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_B DATA FIRST_RESID 28 DATA SEQUENCE SEELYYSVEY KNTATFNKLV KKKSLNVVYN IPELHVAQIK MTKMHANALA DATA SEQUENCE NYKNDIKYIN ATCSTCIXXX 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 0.000 174.610 174.600 0.016 0.000 1.055 28 S CA 0.000 58.202 58.200 0.004 0.000 1.107 28 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 29 E N 2.198 122.414 120.200 0.026 0.000 2.392 29 E HA 0.439 4.807 4.350 0.030 0.000 0.259 29 E C -0.310 176.318 176.600 0.045 0.000 1.108 29 E CA -0.612 55.807 56.400 0.032 0.000 0.916 29 E CB 0.723 30.443 29.700 0.034 0.000 0.989 29 E HN 0.549 nan 8.360 nan 0.000 0.432 30 E N 1.556 121.775 120.200 0.032 0.000 2.204 30 E HA 0.417 4.785 4.350 0.030 0.000 0.276 30 E C -0.541 176.056 176.600 -0.005 0.000 0.974 30 E CA -0.649 55.769 56.400 0.031 0.000 0.815 30 E CB 1.479 31.169 29.700 -0.016 0.000 1.119 30 E HN 0.375 nan 8.360 nan 0.000 0.393 31 L N 1.695 122.924 121.223 0.011 0.000 2.301 31 L HA 0.466 4.824 4.340 0.030 0.000 0.264 31 L C -0.899 175.842 176.870 -0.214 0.000 1.016 31 L CA -1.244 53.537 54.840 -0.098 0.000 0.821 31 L CB 1.034 42.982 42.059 -0.184 0.000 1.346 31 L HN 0.509 nan 8.230 nan 0.000 0.429 32 Y N 0.356 120.511 120.300 -0.242 0.000 2.365 32 Y HA 0.332 4.894 4.550 0.019 0.000 0.340 32 Y C -0.652 175.057 175.900 -0.318 0.000 1.016 32 Y CA 0.139 58.136 58.100 -0.171 0.000 1.196 32 Y CB 0.396 38.756 38.460 -0.166 0.000 1.167 32 Y HN 0.197 nan 8.280 nan 0.000 0.509 33 Y N 0.665 121.048 120.300 0.138 0.000 2.377 33 Y HA 0.423 4.997 4.550 0.040 0.000 0.339 33 Y C 0.161 176.131 175.900 0.116 0.000 1.011 33 Y CA -0.849 57.314 58.100 0.105 0.000 1.093 33 Y CB 1.807 40.329 38.460 0.103 0.000 1.201 33 Y HN 0.395 nan 8.280 nan 0.000 0.455 34 S N 2.413 118.245 115.700 0.220 0.000 2.457 34 S HA 0.625 5.113 4.470 0.030 0.000 0.289 34 S C -0.783 173.927 174.600 0.183 0.000 1.163 34 S CA -0.687 57.613 58.200 0.166 0.000 1.078 34 S CB 0.738 63.989 63.200 0.084 0.000 0.987 34 S HN 0.357 nan 8.310 nan 0.000 0.482 35 V N 3.311 123.339 119.914 0.190 0.000 2.577 35 V HA 0.396 4.534 4.120 0.030 0.000 0.303 35 V C -0.197 175.986 176.094 0.147 0.000 1.042 35 V CA -0.763 61.654 62.300 0.196 0.000 0.872 35 V CB 1.770 33.746 31.823 0.255 0.000 0.998 35 V HN 0.867 nan 8.190 nan 0.000 0.423 36 E N 4.179 124.460 120.200 0.135 0.000 2.109 36 E HA 0.517 4.885 4.350 0.030 0.000 0.278 36 E C -1.228 175.394 176.600 0.036 0.000 0.954 36 E CA -0.518 55.904 56.400 0.037 0.000 0.779 36 E CB 0.940 30.723 29.700 0.137 0.000 1.093 36 E HN 0.687 nan 8.360 nan 0.000 0.401 37 Y N 2.244 122.483 120.300 -0.102 0.000 2.618 37 Y HA 0.525 5.092 4.550 0.028 0.000 0.326 37 Y C 0.618 176.434 175.900 -0.139 0.000 1.168 37 Y CA -0.940 57.089 58.100 -0.119 0.000 1.269 37 Y CB 0.870 39.168 38.460 -0.269 0.000 1.388 37 Y HN 0.233 nan 8.280 nan 0.000 0.528 38 K N -0.326 120.109 120.400 0.058 0.000 2.313 38 K HA 0.131 4.469 4.320 0.030 0.000 0.197 38 K C -0.256 176.145 176.600 -0.332 0.000 1.061 38 K CA 0.305 56.495 56.287 -0.162 0.000 0.980 38 K CB 0.446 32.911 32.500 -0.058 0.000 0.888 38 K HN 0.742 nan 8.250 nan 0.000 0.502 39 N N 0.224 118.899 118.700 -0.042 0.000 2.406 39 N HA -0.001 4.757 4.740 0.030 0.000 0.283 39 N C 0.400 176.074 175.510 0.273 0.000 1.074 39 N CA 0.027 53.083 53.050 0.011 0.000 0.916 39 N CB 1.826 40.332 38.487 0.032 0.000 1.639 39 N HN -0.058 nan 8.380 nan 0.000 0.485 40 T N 0.693 115.469 114.554 0.370 0.000 2.746 40 T HA -0.125 4.243 4.350 0.030 0.000 0.267 40 T C 1.890 176.714 174.700 0.207 0.000 1.039 40 T CA 1.396 63.721 62.100 0.377 0.000 1.142 40 T CB -0.330 68.739 68.868 0.334 0.000 0.866 40 T HN 0.510 nan 8.240 nan 0.000 0.444 41 A N 2.135 125.043 122.820 0.147 0.000 1.902 41 A HA -0.058 4.280 4.320 0.030 0.000 0.217 41 A C 2.765 180.383 177.584 0.056 0.000 1.181 41 A CA 2.489 54.576 52.037 0.082 0.000 0.623 41 A CB -1.437 17.602 19.000 0.066 0.000 0.818 41 A HN 0.775 nan 8.150 nan 0.000 0.443 42 T N -3.977 110.624 114.554 0.077 0.000 2.978 42 T HA -0.041 4.327 4.350 0.030 0.000 0.262 42 T C 1.695 176.414 174.700 0.033 0.000 1.063 42 T CA 1.177 63.308 62.100 0.051 0.000 1.140 42 T CB -0.429 68.480 68.868 0.068 0.000 0.886 42 T HN 0.281 nan 8.240 nan 0.000 0.470 43 F N 3.419 123.307 119.950 -0.104 0.000 2.102 43 F HA -0.011 4.533 4.527 0.028 0.000 0.298 43 F C 1.986 177.645 175.800 -0.235 0.000 1.105 43 F CA 1.350 59.193 58.000 -0.261 0.000 1.239 43 F CB -0.679 37.914 39.000 -0.678 0.000 0.991 43 F HN 0.055 nan 8.300 nan 0.000 0.474 44 N N 0.887 119.467 118.700 -0.199 0.000 2.104 44 N HA -0.238 4.520 4.740 0.030 0.000 0.190 44 N C 1.910 177.270 175.510 -0.249 0.000 1.024 44 N CA 1.628 54.532 53.050 -0.244 0.000 0.853 44 N CB -0.590 37.853 38.487 -0.073 0.000 1.008 44 N HN 0.388 nan 8.380 nan 0.000 0.424 45 K N 0.316 120.617 120.400 -0.164 0.000 2.057 45 K HA -0.083 4.255 4.320 0.030 0.000 0.207 45 K C 1.926 178.412 176.600 -0.191 0.000 1.049 45 K CA 0.723 56.929 56.287 -0.134 0.000 0.931 45 K CB -0.186 32.271 32.500 -0.071 0.000 0.714 45 K HN 0.017 nan 8.250 nan 0.000 0.440 46 L N 0.789 121.860 121.223 -0.254 0.000 2.056 46 L HA -0.124 4.234 4.340 0.030 0.000 0.207 46 L C 1.958 178.587 176.870 -0.402 0.000 1.078 46 L CA 1.330 55.979 54.840 -0.318 0.000 0.749 46 L CB -0.352 41.503 42.059 -0.339 0.000 0.901 46 L HN -0.008 nan 8.230 nan 0.000 0.433 47 V N -0.109 119.482 119.914 -0.539 0.000 2.332 47 V HA -0.313 3.826 4.120 0.030 0.000 0.248 47 V C 2.724 178.638 176.094 -0.301 0.000 1.055 47 V CA 1.823 63.825 62.300 -0.497 0.000 1.038 47 V CB -0.748 30.715 31.823 -0.600 0.000 0.651 47 V HN 0.426 nan 8.190 nan 0.000 0.450 48 K N 0.093 120.347 120.400 -0.243 0.000 2.057 48 K HA -0.173 4.165 4.320 0.030 0.000 0.206 48 K C 2.177 178.686 176.600 -0.151 0.000 1.050 48 K CA 1.410 57.598 56.287 -0.166 0.000 0.935 48 K CB -0.342 32.081 32.500 -0.128 0.000 0.715 48 K HN 0.453 nan 8.250 nan 0.000 0.439 49 K N 1.178 121.481 120.400 -0.162 0.000 2.002 49 K HA -0.129 4.209 4.320 0.030 0.000 0.209 49 K C 1.575 178.084 176.600 -0.152 0.000 1.048 49 K CA 1.345 57.551 56.287 -0.135 0.000 0.930 49 K CB 0.156 32.581 32.500 -0.125 0.000 0.714 49 K HN -0.140 nan 8.250 nan 0.000 0.438 50 K N 0.606 120.879 120.400 -0.211 0.000 2.444 50 K HA 0.081 4.419 4.320 0.030 0.000 0.193 50 K C 0.081 176.548 176.600 -0.222 0.000 1.024 50 K CA 0.258 56.406 56.287 -0.232 0.000 1.077 50 K CB 0.515 32.834 32.500 -0.301 0.000 0.833 50 K HN 0.140 nan 8.250 nan 0.000 0.517 51 S N 1.210 116.797 115.700 -0.188 0.000 3.628 51 S HA -0.146 4.342 4.470 0.030 0.000 0.373 51 S C 0.116 174.620 174.600 -0.162 0.000 0.968 51 S CA 0.180 58.287 58.200 -0.155 0.000 1.215 51 S CB -1.622 61.505 63.200 -0.122 0.000 0.912 51 S HN 0.286 nan 8.310 nan 0.000 0.495 52 L N 1.267 122.377 121.223 -0.187 0.000 2.416 52 L HA 0.250 4.608 4.340 0.030 0.000 0.272 52 L C 0.924 177.738 176.870 -0.094 0.000 1.161 52 L CA -0.311 54.438 54.840 -0.152 0.000 0.845 52 L CB 0.296 42.244 42.059 -0.184 0.000 1.119 52 L HN 0.229 nan 8.230 nan 0.000 0.464 53 N N 2.777 121.449 118.700 -0.048 0.000 2.868 53 N HA 0.115 4.874 4.740 0.030 0.000 0.252 53 N C -0.829 174.697 175.510 0.026 0.000 1.130 53 N CA -0.293 52.746 53.050 -0.019 0.000 1.026 53 N CB 0.424 38.897 38.487 -0.023 0.000 1.335 53 N HN 0.275 nan 8.380 nan 0.000 0.516 54 V N 3.775 123.713 119.914 0.040 0.000 2.421 54 V HA -0.001 4.137 4.120 0.030 0.000 0.271 54 V C 1.547 177.718 176.094 0.128 0.000 1.031 54 V CA -0.130 62.239 62.300 0.115 0.000 1.032 54 V CB 0.721 32.617 31.823 0.123 0.000 1.009 54 V HN 0.549 nan 8.190 nan 0.000 0.477 55 V N 2.570 122.599 119.914 0.191 0.000 3.660 55 V HA 0.426 4.564 4.120 0.030 0.000 0.276 55 V C 0.022 176.328 176.094 0.354 0.000 1.317 55 V CA 0.244 62.686 62.300 0.236 0.000 1.097 55 V CB -0.665 31.327 31.823 0.282 0.000 0.863 55 V HN 0.646 nan 8.190 nan 0.000 0.438 56 Y N 0.495 120.894 120.300 0.165 0.000 2.521 56 Y HA 0.655 5.225 4.550 0.033 0.000 0.328 56 Y C -1.292 174.702 175.900 0.156 0.000 1.151 56 Y CA -0.966 57.227 58.100 0.155 0.000 1.054 56 Y CB 1.847 40.443 38.460 0.227 0.000 1.338 56 Y HN 0.221 nan 8.280 nan 0.000 0.453 57 N N 3.975 122.617 118.700 -0.097 0.000 2.406 57 N HA 0.511 5.269 4.740 0.030 0.000 0.283 57 N C -2.005 173.465 175.510 -0.067 0.000 1.074 57 N CA -0.434 52.635 53.050 0.033 0.000 0.916 57 N CB 1.482 40.017 38.487 0.080 0.000 1.639 57 N HN 0.558 nan 8.380 nan 0.000 0.485 58 I N 4.393 124.969 120.570 0.011 0.000 2.595 58 I HA 0.316 4.504 4.170 0.030 0.000 0.275 58 I C -1.732 174.326 176.117 -0.100 0.000 1.092 58 I CA -1.926 59.334 61.300 -0.066 0.000 1.145 58 I CB 1.682 39.648 38.000 -0.057 0.000 1.276 58 I HN 0.358 nan 8.210 nan 0.000 0.497 59 P HA -0.179 nan 4.420 nan 0.000 0.216 59 P C 1.103 178.226 177.300 -0.294 0.000 1.150 59 P CA 1.425 64.494 63.100 -0.052 0.000 0.843 59 P CB 0.329 32.030 31.700 0.001 0.000 0.787 60 E N -0.999 119.008 120.200 -0.321 0.000 2.204 60 E HA -0.078 4.290 4.350 0.030 0.000 0.195 60 E C 1.473 177.774 176.600 -0.499 0.000 0.990 60 E CA 0.866 57.004 56.400 -0.436 0.000 0.821 60 E CB -0.546 28.780 29.700 -0.624 0.000 0.750 60 E HN 0.294 nan 8.360 nan 0.000 0.477 61 L N -1.063 119.896 121.223 -0.440 0.000 2.766 61 L HA 0.253 4.611 4.340 0.030 0.000 0.242 61 L C -0.421 176.241 176.870 -0.346 0.000 1.136 61 L CA -0.209 54.435 54.840 -0.327 0.000 0.933 61 L CB -0.299 41.628 42.059 -0.219 0.000 1.241 61 L HN 0.194 nan 8.230 nan 0.000 0.522 62 H N -0.337 118.474 119.070 -0.433 0.000 2.692 62 H HA -0.113 4.460 4.556 0.029 0.000 0.316 62 H C -0.382 174.213 175.328 -1.221 0.000 1.176 62 H CA 0.475 55.904 56.048 -1.033 0.000 1.142 62 H CB -1.301 28.006 29.762 -0.759 0.000 1.475 62 H HN 0.256 nan 8.280 nan 0.000 0.423 63 V N -2.732 116.839 119.914 -0.572 0.000 2.841 63 V HA 0.998 5.136 4.120 0.030 0.000 0.310 63 V C -0.223 175.911 176.094 0.066 0.000 1.090 63 V CA -0.282 61.887 62.300 -0.219 0.000 0.930 63 V CB 2.566 34.344 31.823 -0.075 0.000 1.014 63 V HN 0.522 nan 8.190 nan 0.000 0.425 64 A N 3.046 125.970 122.820 0.173 0.000 2.594 64 A HA 0.854 5.192 4.320 0.030 0.000 0.291 64 A C -1.105 176.640 177.584 0.267 0.000 1.105 64 A CA -0.766 51.423 52.037 0.253 0.000 0.694 64 A CB 2.215 21.374 19.000 0.265 0.000 1.291 64 A HN 1.044 nan 8.150 nan 0.000 0.410 65 Q N 0.587 120.577 119.800 0.317 0.000 2.333 65 Q HA 0.720 5.078 4.340 0.030 0.000 0.267 65 Q C -1.653 174.523 176.000 0.294 0.000 1.012 65 Q CA -0.420 55.566 55.803 0.305 0.000 0.824 65 Q CB 1.196 30.133 28.738 0.332 0.000 1.290 65 Q HN 0.662 nan 8.270 nan 0.000 0.449 66 I N 3.063 123.794 120.570 0.268 0.000 2.498 66 I HA 0.377 4.566 4.170 0.030 0.000 0.290 66 I C -0.625 175.576 176.117 0.140 0.000 1.032 66 I CA -0.887 60.535 61.300 0.204 0.000 1.073 66 I CB 2.162 40.292 38.000 0.216 0.000 1.251 66 I HN 0.432 nan 8.210 nan 0.000 0.426 67 K N 8.348 128.744 120.400 -0.006 0.000 2.248 67 K HA 0.703 5.041 4.320 0.030 0.000 0.281 67 K C -0.852 175.754 176.600 0.010 0.000 1.054 67 K CA -0.301 55.887 56.287 -0.166 0.000 0.903 67 K CB 0.785 33.050 32.500 -0.393 0.000 1.077 67 K HN 0.680 nan 8.250 nan 0.000 0.474 68 M N 0.327 120.011 119.600 0.140 0.000 2.833 68 M HA 0.284 4.782 4.480 0.030 0.000 0.270 68 M C -0.509 175.943 176.300 0.254 0.000 1.209 68 M CA -1.067 54.344 55.300 0.185 0.000 0.826 68 M CB 1.382 34.084 32.600 0.170 0.000 1.657 68 M HN 0.461 nan 8.290 nan 0.000 0.492 69 T N -1.311 113.361 114.554 0.196 0.000 2.860 69 T HA 0.263 4.631 4.350 0.030 0.000 0.299 69 T C 0.740 175.520 174.700 0.133 0.000 1.045 69 T CA -0.089 62.087 62.100 0.126 0.000 1.071 69 T CB 1.356 70.207 68.868 -0.028 0.000 0.985 69 T HN 0.932 nan 8.240 nan 0.000 0.537 70 K N 0.779 121.269 120.400 0.149 0.000 2.103 70 K HA -0.067 4.271 4.320 0.030 0.000 0.207 70 K C 2.059 178.639 176.600 -0.034 0.000 1.048 70 K CA 1.694 58.066 56.287 0.142 0.000 0.930 70 K CB -0.528 32.062 32.500 0.150 0.000 0.716 70 K HN 0.625 nan 8.250 nan 0.000 0.444 71 M N -0.196 119.348 119.600 -0.093 0.000 2.132 71 M HA -0.112 4.386 4.480 0.030 0.000 0.263 71 M C 2.017 178.231 176.300 -0.144 0.000 1.065 71 M CA 1.802 57.005 55.300 -0.162 0.000 1.122 71 M CB -1.050 31.416 32.600 -0.224 0.000 1.365 71 M HN 0.364 nan 8.290 nan 0.000 0.411 72 H N -0.426 118.623 119.070 -0.036 0.000 2.395 72 H HA 0.068 4.642 4.556 0.031 0.000 0.299 72 H C 2.115 177.399 175.328 -0.073 0.000 1.070 72 H CA 0.996 57.020 56.048 -0.040 0.000 1.356 72 H CB 0.125 29.870 29.762 -0.028 0.000 1.401 72 H HN 0.427 nan 8.280 nan 0.000 0.524 73 A N 1.196 123.990 122.820 -0.042 0.000 1.908 73 A HA -0.260 4.079 4.320 0.030 0.000 0.218 73 A C 1.983 179.553 177.584 -0.024 0.000 1.181 73 A CA 2.120 54.053 52.037 -0.173 0.000 0.627 73 A CB -0.630 17.942 19.000 -0.713 0.000 0.818 73 A HN 0.462 nan 8.150 nan 0.000 0.445 74 N N -0.139 118.456 118.700 -0.175 0.000 2.166 74 N HA -0.028 4.730 4.740 0.030 0.000 0.186 74 N C 1.866 177.333 175.510 -0.071 0.000 1.019 74 N CA 1.325 54.194 53.050 -0.302 0.000 0.856 74 N CB -0.259 37.989 38.487 -0.398 0.000 0.993 74 N HN 0.493 nan 8.380 nan 0.000 0.426 75 A N 0.548 123.378 122.820 0.016 0.000 1.898 75 A HA -0.073 4.265 4.320 0.030 0.000 0.216 75 A C 2.051 179.779 177.584 0.240 0.000 1.181 75 A CA 0.878 52.986 52.037 0.118 0.000 0.620 75 A CB -0.715 18.384 19.000 0.165 0.000 0.819 75 A HN 0.263 nan 8.150 nan 0.000 0.442 76 L N -0.028 121.303 121.223 0.181 0.000 2.079 76 L HA -0.096 4.262 4.340 0.030 0.000 0.210 76 L C 2.556 179.590 176.870 0.273 0.000 1.081 76 L CA 2.067 57.016 54.840 0.182 0.000 0.752 76 L CB -0.685 41.415 42.059 0.068 0.000 0.896 76 L HN 0.345 nan 8.230 nan 0.000 0.433 77 A N -0.870 122.084 122.820 0.224 0.000 2.125 77 A HA -0.147 4.191 4.320 0.030 0.000 0.219 77 A C 1.805 179.492 177.584 0.173 0.000 1.156 77 A CA 1.443 53.615 52.037 0.226 0.000 0.671 77 A CB -0.694 18.476 19.000 0.284 0.000 0.794 77 A HN 0.609 nan 8.150 nan 0.000 0.459 78 N N -1.184 117.612 118.700 0.160 0.000 2.467 78 N HA 0.011 4.769 4.740 0.030 0.000 0.184 78 N C -0.617 174.858 175.510 -0.058 0.000 1.106 78 N CA 0.376 53.442 53.050 0.027 0.000 0.892 78 N CB -0.229 38.225 38.487 -0.054 0.000 0.969 78 N HN 0.593 nan 8.380 nan 0.000 0.454 79 Y N 1.397 121.716 120.300 0.031 0.000 2.636 79 Y HA 0.147 4.714 4.550 0.029 0.000 0.334 79 Y C 1.387 177.303 175.900 0.028 0.000 1.286 79 Y CA -0.256 57.860 58.100 0.027 0.000 1.688 79 Y CB 0.169 38.648 38.460 0.031 0.000 1.662 79 Y HN -0.148 nan 8.280 nan 0.000 0.465 80 K N 0.306 120.743 120.400 0.062 0.000 2.283 80 K HA -0.144 4.194 4.320 0.030 0.000 0.202 80 K C 1.150 177.776 176.600 0.042 0.000 1.048 80 K CA 0.867 57.178 56.287 0.039 0.000 0.948 80 K CB 0.124 32.624 32.500 -0.000 0.000 0.742 80 K HN 0.528 nan 8.250 nan 0.000 0.458 81 N N 1.008 119.744 118.700 0.060 0.000 2.396 81 N HA -0.093 4.665 4.740 0.030 0.000 0.180 81 N C 0.576 176.132 175.510 0.077 0.000 1.028 81 N CA 1.113 54.196 53.050 0.054 0.000 0.893 81 N CB 0.161 38.682 38.487 0.056 0.000 0.967 81 N HN 0.241 nan 8.380 nan 0.000 0.440 82 D N -0.717 119.758 120.400 0.125 0.000 2.469 82 D HA 0.163 4.821 4.640 0.030 0.000 0.240 82 D C 0.217 176.622 176.300 0.175 0.000 1.087 82 D CA 0.072 54.163 54.000 0.151 0.000 0.876 82 D CB 1.345 42.249 40.800 0.173 0.000 1.160 82 D HN 0.036 nan 8.370 nan 0.000 0.497 83 I N 1.500 122.164 120.570 0.156 0.000 2.378 83 I HA 0.227 4.415 4.170 0.030 0.000 0.291 83 I C 1.187 177.321 176.117 0.028 0.000 0.992 83 I CA -0.342 61.045 61.300 0.145 0.000 1.154 83 I CB 2.520 40.632 38.000 0.187 0.000 1.315 83 I HN -0.199 nan 8.210 nan 0.000 0.448 84 K N 4.698 125.070 120.400 -0.047 0.000 2.121 84 K HA 0.120 4.458 4.320 0.030 0.000 0.203 84 K C -0.604 175.696 176.600 -0.500 0.000 1.041 84 K CA 0.986 57.089 56.287 -0.308 0.000 0.969 84 K CB 0.517 32.839 32.500 -0.297 0.000 0.799 84 K HN 0.451 nan 8.250 nan 0.000 0.456 85 Y N -0.653 119.694 120.300 0.079 0.000 2.571 85 Y HA 0.490 5.059 4.550 0.030 0.000 0.341 85 Y C -0.850 175.090 175.900 0.068 0.000 1.076 85 Y CA -1.050 57.092 58.100 0.068 0.000 1.029 85 Y CB 1.760 40.246 38.460 0.043 0.000 1.308 85 Y HN -0.154 nan 8.280 nan 0.000 0.461 86 I N 3.274 123.974 120.570 0.215 0.000 2.644 86 I HA 0.377 4.565 4.170 0.030 0.000 0.291 86 I C -1.424 174.630 176.117 -0.105 0.000 1.180 86 I CA -0.708 60.646 61.300 0.090 0.000 1.040 86 I CB 2.144 40.199 38.000 0.093 0.000 1.255 86 I HN 0.753 nan 8.210 nan 0.000 0.422 87 N N 4.542 123.219 118.700 -0.039 0.000 2.416 87 N HA 0.669 5.427 4.740 0.030 0.000 0.276 87 N C -1.011 174.531 175.510 0.053 0.000 1.261 87 N CA -0.789 52.192 53.050 -0.115 0.000 0.790 87 N CB 2.327 40.752 38.487 -0.104 0.000 1.554 87 N HN 0.514 nan 8.380 nan 0.000 0.481 88 A N 0.864 123.675 122.820 -0.014 0.000 2.477 88 A HA 0.327 4.665 4.320 0.030 0.000 0.246 88 A C 0.318 177.828 177.584 -0.123 0.000 1.078 88 A CA 0.029 51.954 52.037 -0.187 0.000 0.770 88 A CB -0.343 18.542 19.000 -0.192 0.000 1.011 88 A HN 0.613 nan 8.150 nan 0.000 0.494 89 T N 2.155 116.628 114.554 -0.136 0.000 2.870 89 T HA 0.268 4.636 4.350 0.030 0.000 0.300 89 T C 0.171 174.807 174.700 -0.106 0.000 0.989 89 T CA 0.032 62.072 62.100 -0.099 0.000 1.139 89 T CB 0.233 69.037 68.868 -0.106 0.000 0.920 89 T HN 0.757 nan 8.240 nan 0.000 0.537 90 C N 3.161 122.413 119.300 -0.080 0.000 2.365 90 C HA 0.573 5.051 4.460 0.030 0.000 0.349 90 C C 1.903 176.873 174.990 -0.034 0.000 1.191 90 C CA -0.093 58.894 59.018 -0.052 0.000 2.114 90 C CB 0.669 28.389 27.740 -0.033 0.000 2.367 90 C HN 1.074 nan 8.230 nan 0.000 0.530 91 S N 0.915 116.623 115.700 0.013 0.000 2.499 91 S HA -0.055 4.433 4.470 0.030 0.000 0.225 91 S C 1.250 175.861 174.600 0.019 0.000 1.050 91 S CA 0.896 59.151 58.200 0.092 0.000 0.928 91 S CB -0.641 62.691 63.200 0.221 0.000 0.803 91 S HN 0.964 nan 8.310 nan 0.000 0.506 92 T N 0.426 114.986 114.554 0.011 0.000 3.215 92 T HA 0.043 4.412 4.350 0.030 0.000 0.254 92 T C 1.933 176.637 174.700 0.006 0.000 1.149 92 T CA 0.562 62.663 62.100 0.003 0.000 1.042 92 T CB -1.383 67.493 68.868 0.014 0.000 0.966 92 T HN 0.721 nan 8.240 nan 0.000 0.534 93 C N 0.457 119.753 119.300 -0.007 0.000 2.486 93 C HA 0.361 4.839 4.460 0.030 0.000 0.279 93 C C 1.331 176.317 174.990 -0.007 0.000 1.302 93 C CA -0.979 58.041 59.018 0.002 0.000 1.720 93 C CB -1.353 26.374 27.740 -0.021 0.000 2.030 93 C HN 0.440 nan 8.230 nan 0.000 0.490 101 D N 5.337 125.638 120.400 -0.165 0.000 2.317 101 D HA 0.272 4.930 4.640 0.030 0.000 0.252 101 D C 1.020 177.208 176.300 -0.186 0.000 1.174 101 D CA -0.012 53.908 54.000 -0.134 0.000 0.866 101 D CB 0.913 41.667 40.800 -0.077 0.000 1.127 101 D HN 0.624 nan 8.370 nan 0.000 0.467 102 R N 1.380 121.770 120.500 -0.185 0.000 2.541 102 R HA 0.099 4.457 4.340 0.030 0.000 0.332 102 R C 0.203 176.510 176.300 0.011 0.000 0.951 102 R CA -0.008 55.977 56.100 -0.192 0.000 1.136 102 R CB -0.101 29.845 30.300 -0.591 0.000 1.449 102 R HN 0.389 nan 8.270 nan 0.000 0.531 103 T N -2.435 112.118 114.554 -0.002 0.000 3.041 103 T HA 0.117 4.486 4.350 0.030 0.000 0.276 103 T C 0.780 175.490 174.700 0.015 0.000 0.948 103 T CA 0.267 62.385 62.100 0.030 0.000 0.885 103 T CB 0.312 69.194 68.868 0.023 0.000 1.175 103 T HN 0.195 nan 8.240 nan 0.000 0.529 104 S N 1.829 117.529 115.700 0.000 0.000 2.596 104 S HA 0.220 4.708 4.470 0.030 0.000 0.260 104 S C 1.080 175.682 174.600 0.002 0.000 1.336 104 S CA -0.411 57.788 58.200 -0.002 0.000 0.993 104 S CB 0.288 63.483 63.200 -0.009 0.000 0.923 104 S HN 0.159 nan 8.310 nan 0.000 0.567 105 N N 1.104 119.804 118.700 0.000 0.000 2.364 105 N HA -0.057 4.701 4.740 0.030 0.000 0.183 105 N C 1.232 176.741 175.510 -0.002 0.000 1.022 105 N CA 0.872 53.922 53.050 -0.000 0.000 0.883 105 N CB -0.360 38.126 38.487 -0.001 0.000 0.965 105 N HN 0.620 nan 8.380 nan 0.000 0.438 106 E N 0.086 120.285 120.200 -0.003 0.000 2.371 106 E HA 0.040 4.409 4.350 0.030 0.000 0.194 106 E C 0.291 176.883 176.600 -0.013 0.000 1.012 106 E CA 0.014 56.411 56.400 -0.004 0.000 0.860 106 E CB -0.030 29.671 29.700 0.002 0.000 0.811 106 E HN 0.070 nan 8.360 nan 0.000 0.502 107 S N 0.363 116.058 115.700 -0.008 0.000 2.549 107 S HA 0.162 4.650 4.470 0.030 0.000 0.279 107 S C 0.961 175.553 174.600 -0.014 0.000 1.321 107 S CA -0.309 57.889 58.200 -0.004 0.000 1.054 107 S CB 0.415 63.631 63.200 0.027 0.000 0.899 107 S HN 0.124 nan 8.310 nan 0.000 0.497 108 L N 4.947 126.141 121.223 -0.048 0.000 2.640 108 L HA 0.230 4.589 4.340 0.030 0.000 0.230 108 L C 1.483 178.337 176.870 -0.026 0.000 1.123 108 L CA -0.005 54.779 54.840 -0.093 0.000 0.900 108 L CB -0.281 41.617 42.059 -0.267 0.000 1.146 108 L HN 0.746 nan 8.230 nan 0.000 0.484 109 F N 1.643 121.536 119.950 -0.094 0.000 2.161 109 F HA -0.293 4.252 4.527 0.030 0.000 0.300 109 F C 2.672 178.461 175.800 -0.018 0.000 1.089 109 F CA 1.782 59.743 58.000 -0.065 0.000 1.282 109 F CB -0.066 38.892 39.000 -0.070 0.000 1.010 109 F HN 0.181 nan 8.300 nan 0.000 0.485 110 S N -0.071 115.593 115.700 -0.059 0.000 2.474 110 S HA -0.144 4.344 4.470 0.030 0.000 0.235 110 S C 1.905 176.437 174.600 -0.113 0.000 0.997 110 S CA 0.807 58.941 58.200 -0.111 0.000 0.949 110 S CB -0.621 62.581 63.200 0.003 0.000 0.766 110 S HN 0.546 nan 8.310 nan 0.000 0.517 111 R N 0.766 121.214 120.500 -0.086 0.000 2.276 111 R HA 0.196 4.554 4.340 0.030 0.000 0.196 111 R C 0.528 176.823 176.300 -0.008 0.000 0.961 111 R CA 0.266 56.369 56.100 0.005 0.000 1.024 111 R CB -0.040 30.292 30.300 0.053 0.000 0.940 111 R HN 0.556 nan 8.270 nan 0.000 0.480 112 Q N 1.665 121.344 119.800 -0.202 0.000 2.837 112 Q HA -0.032 4.326 4.340 0.030 0.000 0.235 112 Q C 0.541 176.362 176.000 -0.298 0.000 1.348 112 Q CA -0.247 55.378 55.803 -0.296 0.000 0.990 112 Q CB 0.069 28.603 28.738 -0.339 0.000 1.570 112 Q HN 0.499 nan 8.270 nan 0.000 0.575 113 W N 2.991 124.238 121.300 -0.087 0.000 2.350 113 W HA -0.205 4.473 4.660 0.030 0.000 0.289 113 W C 0.731 177.224 176.519 -0.043 0.000 1.215 113 W CA 1.412 58.716 57.345 -0.068 0.000 1.236 113 W CB -0.477 28.978 29.460 -0.008 0.000 1.130 113 W HN 0.461 nan 8.180 nan 0.000 0.541 114 D N 1.163 121.092 120.400 -0.786 0.000 2.144 114 D HA -0.240 4.418 4.640 0.030 0.000 0.200 114 D C 1.935 178.106 176.300 -0.215 0.000 0.978 114 D CA 1.408 55.016 54.000 -0.655 0.000 0.833 114 D CB -0.874 39.288 40.800 -1.064 0.000 0.961 114 D HN 0.149 nan 8.370 nan 0.000 0.470 115 M N 0.838 120.313 119.600 -0.209 0.000 2.236 115 M HA 0.022 4.521 4.480 0.030 0.000 0.266 115 M C 1.625 177.967 176.300 0.070 0.000 1.070 115 M CA 0.946 56.239 55.300 -0.011 0.000 1.137 115 M CB -0.435 32.205 32.600 0.066 0.000 1.378 115 M HN -0.065 nan 8.290 nan 0.000 0.426 116 N N -0.353 118.294 118.700 -0.089 0.000 2.244 116 N HA -0.176 4.582 4.740 0.030 0.000 0.183 116 N C 1.605 177.163 175.510 0.080 0.000 1.016 116 N CA 0.991 54.040 53.050 -0.002 0.000 0.866 116 N CB -0.089 38.326 38.487 -0.120 0.000 0.980 116 N HN 0.212 nan 8.380 nan 0.000 0.430 117 K N 1.990 122.445 120.400 0.090 0.000 2.097 117 K HA -0.037 4.301 4.320 0.030 0.000 0.206 117 K C 1.897 178.551 176.600 0.090 0.000 1.049 117 K CA 0.788 57.144 56.287 0.115 0.000 0.933 117 K CB -0.179 32.434 32.500 0.189 0.000 0.717 117 K HN 0.374 nan 8.250 nan 0.000 0.442 118 I N -2.607 118.013 120.570 0.083 0.000 3.860 118 I HA 0.155 4.343 4.170 0.030 0.000 0.319 118 I C 0.616 176.777 176.117 0.073 0.000 1.279 118 I CA 0.747 62.092 61.300 0.075 0.000 1.220 118 I CB 0.151 38.187 38.000 0.061 0.000 1.027 118 I HN 0.028 nan 8.210 nan 0.000 0.428 119 T N -3.151 111.453 114.554 0.083 0.000 3.200 119 T HA 0.303 4.671 4.350 0.030 0.000 0.284 119 T C 0.316 175.061 174.700 0.075 0.000 1.009 119 T CA -0.418 61.717 62.100 0.059 0.000 0.907 119 T CB -0.538 68.330 68.868 0.001 0.000 1.120 119 T HN 0.322 nan 8.240 nan 0.000 0.534 120 N N 3.205 121.918 118.700 0.022 0.000 2.738 120 N HA -0.175 4.583 4.740 0.030 0.000 0.249 120 N C -0.469 175.040 175.510 -0.002 0.000 1.047 120 N CA 0.892 53.883 53.050 -0.099 0.000 0.707 120 N CB -1.772 36.437 38.487 -0.465 0.000 0.937 120 N HN 0.586 nan 8.380 nan 0.000 0.545 121 N N -1.971 116.791 118.700 0.103 0.000 2.754 121 N HA -0.198 4.560 4.740 0.030 0.000 0.248 121 N C 1.017 176.746 175.510 0.364 0.000 1.093 121 N CA 1.947 55.112 53.050 0.192 0.000 0.699 121 N CB -1.429 37.119 38.487 0.102 0.000 1.016 121 N HN 1.002 nan 8.380 nan 0.000 0.552 122 G N -1.670 107.395 108.800 0.442 0.000 2.176 122 G HA2 -0.289 3.689 3.960 0.030 0.000 0.253 122 G HA3 -0.289 3.689 3.960 0.030 0.000 0.253 122 G C 1.114 176.152 174.900 0.230 0.000 0.979 122 G CA 1.065 46.414 45.100 0.415 0.000 0.641 122 G HN 1.063 nan 8.290 nan 0.000 0.530 123 A N 0.893 123.800 122.820 0.145 0.000 1.972 123 A HA 0.209 4.547 4.320 0.030 0.000 0.219 123 A C 2.640 180.341 177.584 0.195 0.000 1.169 123 A CA 2.660 54.774 52.037 0.129 0.000 0.635 123 A CB -0.699 18.314 19.000 0.023 0.000 0.810 123 A HN 1.721 nan 8.150 nan 0.000 0.446 124 S N -1.477 114.323 115.700 0.167 0.000 2.474 124 S HA -0.136 4.352 4.470 0.030 0.000 0.235 124 S C 1.567 176.093 174.600 -0.124 0.000 0.997 124 S CA 0.991 59.229 58.200 0.063 0.000 0.949 124 S CB -0.826 62.374 63.200 0.001 0.000 0.766 124 S HN 0.559 nan 8.310 nan 0.000 0.517 125 Y N 2.287 122.600 120.300 0.022 0.000 2.574 125 Y HA 0.045 4.613 4.550 0.030 0.000 0.294 125 Y C 1.747 177.625 175.900 -0.037 0.000 1.142 125 Y CA 0.606 58.681 58.100 -0.040 0.000 1.314 125 Y CB -0.387 38.003 38.460 -0.116 0.000 0.991 125 Y HN 0.328 nan 8.280 nan 0.000 0.555 126 D N -0.564 119.894 120.400 0.096 0.000 2.355 126 D HA -0.060 4.598 4.640 0.030 0.000 0.218 126 D C 0.334 176.640 176.300 0.009 0.000 1.004 126 D CA 0.725 54.756 54.000 0.051 0.000 0.880 126 D CB 0.053 40.888 40.800 0.058 0.000 0.911 126 D HN 0.436 nan 8.370 nan 0.000 0.528 127 D N 0.411 120.800 120.400 -0.019 0.000 2.501 127 D HA 0.123 4.781 4.640 0.030 0.000 0.226 127 D C 0.706 176.948 176.300 -0.097 0.000 1.198 127 D CA -0.139 53.817 54.000 -0.073 0.000 0.830 127 D CB 0.972 41.696 40.800 -0.127 0.000 1.014 127 D HN 0.160 nan 8.370 nan 0.000 0.496 128 L N 1.559 122.746 121.223 -0.061 0.000 2.452 128 L HA 0.216 4.574 4.340 0.030 0.000 0.267 128 L C -1.771 175.044 176.870 -0.092 0.000 1.188 128 L CA -1.498 53.302 54.840 -0.066 0.000 0.821 128 L CB -0.112 41.943 42.059 -0.006 0.000 1.102 128 L HN -0.267 nan 8.230 nan 0.000 0.470 129 P HA -0.018 nan 4.420 nan 0.000 0.268 129 P C 0.081 177.324 177.300 -0.094 0.000 1.208 129 P CA -0.102 62.925 63.100 -0.121 0.000 0.777 129 P CB 0.604 32.231 31.700 -0.123 0.000 0.875 130 K N 1.044 121.380 120.400 -0.107 0.000 2.155 130 K HA -0.076 4.262 4.320 0.030 0.000 0.203 130 K C 0.337 176.726 176.600 -0.352 0.000 1.052 130 K CA 0.995 57.153 56.287 -0.216 0.000 0.948 130 K CB 0.081 32.440 32.500 -0.235 0.000 0.728 130 K HN 0.563 nan 8.250 nan 0.000 0.448 131 H N -1.020 118.041 119.070 -0.014 0.000 2.489 131 H HA 0.362 4.936 4.556 0.030 0.000 0.343 131 H C -1.162 174.157 175.328 -0.014 0.000 1.086 131 H CA -0.505 55.540 56.048 -0.005 0.000 1.198 131 H CB 1.947 31.716 29.762 0.011 0.000 1.490 131 H HN 0.084 nan 8.280 nan 0.000 0.504 132 A N 3.522 126.400 122.820 0.097 0.000 3.056 132 A HA 0.154 4.492 4.320 0.030 0.000 0.328 132 A C 0.614 178.231 177.584 0.056 0.000 1.233 132 A CA -0.667 51.402 52.037 0.054 0.000 0.965 132 A CB -0.233 18.788 19.000 0.036 0.000 1.123 132 A HN 0.646 nan 8.150 nan 0.000 0.502 133 N N 0.224 118.957 118.700 0.055 0.000 2.376 133 N HA -0.031 4.727 4.740 0.030 0.000 0.177 133 N C 0.253 175.780 175.510 0.029 0.000 1.024 133 N CA 0.694 53.768 53.050 0.039 0.000 0.893 133 N CB 0.114 38.621 38.487 0.033 0.000 0.980 133 N HN 0.485 nan 8.380 nan 0.000 0.439 134 T N 2.256 116.828 114.554 0.029 0.000 2.853 134 T HA 0.118 4.486 4.350 0.030 0.000 0.298 134 T C 0.425 175.150 174.700 0.042 0.000 0.978 134 T CA 0.154 62.273 62.100 0.030 0.000 1.152 134 T CB 0.701 69.585 68.868 0.026 0.000 0.914 134 T HN -0.119 nan 8.240 nan 0.000 0.539 135 K N 3.047 123.474 120.400 0.044 0.000 2.201 135 K HA 0.471 4.809 4.320 0.030 0.000 0.278 135 K C -0.226 176.427 176.600 0.088 0.000 1.027 135 K CA -0.279 56.044 56.287 0.061 0.000 0.909 135 K CB 0.729 33.259 32.500 0.050 0.000 1.062 135 K HN 0.498 nan 8.250 nan 0.000 0.465 136 I N 2.713 123.357 120.570 0.124 0.000 2.321 136 I HA 0.339 4.527 4.170 0.030 0.000 0.291 136 I C -0.084 176.156 176.117 0.204 0.000 0.998 136 I CA -0.903 60.483 61.300 0.142 0.000 1.227 136 I CB 1.695 39.776 38.000 0.135 0.000 1.368 136 I HN 0.554 nan 8.210 nan 0.000 0.466 137 A N 8.086 131.030 122.820 0.206 0.000 2.309 137 A HA 0.761 5.099 4.320 0.030 0.000 0.298 137 A C -0.395 177.356 177.584 0.277 0.000 1.165 137 A CA -0.339 51.891 52.037 0.320 0.000 0.821 137 A CB 0.337 19.503 19.000 0.276 0.000 1.102 137 A HN 0.702 nan 8.150 nan 0.000 0.500 138 I N 3.035 123.812 120.570 0.345 0.000 2.389 138 I HA 0.317 4.505 4.170 0.030 0.000 0.288 138 I C -0.732 175.577 176.117 0.319 0.000 0.999 138 I CA -0.213 61.241 61.300 0.257 0.000 1.129 138 I CB 1.710 39.825 38.000 0.192 0.000 1.288 138 I HN 0.491 nan 8.210 nan 0.000 0.444 139 I N 6.078 126.800 120.570 0.254 0.000 2.306 139 I HA 0.369 4.557 4.170 0.030 0.000 0.288 139 I C -0.191 176.089 176.117 0.272 0.000 1.036 139 I CA 0.232 61.693 61.300 0.269 0.000 1.221 139 I CB 0.658 38.768 38.000 0.183 0.000 1.385 139 I HN 0.659 nan 8.210 nan 0.000 0.472 140 D N 2.257 122.848 120.400 0.318 0.000 3.650 140 D HA 0.070 4.728 4.640 0.030 0.000 0.341 140 D C 0.779 177.334 176.300 0.425 0.000 1.479 140 D CA 0.035 54.252 54.000 0.363 0.000 0.963 140 D CB 1.317 42.277 40.800 0.267 0.000 1.449 140 D HN 0.408 nan 8.370 nan 0.000 0.601 141 T N -1.265 113.472 114.554 0.306 0.000 3.113 141 T HA 0.476 4.844 4.350 0.030 0.000 0.256 141 T C 0.986 175.816 174.700 0.216 0.000 1.131 141 T CA 1.243 63.501 62.100 0.263 0.000 1.074 141 T CB 0.132 69.010 68.868 0.016 0.000 0.944 141 T HN 0.823 nan 8.240 nan 0.000 0.516 142 G N -0.270 108.649 108.800 0.198 0.000 2.343 142 G HA2 0.286 4.264 3.960 0.030 0.000 0.562 142 G HA3 0.286 4.264 3.960 0.030 0.000 0.562 142 G C -1.447 173.535 174.900 0.136 0.000 1.269 142 G CA -0.428 44.771 45.100 0.165 0.000 1.011 142 G HN 1.024 nan 8.290 nan 0.000 0.498 143 V N 0.304 120.287 119.914 0.115 0.000 3.048 143 V HA 0.751 4.889 4.120 0.030 0.000 0.303 143 V C -0.015 176.076 176.094 -0.004 0.000 1.214 143 V CA -0.203 62.150 62.300 0.088 0.000 0.984 143 V CB 1.974 33.943 31.823 0.243 0.000 1.054 143 V HN 1.344 nan 8.190 nan 0.000 0.430 144 M N 6.304 125.898 119.600 -0.011 0.000 2.557 144 M HA 0.262 4.760 4.480 0.030 0.000 0.328 144 M C 1.310 177.553 176.300 -0.095 0.000 1.423 144 M CA -0.138 55.137 55.300 -0.042 0.000 1.418 144 M CB 0.110 32.718 32.600 0.013 0.000 1.381 144 M HN 0.820 nan 8.290 nan 0.000 0.467 145 K N 2.173 122.390 120.400 -0.305 0.000 2.280 145 K HA -0.120 4.219 4.320 0.030 0.000 0.202 145 K C 0.258 176.684 176.600 -0.290 0.000 1.047 145 K CA 1.287 57.204 56.287 -0.618 0.000 0.942 145 K CB -0.103 31.578 32.500 -1.364 0.000 0.739 145 K HN 0.560 nan 8.250 nan 0.000 0.457 146 N N 0.872 119.478 118.700 -0.157 0.000 2.268 146 N HA -0.040 4.718 4.740 0.030 0.000 0.204 146 N C -0.495 175.002 175.510 -0.022 0.000 1.124 146 N CA 0.017 53.020 53.050 -0.078 0.000 0.838 146 N CB -0.103 38.333 38.487 -0.085 0.000 0.994 146 N HN 0.306 nan 8.380 nan 0.000 0.489 147 H N 1.869 120.892 119.070 -0.079 0.000 2.964 147 H HA -0.013 4.561 4.556 0.030 0.000 0.328 147 H C 0.389 175.699 175.328 -0.031 0.000 1.030 147 H CA 0.493 56.499 56.048 -0.070 0.000 1.445 147 H CB 1.017 30.733 29.762 -0.076 0.000 1.449 147 H HN 0.023 nan 8.280 nan 0.000 0.581 148 D N 3.325 123.721 120.400 -0.008 0.000 2.158 148 D HA -0.155 4.503 4.640 0.030 0.000 0.197 148 D C 1.019 177.451 176.300 0.219 0.000 0.995 148 D CA 1.264 55.314 54.000 0.082 0.000 0.846 148 D CB 0.100 40.900 40.800 0.001 0.000 0.941 148 D HN 0.625 nan 8.370 nan 0.000 0.456 149 D N -0.753 119.909 120.400 0.437 0.000 2.347 149 D HA 0.041 4.700 4.640 0.030 0.000 0.213 149 D C 1.778 178.166 176.300 0.147 0.000 0.985 149 D CA 0.248 54.392 54.000 0.241 0.000 0.879 149 D CB 0.290 41.220 40.800 0.216 0.000 0.919 149 D HN 0.282 nan 8.370 nan 0.000 0.526 150 L N -0.029 121.304 121.223 0.183 0.000 2.749 150 L HA 0.140 4.498 4.340 0.030 0.000 0.242 150 L C 2.136 179.175 176.870 0.282 0.000 1.103 150 L CA -0.079 54.901 54.840 0.233 0.000 0.906 150 L CB 0.174 42.362 42.059 0.215 0.000 1.228 150 L HN -0.073 nan 8.230 nan 0.000 0.517 151 K N 0.422 120.931 120.400 0.180 0.000 2.103 151 K HA -0.225 4.113 4.320 0.030 0.000 0.207 151 K C 1.572 178.256 176.600 0.140 0.000 1.048 151 K CA 2.140 58.505 56.287 0.131 0.000 0.930 151 K CB -0.376 32.163 32.500 0.065 0.000 0.716 151 K HN 0.114 nan 8.250 nan 0.000 0.444 152 N N 1.111 119.884 118.700 0.123 0.000 2.244 152 N HA -0.095 4.663 4.740 0.030 0.000 0.183 152 N C 1.074 176.639 175.510 0.092 0.000 1.016 152 N CA 1.109 54.212 53.050 0.089 0.000 0.866 152 N CB -0.019 38.509 38.487 0.069 0.000 0.980 152 N HN 0.252 nan 8.380 nan 0.000 0.430 153 N N -0.691 118.103 118.700 0.156 0.000 2.412 153 N HA -0.011 4.747 4.740 0.030 0.000 0.184 153 N C -0.586 174.881 175.510 -0.071 0.000 1.101 153 N CA -0.066 53.076 53.050 0.153 0.000 0.881 153 N CB -0.167 38.515 38.487 0.326 0.000 0.969 153 N HN 0.250 nan 8.380 nan 0.000 0.459 154 F N 1.620 121.389 119.950 -0.301 0.000 2.504 154 F HA 0.113 4.658 4.527 0.029 0.000 0.369 154 F C 0.804 176.324 175.800 -0.467 0.000 1.082 154 F CA -0.373 57.197 58.000 -0.715 0.000 1.216 154 F CB 0.648 39.419 39.000 -0.382 0.000 1.108 154 F HN -0.227 nan 8.300 nan 0.000 0.554 155 S N 3.771 118.682 115.700 -1.315 0.000 2.499 155 S HA 0.162 4.650 4.470 0.030 0.000 0.279 155 S C 1.064 174.961 174.600 -1.171 0.000 1.219 155 S CA -0.173 57.481 58.200 -0.910 0.000 1.062 155 S CB 0.950 63.800 63.200 -0.584 0.000 0.978 155 S HN 0.847 nan 8.310 nan 0.000 0.489 156 T N 1.275 115.462 114.554 -0.611 0.000 3.163 156 T HA 0.033 4.401 4.350 0.030 0.000 0.260 156 T C 0.448 174.980 174.700 -0.279 0.000 1.156 156 T CA 0.482 62.356 62.100 -0.377 0.000 1.072 156 T CB -0.278 68.482 68.868 -0.181 0.000 0.937 156 T HN 0.561 nan 8.240 nan 0.000 0.528 157 D N 1.556 121.774 120.400 -0.303 0.000 2.349 157 D HA 0.135 4.793 4.640 0.030 0.000 0.224 157 D C 0.452 176.614 176.300 -0.231 0.000 1.029 157 D CA 0.103 54.002 54.000 -0.169 0.000 0.879 157 D CB -0.034 40.694 40.800 -0.120 0.000 0.906 157 D HN 0.350 nan 8.370 nan 0.000 0.528 158 S N 0.885 116.355 115.700 -0.384 0.000 2.558 158 S HA 0.101 4.589 4.470 0.030 0.000 0.288 158 S C 0.556 175.034 174.600 -0.203 0.000 1.318 158 S CA 0.295 58.243 58.200 -0.421 0.000 1.056 158 S CB 1.026 64.049 63.200 -0.295 0.000 0.853 158 S HN 0.077 nan 8.310 nan 0.000 0.505 159 K N 1.376 121.599 120.400 -0.294 0.000 2.443 159 K HA 0.382 4.720 4.320 0.030 0.000 0.251 159 K C -0.874 175.743 176.600 0.029 0.000 0.972 159 K CA -0.929 55.325 56.287 -0.053 0.000 0.833 159 K CB 1.237 33.762 32.500 0.042 0.000 1.317 159 K HN 0.473 nan 8.250 nan 0.000 0.441 160 N N 2.109 120.829 118.700 0.034 0.000 2.425 160 N HA 0.169 4.927 4.740 0.030 0.000 0.268 160 N C -0.136 175.391 175.510 0.028 0.000 0.991 160 N CA -0.397 52.679 53.050 0.044 0.000 0.931 160 N CB 0.701 39.197 38.487 0.015 0.000 1.130 160 N HN 0.477 nan 8.380 nan 0.000 0.493 161 L N 2.757 124.012 121.223 0.053 0.000 2.640 161 L HA 0.273 4.631 4.340 0.030 0.000 0.230 161 L C -0.049 176.709 176.870 -0.187 0.000 1.123 161 L CA 0.145 55.004 54.840 0.030 0.000 0.900 161 L CB -0.249 41.905 42.059 0.158 0.000 1.146 161 L HN 0.398 nan 8.230 nan 0.000 0.484 162 V N 3.576 123.326 119.914 -0.273 0.000 2.479 162 V HA 0.121 4.259 4.120 0.030 0.000 0.281 162 V C -1.615 174.198 176.094 -0.469 0.000 1.031 162 V CA -0.910 61.011 62.300 -0.631 0.000 1.038 162 V CB 0.418 32.048 31.823 -0.321 0.000 0.981 162 V HN 0.137 nan 8.190 nan 0.000 0.478 163 P HA 0.180 nan 4.420 nan 0.000 0.276 163 P C -0.329 176.898 177.300 -0.122 0.000 1.261 163 P CA -0.769 62.206 63.100 -0.209 0.000 0.800 163 P CB 0.838 32.505 31.700 -0.055 0.000 1.066 164 L N 2.059 123.257 121.223 -0.041 0.000 2.578 164 L HA -0.009 4.349 4.340 0.030 0.000 0.279 164 L C 0.763 177.647 176.870 0.024 0.000 1.227 164 L CA 1.147 55.983 54.840 -0.006 0.000 0.900 164 L CB -1.249 40.815 42.059 0.009 0.000 1.144 164 L HN 0.444 nan 8.230 nan 0.000 0.496 165 N N 2.365 121.086 118.700 0.034 0.000 2.948 165 N HA -0.175 4.583 4.740 0.030 0.000 0.239 165 N C 0.759 176.324 175.510 0.091 0.000 0.954 165 N CA 1.183 54.272 53.050 0.066 0.000 0.941 165 N CB -1.910 36.626 38.487 0.082 0.000 1.101 165 N HN 1.337 nan 8.380 nan 0.000 0.579 166 G N 0.869 109.706 108.800 0.062 0.000 2.582 166 G HA2 -0.357 3.621 3.960 0.030 0.000 0.300 166 G HA3 -0.357 3.621 3.960 0.030 0.000 0.300 166 G C 0.024 175.129 174.900 0.342 0.000 1.300 166 G CA 0.414 45.597 45.100 0.139 0.000 0.959 166 G HN 0.469 nan 8.290 nan 0.000 0.548 167 F N 3.345 123.496 119.950 0.334 0.000 2.571 167 F HA 0.378 4.919 4.527 0.023 0.000 0.390 167 F C 1.735 177.533 175.800 -0.003 0.000 1.043 167 F CA 0.590 58.712 58.000 0.203 0.000 1.164 167 F CB 0.182 39.219 39.000 0.062 0.000 1.049 167 F HN 0.534 nan 8.300 nan 0.000 0.552 168 R N 4.030 124.084 120.500 -0.744 0.000 3.502 168 R HA -0.218 4.140 4.340 0.030 0.000 0.266 168 R C 1.141 177.345 176.300 -0.161 0.000 1.077 168 R CA 0.808 56.381 56.100 -0.878 0.000 0.718 168 R CB -2.534 27.189 30.300 -0.961 0.000 1.120 168 R HN 1.380 nan 8.270 nan 0.000 0.457 169 G N -1.231 107.587 108.800 0.029 0.000 2.180 169 G HA2 -0.436 3.542 3.960 0.030 0.000 0.263 169 G HA3 -0.436 3.542 3.960 0.030 0.000 0.263 169 G C 0.815 175.777 174.900 0.103 0.000 0.989 169 G CA 1.649 46.825 45.100 0.127 0.000 0.692 169 G HN 0.705 nan 8.290 nan 0.000 0.526 170 T N -1.920 112.694 114.554 0.100 0.000 3.100 170 T HA 0.307 4.675 4.350 0.030 0.000 0.253 170 T C 0.705 175.473 174.700 0.114 0.000 1.118 170 T CA 0.937 63.103 62.100 0.110 0.000 1.058 170 T CB 0.021 68.967 68.868 0.131 0.000 0.953 170 T HN 0.703 nan 8.240 nan 0.000 0.515 171 E N 1.942 122.215 120.200 0.122 0.000 2.376 171 E HA 0.271 4.639 4.350 0.030 0.000 0.236 171 E C -2.302 174.346 176.600 0.079 0.000 0.962 171 E CA -2.515 53.947 56.400 0.105 0.000 0.768 171 E CB 1.624 31.400 29.700 0.127 0.000 1.236 171 E HN 0.162 nan 8.360 nan 0.000 0.431 172 P HA -0.253 nan 4.420 nan 0.000 0.220 172 P C 1.223 178.549 177.300 0.044 0.000 1.148 172 P CA 1.221 64.352 63.100 0.052 0.000 0.803 172 P CB 0.260 31.988 31.700 0.046 0.000 0.782 173 E N 0.201 120.428 120.200 0.045 0.000 2.268 173 E HA -0.135 4.233 4.350 0.030 0.000 0.195 173 E C 0.325 176.946 176.600 0.036 0.000 0.995 173 E CA 0.875 57.298 56.400 0.039 0.000 0.836 173 E CB -0.831 28.893 29.700 0.040 0.000 0.763 173 E HN 0.236 nan 8.360 nan 0.000 0.491 174 E N 1.793 122.017 120.200 0.040 0.000 2.166 174 E HA 0.041 4.409 4.350 0.030 0.000 0.279 174 E C 0.723 177.330 176.600 0.013 0.000 1.095 174 E CA 0.383 56.798 56.400 0.025 0.000 0.888 174 E CB 1.220 30.933 29.700 0.022 0.000 1.041 174 E HN 0.344 nan 8.360 nan 0.000 0.414 175 T N -0.328 114.231 114.554 0.007 0.000 3.057 175 T HA 0.151 4.519 4.350 0.030 0.000 0.254 175 T C 1.330 176.023 174.700 -0.011 0.000 1.094 175 T CA 0.426 62.528 62.100 0.003 0.000 1.088 175 T CB 0.195 69.068 68.868 0.008 0.000 0.934 175 T HN 0.566 nan 8.240 nan 0.000 0.497 176 G N 1.671 110.455 108.800 -0.028 0.000 2.159 176 G HA2 -0.243 3.735 3.960 0.030 0.000 0.256 176 G HA3 -0.243 3.735 3.960 0.030 0.000 0.256 176 G C -0.202 174.670 174.900 -0.047 0.000 0.977 176 G CA 0.050 45.121 45.100 -0.048 0.000 0.652 176 G HN 0.808 nan 8.290 nan 0.000 0.531 177 D N 0.671 121.054 120.400 -0.029 0.000 2.472 177 D HA 0.279 4.937 4.640 0.030 0.000 0.248 177 D C 1.957 178.224 176.300 -0.055 0.000 1.174 177 D CA 0.577 54.560 54.000 -0.028 0.000 0.883 177 D CB 1.122 41.926 40.800 0.007 0.000 1.149 177 D HN 0.766 nan 8.370 nan 0.000 0.488 178 V N 2.095 121.930 119.914 -0.130 0.000 2.913 178 V HA -0.105 4.033 4.120 0.030 0.000 0.260 178 V C 1.189 177.145 176.094 -0.230 0.000 1.098 178 V CA 1.343 63.519 62.300 -0.206 0.000 1.121 178 V CB -1.010 30.637 31.823 -0.294 0.000 0.714 178 V HN 0.613 nan 8.190 nan 0.000 0.487 179 H N -0.487 118.589 119.070 0.011 0.000 2.586 179 H HA 0.290 4.864 4.556 0.031 0.000 0.273 179 H C 0.324 175.675 175.328 0.038 0.000 0.997 179 H CA 0.217 56.278 56.048 0.021 0.000 1.177 179 H CB 0.387 30.161 29.762 0.020 0.000 1.471 179 H HN 0.394 nan 8.280 nan 0.000 0.538 180 D N 1.783 122.253 120.400 0.115 0.000 2.402 180 D HA -0.008 4.650 4.640 0.030 0.000 0.235 180 D C 0.815 177.167 176.300 0.085 0.000 1.226 180 D CA -0.234 53.818 54.000 0.087 0.000 0.918 180 D CB 0.635 41.468 40.800 0.054 0.000 1.043 180 D HN 0.228 nan 8.370 nan 0.000 0.506 181 V N 1.504 121.481 119.914 0.105 0.000 3.121 181 V HA 0.311 4.449 4.120 0.030 0.000 0.344 181 V C 0.568 176.714 176.094 0.086 0.000 1.390 181 V CA -1.020 61.350 62.300 0.116 0.000 1.177 181 V CB -0.867 31.058 31.823 0.170 0.000 1.163 181 V HN 0.235 nan 8.190 nan 0.000 0.484 182 N N 2.361 121.091 118.700 0.049 0.000 2.454 182 N HA 0.054 4.812 4.740 0.030 0.000 0.254 182 N C -0.418 175.122 175.510 0.049 0.000 1.228 182 N CA 0.383 53.447 53.050 0.022 0.000 0.900 182 N CB 0.814 39.305 38.487 0.008 0.000 1.089 182 N HN 0.504 nan 8.380 nan 0.000 0.449 183 D N 1.554 121.977 120.400 0.038 0.000 2.316 183 D HA 0.221 4.879 4.640 0.030 0.000 0.245 183 D C 0.476 176.799 176.300 0.038 0.000 1.171 183 D CA -0.198 53.832 54.000 0.050 0.000 0.856 183 D CB 0.644 41.466 40.800 0.035 0.000 1.090 183 D HN 0.404 nan 8.370 nan 0.000 0.476 184 R N 2.529 123.060 120.500 0.052 0.000 2.090 184 R HA 0.142 4.501 4.340 0.030 0.000 0.219 184 R C 1.756 178.070 176.300 0.023 0.000 1.100 184 R CA 0.990 57.115 56.100 0.040 0.000 0.991 184 R CB 0.110 30.445 30.300 0.058 0.000 0.893 184 R HN 0.356 nan 8.270 nan 0.000 0.443 185 K N -1.563 118.844 120.400 0.013 0.000 2.166 185 K HA 0.196 4.534 4.320 0.030 0.000 0.201 185 K C 0.933 177.527 176.600 -0.009 0.000 1.052 185 K CA 1.000 57.275 56.287 -0.019 0.000 0.969 185 K CB 0.400 32.848 32.500 -0.087 0.000 0.761 185 K HN 0.364 nan 8.250 nan 0.000 0.459 186 G N 0.292 109.094 108.800 0.004 0.000 2.259 186 G HA2 -0.292 3.686 3.960 0.030 0.000 0.217 186 G HA3 -0.292 3.686 3.960 0.030 0.000 0.217 186 G C 0.838 175.740 174.900 0.004 0.000 1.001 186 G CA 0.379 45.480 45.100 0.003 0.000 0.627 186 G HN 0.440 nan 8.290 nan 0.000 0.501 187 H N 1.395 120.412 119.070 -0.087 0.000 2.353 187 H HA -0.064 4.511 4.556 0.032 0.000 0.300 187 H C 2.670 177.960 175.328 -0.064 0.000 1.090 187 H CA 2.479 58.471 56.048 -0.093 0.000 1.327 187 H CB -0.491 29.176 29.762 -0.157 0.000 1.383 187 H HN 0.447 nan 8.280 nan 0.000 0.508 188 G N -0.670 108.118 108.800 -0.020 0.000 2.443 188 G HA2 -0.206 3.772 3.960 0.030 0.000 0.219 188 G HA3 -0.206 3.772 3.960 0.030 0.000 0.219 188 G C 1.735 176.580 174.900 -0.092 0.000 1.131 188 G CA 1.037 46.120 45.100 -0.028 0.000 0.775 188 G HN 0.393 nan 8.290 nan 0.000 0.547 189 T N 1.306 115.809 114.554 -0.086 0.000 2.821 189 T HA -0.054 4.314 4.350 0.030 0.000 0.267 189 T C 2.534 177.118 174.700 -0.193 0.000 1.046 189 T CA 1.188 63.219 62.100 -0.115 0.000 1.139 189 T CB -0.182 68.642 68.868 -0.074 0.000 0.871 189 T HN 0.225 nan 8.240 nan 0.000 0.454 190 M N 0.477 119.956 119.600 -0.201 0.000 2.132 190 M HA -0.064 4.435 4.480 0.030 0.000 0.263 190 M C 2.441 178.592 176.300 -0.248 0.000 1.065 190 M CA 1.207 56.376 55.300 -0.218 0.000 1.122 190 M CB -0.577 31.892 32.600 -0.218 0.000 1.365 190 M HN 0.079 nan 8.290 nan 0.000 0.411 191 V N -0.322 119.408 119.914 -0.307 0.000 2.358 191 V HA -0.216 3.922 4.120 0.030 0.000 0.246 191 V C 2.348 178.302 176.094 -0.233 0.000 1.047 191 V CA 1.982 64.131 62.300 -0.251 0.000 1.035 191 V CB -0.609 31.076 31.823 -0.230 0.000 0.658 191 V HN 0.423 nan 8.190 nan 0.000 0.452 192 S N 0.615 116.138 115.700 -0.294 0.000 2.382 192 S HA -0.134 4.354 4.470 0.030 0.000 0.228 192 S C 2.078 176.416 174.600 -0.436 0.000 1.027 192 S CA 1.298 59.201 58.200 -0.495 0.000 0.991 192 S CB -0.664 62.142 63.200 -0.657 0.000 0.823 192 S HN 0.700 nan 8.310 nan 0.000 0.469 193 G N 1.468 110.083 108.800 -0.309 0.000 2.422 193 G HA2 -0.210 3.768 3.960 0.030 0.000 0.218 193 G HA3 -0.210 3.768 3.960 0.030 0.000 0.218 193 G C 1.372 176.178 174.900 -0.157 0.000 1.146 193 G CA 0.563 45.526 45.100 -0.228 0.000 0.769 193 G HN 0.358 nan 8.290 nan 0.000 0.547 194 Q N 0.305 120.015 119.800 -0.149 0.000 2.167 194 Q HA -0.089 4.269 4.340 0.030 0.000 0.202 194 Q C 2.837 178.797 176.000 -0.067 0.000 0.970 194 Q CA 1.828 57.574 55.803 -0.095 0.000 0.855 194 Q CB -0.609 28.074 28.738 -0.092 0.000 0.911 194 Q HN 0.713 nan 8.270 nan 0.000 0.438 195 T N -3.546 110.944 114.554 -0.106 0.000 3.010 195 T HA 0.114 4.482 4.350 0.030 0.000 0.252 195 T C 1.639 176.314 174.700 -0.042 0.000 1.047 195 T CA 0.827 62.888 62.100 -0.064 0.000 1.140 195 T CB 0.085 68.903 68.868 -0.083 0.000 0.885 195 T HN 0.048 nan 8.240 nan 0.000 0.464 196 S N 0.587 116.221 115.700 -0.110 0.000 2.847 196 S HA 0.644 5.132 4.470 0.030 0.000 0.254 196 S C 0.642 175.238 174.600 -0.007 0.000 1.039 196 S CA -0.315 57.865 58.200 -0.033 0.000 1.113 196 S CB 0.535 63.706 63.200 -0.049 0.000 1.092 196 S HN 0.808 nan 8.310 nan 0.000 0.620 197 A N 2.591 125.382 122.820 -0.048 0.000 2.520 197 A HA 0.482 4.820 4.320 0.030 0.000 0.245 197 A C 0.323 177.908 177.584 0.003 0.000 1.072 197 A CA 0.190 52.214 52.037 -0.021 0.000 0.761 197 A CB -0.098 18.883 19.000 -0.032 0.000 1.004 197 A HN 0.250 nan 8.150 nan 0.000 0.499 198 N N 1.442 120.156 118.700 0.025 0.000 2.725 198 N HA 0.473 5.232 4.740 0.030 0.000 0.248 198 N C 0.010 175.530 175.510 0.016 0.000 1.402 198 N CA 0.546 53.593 53.050 -0.005 0.000 0.766 198 N CB 0.720 39.209 38.487 0.002 0.000 1.223 198 N HN 0.847 nan 8.380 nan 0.000 0.515 199 G N 1.134 109.946 108.800 0.020 0.000 3.349 199 G HA2 0.104 4.082 3.960 0.030 0.000 0.155 199 G HA3 0.104 4.082 3.960 0.030 0.000 0.155 199 G C 0.284 175.201 174.900 0.028 0.000 1.219 199 G CA -0.240 44.888 45.100 0.047 0.000 1.356 199 G HN 0.190 nan 8.290 nan 0.000 0.687 200 K N -0.701 119.740 120.400 0.070 0.000 2.057 200 K HA 0.165 4.503 4.320 0.030 0.000 0.206 200 K C 0.715 177.278 176.600 -0.062 0.000 1.050 200 K CA 0.558 56.842 56.287 -0.005 0.000 0.935 200 K CB -0.082 32.410 32.500 -0.013 0.000 0.715 200 K HN 0.148 nan 8.250 nan 0.000 0.439 201 L N 1.155 122.361 121.223 -0.028 0.000 2.343 201 L HA 0.275 4.633 4.340 0.030 0.000 0.275 201 L C -0.866 176.010 176.870 0.009 0.000 1.056 201 L CA -0.360 54.462 54.840 -0.031 0.000 0.804 201 L CB 1.034 43.099 42.059 0.009 0.000 1.203 201 L HN -0.040 nan 8.230 nan 0.000 0.440 202 I N 3.552 124.145 120.570 0.038 0.000 2.436 202 I HA 0.416 4.604 4.170 0.030 0.000 0.289 202 I C 0.657 176.806 176.117 0.053 0.000 1.010 202 I CA -0.373 60.908 61.300 -0.032 0.000 1.098 202 I CB 0.885 38.733 38.000 -0.253 0.000 1.266 202 I HN 0.671 nan 8.210 nan 0.000 0.434 203 G N 4.223 113.042 108.800 0.031 0.000 2.588 203 G HA2 0.404 4.382 3.960 0.030 0.000 0.281 203 G HA3 0.404 4.382 3.960 0.030 0.000 0.281 203 G C 0.936 175.944 174.900 0.181 0.000 1.236 203 G CA -0.423 44.717 45.100 0.067 0.000 0.969 203 G HN 0.368 nan 8.290 nan 0.000 0.504 204 V N 0.427 120.424 119.914 0.139 0.000 2.427 204 V HA 0.077 4.215 4.120 0.030 0.000 0.248 204 V C 1.928 178.123 176.094 0.168 0.000 1.051 204 V CA 2.100 64.493 62.300 0.155 0.000 1.048 204 V CB -0.355 31.509 31.823 0.068 0.000 0.666 204 V HN 0.801 nan 8.190 nan 0.000 0.456 205 A N 0.405 123.299 122.820 0.123 0.000 3.064 205 A HA 0.538 4.876 4.320 0.030 0.000 0.339 205 A C -1.487 176.159 177.584 0.103 0.000 1.078 205 A CA -0.994 51.107 52.037 0.107 0.000 0.869 205 A CB 0.356 19.397 19.000 0.069 0.000 1.067 205 A HN 0.314 nan 8.150 nan 0.000 0.480 206 P HA -0.073 nan 4.420 nan 0.000 0.230 206 P C 0.277 177.609 177.300 0.053 0.000 1.158 206 P CA 0.992 64.125 63.100 0.056 0.000 0.769 206 P CB 0.300 31.988 31.700 -0.019 0.000 0.807 207 N N -0.630 118.105 118.700 0.059 0.000 2.205 207 N HA 0.056 4.814 4.740 0.030 0.000 0.201 207 N C 0.033 175.578 175.510 0.058 0.000 1.128 207 N CA 0.027 53.105 53.050 0.047 0.000 0.867 207 N CB -0.218 38.285 38.487 0.027 0.000 0.996 207 N HN 0.182 nan 8.380 nan 0.000 0.503 208 N N 1.068 119.814 118.700 0.076 0.000 2.518 208 N HA 0.126 4.884 4.740 0.030 0.000 0.283 208 N C -0.117 175.463 175.510 0.118 0.000 1.119 208 N CA -0.201 52.898 53.050 0.083 0.000 0.983 208 N CB 0.993 39.529 38.487 0.082 0.000 1.139 208 N HN -0.215 nan 8.380 nan 0.000 0.465 209 K N 1.705 122.153 120.400 0.080 0.000 2.270 209 K HA 0.268 4.606 4.320 0.030 0.000 0.276 209 K C -0.479 176.193 176.600 0.120 0.000 1.023 209 K CA -0.192 56.124 56.287 0.049 0.000 0.955 209 K CB 0.189 32.661 32.500 -0.047 0.000 0.975 209 K HN 0.578 nan 8.250 nan 0.000 0.471 210 F N -1.781 118.162 119.950 -0.013 0.000 2.538 210 F HA 0.595 5.139 4.527 0.030 0.000 0.325 210 F C -0.349 175.402 175.800 -0.082 0.000 1.066 210 F CA -0.851 57.147 58.000 -0.003 0.000 0.946 210 F CB 1.606 40.630 39.000 0.040 0.000 1.199 210 F HN 0.169 nan 8.300 nan 0.000 0.473 211 T N 4.333 118.908 114.554 0.035 0.000 2.809 211 T HA 0.438 4.806 4.350 0.030 0.000 0.284 211 T C -0.682 174.020 174.700 0.003 0.000 0.992 211 T CA -0.404 61.581 62.100 -0.191 0.000 0.957 211 T CB 1.256 70.049 68.868 -0.125 0.000 0.942 211 T HN 0.762 nan 8.240 nan 0.000 0.439 212 M N 3.759 123.326 119.600 -0.056 0.000 2.233 212 M HA 0.476 4.974 4.480 0.030 0.000 0.355 212 M C -1.864 174.318 176.300 -0.195 0.000 1.191 212 M CA -0.733 54.637 55.300 0.117 0.000 1.101 212 M CB 0.165 32.960 32.600 0.325 0.000 1.592 212 M HN 0.555 nan 8.290 nan 0.000 0.461 213 Y N 4.136 124.541 120.300 0.176 0.000 2.376 213 Y HA 0.457 5.025 4.550 0.030 0.000 0.326 213 Y C -0.148 175.853 175.900 0.168 0.000 0.970 213 Y CA -0.601 57.585 58.100 0.143 0.000 1.248 213 Y CB 0.959 39.489 38.460 0.118 0.000 1.117 213 Y HN 0.610 nan 8.280 nan 0.000 0.476 214 R N 2.692 123.335 120.500 0.238 0.000 2.267 214 R HA 0.362 4.720 4.340 0.030 0.000 0.319 214 R C 0.211 176.647 176.300 0.226 0.000 1.067 214 R CA -0.033 56.207 56.100 0.234 0.000 0.936 214 R CB 0.508 30.915 30.300 0.178 0.000 1.006 214 R HN 0.651 nan 8.270 nan 0.000 0.452 215 V N 1.777 121.856 119.914 0.275 0.000 3.253 215 V HA 0.447 4.585 4.120 0.030 0.000 0.320 215 V C -0.674 175.498 176.094 0.130 0.000 1.442 215 V CA -0.413 62.025 62.300 0.229 0.000 1.097 215 V CB -0.313 31.607 31.823 0.162 0.000 1.008 215 V HN 0.448 nan 8.190 nan 0.000 0.463 216 F N 0.231 120.330 119.950 0.249 0.000 2.565 216 F HA 0.894 5.438 4.527 0.029 0.000 0.313 216 F C 1.114 177.013 175.800 0.165 0.000 1.091 216 F CA -0.003 58.127 58.000 0.217 0.000 0.915 216 F CB 2.143 41.212 39.000 0.115 0.000 1.208 216 F HN 0.104 nan 8.300 nan 0.000 0.453 217 G N 0.329 109.345 108.800 0.358 0.000 3.380 217 G HA2 0.196 4.174 3.960 0.030 0.000 0.188 217 G HA3 0.196 4.174 3.960 0.030 0.000 0.188 217 G C 0.501 175.522 174.900 0.201 0.000 1.892 217 G CA -0.062 45.172 45.100 0.224 0.000 0.912 217 G HN 0.521 nan 8.290 nan 0.000 0.609 218 S N -0.183 115.610 115.700 0.154 0.000 2.523 218 S HA 0.308 4.796 4.470 0.030 0.000 0.217 218 S C 1.059 175.715 174.600 0.093 0.000 0.996 218 S CA -0.030 58.232 58.200 0.104 0.000 0.921 218 S CB 0.344 63.590 63.200 0.076 0.000 0.829 218 S HN 0.194 nan 8.310 nan 0.000 0.495 219 K N 1.723 122.196 120.400 0.121 0.000 2.220 219 K HA 0.454 4.792 4.320 0.030 0.000 0.265 219 K C 0.078 176.667 176.600 -0.019 0.000 0.988 219 K CA -0.430 55.875 56.287 0.030 0.000 1.369 219 K CB 0.227 32.753 32.500 0.043 0.000 2.234 219 K HN 0.004 nan 8.250 nan 0.000 0.900 220 K N 0.536 120.686 120.400 -0.417 0.000 2.127 220 K HA 0.210 4.548 4.320 0.030 0.000 0.240 220 K C 0.297 176.535 176.600 -0.603 0.000 1.024 220 K CA -0.268 55.666 56.287 -0.589 0.000 0.918 220 K CB 0.796 32.561 32.500 -1.225 0.000 1.108 220 K HN 0.322 nan 8.250 nan 0.000 0.485 221 T N 0.184 114.290 114.554 -0.748 0.000 2.948 221 T HA 0.220 4.588 4.350 0.030 0.000 0.285 221 T C -1.097 173.038 174.700 -0.942 0.000 1.019 221 T CA -0.733 60.763 62.100 -1.007 0.000 1.013 221 T CB 0.944 68.995 68.868 -1.362 0.000 1.117 221 T HN 0.310 nan 8.240 nan 0.000 0.533 222 E N 2.121 121.513 120.200 -1.347 0.000 2.212 222 E HA 0.319 4.687 4.350 0.030 0.000 0.268 222 E C 0.883 177.081 176.600 -0.669 0.000 0.902 222 E CA -0.501 55.266 56.400 -1.055 0.000 0.779 222 E CB 2.047 30.764 29.700 -1.639 0.000 1.172 222 E HN 0.570 nan 8.360 nan 0.000 0.409 223 L N 1.732 122.722 121.223 -0.388 0.000 2.131 223 L HA -0.165 4.193 4.340 0.030 0.000 0.210 223 L C 2.229 179.002 176.870 -0.162 0.000 1.092 223 L CA 0.942 55.645 54.840 -0.228 0.000 0.759 223 L CB -0.236 41.729 42.059 -0.156 0.000 0.903 223 L HN 0.486 nan 8.230 nan 0.000 0.435 224 L N -1.543 119.569 121.223 -0.185 0.000 2.131 224 L HA -0.214 4.144 4.340 0.030 0.000 0.210 224 L C 2.475 179.422 176.870 0.129 0.000 1.092 224 L CA 1.120 55.947 54.840 -0.021 0.000 0.759 224 L CB -0.573 41.502 42.059 0.027 0.000 0.903 224 L HN 0.446 nan 8.230 nan 0.000 0.435 225 W N -0.680 120.480 121.300 -0.234 0.000 2.418 225 W HA -0.035 4.647 4.660 0.037 0.000 0.292 225 W C 2.399 178.902 176.519 -0.027 0.000 1.213 225 W CA 0.102 57.362 57.345 -0.142 0.000 1.283 225 W CB -1.442 27.871 29.460 -0.245 0.000 1.119 225 W HN -0.088 nan 8.180 nan 0.000 0.542 226 V N 0.755 120.738 119.914 0.114 0.000 2.295 226 V HA -0.300 3.838 4.120 0.030 0.000 0.246 226 V C 2.358 178.480 176.094 0.047 0.000 1.049 226 V CA 2.365 64.698 62.300 0.055 0.000 1.024 226 V CB -1.335 30.474 31.823 -0.024 0.000 0.648 226 V HN 0.072 nan 8.190 nan 0.000 0.447 227 S N -0.552 115.168 115.700 0.035 0.000 2.370 227 S HA -0.268 4.220 4.470 0.030 0.000 0.226 227 S C 2.024 176.636 174.600 0.019 0.000 1.033 227 S CA 1.914 60.120 58.200 0.010 0.000 1.011 227 S CB -0.317 62.883 63.200 -0.000 0.000 0.852 227 S HN 0.598 nan 8.310 nan 0.000 0.457 228 K N 1.255 121.717 120.400 0.104 0.000 2.097 228 K HA 0.004 4.342 4.320 0.030 0.000 0.205 228 K C 2.231 178.842 176.600 0.020 0.000 1.050 228 K CA 0.992 57.324 56.287 0.076 0.000 0.938 228 K CB -0.304 32.319 32.500 0.206 0.000 0.718 228 K HN 0.302 nan 8.250 nan 0.000 0.442 229 A N 1.313 124.166 122.820 0.054 0.000 1.902 229 A HA -0.141 4.197 4.320 0.030 0.000 0.217 229 A C 2.031 179.498 177.584 -0.194 0.000 1.181 229 A CA 1.394 53.413 52.037 -0.029 0.000 0.623 229 A CB -0.538 18.513 19.000 0.085 0.000 0.818 229 A HN 0.321 nan 8.150 nan 0.000 0.443 230 I N -0.543 119.967 120.570 -0.099 0.000 2.179 230 I HA -0.217 3.971 4.170 0.030 0.000 0.242 230 I C 2.349 178.418 176.117 -0.081 0.000 1.088 230 I CA 1.168 62.410 61.300 -0.096 0.000 1.357 230 I CB -0.423 37.555 38.000 -0.037 0.000 1.051 230 I HN 0.148 nan 8.210 nan 0.000 0.409 231 V N 0.464 120.331 119.914 -0.078 0.000 2.332 231 V HA -0.325 3.813 4.120 0.030 0.000 0.248 231 V C 2.486 178.553 176.094 -0.045 0.000 1.055 231 V CA 2.085 64.335 62.300 -0.083 0.000 1.038 231 V CB -0.646 31.009 31.823 -0.281 0.000 0.651 231 V HN 0.437 nan 8.190 nan 0.000 0.450 232 Q N 0.249 119.979 119.800 -0.117 0.000 2.079 232 Q HA -0.097 4.262 4.340 0.030 0.000 0.200 232 Q C 2.164 178.045 176.000 -0.198 0.000 0.974 232 Q CA 2.082 57.822 55.803 -0.105 0.000 0.840 232 Q CB -0.615 28.089 28.738 -0.057 0.000 0.898 232 Q HN 0.594 nan 8.270 nan 0.000 0.430 233 A N 0.177 122.689 122.820 -0.514 0.000 1.902 233 A HA -0.079 4.259 4.320 0.030 0.000 0.217 233 A C 2.260 179.776 177.584 -0.112 0.000 1.181 233 A CA 1.933 53.675 52.037 -0.491 0.000 0.623 233 A CB -1.134 17.525 19.000 -0.569 0.000 0.818 233 A HN 0.498 nan 8.150 nan 0.000 0.443 234 A N 0.023 122.810 122.820 -0.055 0.000 1.898 234 A HA -0.152 4.186 4.320 0.030 0.000 0.216 234 A C 1.890 179.496 177.584 0.038 0.000 1.181 234 A CA 1.678 53.725 52.037 0.016 0.000 0.620 234 A CB -0.558 18.489 19.000 0.078 0.000 0.819 234 A HN 0.520 nan 8.150 nan 0.000 0.442 235 N N 0.688 119.436 118.700 0.081 0.000 2.244 235 N HA -0.094 4.664 4.740 0.030 0.000 0.183 235 N C 0.441 175.984 175.510 0.054 0.000 1.016 235 N CA 1.301 54.400 53.050 0.081 0.000 0.866 235 N CB -0.323 38.226 38.487 0.102 0.000 0.980 235 N HN 0.400 nan 8.380 nan 0.000 0.430 236 D N -0.524 119.915 120.400 0.064 0.000 2.349 236 D HA 0.131 4.789 4.640 0.030 0.000 0.224 236 D C 1.041 177.376 176.300 0.058 0.000 1.029 236 D CA 0.405 54.453 54.000 0.081 0.000 0.879 236 D CB -0.139 40.758 40.800 0.161 0.000 0.906 236 D HN 0.318 nan 8.370 nan 0.000 0.528 237 G N 1.068 109.891 108.800 0.038 0.000 2.132 237 G HA2 -0.257 3.721 3.960 0.030 0.000 0.234 237 G HA3 -0.257 3.721 3.960 0.030 0.000 0.234 237 G C -0.034 174.884 174.900 0.030 0.000 0.989 237 G CA -0.517 44.596 45.100 0.021 0.000 0.676 237 G HN 0.240 nan 8.290 nan 0.000 0.522 238 N N 0.781 119.510 118.700 0.048 0.000 2.401 238 N HA 0.187 4.945 4.740 0.030 0.000 0.255 238 N C 1.268 176.798 175.510 0.033 0.000 1.110 238 N CA 0.015 53.101 53.050 0.060 0.000 0.949 238 N CB 0.834 39.385 38.487 0.107 0.000 1.110 238 N HN 0.516 nan 8.380 nan 0.000 0.490 239 Q N 0.494 120.310 119.800 0.026 0.000 2.435 239 Q HA 0.065 4.423 4.340 0.030 0.000 0.207 239 Q C -0.081 175.929 176.000 0.017 0.000 0.956 239 Q CA 0.618 56.428 55.803 0.012 0.000 0.917 239 Q CB 0.579 29.321 28.738 0.006 0.000 0.997 239 Q HN 0.338 nan 8.270 nan 0.000 0.497 240 V N 1.402 121.336 119.914 0.033 0.000 2.487 240 V HA 0.395 4.533 4.120 0.030 0.000 0.298 240 V C -0.519 175.607 176.094 0.053 0.000 1.028 240 V CA -0.559 61.762 62.300 0.036 0.000 0.860 240 V CB 1.891 33.738 31.823 0.039 0.000 0.991 240 V HN 0.072 nan 8.190 nan 0.000 0.427 241 I N 3.974 124.569 120.570 0.042 0.000 2.418 241 I HA 0.405 4.593 4.170 0.030 0.000 0.287 241 I C -0.306 175.844 176.117 0.054 0.000 1.008 241 I CA -0.374 60.956 61.300 0.049 0.000 1.104 241 I CB 1.751 39.760 38.000 0.014 0.000 1.264 241 I HN 0.625 nan 8.210 nan 0.000 0.438 242 N N 7.265 126.012 118.700 0.077 0.000 2.437 242 N HA 0.528 5.286 4.740 0.030 0.000 0.259 242 N C -1.130 174.431 175.510 0.085 0.000 0.983 242 N CA -0.358 52.735 53.050 0.072 0.000 0.937 242 N CB 0.898 39.427 38.487 0.070 0.000 1.122 242 N HN 0.479 nan 8.380 nan 0.000 0.499 243 I N 2.969 123.580 120.570 0.069 0.000 2.405 243 I HA 0.174 4.362 4.170 0.030 0.000 0.280 243 I C 0.363 176.528 176.117 0.080 0.000 1.027 243 I CA -0.323 61.024 61.300 0.077 0.000 1.161 243 I CB 1.492 39.519 38.000 0.045 0.000 1.300 243 I HN 0.558 nan 8.210 nan 0.000 0.463 244 S N 3.438 119.210 115.700 0.121 0.000 2.575 244 S HA 0.154 4.642 4.470 0.030 0.000 0.215 244 S C 0.548 175.216 174.600 0.113 0.000 0.966 244 S CA -0.024 58.258 58.200 0.137 0.000 0.911 244 S CB 0.137 63.462 63.200 0.209 0.000 0.780 244 S HN 0.358 nan 8.310 nan 0.000 0.514 245 V N 1.482 121.453 119.914 0.096 0.000 2.472 245 V HA 0.771 4.909 4.120 0.030 0.000 0.290 245 V C 0.570 176.666 176.094 0.004 0.000 1.037 245 V CA -0.409 61.927 62.300 0.061 0.000 0.908 245 V CB 1.407 33.322 31.823 0.153 0.000 0.985 245 V HN 0.322 nan 8.190 nan 0.000 0.454 246 G N 2.417 111.190 108.800 -0.046 0.000 2.680 246 G HA2 0.816 4.794 3.960 0.030 0.000 0.290 246 G HA3 0.816 4.794 3.960 0.030 0.000 0.290 246 G C -0.919 173.875 174.900 -0.175 0.000 1.355 246 G CA -0.186 44.843 45.100 -0.119 0.000 0.903 246 G HN 1.045 nan 8.290 nan 0.000 0.474 247 S N -1.297 114.246 115.700 -0.261 0.000 2.547 247 S HA 0.610 5.098 4.470 0.030 0.000 0.270 247 S C -1.908 172.488 174.600 -0.341 0.000 1.150 247 S CA -0.846 57.204 58.200 -0.250 0.000 0.850 247 S CB 1.332 64.457 63.200 -0.125 0.000 1.118 247 S HN 0.562 nan 8.310 nan 0.000 0.461 248 Y N 1.331 121.618 120.300 -0.021 0.000 2.326 248 Y HA 0.656 5.222 4.550 0.027 0.000 0.337 248 Y C 0.225 176.098 175.900 -0.045 0.000 1.023 248 Y CA -0.736 57.348 58.100 -0.028 0.000 1.143 248 Y CB 1.129 39.568 38.460 -0.036 0.000 1.183 248 Y HN 0.752 nan 8.280 nan 0.000 0.485 249 I N 4.536 125.158 120.570 0.087 0.000 2.530 249 I HA 0.487 4.675 4.170 0.030 0.000 0.297 249 I C -1.011 175.074 176.117 -0.054 0.000 1.011 249 I CA -0.990 60.323 61.300 0.022 0.000 1.107 249 I CB 1.293 39.331 38.000 0.063 0.000 1.285 249 I HN 0.509 nan 8.210 nan 0.000 0.436 250 I N 7.546 128.031 120.570 -0.142 0.000 2.342 250 I HA 0.309 4.497 4.170 0.030 0.000 0.291 250 I C -0.896 175.080 176.117 -0.236 0.000 1.010 250 I CA -0.448 60.666 61.300 -0.310 0.000 1.308 250 I CB 1.416 39.159 38.000 -0.429 0.000 1.400 250 I HN 0.329 nan 8.210 nan 0.000 0.488 251 L N 6.758 127.820 121.223 -0.269 0.000 2.431 251 L HA 0.546 4.904 4.340 0.030 0.000 0.266 251 L C -1.344 175.386 176.870 -0.233 0.000 0.978 251 L CA -0.151 54.525 54.840 -0.274 0.000 0.822 251 L CB 1.989 43.801 42.059 -0.412 0.000 1.310 251 L HN 0.451 nan 8.230 nan 0.000 0.409 252 D N 3.130 123.407 120.400 -0.205 0.000 2.408 252 D HA 0.281 4.939 4.640 0.030 0.000 0.261 252 D C 0.298 176.477 176.300 -0.201 0.000 1.190 252 D CA -0.214 53.696 54.000 -0.150 0.000 0.910 252 D CB 1.017 41.769 40.800 -0.080 0.000 1.097 252 D HN 0.591 nan 8.370 nan 0.000 0.522 253 K N 1.332 121.615 120.400 -0.196 0.000 2.442 253 K HA -0.042 4.296 4.320 0.030 0.000 0.198 253 K C 0.861 177.282 176.600 -0.299 0.000 1.042 253 K CA 0.543 56.705 56.287 -0.208 0.000 0.958 253 K CB 0.300 32.727 32.500 -0.123 0.000 0.766 253 K HN 0.229 nan 8.250 nan 0.000 0.474 254 N N 0.902 119.459 118.700 -0.238 0.000 2.446 254 N HA -0.079 4.679 4.740 0.030 0.000 0.179 254 N C -0.015 175.287 175.510 -0.346 0.000 1.054 254 N CA 0.655 53.569 53.050 -0.226 0.000 0.905 254 N CB 0.053 38.491 38.487 -0.082 0.000 0.973 254 N HN 0.145 nan 8.380 nan 0.000 0.448 255 D N -0.071 120.122 120.400 -0.346 0.000 2.225 255 D HA 0.103 4.761 4.640 0.030 0.000 0.248 255 D C 0.039 176.123 176.300 -0.360 0.000 1.096 255 D CA -0.021 53.840 54.000 -0.232 0.000 0.863 255 D CB 0.466 41.206 40.800 -0.100 0.000 1.156 255 D HN 0.159 nan 8.370 nan 0.000 0.450 256 H N 2.546 121.662 119.070 0.077 0.000 2.785 256 H HA 0.133 4.709 4.556 0.032 0.000 0.268 256 H C 0.149 175.588 175.328 0.186 0.000 1.153 256 H CA -0.298 55.828 56.048 0.132 0.000 1.111 256 H CB 0.727 30.552 29.762 0.106 0.000 1.633 256 H HN 0.367 nan 8.280 nan 0.000 0.576 257 Q N 0.553 120.493 119.800 0.235 0.000 2.454 257 Q HA 0.058 4.416 4.340 0.030 0.000 0.247 257 Q C 1.181 177.360 176.000 0.299 0.000 1.028 257 Q CA 0.218 56.156 55.803 0.225 0.000 0.910 257 Q CB 1.243 30.093 28.738 0.186 0.000 1.276 257 Q HN 0.163 nan 8.270 nan 0.000 0.489 258 T N 1.066 115.771 114.554 0.251 0.000 2.737 258 T HA -0.097 4.271 4.350 0.030 0.000 0.265 258 T C 0.436 175.331 174.700 0.325 0.000 1.038 258 T CA 0.985 63.241 62.100 0.261 0.000 1.144 258 T CB -0.114 68.853 68.868 0.165 0.000 0.866 258 T HN 0.421 nan 8.240 nan 0.000 0.434 259 F N 3.492 123.531 119.950 0.148 0.000 2.404 259 F HA 0.401 4.939 4.527 0.018 0.000 0.358 259 F C 0.506 176.381 175.800 0.124 0.000 1.120 259 F CA -0.948 57.129 58.000 0.127 0.000 1.144 259 F CB 0.339 39.389 39.000 0.083 0.000 1.133 259 F HN -0.131 nan 8.300 nan 0.000 0.495 260 R N 4.018 124.437 120.500 -0.135 0.000 2.902 260 R HA 0.445 4.803 4.340 0.030 0.000 0.258 260 R C 0.057 176.298 176.300 -0.099 0.000 1.071 260 R CA -1.103 54.967 56.100 -0.050 0.000 1.024 260 R CB 1.301 31.562 30.300 -0.064 0.000 1.184 260 R HN 0.388 nan 8.270 nan 0.000 0.492 261 K N 0.145 120.537 120.400 -0.013 0.000 2.373 261 K HA 0.056 4.394 4.320 0.030 0.000 0.200 261 K C -0.139 176.461 176.600 0.000 0.000 1.054 261 K CA 0.274 56.570 56.287 0.016 0.000 1.065 261 K CB 0.145 32.686 32.500 0.070 0.000 0.886 261 K HN 0.581 nan 8.250 nan 0.000 0.546 262 D N 0.033 120.410 120.400 -0.039 0.000 2.530 262 D HA 0.067 4.725 4.640 0.030 0.000 0.282 262 D C -0.147 176.103 176.300 -0.082 0.000 1.204 262 D CA -0.460 53.500 54.000 -0.066 0.000 1.093 262 D CB 0.267 41.003 40.800 -0.107 0.000 1.154 262 D HN -0.050 nan 8.370 nan 0.000 0.593 263 E N -1.489 118.655 120.200 -0.093 0.000 2.815 263 E HA 0.091 4.459 4.350 0.030 0.000 0.211 263 E C 0.626 177.196 176.600 -0.051 0.000 1.004 263 E CA -0.337 56.025 56.400 -0.064 0.000 1.173 263 E CB 0.810 30.480 29.700 -0.049 0.000 1.163 263 E HN 0.239 nan 8.360 nan 0.000 0.449 264 K N 0.641 120.973 120.400 -0.113 0.000 2.044 264 K HA -0.188 4.150 4.320 0.030 0.000 0.210 264 K C 1.583 178.144 176.600 -0.066 0.000 1.049 264 K CA 1.720 57.912 56.287 -0.158 0.000 0.927 264 K CB -0.441 31.850 32.500 -0.349 0.000 0.713 264 K HN 0.097 nan 8.250 nan 0.000 0.443 265 V N 0.893 120.781 119.914 -0.044 0.000 2.287 265 V HA -0.235 3.903 4.120 0.030 0.000 0.248 265 V C 2.147 178.260 176.094 0.031 0.000 1.053 265 V CA 2.271 64.585 62.300 0.024 0.000 1.027 265 V CB -0.617 31.241 31.823 0.058 0.000 0.646 265 V HN 0.367 nan 8.190 nan 0.000 0.447 266 E N -0.829 119.381 120.200 0.016 0.000 2.077 266 E HA -0.214 4.154 4.350 0.030 0.000 0.193 266 E C 1.965 178.571 176.600 0.011 0.000 0.989 266 E CA 1.544 57.942 56.400 -0.003 0.000 0.800 266 E CB -0.504 29.178 29.700 -0.030 0.000 0.746 266 E HN 0.743 nan 8.360 nan 0.000 0.452 267 Y N 1.548 121.807 120.300 -0.068 0.000 2.128 267 Y HA -0.272 4.295 4.550 0.028 0.000 0.284 267 Y C 1.632 177.506 175.900 -0.042 0.000 1.154 267 Y CA 1.939 60.003 58.100 -0.061 0.000 1.149 267 Y CB -0.016 38.398 38.460 -0.076 0.000 0.976 267 Y HN 0.009 nan 8.280 nan 0.000 0.505 268 D N 0.029 120.543 120.400 0.190 0.000 2.117 268 D HA -0.180 4.478 4.640 0.030 0.000 0.197 268 D C 2.262 178.570 176.300 0.014 0.000 0.987 268 D CA 1.410 55.482 54.000 0.120 0.000 0.829 268 D CB -0.637 40.235 40.800 0.120 0.000 0.961 268 D HN 0.496 nan 8.370 nan 0.000 0.460 269 A N 0.631 123.447 122.820 -0.007 0.000 1.877 269 A HA -0.147 4.191 4.320 0.030 0.000 0.216 269 A C 2.129 179.674 177.584 -0.065 0.000 1.186 269 A CA 1.040 53.056 52.037 -0.035 0.000 0.620 269 A CB -0.739 18.248 19.000 -0.021 0.000 0.822 269 A HN 0.229 nan 8.150 nan 0.000 0.443 270 L N -0.537 120.624 121.223 -0.104 0.000 2.027 270 L HA -0.157 4.201 4.340 0.030 0.000 0.206 270 L C 2.527 179.309 176.870 -0.147 0.000 1.074 270 L CA 2.701 57.460 54.840 -0.135 0.000 0.745 270 L CB -0.889 41.058 42.059 -0.186 0.000 0.898 270 L HN 0.504 nan 8.230 nan 0.000 0.433 271 Q N -0.132 119.541 119.800 -0.212 0.000 2.084 271 Q HA -0.220 4.138 4.340 0.030 0.000 0.202 271 Q C 2.186 178.156 176.000 -0.050 0.000 0.978 271 Q CA 1.944 57.654 55.803 -0.155 0.000 0.844 271 Q CB -0.127 28.510 28.738 -0.168 0.000 0.898 271 Q HN 0.482 nan 8.270 nan 0.000 0.426 272 K N -0.518 119.865 120.400 -0.028 0.000 2.097 272 K HA -0.048 4.291 4.320 0.030 0.000 0.205 272 K C 2.020 178.631 176.600 0.018 0.000 1.050 272 K CA 0.999 57.291 56.287 0.008 0.000 0.938 272 K CB -0.223 32.278 32.500 0.001 0.000 0.718 272 K HN 0.286 nan 8.250 nan 0.000 0.442 273 A N 1.464 124.273 122.820 -0.019 0.000 1.877 273 A HA -0.148 4.190 4.320 0.030 0.000 0.216 273 A C 2.117 179.732 177.584 0.051 0.000 1.186 273 A CA 1.275 53.308 52.037 -0.007 0.000 0.620 273 A CB -0.573 18.402 19.000 -0.042 0.000 0.822 273 A HN 0.165 nan 8.150 nan 0.000 0.443 274 I N 0.179 120.756 120.570 0.012 0.000 2.208 274 I HA -0.276 3.912 4.170 0.030 0.000 0.245 274 I C 2.009 178.148 176.117 0.036 0.000 1.097 274 I CA 1.311 62.619 61.300 0.014 0.000 1.363 274 I CB -0.426 37.563 38.000 -0.018 0.000 1.051 274 I HN 0.307 nan 8.210 nan 0.000 0.413 275 N N 0.055 118.782 118.700 0.045 0.000 2.270 275 N HA -0.210 4.548 4.740 0.030 0.000 0.181 275 N C 1.746 177.298 175.510 0.069 0.000 1.016 275 N CA 1.101 54.180 53.050 0.048 0.000 0.870 275 N CB -0.516 38.000 38.487 0.048 0.000 0.979 275 N HN 0.403 nan 8.380 nan 0.000 0.431 276 Y N 1.676 121.959 120.300 -0.028 0.000 2.181 276 Y HA -0.136 4.432 4.550 0.031 0.000 0.288 276 Y C 2.281 178.161 175.900 -0.033 0.000 1.146 276 Y CA 1.681 59.761 58.100 -0.033 0.000 1.164 276 Y CB -0.386 38.046 38.460 -0.046 0.000 0.982 276 Y HN 0.071 nan 8.280 nan 0.000 0.515 277 A N 0.620 123.506 122.820 0.109 0.000 1.883 277 A HA -0.284 4.054 4.320 0.030 0.000 0.217 277 A C 2.314 179.865 177.584 -0.056 0.000 1.186 277 A CA 2.171 54.218 52.037 0.017 0.000 0.624 277 A CB -0.896 18.125 19.000 0.036 0.000 0.822 277 A HN 0.554 nan 8.150 nan 0.000 0.444 278 K N -0.130 120.249 120.400 -0.034 0.000 2.032 278 K HA -0.221 4.117 4.320 0.030 0.000 0.209 278 K C 2.191 178.745 176.600 -0.076 0.000 1.048 278 K CA 1.926 58.189 56.287 -0.039 0.000 0.927 278 K CB -0.234 32.259 32.500 -0.012 0.000 0.712 278 K HN 0.442 nan 8.250 nan 0.000 0.441 279 K N 0.419 120.751 120.400 -0.113 0.000 2.152 279 K HA -0.125 4.213 4.320 0.030 0.000 0.206 279 K C 1.316 177.800 176.600 -0.193 0.000 1.048 279 K CA 1.249 57.447 56.287 -0.148 0.000 0.933 279 K CB 0.167 32.554 32.500 -0.187 0.000 0.721 279 K HN -0.010 nan 8.250 nan 0.000 0.447 280 K N 0.936 121.187 120.400 -0.249 0.000 2.487 280 K HA 0.010 4.348 4.320 0.030 0.000 0.192 280 K C -0.142 176.382 176.600 -0.126 0.000 1.027 280 K CA 0.258 56.412 56.287 -0.221 0.000 1.054 280 K CB 0.473 32.810 32.500 -0.272 0.000 0.824 280 K HN 0.101 nan 8.250 nan 0.000 0.510 281 K N -0.045 120.294 120.400 -0.101 0.000 3.218 281 K HA -0.094 4.244 4.320 0.030 0.000 0.276 281 K C -0.670 175.901 176.600 -0.050 0.000 1.173 281 K CA 0.333 56.576 56.287 -0.073 0.000 0.812 281 K CB -2.508 29.942 32.500 -0.083 0.000 1.275 281 K HN 0.022 nan 8.250 nan 0.000 0.504 282 S N 0.375 116.049 115.700 -0.043 0.000 2.503 282 S HA 0.679 5.167 4.470 0.030 0.000 0.301 282 S C 0.534 175.126 174.600 -0.014 0.000 1.087 282 S CA -0.839 57.347 58.200 -0.023 0.000 1.042 282 S CB 1.868 65.057 63.200 -0.018 0.000 1.043 282 S HN 0.228 nan 8.310 nan 0.000 0.489 283 I N 2.321 122.887 120.570 -0.006 0.000 2.385 283 I HA 0.405 4.593 4.170 0.030 0.000 0.294 283 I C -0.658 175.462 176.117 0.005 0.000 0.988 283 I CA -0.804 60.493 61.300 -0.004 0.000 1.265 283 I CB 1.414 39.407 38.000 -0.010 0.000 1.388 283 I HN 0.197 nan 8.210 nan 0.000 0.480 284 V N 6.949 126.868 119.914 0.008 0.000 2.398 284 V HA 0.346 4.484 4.120 0.030 0.000 0.286 284 V C -0.074 176.031 176.094 0.017 0.000 1.026 284 V CA -0.601 61.706 62.300 0.012 0.000 0.868 284 V CB 1.838 33.665 31.823 0.007 0.000 0.982 284 V HN 0.406 nan 8.190 nan 0.000 0.443 285 V N 4.218 124.146 119.914 0.023 0.000 2.409 285 V HA 0.857 4.995 4.120 0.030 0.000 0.291 285 V C 0.234 176.341 176.094 0.023 0.000 1.020 285 V CA -0.461 61.855 62.300 0.027 0.000 0.848 285 V CB 1.495 33.338 31.823 0.034 0.000 0.990 285 V HN 0.973 nan 8.190 nan 0.000 0.430 286 A N 3.703 126.528 122.820 0.008 0.000 2.365 286 A HA 0.943 5.281 4.320 0.030 0.000 0.318 286 A C 0.013 177.593 177.584 -0.008 0.000 1.091 286 A CA -0.420 51.617 52.037 -0.001 0.000 0.763 286 A CB 1.573 20.558 19.000 -0.024 0.000 1.248 286 A HN 1.308 nan 8.150 nan 0.000 0.442 287 A N 1.221 124.049 122.820 0.015 0.000 2.401 287 A HA 0.648 4.986 4.320 0.030 0.000 0.259 287 A C 0.824 178.420 177.584 0.020 0.000 1.103 287 A CA 0.276 52.332 52.037 0.032 0.000 0.789 287 A CB -0.035 19.005 19.000 0.067 0.000 1.035 287 A HN 2.200 nan 8.150 nan 0.000 0.491 288 A N 1.942 124.783 122.820 0.034 0.000 2.366 288 A HA 0.553 4.891 4.320 0.030 0.000 0.250 288 A C 1.014 178.702 177.584 0.174 0.000 1.099 288 A CA 0.263 52.367 52.037 0.111 0.000 0.794 288 A CB -0.305 18.797 19.000 0.169 0.000 1.056 288 A HN 1.715 nan 8.150 nan 0.000 0.499 289 G N -0.654 108.290 108.800 0.238 0.000 2.634 289 G HA2 0.349 4.327 3.960 0.030 0.000 0.255 289 G HA3 0.349 4.327 3.960 0.030 0.000 0.255 289 G C 0.167 175.212 174.900 0.242 0.000 1.205 289 G CA -0.512 44.693 45.100 0.174 0.000 0.884 289 G HN 0.717 nan 8.290 nan 0.000 0.549 290 N N 0.041 118.875 118.700 0.224 0.000 2.389 290 N HA 0.074 4.832 4.740 0.030 0.000 0.260 290 N C -0.373 175.298 175.510 0.267 0.000 1.191 290 N CA -0.082 53.134 53.050 0.277 0.000 0.885 290 N CB 1.042 39.604 38.487 0.125 0.000 1.162 290 N HN 0.420 nan 8.380 nan 0.000 0.512 291 D N -0.198 120.353 120.400 0.251 0.000 2.395 291 D HA 0.108 4.766 4.640 0.030 0.000 0.213 291 D C 1.188 177.586 176.300 0.164 0.000 1.110 291 D CA 0.041 54.152 54.000 0.186 0.000 0.835 291 D CB 0.571 41.462 40.800 0.150 0.000 0.965 291 D HN 0.310 nan 8.370 nan 0.000 0.505 292 G N 1.845 110.773 108.800 0.214 0.000 2.249 292 G HA2 -0.305 3.673 3.960 0.030 0.000 0.273 292 G HA3 -0.305 3.673 3.960 0.030 0.000 0.273 292 G C 0.290 175.302 174.900 0.187 0.000 1.036 292 G CA 0.035 45.263 45.100 0.213 0.000 0.824 292 G HN 0.372 nan 8.290 nan 0.000 0.504 293 I N 0.248 120.860 120.570 0.070 0.000 2.385 293 I HA 0.238 4.426 4.170 0.030 0.000 0.294 293 I C -0.002 175.807 176.117 -0.513 0.000 0.988 293 I CA -0.801 60.425 61.300 -0.123 0.000 1.265 293 I CB 1.377 39.310 38.000 -0.112 0.000 1.388 293 I HN 0.046 nan 8.210 nan 0.000 0.480 294 D N 5.522 125.489 120.400 -0.722 0.000 2.336 294 D HA 0.055 4.713 4.640 0.030 0.000 0.249 294 D C 1.021 176.956 176.300 -0.608 0.000 1.213 294 D CA -0.345 52.980 54.000 -1.125 0.000 0.870 294 D CB 1.460 41.806 40.800 -0.756 0.000 1.076 294 D HN 0.359 nan 8.370 nan 0.000 0.483 295 V N 2.154 121.677 119.914 -0.652 0.000 3.241 295 V HA -0.088 4.050 4.120 0.030 0.000 0.269 295 V C 1.210 177.129 176.094 -0.292 0.000 1.151 295 V CA 0.913 62.923 62.300 -0.484 0.000 1.158 295 V CB -0.514 30.857 31.823 -0.753 0.000 0.764 295 V HN 0.406 nan 8.190 nan 0.000 0.508 296 N N 0.724 119.270 118.700 -0.257 0.000 2.463 296 N HA -0.014 4.744 4.740 0.030 0.000 0.181 296 N C 0.624 176.062 175.510 -0.120 0.000 1.078 296 N CA 0.767 53.731 53.050 -0.144 0.000 0.902 296 N CB -0.187 38.239 38.487 -0.102 0.000 0.970 296 N HN 0.586 nan 8.380 nan 0.000 0.451 297 D N 1.607 121.915 120.400 -0.152 0.000 2.435 297 D HA 0.075 4.733 4.640 0.030 0.000 0.230 297 D C 0.736 176.976 176.300 -0.101 0.000 1.215 297 D CA -0.010 53.923 54.000 -0.112 0.000 0.947 297 D CB 0.467 41.196 40.800 -0.119 0.000 1.048 297 D HN 0.020 nan 8.370 nan 0.000 0.512 298 K N 1.858 122.215 120.400 -0.073 0.000 2.147 298 K HA -0.173 4.165 4.320 0.030 0.000 0.205 298 K C 1.863 178.433 176.600 -0.049 0.000 1.049 298 K CA 1.105 57.358 56.287 -0.057 0.000 0.936 298 K CB 0.225 32.705 32.500 -0.035 0.000 0.722 298 K HN 0.507 nan 8.250 nan 0.000 0.446 299 Q N 0.629 120.401 119.800 -0.046 0.000 2.124 299 Q HA -0.165 4.193 4.340 0.030 0.000 0.202 299 Q C 1.971 177.936 176.000 -0.059 0.000 0.977 299 Q CA 1.176 56.955 55.803 -0.039 0.000 0.850 299 Q CB -0.075 28.641 28.738 -0.036 0.000 0.901 299 Q HN 0.053 nan 8.270 nan 0.000 0.429 300 K N 1.041 121.392 120.400 -0.081 0.000 2.097 300 K HA -0.045 4.293 4.320 0.030 0.000 0.205 300 K C 1.844 178.355 176.600 -0.149 0.000 1.050 300 K CA 0.849 57.072 56.287 -0.105 0.000 0.938 300 K CB -0.166 32.266 32.500 -0.113 0.000 0.718 300 K HN 0.111 nan 8.250 nan 0.000 0.442 301 L N 0.391 121.525 121.223 -0.150 0.000 2.017 301 L HA -0.224 4.134 4.340 0.030 0.000 0.208 301 L C 2.164 178.928 176.870 -0.176 0.000 1.073 301 L CA 1.484 56.208 54.840 -0.194 0.000 0.745 301 L CB -0.346 41.646 42.059 -0.112 0.000 0.894 301 L HN 0.167 nan 8.230 nan 0.000 0.432 302 K N -0.276 120.076 120.400 -0.080 0.000 2.063 302 K HA -0.226 4.112 4.320 0.030 0.000 0.208 302 K C 1.985 178.569 176.600 -0.026 0.000 1.048 302 K CA 1.156 57.441 56.287 -0.002 0.000 0.928 302 K CB -0.288 32.259 32.500 0.079 0.000 0.713 302 K HN 0.073 nan 8.250 nan 0.000 0.442 303 L N 1.562 122.744 121.223 -0.069 0.000 2.187 303 L HA -0.193 4.165 4.340 0.030 0.000 0.213 303 L C 1.981 178.783 176.870 -0.114 0.000 1.100 303 L CA 1.634 56.430 54.840 -0.074 0.000 0.765 303 L CB -0.314 41.698 42.059 -0.078 0.000 0.904 303 L HN 0.167 nan 8.230 nan 0.000 0.437 304 Q N -0.647 119.025 119.800 -0.213 0.000 2.364 304 Q HA -0.036 4.322 4.340 0.030 0.000 0.207 304 Q C 1.406 177.313 176.000 -0.154 0.000 0.970 304 Q CA 0.852 56.477 55.803 -0.296 0.000 0.888 304 Q CB -0.077 28.197 28.738 -0.773 0.000 0.951 304 Q HN 0.408 nan 8.270 nan 0.000 0.469 305 R N 0.366 120.817 120.500 -0.082 0.000 2.508 305 R HA 0.136 4.494 4.340 0.030 0.000 0.300 305 R C -0.447 175.882 176.300 0.047 0.000 0.970 305 R CA -0.136 55.964 56.100 -0.001 0.000 1.102 305 R CB 0.449 30.754 30.300 0.008 0.000 1.246 305 R HN 0.308 nan 8.270 nan 0.000 0.539 306 E N 0.651 120.866 120.200 0.025 0.000 2.210 306 E HA -0.273 4.095 4.350 0.030 0.000 0.201 306 E C -1.064 175.587 176.600 0.085 0.000 1.339 306 E CA 0.596 57.015 56.400 0.031 0.000 0.699 306 E CB -1.556 28.151 29.700 0.013 0.000 1.126 306 E HN 0.272 nan 8.360 nan 0.000 0.355 307 Y N 0.741 121.015 120.300 -0.043 0.000 2.335 307 Y HA 0.316 4.876 4.550 0.018 0.000 0.339 307 Y C 0.417 176.296 175.900 -0.034 0.000 0.987 307 Y CA -0.713 57.366 58.100 -0.035 0.000 1.140 307 Y CB 1.047 39.485 38.460 -0.036 0.000 1.173 307 Y HN -0.009 nan 8.280 nan 0.000 0.486 308 Q N 4.399 123.912 119.800 -0.479 0.000 2.241 308 Q HA 0.375 4.733 4.340 0.030 0.000 0.296 308 Q C 0.200 175.856 176.000 -0.574 0.000 0.889 308 Q CA -0.142 55.419 55.803 -0.403 0.000 1.089 308 Q CB 1.101 29.714 28.738 -0.208 0.000 1.195 308 Q HN 0.831 nan 8.270 nan 0.000 0.451 309 G N -0.537 107.564 108.800 -1.165 0.000 2.820 309 G HA2 0.201 4.179 3.960 0.030 0.000 0.291 309 G HA3 0.201 4.179 3.960 0.030 0.000 0.291 309 G C 0.347 175.085 174.900 -0.269 0.000 1.323 309 G CA -0.598 44.061 45.100 -0.735 0.000 1.055 309 G HN 0.082 nan 8.290 nan 0.000 0.520 310 N N -0.360 118.316 118.700 -0.040 0.000 2.494 310 N HA 0.048 4.806 4.740 0.030 0.000 0.182 310 N C 1.461 177.051 175.510 0.133 0.000 1.076 310 N CA 0.578 53.654 53.050 0.043 0.000 0.908 310 N CB 0.088 38.584 38.487 0.014 0.000 0.967 310 N HN 0.525 nan 8.380 nan 0.000 0.449 311 G N -0.029 108.949 108.800 0.296 0.000 2.525 311 G HA2 0.264 4.242 3.960 0.030 0.000 0.276 311 G HA3 0.264 4.242 3.960 0.030 0.000 0.276 311 G C -0.260 174.706 174.900 0.111 0.000 1.388 311 G CA -0.265 44.926 45.100 0.152 0.000 1.050 311 G HN 0.110 nan 8.290 nan 0.000 0.520 312 E N -2.068 118.082 120.200 -0.083 0.000 2.343 312 E HA 0.475 4.843 4.350 0.030 0.000 0.270 312 E C -1.174 175.304 176.600 -0.203 0.000 0.895 312 E CA -0.778 55.567 56.400 -0.092 0.000 0.767 312 E CB 2.772 32.433 29.700 -0.065 0.000 1.248 312 E HN 0.175 nan 8.360 nan 0.000 0.440 313 V N 1.983 121.809 119.914 -0.146 0.000 2.532 313 V HA 0.393 4.531 4.120 0.030 0.000 0.295 313 V C -0.325 175.764 176.094 -0.009 0.000 1.041 313 V CA -0.438 61.791 62.300 -0.119 0.000 0.926 313 V CB 1.401 33.162 31.823 -0.104 0.000 0.992 313 V HN 0.546 nan 8.190 nan 0.000 0.457 314 K N 1.835 122.274 120.400 0.064 0.000 2.464 314 K HA 0.384 4.722 4.320 0.030 0.000 0.253 314 K C -1.402 175.294 176.600 0.161 0.000 0.933 314 K CA -0.886 55.474 56.287 0.121 0.000 0.801 314 K CB 2.253 34.846 32.500 0.154 0.000 1.271 314 K HN 0.644 nan 8.250 nan 0.000 0.430 315 D N 2.848 123.337 120.400 0.148 0.000 2.339 315 D HA 0.214 4.872 4.640 0.030 0.000 0.241 315 D C -0.848 175.464 176.300 0.020 0.000 1.183 315 D CA -0.311 53.695 54.000 0.011 0.000 0.859 315 D CB 0.718 41.574 40.800 0.093 0.000 1.067 315 D HN 0.308 nan 8.370 nan 0.000 0.484 316 V N 2.394 122.267 119.914 -0.068 0.000 2.823 316 V HA 0.662 4.800 4.120 0.030 0.000 0.312 316 V C -2.192 173.843 176.094 -0.098 0.000 1.072 316 V CA -1.730 60.530 62.300 -0.066 0.000 0.937 316 V CB 2.222 33.986 31.823 -0.098 0.000 1.013 316 V HN 0.282 nan 8.190 nan 0.000 0.430 317 P HA 0.137 nan 4.420 nan 0.000 0.249 317 P C 1.212 178.487 177.300 -0.043 0.000 1.229 317 P CA 0.945 63.997 63.100 -0.080 0.000 0.788 317 P CB 0.545 32.201 31.700 -0.075 0.000 1.072 318 A N 1.553 124.361 122.820 -0.021 0.000 1.978 318 A HA -0.166 4.172 4.320 0.030 0.000 0.220 318 A C 2.219 179.801 177.584 -0.004 0.000 1.170 318 A CA 2.260 54.270 52.037 -0.044 0.000 0.636 318 A CB -1.248 17.735 19.000 -0.029 0.000 0.810 318 A HN 0.411 nan 8.150 nan 0.000 0.448 319 S N -1.743 114.042 115.700 0.142 0.000 2.556 319 S HA 0.402 4.890 4.470 0.030 0.000 0.216 319 S C 0.671 175.341 174.600 0.118 0.000 0.970 319 S CA -0.355 57.973 58.200 0.213 0.000 0.912 319 S CB -0.342 63.018 63.200 0.267 0.000 0.790 319 S HN 0.449 nan 8.310 nan 0.000 0.504 320 M N 2.285 121.911 119.600 0.043 0.000 2.197 320 M HA 0.289 4.787 4.480 0.030 0.000 0.305 320 M C -0.318 176.000 176.300 0.030 0.000 1.162 320 M CA -0.451 54.856 55.300 0.011 0.000 1.099 320 M CB 0.294 32.837 32.600 -0.096 0.000 1.430 320 M HN 0.078 nan 8.290 nan 0.000 0.481 321 D N 1.624 122.045 120.400 0.036 0.000 2.372 321 D HA 0.056 4.714 4.640 0.030 0.000 0.243 321 D C 0.013 176.332 176.300 0.032 0.000 1.121 321 D CA 0.461 54.489 54.000 0.047 0.000 0.898 321 D CB 0.273 41.106 40.800 0.055 0.000 1.202 321 D HN 0.531 nan 8.370 nan 0.000 0.428 322 N N -0.293 118.434 118.700 0.046 0.000 2.754 322 N HA -0.147 4.611 4.740 0.030 0.000 0.248 322 N C -1.202 174.328 175.510 0.033 0.000 1.093 322 N CA 0.380 53.455 53.050 0.041 0.000 0.699 322 N CB -1.171 37.334 38.487 0.030 0.000 1.016 322 N HN 0.129 nan 8.380 nan 0.000 0.552 323 V N 0.245 120.183 119.914 0.039 0.000 2.656 323 V HA 0.422 4.560 4.120 0.030 0.000 0.307 323 V C 0.526 176.653 176.094 0.056 0.000 1.051 323 V CA -0.906 61.411 62.300 0.028 0.000 0.893 323 V CB 2.597 34.419 31.823 -0.002 0.000 0.999 323 V HN -0.061 nan 8.190 nan 0.000 0.426 324 V N 3.577 123.528 119.914 0.062 0.000 2.389 324 V HA 0.260 4.398 4.120 0.030 0.000 0.264 324 V C 0.511 176.629 176.094 0.040 0.000 1.049 324 V CA 0.005 62.374 62.300 0.115 0.000 0.932 324 V CB 1.156 33.048 31.823 0.115 0.000 1.011 324 V HN 0.982 nan 8.190 nan 0.000 0.475 325 T N 5.350 119.895 114.554 -0.014 0.000 2.744 325 T HA 0.452 4.820 4.350 0.030 0.000 0.291 325 T C -0.118 174.517 174.700 -0.108 0.000 0.957 325 T CA -0.264 61.751 62.100 -0.142 0.000 1.002 325 T CB 1.250 69.903 68.868 -0.358 0.000 0.919 325 T HN 0.338 nan 8.240 nan 0.000 0.468 326 V N 3.533 123.405 119.914 -0.069 0.000 2.357 326 V HA 0.637 4.775 4.120 0.030 0.000 0.284 326 V C 0.893 176.986 176.094 -0.002 0.000 1.018 326 V CA -0.810 61.482 62.300 -0.014 0.000 0.841 326 V CB 1.362 33.203 31.823 0.029 0.000 0.991 326 V HN 1.001 nan 8.190 nan 0.000 0.437 327 G N 2.634 111.434 108.800 -0.001 0.000 2.528 327 G HA2 0.505 4.483 3.960 0.030 0.000 0.289 327 G HA3 0.505 4.483 3.960 0.030 0.000 0.289 327 G C -0.344 174.585 174.900 0.048 0.000 1.192 327 G CA -0.352 44.768 45.100 0.032 0.000 0.921 327 G HN 0.696 nan 8.290 nan 0.000 0.512 328 S N -0.986 114.742 115.700 0.048 0.000 2.472 328 S HA 0.709 5.197 4.470 0.030 0.000 0.303 328 S C 0.275 174.858 174.600 -0.027 0.000 1.099 328 S CA -0.368 57.868 58.200 0.060 0.000 1.077 328 S CB 1.057 64.364 63.200 0.178 0.000 1.031 328 S HN 1.034 nan 8.310 nan 0.000 0.487 329 T N 1.378 115.964 114.554 0.052 0.000 2.950 329 T HA 0.647 5.015 4.350 0.030 0.000 0.288 329 T C -0.407 174.357 174.700 0.108 0.000 1.035 329 T CA -0.831 61.310 62.100 0.068 0.000 1.028 329 T CB 1.217 70.178 68.868 0.155 0.000 1.109 329 T HN 0.666 nan 8.240 nan 0.000 0.514 330 D N 0.134 120.571 120.400 0.062 0.000 2.539 330 D HA 0.128 4.786 4.640 0.030 0.000 0.280 330 D C 1.533 177.861 176.300 0.047 0.000 1.208 330 D CA -0.678 53.362 54.000 0.067 0.000 1.088 330 D CB 0.305 41.058 40.800 -0.078 0.000 1.149 330 D HN 0.538 nan 8.370 nan 0.000 0.596 331 Q N -0.462 119.159 119.800 -0.299 0.000 2.364 331 Q HA -0.120 4.238 4.340 0.030 0.000 0.207 331 Q C 0.484 176.352 176.000 -0.221 0.000 0.970 331 Q CA 1.112 56.553 55.803 -0.602 0.000 0.888 331 Q CB -0.284 27.762 28.738 -1.154 0.000 0.951 331 Q HN 0.368 nan 8.270 nan 0.000 0.469 332 K N 0.764 121.080 120.400 -0.139 0.000 2.410 332 K HA 0.196 4.534 4.320 0.030 0.000 0.200 332 K C 0.103 176.686 176.600 -0.028 0.000 1.023 332 K CA 0.158 56.399 56.287 -0.077 0.000 1.149 332 K CB 0.387 32.837 32.500 -0.084 0.000 0.859 332 K HN 0.186 nan 8.250 nan 0.000 0.514 333 S N 0.826 116.535 115.700 0.016 0.000 3.127 333 S HA -0.125 4.363 4.470 0.030 0.000 0.281 333 S C 0.082 174.726 174.600 0.073 0.000 1.293 333 S CA 0.716 58.943 58.200 0.045 0.000 1.156 333 S CB -0.932 62.267 63.200 -0.003 0.000 1.389 333 S HN 0.448 nan 8.310 nan 0.000 0.672 334 N N 0.970 119.706 118.700 0.061 0.000 2.509 334 N HA 0.489 5.247 4.740 0.030 0.000 0.287 334 N C -0.208 175.351 175.510 0.081 0.000 1.121 334 N CA -0.627 52.492 53.050 0.116 0.000 0.977 334 N CB 0.557 39.050 38.487 0.009 0.000 1.167 334 N HN 0.281 nan 8.380 nan 0.000 0.476 335 L N 1.359 122.601 121.223 0.031 0.000 2.540 335 L HA -0.006 4.352 4.340 0.030 0.000 0.276 335 L C 0.166 176.876 176.870 -0.267 0.000 1.212 335 L CA 0.530 55.228 54.840 -0.236 0.000 0.893 335 L CB -0.029 41.699 42.059 -0.552 0.000 1.138 335 L HN 0.460 nan 8.230 nan 0.000 0.491 336 S N 4.033 119.519 115.700 -0.357 0.000 2.558 336 S HA -0.012 4.476 4.470 0.030 0.000 0.288 336 S C 1.239 175.499 174.600 -0.567 0.000 1.318 336 S CA 0.018 57.847 58.200 -0.619 0.000 1.056 336 S CB 0.567 63.013 63.200 -1.258 0.000 0.853 336 S HN 0.772 nan 8.310 nan 0.000 0.505 337 E N 3.292 123.243 120.200 -0.415 0.000 2.209 337 E HA -0.233 4.136 4.350 0.030 0.000 0.196 337 E C 1.254 177.812 176.600 -0.071 0.000 0.993 337 E CA 1.409 57.698 56.400 -0.185 0.000 0.819 337 E CB -0.488 29.175 29.700 -0.062 0.000 0.745 337 E HN 0.862 nan 8.360 nan 0.000 0.477 338 F N 0.582 120.578 119.950 0.077 0.000 2.789 338 F HA 0.364 4.909 4.527 0.030 0.000 0.300 338 F C 1.154 177.027 175.800 0.121 0.000 1.132 338 F CA -0.374 57.692 58.000 0.109 0.000 1.404 338 F CB -0.077 39.009 39.000 0.144 0.000 1.114 338 F HN -0.190 nan 8.300 nan 0.000 0.584 339 S N 1.882 117.573 115.700 -0.015 0.000 2.505 339 S HA 0.163 4.651 4.470 0.030 0.000 0.276 339 S C 0.183 174.944 174.600 0.268 0.000 1.274 339 S CA -0.686 57.606 58.200 0.153 0.000 1.053 339 S CB -0.206 62.980 63.200 -0.023 0.000 0.919 339 S HN 0.276 nan 8.310 nan 0.000 0.490 340 N N 3.006 121.890 118.700 0.306 0.000 2.340 340 N HA 0.481 5.239 4.740 0.030 0.000 0.236 340 N C -0.299 175.466 175.510 0.424 0.000 1.296 340 N CA 0.252 53.467 53.050 0.274 0.000 0.896 340 N CB 0.105 38.717 38.487 0.208 0.000 1.127 340 N HN 0.646 nan 8.380 nan 0.000 0.442 341 F N -3.301 116.681 119.950 0.054 0.000 3.052 341 F HA 0.817 5.362 4.527 0.031 0.000 0.323 341 F C -0.050 175.746 175.800 -0.007 0.000 1.178 341 F CA -0.867 57.201 58.000 0.114 0.000 0.892 341 F CB 1.000 39.984 39.000 -0.027 0.000 1.416 341 F HN 0.623 nan 8.300 nan 0.000 0.488 342 G N 0.897 109.812 108.800 0.192 0.000 2.337 342 G HA2 0.376 4.354 3.960 0.030 0.000 0.310 342 G HA3 0.376 4.354 3.960 0.030 0.000 0.310 342 G C -1.665 173.343 174.900 0.181 0.000 1.534 342 G CA -1.208 43.910 45.100 0.031 0.000 0.982 342 G HN 0.670 nan 8.290 nan 0.000 0.672 343 M N 1.484 121.169 119.600 0.143 0.000 2.252 343 M HA 0.123 4.621 4.480 0.030 0.000 0.329 343 M C 0.988 177.389 176.300 0.167 0.000 1.101 343 M CA 0.433 55.836 55.300 0.171 0.000 1.117 343 M CB -0.275 32.389 32.600 0.107 0.000 1.563 343 M HN 0.792 nan 8.290 nan 0.000 0.445 344 N N 1.334 120.151 118.700 0.194 0.000 2.735 344 N HA -0.270 4.488 4.740 0.030 0.000 0.248 344 N C -0.459 175.189 175.510 0.231 0.000 1.083 344 N CA 1.169 54.322 53.050 0.172 0.000 0.703 344 N CB -1.476 37.078 38.487 0.112 0.000 1.005 344 N HN 0.845 nan 8.380 nan 0.000 0.550 345 Y N -0.455 119.888 120.300 0.072 0.000 3.261 345 Y HA 0.161 4.729 4.550 0.030 0.000 0.157 345 Y C 0.322 176.238 175.900 0.026 0.000 0.889 345 Y CA 0.713 58.838 58.100 0.041 0.000 1.869 345 Y CB -0.060 38.409 38.460 0.015 0.000 1.379 345 Y HN -0.052 nan 8.280 nan 0.000 0.306 346 T N 3.847 118.415 114.554 0.024 0.000 2.829 346 T HA 0.050 4.418 4.350 0.030 0.000 0.293 346 T C 0.010 174.569 174.700 -0.235 0.000 0.970 346 T CA 0.648 62.658 62.100 -0.150 0.000 1.168 346 T CB 0.402 69.241 68.868 -0.049 0.000 0.911 346 T HN 0.366 nan 8.240 nan 0.000 0.535 347 D N 1.726 121.995 120.400 -0.218 0.000 2.324 347 D HA 0.298 4.956 4.640 0.030 0.000 0.212 347 D C 0.649 176.783 176.300 -0.277 0.000 0.984 347 D CA 0.377 54.218 54.000 -0.266 0.000 0.885 347 D CB 0.897 41.652 40.800 -0.075 0.000 0.996 347 D HN 0.462 nan 8.370 nan 0.000 0.505 348 I N -0.675 119.821 120.570 -0.123 0.000 2.961 348 I HA 0.460 4.648 4.170 0.030 0.000 0.303 348 I C -2.123 173.997 176.117 0.005 0.000 1.505 348 I CA -0.757 60.534 61.300 -0.016 0.000 0.964 348 I CB 2.056 40.142 38.000 0.144 0.000 1.348 348 I HN -0.139 nan 8.210 nan 0.000 0.508 349 A N 3.831 126.682 122.820 0.052 0.000 2.435 349 A HA 1.007 5.345 4.320 0.030 0.000 0.304 349 A C -1.372 176.267 177.584 0.091 0.000 1.064 349 A CA -0.024 52.056 52.037 0.072 0.000 0.727 349 A CB 1.786 20.854 19.000 0.114 0.000 1.284 349 A HN 1.167 nan 8.150 nan 0.000 0.415 350 A N 1.547 124.418 122.820 0.086 0.000 2.515 350 A HA 0.924 5.262 4.320 0.030 0.000 0.296 350 A C -3.148 174.493 177.584 0.095 0.000 1.094 350 A CA -1.880 50.207 52.037 0.084 0.000 0.718 350 A CB 1.192 20.230 19.000 0.064 0.000 1.307 350 A HN 0.481 nan 8.150 nan 0.000 0.408 351 P HA 0.228 nan 4.420 nan 0.000 0.266 351 P C 0.653 178.009 177.300 0.093 0.000 1.215 351 P CA 0.796 63.974 63.100 0.129 0.000 0.763 351 P CB 0.816 32.556 31.700 0.066 0.000 0.806 352 G N 2.096 111.006 108.800 0.184 0.000 3.146 352 G HA2 0.505 4.483 3.960 0.030 0.000 0.238 352 G HA3 0.505 4.483 3.960 0.030 0.000 0.238 352 G C 0.456 175.558 174.900 0.337 0.000 1.022 352 G CA 0.327 45.563 45.100 0.227 0.000 0.880 352 G HN 0.863 nan 8.290 nan 0.000 0.533 353 G N -0.911 108.118 108.800 0.383 0.000 2.483 353 G HA2 0.385 4.363 3.960 0.030 0.000 0.521 353 G HA3 0.385 4.363 3.960 0.030 0.000 0.521 353 G C -0.623 174.407 174.900 0.216 0.000 1.278 353 G CA 0.230 45.560 45.100 0.383 0.000 0.965 353 G HN 1.356 nan 8.290 nan 0.000 0.504 354 S N -2.113 113.633 115.700 0.076 0.000 2.567 354 S HA 0.746 5.234 4.470 0.030 0.000 0.270 354 S C -1.094 173.407 174.600 -0.165 0.000 1.152 354 S CA -0.128 58.069 58.200 -0.005 0.000 0.835 354 S CB 1.141 64.302 63.200 -0.064 0.000 1.115 354 S HN 1.251 nan 8.310 nan 0.000 0.459 355 F N 1.755 121.846 119.950 0.235 0.000 2.735 355 F HA 0.461 5.006 4.527 0.030 0.000 0.308 355 F C 1.775 177.577 175.800 0.005 0.000 1.112 355 F CA 0.157 58.228 58.000 0.119 0.000 1.235 355 F CB 0.045 39.061 39.000 0.027 0.000 1.027 355 F HN 0.690 nan 8.300 nan 0.000 0.528 356 A N -0.308 122.561 122.820 0.081 0.000 1.883 356 A HA -0.234 4.104 4.320 0.030 0.000 0.217 356 A C 1.826 179.369 177.584 -0.069 0.000 1.186 356 A CA 1.928 53.926 52.037 -0.066 0.000 0.624 356 A CB -1.015 17.865 19.000 -0.200 0.000 0.822 356 A HN 0.374 nan 8.150 nan 0.000 0.444 357 Y N -0.742 119.598 120.300 0.067 0.000 2.181 357 Y HA -0.160 4.408 4.550 0.030 0.000 0.288 357 Y C 2.269 178.197 175.900 0.047 0.000 1.146 357 Y CA 1.166 59.306 58.100 0.067 0.000 1.164 357 Y CB -0.830 37.850 38.460 0.368 0.000 0.982 357 Y HN 0.340 nan 8.280 nan 0.000 0.515 358 L N 0.712 122.010 121.223 0.124 0.000 2.042 358 L HA -0.243 4.116 4.340 0.030 0.000 0.210 358 L C 1.742 178.492 176.870 -0.200 0.000 1.076 358 L CA 1.931 56.524 54.840 -0.410 0.000 0.749 358 L CB -0.975 40.440 42.059 -1.074 0.000 0.893 358 L HN 0.151 nan 8.230 nan 0.000 0.432 359 N N -0.565 118.050 118.700 -0.142 0.000 2.270 359 N HA -0.196 4.562 4.740 0.030 0.000 0.181 359 N C 1.789 177.201 175.510 -0.163 0.000 1.016 359 N CA 1.361 54.331 53.050 -0.133 0.000 0.870 359 N CB -0.226 38.204 38.487 -0.096 0.000 0.979 359 N HN 0.638 nan 8.380 nan 0.000 0.431 360 Q N -0.687 118.960 119.800 -0.255 0.000 2.123 360 Q HA -0.007 4.351 4.340 0.030 0.000 0.199 360 Q C 0.629 176.326 176.000 -0.505 0.000 0.966 360 Q CA 1.164 56.681 55.803 -0.477 0.000 0.845 360 Q CB 0.113 28.364 28.738 -0.811 0.000 0.907 360 Q HN 0.218 nan 8.270 nan 0.000 0.439 361 F N -0.739 119.184 119.950 -0.045 0.000 2.717 361 F HA 0.398 4.943 4.527 0.030 0.000 0.297 361 F C 0.936 176.737 175.800 0.002 0.000 1.113 361 F CA 0.608 58.580 58.000 -0.047 0.000 1.319 361 F CB 0.808 39.722 39.000 -0.143 0.000 1.097 361 F HN 0.158 nan 8.300 nan 0.000 0.595 362 G N 0.284 109.167 108.800 0.139 0.000 2.730 362 G HA2 -0.153 3.825 3.960 0.030 0.000 0.686 362 G HA3 -0.153 3.825 3.960 0.030 0.000 0.686 362 G C 0.514 175.512 174.900 0.164 0.000 1.343 362 G CA -0.588 44.568 45.100 0.094 0.000 0.826 362 G HN -0.058 nan 8.290 nan 0.000 0.582 363 V N 0.619 120.603 119.914 0.116 0.000 2.255 363 V HA -0.201 3.937 4.120 0.030 0.000 0.247 363 V C 2.705 178.976 176.094 0.295 0.000 1.051 363 V CA 3.022 65.450 62.300 0.213 0.000 1.018 363 V CB -0.652 31.247 31.823 0.126 0.000 0.641 363 V HN 0.981 nan 8.190 nan 0.000 0.445 364 D N 0.358 120.873 120.400 0.192 0.000 2.108 364 D HA -0.270 4.388 4.640 0.030 0.000 0.190 364 D C 2.236 178.645 176.300 0.182 0.000 0.995 364 D CA 2.233 56.328 54.000 0.158 0.000 0.834 364 D CB -0.244 40.619 40.800 0.106 0.000 0.967 364 D HN 0.416 nan 8.370 nan 0.000 0.446 365 K N -1.095 119.420 120.400 0.191 0.000 2.097 365 K HA -0.169 4.169 4.320 0.030 0.000 0.206 365 K C 2.344 179.139 176.600 0.325 0.000 1.049 365 K CA 1.294 57.692 56.287 0.186 0.000 0.933 365 K CB -0.512 32.058 32.500 0.117 0.000 0.717 365 K HN 0.291 nan 8.250 nan 0.000 0.442 366 W N 1.686 123.101 121.300 0.191 0.000 2.381 366 W HA -0.199 4.479 4.660 0.031 0.000 0.301 366 W C 1.866 178.505 176.519 0.199 0.000 1.205 366 W CA 2.201 59.700 57.345 0.256 0.000 1.285 366 W CB -0.089 29.500 29.460 0.216 0.000 1.133 366 W HN 0.149 nan 8.180 nan 0.000 0.521 367 M N -0.942 118.762 119.600 0.173 0.000 2.435 367 M HA 0.174 4.672 4.480 0.030 0.000 0.265 367 M C 0.912 177.192 176.300 -0.034 0.000 1.104 367 M CA 1.430 56.672 55.300 -0.096 0.000 1.140 367 M CB -0.468 32.163 32.600 0.052 0.000 1.372 367 M HN -0.180 nan 8.290 nan 0.000 0.456 368 N N 1.088 119.805 118.700 0.029 0.000 2.282 368 N HA 0.079 4.837 4.740 0.030 0.000 0.185 368 N C 0.180 175.659 175.510 -0.052 0.000 1.099 368 N CA 0.541 53.591 53.050 -0.000 0.000 0.878 368 N CB 0.409 38.910 38.487 0.024 0.000 0.993 368 N HN 0.594 nan 8.380 nan 0.000 0.481 369 E N -0.258 119.903 120.200 -0.064 0.000 2.685 369 E HA 0.255 4.623 4.350 0.030 0.000 0.208 369 E C 0.357 176.702 176.600 -0.425 0.000 0.996 369 E CA -0.285 55.999 56.400 -0.192 0.000 1.054 369 E CB 0.534 30.159 29.700 -0.125 0.000 1.075 369 E HN 0.243 nan 8.360 nan 0.000 0.460 370 G N 0.831 109.444 108.800 -0.311 0.000 2.179 370 G HA2 -0.378 3.600 3.960 0.030 0.000 0.260 370 G HA3 -0.378 3.600 3.960 0.030 0.000 0.260 370 G C 0.636 175.307 174.900 -0.382 0.000 0.977 370 G CA 0.569 45.459 45.100 -0.349 0.000 0.641 370 G HN 0.372 nan 8.290 nan 0.000 0.533 371 Y N -0.287 119.838 120.300 -0.292 0.000 2.200 371 Y HA 0.044 4.612 4.550 0.030 0.000 0.290 371 Y C 3.044 178.762 175.900 -0.304 0.000 1.137 371 Y CA 2.024 59.917 58.100 -0.345 0.000 1.163 371 Y CB -0.477 37.838 38.460 -0.243 0.000 0.988 371 Y HN 0.396 nan 8.280 nan 0.000 0.518 372 M N -0.432 118.781 119.600 -0.644 0.000 2.106 372 M HA -0.288 4.210 4.480 0.030 0.000 0.259 372 M C 1.919 177.871 176.300 -0.580 0.000 1.068 372 M CA 1.988 56.742 55.300 -0.909 0.000 1.100 372 M CB -0.337 31.293 32.600 -1.617 0.000 1.351 372 M HN 0.375 nan 8.290 nan 0.000 0.404 373 H N -0.082 118.642 119.070 -0.577 0.000 2.456 373 H HA -0.097 4.478 4.556 0.031 0.000 0.296 373 H C 1.777 177.058 175.328 -0.079 0.000 1.079 373 H CA 1.417 57.165 56.048 -0.501 0.000 1.322 373 H CB -0.176 29.359 29.762 -0.379 0.000 1.388 373 H HN 0.534 nan 8.280 nan 0.000 0.538 374 K N 0.556 120.954 120.400 -0.004 0.000 2.186 374 K HA -0.077 4.261 4.320 0.030 0.000 0.202 374 K C 1.921 178.372 176.600 -0.249 0.000 1.052 374 K CA 1.255 57.477 56.287 -0.108 0.000 0.965 374 K CB 0.236 32.714 32.500 -0.037 0.000 0.746 374 K HN 0.527 nan 8.250 nan 0.000 0.457 375 E N -0.273 119.991 120.200 0.107 0.000 2.526 375 E HA 0.104 4.472 4.350 0.030 0.000 0.208 375 E C -0.063 176.773 176.600 0.393 0.000 0.997 375 E CA -0.262 56.228 56.400 0.150 0.000 0.961 375 E CB 0.323 30.184 29.700 0.269 0.000 1.030 375 E HN -0.005 nan 8.360 nan 0.000 0.483 376 N N 0.814 119.796 118.700 0.470 0.000 2.432 376 N HA 0.366 5.124 4.740 0.030 0.000 0.292 376 N C -0.815 175.041 175.510 0.577 0.000 1.193 376 N CA -0.664 52.658 53.050 0.453 0.000 0.878 376 N CB 1.177 39.877 38.487 0.354 0.000 1.252 376 N HN 0.019 nan 8.380 nan 0.000 0.520 377 I N 1.675 122.433 120.570 0.313 0.000 2.331 377 I HA 0.224 4.412 4.170 0.030 0.000 0.292 377 I C -0.124 176.004 176.117 0.019 0.000 0.998 377 I CA -0.733 60.587 61.300 0.034 0.000 1.267 377 I CB 0.738 38.696 38.000 -0.069 0.000 1.386 377 I HN 0.307 nan 8.210 nan 0.000 0.476 378 L N 7.001 128.131 121.223 -0.154 0.000 2.313 378 L HA 0.458 4.816 4.340 0.030 0.000 0.282 378 L C 0.121 176.850 176.870 -0.235 0.000 1.092 378 L CA 0.984 55.563 54.840 -0.434 0.000 0.831 378 L CB 0.883 42.666 42.059 -0.460 0.000 1.159 378 L HN 0.774 nan 8.230 nan 0.000 0.442 379 T N 1.920 116.376 114.554 -0.163 0.000 2.754 379 T HA 0.525 4.893 4.350 0.030 0.000 0.296 379 T C -0.769 173.949 174.700 0.031 0.000 1.205 379 T CA -0.026 62.032 62.100 -0.070 0.000 1.009 379 T CB 1.129 69.933 68.868 -0.107 0.000 1.368 379 T HN 0.746 nan 8.240 nan 0.000 0.509 380 T N 1.253 115.778 114.554 -0.049 0.000 2.870 380 T HA 0.650 5.018 4.350 0.030 0.000 0.300 380 T C 0.202 174.799 174.700 -0.171 0.000 0.989 380 T CA -0.575 61.403 62.100 -0.203 0.000 1.139 380 T CB 0.580 69.115 68.868 -0.555 0.000 0.920 380 T HN 0.815 nan 8.240 nan 0.000 0.537 381 A N 2.561 125.306 122.820 -0.125 0.000 2.311 381 A HA 0.581 4.919 4.320 0.030 0.000 0.334 381 A C 1.057 178.637 177.584 -0.007 0.000 1.139 381 A CA -1.022 50.977 52.037 -0.063 0.000 0.830 381 A CB 0.732 19.699 19.000 -0.054 0.000 1.234 381 A HN 0.782 nan 8.150 nan 0.000 0.483 382 N N 0.327 119.018 118.700 -0.015 0.000 2.575 382 N HA -0.095 4.663 4.740 0.030 0.000 0.192 382 N C 0.520 176.020 175.510 -0.017 0.000 1.200 382 N CA 1.006 54.055 53.050 -0.003 0.000 0.897 382 N CB -0.194 38.289 38.487 -0.008 0.000 0.990 382 N HN 0.658 nan 8.380 nan 0.000 0.449 383 N N -1.318 117.359 118.700 -0.040 0.000 2.203 383 N HA 0.186 4.944 4.740 0.030 0.000 0.207 383 N C 1.001 176.428 175.510 -0.138 0.000 1.130 383 N CA 0.403 53.412 53.050 -0.068 0.000 0.861 383 N CB 0.005 38.459 38.487 -0.054 0.000 1.005 383 N HN 0.028 nan 8.380 nan 0.000 0.507 384 G N -0.179 108.506 108.800 -0.191 0.000 2.176 384 G HA2 -0.326 3.652 3.960 0.030 0.000 0.253 384 G HA3 -0.326 3.652 3.960 0.030 0.000 0.253 384 G C 0.448 174.923 174.900 -0.708 0.000 0.979 384 G CA 0.506 45.293 45.100 -0.521 0.000 0.641 384 G HN 0.506 nan 8.290 nan 0.000 0.530 385 R N -1.555 118.683 120.500 -0.437 0.000 3.006 385 R HA 0.753 5.111 4.340 0.030 0.000 0.150 385 R C -0.296 175.474 176.300 -0.883 0.000 1.285 385 R CA -0.558 55.191 56.100 -0.585 0.000 0.813 385 R CB 0.456 30.647 30.300 -0.182 0.000 1.582 385 R HN 0.224 nan 8.270 nan 0.000 0.441 386 Y N -0.614 119.705 120.300 0.032 0.000 2.609 386 Y HA 0.661 5.229 4.550 0.030 0.000 0.342 386 Y C -0.480 175.375 175.900 -0.076 0.000 1.058 386 Y CA -0.957 57.120 58.100 -0.037 0.000 1.055 386 Y CB 1.895 40.298 38.460 -0.095 0.000 1.292 386 Y HN 0.299 nan 8.280 nan 0.000 0.476 387 I N 0.155 120.727 120.570 0.003 0.000 2.918 387 I HA 0.413 4.601 4.170 0.030 0.000 0.301 387 I C -2.012 174.029 176.117 -0.127 0.000 1.312 387 I CA -0.895 60.393 61.300 -0.020 0.000 1.007 387 I CB 2.078 40.094 38.000 0.026 0.000 1.281 387 I HN 0.580 nan 8.210 nan 0.000 0.440 388 Y N 5.510 125.844 120.300 0.057 0.000 2.326 388 Y HA 0.542 5.109 4.550 0.030 0.000 0.337 388 Y C 0.192 176.165 175.900 0.122 0.000 1.023 388 Y CA -0.126 58.007 58.100 0.055 0.000 1.143 388 Y CB 1.194 39.643 38.460 -0.018 0.000 1.183 388 Y HN 0.428 nan 8.280 nan 0.000 0.485 389 Q N 1.538 121.493 119.800 0.259 0.000 2.857 389 Q HA 0.904 5.262 4.340 0.030 0.000 0.319 389 Q C -1.359 174.749 176.000 0.180 0.000 0.963 389 Q CA -1.261 54.682 55.803 0.235 0.000 0.770 389 Q CB 2.597 31.417 28.738 0.137 0.000 1.492 389 Q HN 0.653 nan 8.270 nan 0.000 0.493 390 A N -0.898 121.998 122.820 0.126 0.000 2.604 390 A HA 0.918 5.256 4.320 0.030 0.000 0.295 390 A C -0.788 176.731 177.584 -0.108 0.000 1.067 390 A CA 0.089 52.123 52.037 -0.004 0.000 0.683 390 A CB 2.024 20.832 19.000 -0.320 0.000 1.281 390 A HN 0.953 nan 8.150 nan 0.000 0.407 391 G N -0.939 107.816 108.800 -0.075 0.000 2.333 391 G HA2 0.496 4.474 3.960 0.030 0.000 0.330 391 G HA3 0.496 4.474 3.960 0.030 0.000 0.330 391 G C 0.395 175.408 174.900 0.189 0.000 1.465 391 G CA 0.733 45.723 45.100 -0.184 0.000 0.996 391 G HN 1.949 nan 8.290 nan 0.000 0.655 392 T N -1.828 112.879 114.554 0.254 0.000 2.962 392 T HA -0.072 4.297 4.350 0.030 0.000 0.270 392 T C 2.614 177.400 174.700 0.144 0.000 1.088 392 T CA 2.458 64.697 62.100 0.231 0.000 1.127 392 T CB -0.341 68.658 68.868 0.217 0.000 0.883 392 T HN 1.783 nan 8.240 nan 0.000 0.493 393 S N 1.352 117.133 115.700 0.136 0.000 2.474 393 S HA 0.100 4.588 4.470 0.030 0.000 0.235 393 S C 1.827 176.462 174.600 0.059 0.000 0.997 393 S CA 0.454 58.740 58.200 0.143 0.000 0.949 393 S CB -0.749 62.653 63.200 0.337 0.000 0.766 393 S HN 0.601 nan 8.310 nan 0.000 0.517 394 L N 0.048 121.304 121.223 0.054 0.000 2.513 394 L HA 0.377 4.735 4.340 0.030 0.000 0.222 394 L C 2.812 179.693 176.870 0.017 0.000 1.096 394 L CA 0.599 55.442 54.840 0.005 0.000 0.857 394 L CB -0.427 41.631 42.059 -0.001 0.000 1.026 394 L HN 0.414 nan 8.230 nan 0.000 0.469 395 A N 0.090 122.947 122.820 0.063 0.000 1.903 395 A HA -0.090 4.248 4.320 0.030 0.000 0.213 395 A C 2.315 179.928 177.584 0.047 0.000 1.185 395 A CA 1.738 53.812 52.037 0.061 0.000 0.628 395 A CB -0.681 18.377 19.000 0.096 0.000 0.830 395 A HN 0.262 nan 8.150 nan 0.000 0.446 396 T N 1.228 115.813 114.554 0.053 0.000 2.665 396 T HA -0.102 4.266 4.350 0.030 0.000 0.268 396 T C -0.362 174.357 174.700 0.032 0.000 1.035 396 T CA 1.812 63.939 62.100 0.045 0.000 1.151 396 T CB -1.202 67.697 68.868 0.052 0.000 0.862 396 T HN 0.461 nan 8.240 nan 0.000 0.438 397 P HA -0.058 nan 4.420 nan 0.000 0.220 397 P C 1.174 178.476 177.300 0.004 0.000 1.148 397 P CA 1.178 64.277 63.100 -0.001 0.000 0.803 397 P CB -0.069 31.607 31.700 -0.039 0.000 0.782 398 K N -0.273 120.132 120.400 0.009 0.000 2.097 398 K HA -0.043 4.296 4.320 0.030 0.000 0.205 398 K C 2.090 178.708 176.600 0.030 0.000 1.050 398 K CA 1.131 57.428 56.287 0.018 0.000 0.938 398 K CB -0.691 31.819 32.500 0.017 0.000 0.718 398 K HN 0.051 nan 8.250 nan 0.000 0.442 399 V N 1.268 121.204 119.914 0.037 0.000 2.358 399 V HA -0.197 3.941 4.120 0.030 0.000 0.246 399 V C 2.186 178.301 176.094 0.035 0.000 1.047 399 V CA 1.694 64.021 62.300 0.045 0.000 1.035 399 V CB -0.292 31.567 31.823 0.060 0.000 0.658 399 V HN 0.240 nan 8.190 nan 0.000 0.452 400 S N 0.832 116.552 115.700 0.033 0.000 2.356 400 S HA -0.140 4.348 4.470 0.030 0.000 0.223 400 S C 2.137 176.756 174.600 0.032 0.000 1.032 400 S CA 1.464 59.683 58.200 0.032 0.000 1.005 400 S CB -0.822 62.400 63.200 0.037 0.000 0.867 400 S HN 0.678 nan 8.310 nan 0.000 0.449 401 G N 1.527 110.345 108.800 0.029 0.000 2.446 401 G HA2 -0.137 3.842 3.960 0.030 0.000 0.217 401 G HA3 -0.137 3.842 3.960 0.030 0.000 0.217 401 G C 1.585 176.502 174.900 0.028 0.000 1.168 401 G CA 1.054 46.174 45.100 0.032 0.000 0.771 401 G HN 0.588 nan 8.290 nan 0.000 0.551 402 A N 0.579 123.414 122.820 0.025 0.000 1.883 402 A HA 0.042 4.380 4.320 0.030 0.000 0.217 402 A C 2.456 180.052 177.584 0.020 0.000 1.186 402 A CA 1.455 53.505 52.037 0.021 0.000 0.624 402 A CB -0.471 18.547 19.000 0.030 0.000 0.822 402 A HN 0.364 nan 8.150 nan 0.000 0.444 403 L N -0.876 120.357 121.223 0.017 0.000 2.131 403 L HA -0.189 4.169 4.340 0.030 0.000 0.210 403 L C 3.049 179.928 176.870 0.015 0.000 1.092 403 L CA 0.935 55.780 54.840 0.009 0.000 0.759 403 L CB -0.461 41.595 42.059 -0.004 0.000 0.903 403 L HN 0.453 nan 8.230 nan 0.000 0.435 404 A N 0.076 122.907 122.820 0.020 0.000 1.898 404 A HA -0.135 4.203 4.320 0.030 0.000 0.216 404 A C 2.239 179.826 177.584 0.006 0.000 1.181 404 A CA 1.237 53.286 52.037 0.020 0.000 0.620 404 A CB -0.596 18.425 19.000 0.035 0.000 0.819 404 A HN 0.340 nan 8.150 nan 0.000 0.442 405 L N -0.638 120.585 121.223 0.000 0.000 2.046 405 L HA -0.192 4.166 4.340 0.030 0.000 0.208 405 L C 2.500 179.339 176.870 -0.052 0.000 1.077 405 L CA 1.349 56.171 54.840 -0.030 0.000 0.747 405 L CB -0.581 41.459 42.059 -0.031 0.000 0.896 405 L HN 0.369 nan 8.230 nan 0.000 0.432 406 I N -0.131 120.447 120.570 0.013 0.000 2.179 406 I HA -0.320 3.868 4.170 0.030 0.000 0.242 406 I C 2.450 178.622 176.117 0.092 0.000 1.088 406 I CA 1.506 62.871 61.300 0.110 0.000 1.357 406 I CB -0.204 37.877 38.000 0.136 0.000 1.051 406 I HN 0.156 nan 8.210 nan 0.000 0.409 407 I N 0.656 121.248 120.570 0.038 0.000 2.163 407 I HA -0.323 3.865 4.170 0.030 0.000 0.243 407 I C 2.021 178.117 176.117 -0.035 0.000 1.085 407 I CA 1.474 62.789 61.300 0.026 0.000 1.347 407 I CB -0.468 37.544 38.000 0.019 0.000 1.044 407 I HN 0.258 nan 8.210 nan 0.000 0.408 408 D N 0.515 120.869 120.400 -0.076 0.000 2.123 408 D HA -0.170 4.488 4.640 0.030 0.000 0.200 408 D C 2.069 178.162 176.300 -0.345 0.000 0.976 408 D CA 1.043 54.960 54.000 -0.138 0.000 0.831 408 D CB -0.181 40.573 40.800 -0.075 0.000 0.974 408 D HN 0.096 nan 8.370 nan 0.000 0.469 409 K N 0.017 120.183 120.400 -0.391 0.000 2.057 409 K HA -0.115 4.223 4.320 0.030 0.000 0.207 409 K C 1.178 177.237 176.600 -0.901 0.000 1.049 409 K CA 1.191 57.069 56.287 -0.682 0.000 0.931 409 K CB -0.288 31.690 32.500 -0.869 0.000 0.714 409 K HN 0.249 nan 8.250 nan 0.000 0.440 410 Y N -0.404 119.731 120.300 -0.275 0.000 2.507 410 Y HA 0.225 4.793 4.550 0.030 0.000 0.254 410 Y C -0.438 175.406 175.900 -0.093 0.000 1.171 410 Y CA -0.313 57.682 58.100 -0.174 0.000 1.238 410 Y CB 0.142 38.559 38.460 -0.071 0.000 1.148 410 Y HN 0.116 nan 8.280 nan 0.000 0.525 411 H N -0.197 118.917 119.070 0.074 0.000 2.750 411 H HA -0.161 4.413 4.556 0.030 0.000 0.327 411 H C 0.136 175.512 175.328 0.079 0.000 1.199 411 H CA 0.738 56.820 56.048 0.056 0.000 1.149 411 H CB -1.696 28.091 29.762 0.042 0.000 1.543 411 H HN 0.473 nan 8.280 nan 0.000 0.427 412 L N -0.004 121.302 121.223 0.139 0.000 2.791 412 L HA 0.082 4.440 4.340 0.030 0.000 0.239 412 L C 1.865 178.786 176.870 0.086 0.000 1.203 412 L CA -0.015 54.903 54.840 0.130 0.000 1.002 412 L CB 0.097 42.224 42.059 0.113 0.000 1.295 412 L HN 0.229 nan 8.230 nan 0.000 0.504 413 E N 0.828 121.068 120.200 0.066 0.000 2.097 413 E HA -0.225 4.143 4.350 0.030 0.000 0.196 413 E C 1.712 178.291 176.600 -0.034 0.000 1.000 413 E CA 1.252 57.663 56.400 0.018 0.000 0.804 413 E CB 0.095 29.806 29.700 0.018 0.000 0.740 413 E HN 0.413 nan 8.360 nan 0.000 0.454 414 K N -0.180 120.185 120.400 -0.060 0.000 2.288 414 K HA -0.029 4.309 4.320 0.030 0.000 0.201 414 K C 0.355 176.648 176.600 -0.512 0.000 1.048 414 K CA 0.692 56.827 56.287 -0.253 0.000 0.956 414 K CB 0.239 32.586 32.500 -0.255 0.000 0.746 414 K HN 0.245 nan 8.250 nan 0.000 0.461 415 H N 0.156 119.230 119.070 0.007 0.000 2.379 415 H HA 0.133 4.707 4.556 0.030 0.000 0.229 415 H C -2.043 173.281 175.328 -0.006 0.000 1.423 415 H CA -1.566 54.481 56.048 -0.001 0.000 1.375 415 H CB 1.106 30.868 29.762 0.001 0.000 1.592 415 H HN 0.017 nan 8.280 nan 0.000 0.507 416 P HA -0.169 nan 4.420 nan 0.000 0.221 416 P C 1.266 178.570 177.300 0.008 0.000 1.145 416 P CA 1.081 64.193 63.100 0.020 0.000 0.795 416 P CB 0.610 32.306 31.700 -0.006 0.000 0.775 417 D N 0.551 120.964 120.400 0.023 0.000 2.218 417 D HA -0.145 4.513 4.640 0.030 0.000 0.204 417 D C 1.807 178.091 176.300 -0.027 0.000 0.976 417 D CA 1.135 55.132 54.000 -0.005 0.000 0.853 417 D CB -0.274 40.538 40.800 0.020 0.000 0.939 417 D HN 0.110 nan 8.370 nan 0.000 0.481 418 K N -0.140 120.263 120.400 0.005 0.000 2.147 418 K HA -0.021 4.317 4.320 0.030 0.000 0.205 418 K C 2.118 178.686 176.600 -0.053 0.000 1.049 418 K CA 1.003 57.277 56.287 -0.022 0.000 0.936 418 K CB -0.059 32.443 32.500 0.002 0.000 0.722 418 K HN 0.114 nan 8.250 nan 0.000 0.446 419 A N 1.459 124.255 122.820 -0.039 0.000 1.930 419 A HA -0.115 4.223 4.320 0.030 0.000 0.217 419 A C 2.089 179.592 177.584 -0.135 0.000 1.175 419 A CA 1.115 53.122 52.037 -0.049 0.000 0.627 419 A CB -0.483 18.509 19.000 -0.013 0.000 0.815 419 A HN 0.149 nan 8.150 nan 0.000 0.443 420 I N -0.363 120.087 120.570 -0.199 0.000 2.179 420 I HA -0.215 3.973 4.170 0.030 0.000 0.242 420 I C 2.447 178.231 176.117 -0.555 0.000 1.088 420 I CA 1.253 62.290 61.300 -0.439 0.000 1.357 420 I CB -0.326 37.432 38.000 -0.403 0.000 1.051 420 I HN 0.270 nan 8.210 nan 0.000 0.409 421 E N 0.665 120.697 120.200 -0.280 0.000 2.077 421 E HA -0.208 4.160 4.350 0.030 0.000 0.193 421 E C 2.202 178.733 176.600 -0.115 0.000 0.989 421 E CA 1.067 57.370 56.400 -0.162 0.000 0.800 421 E CB -0.427 29.235 29.700 -0.064 0.000 0.746 421 E HN 0.475 nan 8.360 nan 0.000 0.452 422 L N 0.593 121.758 121.223 -0.098 0.000 2.046 422 L HA -0.172 4.186 4.340 0.030 0.000 0.208 422 L C 2.447 179.304 176.870 -0.022 0.000 1.077 422 L CA 0.854 55.674 54.840 -0.034 0.000 0.747 422 L CB -0.200 41.782 42.059 -0.129 0.000 0.896 422 L HN 0.124 nan 8.230 nan 0.000 0.432 423 L N -0.873 120.296 121.223 -0.091 0.000 1.989 423 L HA -0.276 4.082 4.340 0.030 0.000 0.211 423 L C 2.334 179.229 176.870 0.041 0.000 1.071 423 L CA 2.003 56.815 54.840 -0.047 0.000 0.749 423 L CB -0.917 41.065 42.059 -0.128 0.000 0.890 423 L HN 0.237 nan 8.230 nan 0.000 0.431 424 Y N -0.378 119.839 120.300 -0.139 0.000 2.242 424 Y HA -0.133 4.435 4.550 0.030 0.000 0.291 424 Y C 2.656 178.372 175.900 -0.308 0.000 1.137 424 Y CA 1.074 58.983 58.100 -0.319 0.000 1.181 424 Y CB -0.735 37.317 38.460 -0.680 0.000 0.989 424 Y HN 0.383 nan 8.280 nan 0.000 0.527 425 Q N -1.623 118.105 119.800 -0.120 0.000 2.339 425 Q HA 0.019 4.377 4.340 0.030 0.000 0.205 425 Q C 0.934 176.649 176.000 -0.475 0.000 0.925 425 Q CA 0.968 56.588 55.803 -0.305 0.000 0.898 425 Q CB 0.219 28.709 28.738 -0.412 0.000 1.013 425 Q HN 0.636 nan 8.270 nan 0.000 0.504 426 H N -2.001 117.066 119.070 -0.006 0.000 3.398 426 H HA 0.328 4.902 4.556 0.030 0.000 0.260 426 H C 0.721 176.056 175.328 0.012 0.000 1.189 426 H CA 0.479 56.523 56.048 -0.007 0.000 1.145 426 H CB 1.019 30.749 29.762 -0.054 0.000 1.599 426 H HN 0.173 nan 8.280 nan 0.000 0.615 427 G N 1.444 110.310 108.800 0.109 0.000 3.651 427 G HA2 0.112 4.090 3.960 0.030 0.000 0.279 427 G HA3 0.112 4.090 3.960 0.030 0.000 0.279 427 G C 0.372 175.330 174.900 0.097 0.000 1.024 427 G CA 0.165 45.323 45.100 0.098 0.000 0.813 427 G HN 0.267 nan 8.290 nan 0.000 0.518 428 T N -3.035 111.575 114.554 0.095 0.000 2.906 428 T HA 0.640 5.008 4.350 0.030 0.000 0.295 428 T C -0.234 174.509 174.700 0.072 0.000 1.075 428 T CA -0.531 61.623 62.100 0.091 0.000 1.005 428 T CB 1.878 70.811 68.868 0.109 0.000 1.136 428 T HN 0.069 nan 8.240 nan 0.000 0.498 429 S N 0.037 115.769 115.700 0.054 0.000 2.576 429 S HA 0.292 4.780 4.470 0.030 0.000 0.276 429 S C 0.361 174.971 174.600 0.016 0.000 1.339 429 S CA -0.559 57.659 58.200 0.031 0.000 1.039 429 S CB 0.062 63.266 63.200 0.006 0.000 0.902 429 S HN 0.702 nan 8.310 nan 0.000 0.516 430 K N 3.115 123.522 120.400 0.012 0.000 2.681 430 K HA 0.249 4.587 4.320 0.030 0.000 0.211 430 K C 0.008 176.594 176.600 -0.022 0.000 1.075 430 K CA -0.268 56.023 56.287 0.007 0.000 1.141 430 K CB 0.062 32.577 32.500 0.025 0.000 0.896 430 K HN 0.484 nan 8.250 nan 0.000 0.470 431 N N 0.875 119.540 118.700 -0.057 0.000 2.220 431 N HA 0.026 4.784 4.740 0.030 0.000 0.195 431 N C -0.671 174.735 175.510 -0.172 0.000 1.123 431 N CA 0.166 53.165 53.050 -0.087 0.000 0.874 431 N CB 0.514 38.957 38.487 -0.072 0.000 0.995 431 N HN 0.243 nan 8.380 nan 0.000 0.498 432 N N 1.690 120.241 118.700 -0.247 0.000 2.419 432 N HA 0.246 5.004 4.740 0.030 0.000 0.277 432 N C -0.420 174.861 175.510 -0.382 0.000 1.006 432 N CA -0.473 52.248 53.050 -0.547 0.000 0.923 432 N CB 1.301 39.316 38.487 -0.787 0.000 1.140 432 N HN -0.019 nan 8.380 nan 0.000 0.488 433 K N 0.818 121.023 120.400 -0.324 0.000 2.555 433 K HA 0.577 4.915 4.320 0.030 0.000 0.279 433 K C -3.301 173.415 176.600 0.193 0.000 0.986 433 K CA -1.573 54.727 56.287 0.021 0.000 0.880 433 K CB 0.479 32.989 32.500 0.016 0.000 1.474 433 K HN 0.207 nan 8.250 nan 0.000 0.433 434 P HA 0.265 nan 4.420 nan 0.000 0.277 434 P C 0.523 177.957 177.300 0.225 0.000 1.271 434 P CA -0.602 62.606 63.100 0.181 0.000 0.795 434 P CB 0.468 32.249 31.700 0.134 0.000 1.101 435 F N 1.218 121.201 119.950 0.056 0.000 2.171 435 F HA -0.218 4.327 4.527 0.030 0.000 0.300 435 F C 2.392 178.209 175.800 0.029 0.000 1.090 435 F CA 2.327 60.331 58.000 0.008 0.000 1.293 435 F CB -0.503 38.459 39.000 -0.063 0.000 1.013 435 F HN 0.303 nan 8.300 nan 0.000 0.486 436 S N -0.163 115.689 115.700 0.254 0.000 2.469 436 S HA -0.142 4.347 4.470 0.030 0.000 0.238 436 S C 1.972 176.676 174.600 0.172 0.000 0.998 436 S CA 0.775 59.110 58.200 0.225 0.000 0.957 436 S CB -0.388 62.949 63.200 0.229 0.000 0.764 436 S HN 0.407 nan 8.310 nan 0.000 0.514 437 R N -0.575 119.925 120.500 -0.000 0.000 2.164 437 R HA 0.245 4.603 4.340 0.030 0.000 0.198 437 R C 0.958 176.983 176.300 -0.458 0.000 1.028 437 R CA 0.805 56.736 56.100 -0.282 0.000 1.083 437 R CB -0.315 29.650 30.300 -0.558 0.000 1.026 437 R HN 0.575 nan 8.270 nan 0.000 0.514 438 Y N 0.087 120.290 120.300 -0.161 0.000 2.445 438 Y HA 0.288 4.856 4.550 0.031 0.000 0.247 438 Y C 1.503 177.174 175.900 -0.382 0.000 1.129 438 Y CA 0.268 58.247 58.100 -0.202 0.000 1.251 438 Y CB 0.545 38.916 38.460 -0.148 0.000 1.176 438 Y HN 0.266 nan 8.280 nan 0.000 0.522 439 G N 0.908 109.339 108.800 -0.614 0.000 2.574 439 G HA2 -0.362 3.616 3.960 0.030 0.000 0.286 439 G HA3 -0.362 3.616 3.960 0.030 0.000 0.286 439 G C 0.723 174.866 174.900 -1.262 0.000 1.212 439 G CA 0.585 44.840 45.100 -1.408 0.000 0.979 439 G HN 0.459 nan 8.290 nan 0.000 0.557 440 H N 2.409 121.100 119.070 -0.632 0.000 2.546 440 H HA 0.314 4.888 4.556 0.030 0.000 0.277 440 H C 1.640 176.923 175.328 -0.075 0.000 1.004 440 H CA 2.039 57.978 56.048 -0.181 0.000 1.231 440 H CB -0.061 29.642 29.762 -0.097 0.000 1.382 440 H HN 1.698 nan 8.280 nan 0.000 0.580 441 G N 0.493 109.291 108.800 -0.004 0.000 2.334 441 G HA2 -0.139 3.839 3.960 0.030 0.000 0.315 441 G HA3 -0.139 3.839 3.960 0.030 0.000 0.315 441 G C -1.199 173.738 174.900 0.061 0.000 1.284 441 G CA -0.735 44.378 45.100 0.021 0.000 0.985 441 G HN 0.195 nan 8.290 nan 0.000 0.504 442 E N -0.285 119.941 120.200 0.043 0.000 2.316 442 E HA 0.412 4.780 4.350 0.030 0.000 0.275 442 E C 0.504 177.149 176.600 0.075 0.000 1.029 442 E CA -0.780 55.663 56.400 0.073 0.000 0.871 442 E CB 0.844 30.576 29.700 0.054 0.000 1.022 442 E HN 0.712 nan 8.360 nan 0.000 0.418 443 L N 4.693 125.968 121.223 0.086 0.000 2.615 443 L HA -0.042 4.316 4.340 0.030 0.000 0.284 443 L C -0.596 176.321 176.870 0.079 0.000 1.237 443 L CA 1.204 56.095 54.840 0.085 0.000 0.905 443 L CB 0.445 42.550 42.059 0.077 0.000 1.149 443 L HN 0.524 nan 8.230 nan 0.000 0.499 444 D N 3.709 124.159 120.400 0.083 0.000 2.358 444 D HA 0.167 4.825 4.640 0.030 0.000 0.253 444 D C 0.631 176.987 176.300 0.093 0.000 1.288 444 D CA -0.364 53.693 54.000 0.093 0.000 0.950 444 D CB 1.192 42.054 40.800 0.104 0.000 1.197 444 D HN 0.337 nan 8.370 nan 0.000 0.550 445 V N 3.567 123.525 119.914 0.074 0.000 2.515 445 V HA -0.214 3.924 4.120 0.030 0.000 0.250 445 V C 1.977 178.097 176.094 0.042 0.000 1.058 445 V CA 1.322 63.643 62.300 0.036 0.000 1.064 445 V CB -0.794 31.016 31.823 -0.022 0.000 0.675 445 V HN 0.610 nan 8.190 nan 0.000 0.461 446 Y N 1.242 121.525 120.300 -0.028 0.000 2.145 446 Y HA -0.241 4.327 4.550 0.030 0.000 0.286 446 Y C 2.525 178.432 175.900 0.012 0.000 1.145 446 Y CA 1.889 59.975 58.100 -0.022 0.000 1.148 446 Y CB -0.129 38.325 38.460 -0.010 0.000 0.981 446 Y HN 0.137 nan 8.280 nan 0.000 0.507 447 K N -0.113 120.359 120.400 0.120 0.000 2.002 447 K HA -0.174 4.164 4.320 0.030 0.000 0.209 447 K C 2.364 178.969 176.600 0.009 0.000 1.048 447 K CA 1.177 57.497 56.287 0.056 0.000 0.930 447 K CB -0.526 32.049 32.500 0.124 0.000 0.714 447 K HN 0.394 nan 8.250 nan 0.000 0.438 448 A N 1.389 124.237 122.820 0.046 0.000 1.948 448 A HA -0.165 4.173 4.320 0.030 0.000 0.220 448 A C 1.989 179.646 177.584 0.121 0.000 1.177 448 A CA 1.475 53.560 52.037 0.080 0.000 0.636 448 A CB -0.595 18.451 19.000 0.077 0.000 0.815 448 A HN 0.215 nan 8.150 nan 0.000 0.449 449 L N -0.864 120.354 121.223 -0.008 0.000 2.558 449 L HA 0.079 4.437 4.340 0.030 0.000 0.225 449 L C 0.784 177.598 176.870 -0.094 0.000 1.128 449 L CA 0.185 54.986 54.840 -0.065 0.000 0.868 449 L CB -0.087 41.873 42.059 -0.164 0.000 1.006 449 L HN 0.334 nan 8.230 nan 0.000 0.454 450 N N -0.940 117.684 118.700 -0.128 0.000 2.338 450 N HA 0.095 4.853 4.740 0.030 0.000 0.251 450 N C 1.333 176.809 175.510 -0.056 0.000 1.199 450 N CA 0.119 53.078 53.050 -0.152 0.000 0.879 450 N CB 1.342 39.608 38.487 -0.368 0.000 1.159 450 N HN 0.005 nan 8.380 nan 0.000 0.514 451 V N 0.759 120.680 119.914 0.012 0.000 2.490 451 V HA -0.194 3.944 4.120 0.030 0.000 0.250 451 V C 2.424 178.474 176.094 -0.074 0.000 1.061 451 V CA 2.034 64.273 62.300 -0.103 0.000 1.064 451 V CB -0.511 31.138 31.823 -0.290 0.000 0.670 451 V HN 0.330 nan 8.190 nan 0.000 0.461 452 A N 0.049 122.887 122.820 0.030 0.000 2.119 452 A HA -0.051 4.287 4.320 0.030 0.000 0.217 452 A C 1.259 178.839 177.584 -0.006 0.000 1.153 452 A CA 0.879 52.927 52.037 0.019 0.000 0.692 452 A CB -0.341 18.702 19.000 0.071 0.000 0.799 452 A HN 0.590 nan 8.150 nan 0.000 0.458 453 N N 1.798 120.487 118.700 -0.018 0.000 3.271 453 N HA 0.111 4.869 4.740 0.030 0.000 0.303 453 N C -0.798 174.704 175.510 -0.013 0.000 1.415 453 N CA -0.020 53.019 53.050 -0.018 0.000 1.159 453 N CB 0.509 38.977 38.487 -0.031 0.000 1.432 453 N HN 0.398 nan 8.380 nan 0.000 0.521 454 Q N 1.148 120.941 119.800 -0.012 0.000 2.332 454 Q HA 0.072 4.430 4.340 0.030 0.000 0.263 454 Q C 0.522 176.531 176.000 0.015 0.000 0.979 454 Q CA 0.327 56.130 55.803 -0.001 0.000 0.885 454 Q CB 1.399 30.133 28.738 -0.008 0.000 1.218 454 Q HN 0.421 nan 8.270 nan 0.000 0.405 455 K N -0.394 120.024 120.400 0.030 0.000 2.274 455 K HA 0.721 5.059 4.320 0.030 0.000 0.262 455 K C -0.764 175.854 176.600 0.031 0.000 0.961 455 K CA -0.800 55.507 56.287 0.034 0.000 0.833 455 K CB 1.537 34.065 32.500 0.048 0.000 1.102 455 K HN 0.438 nan 8.250 nan 0.000 0.436 456 A N 2.339 125.174 122.820 0.025 0.000 2.425 456 A HA 0.467 4.805 4.320 0.030 0.000 0.249 456 A C -0.105 177.494 177.584 0.024 0.000 1.084 456 A CA 0.012 52.063 52.037 0.023 0.000 0.781 456 A CB 0.073 19.084 19.000 0.018 0.000 1.019 456 A HN 0.993 nan 8.150 nan 0.000 0.490 457 S N 0.000 115.714 115.700 0.024 0.000 2.498 457 S HA 0.000 4.488 4.470 0.030 0.000 0.327 457 S CA 0.000 58.213 58.200 0.022 0.000 1.107 457 S CB 0.000 63.216 63.200 0.026 0.000 0.593 457 S HN 0.000 nan 8.310 nan 0.000 0.517