEKK DATA SEQUENCE SSSPLAMSET LSKVSLLTPD IGAVYSGMGP DYRVLVDKSR KVAHTSYKRY DATA SEQUENCE GEYPPTKLLV SEVAKIMQEA TQSGGVRPFG VSLLIAGHDE FNGFLYQVDP DATA SEQUENCE SGSYFPWKAT AIGKGSVAAK TFLEKRWNDE LELEDAIHIA LLTLKESXVE DATA SEQUENCE GEFNGDIELA IIGDGPRFRK LTSQEINDRL EAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.310 176.300 0.017 0.000 1.140 4 M CA 0.000 55.310 55.300 0.016 0.000 0.988 4 M CB 0.000 32.608 32.600 0.013 0.000 1.302 5 T N 2.942 117.507 114.554 0.020 0.000 0.659 5 T HA -0.141 4.209 4.350 -0.000 0.000 0.761 5 T C -0.758 173.963 174.700 0.035 0.000 0.991 5 T CA 1.147 63.259 62.100 0.021 0.000 4.013 5 T CB -0.988 67.885 68.868 0.009 0.000 2.266 5 T HN 0.684 nan 8.240 nan 0.000 0.391 6 D N 2.831 123.264 120.400 0.054 0.000 2.554 6 D HA -0.052 4.588 4.640 -0.000 0.000 0.251 6 D C 1.252 177.593 176.300 0.069 0.000 1.213 6 D CA 0.301 54.363 54.000 0.102 0.000 0.900 6 D CB 0.453 41.308 40.800 0.092 0.000 1.135 6 D HN 0.515 nan 8.370 nan 0.000 0.522 7 R N 3.569 124.087 120.500 0.030 0.000 2.466 7 R HA 0.028 4.368 4.340 -0.000 0.000 0.279 7 R C -0.087 176.113 176.300 -0.167 0.000 0.976 7 R CA -0.233 55.815 56.100 -0.087 0.000 1.081 7 R CB 0.266 30.471 30.300 -0.158 0.000 1.215 7 R HN 0.438 nan 8.270 nan 0.000 0.546 8 Y N 1.945 122.240 120.300 -0.008 0.000 2.812 8 Y HA 0.102 4.652 4.550 -0.000 0.000 0.354 8 Y C 0.482 176.376 175.900 -0.010 0.000 1.276 8 Y CA -0.631 57.463 58.100 -0.010 0.000 1.639 8 Y CB 0.335 38.787 38.460 -0.013 0.000 1.741 8 Y HN -0.017 nan 8.280 nan 0.000 0.479 9 S N 0.711 116.457 115.700 0.075 0.000 2.525 9 S HA 0.738 5.208 4.470 -0.000 0.000 0.278 9 S C 0.189 174.817 174.600 0.045 0.000 1.234 9 S CA -0.300 57.931 58.200 0.051 0.000 1.058 9 S CB 1.876 65.089 63.200 0.022 0.000 0.983 9 S HN 0.376 nan 8.310 nan 0.000 0.495 10 I N 0.081 120.460 120.570 -0.320 0.000 1.259 10 I HA 0.022 4.192 4.170 -0.000 0.000 0.290 10 I C -0.498 175.245 176.117 -0.624 0.000 0.671 10 I CA 0.041 61.003 61.300 -0.563 0.000 3.125 10 I CB -1.294 36.152 38.000 -0.924 0.000 1.739 10 I HN 0.700 nan 8.210 nan 0.000 0.524 11 S N 1.012 116.731 115.700 0.031 0.000 2.543 11 S HA 0.693 5.163 4.470 -0.000 0.000 0.271 11 S C 0.089 174.695 174.600 0.010 0.000 1.148 11 S CA -0.494 57.713 58.200 0.011 0.000 0.914 11 S CB 2.349 65.544 63.200 -0.008 0.000 1.096 11 S HN 0.355 nan 8.310 nan 0.000 0.471 12 L N 1.358 122.576 121.223 -0.008 0.000 2.585 12 L HA 0.183 4.523 4.340 -0.000 0.000 0.226 12 L C 0.974 177.817 176.870 -0.046 0.000 1.113 12 L CA 0.486 55.319 54.840 -0.013 0.000 0.876 12 L CB 0.089 42.130 42.059 -0.029 0.000 1.072 12 L HN 0.589 nan 8.230 nan 0.000 0.468 13 T N -1.686 112.823 114.554 -0.076 0.000 2.121 13 T HA 0.397 4.747 4.350 -0.000 0.000 0.197 13 T C 0.484 175.080 174.700 -0.174 0.000 0.822 13 T CA 0.459 62.479 62.100 -0.134 0.000 1.195 13 T CB 0.698 69.475 68.868 -0.151 0.000 3.009 13 T HN 0.370 nan 8.240 nan 0.000 0.449 14 S N 0.226 116.129 115.700 0.339 0.000 3.118 14 S HA -0.187 4.283 4.470 -0.000 0.000 0.631 14 S C -0.829 173.881 174.600 0.184 0.000 2.944 14 S CA 0.111 58.432 58.200 0.201 0.000 3.398 14 S CB -1.579 61.773 63.200 0.253 0.000 0.312 14 S HN 0.557 nan 8.310 nan 0.000 1.625 15 F N 1.254 121.198 119.950 -0.009 0.000 2.596 15 F HA 0.644 5.170 4.527 -0.000 0.000 0.311 15 F C 0.551 176.347 175.800 -0.006 0.000 1.116 15 F CA 0.076 58.070 58.000 -0.010 0.000 0.957 15 F CB 2.328 41.327 39.000 -0.003 0.000 1.250 15 F HN 0.984 nan 8.300 nan 0.000 0.444 16 S N 1.808 117.612 115.700 0.173 0.000 2.693 16 S HA 0.517 4.987 4.470 -0.000 0.000 0.276 16 S C -2.181 172.487 174.600 0.113 0.000 1.192 16 S CA -1.229 57.035 58.200 0.106 0.000 0.994 16 S CB 1.725 64.966 63.200 0.068 0.000 1.012 16 S HN 0.375 nan 8.310 nan 0.000 0.550 17 P HA -0.095 nan 4.420 nan 0.000 0.218 17 P C 1.483 178.814 177.300 0.051 0.000 1.148 17 P CA 1.497 64.631 63.100 0.056 0.000 0.822 17 P CB -0.166 31.559 31.700 0.043 0.000 0.784 18 S N -2.516 113.220 115.700 0.059 0.000 2.515 18 S HA 0.161 4.631 4.470 -0.000 0.000 0.231 18 S C 1.818 176.457 174.600 0.064 0.000 0.987 18 S CA 0.840 59.072 58.200 0.053 0.000 0.936 18 S CB -1.006 62.226 63.200 0.053 0.000 0.766 18 S HN 0.316 nan 8.310 nan 0.000 0.528 19 G N 1.721 110.581 108.800 0.100 0.000 2.729 19 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.216 19 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.216 19 G C 0.955 175.998 174.900 0.239 0.000 1.252 19 G CA 0.600 45.784 45.100 0.141 0.000 0.751 19 G HN 1.386 nan 8.290 nan 0.000 0.527 20 T N 0.888 115.394 114.554 -0.078 0.000 3.437 20 T HA -0.107 4.243 4.350 -0.000 0.000 0.275 20 T C 1.508 176.155 174.700 -0.087 0.000 1.230 20 T CA 2.117 64.182 62.100 -0.059 0.000 2.162 20 T CB -0.977 67.873 68.868 -0.030 0.000 0.785 20 T HN 1.023 nan 8.240 nan 0.000 0.555 21 K N 0.177 120.605 120.400 0.047 0.000 3.074 21 K HA -0.372 3.948 4.320 -0.000 0.000 0.194 21 K C 2.387 179.009 176.600 0.037 0.000 0.817 21 K CA 2.214 58.523 56.287 0.037 0.000 0.879 21 K CB -1.890 30.628 32.500 0.030 0.000 1.612 21 K HN 0.604 nan 8.250 nan 0.000 0.587 22 G N 0.953 109.544 108.800 -0.349 0.000 2.759 22 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.224 22 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.224 22 G C 1.277 175.543 174.900 -1.057 0.000 1.173 22 G CA 1.718 46.374 45.100 -0.741 0.000 0.770 22 G HN 0.344 nan 8.290 nan 0.000 0.626 23 Q N 0.144 119.599 119.800 -0.575 0.000 2.152 23 Q HA -0.077 4.263 4.340 -0.000 0.000 0.206 23 Q C 2.788 178.669 176.000 -0.198 0.000 0.985 23 Q CA 1.212 56.828 55.803 -0.313 0.000 0.863 23 Q CB -0.340 28.311 28.738 -0.146 0.000 0.904 23 Q HN 0.695 nan 8.270 nan 0.000 0.422 24 I N 0.663 121.118 120.570 -0.192 0.000 2.353 24 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 24 I C 1.598 177.690 176.117 -0.041 0.000 1.119 24 I CA 0.841 62.096 61.300 -0.075 0.000 1.417 24 I CB -0.236 37.729 38.000 -0.059 0.000 1.078 24 I HN 0.065 nan 8.210 nan 0.000 0.421 25 D N 0.515 120.843 120.400 -0.121 0.000 2.097 25 D HA -0.199 4.441 4.640 -0.000 0.000 0.195 25 D C 2.130 178.522 176.300 0.154 0.000 0.989 25 D CA 1.554 55.551 54.000 -0.005 0.000 0.827 25 D CB -0.391 40.385 40.800 -0.041 0.000 0.966 25 D HN 0.272 nan 8.370 nan 0.000 0.456 26 Y N 1.279 121.595 120.300 0.027 0.000 2.165 26 Y HA -0.054 4.496 4.550 -0.000 0.000 0.286 26 Y C 2.539 178.460 175.900 0.034 0.000 1.155 26 Y CA 0.204 58.319 58.100 0.025 0.000 1.164 26 Y CB -1.359 37.110 38.460 0.014 0.000 0.978 26 Y HN -0.081 nan 8.280 nan 0.000 0.513 27 A N 0.289 123.220 122.820 0.186 0.000 1.883 27 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 27 A C 2.434 180.097 177.584 0.133 0.000 1.186 27 A CA 1.578 53.697 52.037 0.137 0.000 0.624 27 A CB -1.192 17.872 19.000 0.108 0.000 0.822 27 A HN 0.447 nan 8.150 nan 0.000 0.444 28 L N -0.684 120.614 121.223 0.126 0.000 2.042 28 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 28 L C 2.828 179.764 176.870 0.109 0.000 1.076 28 L CA 1.835 56.746 54.840 0.118 0.000 0.749 28 L CB -0.755 41.370 42.059 0.110 0.000 0.893 28 L HN 0.383 nan 8.230 nan 0.000 0.432 29 T N -0.335 114.293 114.554 0.123 0.000 2.684 29 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 29 T C 1.962 176.708 174.700 0.076 0.000 1.036 29 T CA 1.370 63.528 62.100 0.097 0.000 1.148 29 T CB -0.281 68.650 68.868 0.104 0.000 0.863 29 T HN 0.477 nan 8.240 nan 0.000 0.436 30 A N 0.894 123.768 122.820 0.090 0.000 1.933 30 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 30 A C 2.568 180.199 177.584 0.079 0.000 1.175 30 A CA 1.322 53.407 52.037 0.078 0.000 0.628 30 A CB -0.944 18.111 19.000 0.091 0.000 0.814 30 A HN 0.377 nan 8.150 nan 0.000 0.444 31 V N 0.280 120.249 119.914 0.091 0.000 2.358 31 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 31 V C 2.496 178.619 176.094 0.049 0.000 1.047 31 V CA 2.038 64.389 62.300 0.085 0.000 1.035 31 V CB -0.584 31.299 31.823 0.101 0.000 0.658 31 V HN 0.439 nan 8.190 nan 0.000 0.452 32 K N 0.101 120.529 120.400 0.047 0.000 2.103 32 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 32 K C 2.156 178.764 176.600 0.012 0.000 1.048 32 K CA 1.265 57.567 56.287 0.026 0.000 0.930 32 K CB -0.287 32.232 32.500 0.032 0.000 0.716 32 K HN 0.521 nan 8.250 nan 0.000 0.444 33 Q N -0.191 119.621 119.800 0.020 0.000 2.369 33 Q HA 0.006 4.346 4.340 -0.000 0.000 0.206 33 Q C 1.158 177.160 176.000 0.003 0.000 0.963 33 Q CA 0.408 56.218 55.803 0.011 0.000 0.894 33 Q CB -0.369 28.380 28.738 0.018 0.000 0.965 33 Q HN 0.184 nan 8.270 nan 0.000 0.475 34 G N 0.795 109.596 108.800 0.002 0.000 2.606 34 G HA2 0.291 4.251 3.960 -0.000 0.000 0.252 34 G HA3 0.291 4.251 3.960 -0.000 0.000 0.252 34 G C -0.082 174.779 174.900 -0.065 0.000 1.206 34 G CA -0.570 44.515 45.100 -0.024 0.000 0.861 34 G HN 0.027 nan 8.290 nan 0.000 0.561 35 V N 0.720 120.575 119.914 -0.099 0.000 2.673 35 V HA 0.044 4.164 4.120 -0.000 0.000 0.303 35 V C 1.218 177.228 176.094 -0.140 0.000 1.046 35 V CA -0.015 62.220 62.300 -0.108 0.000 1.126 35 V CB 0.759 32.511 31.823 -0.118 0.000 0.934 35 V HN 0.804 nan 8.190 nan 0.000 0.487 36 T N 4.696 119.193 114.554 -0.096 0.000 2.946 36 T HA 0.299 4.649 4.350 -0.000 0.000 0.311 36 T C 0.231 174.861 174.700 -0.117 0.000 1.063 36 T CA 0.158 62.203 62.100 -0.092 0.000 1.139 36 T CB 0.326 69.160 68.868 -0.056 0.000 0.994 36 T HN 1.044 nan 8.240 nan 0.000 0.547 37 S N 1.969 117.597 115.700 -0.120 0.000 2.541 37 S HA 0.787 5.257 4.470 -0.000 0.000 0.271 37 S C -1.263 173.283 174.600 -0.090 0.000 1.133 37 S CA -1.174 56.955 58.200 -0.118 0.000 0.876 37 S CB 1.384 64.475 63.200 -0.182 0.000 1.105 37 S HN 0.666 nan 8.310 nan 0.000 0.470 38 L N -1.427 119.756 121.223 -0.066 0.000 2.491 38 L HA 1.093 5.433 4.340 -0.000 0.000 0.254 38 L C -0.263 176.578 176.870 -0.048 0.000 1.048 38 L CA -0.750 54.047 54.840 -0.072 0.000 0.855 38 L CB 1.117 43.142 42.059 -0.057 0.000 1.466 38 L HN 1.080 nan 8.230 nan 0.000 0.409 39 G N 0.554 109.315 108.800 -0.066 0.000 2.701 39 G HA2 0.780 4.740 3.960 -0.000 0.000 0.300 39 G HA3 0.780 4.740 3.960 -0.000 0.000 0.300 39 G C -1.528 173.354 174.900 -0.029 0.000 1.410 39 G CA -0.555 44.530 45.100 -0.025 0.000 1.014 39 G HN 0.656 nan 8.290 nan 0.000 0.509 40 I N 1.172 121.750 120.570 0.014 0.000 2.478 40 I HA 0.367 4.537 4.170 -0.000 0.000 0.287 40 I C -0.266 175.907 176.117 0.094 0.000 1.042 40 I CA -0.813 60.520 61.300 0.055 0.000 1.067 40 I CB 2.593 40.645 38.000 0.087 0.000 1.233 40 I HN 0.355 nan 8.210 nan 0.000 0.431 41 K N 5.350 125.841 120.400 0.153 0.000 2.211 41 K HA 0.793 5.113 4.320 -0.000 0.000 0.275 41 K C -0.561 176.208 176.600 0.282 0.000 1.024 41 K CA -0.211 56.179 56.287 0.172 0.000 0.887 41 K CB 1.477 34.075 32.500 0.164 0.000 1.084 41 K HN 0.763 nan 8.250 nan 0.000 0.463 42 A N 1.955 124.815 122.820 0.066 0.000 2.352 42 A HA 0.302 4.622 4.320 -0.000 0.000 0.299 42 A C 0.999 178.570 177.584 -0.021 0.000 1.160 42 A CA -0.182 51.858 52.037 0.005 0.000 0.933 42 A CB 0.546 19.489 19.000 -0.095 0.000 1.387 42 A HN 0.872 nan 8.150 nan 0.000 0.487 43 T N -1.656 112.875 114.554 -0.038 0.000 3.023 43 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 43 T C 0.563 175.284 174.700 0.036 0.000 1.093 43 T CA 1.288 63.403 62.100 0.025 0.000 1.129 43 T CB -0.349 68.522 68.868 0.005 0.000 0.899 43 T HN 0.756 nan 8.240 nan 0.000 0.491 44 N N 0.908 119.533 118.700 -0.124 0.000 2.497 44 N HA 0.450 5.190 4.740 -0.000 0.000 0.284 44 N C 0.234 175.342 175.510 -0.670 0.000 1.459 44 N CA -0.069 52.896 53.050 -0.142 0.000 0.899 44 N CB 0.825 39.299 38.487 -0.021 0.000 1.316 44 N HN 0.617 nan 8.380 nan 0.000 0.500 45 G N -0.793 107.193 108.800 -1.357 0.000 2.337 45 G HA2 0.359 4.319 3.960 -0.000 0.000 0.298 45 G HA3 0.359 4.319 3.960 -0.000 0.000 0.298 45 G C -2.276 172.192 174.900 -0.720 0.000 1.335 45 G CA -0.494 43.797 45.100 -1.348 0.000 0.875 45 G HN 0.111 nan 8.290 nan 0.000 0.579 46 V N -0.878 118.824 119.914 -0.355 0.000 3.007 46 V HA 0.863 4.982 4.120 -0.000 0.000 0.311 46 V C -0.638 175.422 176.094 -0.057 0.000 1.120 46 V CA -0.848 61.393 62.300 -0.099 0.000 0.980 46 V CB 1.731 33.587 31.823 0.056 0.000 1.033 46 V HN 1.550 nan 8.190 nan 0.000 0.429 47 V N 5.228 125.131 119.914 -0.018 0.000 2.709 47 V HA 0.761 4.881 4.120 -0.000 0.000 0.308 47 V C -1.111 174.986 176.094 0.005 0.000 1.062 47 V CA -0.477 61.810 62.300 -0.022 0.000 0.901 47 V CB 1.798 33.605 31.823 -0.026 0.000 1.003 47 V HN 0.844 nan 8.190 nan 0.000 0.425 48 I N 4.474 125.046 120.570 0.004 0.000 2.582 48 I HA 1.038 5.208 4.170 -0.000 0.000 0.292 48 I C -0.394 175.725 176.117 0.004 0.000 1.066 48 I CA -0.673 60.639 61.300 0.020 0.000 1.053 48 I CB 1.828 39.867 38.000 0.065 0.000 1.241 48 I HN 0.840 nan 8.210 nan 0.000 0.421 49 A N 3.431 126.248 122.820 -0.006 0.000 2.593 49 A HA 0.949 5.269 4.320 -0.000 0.000 0.290 49 A C -0.702 176.863 177.584 -0.032 0.000 1.126 49 A CA -0.574 51.453 52.037 -0.016 0.000 0.695 49 A CB 2.174 21.166 19.000 -0.013 0.000 1.290 49 A HN 0.846 nan 8.150 nan 0.000 0.414 50 T N -0.773 113.757 114.554 -0.040 0.000 2.749 50 T HA 0.447 4.797 4.350 -0.000 0.000 0.310 50 T C -1.760 172.911 174.700 -0.047 0.000 1.496 50 T CA -0.353 61.708 62.100 -0.065 0.000 1.006 50 T CB 1.464 70.252 68.868 -0.132 0.000 1.457 50 T HN 0.858 nan 8.240 nan 0.000 0.497 51 E N 1.395 121.568 120.200 -0.045 0.000 2.216 51 E HA 0.357 4.707 4.350 -0.000 0.000 0.279 51 E C -0.723 175.856 176.600 -0.036 0.000 0.997 51 E CA -0.556 55.833 56.400 -0.020 0.000 0.817 51 E CB 0.748 30.457 29.700 0.015 0.000 1.096 51 E HN 0.364 nan 8.360 nan 0.000 0.393 52 K N 4.044 124.429 120.400 -0.025 0.000 2.184 52 K HA 0.066 4.386 4.320 -0.000 0.000 0.259 52 K C -0.409 176.190 176.600 -0.002 0.000 1.119 52 K CA -0.335 55.944 56.287 -0.012 0.000 0.991 52 K CB 0.355 32.850 32.500 -0.008 0.000 1.522 52 K HN 0.165 nan 8.250 nan 0.000 0.405 53 K N 2.166 122.563 120.400 -0.004 0.000 2.034 53 K HA -0.009 4.311 4.320 -0.000 0.000 0.225 53 K C -0.127 176.480 176.600 0.013 0.000 1.190 53 K CA 0.091 56.380 56.287 0.004 0.000 1.152 53 K CB -0.417 32.081 32.500 -0.003 0.000 1.300 53 K HN 0.205 nan 8.250 nan 0.000 0.268 54 S N 2.131 117.839 115.700 0.013 0.000 2.575 54 S HA -0.020 4.450 4.470 -0.000 0.000 0.295 54 S C 0.256 174.866 174.600 0.016 0.000 1.267 54 S CA -0.109 58.100 58.200 0.016 0.000 1.074 54 S CB 0.235 63.443 63.200 0.013 0.000 0.829 54 S HN 0.571 nan 8.310 nan 0.000 0.497 55 S N 3.752 119.464 115.700 0.020 0.000 2.602 55 S HA 0.403 4.873 4.470 -0.000 0.000 0.246 55 S C -0.279 174.330 174.600 0.016 0.000 1.009 55 S CA -0.204 58.007 58.200 0.018 0.000 1.052 55 S CB -0.334 62.880 63.200 0.023 0.000 0.778 55 S HN 0.740 nan 8.310 nan 0.000 0.455 56 S N 1.503 117.211 115.700 0.014 0.000 2.799 56 S HA 0.123 4.593 4.470 -0.000 0.000 0.303 56 S C -2.684 171.923 174.600 0.011 0.000 0.835 56 S CA -0.754 57.453 58.200 0.012 0.000 0.783 56 S CB 0.747 63.954 63.200 0.012 0.000 0.985 56 S HN 0.045 nan 8.310 nan 0.000 0.507 57 P HA 0.066 nan 4.420 nan 0.000 0.230 57 P C 1.271 178.576 177.300 0.008 0.000 1.158 57 P CA 0.536 63.641 63.100 0.008 0.000 0.769 57 P CB 0.049 31.753 31.700 0.007 0.000 0.807 58 L N -1.117 120.111 121.223 0.009 0.000 2.418 58 L HA 0.154 4.494 4.340 -0.000 0.000 0.218 58 L C 1.407 178.283 176.870 0.010 0.000 1.125 58 L CA -0.140 54.705 54.840 0.009 0.000 0.835 58 L CB -0.482 41.582 42.059 0.008 0.000 0.953 58 L HN -0.106 nan 8.230 nan 0.000 0.454 59 A N 0.769 123.596 122.820 0.012 0.000 2.354 59 A HA 0.468 4.788 4.320 -0.000 0.000 0.269 59 A C 0.101 177.694 177.584 0.014 0.000 1.109 59 A CA -0.262 51.783 52.037 0.014 0.000 0.800 59 A CB 0.223 19.233 19.000 0.017 0.000 1.045 59 A HN 0.177 nan 8.150 nan 0.000 0.489 60 M N 3.622 123.231 119.600 0.015 0.000 2.206 60 M HA 0.114 4.594 4.480 -0.000 0.000 0.353 60 M C 1.297 177.608 176.300 0.018 0.000 1.242 60 M CA -0.168 55.140 55.300 0.014 0.000 1.179 60 M CB 0.886 33.494 32.600 0.014 0.000 1.374 60 M HN 0.940 nan 8.290 nan 0.000 0.427 61 S N 1.293 117.003 115.700 0.017 0.000 2.462 61 S HA -0.192 4.278 4.470 -0.000 0.000 0.243 61 S C 1.130 175.745 174.600 0.025 0.000 1.003 61 S CA 1.465 59.678 58.200 0.021 0.000 0.970 61 S CB -0.347 62.861 63.200 0.014 0.000 0.762 61 S HN 0.726 nan 8.310 nan 0.000 0.510 62 E N 1.983 122.196 120.200 0.021 0.000 2.152 62 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 62 E C 2.223 178.842 176.600 0.032 0.000 0.983 62 E CA 1.314 57.729 56.400 0.024 0.000 0.818 62 E CB -1.103 28.608 29.700 0.018 0.000 0.758 62 E HN 0.877 nan 8.360 nan 0.000 0.467 63 T N -1.188 113.383 114.554 0.029 0.000 3.077 63 T HA -0.039 4.311 4.350 -0.000 0.000 0.269 63 T C 0.622 175.347 174.700 0.041 0.000 1.146 63 T CA 0.456 62.575 62.100 0.031 0.000 1.091 63 T CB -0.076 68.808 68.868 0.026 0.000 0.892 63 T HN 0.007 nan 8.240 nan 0.000 0.533 64 L N 0.764 122.017 121.223 0.050 0.000 2.386 64 L HA 0.575 4.915 4.340 -0.000 0.000 0.271 64 L C -0.908 176.014 176.870 0.086 0.000 0.993 64 L CA -0.687 54.194 54.840 0.070 0.000 0.819 64 L CB 2.371 44.473 42.059 0.072 0.000 1.294 64 L HN -0.010 nan 8.230 nan 0.000 0.414 65 S N 2.224 117.994 115.700 0.117 0.000 2.596 65 S HA 0.344 4.814 4.470 -0.000 0.000 0.318 65 S C 0.352 175.086 174.600 0.223 0.000 1.097 65 S CA -0.683 57.603 58.200 0.143 0.000 1.080 65 S CB 1.705 64.986 63.200 0.135 0.000 0.991 65 S HN 0.574 nan 8.310 nan 0.000 0.471 66 K N 1.295 121.811 120.400 0.194 0.000 2.361 66 K HA 0.144 4.464 4.320 -0.000 0.000 0.196 66 K C -0.063 176.665 176.600 0.214 0.000 1.039 66 K CA 0.571 56.985 56.287 0.212 0.000 1.001 66 K CB 0.297 32.844 32.500 0.080 0.000 0.795 66 K HN 0.334 nan 8.250 nan 0.000 0.495 67 V N 2.037 122.083 119.914 0.219 0.000 2.328 67 V HA 0.185 4.305 4.120 -0.000 0.000 0.278 67 V C -0.459 175.823 176.094 0.313 0.000 1.021 67 V CA -0.587 61.870 62.300 0.262 0.000 0.838 67 V CB 1.334 33.277 31.823 0.201 0.000 0.999 67 V HN 0.024 nan 8.190 nan 0.000 0.447 68 S N 5.074 120.965 115.700 0.319 0.000 2.503 68 S HA 0.651 5.121 4.470 -0.000 0.000 0.301 68 S C -0.485 174.060 174.600 -0.092 0.000 1.087 68 S CA -0.565 57.716 58.200 0.134 0.000 1.042 68 S CB 2.014 65.262 63.200 0.080 0.000 1.043 68 S HN 0.702 nan 8.310 nan 0.000 0.489 69 L N 4.177 125.151 121.223 -0.416 0.000 2.290 69 L HA 0.389 4.729 4.340 -0.000 0.000 0.284 69 L C 0.093 176.720 176.870 -0.405 0.000 1.078 69 L CA -0.353 53.963 54.840 -0.873 0.000 0.815 69 L CB 0.151 41.553 42.059 -1.094 0.000 1.162 69 L HN 0.763 nan 8.230 nan 0.000 0.435 70 L N 3.442 124.481 121.223 -0.307 0.000 2.269 70 L HA 0.195 4.535 4.340 -0.000 0.000 0.200 70 L C 0.898 177.668 176.870 -0.167 0.000 1.069 70 L CA 0.673 55.409 54.840 -0.172 0.000 0.804 70 L CB -0.147 41.849 42.059 -0.105 0.000 0.987 70 L HN 0.761 nan 8.230 nan 0.000 0.468 71 T N -4.919 109.495 114.554 -0.232 0.000 2.865 71 T HA 0.356 4.706 4.350 -0.000 0.000 0.294 71 T C -2.382 172.090 174.700 -0.380 0.000 1.119 71 T CA -1.741 60.138 62.100 -0.369 0.000 1.007 71 T CB 1.790 70.441 68.868 -0.362 0.000 1.225 71 T HN -0.241 nan 8.240 nan 0.000 0.515 72 P HA 0.061 nan 4.420 nan 0.000 0.229 72 P C 0.030 177.307 177.300 -0.038 0.000 1.150 72 P CA 0.970 63.935 63.100 -0.226 0.000 0.765 72 P CB 0.051 31.618 31.700 -0.222 0.000 0.783 73 D N -0.909 119.463 120.400 -0.047 0.000 2.513 73 D HA 0.282 4.922 4.640 -0.000 0.000 0.222 73 D C 0.524 176.912 176.300 0.146 0.000 1.210 73 D CA 0.044 54.106 54.000 0.104 0.000 0.825 73 D CB 1.034 41.901 40.800 0.111 0.000 1.037 73 D HN 0.262 nan 8.370 nan 0.000 0.506 74 I N 0.417 121.037 120.570 0.083 0.000 2.569 74 I HA 0.524 4.694 4.170 -0.000 0.000 0.290 74 I C 0.069 176.243 176.117 0.095 0.000 1.088 74 I CA -0.888 60.478 61.300 0.110 0.000 1.047 74 I CB 2.585 40.598 38.000 0.023 0.000 1.237 74 I HN -0.184 nan 8.210 nan 0.000 0.421 75 G N 3.526 112.480 108.800 0.257 0.000 2.569 75 G HA2 0.892 4.852 3.960 -0.000 0.000 0.300 75 G HA3 0.892 4.852 3.960 -0.000 0.000 0.300 75 G C -1.723 173.324 174.900 0.244 0.000 1.269 75 G CA -0.660 44.623 45.100 0.305 0.000 0.959 75 G HN 0.784 nan 8.290 nan 0.000 0.478 76 A N -0.722 122.248 122.820 0.250 0.000 2.498 76 A HA 0.898 5.218 4.320 -0.000 0.000 0.298 76 A C -1.300 176.485 177.584 0.335 0.000 1.075 76 A CA -0.739 51.460 52.037 0.270 0.000 0.714 76 A CB 2.089 21.239 19.000 0.250 0.000 1.299 76 A HN 1.855 nan 8.150 nan 0.000 0.407 77 V N 0.955 121.032 119.914 0.273 0.000 3.206 77 V HA 0.898 5.018 4.120 -0.000 0.000 0.305 77 V C -1.705 174.443 176.094 0.091 0.000 1.257 77 V CA -0.376 62.006 62.300 0.136 0.000 1.057 77 V CB 2.425 34.282 31.823 0.058 0.000 1.075 77 V HN 1.761 nan 8.190 nan 0.000 0.443 78 Y N 0.568 120.686 120.300 -0.303 0.000 2.840 78 Y HA 0.893 5.443 4.550 -0.000 0.000 0.324 78 Y C -1.024 174.774 175.900 -0.170 0.000 1.378 78 Y CA -1.149 56.810 58.100 -0.235 0.000 1.077 78 Y CB 1.418 39.638 38.460 -0.400 0.000 1.361 78 Y HN 0.479 nan 8.280 nan 0.000 0.459 79 S N 0.217 115.737 115.700 -0.300 0.000 2.603 79 S HA 0.734 5.204 4.470 -0.000 0.000 0.274 79 S C -0.252 174.388 174.600 0.067 0.000 1.168 79 S CA -0.150 57.869 58.200 -0.302 0.000 0.963 79 S CB 1.088 64.193 63.200 -0.158 0.000 1.078 79 S HN 1.806 nan 8.310 nan 0.000 0.477 80 G N 2.700 111.566 108.800 0.109 0.000 2.217 80 G HA2 0.005 3.965 3.960 -0.000 0.000 0.173 80 G HA3 0.005 3.965 3.960 -0.000 0.000 0.173 80 G C -1.272 173.812 174.900 0.307 0.000 1.324 80 G CA -0.931 44.295 45.100 0.210 0.000 1.225 80 G HN 0.607 nan 8.290 nan 0.000 0.494 81 M N 2.710 122.464 119.600 0.256 0.000 2.264 81 M HA 0.369 4.849 4.480 -0.000 0.000 0.340 81 M C 1.758 178.145 176.300 0.144 0.000 1.420 81 M CA 0.547 55.963 55.300 0.193 0.000 1.254 81 M CB 0.879 33.559 32.600 0.133 0.000 1.575 81 M HN 0.838 nan 8.290 nan 0.000 0.452 82 G N 3.830 112.733 108.800 0.171 0.000 2.505 82 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 82 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 82 G C -1.041 173.847 174.900 -0.020 0.000 1.145 82 G CA 0.827 45.917 45.100 -0.016 0.000 0.761 82 G HN 0.509 nan 8.290 nan 0.000 0.571 83 P HA -0.002 nan 4.420 nan 0.000 0.217 83 P C 1.112 178.438 177.300 0.044 0.000 1.150 83 P CA 1.306 64.426 63.100 0.033 0.000 0.832 83 P CB 0.066 31.787 31.700 0.035 0.000 0.787 84 D N -1.921 118.530 120.400 0.085 0.000 2.097 84 D HA -0.194 4.446 4.640 -0.000 0.000 0.195 84 D C 1.827 178.203 176.300 0.127 0.000 0.989 84 D CA 1.114 55.233 54.000 0.198 0.000 0.827 84 D CB -1.111 39.871 40.800 0.303 0.000 0.966 84 D HN 0.188 nan 8.370 nan 0.000 0.456 85 Y N 1.681 121.879 120.300 -0.171 0.000 2.128 85 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 85 Y C 2.413 178.174 175.900 -0.231 0.000 1.154 85 Y CA 1.913 59.813 58.100 -0.332 0.000 1.149 85 Y CB -0.164 37.753 38.460 -0.904 0.000 0.976 85 Y HN -0.185 nan 8.280 nan 0.000 0.505 86 R N 0.211 120.578 120.500 -0.222 0.000 2.094 86 R HA -0.187 4.153 4.340 -0.000 0.000 0.239 86 R C 2.347 178.511 176.300 -0.226 0.000 1.137 86 R CA 2.721 58.675 56.100 -0.243 0.000 0.943 86 R CB -0.798 29.462 30.300 -0.066 0.000 0.850 86 R HN 0.469 nan 8.270 nan 0.000 0.433 87 V N -0.985 118.867 119.914 -0.104 0.000 2.490 87 V HA -0.148 3.972 4.120 -0.000 0.000 0.250 87 V C 2.155 178.180 176.094 -0.116 0.000 1.061 87 V CA 1.569 63.834 62.300 -0.058 0.000 1.064 87 V CB -0.612 31.240 31.823 0.048 0.000 0.670 87 V HN 0.294 nan 8.190 nan 0.000 0.461 88 L N -0.198 120.906 121.223 -0.198 0.000 2.131 88 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 88 L C 2.651 179.327 176.870 -0.323 0.000 1.092 88 L CA 1.401 56.050 54.840 -0.318 0.000 0.759 88 L CB -0.366 41.438 42.059 -0.425 0.000 0.903 88 L HN 0.285 nan 8.230 nan 0.000 0.435 89 V N -0.566 119.094 119.914 -0.424 0.000 2.358 89 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 89 V C 2.063 178.020 176.094 -0.228 0.000 1.047 89 V CA 1.741 63.810 62.300 -0.384 0.000 1.035 89 V CB -0.480 31.038 31.823 -0.508 0.000 0.658 89 V HN 0.434 nan 8.190 nan 0.000 0.452 90 D N 0.275 120.561 120.400 -0.189 0.000 2.117 90 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 90 D C 2.232 178.470 176.300 -0.102 0.000 0.987 90 D CA 1.289 55.214 54.000 -0.125 0.000 0.829 90 D CB -0.163 40.580 40.800 -0.096 0.000 0.961 90 D HN 0.433 nan 8.370 nan 0.000 0.460 91 K N 0.516 120.854 120.400 -0.103 0.000 2.097 91 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 91 K C 2.341 178.892 176.600 -0.081 0.000 1.050 91 K CA 0.850 57.090 56.287 -0.078 0.000 0.938 91 K CB 0.019 32.474 32.500 -0.075 0.000 0.718 91 K HN -0.070 nan 8.250 nan 0.000 0.442 92 S N 0.882 116.514 115.700 -0.115 0.000 2.383 92 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 92 S C 1.830 176.401 174.600 -0.049 0.000 1.026 92 S CA 1.092 59.233 58.200 -0.098 0.000 0.981 92 S CB -0.100 63.020 63.200 -0.133 0.000 0.818 92 S HN 0.271 nan 8.310 nan 0.000 0.472 93 R N 1.120 121.586 120.500 -0.057 0.000 2.092 93 R HA 0.025 4.365 4.340 -0.000 0.000 0.231 93 R C 2.424 178.751 176.300 0.045 0.000 1.119 93 R CA 1.112 57.208 56.100 -0.008 0.000 0.970 93 R CB -0.152 30.110 30.300 -0.063 0.000 0.864 93 R HN 0.301 nan 8.270 nan 0.000 0.440 94 K N 0.635 121.026 120.400 -0.015 0.000 2.031 94 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 94 K C 1.966 178.608 176.600 0.070 0.000 1.049 94 K CA 1.000 57.283 56.287 -0.007 0.000 0.939 94 K CB -0.091 32.387 32.500 -0.035 0.000 0.717 94 K HN 0.018 nan 8.250 nan 0.000 0.438 95 V N 1.146 121.086 119.914 0.043 0.000 2.594 95 V HA -0.165 3.955 4.120 -0.000 0.000 0.253 95 V C 2.063 178.214 176.094 0.095 0.000 1.069 95 V CA 1.893 64.223 62.300 0.050 0.000 1.082 95 V CB -0.314 31.513 31.823 0.006 0.000 0.680 95 V HN 0.476 nan 8.190 nan 0.000 0.469 96 A N -1.477 121.417 122.820 0.123 0.000 2.015 96 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 96 A C 1.861 179.539 177.584 0.158 0.000 1.163 96 A CA 1.996 54.115 52.037 0.138 0.000 0.646 96 A CB -0.614 18.482 19.000 0.161 0.000 0.806 96 A HN 0.742 nan 8.150 nan 0.000 0.448 97 H N -0.494 118.621 119.070 0.075 0.000 2.300 97 H HA -0.024 4.532 4.556 -0.000 0.000 0.312 97 H C 2.692 178.035 175.328 0.024 0.000 1.057 97 H CA 2.242 58.318 56.048 0.046 0.000 1.380 97 H CB -0.611 29.168 29.762 0.029 0.000 1.424 97 H HN 0.560 nan 8.280 nan 0.000 0.534 98 T N -1.938 112.708 114.554 0.154 0.000 2.803 98 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 98 T C 1.666 176.386 174.700 0.034 0.000 1.052 98 T CA 1.599 63.738 62.100 0.065 0.000 1.136 98 T CB -0.327 68.566 68.868 0.042 0.000 0.864 98 T HN 0.120 nan 8.240 nan 0.000 0.467 99 S N -0.890 114.851 115.700 0.069 0.000 2.554 99 S HA 0.413 4.883 4.470 -0.000 0.000 0.226 99 S C 0.158 174.845 174.600 0.144 0.000 0.980 99 S CA -0.668 57.574 58.200 0.070 0.000 0.939 99 S CB 0.074 63.323 63.200 0.082 0.000 0.832 99 S HN 0.645 nan 8.310 nan 0.000 0.486 100 Y N 0.690 120.981 120.300 -0.016 0.000 3.315 100 Y HA 0.307 4.857 4.550 -0.000 0.000 0.189 100 Y C 1.646 177.523 175.900 -0.038 0.000 0.984 100 Y CA 0.099 58.219 58.100 0.033 0.000 1.679 100 Y CB -0.092 38.406 38.460 0.062 0.000 1.450 100 Y HN -0.068 nan 8.280 nan 0.000 0.351 101 K N 0.987 121.437 120.400 0.082 0.000 2.103 101 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 101 K C 1.003 177.504 176.600 -0.165 0.000 1.048 101 K CA 1.451 57.647 56.287 -0.152 0.000 0.930 101 K CB -0.101 32.081 32.500 -0.530 0.000 0.716 101 K HN 0.214 nan 8.250 nan 0.000 0.444 102 R N 0.575 120.999 120.500 -0.128 0.000 2.526 102 R HA -0.051 4.289 4.340 -0.000 0.000 0.223 102 R C 0.343 176.524 176.300 -0.198 0.000 1.250 102 R CA -0.013 56.014 56.100 -0.122 0.000 1.227 102 R CB -0.357 29.904 30.300 -0.064 0.000 1.109 102 R HN 0.302 nan 8.270 nan 0.000 0.499 103 Y N 0.612 120.740 120.300 -0.286 0.000 2.551 103 Y HA -0.262 4.288 4.550 -0.000 0.000 0.253 103 Y C 1.912 177.721 175.900 -0.152 0.000 1.206 103 Y CA 1.208 59.163 58.100 -0.242 0.000 1.646 103 Y CB -0.986 37.258 38.460 -0.360 0.000 0.964 103 Y HN 0.451 nan 8.280 nan 0.000 0.652 104 G N 0.306 109.077 108.800 -0.048 0.000 2.249 104 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.273 104 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.273 104 G C -0.158 174.704 174.900 -0.063 0.000 1.036 104 G CA 0.508 45.567 45.100 -0.069 0.000 0.824 104 G HN 0.621 nan 8.290 nan 0.000 0.504 105 E N -1.465 118.717 120.200 -0.029 0.000 2.390 105 E HA 0.553 4.903 4.350 -0.000 0.000 0.280 105 E C -0.909 175.706 176.600 0.025 0.000 0.992 105 E CA -1.421 54.971 56.400 -0.012 0.000 0.790 105 E CB 0.985 30.755 29.700 0.117 0.000 1.248 105 E HN 0.094 nan 8.360 nan 0.000 0.447 106 Y N 1.405 121.757 120.300 0.086 0.000 2.480 106 Y HA 0.180 4.730 4.550 -0.000 0.000 0.338 106 Y C -1.646 174.150 175.900 -0.173 0.000 1.220 106 Y CA -1.246 56.846 58.100 -0.014 0.000 1.430 106 Y CB 0.219 38.649 38.460 -0.049 0.000 1.311 106 Y HN 0.347 nan 8.280 nan 0.000 0.575 107 P HA 0.089 nan 4.420 nan 0.000 0.274 107 P C -2.639 174.389 177.300 -0.453 0.000 1.231 107 P CA -1.419 61.042 63.100 -1.064 0.000 0.790 107 P CB 0.614 31.730 31.700 -0.974 0.000 0.951 108 P HA 0.044 nan 4.420 nan 0.000 0.274 108 P C 0.923 178.121 177.300 -0.171 0.000 1.231 108 P CA 0.011 62.998 63.100 -0.189 0.000 0.790 108 P CB 0.287 31.905 31.700 -0.137 0.000 0.951 109 T N 1.948 116.453 114.554 -0.083 0.000 2.624 109 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 109 T C 1.671 176.247 174.700 -0.207 0.000 1.041 109 T CA 2.572 64.637 62.100 -0.058 0.000 1.159 109 T CB -0.642 68.289 68.868 0.105 0.000 0.863 109 T HN 0.621 nan 8.240 nan 0.000 0.434 110 K N 1.418 121.688 120.400 -0.217 0.000 2.103 110 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 110 K C 2.280 178.650 176.600 -0.383 0.000 1.048 110 K CA 1.381 57.402 56.287 -0.444 0.000 0.930 110 K CB -0.633 31.774 32.500 -0.155 0.000 0.716 110 K HN 0.296 nan 8.250 nan 0.000 0.444 111 L N 0.501 121.572 121.223 -0.254 0.000 2.072 111 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 111 L C 2.578 179.302 176.870 -0.243 0.000 1.079 111 L CA 0.421 55.132 54.840 -0.215 0.000 0.752 111 L CB -0.485 41.473 42.059 -0.168 0.000 0.906 111 L HN 0.178 nan 8.230 nan 0.000 0.436 112 L N -0.224 120.847 121.223 -0.254 0.000 2.046 112 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 112 L C 2.386 179.097 176.870 -0.265 0.000 1.077 112 L CA 1.620 56.334 54.840 -0.210 0.000 0.747 112 L CB -0.493 41.466 42.059 -0.168 0.000 0.896 112 L HN -0.093 nan 8.230 nan 0.000 0.432 113 V N -1.076 118.617 119.914 -0.368 0.000 2.392 113 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 113 V C 2.783 178.477 176.094 -0.667 0.000 1.059 113 V CA 1.832 63.831 62.300 -0.502 0.000 1.051 113 V CB -0.643 30.754 31.823 -0.711 0.000 0.658 113 V HN 0.617 nan 8.190 nan 0.000 0.455 114 S N -1.006 114.313 115.700 -0.636 0.000 2.368 114 S HA -0.183 4.286 4.470 -0.000 0.000 0.225 114 S C 2.019 176.445 174.600 -0.290 0.000 1.030 114 S CA 1.350 59.227 58.200 -0.539 0.000 0.999 114 S CB -0.185 62.846 63.200 -0.282 0.000 0.844 114 S HN 0.620 nan 8.310 nan 0.000 0.459 115 E N 0.797 120.868 120.200 -0.215 0.000 2.047 115 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 115 E C 2.312 178.826 176.600 -0.143 0.000 0.987 115 E CA 1.074 57.396 56.400 -0.129 0.000 0.799 115 E CB -0.846 28.802 29.700 -0.088 0.000 0.752 115 E HN 0.409 nan 8.360 nan 0.000 0.449 116 V N 1.989 121.790 119.914 -0.187 0.000 2.255 116 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 116 V C 2.524 178.508 176.094 -0.183 0.000 1.051 116 V CA 2.062 64.248 62.300 -0.190 0.000 1.018 116 V CB -1.067 30.636 31.823 -0.200 0.000 0.641 116 V HN 0.267 nan 8.190 nan 0.000 0.445 117 A N -0.364 122.327 122.820 -0.215 0.000 1.917 117 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 117 A C 2.370 179.921 177.584 -0.055 0.000 1.182 117 A CA 2.426 54.382 52.037 -0.136 0.000 0.633 117 A CB -0.566 18.316 19.000 -0.197 0.000 0.819 117 A HN 0.558 nan 8.150 nan 0.000 0.448 118 K N -0.249 120.114 120.400 -0.063 0.000 2.057 118 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 118 K C 1.862 178.461 176.600 -0.001 0.000 1.049 118 K CA 1.524 57.803 56.287 -0.014 0.000 0.931 118 K CB -0.312 32.178 32.500 -0.017 0.000 0.714 118 K HN 0.521 nan 8.250 nan 0.000 0.440 119 I N 0.938 121.489 120.570 -0.032 0.000 2.208 119 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 119 I C 2.424 178.578 176.117 0.061 0.000 1.097 119 I CA 1.481 62.778 61.300 -0.005 0.000 1.363 119 I CB -0.335 37.616 38.000 -0.082 0.000 1.051 119 I HN 0.328 nan 8.210 nan 0.000 0.413 120 M N -0.367 119.229 119.600 -0.007 0.000 2.200 120 M HA -0.188 4.292 4.480 -0.000 0.000 0.265 120 M C 2.368 178.750 176.300 0.137 0.000 1.066 120 M CA 1.386 56.744 55.300 0.097 0.000 1.127 120 M CB -0.499 32.098 32.600 -0.005 0.000 1.379 120 M HN 0.223 nan 8.290 nan 0.000 0.420 121 Q N 1.374 121.220 119.800 0.077 0.000 2.124 121 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 121 Q C 1.453 177.492 176.000 0.066 0.000 0.977 121 Q CA 1.772 57.615 55.803 0.067 0.000 0.850 121 Q CB -0.105 28.665 28.738 0.054 0.000 0.901 121 Q HN 0.597 nan 8.270 nan 0.000 0.429 122 E N -0.089 120.155 120.200 0.074 0.000 2.153 122 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 122 E C 1.612 178.249 176.600 0.062 0.000 0.988 122 E CA 0.946 57.384 56.400 0.063 0.000 0.811 122 E CB -0.102 29.636 29.700 0.063 0.000 0.746 122 E HN 0.408 nan 8.360 nan 0.000 0.466 123 A N 0.391 123.275 122.820 0.107 0.000 2.239 123 A HA -0.039 4.281 4.320 -0.000 0.000 0.209 123 A C 1.880 179.471 177.584 0.011 0.000 1.171 123 A CA 0.892 52.959 52.037 0.050 0.000 0.768 123 A CB -0.124 18.925 19.000 0.082 0.000 0.790 123 A HN 0.077 nan 8.150 nan 0.000 0.478 124 T N -1.668 112.901 114.554 0.025 0.000 3.022 124 T HA 0.122 4.472 4.350 -0.000 0.000 0.250 124 T C 1.568 176.246 174.700 -0.038 0.000 1.060 124 T CA 0.991 63.084 62.100 -0.012 0.000 1.013 124 T CB 0.207 69.077 68.868 0.003 0.000 0.982 124 T HN 0.680 nan 8.240 nan 0.000 0.508 125 Q N -0.432 119.359 119.800 -0.015 0.000 2.360 125 Q HA 0.295 4.635 4.340 -0.000 0.000 0.261 125 Q C 0.303 176.302 176.000 -0.002 0.000 0.802 125 Q CA -0.017 55.778 55.803 -0.015 0.000 0.983 125 Q CB 0.705 29.446 28.738 0.004 0.000 1.211 125 Q HN 0.172 nan 8.270 nan 0.000 0.523 126 S N 0.635 116.337 115.700 0.005 0.000 2.572 126 S HA 0.305 4.775 4.470 -0.000 0.000 0.267 126 S C 0.375 174.978 174.600 0.005 0.000 1.361 126 S CA 0.229 58.434 58.200 0.009 0.000 1.009 126 S CB 0.703 63.909 63.200 0.010 0.000 0.888 126 S HN 0.443 nan 8.310 nan 0.000 0.553 127 G N -0.428 108.383 108.800 0.017 0.000 2.503 127 G HA2 0.450 4.410 3.960 -0.000 0.000 0.257 127 G HA3 0.450 4.410 3.960 -0.000 0.000 0.257 127 G C 1.025 175.944 174.900 0.032 0.000 1.214 127 G CA -0.118 45.002 45.100 0.033 0.000 0.839 127 G HN 1.441 nan 8.290 nan 0.000 0.559 128 G N -1.196 107.638 108.800 0.057 0.000 2.180 128 G HA2 0.010 3.970 3.960 -0.000 0.000 0.263 128 G HA3 0.010 3.970 3.960 -0.000 0.000 0.263 128 G C 0.395 175.238 174.900 -0.095 0.000 0.989 128 G CA 1.246 46.353 45.100 0.012 0.000 0.692 128 G HN 2.028 nan 8.290 nan 0.000 0.526 129 V N -3.418 116.446 119.914 -0.084 0.000 3.126 129 V HA 0.993 5.113 4.120 -0.000 0.000 0.314 129 V C 0.031 176.051 176.094 -0.124 0.000 1.138 129 V CA -0.859 61.366 62.300 -0.126 0.000 1.034 129 V CB 1.802 33.547 31.823 -0.130 0.000 1.075 129 V HN 0.894 nan 8.190 nan 0.000 0.442 130 R N 0.853 121.259 120.500 -0.157 0.000 2.828 130 R HA 0.822 5.162 4.340 -0.000 0.000 0.264 130 R C -2.921 173.283 176.300 -0.160 0.000 1.022 130 R CA -1.878 54.146 56.100 -0.127 0.000 1.021 130 R CB 1.337 31.572 30.300 -0.109 0.000 1.163 130 R HN 0.503 nan 8.270 nan 0.000 0.494 131 P HA 0.100 nan 4.420 nan 0.000 0.274 131 P C -1.001 176.279 177.300 -0.034 0.000 1.246 131 P CA -0.280 62.804 63.100 -0.026 0.000 0.795 131 P CB 0.308 32.026 31.700 0.030 0.000 1.006 132 F N 0.076 120.036 119.950 0.017 0.000 2.484 132 F HA 0.291 4.818 4.527 -0.000 0.000 0.360 132 F C 1.812 177.642 175.800 0.051 0.000 1.101 132 F CA 0.496 58.513 58.000 0.028 0.000 1.251 132 F CB 0.067 39.084 39.000 0.028 0.000 1.132 132 F HN 0.289 nan 8.300 nan 0.000 0.570 133 G N 2.884 111.819 108.800 0.226 0.000 3.574 133 G HA2 0.437 4.397 3.960 -0.000 0.000 0.262 133 G HA3 0.437 4.397 3.960 -0.000 0.000 0.262 133 G C -0.698 174.326 174.900 0.205 0.000 1.231 133 G CA 0.015 45.222 45.100 0.178 0.000 1.608 133 G HN 0.595 nan 8.290 nan 0.000 0.628 134 V N -3.789 116.262 119.914 0.229 0.000 3.188 134 V HA 0.884 5.004 4.120 -0.000 0.000 0.305 134 V C -0.657 175.557 176.094 0.200 0.000 1.232 134 V CA -1.030 61.412 62.300 0.237 0.000 1.043 134 V CB 1.910 33.895 31.823 0.270 0.000 1.068 134 V HN 0.000 nan 8.190 nan 0.000 0.439 135 S N 1.886 117.708 115.700 0.203 0.000 2.526 135 S HA 0.870 5.340 4.470 -0.000 0.000 0.293 135 S C -0.759 173.956 174.600 0.192 0.000 1.092 135 S CA -0.626 57.680 58.200 0.176 0.000 0.980 135 S CB 1.307 64.600 63.200 0.154 0.000 1.048 135 S HN 0.746 nan 8.310 nan 0.000 0.483 136 L N 2.947 124.279 121.223 0.182 0.000 2.333 136 L HA 0.659 4.999 4.340 -0.000 0.000 0.269 136 L C -1.005 175.975 176.870 0.184 0.000 1.010 136 L CA -0.825 54.134 54.840 0.199 0.000 0.818 136 L CB 1.280 43.451 42.059 0.186 0.000 1.306 136 L HN 0.355 nan 8.230 nan 0.000 0.430 137 L N 3.537 124.865 121.223 0.175 0.000 2.372 137 L HA 0.554 4.894 4.340 -0.000 0.000 0.273 137 L C -0.899 176.086 176.870 0.191 0.000 0.989 137 L CA -0.257 54.684 54.840 0.169 0.000 0.841 137 L CB 1.876 43.993 42.059 0.097 0.000 1.225 137 L HN 0.477 nan 8.230 nan 0.000 0.414 138 I N 3.017 123.722 120.570 0.224 0.000 2.406 138 I HA 0.645 4.815 4.170 -0.000 0.000 0.290 138 I C 0.000 176.271 176.117 0.257 0.000 0.999 138 I CA -0.368 61.062 61.300 0.216 0.000 1.124 138 I CB 2.048 40.146 38.000 0.164 0.000 1.289 138 I HN 0.593 nan 8.210 nan 0.000 0.441 139 A N 4.502 127.463 122.820 0.235 0.000 2.371 139 A HA 0.978 5.298 4.320 -0.000 0.000 0.311 139 A C -0.267 177.476 177.584 0.265 0.000 1.068 139 A CA -0.419 51.767 52.037 0.248 0.000 0.744 139 A CB 1.657 20.779 19.000 0.203 0.000 1.239 139 A HN 0.860 nan 8.150 nan 0.000 0.435 140 G N 0.298 109.274 108.800 0.294 0.000 2.606 140 G HA2 0.591 4.551 3.960 -0.000 0.000 0.300 140 G HA3 0.591 4.551 3.960 -0.000 0.000 0.300 140 G C -1.727 173.369 174.900 0.328 0.000 1.360 140 G CA -0.376 44.894 45.100 0.284 0.000 0.783 140 G HN 1.085 nan 8.290 nan 0.000 0.484 141 H N -0.043 119.086 119.070 0.098 0.000 2.930 141 H HA 0.608 5.164 4.556 -0.000 0.000 0.371 141 H C -1.822 173.463 175.328 -0.072 0.000 1.169 141 H CA -0.231 55.762 56.048 -0.090 0.000 1.157 141 H CB 2.676 32.245 29.762 -0.322 0.000 1.789 141 H HN 0.765 nan 8.280 nan 0.000 0.547 142 D N 1.568 121.527 120.400 -0.735 0.000 2.837 142 D HA 0.083 4.723 4.640 -0.000 0.000 0.220 142 D C 0.677 176.656 176.300 -0.535 0.000 1.236 142 D CA -0.752 53.012 54.000 -0.392 0.000 0.838 142 D CB 1.592 42.310 40.800 -0.136 0.000 1.647 142 D HN 0.541 nan 8.370 nan 0.000 0.486 143 E N 0.580 120.647 120.200 -0.222 0.000 2.108 143 E HA -0.260 4.090 4.350 -0.000 0.000 0.203 143 E C 0.481 176.886 176.600 -0.324 0.000 1.022 143 E CA 1.611 57.879 56.400 -0.220 0.000 0.823 143 E CB -0.077 29.551 29.700 -0.119 0.000 0.744 143 E HN 0.579 nan 8.360 nan 0.000 0.456 144 F N -0.453 119.415 119.950 -0.137 0.000 2.765 144 F HA 0.188 4.715 4.527 -0.000 0.000 0.302 144 F C 1.391 177.133 175.800 -0.096 0.000 1.111 144 F CA 0.147 58.091 58.000 -0.093 0.000 1.359 144 F CB 0.409 39.373 39.000 -0.060 0.000 1.097 144 F HN 0.019 nan 8.300 nan 0.000 0.577 145 N N -0.965 117.717 118.700 -0.031 0.000 2.113 145 N HA 0.194 4.934 4.740 -0.000 0.000 0.223 145 N C 1.303 176.750 175.510 -0.105 0.000 1.310 145 N CA 0.822 53.854 53.050 -0.029 0.000 0.896 145 N CB 1.186 39.678 38.487 0.010 0.000 1.097 145 N HN 0.284 nan 8.380 nan 0.000 0.507 146 G N 1.772 110.385 108.800 -0.312 0.000 2.550 146 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.277 146 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.277 146 G C -0.331 174.377 174.900 -0.321 0.000 1.190 146 G CA -0.042 44.845 45.100 -0.356 0.000 0.971 146 G HN 0.163 nan 8.290 nan 0.000 0.559 147 F N -0.377 119.683 119.950 0.185 0.000 2.375 147 F HA 0.822 5.349 4.527 -0.000 0.000 0.317 147 F C 0.567 176.444 175.800 0.129 0.000 1.124 147 F CA -0.246 57.870 58.000 0.192 0.000 1.050 147 F CB 1.574 40.688 39.000 0.189 0.000 1.314 147 F HN 0.611 nan 8.300 nan 0.000 0.511 148 L N 1.247 122.471 121.223 0.002 0.000 2.705 148 L HA 0.449 4.788 4.340 -0.000 0.000 0.260 148 L C -2.215 174.613 176.870 -0.071 0.000 0.921 148 L CA -0.611 54.276 54.840 0.078 0.000 0.948 148 L CB 1.066 43.184 42.059 0.098 0.000 1.427 148 L HN 0.517 nan 8.230 nan 0.000 0.432 149 Y N 2.309 122.754 120.300 0.241 0.000 2.545 149 Y HA 0.695 5.245 4.550 -0.000 0.000 0.348 149 Y C -0.442 175.653 175.900 0.325 0.000 1.002 149 Y CA -0.441 57.833 58.100 0.290 0.000 1.039 149 Y CB 2.232 40.805 38.460 0.188 0.000 1.271 149 Y HN 0.636 nan 8.280 nan 0.000 0.467 150 Q N 1.695 121.853 119.800 0.598 0.000 2.353 150 Q HA 0.751 5.091 4.340 -0.000 0.000 0.268 150 Q C -2.123 174.062 176.000 0.310 0.000 1.045 150 Q CA -0.827 55.268 55.803 0.488 0.000 0.811 150 Q CB 1.986 31.168 28.738 0.741 0.000 1.305 150 Q HN 0.599 nan 8.270 nan 0.000 0.447 151 V N 3.622 123.661 119.914 0.209 0.000 2.483 151 V HA 0.347 4.467 4.120 -0.000 0.000 0.297 151 V C -0.808 175.359 176.094 0.122 0.000 1.027 151 V CA -0.866 61.495 62.300 0.102 0.000 0.855 151 V CB 1.744 33.593 31.823 0.043 0.000 0.995 151 V HN 0.802 nan 8.190 nan 0.000 0.424 152 D N 5.293 125.756 120.400 0.105 0.000 2.332 152 D HA 0.409 5.049 4.640 -0.000 0.000 0.252 152 D C -1.711 174.660 176.300 0.118 0.000 1.050 152 D CA -1.984 52.107 54.000 0.151 0.000 0.970 152 D CB 1.666 42.594 40.800 0.212 0.000 1.141 152 D HN 0.176 nan 8.370 nan 0.000 0.485 153 P HA -0.147 nan 4.420 nan 0.000 0.220 153 P C 1.068 178.435 177.300 0.113 0.000 1.144 153 P CA 1.291 64.475 63.100 0.139 0.000 0.800 153 P CB 0.181 31.965 31.700 0.140 0.000 0.772 154 S N -2.363 113.394 115.700 0.095 0.000 2.461 154 S HA 0.155 4.625 4.470 -0.000 0.000 0.228 154 S C 1.761 176.401 174.600 0.068 0.000 1.005 154 S CA 0.903 59.146 58.200 0.072 0.000 0.942 154 S CB -0.950 62.297 63.200 0.078 0.000 0.776 154 S HN 0.270 nan 8.310 nan 0.000 0.514 155 G N 0.200 109.041 108.800 0.068 0.000 2.184 155 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.206 155 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.206 155 G C 0.101 175.048 174.900 0.079 0.000 0.995 155 G CA -0.016 45.123 45.100 0.065 0.000 0.651 155 G HN 0.606 nan 8.290 nan 0.000 0.511 156 S N 0.302 116.011 115.700 0.014 0.000 2.580 156 S HA 0.674 5.144 4.470 -0.000 0.000 0.274 156 S C -0.279 174.116 174.600 -0.342 0.000 1.329 156 S CA 0.394 58.507 58.200 -0.145 0.000 1.036 156 S CB 0.610 63.744 63.200 -0.110 0.000 0.919 156 S HN 1.060 nan 8.310 nan 0.000 0.515 157 Y N -0.293 119.588 120.300 -0.698 0.000 2.562 157 Y HA 0.824 5.374 4.550 -0.000 0.000 0.345 157 Y C -1.478 173.944 175.900 -0.797 0.000 1.045 157 Y CA -1.778 55.860 58.100 -0.770 0.000 1.028 157 Y CB 0.836 39.145 38.460 -0.252 0.000 1.297 157 Y HN 0.474 nan 8.280 nan 0.000 0.463 158 F N 0.644 120.748 119.950 0.257 0.000 2.613 158 F HA 0.778 5.305 4.527 -0.000 0.000 0.310 158 F C -3.006 172.757 175.800 -0.063 0.000 1.085 158 F CA -2.989 55.005 58.000 -0.010 0.000 0.945 158 F CB 1.856 40.702 39.000 -0.257 0.000 1.298 158 F HN 0.260 nan 8.300 nan 0.000 0.455 159 P HA 0.296 nan 4.420 nan 0.000 0.288 159 P C -1.659 175.338 177.300 -0.505 0.000 1.267 159 P CA -0.192 62.610 63.100 -0.497 0.000 0.815 159 P CB 1.262 32.692 31.700 -0.449 0.000 0.989 160 W N 1.707 122.872 121.300 -0.224 0.000 2.962 160 W HA 0.431 5.091 4.660 -0.000 0.000 0.341 160 W C 1.382 177.739 176.519 -0.271 0.000 1.155 160 W CA -0.519 56.704 57.345 -0.202 0.000 1.165 160 W CB 2.044 31.419 29.460 -0.141 0.000 1.435 160 W HN 0.267 nan 8.180 nan 0.000 0.546 161 K N 1.313 121.648 120.400 -0.110 0.000 2.202 161 K HA 0.483 4.803 4.320 -0.000 0.000 0.201 161 K C 0.273 176.572 176.600 -0.501 0.000 1.051 161 K CA 0.704 56.682 56.287 -0.516 0.000 0.977 161 K CB 0.484 32.199 32.500 -1.308 0.000 0.792 161 K HN 0.342 nan 8.250 nan 0.000 0.469 162 A N 0.196 122.807 122.820 -0.348 0.000 2.599 162 A HA 0.582 4.902 4.320 -0.000 0.000 0.294 162 A C -0.925 176.474 177.584 -0.309 0.000 1.055 162 A CA -0.502 51.372 52.037 -0.271 0.000 0.683 162 A CB 1.891 20.700 19.000 -0.318 0.000 1.278 162 A HN -0.047 nan 8.150 nan 0.000 0.412 163 T N -1.118 113.215 114.554 -0.369 0.000 2.676 163 T HA 0.774 5.124 4.350 -0.000 0.000 0.308 163 T C -1.667 172.804 174.700 -0.381 0.000 1.740 163 T CA 0.527 62.273 62.100 -0.590 0.000 0.982 163 T CB 1.034 69.083 68.868 -1.365 0.000 1.724 163 T HN 2.560 nan 8.240 nan 0.000 0.497 164 A N 1.279 123.879 122.820 -0.367 0.000 2.572 164 A HA 0.917 5.237 4.320 -0.000 0.000 0.295 164 A C -1.201 176.266 177.584 -0.196 0.000 1.072 164 A CA -0.718 51.190 52.037 -0.215 0.000 0.691 164 A CB 1.089 20.008 19.000 -0.135 0.000 1.291 164 A HN 1.268 nan 8.150 nan 0.000 0.404 165 I N -1.672 118.821 120.570 -0.128 0.000 3.074 165 I HA 0.959 5.129 4.170 -0.000 0.000 0.310 165 I C 0.396 176.470 176.117 -0.072 0.000 1.153 165 I CA -0.412 60.838 61.300 -0.084 0.000 0.993 165 I CB 1.998 39.972 38.000 -0.044 0.000 1.237 165 I HN 2.036 nan 8.210 nan 0.000 0.443 166 G N 2.248 111.021 108.800 -0.045 0.000 2.548 166 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.208 166 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.208 166 G C 0.170 175.047 174.900 -0.038 0.000 1.308 166 G CA 0.160 45.232 45.100 -0.047 0.000 0.924 166 G HN 1.032 nan 8.290 nan 0.000 0.540 167 K N -0.329 120.048 120.400 -0.039 0.000 2.005 167 K HA -0.196 4.124 4.320 -0.000 0.000 0.229 167 K C 2.086 178.667 176.600 -0.032 0.000 1.050 167 K CA 2.502 58.770 56.287 -0.031 0.000 0.994 167 K CB -0.758 31.721 32.500 -0.035 0.000 0.736 167 K HN 1.094 nan 8.250 nan 0.000 0.448 168 G N -0.344 108.433 108.800 -0.039 0.000 4.294 168 G HA2 0.108 4.068 3.960 -0.000 0.000 0.301 168 G HA3 0.108 4.068 3.960 -0.000 0.000 0.301 168 G C 0.805 175.681 174.900 -0.040 0.000 1.321 168 G CA 0.207 45.284 45.100 -0.038 0.000 1.190 168 G HN 0.378 nan 8.290 nan 0.000 0.600 169 S N -0.447 115.227 115.700 -0.045 0.000 2.368 169 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 169 S C 2.279 176.846 174.600 -0.054 0.000 1.030 169 S CA 1.284 59.448 58.200 -0.061 0.000 0.999 169 S CB -0.379 62.779 63.200 -0.069 0.000 0.844 169 S HN 0.115 nan 8.310 nan 0.000 0.459 170 V N 3.099 122.991 119.914 -0.037 0.000 2.233 170 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 170 V C 3.186 179.270 176.094 -0.016 0.000 1.050 170 V CA 1.932 64.216 62.300 -0.027 0.000 1.010 170 V CB -1.690 30.123 31.823 -0.017 0.000 0.637 170 V HN 0.677 nan 8.190 nan 0.000 0.444 171 A N -0.013 122.798 122.820 -0.015 0.000 1.877 171 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 171 A C 2.441 180.043 177.584 0.030 0.000 1.186 171 A CA 2.358 54.392 52.037 -0.004 0.000 0.620 171 A CB -0.962 18.020 19.000 -0.030 0.000 0.822 171 A HN 0.615 nan 8.150 nan 0.000 0.443 172 A N -0.307 122.524 122.820 0.017 0.000 1.908 172 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 172 A C 2.141 179.756 177.584 0.051 0.000 1.181 172 A CA 1.855 53.927 52.037 0.058 0.000 0.627 172 A CB -0.458 18.546 19.000 0.007 0.000 0.818 172 A HN 0.530 nan 8.150 nan 0.000 0.445 173 K N -0.986 119.400 120.400 -0.022 0.000 2.026 173 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 173 K C 2.150 178.746 176.600 -0.006 0.000 1.048 173 K CA 1.788 58.036 56.287 -0.065 0.000 0.929 173 K CB -0.588 31.844 32.500 -0.112 0.000 0.713 173 K HN 0.485 nan 8.250 nan 0.000 0.439 174 T N 1.328 115.900 114.554 0.031 0.000 2.720 174 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 174 T C 1.472 176.245 174.700 0.122 0.000 1.037 174 T CA 1.337 63.473 62.100 0.061 0.000 1.144 174 T CB -0.333 68.571 68.868 0.059 0.000 0.864 174 T HN 0.173 nan 8.240 nan 0.000 0.444 175 F N 1.484 121.421 119.950 -0.022 0.000 2.186 175 F HA 0.094 4.621 4.527 -0.000 0.000 0.299 175 F C 1.843 177.648 175.800 0.009 0.000 1.090 175 F CA 0.670 58.663 58.000 -0.012 0.000 1.307 175 F CB -0.587 38.396 39.000 -0.028 0.000 1.019 175 F HN 0.082 nan 8.300 nan 0.000 0.489 176 L N -0.156 120.986 121.223 -0.134 0.000 2.093 176 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 176 L C 2.318 179.139 176.870 -0.082 0.000 1.085 176 L CA 1.375 56.097 54.840 -0.197 0.000 0.755 176 L CB -0.694 41.299 42.059 -0.109 0.000 0.904 176 L HN 0.122 nan 8.230 nan 0.000 0.435 177 E N 0.255 120.437 120.200 -0.030 0.000 2.110 177 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 177 E C 2.117 178.741 176.600 0.040 0.000 0.988 177 E CA 1.122 57.540 56.400 0.030 0.000 0.804 177 E CB 0.006 29.725 29.700 0.030 0.000 0.745 177 E HN 0.431 nan 8.360 nan 0.000 0.458 178 K N 0.157 120.552 120.400 -0.009 0.000 2.155 178 K HA -0.016 4.304 4.320 -0.000 0.000 0.203 178 K C 1.993 178.563 176.600 -0.051 0.000 1.052 178 K CA 0.699 56.982 56.287 -0.006 0.000 0.948 178 K CB 0.210 32.732 32.500 0.035 0.000 0.728 178 K HN -0.030 nan 8.250 nan 0.000 0.448 179 R N -0.825 119.580 120.500 -0.159 0.000 2.265 179 R HA 0.027 4.367 4.340 -0.000 0.000 0.194 179 R C 0.419 176.686 176.300 -0.056 0.000 0.931 179 R CA 0.077 56.080 56.100 -0.162 0.000 1.032 179 R CB -0.252 29.826 30.300 -0.371 0.000 0.980 179 R HN 0.145 nan 8.270 nan 0.000 0.497 180 W N 3.711 124.927 121.300 -0.140 0.000 2.218 180 W HA 0.121 4.781 4.660 -0.000 0.000 0.326 180 W C -0.066 176.423 176.519 -0.050 0.000 1.276 180 W CA 0.182 57.476 57.345 -0.085 0.000 1.210 180 W CB 0.584 30.003 29.460 -0.067 0.000 1.143 180 W HN 0.158 nan 8.180 nan 0.000 0.563 181 N N 1.567 119.653 118.700 -1.024 0.000 2.591 181 N HA 0.166 4.906 4.740 -0.000 0.000 0.263 181 N C -0.729 173.822 175.510 -1.598 0.000 1.308 181 N CA -0.723 51.777 53.050 -0.915 0.000 0.837 181 N CB 1.203 39.438 38.487 -0.421 0.000 1.548 181 N HN 0.319 nan 8.380 nan 0.000 0.493 182 D N -0.751 119.069 120.400 -0.967 0.000 2.355 182 D HA -0.011 4.629 4.640 -0.000 0.000 0.253 182 D C -0.201 175.893 176.300 -0.342 0.000 1.187 182 D CA 0.436 54.086 54.000 -0.584 0.000 0.900 182 D CB -0.168 40.570 40.800 -0.104 0.000 0.915 182 D HN 0.762 nan 8.370 nan 0.000 0.516 183 E N -0.452 119.509 120.200 -0.399 0.000 2.676 183 E HA 0.180 4.530 4.350 -0.000 0.000 0.222 183 E C 0.179 176.643 176.600 -0.227 0.000 0.968 183 E CA -0.393 55.867 56.400 -0.233 0.000 1.090 183 E CB 0.817 30.413 29.700 -0.175 0.000 1.066 183 E HN 0.269 nan 8.360 nan 0.000 0.496 184 L N 2.185 123.214 121.223 -0.323 0.000 2.490 184 L HA 0.053 4.393 4.340 -0.000 0.000 0.274 184 L C 0.872 177.653 176.870 -0.147 0.000 1.201 184 L CA 0.500 55.196 54.840 -0.239 0.000 0.869 184 L CB 0.275 42.158 42.059 -0.293 0.000 1.123 184 L HN 0.114 nan 8.230 nan 0.000 0.484 185 E N 1.807 121.940 120.200 -0.111 0.000 2.280 185 E HA 0.059 4.409 4.350 -0.000 0.000 0.261 185 E C 0.553 177.101 176.600 -0.087 0.000 1.088 185 E CA -0.628 55.718 56.400 -0.089 0.000 0.915 185 E CB 1.553 31.210 29.700 -0.073 0.000 1.141 185 E HN 0.456 nan 8.360 nan 0.000 0.433 186 L N 2.459 123.623 121.223 -0.098 0.000 2.012 186 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 186 L C 1.945 178.779 176.870 -0.059 0.000 1.073 186 L CA 1.914 56.693 54.840 -0.102 0.000 0.748 186 L CB -0.498 41.484 42.059 -0.129 0.000 0.891 186 L HN 0.535 nan 8.230 nan 0.000 0.431 187 E N 0.004 120.174 120.200 -0.050 0.000 2.130 187 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 187 E C 1.878 178.479 176.600 0.002 0.000 0.998 187 E CA 1.437 57.821 56.400 -0.026 0.000 0.806 187 E CB -0.345 29.332 29.700 -0.038 0.000 0.738 187 E HN 0.619 nan 8.360 nan 0.000 0.459 188 D N 0.365 120.754 120.400 -0.018 0.000 2.097 188 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 188 D C 1.881 178.205 176.300 0.040 0.000 0.984 188 D CA 1.534 55.536 54.000 0.003 0.000 0.826 188 D CB -0.441 40.329 40.800 -0.050 0.000 0.973 188 D HN 0.163 nan 8.370 nan 0.000 0.460 189 A N 0.850 123.673 122.820 0.005 0.000 1.908 189 A HA -0.163 4.156 4.320 -0.000 0.000 0.218 189 A C 2.390 179.995 177.584 0.036 0.000 1.181 189 A CA 1.048 53.100 52.037 0.026 0.000 0.627 189 A CB -0.800 18.211 19.000 0.018 0.000 0.818 189 A HN 0.206 nan 8.150 nan 0.000 0.445 190 I N -1.565 119.024 120.570 0.031 0.000 2.179 190 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 190 I C 2.537 178.699 176.117 0.075 0.000 1.088 190 I CA 1.897 63.217 61.300 0.034 0.000 1.357 190 I CB -0.544 37.466 38.000 0.018 0.000 1.051 190 I HN 0.550 nan 8.210 nan 0.000 0.409 191 H N 1.429 120.504 119.070 0.008 0.000 2.290 191 H HA -0.175 4.381 4.556 -0.000 0.000 0.298 191 H C 2.124 177.485 175.328 0.055 0.000 1.087 191 H CA 1.951 58.017 56.048 0.029 0.000 1.291 191 H CB 0.027 29.798 29.762 0.014 0.000 1.369 191 H HN 0.073 nan 8.280 nan 0.000 0.492 192 I N 0.821 121.413 120.570 0.036 0.000 2.264 192 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 192 I C 2.689 178.809 176.117 0.005 0.000 1.111 192 I CA 1.355 62.641 61.300 -0.023 0.000 1.382 192 I CB -1.844 36.141 38.000 -0.025 0.000 1.060 192 I HN 0.449 nan 8.210 nan 0.000 0.418 193 A N 1.115 123.949 122.820 0.023 0.000 1.877 193 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 193 A C 2.425 180.056 177.584 0.078 0.000 1.186 193 A CA 1.329 53.392 52.037 0.043 0.000 0.620 193 A CB -0.895 18.122 19.000 0.029 0.000 0.822 193 A HN 0.399 nan 8.150 nan 0.000 0.443 194 L N -0.665 120.596 121.223 0.063 0.000 2.083 194 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 194 L C 2.588 179.561 176.870 0.172 0.000 1.083 194 L CA 1.015 55.944 54.840 0.148 0.000 0.752 194 L CB -0.560 41.556 42.059 0.096 0.000 0.899 194 L HN 0.391 nan 8.230 nan 0.000 0.433 195 L N -0.878 120.367 121.223 0.036 0.000 2.027 195 L HA -0.190 4.150 4.340 -0.000 0.000 0.206 195 L C 2.641 179.580 176.870 0.116 0.000 1.074 195 L CA 1.629 56.494 54.840 0.042 0.000 0.745 195 L CB -0.938 41.181 42.059 0.099 0.000 0.898 195 L HN 0.252 nan 8.230 nan 0.000 0.433 196 T N 0.149 114.876 114.554 0.288 0.000 2.759 196 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 196 T C 1.820 176.572 174.700 0.088 0.000 1.042 196 T CA 1.176 63.459 62.100 0.305 0.000 1.140 196 T CB -0.240 68.795 68.868 0.279 0.000 0.864 196 T HN 0.057 nan 8.240 nan 0.000 0.455 197 L N 1.135 122.420 121.223 0.104 0.000 2.156 197 L HA 0.148 4.488 4.340 -0.000 0.000 0.208 197 L C 2.357 179.195 176.870 -0.054 0.000 1.095 197 L CA 1.533 56.444 54.840 0.119 0.000 0.770 197 L CB -0.548 41.681 42.059 0.284 0.000 0.914 197 L HN 0.113 nan 8.230 nan 0.000 0.439 198 K N -0.642 119.546 120.400 -0.353 0.000 2.063 198 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 198 K C 1.795 178.089 176.600 -0.510 0.000 1.048 198 K CA 1.469 57.187 56.287 -0.949 0.000 0.928 198 K CB 0.083 32.077 32.500 -0.844 0.000 0.713 198 K HN 0.269 nan 8.250 nan 0.000 0.442 199 E N 0.807 120.810 120.200 -0.329 0.000 2.110 199 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 199 E C 0.979 177.471 176.600 -0.180 0.000 0.988 199 E CA 0.598 56.844 56.400 -0.257 0.000 0.804 199 E CB -0.224 29.319 29.700 -0.261 0.000 0.745 199 E HN 0.187 nan 8.360 nan 0.000 0.458 203 E N 2.608 122.796 120.200 -0.021 0.000 2.011 203 E HA 0.170 4.520 4.350 -0.000 0.000 0.191 203 E C 1.668 178.261 176.600 -0.011 0.000 0.980 203 E CA 1.496 57.881 56.400 -0.026 0.000 0.814 203 E CB -0.120 29.570 29.700 -0.016 0.000 0.775 203 E HN 0.842 nan 8.360 nan 0.000 0.454 204 G N 0.823 109.632 108.800 0.014 0.000 3.224 204 G HA2 0.014 3.974 3.960 -0.000 0.000 0.161 204 G HA3 0.014 3.974 3.960 -0.000 0.000 0.161 204 G C 0.045 174.979 174.900 0.056 0.000 1.872 204 G CA -0.433 44.681 45.100 0.025 0.000 1.012 204 G HN -0.008 nan 8.290 nan 0.000 0.504 205 E N -0.333 119.906 120.200 0.065 0.000 2.415 205 E HA 0.202 4.552 4.350 -0.000 0.000 0.262 205 E C -1.473 175.236 176.600 0.181 0.000 1.038 205 E CA 0.108 56.563 56.400 0.092 0.000 0.921 205 E CB 1.307 31.038 29.700 0.051 0.000 0.950 205 E HN 0.160 nan 8.360 nan 0.000 0.438 206 F N 3.844 123.784 119.950 -0.017 0.000 2.949 206 F HA 0.202 4.729 4.527 -0.000 0.000 0.376 206 F C -0.900 174.892 175.800 -0.014 0.000 1.205 206 F CA -0.583 57.406 58.000 -0.019 0.000 1.155 206 F CB 0.309 39.294 39.000 -0.024 0.000 1.495 206 F HN 0.433 nan 8.300 nan 0.000 0.551 207 N N 0.773 119.330 118.700 -0.237 0.000 3.039 207 N HA 0.431 5.171 4.740 -0.000 0.000 0.257 207 N C 0.633 176.000 175.510 -0.239 0.000 1.497 207 N CA -0.609 52.318 53.050 -0.206 0.000 0.861 207 N CB 0.592 39.034 38.487 -0.074 0.000 1.479 207 N HN 0.217 nan 8.380 nan 0.000 0.547 208 G N -1.477 107.226 108.800 -0.162 0.000 2.615 208 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.213 208 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.213 208 G C -0.225 174.617 174.900 -0.097 0.000 1.135 208 G CA 0.597 45.617 45.100 -0.132 0.000 0.772 208 G HN 0.661 nan 8.290 nan 0.000 0.542 209 D N 0.437 120.786 120.400 -0.085 0.000 2.491 209 D HA 0.195 4.835 4.640 -0.000 0.000 0.228 209 D C 0.894 177.164 176.300 -0.051 0.000 1.183 209 D CA -0.489 53.479 54.000 -0.052 0.000 0.827 209 D CB 0.515 41.295 40.800 -0.033 0.000 0.989 209 D HN 0.225 nan 8.370 nan 0.000 0.494 210 I N 1.380 121.862 120.570 -0.147 0.000 2.758 210 I HA -0.351 3.819 4.170 -0.000 0.000 0.137 210 I C 0.642 176.697 176.117 -0.103 0.000 0.886 210 I CA 1.343 62.545 61.300 -0.164 0.000 2.766 210 I CB 0.218 38.021 38.000 -0.329 0.000 0.581 210 I HN 0.093 nan 8.210 nan 0.000 0.352 211 E N 6.318 126.476 120.200 -0.070 0.000 2.241 211 E HA 0.727 5.077 4.350 -0.000 0.000 0.263 211 E C -1.476 175.103 176.600 -0.035 0.000 0.882 211 E CA -0.768 55.610 56.400 -0.037 0.000 0.769 211 E CB 1.565 31.262 29.700 -0.005 0.000 1.185 211 E HN 0.478 nan 8.360 nan 0.000 0.415 212 L N 3.500 124.699 121.223 -0.040 0.000 2.455 212 L HA 0.892 5.232 4.340 -0.000 0.000 0.264 212 L C -1.664 175.161 176.870 -0.075 0.000 0.968 212 L CA -0.425 54.387 54.840 -0.047 0.000 0.827 212 L CB 1.749 43.774 42.059 -0.057 0.000 1.317 212 L HN 0.706 nan 8.230 nan 0.000 0.407 213 A N 4.227 126.986 122.820 -0.101 0.000 2.479 213 A HA 0.919 5.239 4.320 -0.000 0.000 0.296 213 A C -1.219 176.221 177.584 -0.240 0.000 1.121 213 A CA -0.588 51.300 52.037 -0.248 0.000 0.743 213 A CB 1.777 20.552 19.000 -0.376 0.000 1.323 213 A HN 0.757 nan 8.150 nan 0.000 0.415 214 I N -2.012 118.353 120.570 -0.341 0.000 3.042 214 I HA 0.720 4.890 4.170 -0.000 0.000 0.310 214 I C -1.302 174.697 176.117 -0.198 0.000 1.117 214 I CA -0.886 60.288 61.300 -0.209 0.000 1.003 214 I CB 2.067 39.975 38.000 -0.152 0.000 1.228 214 I HN 0.300 nan 8.210 nan 0.000 0.443 215 I N 3.160 123.704 120.570 -0.044 0.000 2.437 215 I HA 0.617 4.787 4.170 -0.000 0.000 0.279 215 I C 0.420 176.613 176.117 0.125 0.000 1.028 215 I CA 0.026 61.398 61.300 0.120 0.000 1.142 215 I CB 0.099 38.273 38.000 0.290 0.000 1.266 215 I HN 1.030 nan 8.210 nan 0.000 0.461 216 G N 5.335 114.195 108.800 0.101 0.000 3.356 216 G HA2 0.317 4.277 3.960 -0.000 0.000 0.178 216 G HA3 0.317 4.277 3.960 -0.000 0.000 0.178 216 G C -0.480 174.500 174.900 0.134 0.000 1.130 216 G CA -0.202 44.944 45.100 0.078 0.000 0.800 216 G HN 0.356 nan 8.290 nan 0.000 0.669 217 D N 0.620 121.053 120.400 0.055 0.000 2.361 217 D HA 0.449 5.089 4.640 -0.000 0.000 0.239 217 D C 1.046 177.353 176.300 0.010 0.000 1.200 217 D CA 1.353 55.368 54.000 0.025 0.000 0.915 217 D CB 0.421 41.229 40.800 0.013 0.000 1.170 217 D HN 0.940 nan 8.370 nan 0.000 0.444 218 G N 1.029 109.857 108.800 0.047 0.000 2.954 218 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.672 218 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.672 218 G C -2.517 172.413 174.900 0.050 0.000 1.598 218 G CA -0.906 44.221 45.100 0.046 0.000 1.063 218 G HN 0.441 nan 8.290 nan 0.000 0.584 219 P HA 0.206 nan 4.420 nan 0.000 0.271 219 P C 0.532 177.883 177.300 0.085 0.000 1.218 219 P CA -0.205 62.935 63.100 0.067 0.000 0.780 219 P CB 0.991 32.739 31.700 0.079 0.000 0.901 220 R N 1.143 121.705 120.500 0.105 0.000 2.246 220 R HA 0.138 4.478 4.340 -0.000 0.000 0.199 220 R C 0.822 177.209 176.300 0.145 0.000 0.984 220 R CA 0.077 56.240 56.100 0.106 0.000 1.015 220 R CB -0.118 30.243 30.300 0.102 0.000 0.930 220 R HN 0.457 nan 8.270 nan 0.000 0.475 221 F N 1.919 121.890 119.950 0.035 0.000 2.443 221 F HA 0.234 4.761 4.527 -0.000 0.000 0.353 221 F C 0.046 175.861 175.800 0.024 0.000 1.101 221 F CA -0.112 57.909 58.000 0.036 0.000 1.226 221 F CB 0.557 39.569 39.000 0.020 0.000 1.140 221 F HN -0.265 nan 8.300 nan 0.000 0.557 222 R N 6.042 126.160 120.500 -0.637 0.000 2.515 222 R HA 0.234 4.574 4.340 -0.000 0.000 0.278 222 R C -1.647 174.339 176.300 -0.525 0.000 1.107 222 R CA -0.886 54.992 56.100 -0.369 0.000 0.945 222 R CB 1.355 31.570 30.300 -0.141 0.000 1.219 222 R HN 0.762 nan 8.270 nan 0.000 0.434 223 K N 5.076 125.309 120.400 -0.277 0.000 2.234 223 K HA 0.311 4.631 4.320 -0.000 0.000 0.282 223 K C -0.289 176.256 176.600 -0.092 0.000 1.039 223 K CA -0.458 55.732 56.287 -0.163 0.000 0.928 223 K CB 0.779 33.304 32.500 0.042 0.000 1.039 223 K HN 0.505 nan 8.250 nan 0.000 0.470 224 L N 3.202 124.370 121.223 -0.092 0.000 2.417 224 L HA 0.149 4.489 4.340 -0.000 0.000 0.268 224 L C 0.992 177.838 176.870 -0.039 0.000 1.158 224 L CA -0.369 54.433 54.840 -0.063 0.000 0.819 224 L CB 1.043 43.062 42.059 -0.067 0.000 1.112 224 L HN 0.807 nan 8.230 nan 0.000 0.458 225 T N -1.858 112.678 114.554 -0.031 0.000 2.899 225 T HA 0.070 4.420 4.350 -0.000 0.000 0.284 225 T C 1.174 175.855 174.700 -0.031 0.000 1.004 225 T CA -0.212 61.875 62.100 -0.022 0.000 1.043 225 T CB 1.669 70.529 68.868 -0.014 0.000 1.013 225 T HN 0.628 nan 8.240 nan 0.000 0.518 226 S N 0.508 116.190 115.700 -0.029 0.000 2.372 226 S HA -0.265 4.205 4.470 -0.000 0.000 0.227 226 S C 2.060 176.637 174.600 -0.039 0.000 1.044 226 S CA 2.143 60.319 58.200 -0.039 0.000 1.050 226 S CB -0.811 62.371 63.200 -0.030 0.000 0.901 226 S HN 0.863 nan 8.310 nan 0.000 0.447 227 Q N 1.092 120.876 119.800 -0.027 0.000 2.061 227 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 227 Q C 1.933 177.918 176.000 -0.024 0.000 0.984 227 Q CA 2.338 58.128 55.803 -0.022 0.000 0.846 227 Q CB -0.642 28.087 28.738 -0.015 0.000 0.902 227 Q HN 0.734 nan 8.270 nan 0.000 0.421 228 E N -0.397 119.787 120.200 -0.026 0.000 2.160 228 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 228 E C 1.963 178.545 176.600 -0.031 0.000 0.991 228 E CA 1.257 57.641 56.400 -0.026 0.000 0.810 228 E CB -0.170 29.512 29.700 -0.030 0.000 0.742 228 E HN 0.485 nan 8.360 nan 0.000 0.466 229 I N 1.288 121.830 120.570 -0.046 0.000 2.277 229 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 229 I C 1.942 178.025 176.117 -0.056 0.000 1.094 229 I CA 0.608 61.870 61.300 -0.064 0.000 1.393 229 I CB -0.334 37.604 38.000 -0.103 0.000 1.078 229 I HN 0.081 nan 8.210 nan 0.000 0.417 230 N N 1.196 119.865 118.700 -0.050 0.000 2.166 230 N HA -0.180 4.559 4.740 -0.000 0.000 0.186 230 N C 1.350 176.854 175.510 -0.009 0.000 1.019 230 N CA 1.405 54.436 53.050 -0.033 0.000 0.856 230 N CB -0.475 37.995 38.487 -0.028 0.000 0.993 230 N HN 0.346 nan 8.380 nan 0.000 0.426 231 D N 0.968 121.364 120.400 -0.008 0.000 2.123 231 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 231 D C 1.926 178.235 176.300 0.015 0.000 0.992 231 D CA 0.953 54.954 54.000 0.002 0.000 0.833 231 D CB -0.215 40.583 40.800 -0.003 0.000 0.954 231 D HN 0.320 nan 8.370 nan 0.000 0.455 232 R N 0.036 120.546 120.500 0.018 0.000 2.148 232 R HA 0.085 4.425 4.340 -0.000 0.000 0.223 232 R C 2.396 178.744 176.300 0.080 0.000 1.088 232 R CA 0.192 56.322 56.100 0.049 0.000 0.985 232 R CB -0.132 30.196 30.300 0.048 0.000 0.880 232 R HN 0.234 nan 8.270 nan 0.000 0.451 233 L N 0.551 121.806 121.223 0.053 0.000 2.376 233 L HA -0.110 4.230 4.340 -0.000 0.000 0.219 233 L C 1.605 178.526 176.870 0.085 0.000 1.133 233 L CA 1.126 56.014 54.840 0.080 0.000 0.816 233 L CB -0.158 41.931 42.059 0.050 0.000 0.933 233 L HN 0.214 nan 8.230 nan 0.000 0.449 234 E N 0.072 120.308 120.200 0.061 0.000 2.371 234 E HA -0.024 4.326 4.350 -0.000 0.000 0.194 234 E C 1.506 178.141 176.600 0.059 0.000 1.012 234 E CA 0.635 57.065 56.400 0.051 0.000 0.860 234 E CB 0.131 29.850 29.700 0.031 0.000 0.811 234 E HN 0.399 nan 8.360 nan 0.000 0.502 235 A N 1.166 124.032 122.820 0.078 0.000 2.545 235 A HA 0.143 4.463 4.320 -0.000 0.000 0.277 235 A C 0.469 178.165 177.584 0.186 0.000 1.301 235 A CA -0.325 51.759 52.037 0.079 0.000 0.935 235 A CB 0.120 19.138 19.000 0.030 0.000 1.093 235 A HN 0.089 nan 8.150 nan 0.000 0.519 236 L N 0.000 121.338 121.223 0.192 0.000 2.949 236 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 236 L CA 0.000 54.976 54.840 0.227 0.000 0.813 236 L CB 0.000 42.137 42.059 0.130 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502