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 3qfh_1_G DATA FIRST_RESID 28 DATA SEQUENCE SEELYYSVEY KNTATFNKLV KKKSLNVVYN IPELHVAQIK MTKMHANALA DATA SEQUENCE NYKNDIKYIN ATCXXXXXXX XXIDRTSNES LFSRQWDMNK ITNNGASYDD DATA SEQUENCE LPKHANTKIA IIDTGVMKNH DDLKNNFSTD SKNLVPLNGF RGTEPEETGD DATA SEQUENCE VHDVNDRKGH GTMVSGQTSA NGKLIGVAPN NKFTMYRVFG SKKTELLWVS DATA SEQUENCE KAIVQAANDG NQVINISVGS YIILDKNDHQ TFRKDEKVEY DALQKAINYA DATA SEQUENCE KKKKSIVVAA AGNDGIDVND KQKLKLQREY QGNGEVKDVP ASMDNVVTVG DATA SEQUENCE STDQKSNLSE FSNFGMNYTD IAAPGGSFAY LNQFGVDKWM NEGYMHKENI DATA SEQUENCE LTTANNGRYI YQAGTSLATP KVSGALALII DKYHLEKHPD KAIELLYQHG DATA SEQUENCE TSKNNKPFSR YGHGELDVYK ALNVANQKAS 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.632 174.600 0.054 0.000 1.055 28 S CA 0.000 58.227 58.200 0.046 0.000 1.107 28 S CB 0.000 63.225 63.200 0.042 0.000 0.593 29 E N 1.294 121.527 120.200 0.055 0.000 2.267 29 E HA 0.550 4.898 4.350 -0.002 0.000 0.258 29 E C -0.710 175.927 176.600 0.061 0.000 1.074 29 E CA -1.010 55.419 56.400 0.048 0.000 0.915 29 E CB 1.154 30.877 29.700 0.039 0.000 1.186 29 E HN 0.390 nan 8.360 nan 0.000 0.439 30 E N 0.810 121.029 120.200 0.032 0.000 2.200 30 E HA 0.269 4.618 4.350 -0.002 0.000 0.283 30 E C -0.836 175.747 176.600 -0.027 0.000 1.015 30 E CA -0.523 55.889 56.400 0.020 0.000 0.819 30 E CB 1.007 30.681 29.700 -0.043 0.000 1.081 30 E HN 0.248 nan 8.360 nan 0.000 0.397 31 L N 2.181 123.421 121.223 0.029 0.000 2.332 31 L HA 0.344 4.682 4.340 -0.002 0.000 0.269 31 L C -0.559 176.197 176.870 -0.190 0.000 1.016 31 L CA -0.761 54.037 54.840 -0.070 0.000 0.809 31 L CB 0.267 42.259 42.059 -0.111 0.000 1.280 31 L HN 0.438 nan 8.230 nan 0.000 0.447 32 Y N 0.698 120.872 120.300 -0.209 0.000 2.393 32 Y HA 0.368 4.916 4.550 -0.002 0.000 0.338 32 Y C -0.689 175.018 175.900 -0.321 0.000 1.029 32 Y CA 0.279 58.280 58.100 -0.165 0.000 1.239 32 Y CB 0.148 38.504 38.460 -0.173 0.000 1.170 32 Y HN 0.268 nan 8.280 nan 0.000 0.515 33 Y N 0.568 120.935 120.300 0.111 0.000 2.429 33 Y HA 0.451 5.000 4.550 -0.002 0.000 0.342 33 Y C 0.141 176.089 175.900 0.079 0.000 1.004 33 Y CA -0.866 57.275 58.100 0.068 0.000 1.075 33 Y CB 1.840 40.324 38.460 0.040 0.000 1.214 33 Y HN 0.387 nan 8.280 nan 0.000 0.455 34 S N 2.180 117.991 115.700 0.185 0.000 2.480 34 S HA 0.663 5.132 4.470 -0.002 0.000 0.286 34 S C -0.858 173.827 174.600 0.141 0.000 1.180 34 S CA -0.716 57.567 58.200 0.138 0.000 1.075 34 S CB 0.970 64.211 63.200 0.068 0.000 0.996 34 S HN 0.351 nan 8.310 nan 0.000 0.487 35 V N 3.058 123.065 119.914 0.155 0.000 2.577 35 V HA 0.406 4.525 4.120 -0.002 0.000 0.303 35 V C -0.226 175.948 176.094 0.133 0.000 1.042 35 V CA -0.752 61.642 62.300 0.157 0.000 0.872 35 V CB 1.796 33.744 31.823 0.208 0.000 0.998 35 V HN 0.879 nan 8.190 nan 0.000 0.423 36 E N 4.109 124.378 120.200 0.115 0.000 2.134 36 E HA 0.529 4.878 4.350 -0.002 0.000 0.278 36 E C -1.340 175.275 176.600 0.025 0.000 0.959 36 E CA -0.528 55.886 56.400 0.022 0.000 0.783 36 E CB 1.064 30.825 29.700 0.102 0.000 1.095 36 E HN 0.691 nan 8.360 nan 0.000 0.399 37 Y N 2.061 122.296 120.300 -0.108 0.000 2.596 37 Y HA 0.514 5.062 4.550 -0.002 0.000 0.326 37 Y C 0.577 176.416 175.900 -0.101 0.000 1.167 37 Y CA -0.969 57.068 58.100 -0.105 0.000 1.246 37 Y CB 0.970 39.294 38.460 -0.227 0.000 1.347 37 Y HN 0.265 nan 8.280 nan 0.000 0.515 38 K N -0.178 120.272 120.400 0.083 0.000 2.335 38 K HA 0.127 4.446 4.320 -0.002 0.000 0.195 38 K C -0.189 176.327 176.600 -0.139 0.000 1.058 38 K CA 0.322 56.556 56.287 -0.088 0.000 0.988 38 K CB 0.427 32.908 32.500 -0.032 0.000 0.880 38 K HN 0.712 nan 8.250 nan 0.000 0.513 39 N N -0.142 118.630 118.700 0.119 0.000 2.406 39 N HA 0.071 4.810 4.740 -0.002 0.000 0.283 39 N C -0.165 175.573 175.510 0.380 0.000 1.074 39 N CA -0.053 53.085 53.050 0.147 0.000 0.916 39 N CB 1.953 40.497 38.487 0.095 0.000 1.639 39 N HN -0.242 nan 8.380 nan 0.000 0.485 40 T N 1.602 116.419 114.554 0.438 0.000 2.746 40 T HA -0.120 4.229 4.350 -0.002 0.000 0.267 40 T C 1.851 176.695 174.700 0.239 0.000 1.039 40 T CA 1.889 64.238 62.100 0.415 0.000 1.142 40 T CB -0.168 68.894 68.868 0.324 0.000 0.866 40 T HN 0.684 nan 8.240 nan 0.000 0.444 41 A N 1.872 124.794 122.820 0.170 0.000 1.865 41 A HA -0.161 4.157 4.320 -0.002 0.000 0.217 41 A C 2.659 180.290 177.584 0.079 0.000 1.191 41 A CA 2.505 54.602 52.037 0.099 0.000 0.623 41 A CB -1.387 17.659 19.000 0.077 0.000 0.826 41 A HN 0.637 nan 8.150 nan 0.000 0.444 42 T N -3.491 111.125 114.554 0.103 0.000 2.915 42 T HA -0.114 4.235 4.350 -0.002 0.000 0.269 42 T C 1.677 176.417 174.700 0.066 0.000 1.071 42 T CA 1.407 63.554 62.100 0.079 0.000 1.132 42 T CB -0.451 68.474 68.868 0.094 0.000 0.878 42 T HN 0.315 nan 8.240 nan 0.000 0.479 43 F N 3.387 123.295 119.950 -0.069 0.000 2.084 43 F HA 0.004 4.529 4.527 -0.002 0.000 0.296 43 F C 2.016 177.686 175.800 -0.218 0.000 1.111 43 F CA 1.289 59.149 58.000 -0.232 0.000 1.224 43 F CB -0.639 37.984 39.000 -0.628 0.000 0.991 43 F HN 0.042 nan 8.300 nan 0.000 0.471 44 N N 0.850 119.432 118.700 -0.197 0.000 2.069 44 N HA -0.217 4.522 4.740 -0.002 0.000 0.191 44 N C 1.835 177.198 175.510 -0.245 0.000 1.031 44 N CA 1.469 54.366 53.050 -0.255 0.000 0.852 44 N CB -0.594 37.846 38.487 -0.079 0.000 1.018 44 N HN 0.206 nan 8.380 nan 0.000 0.423 45 K N 0.804 121.116 120.400 -0.147 0.000 2.020 45 K HA -0.087 4.231 4.320 -0.002 0.000 0.212 45 K C 1.910 178.409 176.600 -0.169 0.000 1.050 45 K CA 0.822 57.041 56.287 -0.114 0.000 0.929 45 K CB -0.654 31.815 32.500 -0.052 0.000 0.714 45 K HN 0.067 nan 8.250 nan 0.000 0.443 46 L N -0.046 121.043 121.223 -0.224 0.000 2.093 46 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 46 L C 1.927 178.581 176.870 -0.360 0.000 1.085 46 L CA 1.335 56.010 54.840 -0.276 0.000 0.755 46 L CB -0.376 41.517 42.059 -0.277 0.000 0.904 46 L HN 0.032 nan 8.230 nan 0.000 0.435 47 V N -0.118 119.495 119.914 -0.502 0.000 2.332 47 V HA -0.347 3.772 4.120 -0.002 0.000 0.248 47 V C 2.644 178.565 176.094 -0.288 0.000 1.055 47 V CA 2.229 64.245 62.300 -0.474 0.000 1.038 47 V CB -0.673 30.781 31.823 -0.615 0.000 0.651 47 V HN 0.524 nan 8.190 nan 0.000 0.450 48 K N 0.259 120.518 120.400 -0.235 0.000 2.025 48 K HA -0.231 4.088 4.320 -0.002 0.000 0.207 48 K C 2.318 178.837 176.600 -0.136 0.000 1.049 48 K CA 1.819 58.011 56.287 -0.158 0.000 0.933 48 K CB -0.195 32.231 32.500 -0.123 0.000 0.714 48 K HN 0.369 nan 8.250 nan 0.000 0.438 49 K N 0.594 120.911 120.400 -0.138 0.000 2.020 49 K HA -0.158 4.161 4.320 -0.002 0.000 0.212 49 K C 1.216 177.746 176.600 -0.116 0.000 1.050 49 K CA 1.683 57.905 56.287 -0.108 0.000 0.929 49 K CB 0.104 32.542 32.500 -0.103 0.000 0.714 49 K HN -0.028 nan 8.250 nan 0.000 0.443 50 K N 0.724 121.026 120.400 -0.164 0.000 2.437 50 K HA 0.097 4.416 4.320 -0.002 0.000 0.198 50 K C 0.031 176.530 176.600 -0.168 0.000 1.024 50 K CA 0.200 56.391 56.287 -0.161 0.000 1.148 50 K CB 0.586 32.960 32.500 -0.210 0.000 0.860 50 K HN 0.154 nan 8.250 nan 0.000 0.515 51 S N 1.255 116.861 115.700 -0.155 0.000 3.491 51 S HA -0.164 4.304 4.470 -0.002 0.000 0.371 51 S C 0.246 174.749 174.600 -0.163 0.000 0.980 51 S CA 0.238 58.351 58.200 -0.144 0.000 1.204 51 S CB -1.698 61.431 63.200 -0.118 0.000 0.915 51 S HN 0.335 nan 8.310 nan 0.000 0.482 52 L N 1.237 122.347 121.223 -0.189 0.000 2.453 52 L HA 0.187 4.526 4.340 -0.002 0.000 0.272 52 L C 0.961 177.756 176.870 -0.125 0.000 1.182 52 L CA -0.240 54.497 54.840 -0.172 0.000 0.858 52 L CB 0.245 42.182 42.059 -0.203 0.000 1.120 52 L HN 0.197 nan 8.230 nan 0.000 0.474 53 N N 2.895 121.542 118.700 -0.090 0.000 2.663 53 N HA 0.119 4.858 4.740 -0.002 0.000 0.250 53 N C -0.872 174.635 175.510 -0.004 0.000 1.129 53 N CA -0.260 52.758 53.050 -0.053 0.000 0.995 53 N CB 0.392 38.843 38.487 -0.060 0.000 1.324 53 N HN 0.262 nan 8.380 nan 0.000 0.512 54 V N 3.749 123.670 119.914 0.010 0.000 2.439 54 V HA 0.041 4.160 4.120 -0.002 0.000 0.271 54 V C 1.519 177.677 176.094 0.107 0.000 1.040 54 V CA -0.257 62.095 62.300 0.087 0.000 1.002 54 V CB 0.935 32.814 31.823 0.093 0.000 1.000 54 V HN 0.531 nan 8.190 nan 0.000 0.477 55 V N 2.146 122.164 119.914 0.174 0.000 3.643 55 V HA 0.455 4.574 4.120 -0.002 0.000 0.280 55 V C -0.049 176.252 176.094 0.344 0.000 1.351 55 V CA 0.188 62.621 62.300 0.222 0.000 1.073 55 V CB -0.493 31.486 31.823 0.261 0.000 0.863 55 V HN 0.650 nan 8.190 nan 0.000 0.436 56 Y N 0.754 121.147 120.300 0.155 0.000 2.474 56 Y HA 0.671 5.220 4.550 -0.002 0.000 0.326 56 Y C -1.279 174.707 175.900 0.144 0.000 1.160 56 Y CA -0.941 57.249 58.100 0.149 0.000 1.056 56 Y CB 1.811 40.404 38.460 0.222 0.000 1.330 56 Y HN 0.235 nan 8.280 nan 0.000 0.447 57 N N 4.240 122.856 118.700 -0.140 0.000 2.324 57 N HA 0.547 5.285 4.740 -0.002 0.000 0.285 57 N C -1.956 173.482 175.510 -0.121 0.000 1.076 57 N CA -0.462 52.580 53.050 -0.013 0.000 0.864 57 N CB 1.567 40.085 38.487 0.051 0.000 1.632 57 N HN 0.555 nan 8.380 nan 0.000 0.478 58 I N 4.233 124.778 120.570 -0.041 0.000 2.595 58 I HA 0.324 4.492 4.170 -0.002 0.000 0.275 58 I C -1.714 174.309 176.117 -0.156 0.000 1.092 58 I CA -1.919 59.314 61.300 -0.112 0.000 1.145 58 I CB 1.748 39.696 38.000 -0.087 0.000 1.276 58 I HN 0.361 nan 8.210 nan 0.000 0.497 59 P HA -0.210 nan 4.420 nan 0.000 0.216 59 P C 1.139 178.188 177.300 -0.419 0.000 1.157 59 P CA 1.570 64.564 63.100 -0.176 0.000 0.880 59 P CB 0.312 31.951 31.700 -0.102 0.000 0.791 60 E N -0.874 119.111 120.200 -0.359 0.000 2.160 60 E HA -0.123 4.226 4.350 -0.002 0.000 0.195 60 E C 1.736 178.092 176.600 -0.408 0.000 0.991 60 E CA 0.969 57.130 56.400 -0.398 0.000 0.810 60 E CB -0.765 28.604 29.700 -0.551 0.000 0.742 60 E HN 0.300 nan 8.360 nan 0.000 0.466 61 L N -1.268 119.726 121.223 -0.380 0.000 2.616 61 L HA 0.216 4.554 4.340 -0.002 0.000 0.229 61 L C -0.280 176.434 176.870 -0.260 0.000 1.110 61 L CA -0.097 54.597 54.840 -0.242 0.000 0.884 61 L CB -0.328 41.622 42.059 -0.181 0.000 1.115 61 L HN 0.202 nan 8.230 nan 0.000 0.481 62 H N -0.852 117.957 119.070 -0.435 0.000 2.770 62 H HA -0.099 4.455 4.556 -0.002 0.000 0.309 62 H C -0.430 174.174 175.328 -1.206 0.000 1.206 62 H CA 0.550 55.962 56.048 -1.060 0.000 1.147 62 H CB -1.581 27.681 29.762 -0.833 0.000 1.422 62 H HN 0.246 nan 8.280 nan 0.000 0.420 63 V N -2.874 116.732 119.914 -0.512 0.000 2.876 63 V HA 1.012 5.130 4.120 -0.002 0.000 0.312 63 V C -0.061 176.076 176.094 0.071 0.000 1.085 63 V CA -0.286 61.907 62.300 -0.178 0.000 0.945 63 V CB 2.595 34.378 31.823 -0.066 0.000 1.017 63 V HN 0.581 nan 8.190 nan 0.000 0.428 64 A N 2.887 125.805 122.820 0.163 0.000 2.594 64 A HA 0.839 5.157 4.320 -0.002 0.000 0.291 64 A C -1.142 176.590 177.584 0.246 0.000 1.105 64 A CA -0.758 51.416 52.037 0.230 0.000 0.694 64 A CB 2.188 21.329 19.000 0.234 0.000 1.291 64 A HN 1.002 nan 8.150 nan 0.000 0.410 65 Q N 0.565 120.541 119.800 0.294 0.000 2.331 65 Q HA 0.709 5.047 4.340 -0.002 0.000 0.267 65 Q C -1.673 174.488 176.000 0.268 0.000 1.006 65 Q CA -0.406 55.566 55.803 0.281 0.000 0.818 65 Q CB 1.272 30.197 28.738 0.311 0.000 1.276 65 Q HN 0.659 nan 8.270 nan 0.000 0.450 66 I N 2.862 123.575 120.570 0.238 0.000 2.545 66 I HA 0.387 4.556 4.170 -0.002 0.000 0.292 66 I C -0.568 175.615 176.117 0.111 0.000 1.040 66 I CA -0.853 60.549 61.300 0.169 0.000 1.068 66 I CB 2.131 40.228 38.000 0.162 0.000 1.251 66 I HN 0.380 nan 8.210 nan 0.000 0.424 67 K N 8.434 128.818 120.400 -0.027 0.000 2.264 67 K HA 0.668 4.987 4.320 -0.002 0.000 0.277 67 K C -0.931 175.636 176.600 -0.055 0.000 1.067 67 K CA -0.350 55.824 56.287 -0.189 0.000 0.900 67 K CB 0.691 32.950 32.500 -0.403 0.000 1.124 67 K HN 0.694 nan 8.250 nan 0.000 0.469 68 M N 0.434 120.075 119.600 0.068 0.000 2.721 68 M HA 0.330 4.808 4.480 -0.002 0.000 0.271 68 M C -0.384 176.035 176.300 0.198 0.000 1.259 68 M CA -1.043 54.306 55.300 0.081 0.000 0.835 68 M CB 1.441 34.066 32.600 0.042 0.000 1.689 68 M HN 0.387 nan 8.290 nan 0.000 0.470 69 T N -1.619 113.059 114.554 0.206 0.000 2.860 69 T HA 0.199 4.548 4.350 -0.002 0.000 0.299 69 T C 0.885 175.712 174.700 0.212 0.000 1.045 69 T CA -0.057 62.178 62.100 0.226 0.000 1.071 69 T CB 1.329 70.338 68.868 0.236 0.000 0.985 69 T HN 0.984 nan 8.240 nan 0.000 0.537 70 K N 1.105 121.634 120.400 0.214 0.000 2.044 70 K HA -0.191 4.127 4.320 -0.002 0.000 0.210 70 K C 2.124 178.749 176.600 0.041 0.000 1.049 70 K CA 1.798 58.198 56.287 0.189 0.000 0.927 70 K CB -0.303 32.291 32.500 0.157 0.000 0.713 70 K HN 0.745 nan 8.250 nan 0.000 0.443 71 M N -0.324 119.267 119.600 -0.014 0.000 2.132 71 M HA -0.126 4.352 4.480 -0.002 0.000 0.263 71 M C 2.040 178.263 176.300 -0.128 0.000 1.065 71 M CA 1.679 56.915 55.300 -0.107 0.000 1.122 71 M CB -0.543 31.955 32.600 -0.170 0.000 1.365 71 M HN 0.329 nan 8.290 nan 0.000 0.411 72 H N 0.120 119.185 119.070 -0.010 0.000 2.421 72 H HA -0.014 4.541 4.556 -0.002 0.000 0.298 72 H C 2.222 177.522 175.328 -0.046 0.000 1.087 72 H CA 1.520 57.555 56.048 -0.020 0.000 1.330 72 H CB -0.093 29.653 29.762 -0.028 0.000 1.388 72 H HN 0.426 nan 8.280 nan 0.000 0.526 73 A N 1.079 123.894 122.820 -0.009 0.000 1.902 73 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 73 A C 2.077 179.727 177.584 0.110 0.000 1.181 73 A CA 1.726 53.675 52.037 -0.146 0.000 0.623 73 A CB -0.284 18.280 19.000 -0.727 0.000 0.818 73 A HN 0.378 nan 8.150 nan 0.000 0.443 74 N N 0.543 119.293 118.700 0.084 0.000 2.166 74 N HA -0.115 4.624 4.740 -0.002 0.000 0.186 74 N C 1.840 177.412 175.510 0.102 0.000 1.019 74 N CA 1.587 54.667 53.050 0.049 0.000 0.856 74 N CB -0.577 37.835 38.487 -0.125 0.000 0.993 74 N HN 0.485 nan 8.380 nan 0.000 0.426 75 A N 0.829 123.704 122.820 0.091 0.000 1.898 75 A HA -0.055 4.264 4.320 -0.002 0.000 0.216 75 A C 2.213 179.968 177.584 0.285 0.000 1.181 75 A CA 0.826 52.957 52.037 0.157 0.000 0.620 75 A CB -0.702 18.383 19.000 0.142 0.000 0.819 75 A HN 0.218 nan 8.150 nan 0.000 0.442 76 L N -0.126 121.216 121.223 0.200 0.000 2.127 76 L HA -0.076 4.263 4.340 -0.002 0.000 0.211 76 L C 2.550 179.585 176.870 0.275 0.000 1.089 76 L CA 1.961 56.903 54.840 0.170 0.000 0.757 76 L CB -0.581 41.502 42.059 0.040 0.000 0.899 76 L HN 0.343 nan 8.230 nan 0.000 0.434 77 A N -0.971 121.997 122.820 0.247 0.000 2.172 77 A HA -0.123 4.196 4.320 -0.002 0.000 0.216 77 A C 1.781 179.487 177.584 0.203 0.000 1.154 77 A CA 1.282 53.462 52.037 0.239 0.000 0.701 77 A CB -0.671 18.526 19.000 0.329 0.000 0.789 77 A HN 0.585 nan 8.150 nan 0.000 0.465 78 N N -1.108 117.716 118.700 0.207 0.000 2.467 78 N HA 0.004 4.743 4.740 -0.002 0.000 0.184 78 N C -0.541 174.952 175.510 -0.028 0.000 1.106 78 N CA 0.462 53.550 53.050 0.062 0.000 0.892 78 N CB -0.247 38.227 38.487 -0.020 0.000 0.969 78 N HN 0.616 nan 8.380 nan 0.000 0.454 79 Y N 1.306 121.633 120.300 0.046 0.000 2.735 79 Y HA 0.183 4.731 4.550 -0.002 0.000 0.354 79 Y C 1.340 177.263 175.900 0.037 0.000 1.288 79 Y CA -0.339 57.784 58.100 0.039 0.000 1.836 79 Y CB 0.142 38.628 38.460 0.044 0.000 1.920 79 Y HN -0.149 nan 8.280 nan 0.000 0.438 80 K N 0.041 120.491 120.400 0.083 0.000 2.283 80 K HA -0.134 4.185 4.320 -0.002 0.000 0.202 80 K C 1.081 177.708 176.600 0.045 0.000 1.048 80 K CA 0.744 57.061 56.287 0.050 0.000 0.948 80 K CB 0.129 32.637 32.500 0.013 0.000 0.742 80 K HN 0.500 nan 8.250 nan 0.000 0.458 81 N N 1.115 119.853 118.700 0.062 0.000 2.396 81 N HA -0.090 4.649 4.740 -0.002 0.000 0.180 81 N C 0.640 176.201 175.510 0.085 0.000 1.028 81 N CA 1.112 54.196 53.050 0.057 0.000 0.893 81 N CB 0.163 38.683 38.487 0.055 0.000 0.967 81 N HN 0.225 nan 8.380 nan 0.000 0.440 82 D N -0.747 119.734 120.400 0.135 0.000 2.455 82 D HA 0.158 4.796 4.640 -0.002 0.000 0.228 82 D C 0.204 176.615 176.300 0.186 0.000 1.070 82 D CA 0.104 54.203 54.000 0.165 0.000 0.881 82 D CB 1.255 42.167 40.800 0.187 0.000 1.087 82 D HN 0.038 nan 8.370 nan 0.000 0.498 83 I N 1.312 121.976 120.570 0.156 0.000 2.404 83 I HA 0.235 4.404 4.170 -0.002 0.000 0.293 83 I C 1.187 177.311 176.117 0.012 0.000 0.992 83 I CA -0.414 60.965 61.300 0.133 0.000 1.149 83 I CB 2.470 40.568 38.000 0.162 0.000 1.315 83 I HN -0.206 nan 8.210 nan 0.000 0.446 84 K N 4.520 124.877 120.400 -0.072 0.000 2.161 84 K HA 0.129 4.447 4.320 -0.002 0.000 0.205 84 K C -0.583 175.708 176.600 -0.515 0.000 1.035 84 K CA 0.950 57.031 56.287 -0.344 0.000 0.970 84 K CB 0.499 32.776 32.500 -0.372 0.000 0.866 84 K HN 0.450 nan 8.250 nan 0.000 0.461 85 Y N -0.587 119.740 120.300 0.046 0.000 2.588 85 Y HA 0.499 5.048 4.550 -0.002 0.000 0.343 85 Y C -0.906 174.994 175.900 0.000 0.000 1.065 85 Y CA -1.181 56.934 58.100 0.025 0.000 1.038 85 Y CB 1.789 40.258 38.460 0.015 0.000 1.297 85 Y HN -0.046 nan 8.280 nan 0.000 0.467 86 I N 3.505 124.142 120.570 0.111 0.000 2.610 86 I HA 0.458 4.626 4.170 -0.002 0.000 0.289 86 I C -2.021 173.923 176.117 -0.288 0.000 1.163 86 I CA -0.383 60.877 61.300 -0.068 0.000 1.044 86 I CB 1.469 39.388 38.000 -0.135 0.000 1.251 86 I HN 0.919 nan 8.210 nan 0.000 0.424 87 N N 6.068 124.682 118.700 -0.143 0.000 2.331 87 N HA 0.547 5.286 4.740 -0.002 0.000 0.280 87 N C -1.013 174.522 175.510 0.043 0.000 1.155 87 N CA -0.773 52.189 53.050 -0.146 0.000 0.822 87 N CB 2.187 40.626 38.487 -0.079 0.000 1.619 87 N HN 0.593 nan 8.380 nan 0.000 0.476 88 A N 1.361 124.206 122.820 0.042 0.000 2.546 88 A HA 0.243 4.562 4.320 -0.002 0.000 0.243 88 A C 0.473 177.981 177.584 -0.127 0.000 1.063 88 A CA 0.220 52.132 52.037 -0.208 0.000 0.757 88 A CB -0.403 18.504 19.000 -0.155 0.000 0.991 88 A HN 0.635 nan 8.150 nan 0.000 0.503 89 T N 2.844 117.306 114.554 -0.154 0.000 2.928 89 T HA 0.279 4.628 4.350 -0.002 0.000 0.305 89 T C 1.039 175.683 174.700 -0.094 0.000 1.035 89 T CA 0.303 62.346 62.100 -0.096 0.000 1.145 89 T CB -0.538 68.270 68.868 -0.100 0.000 0.963 89 T HN 0.974 nan 8.240 nan 0.000 0.545 101 D N 4.162 124.452 120.400 -0.183 0.000 2.339 101 D HA 0.259 4.897 4.640 -0.002 0.000 0.256 101 D C 0.863 177.035 176.300 -0.213 0.000 1.214 101 D CA 0.335 54.243 54.000 -0.153 0.000 0.877 101 D CB 0.952 41.698 40.800 -0.089 0.000 1.111 101 D HN 0.413 nan 8.370 nan 0.000 0.478 102 R N 1.491 121.854 120.500 -0.228 0.000 2.446 102 R HA 0.117 4.456 4.340 -0.002 0.000 0.254 102 R C 1.179 177.467 176.300 -0.019 0.000 0.918 102 R CA 0.550 56.491 56.100 -0.266 0.000 1.069 102 R CB 0.657 30.638 30.300 -0.532 0.000 1.194 102 R HN 0.522 nan 8.270 nan 0.000 0.534 103 T N -2.797 111.745 114.554 -0.021 0.000 3.016 103 T HA 0.110 4.458 4.350 -0.002 0.000 0.271 103 T C 0.843 175.549 174.700 0.011 0.000 0.968 103 T CA -0.164 61.948 62.100 0.021 0.000 0.891 103 T CB 0.281 69.157 68.868 0.013 0.000 1.149 103 T HN 0.055 nan 8.240 nan 0.000 0.524 104 S N 1.923 117.621 115.700 -0.005 0.000 2.617 104 S HA 0.251 4.720 4.470 -0.002 0.000 0.259 104 S C 0.952 175.553 174.600 0.001 0.000 1.301 104 S CA -0.436 57.761 58.200 -0.004 0.000 0.984 104 S CB 0.271 63.464 63.200 -0.012 0.000 0.954 104 S HN 0.163 nan 8.310 nan 0.000 0.572 105 N N 1.144 119.844 118.700 -0.001 0.000 2.459 105 N HA -0.010 4.729 4.740 -0.002 0.000 0.181 105 N C 1.337 176.845 175.510 -0.003 0.000 1.046 105 N CA 0.714 53.763 53.050 -0.001 0.000 0.904 105 N CB -0.298 38.188 38.487 -0.002 0.000 0.964 105 N HN 0.617 nan 8.380 nan 0.000 0.444 106 E N 0.109 120.306 120.200 -0.004 0.000 2.170 106 E HA 0.015 4.363 4.350 -0.002 0.000 0.191 106 E C 0.509 177.100 176.600 -0.015 0.000 0.981 106 E CA 0.112 56.509 56.400 -0.005 0.000 0.830 106 E CB -0.369 29.331 29.700 -0.000 0.000 0.775 106 E HN 0.064 nan 8.360 nan 0.000 0.470 107 S N 0.699 116.392 115.700 -0.012 0.000 2.537 107 S HA 0.073 4.542 4.470 -0.002 0.000 0.286 107 S C 0.979 175.571 174.600 -0.014 0.000 1.299 107 S CA -0.235 57.960 58.200 -0.008 0.000 1.067 107 S CB 0.272 63.480 63.200 0.014 0.000 0.864 107 S HN 0.124 nan 8.310 nan 0.000 0.494 108 L N 5.415 126.606 121.223 -0.054 0.000 2.607 108 L HA 0.201 4.539 4.340 -0.002 0.000 0.228 108 L C 1.585 178.435 176.870 -0.034 0.000 1.123 108 L CA -0.011 54.771 54.840 -0.097 0.000 0.890 108 L CB -0.335 41.561 42.059 -0.272 0.000 1.103 108 L HN 0.748 nan 8.230 nan 0.000 0.468 109 F N 1.715 121.602 119.950 -0.105 0.000 2.120 109 F HA -0.317 4.209 4.527 -0.002 0.000 0.300 109 F C 2.693 178.476 175.800 -0.029 0.000 1.095 109 F CA 1.865 59.818 58.000 -0.077 0.000 1.249 109 F CB -0.089 38.861 39.000 -0.083 0.000 0.995 109 F HN 0.191 nan 8.300 nan 0.000 0.480 110 S N -0.033 115.658 115.700 -0.014 0.000 2.474 110 S HA -0.141 4.327 4.470 -0.002 0.000 0.235 110 S C 1.817 176.359 174.600 -0.097 0.000 0.997 110 S CA 0.785 58.940 58.200 -0.075 0.000 0.949 110 S CB -0.655 62.563 63.200 0.029 0.000 0.766 110 S HN 0.547 nan 8.310 nan 0.000 0.517 111 R N 0.771 121.221 120.500 -0.082 0.000 2.300 111 R HA 0.196 4.534 4.340 -0.002 0.000 0.199 111 R C 0.353 176.639 176.300 -0.024 0.000 0.920 111 R CA 0.211 56.312 56.100 0.003 0.000 1.046 111 R CB -0.022 30.304 30.300 0.043 0.000 0.984 111 R HN 0.559 nan 8.270 nan 0.000 0.493 112 Q N 1.606 121.270 119.800 -0.227 0.000 2.844 112 Q HA 0.006 4.345 4.340 -0.002 0.000 0.235 112 Q C 0.550 176.344 176.000 -0.344 0.000 1.336 112 Q CA -0.365 55.234 55.803 -0.339 0.000 1.026 112 Q CB 0.174 28.675 28.738 -0.394 0.000 1.513 112 Q HN 0.468 nan 8.270 nan 0.000 0.577 113 W N 3.058 124.296 121.300 -0.104 0.000 2.350 113 W HA -0.200 4.459 4.660 -0.002 0.000 0.289 113 W C 0.696 177.180 176.519 -0.058 0.000 1.215 113 W CA 1.448 58.747 57.345 -0.077 0.000 1.236 113 W CB -0.473 28.982 29.460 -0.007 0.000 1.130 113 W HN 0.464 nan 8.180 nan 0.000 0.541 114 D N 1.105 120.992 120.400 -0.856 0.000 2.149 114 D HA -0.227 4.412 4.640 -0.002 0.000 0.201 114 D C 1.946 178.081 176.300 -0.275 0.000 0.972 114 D CA 1.297 54.864 54.000 -0.720 0.000 0.835 114 D CB -0.859 39.249 40.800 -1.154 0.000 0.966 114 D HN 0.148 nan 8.370 nan 0.000 0.476 115 M N 0.910 120.347 119.600 -0.272 0.000 2.200 115 M HA -0.009 4.470 4.480 -0.002 0.000 0.265 115 M C 1.662 177.964 176.300 0.004 0.000 1.066 115 M CA 0.939 56.196 55.300 -0.071 0.000 1.127 115 M CB -0.368 32.232 32.600 0.000 0.000 1.379 115 M HN -0.080 nan 8.290 nan 0.000 0.420 116 N N -0.069 118.546 118.700 -0.141 0.000 2.084 116 N HA -0.202 4.537 4.740 -0.002 0.000 0.190 116 N C 1.693 177.240 175.510 0.062 0.000 1.030 116 N CA 1.340 54.372 53.050 -0.029 0.000 0.849 116 N CB -0.283 38.140 38.487 -0.107 0.000 1.012 116 N HN 0.256 nan 8.380 nan 0.000 0.423 117 K N 2.108 122.555 120.400 0.078 0.000 2.074 117 K HA -0.106 4.213 4.320 -0.002 0.000 0.209 117 K C 1.921 178.568 176.600 0.080 0.000 1.048 117 K CA 1.113 57.464 56.287 0.106 0.000 0.926 117 K CB -0.346 32.263 32.500 0.182 0.000 0.713 117 K HN 0.424 nan 8.250 nan 0.000 0.444 118 I N -2.334 118.278 120.570 0.069 0.000 3.728 118 I HA 0.137 4.306 4.170 -0.002 0.000 0.307 118 I C 0.651 176.809 176.117 0.069 0.000 1.276 118 I CA 0.847 62.187 61.300 0.067 0.000 1.285 118 I CB -0.001 38.030 38.000 0.051 0.000 1.038 118 I HN 0.114 nan 8.210 nan 0.000 0.445 119 T N -3.104 111.496 114.554 0.077 0.000 3.252 119 T HA 0.295 4.644 4.350 -0.002 0.000 0.286 119 T C 0.296 175.046 174.700 0.083 0.000 1.013 119 T CA -0.496 61.644 62.100 0.066 0.000 0.914 119 T CB -0.514 68.361 68.868 0.011 0.000 1.131 119 T HN 0.303 nan 8.240 nan 0.000 0.529 120 N N 3.357 122.062 118.700 0.008 0.000 2.714 120 N HA -0.169 4.569 4.740 -0.002 0.000 0.253 120 N C -0.464 175.050 175.510 0.008 0.000 1.024 120 N CA 0.895 53.875 53.050 -0.118 0.000 0.726 120 N CB -1.855 36.324 38.487 -0.513 0.000 0.908 120 N HN 0.601 nan 8.380 nan 0.000 0.542 121 N N -1.538 117.219 118.700 0.095 0.000 2.721 121 N HA -0.220 4.518 4.740 -0.002 0.000 0.249 121 N C 1.105 176.826 175.510 0.353 0.000 1.072 121 N CA 2.032 55.193 53.050 0.184 0.000 0.710 121 N CB -1.383 37.168 38.487 0.107 0.000 0.993 121 N HN 1.000 nan 8.380 nan 0.000 0.547 122 G N -1.771 107.296 108.800 0.446 0.000 2.199 122 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.254 122 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.254 122 G C 1.151 176.208 174.900 0.262 0.000 0.982 122 G CA 1.069 46.452 45.100 0.471 0.000 0.632 122 G HN 1.043 nan 8.290 nan 0.000 0.529 123 A N 1.007 123.933 122.820 0.177 0.000 1.940 123 A HA 0.151 4.470 4.320 -0.002 0.000 0.219 123 A C 2.682 180.383 177.584 0.195 0.000 1.176 123 A CA 2.756 54.893 52.037 0.167 0.000 0.631 123 A CB -0.809 18.269 19.000 0.131 0.000 0.814 123 A HN 1.795 nan 8.150 nan 0.000 0.446 124 S N -1.482 114.322 115.700 0.173 0.000 2.500 124 S HA -0.163 4.306 4.470 -0.002 0.000 0.239 124 S C 1.555 176.063 174.600 -0.153 0.000 0.989 124 S CA 1.171 59.388 58.200 0.028 0.000 0.951 124 S CB -0.831 62.356 63.200 -0.022 0.000 0.759 124 S HN 0.572 nan 8.310 nan 0.000 0.523 125 Y N 1.981 122.293 120.300 0.020 0.000 2.571 125 Y HA 0.092 4.641 4.550 -0.002 0.000 0.294 125 Y C 1.655 177.529 175.900 -0.043 0.000 1.141 125 Y CA 0.552 58.627 58.100 -0.041 0.000 1.308 125 Y CB -0.272 38.121 38.460 -0.110 0.000 1.002 125 Y HN 0.314 nan 8.280 nan 0.000 0.551 126 D N -0.672 119.780 120.400 0.087 0.000 2.340 126 D HA -0.053 4.585 4.640 -0.002 0.000 0.220 126 D C 0.467 176.763 176.300 -0.006 0.000 1.039 126 D CA 0.654 54.678 54.000 0.040 0.000 0.866 126 D CB 0.045 40.873 40.800 0.046 0.000 0.913 126 D HN 0.406 nan 8.370 nan 0.000 0.523 127 D N 0.263 120.642 120.400 -0.037 0.000 2.402 127 D HA 0.102 4.741 4.640 -0.002 0.000 0.216 127 D C 0.732 176.966 176.300 -0.110 0.000 1.128 127 D CA -0.131 53.814 54.000 -0.092 0.000 0.833 127 D CB 1.092 41.801 40.800 -0.151 0.000 0.971 127 D HN 0.174 nan 8.370 nan 0.000 0.503 128 L N 2.565 123.745 121.223 -0.072 0.000 2.461 128 L HA 0.160 4.498 4.340 -0.002 0.000 0.272 128 L C -1.620 175.186 176.870 -0.106 0.000 1.197 128 L CA -1.265 53.530 54.840 -0.075 0.000 0.836 128 L CB -0.077 41.973 42.059 -0.014 0.000 1.105 128 L HN -0.187 nan 8.230 nan 0.000 0.477 129 P HA 0.037 nan 4.420 nan 0.000 0.271 129 P C -0.119 177.097 177.300 -0.139 0.000 1.233 129 P CA -0.416 62.590 63.100 -0.156 0.000 0.789 129 P CB 0.936 32.526 31.700 -0.184 0.000 0.951 130 K N 0.023 120.309 120.400 -0.191 0.000 2.097 130 K HA -0.062 4.257 4.320 -0.002 0.000 0.205 130 K C 0.764 177.122 176.600 -0.402 0.000 1.050 130 K CA 1.386 57.483 56.287 -0.316 0.000 0.938 130 K CB -0.191 32.051 32.500 -0.430 0.000 0.718 130 K HN 0.538 nan 8.250 nan 0.000 0.442 131 H N -1.278 117.777 119.070 -0.025 0.000 2.469 131 H HA 0.529 5.083 4.556 -0.002 0.000 0.342 131 H C -1.016 174.293 175.328 -0.033 0.000 1.115 131 H CA -0.549 55.488 56.048 -0.018 0.000 1.204 131 H CB 1.869 31.631 29.762 -0.000 0.000 1.492 131 H HN 0.054 nan 8.280 nan 0.000 0.499 132 A N 3.076 125.958 122.820 0.104 0.000 3.165 132 A HA 0.167 4.486 4.320 -0.002 0.000 0.331 132 A C 0.487 178.099 177.584 0.047 0.000 1.034 132 A CA -0.650 51.416 52.037 0.048 0.000 0.906 132 A CB -0.257 18.765 19.000 0.037 0.000 1.054 132 A HN 0.597 nan 8.150 nan 0.000 0.484 133 N N 0.113 118.837 118.700 0.041 0.000 2.424 133 N HA -0.015 4.724 4.740 -0.002 0.000 0.178 133 N C 0.325 175.845 175.510 0.015 0.000 1.060 133 N CA 0.594 53.657 53.050 0.022 0.000 0.901 133 N CB 0.162 38.655 38.487 0.009 0.000 0.979 133 N HN 0.478 nan 8.380 nan 0.000 0.451 134 T N 1.919 116.482 114.554 0.016 0.000 2.928 134 T HA 0.080 4.428 4.350 -0.002 0.000 0.305 134 T C 0.475 175.193 174.700 0.030 0.000 1.035 134 T CA 0.335 62.446 62.100 0.018 0.000 1.145 134 T CB 0.817 69.694 68.868 0.015 0.000 0.963 134 T HN -0.024 nan 8.240 nan 0.000 0.545 135 K N 3.086 123.506 120.400 0.033 0.000 2.211 135 K HA 0.433 4.751 4.320 -0.002 0.000 0.275 135 K C -0.356 176.288 176.600 0.074 0.000 1.024 135 K CA -0.421 55.894 56.287 0.047 0.000 0.887 135 K CB 1.108 33.628 32.500 0.033 0.000 1.084 135 K HN 0.518 nan 8.250 nan 0.000 0.463 136 I N 2.924 123.558 120.570 0.107 0.000 2.304 136 I HA 0.221 4.390 4.170 -0.002 0.000 0.291 136 I C 0.099 176.328 176.117 0.186 0.000 1.018 136 I CA -0.537 60.841 61.300 0.130 0.000 1.260 136 I CB 1.531 39.609 38.000 0.130 0.000 1.390 136 I HN 0.591 nan 8.210 nan 0.000 0.475 137 A N 8.132 131.066 122.820 0.191 0.000 2.309 137 A HA 0.776 5.094 4.320 -0.002 0.000 0.298 137 A C -0.398 177.345 177.584 0.266 0.000 1.165 137 A CA -0.361 51.855 52.037 0.298 0.000 0.821 137 A CB 0.358 19.528 19.000 0.283 0.000 1.102 137 A HN 0.705 nan 8.150 nan 0.000 0.500 138 I N 3.062 123.833 120.570 0.335 0.000 2.418 138 I HA 0.309 4.478 4.170 -0.002 0.000 0.287 138 I C -0.769 175.541 176.117 0.323 0.000 1.008 138 I CA -0.173 61.285 61.300 0.263 0.000 1.104 138 I CB 1.709 39.839 38.000 0.216 0.000 1.264 138 I HN 0.491 nan 8.210 nan 0.000 0.438 139 I N 6.111 126.837 120.570 0.260 0.000 2.306 139 I HA 0.368 4.537 4.170 -0.002 0.000 0.288 139 I C -0.219 176.062 176.117 0.273 0.000 1.036 139 I CA 0.264 61.726 61.300 0.269 0.000 1.221 139 I CB 0.557 38.665 38.000 0.179 0.000 1.385 139 I HN 0.646 nan 8.210 nan 0.000 0.472 140 D N 2.239 122.830 120.400 0.318 0.000 3.376 140 D HA 0.071 4.709 4.640 -0.002 0.000 0.344 140 D C 0.726 177.278 176.300 0.419 0.000 1.428 140 D CA -0.030 54.187 54.000 0.361 0.000 0.949 140 D CB 1.408 42.375 40.800 0.278 0.000 1.451 140 D HN 0.397 nan 8.370 nan 0.000 0.578 141 T N -1.128 113.604 114.554 0.296 0.000 3.160 141 T HA 0.469 4.818 4.350 -0.002 0.000 0.257 141 T C 0.976 175.798 174.700 0.203 0.000 1.147 141 T CA 1.169 63.417 62.100 0.246 0.000 1.064 141 T CB -0.123 68.736 68.868 -0.015 0.000 0.949 141 T HN 0.835 nan 8.240 nan 0.000 0.526 142 G N -0.323 108.594 108.800 0.196 0.000 2.384 142 G HA2 0.251 4.210 3.960 -0.002 0.000 0.668 142 G HA3 0.251 4.210 3.960 -0.002 0.000 0.668 142 G C -1.382 173.605 174.900 0.144 0.000 1.280 142 G CA -0.460 44.738 45.100 0.163 0.000 0.992 142 G HN 1.012 nan 8.290 nan 0.000 0.512 143 V N 0.491 120.482 119.914 0.128 0.000 2.932 143 V HA 0.744 4.863 4.120 -0.002 0.000 0.307 143 V C 0.110 176.215 176.094 0.019 0.000 1.147 143 V CA -0.184 62.186 62.300 0.117 0.000 0.951 143 V CB 1.924 33.926 31.823 0.299 0.000 1.031 143 V HN 1.332 nan 8.190 nan 0.000 0.426 144 M N 6.591 126.197 119.600 0.009 0.000 2.557 144 M HA 0.264 4.743 4.480 -0.002 0.000 0.328 144 M C 1.283 177.539 176.300 -0.074 0.000 1.423 144 M CA -0.166 55.117 55.300 -0.029 0.000 1.418 144 M CB 0.108 32.721 32.600 0.020 0.000 1.381 144 M HN 0.813 nan 8.290 nan 0.000 0.467 145 K N 2.091 122.323 120.400 -0.280 0.000 2.360 145 K HA -0.111 4.208 4.320 -0.002 0.000 0.201 145 K C 0.292 176.736 176.600 -0.260 0.000 1.046 145 K CA 1.197 57.148 56.287 -0.559 0.000 0.945 145 K CB -0.121 31.569 32.500 -1.351 0.000 0.750 145 K HN 0.573 nan 8.250 nan 0.000 0.464 146 N N 0.776 119.391 118.700 -0.142 0.000 2.270 146 N HA -0.045 4.693 4.740 -0.002 0.000 0.198 146 N C -0.447 175.053 175.510 -0.017 0.000 1.117 146 N CA 0.027 53.032 53.050 -0.074 0.000 0.845 146 N CB -0.067 38.368 38.487 -0.087 0.000 0.980 146 N HN 0.305 nan 8.380 nan 0.000 0.486 147 H N 2.077 121.107 119.070 -0.067 0.000 2.964 147 H HA -0.027 4.528 4.556 -0.002 0.000 0.328 147 H C 0.417 175.733 175.328 -0.021 0.000 1.030 147 H CA 0.518 56.530 56.048 -0.061 0.000 1.445 147 H CB 1.002 30.724 29.762 -0.065 0.000 1.449 147 H HN 0.037 nan 8.280 nan 0.000 0.581 148 D N 3.423 123.808 120.400 -0.025 0.000 2.158 148 D HA -0.167 4.472 4.640 -0.002 0.000 0.197 148 D C 1.000 177.419 176.300 0.199 0.000 0.995 148 D CA 1.378 55.419 54.000 0.069 0.000 0.846 148 D CB 0.087 40.887 40.800 -0.000 0.000 0.941 148 D HN 0.631 nan 8.370 nan 0.000 0.456 149 D N -0.783 119.856 120.400 0.398 0.000 2.355 149 D HA 0.052 4.690 4.640 -0.002 0.000 0.218 149 D C 1.834 178.231 176.300 0.162 0.000 1.004 149 D CA 0.194 54.342 54.000 0.246 0.000 0.880 149 D CB 0.300 41.242 40.800 0.237 0.000 0.911 149 D HN 0.283 nan 8.370 nan 0.000 0.528 150 L N -0.007 121.337 121.223 0.202 0.000 2.685 150 L HA 0.118 4.457 4.340 -0.002 0.000 0.235 150 L C 2.187 179.251 176.870 0.324 0.000 1.070 150 L CA -0.045 54.955 54.840 0.265 0.000 0.888 150 L CB 0.115 42.324 42.059 0.251 0.000 1.203 150 L HN -0.074 nan 8.230 nan 0.000 0.499 151 K N 0.240 120.762 120.400 0.204 0.000 2.113 151 K HA -0.179 4.140 4.320 -0.002 0.000 0.208 151 K C 1.320 178.013 176.600 0.154 0.000 1.047 151 K CA 1.833 58.207 56.287 0.145 0.000 0.928 151 K CB -0.381 32.160 32.500 0.069 0.000 0.716 151 K HN 0.232 nan 8.250 nan 0.000 0.446 152 N N 0.907 119.688 118.700 0.136 0.000 2.331 152 N HA -0.072 4.667 4.740 -0.002 0.000 0.180 152 N C 0.927 176.502 175.510 0.108 0.000 1.019 152 N CA 0.974 54.085 53.050 0.102 0.000 0.881 152 N CB -0.220 38.315 38.487 0.079 0.000 0.972 152 N HN 0.360 nan 8.380 nan 0.000 0.435 153 N N 0.031 118.839 118.700 0.181 0.000 2.373 153 N HA 0.008 4.747 4.740 -0.002 0.000 0.181 153 N C -0.036 175.441 175.510 -0.055 0.000 1.082 153 N CA -0.205 52.952 53.050 0.178 0.000 0.885 153 N CB -0.026 38.678 38.487 0.361 0.000 0.977 153 N HN 0.171 nan 8.380 nan 0.000 0.462 154 F N 1.773 121.561 119.950 -0.270 0.000 2.578 154 F HA 0.039 4.564 4.527 -0.002 0.000 0.376 154 F C 0.873 176.408 175.800 -0.442 0.000 1.085 154 F CA -0.098 57.485 58.000 -0.695 0.000 1.260 154 F CB 0.607 39.397 39.000 -0.350 0.000 1.095 154 F HN -0.217 nan 8.300 nan 0.000 0.573 155 S N 3.526 118.420 115.700 -1.343 0.000 2.489 155 S HA 0.218 4.686 4.470 -0.002 0.000 0.291 155 S C 0.985 174.958 174.600 -1.046 0.000 1.151 155 S CA -0.152 57.530 58.200 -0.863 0.000 1.082 155 S CB 1.201 64.053 63.200 -0.580 0.000 1.019 155 S HN 0.843 nan 8.310 nan 0.000 0.492 156 T N 1.069 115.338 114.554 -0.474 0.000 3.113 156 T HA 0.006 4.355 4.350 -0.002 0.000 0.263 156 T C 0.639 175.224 174.700 -0.191 0.000 1.143 156 T CA 0.649 62.603 62.100 -0.244 0.000 1.090 156 T CB -0.315 68.500 68.868 -0.088 0.000 0.922 156 T HN 0.583 nan 8.240 nan 0.000 0.521 157 D N 1.839 122.089 120.400 -0.251 0.000 2.378 157 D HA 0.079 4.718 4.640 -0.002 0.000 0.227 157 D C 0.505 176.669 176.300 -0.227 0.000 1.012 157 D CA 0.214 54.121 54.000 -0.154 0.000 0.905 157 D CB -0.184 40.542 40.800 -0.125 0.000 0.895 157 D HN 0.380 nan 8.370 nan 0.000 0.532 158 S N 0.828 116.306 115.700 -0.370 0.000 2.558 158 S HA 0.105 4.573 4.470 -0.002 0.000 0.288 158 S C 0.551 175.029 174.600 -0.205 0.000 1.318 158 S CA 0.263 58.215 58.200 -0.413 0.000 1.056 158 S CB 1.067 64.092 63.200 -0.292 0.000 0.853 158 S HN 0.080 nan 8.310 nan 0.000 0.505 159 K N 1.394 121.622 120.400 -0.286 0.000 2.482 159 K HA 0.383 4.702 4.320 -0.002 0.000 0.257 159 K C -0.909 175.699 176.600 0.013 0.000 0.969 159 K CA -0.945 55.297 56.287 -0.075 0.000 0.842 159 K CB 1.238 33.752 32.500 0.024 0.000 1.359 159 K HN 0.465 nan 8.250 nan 0.000 0.441 160 N N 2.200 120.906 118.700 0.010 0.000 2.425 160 N HA 0.175 4.914 4.740 -0.002 0.000 0.268 160 N C -0.099 175.413 175.510 0.003 0.000 0.991 160 N CA -0.411 52.652 53.050 0.022 0.000 0.931 160 N CB 0.709 39.194 38.487 -0.003 0.000 1.130 160 N HN 0.501 nan 8.380 nan 0.000 0.493 161 L N 2.628 123.862 121.223 0.019 0.000 2.616 161 L HA 0.274 4.613 4.340 -0.002 0.000 0.229 161 L C 0.037 176.755 176.870 -0.254 0.000 1.110 161 L CA 0.158 54.991 54.840 -0.013 0.000 0.884 161 L CB -0.122 42.002 42.059 0.108 0.000 1.115 161 L HN 0.384 nan 8.230 nan 0.000 0.481 162 V N 3.899 123.608 119.914 -0.343 0.000 2.485 162 V HA 0.095 4.213 4.120 -0.002 0.000 0.287 162 V C -1.571 174.228 176.094 -0.491 0.000 1.022 162 V CA -0.768 61.106 62.300 -0.710 0.000 1.067 162 V CB 0.461 32.063 31.823 -0.369 0.000 0.967 162 V HN 0.139 nan 8.190 nan 0.000 0.479 163 P HA 0.188 nan 4.420 nan 0.000 0.279 163 P C -0.381 176.849 177.300 -0.117 0.000 1.276 163 P CA -0.819 62.161 63.100 -0.200 0.000 0.801 163 P CB 0.846 32.522 31.700 -0.040 0.000 1.127 164 L N 1.839 123.042 121.223 -0.033 0.000 2.578 164 L HA -0.004 4.334 4.340 -0.002 0.000 0.279 164 L C 0.667 177.555 176.870 0.030 0.000 1.227 164 L CA 1.099 55.939 54.840 -0.000 0.000 0.900 164 L CB -1.423 40.645 42.059 0.014 0.000 1.144 164 L HN 0.454 nan 8.230 nan 0.000 0.496 165 N N 2.451 121.173 118.700 0.037 0.000 2.909 165 N HA -0.183 4.555 4.740 -0.002 0.000 0.242 165 N C 0.801 176.370 175.510 0.097 0.000 0.975 165 N CA 1.251 54.342 53.050 0.068 0.000 0.921 165 N CB -1.979 36.556 38.487 0.080 0.000 1.112 165 N HN 1.350 nan 8.380 nan 0.000 0.581 166 G N 0.850 109.694 108.800 0.073 0.000 2.602 166 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.306 166 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.306 166 G C 0.037 175.163 174.900 0.378 0.000 1.301 166 G CA 0.446 45.642 45.100 0.161 0.000 0.974 166 G HN 0.483 nan 8.290 nan 0.000 0.547 167 F N 3.525 123.687 119.950 0.353 0.000 2.546 167 F HA 0.369 4.894 4.527 -0.002 0.000 0.388 167 F C 1.723 177.505 175.800 -0.030 0.000 1.051 167 F CA 0.666 58.767 58.000 0.168 0.000 1.130 167 F CB 0.092 39.107 39.000 0.024 0.000 1.044 167 F HN 0.528 nan 8.300 nan 0.000 0.553 168 R N 3.771 123.836 120.500 -0.724 0.000 3.627 168 R HA -0.214 4.125 4.340 -0.002 0.000 0.281 168 R C 1.105 177.313 176.300 -0.153 0.000 1.140 168 R CA 0.795 56.361 56.100 -0.891 0.000 0.761 168 R CB -2.585 27.103 30.300 -1.020 0.000 1.181 168 R HN 1.400 nan 8.270 nan 0.000 0.472 169 G N -0.884 107.932 108.800 0.027 0.000 2.180 169 G HA2 -0.411 3.548 3.960 -0.002 0.000 0.263 169 G HA3 -0.411 3.548 3.960 -0.002 0.000 0.263 169 G C 0.594 175.553 174.900 0.099 0.000 0.989 169 G CA 1.480 46.652 45.100 0.119 0.000 0.692 169 G HN 0.792 nan 8.290 nan 0.000 0.526 170 T N -1.907 112.704 114.554 0.096 0.000 3.244 170 T HA 0.465 4.813 4.350 -0.002 0.000 0.254 170 T C 0.420 175.193 174.700 0.121 0.000 1.024 170 T CA 0.556 62.721 62.100 0.109 0.000 0.920 170 T CB -0.056 68.887 68.868 0.126 0.000 1.042 170 T HN 0.833 nan 8.240 nan 0.000 0.572 171 E N 0.607 120.878 120.200 0.119 0.000 2.621 171 E HA 0.273 4.622 4.350 -0.002 0.000 0.263 171 E C -2.591 174.057 176.600 0.080 0.000 1.033 171 E CA -2.198 54.264 56.400 0.104 0.000 0.778 171 E CB 1.636 31.413 29.700 0.128 0.000 1.426 171 E HN 0.051 nan 8.360 nan 0.000 0.394 172 P HA -0.251 nan 4.420 nan 0.000 0.219 172 P C 1.182 178.508 177.300 0.043 0.000 1.146 172 P CA 1.275 64.406 63.100 0.051 0.000 0.808 172 P CB 0.257 31.984 31.700 0.045 0.000 0.779 173 E N 0.166 120.393 120.200 0.045 0.000 2.418 173 E HA -0.105 4.244 4.350 -0.002 0.000 0.197 173 E C 0.269 176.890 176.600 0.035 0.000 1.026 173 E CA 0.716 57.139 56.400 0.038 0.000 0.862 173 E CB -0.696 29.027 29.700 0.038 0.000 0.799 173 E HN 0.204 nan 8.360 nan 0.000 0.518 174 E N 2.070 122.293 120.200 0.039 0.000 2.029 174 E HA 0.034 4.383 4.350 -0.002 0.000 0.276 174 E C 0.776 177.383 176.600 0.012 0.000 1.163 174 E CA 0.335 56.750 56.400 0.025 0.000 0.909 174 E CB 1.070 30.785 29.700 0.025 0.000 1.046 174 E HN 0.345 nan 8.360 nan 0.000 0.406 175 T N -0.263 114.296 114.554 0.009 0.000 2.951 175 T HA 0.011 4.360 4.350 -0.002 0.000 0.268 175 T C 1.390 176.085 174.700 -0.008 0.000 1.073 175 T CA 0.613 62.716 62.100 0.005 0.000 1.134 175 T CB 0.052 68.926 68.868 0.010 0.000 0.884 175 T HN 0.574 nan 8.240 nan 0.000 0.479 176 G N 1.500 110.286 108.800 -0.024 0.000 2.132 176 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.234 176 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.234 176 G C -0.266 174.610 174.900 -0.040 0.000 0.989 176 G CA 0.024 45.097 45.100 -0.044 0.000 0.676 176 G HN 0.788 nan 8.290 nan 0.000 0.522 177 D N 0.502 120.889 120.400 -0.022 0.000 2.382 177 D HA 0.335 4.974 4.640 -0.002 0.000 0.259 177 D C 1.710 177.985 176.300 -0.041 0.000 1.224 177 D CA 0.286 54.278 54.000 -0.013 0.000 0.894 177 D CB 1.213 42.025 40.800 0.020 0.000 1.127 177 D HN 0.082 nan 8.370 nan 0.000 0.487 178 V N 4.156 124.008 119.914 -0.104 0.000 2.490 178 V HA -0.235 3.884 4.120 -0.002 0.000 0.250 178 V C 1.427 177.382 176.094 -0.231 0.000 1.061 178 V CA 1.737 63.918 62.300 -0.199 0.000 1.064 178 V CB -0.820 30.816 31.823 -0.312 0.000 0.670 178 V HN 0.667 nan 8.190 nan 0.000 0.461 179 H N -1.522 117.554 119.070 0.010 0.000 2.539 179 H HA 0.136 4.691 4.556 -0.002 0.000 0.269 179 H C 0.545 175.892 175.328 0.032 0.000 0.980 179 H CA 0.021 56.081 56.048 0.020 0.000 1.152 179 H CB 0.145 29.919 29.762 0.020 0.000 1.407 179 H HN 0.285 nan 8.280 nan 0.000 0.564 180 D N 1.502 121.965 120.400 0.104 0.000 2.422 180 D HA 0.004 4.643 4.640 -0.002 0.000 0.227 180 D C 0.700 177.043 176.300 0.072 0.000 1.190 180 D CA -0.290 53.755 54.000 0.076 0.000 0.905 180 D CB 0.599 41.428 40.800 0.049 0.000 1.034 180 D HN 0.205 nan 8.370 nan 0.000 0.507 181 V N 1.586 121.553 119.914 0.088 0.000 3.043 181 V HA 0.315 4.434 4.120 -0.002 0.000 0.357 181 V C 0.555 176.694 176.094 0.075 0.000 1.372 181 V CA -1.053 61.308 62.300 0.102 0.000 1.214 181 V CB -0.990 30.926 31.823 0.154 0.000 1.224 181 V HN 0.259 nan 8.190 nan 0.000 0.507 182 N N 2.408 121.135 118.700 0.045 0.000 2.458 182 N HA 0.022 4.761 4.740 -0.002 0.000 0.258 182 N C -0.316 175.223 175.510 0.048 0.000 1.219 182 N CA 0.391 53.455 53.050 0.023 0.000 0.902 182 N CB 0.747 39.242 38.487 0.014 0.000 1.076 182 N HN 0.508 nan 8.380 nan 0.000 0.455 183 D N 2.135 122.558 120.400 0.039 0.000 2.393 183 D HA 0.201 4.840 4.640 -0.002 0.000 0.232 183 D C 0.514 176.836 176.300 0.037 0.000 1.192 183 D CA -0.243 53.787 54.000 0.050 0.000 0.882 183 D CB 0.455 41.279 40.800 0.040 0.000 1.038 183 D HN 0.424 nan 8.370 nan 0.000 0.499 184 R N 2.454 122.983 120.500 0.049 0.000 2.075 184 R HA 0.084 4.423 4.340 -0.002 0.000 0.226 184 R C 1.857 178.171 176.300 0.023 0.000 1.114 184 R CA 1.067 57.191 56.100 0.039 0.000 0.972 184 R CB 0.048 30.381 30.300 0.055 0.000 0.869 184 R HN 0.338 nan 8.270 nan 0.000 0.437 185 K N -1.579 118.829 120.400 0.014 0.000 2.076 185 K HA 0.127 4.446 4.320 -0.002 0.000 0.204 185 K C 1.047 177.641 176.600 -0.010 0.000 1.051 185 K CA 1.205 57.480 56.287 -0.021 0.000 0.949 185 K CB 0.213 32.655 32.500 -0.098 0.000 0.726 185 K HN 0.406 nan 8.250 nan 0.000 0.443 186 G N -0.019 108.784 108.800 0.004 0.000 2.278 186 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.210 186 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.210 186 G C 0.830 175.734 174.900 0.006 0.000 1.000 186 G CA 0.331 45.434 45.100 0.005 0.000 0.635 186 G HN 0.421 nan 8.290 nan 0.000 0.495 187 H N 1.388 120.404 119.070 -0.090 0.000 2.357 187 H HA -0.042 4.513 4.556 -0.002 0.000 0.301 187 H C 2.687 177.978 175.328 -0.062 0.000 1.082 187 H CA 2.458 58.449 56.048 -0.095 0.000 1.342 187 H CB -0.487 29.175 29.762 -0.166 0.000 1.389 187 H HN 0.427 nan 8.280 nan 0.000 0.511 188 G N -0.583 108.235 108.800 0.030 0.000 2.432 188 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.219 188 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.219 188 G C 1.719 176.588 174.900 -0.050 0.000 1.135 188 G CA 1.157 46.272 45.100 0.024 0.000 0.767 188 G HN 0.404 nan 8.290 nan 0.000 0.550 189 T N 1.169 115.687 114.554 -0.059 0.000 2.904 189 T HA -0.006 4.342 4.350 -0.002 0.000 0.267 189 T C 2.516 177.111 174.700 -0.174 0.000 1.059 189 T CA 1.029 63.073 62.100 -0.093 0.000 1.137 189 T CB -0.151 68.681 68.868 -0.061 0.000 0.879 189 T HN 0.216 nan 8.240 nan 0.000 0.467 190 M N 0.548 120.034 119.600 -0.190 0.000 2.099 190 M HA -0.063 4.416 4.480 -0.002 0.000 0.262 190 M C 2.446 178.599 176.300 -0.244 0.000 1.067 190 M CA 1.254 56.424 55.300 -0.217 0.000 1.124 190 M CB -0.584 31.876 32.600 -0.233 0.000 1.353 190 M HN 0.075 nan 8.290 nan 0.000 0.410 191 V N -0.280 119.461 119.914 -0.289 0.000 2.343 191 V HA -0.225 3.893 4.120 -0.002 0.000 0.247 191 V C 2.321 178.286 176.094 -0.215 0.000 1.051 191 V CA 2.006 64.167 62.300 -0.231 0.000 1.036 191 V CB -0.674 31.033 31.823 -0.193 0.000 0.654 191 V HN 0.429 nan 8.190 nan 0.000 0.451 192 S N 0.624 116.166 115.700 -0.263 0.000 2.402 192 S HA -0.104 4.365 4.470 -0.002 0.000 0.229 192 S C 2.064 176.386 174.600 -0.462 0.000 1.021 192 S CA 1.222 59.143 58.200 -0.465 0.000 0.974 192 S CB -0.566 62.283 63.200 -0.585 0.000 0.800 192 S HN 0.694 nan 8.310 nan 0.000 0.484 193 G N 1.349 109.955 108.800 -0.323 0.000 2.408 193 G HA2 -0.178 3.780 3.960 -0.002 0.000 0.217 193 G HA3 -0.178 3.780 3.960 -0.002 0.000 0.217 193 G C 1.387 176.179 174.900 -0.179 0.000 1.150 193 G CA 0.432 45.382 45.100 -0.251 0.000 0.776 193 G HN 0.333 nan 8.290 nan 0.000 0.542 194 Q N 0.411 120.110 119.800 -0.169 0.000 2.167 194 Q HA -0.090 4.249 4.340 -0.002 0.000 0.202 194 Q C 2.845 178.794 176.000 -0.086 0.000 0.970 194 Q CA 1.852 57.587 55.803 -0.115 0.000 0.855 194 Q CB -0.639 28.034 28.738 -0.109 0.000 0.911 194 Q HN 0.699 nan 8.270 nan 0.000 0.438 195 T N -3.537 110.942 114.554 -0.125 0.000 3.010 195 T HA 0.119 4.468 4.350 -0.002 0.000 0.252 195 T C 1.620 176.277 174.700 -0.071 0.000 1.047 195 T CA 0.822 62.872 62.100 -0.082 0.000 1.140 195 T CB 0.095 68.908 68.868 -0.092 0.000 0.885 195 T HN 0.049 nan 8.240 nan 0.000 0.464 196 S N 0.551 116.156 115.700 -0.158 0.000 2.847 196 S HA 0.646 5.115 4.470 -0.002 0.000 0.254 196 S C 0.672 175.244 174.600 -0.047 0.000 1.039 196 S CA -0.324 57.822 58.200 -0.090 0.000 1.113 196 S CB 0.529 63.622 63.200 -0.178 0.000 1.092 196 S HN 0.802 nan 8.310 nan 0.000 0.620 197 A N 2.558 125.330 122.820 -0.080 0.000 2.498 197 A HA 0.533 4.851 4.320 -0.002 0.000 0.239 197 A C 0.366 177.950 177.584 -0.001 0.000 1.068 197 A CA 0.147 52.163 52.037 -0.036 0.000 0.766 197 A CB -0.050 18.922 19.000 -0.047 0.000 1.003 197 A HN 0.259 nan 8.150 nan 0.000 0.497 198 N N 1.041 119.755 118.700 0.024 0.000 2.751 198 N HA 0.429 5.167 4.740 -0.002 0.000 0.234 198 N C -0.091 175.431 175.510 0.020 0.000 1.403 198 N CA 0.545 53.594 53.050 -0.001 0.000 0.747 198 N CB 0.564 39.056 38.487 0.007 0.000 1.326 198 N HN 0.863 nan 8.380 nan 0.000 0.532 199 G N 0.959 109.774 108.800 0.025 0.000 3.453 199 G HA2 0.129 4.088 3.960 -0.002 0.000 0.165 199 G HA3 0.129 4.088 3.960 -0.002 0.000 0.165 199 G C 0.284 175.199 174.900 0.024 0.000 1.220 199 G CA -0.251 44.877 45.100 0.046 0.000 1.305 199 G HN 0.165 nan 8.290 nan 0.000 0.695 200 K N -0.718 119.718 120.400 0.061 0.000 2.097 200 K HA 0.134 4.452 4.320 -0.002 0.000 0.205 200 K C 0.481 177.043 176.600 -0.064 0.000 1.050 200 K CA 0.577 56.856 56.287 -0.012 0.000 0.938 200 K CB -0.049 32.435 32.500 -0.027 0.000 0.718 200 K HN 0.125 nan 8.250 nan 0.000 0.442 201 L N 1.321 122.530 121.223 -0.023 0.000 2.322 201 L HA 0.285 4.624 4.340 -0.002 0.000 0.279 201 L C -0.949 175.922 176.870 0.002 0.000 1.036 201 L CA -0.427 54.393 54.840 -0.034 0.000 0.807 201 L CB 1.185 43.244 42.059 0.000 0.000 1.226 201 L HN -0.053 nan 8.230 nan 0.000 0.433 202 I N 4.167 124.755 120.570 0.029 0.000 2.389 202 I HA 0.416 4.584 4.170 -0.002 0.000 0.288 202 I C 0.752 176.903 176.117 0.056 0.000 0.999 202 I CA -0.345 60.943 61.300 -0.019 0.000 1.129 202 I CB 0.808 38.697 38.000 -0.184 0.000 1.288 202 I HN 0.669 nan 8.210 nan 0.000 0.444 203 G N 4.518 113.335 108.800 0.030 0.000 2.563 203 G HA2 0.400 4.359 3.960 -0.002 0.000 0.283 203 G HA3 0.400 4.359 3.960 -0.002 0.000 0.283 203 G C 0.942 175.944 174.900 0.169 0.000 1.309 203 G CA -0.420 44.713 45.100 0.055 0.000 1.022 203 G HN 0.359 nan 8.290 nan 0.000 0.501 204 V N 0.385 120.373 119.914 0.124 0.000 2.453 204 V HA 0.109 4.228 4.120 -0.002 0.000 0.247 204 V C 1.930 178.113 176.094 0.148 0.000 1.048 204 V CA 2.043 64.427 62.300 0.142 0.000 1.049 204 V CB -0.314 31.544 31.823 0.058 0.000 0.672 204 V HN 0.795 nan 8.190 nan 0.000 0.457 205 A N 0.429 123.311 122.820 0.104 0.000 3.064 205 A HA 0.531 4.849 4.320 -0.002 0.000 0.339 205 A C -1.470 176.169 177.584 0.090 0.000 1.078 205 A CA -0.973 51.118 52.037 0.091 0.000 0.869 205 A CB 0.302 19.337 19.000 0.058 0.000 1.067 205 A HN 0.322 nan 8.150 nan 0.000 0.480 206 P HA -0.082 nan 4.420 nan 0.000 0.230 206 P C 0.352 177.686 177.300 0.057 0.000 1.158 206 P CA 1.013 64.148 63.100 0.058 0.000 0.769 206 P CB 0.293 31.994 31.700 0.000 0.000 0.807 207 N N -0.609 118.128 118.700 0.061 0.000 2.236 207 N HA 0.046 4.785 4.740 -0.002 0.000 0.196 207 N C 0.185 175.732 175.510 0.061 0.000 1.114 207 N CA 0.101 53.182 53.050 0.051 0.000 0.859 207 N CB -0.301 38.206 38.487 0.035 0.000 0.982 207 N HN 0.200 nan 8.380 nan 0.000 0.493 208 N N 0.876 119.621 118.700 0.075 0.000 2.515 208 N HA 0.134 4.873 4.740 -0.002 0.000 0.279 208 N C -0.090 175.490 175.510 0.117 0.000 1.164 208 N CA -0.134 52.964 53.050 0.080 0.000 0.982 208 N CB 1.012 39.544 38.487 0.075 0.000 1.170 208 N HN -0.207 nan 8.380 nan 0.000 0.474 209 K N 1.555 122.004 120.400 0.080 0.000 2.205 209 K HA 0.283 4.602 4.320 -0.002 0.000 0.279 209 K C -0.596 176.067 176.600 0.106 0.000 1.027 209 K CA -0.277 56.039 56.287 0.049 0.000 0.932 209 K CB 0.386 32.856 32.500 -0.049 0.000 1.032 209 K HN 0.573 nan 8.250 nan 0.000 0.466 210 F N -1.442 118.487 119.950 -0.035 0.000 2.507 210 F HA 0.585 5.110 4.527 -0.002 0.000 0.327 210 F C -0.244 175.484 175.800 -0.119 0.000 1.068 210 F CA -0.859 57.123 58.000 -0.029 0.000 0.965 210 F CB 1.478 40.489 39.000 0.018 0.000 1.192 210 F HN 0.149 nan 8.300 nan 0.000 0.476 211 T N 4.248 118.790 114.554 -0.019 0.000 2.812 211 T HA 0.444 4.793 4.350 -0.002 0.000 0.282 211 T C -0.765 173.877 174.700 -0.097 0.000 0.990 211 T CA -0.423 61.528 62.100 -0.249 0.000 0.960 211 T CB 1.327 70.101 68.868 -0.157 0.000 0.948 211 T HN 0.739 nan 8.240 nan 0.000 0.438 212 M N 3.832 123.315 119.600 -0.195 0.000 2.209 212 M HA 0.488 4.966 4.480 -0.002 0.000 0.355 212 M C -1.938 174.200 176.300 -0.271 0.000 1.171 212 M CA -0.946 54.366 55.300 0.020 0.000 1.069 212 M CB 0.186 32.944 32.600 0.263 0.000 1.622 212 M HN 0.546 nan 8.290 nan 0.000 0.459 213 Y N 4.239 124.630 120.300 0.152 0.000 2.464 213 Y HA 0.469 5.018 4.550 -0.002 0.000 0.326 213 Y C -0.058 175.932 175.900 0.150 0.000 0.969 213 Y CA -0.575 57.599 58.100 0.123 0.000 1.270 213 Y CB 0.893 39.412 38.460 0.099 0.000 1.103 213 Y HN 0.608 nan 8.280 nan 0.000 0.491 214 R N 2.575 123.209 120.500 0.224 0.000 2.316 214 R HA 0.369 4.708 4.340 -0.002 0.000 0.314 214 R C 0.157 176.581 176.300 0.206 0.000 1.069 214 R CA -0.002 56.230 56.100 0.219 0.000 0.959 214 R CB 0.488 30.885 30.300 0.162 0.000 0.987 214 R HN 0.645 nan 8.270 nan 0.000 0.446 215 V N 1.526 121.597 119.914 0.262 0.000 3.252 215 V HA 0.443 4.562 4.120 -0.002 0.000 0.320 215 V C -0.647 175.516 176.094 0.116 0.000 1.459 215 V CA -0.493 61.933 62.300 0.210 0.000 1.095 215 V CB -0.310 31.608 31.823 0.158 0.000 0.997 215 V HN 0.449 nan 8.190 nan 0.000 0.469 216 F N 0.251 120.338 119.950 0.227 0.000 2.565 216 F HA 0.890 5.416 4.527 -0.002 0.000 0.313 216 F C 1.116 177.006 175.800 0.149 0.000 1.091 216 F CA -0.011 58.108 58.000 0.199 0.000 0.915 216 F CB 2.185 41.246 39.000 0.102 0.000 1.208 216 F HN 0.094 nan 8.300 nan 0.000 0.453 217 G N 0.330 109.338 108.800 0.346 0.000 3.226 217 G HA2 0.183 4.142 3.960 -0.002 0.000 0.190 217 G HA3 0.183 4.142 3.960 -0.002 0.000 0.190 217 G C 0.531 175.545 174.900 0.191 0.000 1.988 217 G CA -0.023 45.206 45.100 0.215 0.000 0.859 217 G HN 0.517 nan 8.290 nan 0.000 0.631 218 S N -0.322 115.467 115.700 0.148 0.000 2.540 218 S HA 0.321 4.789 4.470 -0.002 0.000 0.222 218 S C 0.952 175.602 174.600 0.084 0.000 1.008 218 S CA 0.092 58.352 58.200 0.100 0.000 0.939 218 S CB 0.474 63.718 63.200 0.073 0.000 0.865 218 S HN 0.226 nan 8.310 nan 0.000 0.499 219 K N 1.532 121.993 120.400 0.101 0.000 2.367 219 K HA 0.471 4.790 4.320 -0.002 0.000 0.260 219 K C 0.130 176.707 176.600 -0.038 0.000 0.980 219 K CA -0.332 55.955 56.287 -0.000 0.000 1.412 219 K CB 0.287 32.775 32.500 -0.019 0.000 2.934 219 K HN -0.079 nan 8.250 nan 0.000 0.985 220 K N -0.075 120.064 120.400 -0.435 0.000 2.209 220 K HA 0.298 4.617 4.320 -0.002 0.000 0.238 220 K C -0.036 176.185 176.600 -0.632 0.000 1.028 220 K CA -0.521 55.435 56.287 -0.553 0.000 0.935 220 K CB 1.234 33.100 32.500 -1.057 0.000 1.162 220 K HN 0.352 nan 8.250 nan 0.000 0.485 221 T N 0.057 114.140 114.554 -0.784 0.000 2.938 221 T HA 0.224 4.572 4.350 -0.002 0.000 0.285 221 T C -1.125 173.023 174.700 -0.920 0.000 1.028 221 T CA -0.721 60.786 62.100 -0.989 0.000 1.005 221 T CB 1.019 69.100 68.868 -1.312 0.000 1.157 221 T HN 0.313 nan 8.240 nan 0.000 0.550 222 E N 1.816 121.260 120.200 -1.261 0.000 2.238 222 E HA 0.327 4.675 4.350 -0.002 0.000 0.267 222 E C 0.925 177.165 176.600 -0.601 0.000 0.887 222 E CA -0.501 55.300 56.400 -0.997 0.000 0.769 222 E CB 2.025 30.786 29.700 -1.566 0.000 1.187 222 E HN 0.569 nan 8.360 nan 0.000 0.416 223 L N 1.594 122.604 121.223 -0.355 0.000 2.127 223 L HA -0.224 4.115 4.340 -0.002 0.000 0.211 223 L C 2.000 178.786 176.870 -0.139 0.000 1.089 223 L CA 0.764 55.482 54.840 -0.202 0.000 0.757 223 L CB -0.287 41.689 42.059 -0.139 0.000 0.899 223 L HN 0.440 nan 8.230 nan 0.000 0.434 224 L N -1.201 119.925 121.223 -0.161 0.000 2.083 224 L HA -0.204 4.135 4.340 -0.002 0.000 0.209 224 L C 2.239 179.205 176.870 0.158 0.000 1.083 224 L CA 1.768 56.609 54.840 0.002 0.000 0.752 224 L CB -0.799 41.287 42.059 0.046 0.000 0.899 224 L HN 0.319 nan 8.230 nan 0.000 0.433 225 W N -1.241 119.932 121.300 -0.213 0.000 2.388 225 W HA -0.030 4.629 4.660 -0.002 0.000 0.294 225 W C 2.476 178.973 176.519 -0.037 0.000 1.212 225 W CA 0.506 57.766 57.345 -0.141 0.000 1.271 225 W CB -1.503 27.806 29.460 -0.253 0.000 1.126 225 W HN -0.073 nan 8.180 nan 0.000 0.535 226 V N 0.540 120.525 119.914 0.117 0.000 2.343 226 V HA -0.298 3.821 4.120 -0.002 0.000 0.247 226 V C 2.366 178.485 176.094 0.042 0.000 1.051 226 V CA 2.319 64.652 62.300 0.055 0.000 1.036 226 V CB -1.295 30.519 31.823 -0.015 0.000 0.654 226 V HN 0.079 nan 8.190 nan 0.000 0.451 227 S N -0.676 115.046 115.700 0.036 0.000 2.368 227 S HA -0.242 4.227 4.470 -0.002 0.000 0.225 227 S C 2.034 176.639 174.600 0.008 0.000 1.030 227 S CA 1.822 60.026 58.200 0.008 0.000 0.999 227 S CB -0.288 62.912 63.200 0.001 0.000 0.844 227 S HN 0.593 nan 8.310 nan 0.000 0.459 228 K N 1.242 121.696 120.400 0.090 0.000 2.148 228 K HA 0.003 4.322 4.320 -0.002 0.000 0.204 228 K C 2.161 178.760 176.600 -0.002 0.000 1.050 228 K CA 0.999 57.320 56.287 0.057 0.000 0.942 228 K CB -0.284 32.329 32.500 0.190 0.000 0.724 228 K HN 0.296 nan 8.250 nan 0.000 0.446 229 A N 1.175 124.014 122.820 0.030 0.000 1.902 229 A HA -0.131 4.187 4.320 -0.002 0.000 0.217 229 A C 2.029 179.488 177.584 -0.209 0.000 1.181 229 A CA 1.364 53.365 52.037 -0.059 0.000 0.623 229 A CB -0.512 18.517 19.000 0.048 0.000 0.818 229 A HN 0.319 nan 8.150 nan 0.000 0.443 230 I N -0.549 119.954 120.570 -0.111 0.000 2.179 230 I HA -0.211 3.958 4.170 -0.002 0.000 0.242 230 I C 2.350 178.412 176.117 -0.092 0.000 1.088 230 I CA 1.121 62.360 61.300 -0.102 0.000 1.357 230 I CB -0.319 37.656 38.000 -0.041 0.000 1.051 230 I HN 0.153 nan 8.210 nan 0.000 0.409 231 V N 0.373 120.225 119.914 -0.103 0.000 2.295 231 V HA -0.312 3.807 4.120 -0.002 0.000 0.246 231 V C 2.465 178.514 176.094 -0.075 0.000 1.049 231 V CA 2.041 64.265 62.300 -0.126 0.000 1.024 231 V CB -0.657 30.952 31.823 -0.358 0.000 0.648 231 V HN 0.431 nan 8.190 nan 0.000 0.447 232 Q N 0.571 120.286 119.800 -0.142 0.000 2.084 232 Q HA -0.137 4.201 4.340 -0.002 0.000 0.202 232 Q C 2.111 177.994 176.000 -0.196 0.000 0.978 232 Q CA 2.218 57.944 55.803 -0.129 0.000 0.844 232 Q CB -0.610 28.063 28.738 -0.108 0.000 0.898 232 Q HN 0.595 nan 8.270 nan 0.000 0.426 233 A N 0.058 122.608 122.820 -0.450 0.000 1.933 233 A HA -0.006 4.312 4.320 -0.002 0.000 0.218 233 A C 2.249 179.775 177.584 -0.098 0.000 1.175 233 A CA 1.758 53.530 52.037 -0.441 0.000 0.628 233 A CB -1.049 17.615 19.000 -0.560 0.000 0.814 233 A HN 0.509 nan 8.150 nan 0.000 0.444 234 A N 0.293 123.090 122.820 -0.038 0.000 1.873 234 A HA -0.157 4.161 4.320 -0.002 0.000 0.215 234 A C 1.911 179.524 177.584 0.049 0.000 1.186 234 A CA 1.677 53.732 52.037 0.031 0.000 0.616 234 A CB -0.611 18.451 19.000 0.103 0.000 0.823 234 A HN 0.510 nan 8.150 nan 0.000 0.442 235 N N 0.871 119.628 118.700 0.094 0.000 2.104 235 N HA -0.136 4.603 4.740 -0.002 0.000 0.190 235 N C 0.714 176.254 175.510 0.050 0.000 1.024 235 N CA 1.600 54.700 53.050 0.084 0.000 0.853 235 N CB -0.520 38.022 38.487 0.092 0.000 1.008 235 N HN 0.419 nan 8.380 nan 0.000 0.424 236 D N -0.456 119.977 120.400 0.056 0.000 2.378 236 D HA 0.088 4.726 4.640 -0.002 0.000 0.227 236 D C 1.016 177.347 176.300 0.051 0.000 1.012 236 D CA 0.707 54.749 54.000 0.071 0.000 0.905 236 D CB -0.416 40.473 40.800 0.147 0.000 0.895 236 D HN 0.373 nan 8.370 nan 0.000 0.532 237 G N 0.844 109.664 108.800 0.033 0.000 2.160 237 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.244 237 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.244 237 G C -0.135 174.780 174.900 0.026 0.000 1.022 237 G CA -0.466 44.645 45.100 0.018 0.000 0.741 237 G HN 0.263 nan 8.290 nan 0.000 0.508 238 N N 0.658 119.384 118.700 0.043 0.000 2.415 238 N HA 0.190 4.928 4.740 -0.002 0.000 0.246 238 N C 1.281 176.811 175.510 0.032 0.000 1.078 238 N CA -0.105 52.978 53.050 0.056 0.000 0.942 238 N CB 0.854 39.403 38.487 0.103 0.000 1.140 238 N HN 0.504 nan 8.380 nan 0.000 0.501 239 Q N 0.457 120.271 119.800 0.023 0.000 2.436 239 Q HA 0.049 4.387 4.340 -0.002 0.000 0.209 239 Q C -0.073 175.935 176.000 0.014 0.000 0.965 239 Q CA 0.660 56.469 55.803 0.009 0.000 0.910 239 Q CB 0.542 29.282 28.738 0.002 0.000 0.980 239 Q HN 0.339 nan 8.270 nan 0.000 0.491 240 V N 1.415 121.346 119.914 0.030 0.000 2.531 240 V HA 0.389 4.507 4.120 -0.002 0.000 0.301 240 V C -0.506 175.618 176.094 0.050 0.000 1.034 240 V CA -0.526 61.793 62.300 0.033 0.000 0.865 240 V CB 1.895 33.739 31.823 0.035 0.000 0.995 240 V HN 0.070 nan 8.190 nan 0.000 0.424 241 I N 4.027 124.621 120.570 0.040 0.000 2.410 241 I HA 0.402 4.570 4.170 -0.002 0.000 0.286 241 I C -0.315 175.834 176.117 0.053 0.000 1.009 241 I CA -0.369 60.960 61.300 0.048 0.000 1.111 241 I CB 1.715 39.726 38.000 0.017 0.000 1.262 241 I HN 0.625 nan 8.210 nan 0.000 0.443 242 N N 7.371 126.118 118.700 0.078 0.000 2.425 242 N HA 0.568 5.306 4.740 -0.002 0.000 0.268 242 N C -1.188 174.376 175.510 0.090 0.000 0.991 242 N CA -0.344 52.751 53.050 0.075 0.000 0.931 242 N CB 0.958 39.490 38.487 0.076 0.000 1.130 242 N HN 0.467 nan 8.380 nan 0.000 0.493 243 I N 2.746 123.360 120.570 0.073 0.000 2.448 243 I HA 0.192 4.361 4.170 -0.002 0.000 0.281 243 I C 0.158 176.326 176.117 0.085 0.000 1.027 243 I CA -0.376 60.974 61.300 0.083 0.000 1.111 243 I CB 1.770 39.800 38.000 0.050 0.000 1.236 243 I HN 0.538 nan 8.210 nan 0.000 0.452 244 S N 3.561 119.337 115.700 0.127 0.000 2.556 244 S HA 0.158 4.626 4.470 -0.002 0.000 0.216 244 S C 0.510 175.174 174.600 0.107 0.000 0.970 244 S CA -0.146 58.139 58.200 0.141 0.000 0.912 244 S CB 0.200 63.540 63.200 0.233 0.000 0.790 244 S HN 0.371 nan 8.310 nan 0.000 0.504 245 V N 2.288 122.263 119.914 0.101 0.000 2.432 245 V HA 0.666 4.785 4.120 -0.002 0.000 0.271 245 V C 0.650 176.754 176.094 0.017 0.000 1.046 245 V CA -0.306 62.044 62.300 0.083 0.000 0.945 245 V CB 0.893 32.812 31.823 0.161 0.000 0.992 245 V HN 0.323 nan 8.190 nan 0.000 0.471 246 G N 2.740 111.523 108.800 -0.028 0.000 2.574 246 G HA2 0.677 4.636 3.960 -0.002 0.000 0.299 246 G HA3 0.677 4.636 3.960 -0.002 0.000 0.299 246 G C -1.101 173.709 174.900 -0.149 0.000 1.298 246 G CA -0.531 44.511 45.100 -0.097 0.000 0.952 246 G HN 0.742 nan 8.290 nan 0.000 0.477 247 S N -0.805 114.765 115.700 -0.216 0.000 2.537 247 S HA 0.607 5.076 4.470 -0.002 0.000 0.270 247 S C -1.867 172.576 174.600 -0.262 0.000 1.142 247 S CA -0.617 57.464 58.200 -0.200 0.000 0.870 247 S CB 1.004 64.146 63.200 -0.096 0.000 1.112 247 S HN 0.432 nan 8.310 nan 0.000 0.466 248 Y N 2.897 123.195 120.300 -0.004 0.000 2.341 248 Y HA 0.599 5.148 4.550 -0.002 0.000 0.340 248 Y C 0.354 176.237 175.900 -0.027 0.000 0.997 248 Y CA -0.429 57.665 58.100 -0.009 0.000 1.149 248 Y CB 0.930 39.380 38.460 -0.018 0.000 1.171 248 Y HN 0.564 nan 8.280 nan 0.000 0.494 249 I N 4.345 124.981 120.570 0.110 0.000 2.646 249 I HA 0.472 4.641 4.170 -0.002 0.000 0.299 249 I C -0.953 175.137 176.117 -0.046 0.000 1.036 249 I CA -1.033 60.289 61.300 0.036 0.000 1.074 249 I CB 1.404 39.446 38.000 0.070 0.000 1.258 249 I HN 0.503 nan 8.210 nan 0.000 0.430 250 I N 7.389 127.878 120.570 -0.135 0.000 2.325 250 I HA 0.252 4.420 4.170 -0.002 0.000 0.291 250 I C -0.920 175.048 176.117 -0.248 0.000 1.019 250 I CA -0.411 60.701 61.300 -0.312 0.000 1.302 250 I CB 1.307 39.050 38.000 -0.429 0.000 1.401 250 I HN 0.309 nan 8.210 nan 0.000 0.485 251 L N 7.092 128.148 121.223 -0.277 0.000 2.385 251 L HA 0.486 4.825 4.340 -0.002 0.000 0.273 251 L C -0.966 175.767 176.870 -0.228 0.000 0.990 251 L CA -0.152 54.525 54.840 -0.271 0.000 0.821 251 L CB 1.795 43.617 42.059 -0.395 0.000 1.279 251 L HN 0.399 nan 8.230 nan 0.000 0.412 252 D N 3.357 123.645 120.400 -0.187 0.000 2.462 252 D HA 0.258 4.897 4.640 -0.002 0.000 0.249 252 D C 0.528 176.723 176.300 -0.175 0.000 1.117 252 D CA -0.179 53.746 54.000 -0.126 0.000 0.900 252 D CB 0.929 41.696 40.800 -0.055 0.000 1.039 252 D HN 0.565 nan 8.370 nan 0.000 0.516 253 K N 1.308 121.604 120.400 -0.174 0.000 2.211 253 K HA -0.054 4.265 4.320 -0.002 0.000 0.203 253 K C 1.036 177.493 176.600 -0.238 0.000 1.050 253 K CA 0.669 56.846 56.287 -0.183 0.000 0.945 253 K CB 0.282 32.706 32.500 -0.128 0.000 0.732 253 K HN 0.204 nan 8.250 nan 0.000 0.451 254 N N 1.087 119.661 118.700 -0.209 0.000 2.494 254 N HA -0.078 4.661 4.740 -0.002 0.000 0.182 254 N C -0.192 175.059 175.510 -0.432 0.000 1.076 254 N CA 0.675 53.574 53.050 -0.251 0.000 0.908 254 N CB -0.025 38.407 38.487 -0.092 0.000 0.967 254 N HN 0.169 nan 8.380 nan 0.000 0.449 255 D N -0.658 119.523 120.400 -0.365 0.000 2.232 255 D HA 0.140 4.779 4.640 -0.002 0.000 0.242 255 D C -0.042 176.051 176.300 -0.345 0.000 1.093 255 D CA -0.206 53.637 54.000 -0.262 0.000 0.845 255 D CB 0.545 41.289 40.800 -0.093 0.000 1.124 255 D HN 0.161 nan 8.370 nan 0.000 0.467 256 H N 0.942 120.058 119.070 0.077 0.000 2.672 256 H HA 0.138 4.693 4.556 -0.002 0.000 0.277 256 H C 0.243 175.685 175.328 0.191 0.000 1.074 256 H CA -0.386 55.740 56.048 0.130 0.000 1.173 256 H CB 0.383 30.207 29.762 0.104 0.000 1.558 256 H HN 0.429 nan 8.280 nan 0.000 0.539 257 Q N 0.026 119.967 119.800 0.234 0.000 2.382 257 Q HA 0.157 4.495 4.340 -0.002 0.000 0.229 257 Q C 0.199 176.378 176.000 0.298 0.000 1.006 257 Q CA 0.042 55.981 55.803 0.227 0.000 0.916 257 Q CB 1.121 29.963 28.738 0.173 0.000 1.235 257 Q HN 0.021 nan 8.270 nan 0.000 0.512 258 T N 0.547 115.252 114.554 0.252 0.000 2.701 258 T HA -0.081 4.267 4.350 -0.002 0.000 0.263 258 T C 0.036 174.907 174.700 0.284 0.000 1.040 258 T CA 0.970 63.223 62.100 0.255 0.000 1.147 258 T CB -0.168 68.797 68.868 0.161 0.000 0.865 258 T HN 0.492 nan 8.240 nan 0.000 0.426 259 F N 3.809 123.848 119.950 0.147 0.000 2.421 259 F HA 0.392 4.917 4.527 -0.002 0.000 0.358 259 F C 0.460 176.334 175.800 0.123 0.000 1.115 259 F CA -1.172 56.907 58.000 0.130 0.000 1.160 259 F CB 0.221 39.276 39.000 0.091 0.000 1.123 259 F HN -0.119 nan 8.300 nan 0.000 0.508 260 R N 4.445 125.028 120.500 0.139 0.000 2.720 260 R HA 0.362 4.701 4.340 -0.002 0.000 0.272 260 R C 0.407 176.825 176.300 0.197 0.000 0.991 260 R CA -1.013 55.180 56.100 0.155 0.000 1.010 260 R CB 1.494 31.802 30.300 0.014 0.000 1.141 260 R HN 0.446 nan 8.270 nan 0.000 0.494 261 K N 0.439 120.942 120.400 0.172 0.000 2.323 261 K HA -0.008 4.311 4.320 -0.002 0.000 0.197 261 K C 0.222 176.878 176.600 0.095 0.000 1.043 261 K CA 0.601 56.989 56.287 0.168 0.000 0.997 261 K CB 0.028 32.621 32.500 0.155 0.000 0.807 261 K HN 0.615 nan 8.250 nan 0.000 0.497 262 D N 0.004 120.424 120.400 0.033 0.000 2.469 262 D HA 0.015 4.653 4.640 -0.002 0.000 0.278 262 D C -0.242 176.031 176.300 -0.046 0.000 1.231 262 D CA -0.306 53.676 54.000 -0.030 0.000 1.075 262 D CB 0.263 41.009 40.800 -0.089 0.000 1.121 262 D HN -0.044 nan 8.370 nan 0.000 0.571 263 E N -1.493 118.664 120.200 -0.072 0.000 2.939 263 E HA 0.095 4.443 4.350 -0.002 0.000 0.215 263 E C 0.511 177.088 176.600 -0.038 0.000 1.025 263 E CA -0.348 56.024 56.400 -0.047 0.000 1.259 263 E CB 0.797 30.475 29.700 -0.036 0.000 1.228 263 E HN 0.244 nan 8.360 nan 0.000 0.443 264 K N 0.515 120.858 120.400 -0.094 0.000 2.063 264 K HA -0.138 4.180 4.320 -0.002 0.000 0.208 264 K C 1.577 178.149 176.600 -0.047 0.000 1.048 264 K CA 1.431 57.635 56.287 -0.139 0.000 0.928 264 K CB -0.270 32.023 32.500 -0.344 0.000 0.713 264 K HN 0.101 nan 8.250 nan 0.000 0.442 265 V N 0.945 120.846 119.914 -0.021 0.000 2.295 265 V HA -0.221 3.898 4.120 -0.002 0.000 0.246 265 V C 2.077 178.194 176.094 0.039 0.000 1.049 265 V CA 2.186 64.510 62.300 0.039 0.000 1.024 265 V CB -0.569 31.289 31.823 0.058 0.000 0.648 265 V HN 0.351 nan 8.190 nan 0.000 0.447 266 E N -0.774 119.440 120.200 0.023 0.000 2.077 266 E HA -0.232 4.116 4.350 -0.002 0.000 0.193 266 E C 1.970 178.579 176.600 0.016 0.000 0.989 266 E CA 1.680 58.083 56.400 0.004 0.000 0.800 266 E CB -0.497 29.191 29.700 -0.020 0.000 0.746 266 E HN 0.736 nan 8.360 nan 0.000 0.452 267 Y N 1.531 121.796 120.300 -0.058 0.000 2.097 267 Y HA -0.267 4.281 4.550 -0.002 0.000 0.282 267 Y C 1.665 177.545 175.900 -0.033 0.000 1.152 267 Y CA 2.003 60.072 58.100 -0.051 0.000 1.136 267 Y CB -0.073 38.348 38.460 -0.066 0.000 0.975 267 Y HN 0.010 nan 8.280 nan 0.000 0.498 268 D N 0.003 120.510 120.400 0.178 0.000 2.144 268 D HA -0.175 4.464 4.640 -0.002 0.000 0.199 268 D C 2.250 178.554 176.300 0.007 0.000 0.984 268 D CA 1.358 55.422 54.000 0.108 0.000 0.834 268 D CB -0.627 40.251 40.800 0.130 0.000 0.955 268 D HN 0.495 nan 8.370 nan 0.000 0.465 269 A N 0.549 123.364 122.820 -0.008 0.000 1.877 269 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 269 A C 2.135 179.680 177.584 -0.065 0.000 1.186 269 A CA 1.057 53.074 52.037 -0.032 0.000 0.620 269 A CB -0.773 18.217 19.000 -0.017 0.000 0.822 269 A HN 0.229 nan 8.150 nan 0.000 0.443 270 L N -0.649 120.511 121.223 -0.106 0.000 2.027 270 L HA -0.152 4.187 4.340 -0.002 0.000 0.206 270 L C 2.559 179.338 176.870 -0.152 0.000 1.074 270 L CA 2.601 57.359 54.840 -0.137 0.000 0.745 270 L CB -0.756 41.191 42.059 -0.187 0.000 0.898 270 L HN 0.515 nan 8.230 nan 0.000 0.433 271 Q N -0.185 119.483 119.800 -0.220 0.000 2.084 271 Q HA -0.217 4.122 4.340 -0.002 0.000 0.202 271 Q C 2.159 178.127 176.000 -0.054 0.000 0.978 271 Q CA 1.890 57.591 55.803 -0.169 0.000 0.844 271 Q CB -0.096 28.526 28.738 -0.194 0.000 0.898 271 Q HN 0.459 nan 8.270 nan 0.000 0.426 272 K N -0.589 119.794 120.400 -0.029 0.000 2.148 272 K HA -0.009 4.309 4.320 -0.002 0.000 0.204 272 K C 2.013 178.632 176.600 0.031 0.000 1.050 272 K CA 0.928 57.224 56.287 0.015 0.000 0.942 272 K CB -0.179 32.329 32.500 0.013 0.000 0.724 272 K HN 0.272 nan 8.250 nan 0.000 0.446 273 A N 1.465 124.279 122.820 -0.011 0.000 1.898 273 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 273 A C 2.103 179.719 177.584 0.053 0.000 1.181 273 A CA 1.243 53.279 52.037 -0.002 0.000 0.620 273 A CB -0.553 18.421 19.000 -0.043 0.000 0.819 273 A HN 0.162 nan 8.150 nan 0.000 0.442 274 I N 0.143 120.720 120.570 0.012 0.000 2.286 274 I HA -0.246 3.923 4.170 -0.002 0.000 0.248 274 I C 1.916 178.055 176.117 0.037 0.000 1.115 274 I CA 1.151 62.459 61.300 0.014 0.000 1.392 274 I CB -0.406 37.582 38.000 -0.020 0.000 1.065 274 I HN 0.284 nan 8.210 nan 0.000 0.418 275 N N 0.050 118.778 118.700 0.047 0.000 2.270 275 N HA -0.188 4.550 4.740 -0.002 0.000 0.181 275 N C 1.726 177.279 175.510 0.071 0.000 1.016 275 N CA 0.989 54.069 53.050 0.050 0.000 0.870 275 N CB -0.448 38.068 38.487 0.048 0.000 0.979 275 N HN 0.389 nan 8.380 nan 0.000 0.431 276 Y N 1.703 121.990 120.300 -0.022 0.000 2.145 276 Y HA -0.146 4.403 4.550 -0.002 0.000 0.286 276 Y C 2.281 178.164 175.900 -0.028 0.000 1.145 276 Y CA 1.768 59.853 58.100 -0.025 0.000 1.148 276 Y CB -0.399 38.040 38.460 -0.035 0.000 0.981 276 Y HN 0.069 nan 8.280 nan 0.000 0.507 277 A N 0.501 123.399 122.820 0.130 0.000 1.892 277 A HA -0.293 4.025 4.320 -0.002 0.000 0.218 277 A C 2.285 179.841 177.584 -0.047 0.000 1.188 277 A CA 2.195 54.252 52.037 0.034 0.000 0.631 277 A CB -0.898 18.130 19.000 0.047 0.000 0.822 277 A HN 0.567 nan 8.150 nan 0.000 0.447 278 K N -0.082 120.300 120.400 -0.029 0.000 2.032 278 K HA -0.226 4.093 4.320 -0.002 0.000 0.209 278 K C 2.188 178.742 176.600 -0.076 0.000 1.048 278 K CA 1.963 58.227 56.287 -0.037 0.000 0.927 278 K CB -0.242 32.251 32.500 -0.012 0.000 0.712 278 K HN 0.432 nan 8.250 nan 0.000 0.441 279 K N 0.457 120.788 120.400 -0.115 0.000 2.113 279 K HA -0.144 4.175 4.320 -0.002 0.000 0.208 279 K C 1.120 177.605 176.600 -0.191 0.000 1.047 279 K CA 1.400 57.594 56.287 -0.155 0.000 0.928 279 K CB 0.137 32.513 32.500 -0.207 0.000 0.716 279 K HN 0.025 nan 8.250 nan 0.000 0.446 280 K N 0.908 121.163 120.400 -0.243 0.000 2.476 280 K HA 0.018 4.336 4.320 -0.002 0.000 0.196 280 K C -0.167 176.363 176.600 -0.117 0.000 1.025 280 K CA 0.175 56.339 56.287 -0.205 0.000 1.138 280 K CB 0.592 32.944 32.500 -0.246 0.000 0.860 280 K HN 0.122 nan 8.250 nan 0.000 0.515 281 K N -0.316 120.027 120.400 -0.096 0.000 3.291 281 K HA -0.102 4.217 4.320 -0.002 0.000 0.290 281 K C -0.436 176.136 176.600 -0.047 0.000 1.235 281 K CA 0.386 56.632 56.287 -0.068 0.000 0.848 281 K CB -2.523 29.930 32.500 -0.077 0.000 1.295 281 K HN 0.051 nan 8.250 nan 0.000 0.497 282 S N 0.304 115.979 115.700 -0.042 0.000 2.608 282 S HA 0.677 5.146 4.470 -0.002 0.000 0.291 282 S C 0.638 175.230 174.600 -0.014 0.000 1.146 282 S CA -0.798 57.389 58.200 -0.021 0.000 1.043 282 S CB 1.678 64.870 63.200 -0.013 0.000 1.037 282 S HN 0.213 nan 8.310 nan 0.000 0.520 283 I N 2.082 122.649 120.570 -0.006 0.000 2.377 283 I HA 0.368 4.536 4.170 -0.002 0.000 0.293 283 I C -0.809 175.311 176.117 0.005 0.000 0.987 283 I CA -0.791 60.506 61.300 -0.004 0.000 1.185 283 I CB 1.607 39.599 38.000 -0.012 0.000 1.341 283 I HN 0.202 nan 8.210 nan 0.000 0.455 284 V N 7.268 127.186 119.914 0.007 0.000 2.370 284 V HA 0.300 4.419 4.120 -0.002 0.000 0.279 284 V C 0.006 176.109 176.094 0.015 0.000 1.029 284 V CA -0.574 61.733 62.300 0.011 0.000 0.870 284 V CB 1.633 33.459 31.823 0.005 0.000 0.984 284 V HN 0.398 nan 8.190 nan 0.000 0.451 285 V N 4.446 124.372 119.914 0.020 0.000 2.417 285 V HA 0.861 4.979 4.120 -0.002 0.000 0.291 285 V C 0.291 176.397 176.094 0.021 0.000 1.024 285 V CA -0.412 61.903 62.300 0.024 0.000 0.861 285 V CB 1.428 33.269 31.823 0.030 0.000 0.985 285 V HN 0.964 nan 8.190 nan 0.000 0.436 286 A N 3.741 126.565 122.820 0.006 0.000 2.386 286 A HA 0.946 5.265 4.320 -0.002 0.000 0.311 286 A C -0.078 177.500 177.584 -0.010 0.000 1.068 286 A CA -0.426 51.608 52.037 -0.004 0.000 0.743 286 A CB 1.640 20.621 19.000 -0.031 0.000 1.258 286 A HN 1.293 nan 8.150 nan 0.000 0.429 287 A N 1.058 123.885 122.820 0.012 0.000 2.354 287 A HA 0.680 4.999 4.320 -0.002 0.000 0.269 287 A C 0.745 178.340 177.584 0.019 0.000 1.109 287 A CA 0.264 52.319 52.037 0.031 0.000 0.800 287 A CB 0.098 19.138 19.000 0.066 0.000 1.045 287 A HN 2.204 nan 8.150 nan 0.000 0.489 288 A N 1.819 124.666 122.820 0.046 0.000 2.346 288 A HA 0.587 4.906 4.320 -0.002 0.000 0.252 288 A C 0.999 178.684 177.584 0.169 0.000 1.089 288 A CA 0.206 52.319 52.037 0.128 0.000 0.797 288 A CB -0.242 18.885 19.000 0.212 0.000 1.047 288 A HN 1.713 nan 8.150 nan 0.000 0.494 289 G N -0.470 108.458 108.800 0.214 0.000 2.667 289 G HA2 0.328 4.287 3.960 -0.002 0.000 0.250 289 G HA3 0.328 4.287 3.960 -0.002 0.000 0.250 289 G C 0.118 175.155 174.900 0.228 0.000 1.212 289 G CA -0.481 44.706 45.100 0.145 0.000 0.874 289 G HN 0.707 nan 8.290 nan 0.000 0.561 290 N N 0.154 118.987 118.700 0.221 0.000 2.458 290 N HA 0.103 4.841 4.740 -0.002 0.000 0.274 290 N C -0.426 175.248 175.510 0.273 0.000 1.242 290 N CA -0.104 53.116 53.050 0.283 0.000 0.904 290 N CB 1.072 39.641 38.487 0.138 0.000 1.206 290 N HN 0.459 nan 8.380 nan 0.000 0.510 291 D N -0.357 120.198 120.400 0.259 0.000 2.431 291 D HA 0.111 4.750 4.640 -0.002 0.000 0.213 291 D C 1.132 177.532 176.300 0.167 0.000 1.130 291 D CA 0.000 54.117 54.000 0.194 0.000 0.834 291 D CB 0.866 41.765 40.800 0.165 0.000 0.985 291 D HN 0.337 nan 8.370 nan 0.000 0.504 292 G N 2.017 110.946 108.800 0.216 0.000 2.225 292 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.267 292 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.267 292 G C 0.314 175.327 174.900 0.188 0.000 1.024 292 G CA 0.016 45.249 45.100 0.222 0.000 0.784 292 G HN 0.377 nan 8.290 nan 0.000 0.507 293 I N 0.579 121.174 120.570 0.041 0.000 2.365 293 I HA 0.207 4.376 4.170 -0.002 0.000 0.291 293 I C 0.149 175.899 176.117 -0.611 0.000 1.004 293 I CA -0.767 60.432 61.300 -0.169 0.000 1.311 293 I CB 1.243 39.168 38.000 -0.126 0.000 1.401 293 I HN 0.032 nan 8.210 nan 0.000 0.491 294 D N 6.063 125.969 120.400 -0.824 0.000 2.338 294 D HA 0.032 4.671 4.640 -0.002 0.000 0.255 294 D C 1.078 177.014 176.300 -0.606 0.000 1.237 294 D CA -0.250 53.056 54.000 -1.156 0.000 0.883 294 D CB 1.603 41.948 40.800 -0.758 0.000 1.087 294 D HN 0.408 nan 8.370 nan 0.000 0.485 295 V N 2.308 121.838 119.914 -0.639 0.000 3.078 295 V HA -0.091 4.028 4.120 -0.002 0.000 0.265 295 V C 1.219 177.157 176.094 -0.261 0.000 1.122 295 V CA 0.882 62.913 62.300 -0.447 0.000 1.141 295 V CB -0.486 30.939 31.823 -0.663 0.000 0.735 295 V HN 0.402 nan 8.190 nan 0.000 0.498 296 N N 0.998 119.556 118.700 -0.237 0.000 2.461 296 N HA 0.006 4.745 4.740 -0.002 0.000 0.188 296 N C 0.384 175.832 175.510 -0.104 0.000 1.134 296 N CA 0.685 53.661 53.050 -0.124 0.000 0.878 296 N CB -0.177 38.261 38.487 -0.081 0.000 0.972 296 N HN 0.610 nan 8.380 nan 0.000 0.456 297 D N 0.975 121.293 120.400 -0.137 0.000 2.479 297 D HA 0.137 4.775 4.640 -0.002 0.000 0.218 297 D C 0.724 176.972 176.300 -0.087 0.000 1.131 297 D CA -0.224 53.716 54.000 -0.100 0.000 0.916 297 D CB 0.509 41.243 40.800 -0.109 0.000 1.022 297 D HN -0.050 nan 8.370 nan 0.000 0.515 298 K N 1.540 121.904 120.400 -0.060 0.000 2.209 298 K HA -0.155 4.164 4.320 -0.002 0.000 0.204 298 K C 1.706 178.285 176.600 -0.035 0.000 1.048 298 K CA 1.048 57.310 56.287 -0.043 0.000 0.940 298 K CB 0.338 32.824 32.500 -0.024 0.000 0.729 298 K HN 0.495 nan 8.250 nan 0.000 0.451 299 Q N 0.584 120.362 119.800 -0.036 0.000 2.079 299 Q HA -0.141 4.198 4.340 -0.002 0.000 0.200 299 Q C 2.046 178.017 176.000 -0.048 0.000 0.974 299 Q CA 1.227 57.011 55.803 -0.031 0.000 0.840 299 Q CB -0.014 28.706 28.738 -0.030 0.000 0.898 299 Q HN 0.202 nan 8.270 nan 0.000 0.430 300 K N 0.876 121.235 120.400 -0.068 0.000 2.097 300 K HA -0.088 4.230 4.320 -0.002 0.000 0.205 300 K C 1.982 178.505 176.600 -0.128 0.000 1.050 300 K CA 0.640 56.873 56.287 -0.091 0.000 0.938 300 K CB 0.041 32.482 32.500 -0.097 0.000 0.718 300 K HN 0.129 nan 8.250 nan 0.000 0.442 301 L N 0.900 122.049 121.223 -0.125 0.000 2.046 301 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 301 L C 2.309 179.092 176.870 -0.147 0.000 1.077 301 L CA 1.419 56.166 54.840 -0.156 0.000 0.747 301 L CB -0.273 41.739 42.059 -0.078 0.000 0.896 301 L HN 0.159 nan 8.230 nan 0.000 0.432 302 K N -0.317 120.045 120.400 -0.063 0.000 2.152 302 K HA -0.220 4.099 4.320 -0.002 0.000 0.206 302 K C 1.948 178.536 176.600 -0.021 0.000 1.048 302 K CA 1.091 57.383 56.287 0.008 0.000 0.933 302 K CB -0.232 32.315 32.500 0.078 0.000 0.721 302 K HN 0.095 nan 8.250 nan 0.000 0.447 303 L N 1.427 122.608 121.223 -0.070 0.000 2.265 303 L HA -0.157 4.181 4.340 -0.002 0.000 0.215 303 L C 1.917 178.712 176.870 -0.123 0.000 1.117 303 L CA 1.556 56.349 54.840 -0.078 0.000 0.782 303 L CB -0.218 41.793 42.059 -0.081 0.000 0.914 303 L HN 0.139 nan 8.230 nan 0.000 0.441 304 Q N -0.512 119.152 119.800 -0.227 0.000 2.369 304 Q HA -0.017 4.322 4.340 -0.002 0.000 0.206 304 Q C 1.248 177.147 176.000 -0.169 0.000 0.963 304 Q CA 0.760 56.366 55.803 -0.329 0.000 0.894 304 Q CB 0.084 28.302 28.738 -0.866 0.000 0.965 304 Q HN 0.428 nan 8.270 nan 0.000 0.475 305 R N 0.083 120.534 120.500 -0.082 0.000 2.535 305 R HA 0.096 4.435 4.340 -0.002 0.000 0.323 305 R C -0.146 176.183 176.300 0.049 0.000 0.979 305 R CA -0.141 55.960 56.100 0.002 0.000 1.120 305 R CB 0.302 30.613 30.300 0.018 0.000 1.306 305 R HN 0.302 nan 8.270 nan 0.000 0.540 306 E N 0.792 121.006 120.200 0.023 0.000 2.328 306 E HA -0.283 4.066 4.350 -0.002 0.000 0.233 306 E C -1.255 175.389 176.600 0.073 0.000 1.219 306 E CA 0.261 56.677 56.400 0.026 0.000 0.717 306 E CB -1.013 28.691 29.700 0.008 0.000 1.210 306 E HN 0.262 nan 8.360 nan 0.000 0.381 307 Y N 0.607 120.883 120.300 -0.040 0.000 2.336 307 Y HA 0.160 4.709 4.550 -0.002 0.000 0.335 307 Y C 0.856 176.738 175.900 -0.030 0.000 1.046 307 Y CA 0.015 58.096 58.100 -0.030 0.000 1.198 307 Y CB 0.983 39.425 38.460 -0.030 0.000 1.182 307 Y HN 0.095 nan 8.280 nan 0.000 0.502 308 Q N 4.518 124.015 119.800 -0.505 0.000 2.194 308 Q HA 0.258 4.597 4.340 -0.002 0.000 0.214 308 Q C 0.684 176.333 176.000 -0.585 0.000 0.838 308 Q CA 0.256 55.817 55.803 -0.403 0.000 0.972 308 Q CB 0.962 29.564 28.738 -0.226 0.000 1.131 308 Q HN 0.913 nan 8.270 nan 0.000 0.498 309 G N 0.949 108.972 108.800 -1.295 0.000 2.563 309 G HA2 0.109 4.068 3.960 -0.002 0.000 0.283 309 G HA3 0.109 4.068 3.960 -0.002 0.000 0.283 309 G C 0.649 175.366 174.900 -0.306 0.000 1.309 309 G CA -0.365 44.229 45.100 -0.843 0.000 1.022 309 G HN 0.077 nan 8.290 nan 0.000 0.501 310 N N -0.225 118.453 118.700 -0.036 0.000 2.446 310 N HA 0.038 4.777 4.740 -0.002 0.000 0.179 310 N C 1.531 177.122 175.510 0.136 0.000 1.054 310 N CA 0.629 53.706 53.050 0.044 0.000 0.905 310 N CB -0.017 38.480 38.487 0.018 0.000 0.973 310 N HN 0.501 nan 8.380 nan 0.000 0.448 311 G N 0.109 109.084 108.800 0.291 0.000 2.481 311 G HA2 0.272 4.231 3.960 -0.002 0.000 0.251 311 G HA3 0.272 4.231 3.960 -0.002 0.000 0.251 311 G C -0.180 174.797 174.900 0.129 0.000 1.492 311 G CA -0.210 44.982 45.100 0.153 0.000 1.060 311 G HN 0.099 nan 8.290 nan 0.000 0.553 312 E N -2.303 117.854 120.200 -0.072 0.000 2.416 312 E HA 0.497 4.846 4.350 -0.002 0.000 0.273 312 E C -1.416 175.063 176.600 -0.203 0.000 0.935 312 E CA -0.788 55.562 56.400 -0.084 0.000 0.784 312 E CB 2.735 32.397 29.700 -0.063 0.000 1.301 312 E HN 0.165 nan 8.360 nan 0.000 0.454 313 V N 1.712 121.554 119.914 -0.120 0.000 2.483 313 V HA 0.407 4.525 4.120 -0.002 0.000 0.295 313 V C -0.433 175.668 176.094 0.010 0.000 1.035 313 V CA -0.538 61.707 62.300 -0.091 0.000 0.896 313 V CB 1.469 33.250 31.823 -0.070 0.000 0.986 313 V HN 0.510 nan 8.190 nan 0.000 0.447 314 K N 2.080 122.524 120.400 0.073 0.000 2.427 314 K HA 0.398 4.717 4.320 -0.002 0.000 0.252 314 K C -1.351 175.356 176.600 0.178 0.000 0.931 314 K CA -0.878 55.489 56.287 0.133 0.000 0.793 314 K CB 2.307 34.892 32.500 0.141 0.000 1.211 314 K HN 0.696 nan 8.250 nan 0.000 0.426 315 D N 2.799 123.298 120.400 0.166 0.000 2.336 315 D HA 0.202 4.841 4.640 -0.002 0.000 0.249 315 D C -0.833 175.488 176.300 0.035 0.000 1.213 315 D CA -0.307 53.694 54.000 0.001 0.000 0.870 315 D CB 0.686 41.517 40.800 0.052 0.000 1.076 315 D HN 0.269 nan 8.370 nan 0.000 0.483 316 V N 2.411 122.297 119.914 -0.047 0.000 2.823 316 V HA 0.670 4.788 4.120 -0.002 0.000 0.312 316 V C -2.179 173.863 176.094 -0.088 0.000 1.072 316 V CA -1.755 60.517 62.300 -0.047 0.000 0.937 316 V CB 2.190 33.977 31.823 -0.060 0.000 1.013 316 V HN 0.313 nan 8.190 nan 0.000 0.430 317 P HA 0.140 nan 4.420 nan 0.000 0.249 317 P C 1.286 178.551 177.300 -0.059 0.000 1.229 317 P CA 0.984 64.033 63.100 -0.084 0.000 0.788 317 P CB 0.504 32.155 31.700 -0.080 0.000 1.072 318 A N 1.802 124.593 122.820 -0.049 0.000 1.927 318 A HA -0.211 4.108 4.320 -0.002 0.000 0.220 318 A C 2.234 179.752 177.584 -0.111 0.000 1.185 318 A CA 2.570 54.540 52.037 -0.112 0.000 0.639 318 A CB -1.487 17.461 19.000 -0.087 0.000 0.820 318 A HN 0.416 nan 8.150 nan 0.000 0.451 319 S N -1.521 114.232 115.700 0.087 0.000 2.605 319 S HA 0.403 4.872 4.470 -0.002 0.000 0.217 319 S C 0.669 175.335 174.600 0.109 0.000 0.958 319 S CA -0.281 58.025 58.200 0.177 0.000 0.919 319 S CB -0.416 62.961 63.200 0.296 0.000 0.780 319 S HN 0.463 nan 8.310 nan 0.000 0.507 320 M N 1.970 121.589 119.600 0.032 0.000 2.159 320 M HA 0.305 4.784 4.480 -0.002 0.000 0.293 320 M C -0.358 175.958 176.300 0.026 0.000 1.186 320 M CA -0.490 54.816 55.300 0.009 0.000 1.073 320 M CB 0.291 32.832 32.600 -0.099 0.000 1.419 320 M HN 0.062 nan 8.290 nan 0.000 0.490 321 D N 1.598 122.018 120.400 0.033 0.000 2.345 321 D HA 0.109 4.748 4.640 -0.002 0.000 0.247 321 D C -0.135 176.182 176.300 0.030 0.000 1.108 321 D CA 0.423 54.450 54.000 0.045 0.000 0.894 321 D CB 0.344 41.177 40.800 0.055 0.000 1.203 321 D HN 0.503 nan 8.370 nan 0.000 0.430 322 N N 0.067 118.794 118.700 0.044 0.000 2.783 322 N HA -0.144 4.595 4.740 -0.002 0.000 0.247 322 N C -1.254 174.275 175.510 0.032 0.000 1.089 322 N CA 0.352 53.427 53.050 0.042 0.000 0.690 322 N CB -1.128 37.377 38.487 0.031 0.000 0.991 322 N HN 0.128 nan 8.380 nan 0.000 0.552 323 V N 0.385 120.321 119.914 0.036 0.000 2.709 323 V HA 0.374 4.493 4.120 -0.002 0.000 0.308 323 V C 0.401 176.525 176.094 0.050 0.000 1.062 323 V CA -0.870 61.443 62.300 0.022 0.000 0.901 323 V CB 2.630 34.445 31.823 -0.014 0.000 1.003 323 V HN -0.045 nan 8.190 nan 0.000 0.425 324 V N 3.799 123.749 119.914 0.059 0.000 2.356 324 V HA 0.210 4.329 4.120 -0.002 0.000 0.258 324 V C 0.564 176.683 176.094 0.040 0.000 1.065 324 V CA -0.028 62.341 62.300 0.115 0.000 0.935 324 V CB 0.820 32.706 31.823 0.106 0.000 1.061 324 V HN 0.966 nan 8.190 nan 0.000 0.484 325 T N 5.243 119.787 114.554 -0.016 0.000 2.749 325 T HA 0.412 4.761 4.350 -0.002 0.000 0.295 325 T C -0.032 174.612 174.700 -0.093 0.000 0.936 325 T CA -0.206 61.810 62.100 -0.140 0.000 1.060 325 T CB 1.134 69.781 68.868 -0.369 0.000 0.904 325 T HN 0.328 nan 8.240 nan 0.000 0.500 326 V N 3.629 123.512 119.914 -0.052 0.000 2.357 326 V HA 0.639 4.758 4.120 -0.002 0.000 0.284 326 V C 0.901 177.007 176.094 0.019 0.000 1.018 326 V CA -0.804 61.497 62.300 0.003 0.000 0.841 326 V CB 1.415 33.260 31.823 0.036 0.000 0.991 326 V HN 0.998 nan 8.190 nan 0.000 0.437 327 G N 2.658 111.471 108.800 0.021 0.000 2.547 327 G HA2 0.526 4.485 3.960 -0.002 0.000 0.291 327 G HA3 0.526 4.485 3.960 -0.002 0.000 0.291 327 G C -0.379 174.549 174.900 0.046 0.000 1.211 327 G CA -0.361 44.766 45.100 0.044 0.000 0.950 327 G HN 0.718 nan 8.290 nan 0.000 0.504 328 S N -1.112 114.609 115.700 0.036 0.000 2.482 328 S HA 0.717 5.186 4.470 -0.002 0.000 0.303 328 S C 0.150 174.718 174.600 -0.053 0.000 1.091 328 S CA -0.375 57.854 58.200 0.048 0.000 1.057 328 S CB 1.196 64.504 63.200 0.180 0.000 1.031 328 S HN 1.039 nan 8.310 nan 0.000 0.485 329 T N 1.340 115.908 114.554 0.023 0.000 2.950 329 T HA 0.658 5.007 4.350 -0.002 0.000 0.288 329 T C -0.438 174.318 174.700 0.092 0.000 1.035 329 T CA -0.834 61.287 62.100 0.033 0.000 1.028 329 T CB 1.173 70.114 68.868 0.122 0.000 1.109 329 T HN 0.674 nan 8.240 nan 0.000 0.514 330 D N -0.059 120.374 120.400 0.055 0.000 2.539 330 D HA 0.125 4.764 4.640 -0.002 0.000 0.276 330 D C 1.432 177.782 176.300 0.084 0.000 1.206 330 D CA -0.745 53.296 54.000 0.069 0.000 1.081 330 D CB 0.378 41.132 40.800 -0.077 0.000 1.142 330 D HN 0.533 nan 8.370 nan 0.000 0.595 331 Q N -0.337 119.320 119.800 -0.239 0.000 2.488 331 Q HA -0.114 4.224 4.340 -0.002 0.000 0.211 331 Q C 0.391 176.287 176.000 -0.175 0.000 0.967 331 Q CA 1.150 56.645 55.803 -0.514 0.000 0.926 331 Q CB -0.302 27.694 28.738 -1.237 0.000 0.992 331 Q HN 0.556 nan 8.270 nan 0.000 0.506 332 K N 0.313 120.651 120.400 -0.103 0.000 2.399 332 K HA 0.223 4.541 4.320 -0.002 0.000 0.204 332 K C -0.101 176.498 176.600 -0.001 0.000 1.023 332 K CA 0.249 56.505 56.287 -0.051 0.000 1.127 332 K CB 0.571 33.030 32.500 -0.068 0.000 0.856 332 K HN 0.046 nan 8.250 nan 0.000 0.514 333 S N 1.082 116.809 115.700 0.044 0.000 3.490 333 S HA -0.111 4.358 4.470 -0.002 0.000 0.301 333 S C -0.342 174.327 174.600 0.114 0.000 1.233 333 S CA 0.540 58.789 58.200 0.082 0.000 0.914 333 S CB -1.097 62.136 63.200 0.054 0.000 1.047 333 S HN 0.446 nan 8.310 nan 0.000 0.602 334 N N 0.718 119.471 118.700 0.088 0.000 2.456 334 N HA 0.531 5.270 4.740 -0.002 0.000 0.296 334 N C -0.261 175.285 175.510 0.060 0.000 1.102 334 N CA -0.730 52.402 53.050 0.136 0.000 0.924 334 N CB 0.740 39.245 38.487 0.031 0.000 1.186 334 N HN 0.257 nan 8.380 nan 0.000 0.492 335 L N 1.324 122.533 121.223 -0.024 0.000 2.540 335 L HA 0.004 4.343 4.340 -0.002 0.000 0.276 335 L C 0.126 176.817 176.870 -0.298 0.000 1.212 335 L CA 0.529 55.172 54.840 -0.330 0.000 0.893 335 L CB -0.080 41.584 42.059 -0.658 0.000 1.138 335 L HN 0.453 nan 8.230 nan 0.000 0.491 336 S N 4.188 119.660 115.700 -0.379 0.000 2.552 336 S HA -0.006 4.463 4.470 -0.002 0.000 0.289 336 S C 1.231 175.480 174.600 -0.584 0.000 1.304 336 S CA -0.037 57.790 58.200 -0.621 0.000 1.063 336 S CB 0.597 63.063 63.200 -1.224 0.000 0.848 336 S HN 0.763 nan 8.310 nan 0.000 0.499 337 E N 3.369 123.316 120.200 -0.421 0.000 2.267 337 E HA -0.231 4.118 4.350 -0.002 0.000 0.197 337 E C 1.196 177.752 176.600 -0.073 0.000 0.998 337 E CA 1.376 57.664 56.400 -0.186 0.000 0.830 337 E CB -0.490 29.174 29.700 -0.059 0.000 0.751 337 E HN 0.861 nan 8.360 nan 0.000 0.491 338 F N 0.513 120.512 119.950 0.081 0.000 2.754 338 F HA 0.363 4.889 4.527 -0.002 0.000 0.297 338 F C 1.231 177.106 175.800 0.125 0.000 1.122 338 F CA -0.356 57.712 58.000 0.114 0.000 1.400 338 F CB -0.160 38.931 39.000 0.152 0.000 1.117 338 F HN -0.168 nan 8.300 nan 0.000 0.587 339 S N 1.995 117.698 115.700 0.005 0.000 2.516 339 S HA 0.111 4.580 4.470 -0.002 0.000 0.282 339 S C 0.160 174.919 174.600 0.265 0.000 1.286 339 S CA -0.634 57.662 58.200 0.161 0.000 1.066 339 S CB -0.267 62.914 63.200 -0.031 0.000 0.884 339 S HN 0.288 nan 8.310 nan 0.000 0.491 340 N N 3.057 121.931 118.700 0.289 0.000 2.415 340 N HA 0.499 5.238 4.740 -0.002 0.000 0.248 340 N C -0.313 175.402 175.510 0.343 0.000 1.271 340 N CA 0.151 53.334 53.050 0.222 0.000 0.913 340 N CB 0.202 38.776 38.487 0.144 0.000 1.129 340 N HN 0.644 nan 8.380 nan 0.000 0.444 341 F N -2.758 117.172 119.950 -0.033 0.000 2.923 341 F HA 0.861 5.386 4.527 -0.002 0.000 0.323 341 F C 0.051 175.793 175.800 -0.098 0.000 1.189 341 F CA -0.946 57.072 58.000 0.030 0.000 0.930 341 F CB 1.077 40.046 39.000 -0.051 0.000 1.414 341 F HN 0.588 nan 8.300 nan 0.000 0.496 342 G N 0.965 109.865 108.800 0.166 0.000 2.329 342 G HA2 0.358 4.317 3.960 -0.002 0.000 0.308 342 G HA3 0.358 4.317 3.960 -0.002 0.000 0.308 342 G C -1.717 173.294 174.900 0.186 0.000 1.587 342 G CA -1.232 43.887 45.100 0.032 0.000 0.978 342 G HN 0.654 nan 8.290 nan 0.000 0.685 343 M N 1.564 121.258 119.600 0.157 0.000 2.249 343 M HA 0.150 4.629 4.480 -0.002 0.000 0.340 343 M C 0.985 177.396 176.300 0.185 0.000 1.166 343 M CA 0.382 55.797 55.300 0.192 0.000 1.115 343 M CB -0.180 32.502 32.600 0.137 0.000 1.606 343 M HN 0.801 nan 8.290 nan 0.000 0.448 344 N N 1.686 120.515 118.700 0.215 0.000 2.725 344 N HA -0.276 4.462 4.740 -0.002 0.000 0.249 344 N C -0.368 175.275 175.510 0.222 0.000 1.103 344 N CA 1.311 54.471 53.050 0.183 0.000 0.707 344 N CB -1.675 36.888 38.487 0.127 0.000 1.043 344 N HN 0.859 nan 8.380 nan 0.000 0.553 345 Y N -0.688 119.651 120.300 0.066 0.000 3.312 345 Y HA 0.185 4.734 4.550 -0.002 0.000 0.180 345 Y C 0.366 176.277 175.900 0.018 0.000 0.891 345 Y CA 0.584 58.706 58.100 0.038 0.000 1.762 345 Y CB 0.048 38.518 38.460 0.018 0.000 1.441 345 Y HN -0.051 nan 8.280 nan 0.000 0.362 346 T N 3.530 118.155 114.554 0.118 0.000 2.853 346 T HA 0.062 4.411 4.350 -0.002 0.000 0.298 346 T C -0.055 174.525 174.700 -0.200 0.000 0.978 346 T CA 0.479 62.535 62.100 -0.073 0.000 1.152 346 T CB 0.622 69.495 68.868 0.008 0.000 0.914 346 T HN 0.371 nan 8.240 nan 0.000 0.539 347 D N 1.485 121.771 120.400 -0.189 0.000 2.394 347 D HA 0.311 4.949 4.640 -0.002 0.000 0.226 347 D C 0.593 176.768 176.300 -0.209 0.000 0.990 347 D CA 0.374 54.230 54.000 -0.239 0.000 0.902 347 D CB 0.873 41.630 40.800 -0.072 0.000 1.038 347 D HN 0.456 nan 8.370 nan 0.000 0.499 348 I N -0.710 119.818 120.570 -0.071 0.000 3.021 348 I HA 0.476 4.645 4.170 -0.002 0.000 0.305 348 I C -2.124 174.009 176.117 0.027 0.000 1.434 348 I CA -0.756 60.558 61.300 0.023 0.000 0.969 348 I CB 2.070 40.169 38.000 0.166 0.000 1.328 348 I HN -0.124 nan 8.210 nan 0.000 0.486 349 A N 3.765 126.622 122.820 0.061 0.000 2.475 349 A HA 1.006 5.325 4.320 -0.002 0.000 0.301 349 A C -1.454 176.181 177.584 0.085 0.000 1.059 349 A CA -0.040 52.034 52.037 0.062 0.000 0.710 349 A CB 1.789 20.823 19.000 0.056 0.000 1.288 349 A HN 1.190 nan 8.150 nan 0.000 0.408 350 A N 1.475 124.341 122.820 0.076 0.000 2.515 350 A HA 0.919 5.238 4.320 -0.002 0.000 0.296 350 A C -3.157 174.475 177.584 0.080 0.000 1.094 350 A CA -1.872 50.210 52.037 0.074 0.000 0.718 350 A CB 1.243 20.276 19.000 0.056 0.000 1.307 350 A HN 0.478 nan 8.150 nan 0.000 0.408 351 P HA 0.241 nan 4.420 nan 0.000 0.266 351 P C 0.666 178.006 177.300 0.066 0.000 1.215 351 P CA 0.761 63.925 63.100 0.106 0.000 0.763 351 P CB 0.864 32.599 31.700 0.059 0.000 0.806 352 G N 2.041 110.939 108.800 0.162 0.000 2.958 352 G HA2 0.507 4.465 3.960 -0.002 0.000 0.225 352 G HA3 0.507 4.465 3.960 -0.002 0.000 0.225 352 G C 0.459 175.551 174.900 0.320 0.000 1.036 352 G CA 0.351 45.573 45.100 0.202 0.000 0.880 352 G HN 0.863 nan 8.290 nan 0.000 0.557 353 G N -0.863 108.163 108.800 0.377 0.000 2.466 353 G HA2 0.388 4.346 3.960 -0.002 0.000 0.316 353 G HA3 0.388 4.346 3.960 -0.002 0.000 0.316 353 G C -0.562 174.472 174.900 0.224 0.000 1.270 353 G CA 0.283 45.617 45.100 0.389 0.000 0.982 353 G HN 1.428 nan 8.290 nan 0.000 0.506 354 S N -2.224 113.532 115.700 0.093 0.000 2.587 354 S HA 0.752 5.221 4.470 -0.002 0.000 0.269 354 S C -1.098 173.399 174.600 -0.172 0.000 1.154 354 S CA -0.022 58.188 58.200 0.018 0.000 0.824 354 S CB 1.137 64.302 63.200 -0.058 0.000 1.118 354 S HN 1.263 nan 8.310 nan 0.000 0.462 355 F N 1.563 121.648 119.950 0.224 0.000 2.724 355 F HA 0.466 4.992 4.527 -0.002 0.000 0.310 355 F C 1.837 177.628 175.800 -0.015 0.000 1.107 355 F CA 0.179 58.228 58.000 0.081 0.000 1.218 355 F CB 0.123 39.118 39.000 -0.009 0.000 1.042 355 F HN 0.690 nan 8.300 nan 0.000 0.540 356 A N -0.456 122.419 122.820 0.091 0.000 1.940 356 A HA -0.220 4.099 4.320 -0.002 0.000 0.219 356 A C 1.764 179.343 177.584 -0.009 0.000 1.176 356 A CA 1.864 53.881 52.037 -0.033 0.000 0.631 356 A CB -0.912 17.994 19.000 -0.157 0.000 0.814 356 A HN 0.386 nan 8.150 nan 0.000 0.446 357 Y N -0.854 119.522 120.300 0.127 0.000 2.242 357 Y HA -0.097 4.452 4.550 -0.002 0.000 0.291 357 Y C 2.211 178.190 175.900 0.131 0.000 1.137 357 Y CA 0.912 59.120 58.100 0.179 0.000 1.181 357 Y CB -0.750 37.967 38.460 0.428 0.000 0.989 357 Y HN 0.339 nan 8.280 nan 0.000 0.527 358 L N 0.730 122.011 121.223 0.096 0.000 2.012 358 L HA -0.238 4.101 4.340 -0.002 0.000 0.210 358 L C 1.727 178.501 176.870 -0.160 0.000 1.073 358 L CA 1.962 56.571 54.840 -0.384 0.000 0.748 358 L CB -0.958 40.471 42.059 -1.050 0.000 0.891 358 L HN 0.133 nan 8.230 nan 0.000 0.431 359 N N -0.587 118.039 118.700 -0.123 0.000 2.396 359 N HA -0.185 4.554 4.740 -0.002 0.000 0.180 359 N C 1.742 177.166 175.510 -0.143 0.000 1.028 359 N CA 1.219 54.198 53.050 -0.118 0.000 0.893 359 N CB -0.115 38.320 38.487 -0.087 0.000 0.967 359 N HN 0.664 nan 8.380 nan 0.000 0.440 360 Q N -0.647 119.028 119.800 -0.208 0.000 2.123 360 Q HA 0.031 4.369 4.340 -0.002 0.000 0.196 360 Q C 0.727 176.433 176.000 -0.491 0.000 0.958 360 Q CA 1.065 56.608 55.803 -0.433 0.000 0.841 360 Q CB 0.119 28.423 28.738 -0.723 0.000 0.915 360 Q HN 0.190 nan 8.270 nan 0.000 0.455 361 F N -0.433 119.481 119.950 -0.060 0.000 2.717 361 F HA 0.405 4.931 4.527 -0.002 0.000 0.297 361 F C 0.934 176.730 175.800 -0.007 0.000 1.113 361 F CA 0.633 58.593 58.000 -0.066 0.000 1.319 361 F CB 0.924 39.813 39.000 -0.186 0.000 1.097 361 F HN 0.203 nan 8.300 nan 0.000 0.595 362 G N 0.349 109.236 108.800 0.145 0.000 2.699 362 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.686 362 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.686 362 G C 0.378 175.390 174.900 0.187 0.000 1.301 362 G CA -0.463 44.701 45.100 0.106 0.000 0.816 362 G HN 0.034 nan 8.290 nan 0.000 0.595 363 V N 0.269 120.271 119.914 0.147 0.000 2.427 363 V HA -0.069 4.050 4.120 -0.002 0.000 0.248 363 V C 2.494 178.767 176.094 0.298 0.000 1.051 363 V CA 3.238 65.696 62.300 0.263 0.000 1.048 363 V CB -0.479 31.448 31.823 0.173 0.000 0.666 363 V HN 0.982 nan 8.190 nan 0.000 0.456 364 D N -0.062 120.453 120.400 0.192 0.000 2.087 364 D HA -0.250 4.389 4.640 -0.002 0.000 0.192 364 D C 2.240 178.642 176.300 0.169 0.000 0.993 364 D CA 2.065 56.157 54.000 0.153 0.000 0.828 364 D CB -0.234 40.628 40.800 0.103 0.000 0.968 364 D HN 0.404 nan 8.370 nan 0.000 0.448 365 K N -1.134 119.377 120.400 0.186 0.000 2.057 365 K HA -0.117 4.202 4.320 -0.002 0.000 0.207 365 K C 2.051 178.825 176.600 0.290 0.000 1.049 365 K CA 1.122 57.513 56.287 0.174 0.000 0.931 365 K CB -0.364 32.214 32.500 0.131 0.000 0.714 365 K HN 0.254 nan 8.250 nan 0.000 0.440 366 W N 1.173 122.566 121.300 0.155 0.000 2.317 366 W HA -0.230 4.429 4.660 -0.002 0.000 0.318 366 W C 1.776 178.397 176.519 0.170 0.000 1.227 366 W CA 1.813 59.284 57.345 0.210 0.000 1.269 366 W CB -0.163 29.410 29.460 0.188 0.000 1.155 366 W HN -0.004 nan 8.180 nan 0.000 0.484 367 M N -0.093 119.584 119.600 0.127 0.000 2.236 367 M HA -0.113 4.366 4.480 -0.002 0.000 0.266 367 M C 1.100 177.380 176.300 -0.034 0.000 1.070 367 M CA 1.236 56.464 55.300 -0.119 0.000 1.137 367 M CB -0.462 32.151 32.600 0.022 0.000 1.378 367 M HN -0.060 nan 8.290 nan 0.000 0.426 368 N N 0.083 118.801 118.700 0.030 0.000 2.280 368 N HA 0.040 4.779 4.740 -0.002 0.000 0.192 368 N C 0.067 175.554 175.510 -0.040 0.000 1.109 368 N CA 0.503 53.556 53.050 0.005 0.000 0.855 368 N CB 0.398 38.898 38.487 0.023 0.000 0.974 368 N HN 0.441 nan 8.380 nan 0.000 0.482 369 E N -0.464 119.707 120.200 -0.048 0.000 2.651 369 E HA 0.232 4.580 4.350 -0.002 0.000 0.208 369 E C 0.410 176.782 176.600 -0.380 0.000 0.997 369 E CA -0.280 56.021 56.400 -0.164 0.000 1.020 369 E CB 0.618 30.263 29.700 -0.093 0.000 1.052 369 E HN 0.232 nan 8.360 nan 0.000 0.465 370 G N 0.895 109.538 108.800 -0.262 0.000 2.184 370 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.264 370 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.264 370 G C 0.584 175.297 174.900 -0.313 0.000 0.975 370 G CA 0.565 45.495 45.100 -0.283 0.000 0.642 370 G HN 0.363 nan 8.290 nan 0.000 0.536 371 Y N -0.382 119.756 120.300 -0.270 0.000 2.242 371 Y HA 0.092 4.641 4.550 -0.002 0.000 0.291 371 Y C 3.012 178.742 175.900 -0.284 0.000 1.137 371 Y CA 1.922 59.840 58.100 -0.304 0.000 1.181 371 Y CB -0.403 37.932 38.460 -0.208 0.000 0.989 371 Y HN 0.395 nan 8.280 nan 0.000 0.527 372 M N -0.261 118.923 119.600 -0.693 0.000 2.149 372 M HA -0.285 4.193 4.480 -0.002 0.000 0.261 372 M C 1.531 177.432 176.300 -0.665 0.000 1.064 372 M CA 2.069 56.715 55.300 -1.092 0.000 1.102 372 M CB -0.276 31.191 32.600 -1.888 0.000 1.369 372 M HN 0.356 nan 8.290 nan 0.000 0.408 373 H N -0.057 118.670 119.070 -0.573 0.000 2.491 373 H HA -0.035 4.520 4.556 -0.002 0.000 0.290 373 H C 1.708 177.036 175.328 0.000 0.000 1.050 373 H CA 1.424 57.220 56.048 -0.421 0.000 1.309 373 H CB -0.082 29.475 29.762 -0.341 0.000 1.392 373 H HN 0.455 nan 8.280 nan 0.000 0.554 374 K N 0.048 120.460 120.400 0.020 0.000 2.211 374 K HA -0.032 4.286 4.320 -0.002 0.000 0.201 374 K C 1.532 177.933 176.600 -0.330 0.000 1.052 374 K CA 1.208 57.416 56.287 -0.133 0.000 0.973 374 K CB 0.424 32.901 32.500 -0.038 0.000 0.766 374 K HN 0.557 nan 8.250 nan 0.000 0.466 375 E N -0.201 120.048 120.200 0.083 0.000 2.511 375 E HA 0.104 4.453 4.350 -0.002 0.000 0.209 375 E C 0.023 176.869 176.600 0.411 0.000 0.986 375 E CA -0.196 56.282 56.400 0.130 0.000 0.974 375 E CB 0.270 30.111 29.700 0.235 0.000 1.030 375 E HN 0.128 nan 8.360 nan 0.000 0.490 376 N N 0.718 119.721 118.700 0.506 0.000 2.483 376 N HA 0.305 5.043 4.740 -0.002 0.000 0.285 376 N C -0.816 175.051 175.510 0.595 0.000 1.210 376 N CA -0.854 52.490 53.050 0.490 0.000 0.931 376 N CB 1.355 40.090 38.487 0.414 0.000 1.220 376 N HN -0.030 nan 8.380 nan 0.000 0.542 377 I N 2.344 123.085 120.570 0.285 0.000 2.315 377 I HA 0.182 4.350 4.170 -0.002 0.000 0.291 377 I C -0.121 175.922 176.117 -0.123 0.000 1.006 377 I CA -0.493 60.797 61.300 -0.016 0.000 1.265 377 I CB 0.599 38.546 38.000 -0.090 0.000 1.387 377 I HN 0.381 nan 8.210 nan 0.000 0.475 378 L N 7.081 128.101 121.223 -0.339 0.000 2.361 378 L HA 0.417 4.756 4.340 -0.002 0.000 0.278 378 L C 0.230 176.915 176.870 -0.309 0.000 1.113 378 L CA 1.042 55.515 54.840 -0.611 0.000 0.849 378 L CB 0.760 42.422 42.059 -0.662 0.000 1.155 378 L HN 0.781 nan 8.230 nan 0.000 0.452 379 T N 1.977 116.409 114.554 -0.203 0.000 2.787 379 T HA 0.533 4.882 4.350 -0.002 0.000 0.297 379 T C -0.737 173.969 174.700 0.010 0.000 1.221 379 T CA -0.031 62.011 62.100 -0.098 0.000 1.006 379 T CB 1.120 69.910 68.868 -0.131 0.000 1.328 379 T HN 0.743 nan 8.240 nan 0.000 0.509 380 T N 1.083 115.595 114.554 -0.069 0.000 2.901 380 T HA 0.681 5.030 4.350 -0.002 0.000 0.301 380 T C 0.102 174.693 174.700 -0.183 0.000 1.012 380 T CA -0.587 61.377 62.100 -0.227 0.000 1.135 380 T CB 0.729 69.240 68.868 -0.595 0.000 0.936 380 T HN 0.831 nan 8.240 nan 0.000 0.539 381 A N 2.871 125.618 122.820 -0.122 0.000 2.356 381 A HA 0.578 4.897 4.320 -0.002 0.000 0.323 381 A C 1.123 178.713 177.584 0.009 0.000 1.119 381 A CA -1.060 50.947 52.037 -0.051 0.000 0.790 381 A CB 0.871 19.850 19.000 -0.036 0.000 1.273 381 A HN 0.883 nan 8.150 nan 0.000 0.452 382 N N 0.781 119.480 118.700 -0.002 0.000 2.575 382 N HA -0.124 4.615 4.740 -0.002 0.000 0.192 382 N C 0.134 175.640 175.510 -0.007 0.000 1.200 382 N CA 0.944 54.000 53.050 0.010 0.000 0.897 382 N CB -0.331 38.157 38.487 0.001 0.000 0.990 382 N HN 0.623 nan 8.380 nan 0.000 0.449 383 N N -1.040 117.645 118.700 -0.025 0.000 2.280 383 N HA 0.162 4.901 4.740 -0.002 0.000 0.192 383 N C 1.089 176.531 175.510 -0.113 0.000 1.109 383 N CA 0.338 53.356 53.050 -0.053 0.000 0.855 383 N CB -0.129 38.334 38.487 -0.041 0.000 0.974 383 N HN 0.231 nan 8.380 nan 0.000 0.482 384 G N -0.404 108.307 108.800 -0.148 0.000 2.176 384 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.253 384 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.253 384 G C 0.372 174.886 174.900 -0.644 0.000 0.979 384 G CA 0.405 45.241 45.100 -0.440 0.000 0.641 384 G HN 0.501 nan 8.290 nan 0.000 0.530 385 R N -1.634 118.633 120.500 -0.389 0.000 3.322 385 R HA 0.743 5.081 4.340 -0.002 0.000 0.189 385 R C -0.450 175.395 176.300 -0.758 0.000 1.510 385 R CA -0.678 55.097 56.100 -0.541 0.000 0.827 385 R CB 0.504 30.698 30.300 -0.175 0.000 1.856 385 R HN 0.184 nan 8.270 nan 0.000 0.497 386 Y N -0.379 119.960 120.300 0.065 0.000 2.602 386 Y HA 0.659 5.207 4.550 -0.002 0.000 0.342 386 Y C -0.334 175.550 175.900 -0.027 0.000 1.029 386 Y CA -0.922 57.178 58.100 -0.001 0.000 1.080 386 Y CB 1.793 40.223 38.460 -0.051 0.000 1.284 386 Y HN 0.305 nan 8.280 nan 0.000 0.485 387 I N 0.259 120.864 120.570 0.058 0.000 2.913 387 I HA 0.425 4.593 4.170 -0.002 0.000 0.302 387 I C -1.980 174.101 176.117 -0.060 0.000 1.246 387 I CA -0.950 60.374 61.300 0.040 0.000 1.010 387 I CB 2.128 40.158 38.000 0.050 0.000 1.259 387 I HN 0.581 nan 8.210 nan 0.000 0.434 388 Y N 5.475 125.807 120.300 0.053 0.000 2.328 388 Y HA 0.539 5.087 4.550 -0.002 0.000 0.337 388 Y C 0.063 176.031 175.900 0.114 0.000 1.008 388 Y CA -0.142 57.986 58.100 0.048 0.000 1.129 388 Y CB 1.237 39.677 38.460 -0.034 0.000 1.185 388 Y HN 0.422 nan 8.280 nan 0.000 0.476 389 Q N 1.677 121.616 119.800 0.232 0.000 2.615 389 Q HA 0.884 5.223 4.340 -0.002 0.000 0.298 389 Q C -1.377 174.725 176.000 0.171 0.000 1.023 389 Q CA -1.220 54.716 55.803 0.221 0.000 0.768 389 Q CB 2.667 31.479 28.738 0.123 0.000 1.500 389 Q HN 0.666 nan 8.270 nan 0.000 0.441 390 A N -0.752 122.144 122.820 0.126 0.000 2.587 390 A HA 0.977 5.295 4.320 -0.002 0.000 0.293 390 A C -0.660 176.875 177.584 -0.081 0.000 1.087 390 A CA 0.021 52.063 52.037 0.009 0.000 0.692 390 A CB 2.144 20.991 19.000 -0.255 0.000 1.291 390 A HN 0.930 nan 8.150 nan 0.000 0.407 391 G N -1.071 107.706 108.800 -0.038 0.000 2.353 391 G HA2 0.484 4.443 3.960 -0.002 0.000 0.308 391 G HA3 0.484 4.443 3.960 -0.002 0.000 0.308 391 G C 0.361 175.382 174.900 0.202 0.000 1.418 391 G CA 0.768 45.806 45.100 -0.103 0.000 0.966 391 G HN 1.837 nan 8.290 nan 0.000 0.638 392 T N -1.845 112.856 114.554 0.246 0.000 2.962 392 T HA -0.037 4.311 4.350 -0.002 0.000 0.270 392 T C 2.595 177.378 174.700 0.139 0.000 1.088 392 T CA 2.344 64.576 62.100 0.219 0.000 1.127 392 T CB -0.324 68.671 68.868 0.212 0.000 0.883 392 T HN 1.716 nan 8.240 nan 0.000 0.493 393 S N 1.319 117.101 115.700 0.136 0.000 2.474 393 S HA 0.112 4.581 4.470 -0.002 0.000 0.235 393 S C 1.808 176.436 174.600 0.047 0.000 0.997 393 S CA 0.424 58.707 58.200 0.139 0.000 0.949 393 S CB -0.713 62.678 63.200 0.319 0.000 0.766 393 S HN 0.579 nan 8.310 nan 0.000 0.517 394 L N -0.043 121.203 121.223 0.040 0.000 2.556 394 L HA 0.386 4.725 4.340 -0.002 0.000 0.226 394 L C 2.789 179.662 176.870 0.004 0.000 1.089 394 L CA 0.608 55.442 54.840 -0.011 0.000 0.864 394 L CB -0.396 41.652 42.059 -0.018 0.000 1.067 394 L HN 0.411 nan 8.230 nan 0.000 0.477 395 A N 0.097 122.947 122.820 0.051 0.000 1.898 395 A HA -0.097 4.221 4.320 -0.002 0.000 0.214 395 A C 2.296 179.904 177.584 0.040 0.000 1.183 395 A CA 1.781 53.848 52.037 0.050 0.000 0.622 395 A CB -0.692 18.360 19.000 0.086 0.000 0.824 395 A HN 0.264 nan 8.150 nan 0.000 0.444 396 T N 1.246 115.829 114.554 0.048 0.000 2.665 396 T HA -0.111 4.238 4.350 -0.002 0.000 0.268 396 T C -0.355 174.362 174.700 0.028 0.000 1.035 396 T CA 1.864 63.989 62.100 0.043 0.000 1.151 396 T CB -1.231 67.667 68.868 0.051 0.000 0.862 396 T HN 0.465 nan 8.240 nan 0.000 0.438 397 P HA -0.050 nan 4.420 nan 0.000 0.220 397 P C 1.120 178.419 177.300 -0.002 0.000 1.148 397 P CA 1.190 64.287 63.100 -0.005 0.000 0.803 397 P CB -0.079 31.596 31.700 -0.041 0.000 0.782 398 K N -0.338 120.062 120.400 0.000 0.000 2.097 398 K HA -0.034 4.284 4.320 -0.002 0.000 0.205 398 K C 2.059 178.672 176.600 0.022 0.000 1.050 398 K CA 1.040 57.332 56.287 0.008 0.000 0.938 398 K CB -0.598 31.904 32.500 0.005 0.000 0.718 398 K HN 0.037 nan 8.250 nan 0.000 0.442 399 V N 1.098 121.030 119.914 0.030 0.000 2.379 399 V HA -0.194 3.925 4.120 -0.002 0.000 0.245 399 V C 2.137 178.247 176.094 0.027 0.000 1.044 399 V CA 1.666 63.988 62.300 0.037 0.000 1.036 399 V CB -0.255 31.600 31.823 0.053 0.000 0.664 399 V HN 0.231 nan 8.190 nan 0.000 0.453 400 S N 0.917 116.633 115.700 0.026 0.000 2.359 400 S HA -0.160 4.309 4.470 -0.002 0.000 0.224 400 S C 2.131 176.745 174.600 0.025 0.000 1.035 400 S CA 1.571 59.787 58.200 0.026 0.000 1.018 400 S CB -0.862 62.358 63.200 0.033 0.000 0.876 400 S HN 0.679 nan 8.310 nan 0.000 0.448 401 G N 1.390 110.204 108.800 0.022 0.000 2.440 401 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.218 401 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.218 401 G C 1.578 176.490 174.900 0.019 0.000 1.154 401 G CA 1.017 46.132 45.100 0.024 0.000 0.767 401 G HN 0.590 nan 8.290 nan 0.000 0.552 402 A N 0.518 123.349 122.820 0.017 0.000 1.908 402 A HA 0.061 4.380 4.320 -0.002 0.000 0.218 402 A C 2.451 180.041 177.584 0.011 0.000 1.181 402 A CA 1.385 53.429 52.037 0.013 0.000 0.627 402 A CB -0.433 18.580 19.000 0.022 0.000 0.818 402 A HN 0.362 nan 8.150 nan 0.000 0.445 403 L N -0.844 120.384 121.223 0.008 0.000 2.083 403 L HA -0.202 4.136 4.340 -0.002 0.000 0.209 403 L C 3.089 179.962 176.870 0.005 0.000 1.083 403 L CA 1.040 55.880 54.840 -0.000 0.000 0.752 403 L CB -0.470 41.583 42.059 -0.010 0.000 0.899 403 L HN 0.446 nan 8.230 nan 0.000 0.433 404 A N 0.032 122.858 122.820 0.009 0.000 1.902 404 A HA -0.162 4.156 4.320 -0.002 0.000 0.217 404 A C 2.236 179.814 177.584 -0.010 0.000 1.181 404 A CA 1.394 53.436 52.037 0.008 0.000 0.623 404 A CB -0.676 18.338 19.000 0.023 0.000 0.818 404 A HN 0.355 nan 8.150 nan 0.000 0.443 405 L N -0.667 120.547 121.223 -0.014 0.000 2.046 405 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 405 L C 2.506 179.334 176.870 -0.070 0.000 1.077 405 L CA 1.304 56.116 54.840 -0.047 0.000 0.747 405 L CB -0.568 41.465 42.059 -0.044 0.000 0.896 405 L HN 0.372 nan 8.230 nan 0.000 0.432 406 I N -0.141 120.424 120.570 -0.007 0.000 2.226 406 I HA -0.319 3.850 4.170 -0.002 0.000 0.245 406 I C 2.462 178.614 176.117 0.059 0.000 1.100 406 I CA 1.494 62.840 61.300 0.076 0.000 1.374 406 I CB -0.186 37.882 38.000 0.112 0.000 1.057 406 I HN 0.170 nan 8.210 nan 0.000 0.413 407 I N 0.645 121.225 120.570 0.016 0.000 2.208 407 I HA -0.323 3.845 4.170 -0.002 0.000 0.245 407 I C 2.042 178.120 176.117 -0.065 0.000 1.097 407 I CA 1.464 62.767 61.300 0.005 0.000 1.363 407 I CB -0.435 37.568 38.000 0.005 0.000 1.051 407 I HN 0.267 nan 8.210 nan 0.000 0.413 408 D N 0.495 120.829 120.400 -0.110 0.000 2.123 408 D HA -0.167 4.471 4.640 -0.002 0.000 0.200 408 D C 2.041 178.101 176.300 -0.400 0.000 0.976 408 D CA 1.032 54.921 54.000 -0.186 0.000 0.831 408 D CB -0.156 40.579 40.800 -0.109 0.000 0.974 408 D HN 0.114 nan 8.370 nan 0.000 0.469 409 K N 0.346 120.496 120.400 -0.417 0.000 2.009 409 K HA -0.142 4.177 4.320 -0.002 0.000 0.210 409 K C 1.374 177.473 176.600 -0.836 0.000 1.049 409 K CA 1.292 57.170 56.287 -0.680 0.000 0.929 409 K CB -0.448 31.517 32.500 -0.892 0.000 0.714 409 K HN 0.230 nan 8.250 nan 0.000 0.440 410 Y N 0.039 120.214 120.300 -0.210 0.000 2.493 410 Y HA 0.200 4.749 4.550 -0.002 0.000 0.275 410 Y C -0.412 175.504 175.900 0.027 0.000 1.183 410 Y CA -0.173 57.884 58.100 -0.071 0.000 1.258 410 Y CB -0.060 38.385 38.460 -0.027 0.000 1.108 410 Y HN 0.164 nan 8.280 nan 0.000 0.521 411 H N -0.243 118.874 119.070 0.078 0.000 2.677 411 H HA -0.172 4.382 4.556 -0.002 0.000 0.321 411 H C 0.134 175.517 175.328 0.091 0.000 1.171 411 H CA 0.735 56.823 56.048 0.066 0.000 1.139 411 H CB -1.649 28.147 29.762 0.057 0.000 1.515 411 H HN 0.486 nan 8.280 nan 0.000 0.423 412 L N 1.124 122.434 121.223 0.145 0.000 2.848 412 L HA 0.015 4.354 4.340 -0.002 0.000 0.240 412 L C 2.033 178.959 176.870 0.093 0.000 1.232 412 L CA -0.119 54.808 54.840 0.145 0.000 1.031 412 L CB 0.153 42.288 42.059 0.126 0.000 1.338 412 L HN 0.269 nan 8.230 nan 0.000 0.509 413 E N 0.969 121.210 120.200 0.067 0.000 2.153 413 E HA -0.241 4.108 4.350 -0.002 0.000 0.194 413 E C 1.242 177.819 176.600 -0.038 0.000 0.988 413 E CA 1.281 57.691 56.400 0.016 0.000 0.811 413 E CB -0.150 29.560 29.700 0.016 0.000 0.746 413 E HN 0.474 nan 8.360 nan 0.000 0.466 414 K N -0.063 120.294 120.400 -0.073 0.000 2.365 414 K HA 0.022 4.341 4.320 -0.002 0.000 0.197 414 K C 0.337 176.599 176.600 -0.563 0.000 1.042 414 K CA 0.538 56.653 56.287 -0.287 0.000 0.987 414 K CB 0.149 32.464 32.500 -0.308 0.000 0.779 414 K HN 0.282 nan 8.250 nan 0.000 0.484 415 H N 0.175 119.250 119.070 0.009 0.000 2.439 415 H HA 0.129 4.683 4.556 -0.002 0.000 0.228 415 H C -2.133 173.194 175.328 -0.003 0.000 1.423 415 H CA -1.589 54.460 56.048 0.003 0.000 1.386 415 H CB 1.012 30.778 29.762 0.007 0.000 1.641 415 H HN 0.014 nan 8.280 nan 0.000 0.508 416 P HA -0.136 nan 4.420 nan 0.000 0.222 416 P C 1.109 178.414 177.300 0.009 0.000 1.147 416 P CA 0.916 64.028 63.100 0.020 0.000 0.790 416 P CB 0.645 32.341 31.700 -0.007 0.000 0.780 417 D N 0.107 120.522 120.400 0.025 0.000 2.264 417 D HA -0.096 4.543 4.640 -0.002 0.000 0.208 417 D C 1.868 178.161 176.300 -0.013 0.000 0.966 417 D CA 0.900 54.902 54.000 0.004 0.000 0.864 417 D CB -0.145 40.673 40.800 0.029 0.000 0.933 417 D HN 0.196 nan 8.370 nan 0.000 0.499 418 K N -0.050 120.361 120.400 0.018 0.000 2.155 418 K HA 0.031 4.350 4.320 -0.002 0.000 0.203 418 K C 2.036 178.615 176.600 -0.034 0.000 1.052 418 K CA 0.816 57.100 56.287 -0.005 0.000 0.948 418 K CB 0.077 32.586 32.500 0.015 0.000 0.728 418 K HN 0.009 nan 8.250 nan 0.000 0.448 419 A N 1.690 124.496 122.820 -0.023 0.000 1.902 419 A HA -0.139 4.179 4.320 -0.002 0.000 0.217 419 A C 2.091 179.600 177.584 -0.125 0.000 1.181 419 A CA 1.203 53.218 52.037 -0.036 0.000 0.623 419 A CB -0.551 18.442 19.000 -0.011 0.000 0.818 419 A HN 0.151 nan 8.150 nan 0.000 0.443 420 I N -0.453 120.001 120.570 -0.193 0.000 2.226 420 I HA -0.221 3.948 4.170 -0.002 0.000 0.245 420 I C 2.479 178.254 176.117 -0.570 0.000 1.100 420 I CA 1.284 62.320 61.300 -0.439 0.000 1.374 420 I CB -0.367 37.390 38.000 -0.406 0.000 1.057 420 I HN 0.295 nan 8.210 nan 0.000 0.413 421 E N 0.695 120.730 120.200 -0.276 0.000 2.072 421 E HA -0.201 4.148 4.350 -0.002 0.000 0.191 421 E C 2.219 178.764 176.600 -0.091 0.000 0.985 421 E CA 1.037 57.349 56.400 -0.147 0.000 0.801 421 E CB -0.367 29.308 29.700 -0.042 0.000 0.750 421 E HN 0.481 nan 8.360 nan 0.000 0.452 422 L N 0.596 121.780 121.223 -0.064 0.000 2.083 422 L HA -0.165 4.173 4.340 -0.002 0.000 0.209 422 L C 2.443 179.319 176.870 0.010 0.000 1.083 422 L CA 0.757 55.609 54.840 0.021 0.000 0.752 422 L CB -0.129 41.890 42.059 -0.068 0.000 0.899 422 L HN 0.116 nan 8.230 nan 0.000 0.433 423 L N -1.044 120.131 121.223 -0.080 0.000 1.994 423 L HA -0.248 4.091 4.340 -0.002 0.000 0.208 423 L C 2.324 179.203 176.870 0.016 0.000 1.071 423 L CA 1.882 56.692 54.840 -0.051 0.000 0.745 423 L CB -0.771 41.206 42.059 -0.137 0.000 0.892 423 L HN 0.202 nan 8.230 nan 0.000 0.431 424 Y N -0.242 119.958 120.300 -0.168 0.000 2.181 424 Y HA -0.153 4.395 4.550 -0.002 0.000 0.288 424 Y C 2.634 178.328 175.900 -0.342 0.000 1.146 424 Y CA 1.098 58.961 58.100 -0.394 0.000 1.164 424 Y CB -0.792 37.163 38.460 -0.842 0.000 0.982 424 Y HN 0.371 nan 8.280 nan 0.000 0.515 425 Q N -1.476 118.233 119.800 -0.152 0.000 2.376 425 Q HA 0.014 4.353 4.340 -0.002 0.000 0.206 425 Q C 0.640 176.258 176.000 -0.637 0.000 0.921 425 Q CA 0.916 56.491 55.803 -0.379 0.000 0.911 425 Q CB 0.241 28.676 28.738 -0.505 0.000 1.032 425 Q HN 0.671 nan 8.270 nan 0.000 0.510 426 H N -2.050 117.024 119.070 0.008 0.000 3.367 426 H HA 0.322 4.877 4.556 -0.002 0.000 0.257 426 H C 0.591 175.932 175.328 0.022 0.000 1.201 426 H CA 0.405 56.456 56.048 0.005 0.000 1.102 426 H CB 0.969 30.706 29.762 -0.042 0.000 1.656 426 H HN 0.163 nan 8.280 nan 0.000 0.662 427 G N 1.543 110.408 108.800 0.108 0.000 3.863 427 G HA2 0.148 4.107 3.960 -0.002 0.000 0.290 427 G HA3 0.148 4.107 3.960 -0.002 0.000 0.290 427 G C 0.281 175.240 174.900 0.098 0.000 1.018 427 G CA 0.106 45.266 45.100 0.100 0.000 0.824 427 G HN 0.253 nan 8.290 nan 0.000 0.507 428 T N -3.045 111.566 114.554 0.096 0.000 2.896 428 T HA 0.641 4.989 4.350 -0.002 0.000 0.297 428 T C -0.400 174.347 174.700 0.078 0.000 1.108 428 T CA -0.559 61.598 62.100 0.095 0.000 1.004 428 T CB 2.000 70.936 68.868 0.112 0.000 1.159 428 T HN -0.132 nan 8.240 nan 0.000 0.499 429 S N 1.414 117.153 115.700 0.065 0.000 2.505 429 S HA 0.260 4.728 4.470 -0.002 0.000 0.276 429 S C 0.143 174.758 174.600 0.025 0.000 1.274 429 S CA -0.710 57.517 58.200 0.045 0.000 1.053 429 S CB 0.078 63.296 63.200 0.031 0.000 0.919 429 S HN 0.553 nan 8.310 nan 0.000 0.490 430 K N 3.513 123.929 120.400 0.026 0.000 2.127 430 K HA 0.195 4.514 4.320 -0.002 0.000 0.261 430 K C -0.164 176.431 176.600 -0.008 0.000 1.129 430 K CA -0.207 56.090 56.287 0.016 0.000 0.993 430 K CB -0.007 32.509 32.500 0.026 0.000 1.410 430 K HN 0.349 nan 8.250 nan 0.000 0.380 431 N N 2.135 120.810 118.700 -0.041 0.000 2.299 431 N HA 0.046 4.785 4.740 -0.002 0.000 0.246 431 N C -0.581 174.870 175.510 -0.097 0.000 1.254 431 N CA -0.116 52.893 53.050 -0.068 0.000 0.879 431 N CB 0.453 38.886 38.487 -0.091 0.000 1.214 431 N HN 0.439 nan 8.380 nan 0.000 0.510 432 N N -0.106 118.549 118.700 -0.074 0.000 2.900 432 N HA -0.173 4.566 4.740 -0.002 0.000 0.240 432 N C -0.463 174.977 175.510 -0.116 0.000 0.953 432 N CA 0.889 53.897 53.050 -0.070 0.000 0.950 432 N CB -0.628 37.825 38.487 -0.056 0.000 1.102 432 N HN 0.254 nan 8.380 nan 0.000 0.593 433 K N 1.701 121.961 120.400 -0.233 0.000 2.414 433 K HA 0.152 4.471 4.320 -0.002 0.000 0.272 433 K C -1.831 174.693 176.600 -0.128 0.000 0.993 433 K CA -0.736 55.313 56.287 -0.397 0.000 0.964 433 K CB -0.168 31.672 32.500 -1.099 0.000 0.925 433 K HN 0.152 nan 8.250 nan 0.000 0.487 434 P HA 0.008 nan 4.420 nan 0.000 0.271 434 P C 0.580 178.005 177.300 0.207 0.000 1.216 434 P CA -0.126 63.054 63.100 0.132 0.000 0.771 434 P CB 0.364 32.145 31.700 0.134 0.000 0.864 435 F N 3.182 123.161 119.950 0.048 0.000 2.161 435 F HA -0.243 4.283 4.527 -0.002 0.000 0.300 435 F C 2.420 178.254 175.800 0.056 0.000 1.089 435 F CA 2.370 60.379 58.000 0.013 0.000 1.282 435 F CB -0.301 38.663 39.000 -0.060 0.000 1.010 435 F HN 0.344 nan 8.300 nan 0.000 0.485 436 S N -0.322 115.539 115.700 0.270 0.000 2.442 436 S HA -0.156 4.313 4.470 -0.002 0.000 0.236 436 S C 1.931 176.662 174.600 0.219 0.000 1.007 436 S CA 1.050 59.394 58.200 0.240 0.000 0.965 436 S CB -0.415 62.925 63.200 0.233 0.000 0.773 436 S HN 0.505 nan 8.310 nan 0.000 0.504 437 R N -1.228 119.345 120.500 0.121 0.000 2.221 437 R HA 0.300 4.638 4.340 -0.002 0.000 0.195 437 R C 0.932 177.056 176.300 -0.292 0.000 0.956 437 R CA 0.636 56.680 56.100 -0.093 0.000 1.064 437 R CB 0.039 30.155 30.300 -0.306 0.000 1.049 437 R HN 0.519 nan 8.270 nan 0.000 0.534 438 Y N -0.354 119.867 120.300 -0.131 0.000 2.453 438 Y HA 0.314 4.863 4.550 -0.002 0.000 0.247 438 Y C 1.348 177.054 175.900 -0.324 0.000 1.124 438 Y CA 0.066 58.066 58.100 -0.167 0.000 1.243 438 Y CB 1.133 39.515 38.460 -0.129 0.000 1.213 438 Y HN 0.200 nan 8.280 nan 0.000 0.523 439 G N 0.943 109.441 108.800 -0.503 0.000 2.574 439 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.286 439 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.286 439 G C 0.570 174.812 174.900 -1.097 0.000 1.212 439 G CA 0.503 44.895 45.100 -1.180 0.000 0.979 439 G HN 0.480 nan 8.290 nan 0.000 0.557 440 H N 2.501 121.220 119.070 -0.584 0.000 2.563 440 H HA 0.310 4.865 4.556 -0.002 0.000 0.272 440 H C 1.662 176.955 175.328 -0.059 0.000 1.005 440 H CA 1.978 57.923 56.048 -0.171 0.000 1.171 440 H CB -0.207 29.504 29.762 -0.084 0.000 1.351 440 H HN 1.726 nan 8.280 nan 0.000 0.602 441 G N 0.625 109.438 108.800 0.021 0.000 2.343 441 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.562 441 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.562 441 G C -1.105 173.856 174.900 0.102 0.000 1.269 441 G CA -0.686 44.449 45.100 0.057 0.000 1.011 441 G HN 0.227 nan 8.290 nan 0.000 0.498 442 E N -0.333 119.924 120.200 0.095 0.000 2.259 442 E HA 0.458 4.807 4.350 -0.002 0.000 0.281 442 E C 0.457 177.114 176.600 0.095 0.000 1.027 442 E CA -0.816 55.650 56.400 0.110 0.000 0.838 442 E CB 0.977 30.741 29.700 0.106 0.000 1.066 442 E HN 0.725 nan 8.360 nan 0.000 0.401 443 L N 4.626 125.906 121.223 0.096 0.000 2.615 443 L HA -0.035 4.304 4.340 -0.002 0.000 0.284 443 L C -0.599 176.321 176.870 0.083 0.000 1.237 443 L CA 1.229 56.122 54.840 0.088 0.000 0.905 443 L CB 0.440 42.545 42.059 0.076 0.000 1.149 443 L HN 0.517 nan 8.230 nan 0.000 0.499 444 D N 3.691 124.143 120.400 0.087 0.000 2.336 444 D HA 0.172 4.810 4.640 -0.002 0.000 0.248 444 D C 0.585 176.944 176.300 0.098 0.000 1.326 444 D CA -0.357 53.702 54.000 0.098 0.000 0.973 444 D CB 1.286 42.151 40.800 0.110 0.000 1.255 444 D HN 0.333 nan 8.370 nan 0.000 0.558 445 V N 3.650 123.611 119.914 0.078 0.000 2.358 445 V HA -0.208 3.911 4.120 -0.002 0.000 0.246 445 V C 2.022 178.148 176.094 0.054 0.000 1.047 445 V CA 1.316 63.640 62.300 0.041 0.000 1.035 445 V CB -0.776 31.037 31.823 -0.018 0.000 0.658 445 V HN 0.623 nan 8.190 nan 0.000 0.452 446 Y N 1.393 121.677 120.300 -0.028 0.000 2.128 446 Y HA -0.322 4.226 4.550 -0.002 0.000 0.284 446 Y C 2.664 178.573 175.900 0.016 0.000 1.154 446 Y CA 2.478 60.567 58.100 -0.019 0.000 1.149 446 Y CB -0.141 38.315 38.460 -0.007 0.000 0.976 446 Y HN 0.147 nan 8.280 nan 0.000 0.505 447 K N -0.088 120.436 120.400 0.205 0.000 2.097 447 K HA -0.149 4.170 4.320 -0.002 0.000 0.206 447 K C 2.208 178.842 176.600 0.056 0.000 1.049 447 K CA 1.085 57.452 56.287 0.133 0.000 0.933 447 K CB -0.371 32.229 32.500 0.168 0.000 0.717 447 K HN 0.398 nan 8.250 nan 0.000 0.442 448 A N 0.989 123.849 122.820 0.067 0.000 1.933 448 A HA -0.080 4.239 4.320 -0.002 0.000 0.218 448 A C 1.864 179.518 177.584 0.116 0.000 1.175 448 A CA 1.117 53.207 52.037 0.089 0.000 0.628 448 A CB -0.391 18.660 19.000 0.085 0.000 0.814 448 A HN 0.324 nan 8.150 nan 0.000 0.444 449 L N -0.513 120.710 121.223 0.000 0.000 2.591 449 L HA 0.101 4.440 4.340 -0.002 0.000 0.228 449 L C 0.749 177.556 176.870 -0.105 0.000 1.133 449 L CA 0.182 54.989 54.840 -0.055 0.000 0.880 449 L CB -0.193 41.772 42.059 -0.157 0.000 1.033 449 L HN 0.363 nan 8.230 nan 0.000 0.450 450 N N -0.604 118.016 118.700 -0.133 0.000 2.238 450 N HA 0.030 4.769 4.740 -0.002 0.000 0.235 450 N C 1.592 177.071 175.510 -0.052 0.000 1.209 450 N CA 0.275 53.228 53.050 -0.162 0.000 0.879 450 N CB 1.232 39.479 38.487 -0.399 0.000 1.136 450 N HN 0.147 nan 8.380 nan 0.000 0.517 451 V N -1.396 118.515 119.914 -0.004 0.000 2.490 451 V HA 0.017 4.136 4.120 -0.002 0.000 0.250 451 V C 1.959 178.010 176.094 -0.071 0.000 1.061 451 V CA 1.788 64.039 62.300 -0.081 0.000 1.064 451 V CB -0.804 30.875 31.823 -0.240 0.000 0.670 451 V HN 0.149 nan 8.190 nan 0.000 0.461 452 A N 0.270 123.097 122.820 0.012 0.000 2.275 452 A HA 0.259 4.578 4.320 -0.002 0.000 0.212 452 A C 1.220 178.810 177.584 0.010 0.000 1.201 452 A CA 0.235 52.284 52.037 0.020 0.000 0.843 452 A CB -0.478 18.585 19.000 0.105 0.000 0.873 452 A HN 0.581 nan 8.150 nan 0.000 0.492 453 N N 1.212 119.910 118.700 -0.005 0.000 2.458 453 N HA 0.093 4.832 4.740 -0.002 0.000 0.274 453 N C -0.644 174.864 175.510 -0.004 0.000 1.242 453 N CA 0.027 53.070 53.050 -0.011 0.000 0.904 453 N CB 0.469 38.935 38.487 -0.035 0.000 1.206 453 N HN 0.389 nan 8.380 nan 0.000 0.510 454 Q N 1.241 121.040 119.800 -0.001 0.000 2.293 454 Q HA 0.230 4.568 4.340 -0.002 0.000 0.251 454 Q C 0.506 176.513 176.000 0.011 0.000 0.930 454 Q CA 0.197 56.005 55.803 0.009 0.000 0.893 454 Q CB 1.807 30.548 28.738 0.005 0.000 1.215 454 Q HN 0.345 nan 8.270 nan 0.000 0.425 455 K N -1.059 119.352 120.400 0.018 0.000 2.443 455 K HA 0.790 5.109 4.320 -0.002 0.000 0.251 455 K C -0.938 175.673 176.600 0.018 0.000 0.972 455 K CA -1.032 55.266 56.287 0.017 0.000 0.833 455 K CB 1.602 34.113 32.500 0.019 0.000 1.317 455 K HN 0.430 nan 8.250 nan 0.000 0.441 456 A N 1.652 124.481 122.820 0.015 0.000 2.511 456 A HA 0.330 4.648 4.320 -0.002 0.000 0.242 456 A C -0.309 177.285 177.584 0.016 0.000 1.069 456 A CA -0.136 51.910 52.037 0.014 0.000 0.763 456 A CB 0.005 19.011 19.000 0.011 0.000 1.001 456 A HN 0.704 nan 8.150 nan 0.000 0.498 457 S N 0.000 115.710 115.700 0.017 0.000 2.498 457 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 457 S CA 0.000 58.210 58.200 0.017 0.000 1.107 457 S CB 0.000 63.212 63.200 0.020 0.000 0.593 457 S HN 0.000 nan 8.310 nan 0.000 0.517