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 1zqx_1_A DATA FIRST_RESID 91 DATA SEQUENCE DDTSSSINFL TRVTGIGPSA ARKLVDEGIK TLEDLRKNED KLNHHQRIGL DATA SEQUENCE KYFEDFEKRI PREEMLQMQD IVLNEVKKLD PEYIATVCGS FRRGAESSGD DATA SEQUENCE MDVLLTHPNF TSESSKQPKL LHRVVEQLQK VRFITDTLSK GETKFMGVCQ DATA SEQUENCE LPSENXXXEY PHRRIDIRLI PKDQYYCGVL YFTGSDIFNK NMRAHALEKG DATA SEQUENCE FTINEYTIRP LGVTGVAGEP LPVDSEQDIF DYIQWRYREP KDRSE 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 91 D HA 0.000 nan 4.640 nan 0.000 0.175 91 D C 0.000 176.306 176.300 0.011 0.000 2.045 91 D CA 0.000 54.006 54.000 0.010 0.000 0.868 91 D CB 0.000 40.803 40.800 0.005 0.000 0.688 92 D N -1.392 119.011 120.400 0.006 0.000 2.403 92 D HA 0.171 4.809 4.640 -0.002 0.000 0.227 92 D C 1.690 177.989 176.300 -0.001 0.000 0.995 92 D CA 2.438 56.440 54.000 0.003 0.000 0.928 92 D CB -0.223 40.574 40.800 -0.004 0.000 0.887 92 D HN 0.470 nan 8.370 nan 0.000 0.529 93 T N -1.786 112.769 114.554 0.002 0.000 3.034 93 T HA 0.069 4.417 4.350 -0.002 0.000 0.248 93 T C 2.204 176.912 174.700 0.013 0.000 1.040 93 T CA 1.265 63.365 62.100 0.000 0.000 1.107 93 T CB -0.043 68.823 68.868 -0.003 0.000 0.932 93 T HN 0.324 nan 8.240 nan 0.000 0.474 94 S N 0.390 116.101 115.700 0.019 0.000 2.447 94 S HA -0.043 4.425 4.470 -0.002 0.000 0.233 94 S C 2.232 176.857 174.600 0.041 0.000 1.006 94 S CA 1.553 59.769 58.200 0.027 0.000 0.957 94 S CB -0.550 62.664 63.200 0.024 0.000 0.773 94 S HN 0.474 nan 8.310 nan 0.000 0.507 95 S N 0.306 116.028 115.700 0.038 0.000 2.383 95 S HA -0.064 4.405 4.470 -0.002 0.000 0.229 95 S C 2.063 176.709 174.600 0.077 0.000 1.030 95 S CA 1.801 60.032 58.200 0.052 0.000 1.002 95 S CB -0.551 62.667 63.200 0.030 0.000 0.829 95 S HN 0.601 nan 8.310 nan 0.000 0.467 96 S N 0.864 116.593 115.700 0.049 0.000 2.371 96 S HA 0.144 4.613 4.470 -0.002 0.000 0.224 96 S C 1.729 176.393 174.600 0.108 0.000 1.029 96 S CA 0.991 59.225 58.200 0.057 0.000 0.978 96 S CB -0.331 62.868 63.200 -0.002 0.000 0.833 96 S HN 0.515 nan 8.310 nan 0.000 0.466 97 I N 2.078 122.694 120.570 0.076 0.000 2.361 97 I HA -0.200 3.968 4.170 -0.002 0.000 0.251 97 I C 1.872 178.046 176.117 0.096 0.000 1.133 97 I CA 0.814 62.159 61.300 0.075 0.000 1.413 97 I CB -0.380 37.649 38.000 0.049 0.000 1.073 97 I HN 0.249 nan 8.210 nan 0.000 0.424 98 N N 0.770 119.533 118.700 0.105 0.000 2.120 98 N HA -0.226 4.512 4.740 -0.002 0.000 0.188 98 N C 1.681 177.274 175.510 0.138 0.000 1.024 98 N CA 1.360 54.474 53.050 0.106 0.000 0.852 98 N CB -0.491 38.050 38.487 0.090 0.000 1.003 98 N HN 0.290 nan 8.380 nan 0.000 0.424 99 F N 1.017 120.985 119.950 0.030 0.000 2.084 99 F HA -0.081 4.445 4.527 -0.002 0.000 0.296 99 F C 1.817 177.643 175.800 0.044 0.000 1.111 99 F CA 0.787 58.810 58.000 0.039 0.000 1.224 99 F CB -0.305 38.695 39.000 -0.000 0.000 0.991 99 F HN -0.108 nan 8.300 nan 0.000 0.471 100 L N 0.356 121.750 121.223 0.285 0.000 2.013 100 L HA -0.251 4.087 4.340 -0.002 0.000 0.212 100 L C 2.666 179.555 176.870 0.031 0.000 1.073 100 L CA 2.326 57.258 54.840 0.154 0.000 0.753 100 L CB -1.969 40.170 42.059 0.133 0.000 0.890 100 L HN 0.242 nan 8.230 nan 0.000 0.432 101 T N -1.164 113.410 114.554 0.034 0.000 2.918 101 T HA -0.217 4.131 4.350 -0.002 0.000 0.271 101 T C 1.959 176.656 174.700 -0.006 0.000 1.104 101 T CA 1.003 63.112 62.100 0.014 0.000 1.114 101 T CB -0.157 68.725 68.868 0.023 0.000 0.855 101 T HN 0.263 nan 8.240 nan 0.000 0.518 102 R N 0.072 120.547 120.500 -0.041 0.000 2.316 102 R HA 0.091 4.429 4.340 -0.002 0.000 0.202 102 R C 0.232 176.575 176.300 0.071 0.000 1.029 102 R CA 0.078 56.164 56.100 -0.023 0.000 1.018 102 R CB 0.215 30.473 30.300 -0.071 0.000 0.888 102 R HN 0.245 nan 8.270 nan 0.000 0.471 103 V N 1.395 121.356 119.914 0.079 0.000 2.432 103 V HA 0.024 4.142 4.120 -0.002 0.000 0.271 103 V C 0.598 176.716 176.094 0.040 0.000 1.046 103 V CA -0.369 62.006 62.300 0.124 0.000 0.945 103 V CB 1.352 33.223 31.823 0.080 0.000 0.992 103 V HN 0.059 nan 8.190 nan 0.000 0.471 104 T N 4.346 118.940 114.554 0.067 0.000 2.784 104 T HA 0.453 4.802 4.350 -0.002 0.000 0.291 104 T C 1.143 175.693 174.700 -0.250 0.000 0.942 104 T CA 1.145 63.227 62.100 -0.030 0.000 1.161 104 T CB -0.182 68.723 68.868 0.060 0.000 0.885 104 T HN 1.354 nan 8.240 nan 0.000 0.534 105 G N 4.976 113.567 108.800 -0.349 0.000 2.612 105 G HA2 -0.162 3.796 3.960 -0.002 0.000 0.200 105 G HA3 -0.162 3.796 3.960 -0.002 0.000 0.200 105 G C 0.018 174.818 174.900 -0.166 0.000 1.053 105 G CA -0.315 44.501 45.100 -0.473 0.000 0.707 105 G HN 0.755 nan 8.290 nan 0.000 0.497 106 I N 3.888 124.402 120.570 -0.094 0.000 2.460 106 I HA 0.481 4.650 4.170 -0.002 0.000 0.297 106 I C 1.425 177.534 176.117 -0.013 0.000 1.139 106 I CA 0.899 62.179 61.300 -0.033 0.000 1.340 106 I CB 0.486 38.483 38.000 -0.004 0.000 1.444 106 I HN 0.353 nan 8.210 nan 0.000 0.557 107 G N 6.848 115.645 108.800 -0.005 0.000 2.557 107 G HA2 0.384 4.342 3.960 -0.002 0.000 0.292 107 G HA3 0.384 4.342 3.960 -0.002 0.000 0.292 107 G C -1.915 172.994 174.900 0.015 0.000 1.237 107 G CA -0.916 44.189 45.100 0.009 0.000 0.978 107 G HN 0.312 nan 8.290 nan 0.000 0.498 108 P HA -0.021 nan 4.420 nan 0.000 0.212 108 P C 2.477 179.789 177.300 0.020 0.000 1.180 108 P CA 2.577 65.689 63.100 0.021 0.000 0.906 108 P CB -0.085 31.628 31.700 0.021 0.000 0.782 109 S N -0.134 115.577 115.700 0.019 0.000 2.387 109 S HA -0.187 4.282 4.470 -0.002 0.000 0.230 109 S C 2.082 176.692 174.600 0.017 0.000 1.035 109 S CA 2.147 60.358 58.200 0.018 0.000 1.014 109 S CB -1.370 61.841 63.200 0.019 0.000 0.836 109 S HN 0.130 nan 8.310 nan 0.000 0.466 110 A N 0.853 123.683 122.820 0.017 0.000 1.930 110 A HA 0.419 4.738 4.320 -0.002 0.000 0.217 110 A C 2.569 180.162 177.584 0.015 0.000 1.175 110 A CA 1.790 53.836 52.037 0.015 0.000 0.627 110 A CB -0.866 18.140 19.000 0.011 0.000 0.815 110 A HN 0.961 nan 8.150 nan 0.000 0.443 111 A N -0.186 122.645 122.820 0.019 0.000 1.929 111 A HA -0.053 4.265 4.320 -0.002 0.000 0.216 111 A C 2.213 179.812 177.584 0.025 0.000 1.176 111 A CA 1.130 53.183 52.037 0.025 0.000 0.628 111 A CB -0.387 18.633 19.000 0.033 0.000 0.816 111 A HN 0.526 nan 8.150 nan 0.000 0.444 112 R N 0.597 121.110 120.500 0.021 0.000 2.082 112 R HA -0.202 4.137 4.340 -0.002 0.000 0.234 112 R C 2.308 178.616 176.300 0.014 0.000 1.136 112 R CA 1.938 58.049 56.100 0.018 0.000 0.935 112 R CB -0.550 29.760 30.300 0.017 0.000 0.842 112 R HN 0.751 nan 8.270 nan 0.000 0.430 113 K N 0.627 121.035 120.400 0.013 0.000 2.074 113 K HA -0.161 4.158 4.320 -0.002 0.000 0.209 113 K C 1.775 178.380 176.600 0.008 0.000 1.048 113 K CA 1.587 57.880 56.287 0.010 0.000 0.926 113 K CB -0.436 32.071 32.500 0.010 0.000 0.713 113 K HN 0.018 nan 8.250 nan 0.000 0.444 114 L N 1.655 122.884 121.223 0.010 0.000 2.456 114 L HA -0.084 4.255 4.340 -0.002 0.000 0.224 114 L C 2.072 178.945 176.870 0.005 0.000 1.148 114 L CA 0.869 55.713 54.840 0.007 0.000 0.825 114 L CB -0.281 41.784 42.059 0.010 0.000 0.937 114 L HN 0.097 nan 8.230 nan 0.000 0.450 115 V N -2.518 117.401 119.914 0.008 0.000 2.878 115 V HA -0.053 4.065 4.120 -0.002 0.000 0.250 115 V C 1.761 177.855 176.094 0.000 0.000 1.075 115 V CA 0.834 63.137 62.300 0.004 0.000 1.096 115 V CB -0.447 31.382 31.823 0.009 0.000 0.724 115 V HN 0.327 nan 8.190 nan 0.000 0.467 116 D N 0.679 121.081 120.400 0.002 0.000 2.348 116 D HA -0.069 4.570 4.640 -0.002 0.000 0.216 116 D C 1.760 178.059 176.300 -0.002 0.000 0.970 116 D CA 0.705 54.706 54.000 0.001 0.000 0.889 116 D CB 0.200 41.002 40.800 0.003 0.000 0.912 116 D HN 0.533 nan 8.370 nan 0.000 0.524 117 E N -0.508 119.691 120.200 -0.003 0.000 2.476 117 E HA 0.151 4.499 4.350 -0.002 0.000 0.199 117 E C 1.361 177.955 176.600 -0.010 0.000 1.021 117 E CA 0.207 56.604 56.400 -0.005 0.000 0.907 117 E CB 1.042 30.740 29.700 -0.004 0.000 0.974 117 E HN 0.210 nan 8.360 nan 0.000 0.489 118 G N 1.232 110.026 108.800 -0.011 0.000 2.132 118 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.234 118 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.234 118 G C 0.459 175.344 174.900 -0.025 0.000 0.989 118 G CA 0.240 45.329 45.100 -0.018 0.000 0.676 118 G HN 0.388 nan 8.290 nan 0.000 0.522 119 I N -0.564 119.994 120.570 -0.021 0.000 2.297 119 I HA 0.860 5.029 4.170 -0.002 0.000 0.291 119 I C 0.857 176.958 176.117 -0.028 0.000 1.033 119 I CA 0.336 61.620 61.300 -0.026 0.000 1.253 119 I CB 0.470 38.460 38.000 -0.016 0.000 1.396 119 I HN 0.297 nan 8.210 nan 0.000 0.476 120 K N 2.253 122.620 120.400 -0.056 0.000 2.524 120 K HA 0.172 4.490 4.320 -0.002 0.000 0.210 120 K C 1.474 177.977 176.600 -0.161 0.000 1.340 120 K CA 1.022 57.264 56.287 -0.076 0.000 0.880 120 K CB 0.242 32.690 32.500 -0.087 0.000 1.616 120 K HN 0.848 nan 8.250 nan 0.000 0.457 121 T N 0.286 114.704 114.554 -0.226 0.000 2.889 121 T HA 0.067 4.416 4.350 -0.002 0.000 0.340 121 T C 1.348 175.871 174.700 -0.295 0.000 1.145 121 T CA -0.032 61.825 62.100 -0.406 0.000 0.986 121 T CB 0.298 68.973 68.868 -0.320 0.000 1.461 121 T HN 0.067 nan 8.240 nan 0.000 0.541 122 L N -1.728 119.310 121.223 -0.307 0.000 2.316 122 L HA 0.499 4.838 4.340 -0.002 0.000 0.207 122 L C 2.742 179.544 176.870 -0.113 0.000 1.070 122 L CA 1.371 56.131 54.840 -0.133 0.000 0.820 122 L CB -1.888 40.117 42.059 -0.089 0.000 0.992 122 L HN 0.805 nan 8.230 nan 0.000 0.466 123 E N 0.676 120.801 120.200 -0.126 0.000 2.268 123 E HA -0.207 4.141 4.350 -0.002 0.000 0.195 123 E C 1.645 178.197 176.600 -0.080 0.000 0.995 123 E CA 1.451 57.796 56.400 -0.092 0.000 0.836 123 E CB -1.110 28.539 29.700 -0.085 0.000 0.763 123 E HN 0.657 nan 8.360 nan 0.000 0.491 124 D N 0.210 120.555 120.400 -0.091 0.000 2.078 124 D HA -0.091 4.548 4.640 -0.002 0.000 0.193 124 D C 2.044 178.311 176.300 -0.054 0.000 0.990 124 D CA 1.024 54.982 54.000 -0.070 0.000 0.827 124 D CB -0.294 40.463 40.800 -0.073 0.000 0.975 124 D HN 0.397 nan 8.370 nan 0.000 0.451 125 L N 0.409 121.601 121.223 -0.053 0.000 1.997 125 L HA -0.257 4.081 4.340 -0.002 0.000 0.216 125 L C 2.545 179.388 176.870 -0.045 0.000 1.074 125 L CA 1.569 56.385 54.840 -0.040 0.000 0.763 125 L CB -0.353 41.685 42.059 -0.034 0.000 0.890 125 L HN 0.074 nan 8.230 nan 0.000 0.434 126 R N -0.157 120.309 120.500 -0.056 0.000 2.120 126 R HA -0.127 4.212 4.340 -0.002 0.000 0.234 126 R C 1.560 177.832 176.300 -0.046 0.000 1.123 126 R CA 0.839 56.905 56.100 -0.056 0.000 0.975 126 R CB -0.258 30.004 30.300 -0.063 0.000 0.866 126 R HN 0.207 nan 8.270 nan 0.000 0.446 127 K N 0.549 120.924 120.400 -0.043 0.000 2.522 127 K HA 0.093 4.411 4.320 -0.002 0.000 0.194 127 K C 0.284 176.867 176.600 -0.030 0.000 1.026 127 K CA 0.340 56.605 56.287 -0.036 0.000 1.119 127 K CB 0.098 32.577 32.500 -0.036 0.000 0.856 127 K HN 0.242 nan 8.250 nan 0.000 0.513 128 N N 0.389 119.071 118.700 -0.030 0.000 2.390 128 N HA 0.043 4.782 4.740 -0.002 0.000 0.259 128 N C 0.266 175.765 175.510 -0.019 0.000 1.395 128 N CA 0.018 53.054 53.050 -0.023 0.000 0.852 128 N CB 0.902 39.376 38.487 -0.021 0.000 1.371 128 N HN 0.188 nan 8.380 nan 0.000 0.491 129 E N 1.475 121.661 120.200 -0.023 0.000 2.108 129 E HA -0.244 4.104 4.350 -0.002 0.000 0.203 129 E C 1.146 177.742 176.600 -0.007 0.000 1.022 129 E CA 1.734 58.122 56.400 -0.020 0.000 0.823 129 E CB -0.068 29.617 29.700 -0.024 0.000 0.744 129 E HN 0.463 nan 8.360 nan 0.000 0.456 130 D N 0.543 120.940 120.400 -0.004 0.000 2.322 130 D HA -0.202 4.436 4.640 -0.002 0.000 0.210 130 D C 1.671 177.974 176.300 0.005 0.000 0.983 130 D CA 1.760 55.762 54.000 0.003 0.000 0.902 130 D CB -0.218 40.583 40.800 0.002 0.000 0.905 130 D HN 0.207 nan 8.370 nan 0.000 0.483 131 K N 0.524 120.925 120.400 0.002 0.000 2.379 131 K HA 0.257 4.575 4.320 -0.002 0.000 0.194 131 K C 1.489 178.094 176.600 0.009 0.000 1.031 131 K CA 0.062 56.352 56.287 0.005 0.000 1.037 131 K CB -0.309 32.192 32.500 0.002 0.000 0.824 131 K HN 0.205 nan 8.250 nan 0.000 0.516 132 L N 2.765 123.993 121.223 0.008 0.000 2.326 132 L HA 0.204 4.542 4.340 -0.002 0.000 0.278 132 L C 0.767 177.655 176.870 0.029 0.000 1.092 132 L CA -0.860 53.986 54.840 0.010 0.000 0.810 132 L CB 1.232 43.288 42.059 -0.004 0.000 1.153 132 L HN 0.603 nan 8.230 nan 0.000 0.439 133 N N 0.334 119.059 118.700 0.042 0.000 2.285 133 N HA -0.079 4.659 4.740 -0.002 0.000 0.262 133 N C 0.819 176.398 175.510 0.115 0.000 1.299 133 N CA -0.627 52.473 53.050 0.084 0.000 0.930 133 N CB 0.698 39.245 38.487 0.099 0.000 1.157 133 N HN 0.614 nan 8.380 nan 0.000 0.532 134 H N -1.012 118.096 119.070 0.064 0.000 2.353 134 H HA -0.174 4.381 4.556 -0.002 0.000 0.300 134 H C 2.062 177.464 175.328 0.124 0.000 1.090 134 H CA 2.133 58.224 56.048 0.072 0.000 1.327 134 H CB -0.355 29.444 29.762 0.061 0.000 1.383 134 H HN 0.733 nan 8.280 nan 0.000 0.508 135 H N 0.572 119.666 119.070 0.041 0.000 2.256 135 H HA -0.095 4.459 4.556 -0.002 0.000 0.299 135 H C 2.115 177.429 175.328 -0.023 0.000 1.071 135 H CA 2.347 58.392 56.048 -0.005 0.000 1.280 135 H CB -0.354 29.437 29.762 0.049 0.000 1.370 135 H HN 0.515 nan 8.280 nan 0.000 0.490 136 Q N 0.068 119.820 119.800 -0.080 0.000 2.152 136 Q HA -0.188 4.150 4.340 -0.002 0.000 0.206 136 Q C 2.552 178.515 176.000 -0.062 0.000 0.985 136 Q CA 1.553 57.283 55.803 -0.121 0.000 0.863 136 Q CB -0.094 28.601 28.738 -0.072 0.000 0.904 136 Q HN 0.396 nan 8.270 nan 0.000 0.422 137 R N 0.559 121.024 120.500 -0.059 0.000 2.082 137 R HA -0.188 4.150 4.340 -0.002 0.000 0.234 137 R C 2.168 178.397 176.300 -0.119 0.000 1.136 137 R CA 1.660 57.707 56.100 -0.089 0.000 0.935 137 R CB -0.194 30.053 30.300 -0.088 0.000 0.842 137 R HN 0.208 nan 8.270 nan 0.000 0.430 138 I N 0.400 120.882 120.570 -0.147 0.000 2.118 138 I HA -0.200 3.968 4.170 -0.002 0.000 0.241 138 I C 2.527 178.648 176.117 0.007 0.000 1.070 138 I CA 1.863 63.112 61.300 -0.084 0.000 1.327 138 I CB -2.007 35.985 38.000 -0.014 0.000 1.034 138 I HN 0.427 nan 8.210 nan 0.000 0.405 139 G N 1.153 110.024 108.800 0.119 0.000 2.442 139 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.219 139 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.219 139 G C 1.820 176.768 174.900 0.080 0.000 1.141 139 G CA 0.969 46.195 45.100 0.211 0.000 0.763 139 G HN 0.389 nan 8.290 nan 0.000 0.554 140 L N 0.703 121.937 121.223 0.019 0.000 2.046 140 L HA 0.068 4.407 4.340 -0.002 0.000 0.208 140 L C 2.579 179.402 176.870 -0.078 0.000 1.077 140 L CA 2.514 57.359 54.840 0.009 0.000 0.747 140 L CB -0.391 41.643 42.059 -0.040 0.000 0.896 140 L HN 0.228 nan 8.230 nan 0.000 0.432 141 K N -1.554 118.716 120.400 -0.216 0.000 2.360 141 K HA -0.187 4.131 4.320 -0.002 0.000 0.201 141 K C 0.225 176.432 176.600 -0.654 0.000 1.046 141 K CA 1.351 57.370 56.287 -0.447 0.000 0.945 141 K CB -0.036 32.117 32.500 -0.578 0.000 0.750 141 K HN 0.489 nan 8.250 nan 0.000 0.464 142 Y N -0.975 119.092 120.300 -0.389 0.000 2.715 142 Y HA 0.109 4.657 4.550 -0.003 0.000 0.255 142 Y C 0.747 176.337 175.900 -0.517 0.000 1.139 142 Y CA -1.011 56.718 58.100 -0.619 0.000 1.151 142 Y CB -0.170 37.547 38.460 -1.238 0.000 1.201 142 Y HN -0.025 nan 8.280 nan 0.000 0.556 143 F N 1.583 121.416 119.950 -0.195 0.000 2.039 143 F HA -0.371 4.155 4.527 -0.003 0.000 0.296 143 F C 1.802 177.608 175.800 0.010 0.000 1.119 143 F CA 2.406 60.373 58.000 -0.056 0.000 1.211 143 F CB 0.025 39.001 39.000 -0.040 0.000 0.956 143 F HN 0.122 nan 8.300 nan 0.000 0.496 144 E N 0.463 120.698 120.200 0.057 0.000 2.007 144 E HA -0.242 4.107 4.350 -0.002 0.000 0.203 144 E C 1.988 178.568 176.600 -0.033 0.000 1.020 144 E CA 1.813 58.213 56.400 -0.001 0.000 0.845 144 E CB -0.831 28.935 29.700 0.110 0.000 0.779 144 E HN 0.384 nan 8.360 nan 0.000 0.466 145 D N -0.367 120.056 120.400 0.038 0.000 2.191 145 D HA -0.199 4.439 4.640 -0.002 0.000 0.190 145 D C 1.570 177.983 176.300 0.188 0.000 1.007 145 D CA 0.959 55.020 54.000 0.103 0.000 0.865 145 D CB -0.293 40.586 40.800 0.132 0.000 0.929 145 D HN 0.086 nan 8.370 nan 0.000 0.447 146 F N 0.995 120.911 119.950 -0.057 0.000 2.408 146 F HA -0.039 4.487 4.527 -0.002 0.000 0.300 146 F C 2.159 177.858 175.800 -0.169 0.000 1.090 146 F CA 0.554 58.488 58.000 -0.109 0.000 1.427 146 F CB -0.569 38.364 39.000 -0.112 0.000 1.070 146 F HN 0.125 nan 8.300 nan 0.000 0.549 147 E N -0.167 120.010 120.200 -0.037 0.000 2.435 147 E HA -0.059 4.290 4.350 -0.002 0.000 0.195 147 E C 0.402 176.978 176.600 -0.039 0.000 1.029 147 E CA 0.297 56.628 56.400 -0.115 0.000 0.865 147 E CB 0.154 29.703 29.700 -0.252 0.000 0.833 147 E HN 0.304 nan 8.360 nan 0.000 0.510 148 K N 1.512 121.917 120.400 0.007 0.000 2.172 148 K HA 0.287 4.606 4.320 -0.002 0.000 0.276 148 K C -0.000 176.613 176.600 0.022 0.000 1.013 148 K CA -0.792 55.507 56.287 0.020 0.000 0.913 148 K CB 1.280 33.803 32.500 0.039 0.000 1.055 148 K HN -0.205 nan 8.250 nan 0.000 0.461 149 R N 1.910 122.421 120.500 0.018 0.000 2.594 149 R HA 0.241 4.579 4.340 -0.002 0.000 0.272 149 R C 0.213 176.533 176.300 0.034 0.000 1.074 149 R CA -0.182 55.930 56.100 0.020 0.000 1.105 149 R CB 0.076 30.389 30.300 0.021 0.000 1.008 149 R HN 0.579 nan 8.270 nan 0.000 0.472 150 I N 4.413 125.004 120.570 0.034 0.000 2.321 150 I HA 0.254 4.422 4.170 -0.002 0.000 0.291 150 I C -2.004 174.150 176.117 0.062 0.000 0.998 150 I CA -2.260 59.068 61.300 0.046 0.000 1.227 150 I CB 1.698 39.712 38.000 0.024 0.000 1.368 150 I HN 0.185 nan 8.210 nan 0.000 0.466 151 P HA 0.182 nan 4.420 nan 0.000 0.286 151 P C 0.460 177.822 177.300 0.104 0.000 1.269 151 P CA -0.680 62.469 63.100 0.082 0.000 0.787 151 P CB 1.057 32.803 31.700 0.076 0.000 0.920 152 R N 3.728 124.303 120.500 0.125 0.000 2.196 152 R HA -0.273 4.065 4.340 -0.002 0.000 0.259 152 R C 1.226 177.620 176.300 0.157 0.000 1.154 152 R CA 1.985 58.190 56.100 0.175 0.000 0.976 152 R CB -0.995 29.430 30.300 0.208 0.000 0.888 152 R HN 0.331 nan 8.270 nan 0.000 0.453 153 E N 0.748 121.014 120.200 0.111 0.000 2.085 153 E HA -0.212 4.137 4.350 -0.002 0.000 0.194 153 E C 1.966 178.618 176.600 0.087 0.000 0.994 153 E CA 1.825 58.282 56.400 0.095 0.000 0.801 153 E CB -0.176 29.576 29.700 0.087 0.000 0.743 153 E HN 0.674 nan 8.360 nan 0.000 0.453 154 E N -0.039 120.215 120.200 0.091 0.000 2.028 154 E HA -0.094 4.254 4.350 -0.002 0.000 0.190 154 E C 2.088 178.685 176.600 -0.004 0.000 0.984 154 E CA 0.674 57.106 56.400 0.053 0.000 0.800 154 E CB -0.026 29.732 29.700 0.096 0.000 0.758 154 E HN 0.077 nan 8.360 nan 0.000 0.448 155 M N 0.356 119.949 119.600 -0.012 0.000 2.195 155 M HA -0.179 4.300 4.480 -0.002 0.000 0.260 155 M C 2.159 178.358 176.300 -0.168 0.000 1.066 155 M CA 1.131 56.328 55.300 -0.170 0.000 1.089 155 M CB -0.668 31.786 32.600 -0.243 0.000 1.377 155 M HN 0.141 nan 8.290 nan 0.000 0.411 156 L N 0.007 121.253 121.223 0.038 0.000 2.027 156 L HA -0.182 4.156 4.340 -0.002 0.000 0.206 156 L C 2.420 179.294 176.870 0.006 0.000 1.074 156 L CA 1.843 56.741 54.840 0.097 0.000 0.745 156 L CB -0.933 41.215 42.059 0.149 0.000 0.898 156 L HN 0.393 nan 8.230 nan 0.000 0.433 157 Q N -1.279 118.509 119.800 -0.020 0.000 2.230 157 Q HA -0.141 4.197 4.340 -0.002 0.000 0.202 157 Q C 2.105 178.034 176.000 -0.118 0.000 0.963 157 Q CA 1.368 57.134 55.803 -0.061 0.000 0.866 157 Q CB -0.155 28.543 28.738 -0.066 0.000 0.931 157 Q HN 0.581 nan 8.270 nan 0.000 0.452 158 M N -0.170 119.366 119.600 -0.107 0.000 2.132 158 M HA -0.158 4.320 4.480 -0.002 0.000 0.263 158 M C 2.197 178.357 176.300 -0.232 0.000 1.065 158 M CA 1.603 56.823 55.300 -0.133 0.000 1.122 158 M CB -0.809 31.840 32.600 0.082 0.000 1.365 158 M HN 0.127 nan 8.290 nan 0.000 0.411 159 Q N 1.190 120.883 119.800 -0.178 0.000 2.152 159 Q HA -0.228 4.110 4.340 -0.002 0.000 0.206 159 Q C 1.322 177.245 176.000 -0.129 0.000 0.985 159 Q CA 2.147 57.865 55.803 -0.142 0.000 0.863 159 Q CB -0.064 28.645 28.738 -0.049 0.000 0.904 159 Q HN 0.490 nan 8.270 nan 0.000 0.422 160 D N 0.262 120.591 120.400 -0.118 0.000 2.117 160 D HA -0.101 4.538 4.640 -0.002 0.000 0.198 160 D C 1.897 178.090 176.300 -0.178 0.000 0.982 160 D CA 0.959 54.893 54.000 -0.111 0.000 0.828 160 D CB -0.145 40.606 40.800 -0.083 0.000 0.967 160 D HN 0.336 nan 8.370 nan 0.000 0.464 161 I N 0.200 120.600 120.570 -0.283 0.000 2.179 161 I HA -0.235 3.933 4.170 -0.002 0.000 0.242 161 I C 2.359 178.243 176.117 -0.389 0.000 1.088 161 I CA 0.617 61.694 61.300 -0.372 0.000 1.357 161 I CB -0.019 37.619 38.000 -0.603 0.000 1.051 161 I HN -0.108 nan 8.210 nan 0.000 0.409 162 V N 0.940 120.583 119.914 -0.451 0.000 2.343 162 V HA -0.273 3.846 4.120 -0.002 0.000 0.247 162 V C 2.330 178.312 176.094 -0.186 0.000 1.051 162 V CA 1.673 63.782 62.300 -0.319 0.000 1.036 162 V CB -0.496 31.174 31.823 -0.255 0.000 0.654 162 V HN 0.359 nan 8.190 nan 0.000 0.451 163 L N 1.174 122.313 121.223 -0.140 0.000 2.046 163 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 163 L C 2.632 179.458 176.870 -0.075 0.000 1.077 163 L CA 2.032 56.825 54.840 -0.079 0.000 0.747 163 L CB -0.935 41.103 42.059 -0.035 0.000 0.896 163 L HN 0.551 nan 8.230 nan 0.000 0.432 164 N N 0.001 118.647 118.700 -0.090 0.000 2.188 164 N HA -0.224 4.514 4.740 -0.002 0.000 0.184 164 N C 1.531 176.999 175.510 -0.070 0.000 1.018 164 N CA 1.469 54.477 53.050 -0.069 0.000 0.858 164 N CB -0.159 38.287 38.487 -0.068 0.000 0.989 164 N HN 0.301 nan 8.380 nan 0.000 0.426 165 E N 0.658 120.797 120.200 -0.103 0.000 2.072 165 E HA -0.033 4.316 4.350 -0.002 0.000 0.191 165 E C 2.233 178.787 176.600 -0.076 0.000 0.985 165 E CA 0.544 56.891 56.400 -0.089 0.000 0.801 165 E CB -0.402 29.228 29.700 -0.117 0.000 0.750 165 E HN 0.231 nan 8.360 nan 0.000 0.452 166 V N 1.706 121.553 119.914 -0.112 0.000 2.332 166 V HA -0.261 3.857 4.120 -0.002 0.000 0.248 166 V C 2.518 178.618 176.094 0.010 0.000 1.055 166 V CA 1.825 64.040 62.300 -0.142 0.000 1.038 166 V CB -0.410 31.280 31.823 -0.222 0.000 0.651 166 V HN 0.213 nan 8.190 nan 0.000 0.450 167 K N 0.094 120.500 120.400 0.011 0.000 2.063 167 K HA -0.213 4.105 4.320 -0.002 0.000 0.208 167 K C 2.093 178.728 176.600 0.059 0.000 1.048 167 K CA 1.572 57.889 56.287 0.049 0.000 0.928 167 K CB -0.113 32.402 32.500 0.024 0.000 0.713 167 K HN 0.436 nan 8.250 nan 0.000 0.442 168 K N 0.343 120.762 120.400 0.032 0.000 2.442 168 K HA -0.063 4.256 4.320 -0.002 0.000 0.198 168 K C 1.847 178.482 176.600 0.058 0.000 1.042 168 K CA 0.572 56.878 56.287 0.033 0.000 0.958 168 K CB 0.098 32.605 32.500 0.010 0.000 0.766 168 K HN 0.174 nan 8.250 nan 0.000 0.474 169 L N 0.128 121.411 121.223 0.101 0.000 2.127 169 L HA 0.002 4.340 4.340 -0.002 0.000 0.203 169 L C 0.222 177.192 176.870 0.167 0.000 1.080 169 L CA 0.548 55.478 54.840 0.150 0.000 0.768 169 L CB 0.239 42.432 42.059 0.223 0.000 0.924 169 L HN 0.151 nan 8.230 nan 0.000 0.444 170 D N -2.125 118.405 120.400 0.217 0.000 2.115 170 D HA 0.063 4.702 4.640 -0.002 0.000 0.161 170 D C -2.380 174.012 176.300 0.153 0.000 1.181 170 D CA -0.838 53.239 54.000 0.129 0.000 0.868 170 D CB 1.142 41.953 40.800 0.018 0.000 2.440 170 D HN -0.258 nan 8.370 nan 0.000 0.502 171 P HA 0.001 nan 4.420 nan 0.000 0.236 171 P C 0.752 178.046 177.300 -0.010 0.000 1.172 171 P CA 0.594 63.721 63.100 0.044 0.000 0.759 171 P CB 0.449 32.159 31.700 0.017 0.000 0.843 172 E N -1.740 118.407 120.200 -0.088 0.000 2.474 172 E HA 0.013 4.362 4.350 -0.002 0.000 0.194 172 E C -0.069 176.307 176.600 -0.373 0.000 1.041 172 E CA -0.055 56.187 56.400 -0.264 0.000 0.874 172 E CB -0.347 29.112 29.700 -0.401 0.000 0.914 172 E HN 0.143 nan 8.360 nan 0.000 0.498 173 Y N 0.115 120.305 120.300 -0.184 0.000 2.359 173 Y HA 0.265 4.813 4.550 -0.003 0.000 0.330 173 Y C 0.283 176.124 175.900 -0.098 0.000 1.143 173 Y CA -0.033 58.014 58.100 -0.089 0.000 1.318 173 Y CB 0.514 38.994 38.460 0.033 0.000 1.234 173 Y HN -0.093 nan 8.280 nan 0.000 0.522 174 I N 2.944 123.546 120.570 0.053 0.000 2.474 174 I HA 0.673 4.841 4.170 -0.002 0.000 0.294 174 I C -0.526 175.614 176.117 0.038 0.000 1.005 174 I CA -0.735 60.563 61.300 -0.002 0.000 1.113 174 I CB 1.678 39.600 38.000 -0.129 0.000 1.289 174 I HN 0.633 nan 8.210 nan 0.000 0.436 175 A N 3.868 126.753 122.820 0.108 0.000 2.374 175 A HA 0.899 5.217 4.320 -0.002 0.000 0.305 175 A C -0.750 176.945 177.584 0.184 0.000 1.053 175 A CA -0.447 51.666 52.037 0.128 0.000 0.726 175 A CB 1.482 20.501 19.000 0.032 0.000 1.229 175 A HN 0.606 nan 8.150 nan 0.000 0.431 176 T N 1.405 116.087 114.554 0.214 0.000 2.971 176 T HA 0.432 4.780 4.350 -0.002 0.000 0.304 176 T C -0.755 174.035 174.700 0.150 0.000 1.038 176 T CA -0.455 61.761 62.100 0.193 0.000 1.007 176 T CB 1.481 70.485 68.868 0.227 0.000 1.055 176 T HN 0.548 nan 8.240 nan 0.000 0.451 177 V N 3.228 123.241 119.914 0.165 0.000 2.372 177 V HA 0.169 4.287 4.120 -0.002 0.000 0.261 177 V C 0.976 177.212 176.094 0.237 0.000 1.055 177 V CA -0.490 61.906 62.300 0.160 0.000 0.930 177 V CB -0.727 31.169 31.823 0.122 0.000 1.031 177 V HN 1.092 nan 8.190 nan 0.000 0.479 178 C N 3.432 122.838 119.300 0.177 0.000 1.442 178 C HA 0.822 5.281 4.460 -0.002 0.000 0.246 178 C C 1.379 176.508 174.990 0.232 0.000 3.054 178 C CA 0.373 59.513 59.018 0.202 0.000 1.811 178 C CB -0.763 27.097 27.740 0.200 0.000 2.161 178 C HN 1.299 nan 8.230 nan 0.000 0.294 179 G N 0.167 109.083 108.800 0.193 0.000 2.819 179 G HA2 -0.123 3.835 3.960 -0.002 0.000 0.682 179 G HA3 -0.123 3.835 3.960 -0.002 0.000 0.682 179 G C 0.602 175.600 174.900 0.163 0.000 1.481 179 G CA 0.331 45.533 45.100 0.171 0.000 0.904 179 G HN 1.541 nan 8.290 nan 0.000 0.563 180 S N -0.154 115.615 115.700 0.116 0.000 2.423 180 S HA -0.259 4.210 4.470 -0.002 0.000 0.238 180 S C 2.043 176.684 174.600 0.069 0.000 1.028 180 S CA 2.316 60.556 58.200 0.067 0.000 1.000 180 S CB -0.383 62.851 63.200 0.058 0.000 0.797 180 S HN 1.725 nan 8.310 nan 0.000 0.487 181 F N 2.820 122.775 119.950 0.008 0.000 2.095 181 F HA -0.090 4.436 4.527 -0.003 0.000 0.298 181 F C 2.601 178.406 175.800 0.008 0.000 1.104 181 F CA 1.746 59.752 58.000 0.010 0.000 1.232 181 F CB -0.371 38.640 39.000 0.018 0.000 0.987 181 F HN 0.074 nan 8.300 nan 0.000 0.475 182 R N 0.471 120.916 120.500 -0.093 0.000 2.152 182 R HA -0.080 4.258 4.340 -0.002 0.000 0.232 182 R C 2.101 178.265 176.300 -0.226 0.000 1.117 182 R CA 1.075 57.050 56.100 -0.209 0.000 0.981 182 R CB -0.208 30.118 30.300 0.044 0.000 0.870 182 R HN 0.319 nan 8.270 nan 0.000 0.451 183 R N -0.918 119.492 120.500 -0.150 0.000 2.323 183 R HA 0.008 4.347 4.340 -0.002 0.000 0.198 183 R C 0.954 177.154 176.300 -0.166 0.000 0.988 183 R CA 0.663 56.677 56.100 -0.144 0.000 1.041 183 R CB 0.352 30.587 30.300 -0.109 0.000 0.926 183 R HN 0.510 nan 8.270 nan 0.000 0.476 184 G N 0.106 108.764 108.800 -0.237 0.000 2.213 184 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.226 184 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.226 184 G C 0.356 175.175 174.900 -0.136 0.000 0.992 184 G CA -0.151 44.830 45.100 -0.199 0.000 0.632 184 G HN 0.531 nan 8.290 nan 0.000 0.511 185 A N 0.187 122.950 122.820 -0.095 0.000 2.624 185 A HA 0.373 4.692 4.320 -0.002 0.000 0.231 185 A C 1.246 178.838 177.584 0.013 0.000 1.034 185 A CA 1.855 53.882 52.037 -0.017 0.000 0.754 185 A CB 0.191 19.212 19.000 0.035 0.000 0.953 185 A HN 0.628 nan 8.150 nan 0.000 0.509 186 E N 0.394 120.607 120.200 0.022 0.000 2.216 186 E HA 0.035 4.383 4.350 -0.002 0.000 0.192 186 E C 0.689 177.327 176.600 0.064 0.000 0.988 186 E CA 1.320 57.741 56.400 0.035 0.000 0.834 186 E CB 0.048 29.760 29.700 0.019 0.000 0.772 186 E HN 0.873 nan 8.360 nan 0.000 0.479 187 S N -2.250 113.493 115.700 0.071 0.000 2.579 187 S HA 0.779 5.247 4.470 -0.002 0.000 0.272 187 S C -0.488 174.163 174.600 0.086 0.000 1.141 187 S CA -0.845 57.401 58.200 0.076 0.000 0.843 187 S CB 2.003 65.232 63.200 0.049 0.000 1.122 187 S HN -0.090 nan 8.310 nan 0.000 0.468 188 S N -0.546 115.200 115.700 0.077 0.000 2.697 188 S HA 0.796 5.264 4.470 -0.002 0.000 0.289 188 S C 0.683 175.298 174.600 0.025 0.000 1.149 188 S CA -0.383 57.856 58.200 0.065 0.000 0.850 188 S CB 1.528 64.774 63.200 0.076 0.000 1.151 188 S HN 1.182 nan 8.310 nan 0.000 0.491 189 G N -0.085 108.717 108.800 0.005 0.000 2.848 189 G HA2 0.425 4.384 3.960 -0.002 0.000 0.213 189 G HA3 0.425 4.384 3.960 -0.002 0.000 0.213 189 G C -0.447 174.415 174.900 -0.062 0.000 1.101 189 G CA 0.162 45.246 45.100 -0.026 0.000 0.778 189 G HN 0.746 nan 8.290 nan 0.000 0.536 190 D N -1.972 118.394 120.400 -0.056 0.000 2.738 190 D HA 0.309 4.947 4.640 -0.002 0.000 0.308 190 D C -0.820 175.439 176.300 -0.068 0.000 1.311 190 D CA -0.720 53.228 54.000 -0.086 0.000 0.799 190 D CB 0.627 41.358 40.800 -0.115 0.000 1.332 190 D HN -0.028 nan 8.370 nan 0.000 0.441 191 M N 0.801 120.358 119.600 -0.071 0.000 2.149 191 M HA 0.412 4.890 4.480 -0.002 0.000 0.342 191 M C -1.606 174.675 176.300 -0.032 0.000 1.068 191 M CA -0.524 54.737 55.300 -0.066 0.000 0.991 191 M CB 1.246 33.810 32.600 -0.059 0.000 1.596 191 M HN 0.399 nan 8.290 nan 0.000 0.439 192 D N 4.409 124.798 120.400 -0.019 0.000 2.392 192 D HA 0.456 5.094 4.640 -0.002 0.000 0.228 192 D C -1.441 174.862 176.300 0.004 0.000 1.074 192 D CA -0.118 53.879 54.000 -0.005 0.000 0.838 192 D CB 1.481 42.295 40.800 0.024 0.000 1.067 192 D HN 0.378 nan 8.370 nan 0.000 0.511 193 V N 4.295 124.211 119.914 0.002 0.000 2.459 193 V HA 0.433 4.551 4.120 -0.002 0.000 0.295 193 V C -0.313 175.793 176.094 0.020 0.000 1.029 193 V CA -0.831 61.482 62.300 0.023 0.000 0.874 193 V CB 1.586 33.426 31.823 0.028 0.000 0.985 193 V HN 0.388 nan 8.190 nan 0.000 0.438 194 L N 5.702 126.964 121.223 0.065 0.000 2.280 194 L HA 0.604 4.942 4.340 -0.002 0.000 0.287 194 L C -0.534 176.494 176.870 0.264 0.000 1.023 194 L CA 0.001 54.912 54.840 0.118 0.000 0.819 194 L CB 1.377 43.458 42.059 0.035 0.000 1.212 194 L HN 0.570 nan 8.230 nan 0.000 0.420 195 L N 2.948 124.308 121.223 0.229 0.000 2.346 195 L HA 0.877 5.215 4.340 -0.002 0.000 0.276 195 L C -0.229 176.727 176.870 0.142 0.000 1.006 195 L CA 0.377 55.312 54.840 0.159 0.000 0.817 195 L CB 2.156 44.246 42.059 0.053 0.000 1.272 195 L HN 0.592 nan 8.230 nan 0.000 0.421 196 T N 2.560 117.085 114.554 -0.047 0.000 2.841 196 T HA 0.519 4.868 4.350 -0.002 0.000 0.296 196 T C -2.037 172.694 174.700 0.052 0.000 1.166 196 T CA -0.413 61.621 62.100 -0.109 0.000 1.007 196 T CB 0.834 69.284 68.868 -0.697 0.000 1.253 196 T HN 0.749 nan 8.240 nan 0.000 0.511 197 H N 1.411 120.478 119.070 -0.005 0.000 3.038 197 H HA 0.338 4.892 4.556 -0.003 0.000 0.362 197 H C -2.378 172.942 175.328 -0.013 0.000 1.167 197 H CA -1.593 54.438 56.048 -0.028 0.000 1.197 197 H CB 2.685 32.407 29.762 -0.067 0.000 1.840 197 H HN 0.311 nan 8.280 nan 0.000 0.540 198 P HA -0.086 nan 4.420 nan 0.000 0.221 198 P C 0.810 178.214 177.300 0.173 0.000 1.145 198 P CA 0.931 64.054 63.100 0.039 0.000 0.795 198 P CB 0.488 32.149 31.700 -0.065 0.000 0.775 199 N N -1.429 117.519 118.700 0.413 0.000 2.494 199 N HA -0.015 4.723 4.740 -0.002 0.000 0.182 199 N C -0.228 175.410 175.510 0.214 0.000 1.076 199 N CA 0.357 53.536 53.050 0.216 0.000 0.908 199 N CB -0.274 38.243 38.487 0.050 0.000 0.967 199 N HN 0.153 nan 8.380 nan 0.000 0.449 200 F N 1.360 121.334 119.950 0.040 0.000 2.445 200 F HA 0.385 4.907 4.527 -0.008 0.000 0.348 200 F C -0.123 175.691 175.800 0.023 0.000 1.125 200 F CA -0.943 57.062 58.000 0.009 0.000 0.983 200 F CB 0.688 39.686 39.000 -0.004 0.000 1.198 200 F HN -0.205 nan 8.300 nan 0.000 0.436 201 T N 0.468 114.775 114.554 -0.412 0.000 2.916 201 T HA 0.320 4.669 4.350 -0.002 0.000 0.292 201 T C 0.845 175.264 174.700 -0.468 0.000 1.064 201 T CA -0.109 61.756 62.100 -0.392 0.000 1.011 201 T CB 1.325 70.103 68.868 -0.151 0.000 1.152 201 T HN 0.535 nan 8.240 nan 0.000 0.510 202 S N -0.790 114.715 115.700 -0.326 0.000 2.571 202 S HA -0.104 4.364 4.470 -0.002 0.000 0.245 202 S C 1.311 175.827 174.600 -0.141 0.000 0.976 202 S CA 1.179 59.237 58.200 -0.235 0.000 0.954 202 S CB -0.643 62.461 63.200 -0.161 0.000 0.756 202 S HN 0.811 nan 8.310 nan 0.000 0.535 203 E N 0.604 120.733 120.200 -0.118 0.000 2.166 203 E HA 0.063 4.411 4.350 -0.002 0.000 0.192 203 E C 1.871 178.453 176.600 -0.031 0.000 0.967 203 E CA 0.565 56.930 56.400 -0.059 0.000 0.840 203 E CB 0.122 29.799 29.700 -0.038 0.000 0.795 203 E HN 0.566 nan 8.360 nan 0.000 0.470 204 S N 0.453 116.137 115.700 -0.027 0.000 2.436 204 S HA -0.123 4.346 4.470 -0.002 0.000 0.215 204 S C 0.414 175.076 174.600 0.104 0.000 1.047 204 S CA 1.140 59.378 58.200 0.063 0.000 1.086 204 S CB -0.189 63.118 63.200 0.179 0.000 1.072 204 S HN 0.274 nan 8.310 nan 0.000 0.411 205 S N 1.679 117.509 115.700 0.216 0.000 3.590 205 S HA -0.083 4.385 4.470 -0.002 0.000 0.527 205 S C -0.213 174.510 174.600 0.206 0.000 0.745 205 S CA 0.749 59.109 58.200 0.265 0.000 1.392 205 S CB -1.357 61.895 63.200 0.088 0.000 0.906 205 S HN 0.741 nan 8.310 nan 0.000 0.760 206 K N -0.556 119.974 120.400 0.216 0.000 3.009 206 K HA -0.029 4.289 4.320 -0.002 0.000 0.119 206 K C -0.869 175.672 176.600 -0.098 0.000 1.481 206 K CA -0.388 55.918 56.287 0.032 0.000 0.672 206 K CB -1.218 31.303 32.500 0.035 0.000 1.482 206 K HN 0.545 nan 8.250 nan 0.000 0.380 207 Q N 0.847 120.459 119.800 -0.313 0.000 2.831 207 Q HA 0.246 4.585 4.340 -0.002 0.000 0.366 207 Q C -2.257 173.483 176.000 -0.433 0.000 0.899 207 Q CA -1.922 53.665 55.803 -0.360 0.000 0.987 207 Q CB 1.334 29.857 28.738 -0.358 0.000 1.382 207 Q HN -0.022 nan 8.270 nan 0.000 0.403 208 P HA -0.262 nan 4.420 nan 0.000 0.218 208 P C 1.037 177.983 177.300 -0.590 0.000 1.152 208 P CA 1.284 64.075 63.100 -0.515 0.000 0.857 208 P CB 0.241 31.726 31.700 -0.358 0.000 0.787 209 K N -0.476 119.732 120.400 -0.320 0.000 2.113 209 K HA -0.132 4.186 4.320 -0.002 0.000 0.208 209 K C 2.210 178.706 176.600 -0.173 0.000 1.047 209 K CA 1.054 57.227 56.287 -0.190 0.000 0.928 209 K CB -1.154 31.270 32.500 -0.127 0.000 0.716 209 K HN 0.297 nan 8.250 nan 0.000 0.446 210 L N 0.317 121.403 121.223 -0.227 0.000 2.012 210 L HA -0.231 4.107 4.340 -0.002 0.000 0.210 210 L C 2.498 179.347 176.870 -0.035 0.000 1.073 210 L CA 0.967 55.733 54.840 -0.123 0.000 0.748 210 L CB -0.421 41.489 42.059 -0.248 0.000 0.891 210 L HN 0.139 nan 8.230 nan 0.000 0.431 211 L N -0.993 120.113 121.223 -0.194 0.000 2.049 211 L HA -0.138 4.201 4.340 -0.002 0.000 0.203 211 L C 2.400 179.214 176.870 -0.094 0.000 1.074 211 L CA 1.646 56.398 54.840 -0.147 0.000 0.749 211 L CB -0.750 41.221 42.059 -0.147 0.000 0.907 211 L HN 0.214 nan 8.230 nan 0.000 0.439 212 H N -0.707 118.306 119.070 -0.095 0.000 2.353 212 H HA -0.208 4.348 4.556 -0.000 0.000 0.298 212 H C 2.295 177.559 175.328 -0.108 0.000 1.103 212 H CA 1.505 57.490 56.048 -0.104 0.000 1.293 212 H CB -0.183 29.537 29.762 -0.069 0.000 1.372 212 H HN 0.315 nan 8.280 nan 0.000 0.501 213 R N 1.058 121.578 120.500 0.034 0.000 2.091 213 R HA -0.147 4.192 4.340 -0.002 0.000 0.238 213 R C 2.068 178.345 176.300 -0.038 0.000 1.136 213 R CA 1.637 57.745 56.100 0.014 0.000 0.959 213 R CB -0.177 30.153 30.300 0.050 0.000 0.856 213 R HN 0.183 nan 8.270 nan 0.000 0.437 214 V N 0.072 119.928 119.914 -0.098 0.000 2.427 214 V HA -0.183 3.936 4.120 -0.002 0.000 0.248 214 V C 2.407 178.393 176.094 -0.182 0.000 1.051 214 V CA 1.390 63.582 62.300 -0.181 0.000 1.048 214 V CB -0.242 31.406 31.823 -0.292 0.000 0.666 214 V HN 0.160 nan 8.190 nan 0.000 0.456 215 V N 0.264 120.038 119.914 -0.235 0.000 2.255 215 V HA -0.306 3.813 4.120 -0.002 0.000 0.247 215 V C 2.487 178.454 176.094 -0.212 0.000 1.051 215 V CA 2.293 64.366 62.300 -0.379 0.000 1.018 215 V CB -0.744 30.738 31.823 -0.569 0.000 0.641 215 V HN 0.611 nan 8.190 nan 0.000 0.445 216 E N -0.207 119.912 120.200 -0.135 0.000 2.070 216 E HA -0.361 3.988 4.350 -0.002 0.000 0.197 216 E C 2.259 178.829 176.600 -0.051 0.000 1.004 216 E CA 1.828 58.185 56.400 -0.072 0.000 0.805 216 E CB -0.219 29.459 29.700 -0.037 0.000 0.744 216 E HN 0.577 nan 8.360 nan 0.000 0.451 217 Q N 1.040 120.807 119.800 -0.055 0.000 2.119 217 Q HA -0.115 4.224 4.340 -0.002 0.000 0.201 217 Q C 2.003 177.985 176.000 -0.029 0.000 0.972 217 Q CA 1.289 57.069 55.803 -0.039 0.000 0.847 217 Q CB -0.149 28.562 28.738 -0.044 0.000 0.903 217 Q HN 0.303 nan 8.270 nan 0.000 0.433 218 L N -0.003 121.198 121.223 -0.036 0.000 2.217 218 L HA -0.134 4.205 4.340 -0.002 0.000 0.211 218 L C 2.404 179.312 176.870 0.063 0.000 1.107 218 L CA 1.080 55.941 54.840 0.034 0.000 0.783 218 L CB -0.445 41.669 42.059 0.092 0.000 0.919 218 L HN 0.296 nan 8.230 nan 0.000 0.442 219 Q N -0.191 119.617 119.800 0.012 0.000 2.187 219 Q HA -0.171 4.168 4.340 -0.002 0.000 0.199 219 Q C 2.426 178.445 176.000 0.033 0.000 0.957 219 Q CA 1.363 57.184 55.803 0.029 0.000 0.857 219 Q CB -0.183 28.563 28.738 0.012 0.000 0.929 219 Q HN 0.338 nan 8.270 nan 0.000 0.453 220 K N 1.267 121.677 120.400 0.017 0.000 2.097 220 K HA -0.081 4.237 4.320 -0.002 0.000 0.206 220 K C 2.004 178.620 176.600 0.027 0.000 1.049 220 K CA 1.304 57.601 56.287 0.017 0.000 0.933 220 K CB -0.928 31.576 32.500 0.006 0.000 0.717 220 K HN 0.364 nan 8.250 nan 0.000 0.442 221 V N -1.602 118.332 119.914 0.033 0.000 3.510 221 V HA 0.308 4.427 4.120 -0.002 0.000 0.270 221 V C 1.054 177.189 176.094 0.067 0.000 1.201 221 V CA 1.141 63.465 62.300 0.040 0.000 1.166 221 V CB -1.370 30.469 31.823 0.028 0.000 0.825 221 V HN 0.594 nan 8.190 nan 0.000 0.484 222 R N -2.962 117.583 120.500 0.076 0.000 3.919 222 R HA -0.239 4.099 4.340 -0.002 0.000 0.412 222 R C 0.787 177.151 176.300 0.107 0.000 1.102 222 R CA 1.165 57.312 56.100 0.078 0.000 1.082 222 R CB -2.735 27.601 30.300 0.058 0.000 1.671 222 R HN 0.593 nan 8.270 nan 0.000 0.540 223 F N 1.487 121.424 119.950 -0.022 0.000 2.104 223 F HA 0.223 4.748 4.527 -0.003 0.000 0.288 223 F C 1.242 177.038 175.800 -0.007 0.000 1.107 223 F CA 0.884 58.861 58.000 -0.038 0.000 1.208 223 F CB 0.224 39.191 39.000 -0.055 0.000 1.033 223 F HN -0.027 nan 8.300 nan 0.000 0.478 224 I N 1.708 122.302 120.570 0.040 0.000 2.533 224 I HA 0.029 4.197 4.170 -0.002 0.000 0.284 224 I C 1.265 177.400 176.117 0.029 0.000 1.109 224 I CA 0.621 61.913 61.300 -0.014 0.000 1.412 224 I CB 1.050 39.109 38.000 0.098 0.000 1.396 224 I HN 0.328 nan 8.210 nan 0.000 0.543 225 T N -0.024 114.550 114.554 0.033 0.000 2.990 225 T HA 0.269 4.618 4.350 -0.002 0.000 0.249 225 T C 0.030 174.817 174.700 0.144 0.000 1.039 225 T CA -0.029 62.132 62.100 0.101 0.000 1.036 225 T CB 0.197 69.160 68.868 0.158 0.000 0.994 225 T HN 0.595 nan 8.240 nan 0.000 0.489 226 D N -0.293 120.201 120.400 0.157 0.000 2.671 226 D HA 0.495 5.133 4.640 -0.002 0.000 0.273 226 D C -1.491 174.923 176.300 0.190 0.000 1.264 226 D CA -0.503 53.609 54.000 0.186 0.000 0.788 226 D CB 1.272 42.188 40.800 0.194 0.000 1.324 226 D HN 0.009 nan 8.370 nan 0.000 0.424 227 T N 0.648 115.323 114.554 0.201 0.000 2.848 227 T HA 0.399 4.748 4.350 -0.002 0.000 0.285 227 T C 0.889 175.637 174.700 0.079 0.000 0.995 227 T CA -0.572 61.583 62.100 0.091 0.000 0.970 227 T CB 1.228 70.210 68.868 0.190 0.000 0.976 227 T HN 0.245 nan 8.240 nan 0.000 0.441 228 L N 1.676 122.814 121.223 -0.142 0.000 2.121 228 L HA 0.233 4.572 4.340 -0.002 0.000 0.200 228 L C 1.290 178.057 176.870 -0.172 0.000 1.077 228 L CA 0.352 55.100 54.840 -0.153 0.000 0.766 228 L CB -0.105 41.731 42.059 -0.370 0.000 0.931 228 L HN 0.714 nan 8.230 nan 0.000 0.452 229 S N -0.769 114.744 115.700 -0.312 0.000 2.607 229 S HA 0.568 5.037 4.470 -0.002 0.000 0.273 229 S C -0.864 173.635 174.600 -0.169 0.000 1.148 229 S CA -0.830 57.254 58.200 -0.193 0.000 0.833 229 S CB 2.616 65.701 63.200 -0.192 0.000 1.130 229 S HN 0.164 nan 8.310 nan 0.000 0.470 230 K N 0.892 121.279 120.400 -0.023 0.000 2.690 230 K HA 0.512 4.831 4.320 -0.002 0.000 0.264 230 K C -0.038 176.635 176.600 0.122 0.000 1.040 230 K CA -0.465 55.893 56.287 0.119 0.000 0.946 230 K CB 0.867 33.472 32.500 0.175 0.000 1.268 230 K HN 0.974 nan 8.250 nan 0.000 0.473 231 G N 1.954 110.852 108.800 0.163 0.000 2.568 231 G HA2 0.150 4.108 3.960 -0.002 0.000 0.293 231 G HA3 0.150 4.108 3.960 -0.002 0.000 0.293 231 G C 0.462 175.506 174.900 0.241 0.000 1.347 231 G CA -0.368 44.826 45.100 0.156 0.000 1.039 231 G HN 0.776 nan 8.290 nan 0.000 0.523 232 E N -1.997 118.276 120.200 0.122 0.000 2.112 232 E HA -0.109 4.240 4.350 -0.002 0.000 0.190 232 E C 1.783 178.349 176.600 -0.057 0.000 0.979 232 E CA 1.697 58.104 56.400 0.011 0.000 0.814 232 E CB -0.254 29.438 29.700 -0.013 0.000 0.762 232 E HN 0.455 nan 8.360 nan 0.000 0.460 233 T N -2.104 112.464 114.554 0.024 0.000 3.010 233 T HA 0.216 4.564 4.350 -0.002 0.000 0.257 233 T C 0.323 175.069 174.700 0.076 0.000 1.020 233 T CA -0.441 61.680 62.100 0.035 0.000 0.938 233 T CB 0.298 69.222 68.868 0.092 0.000 1.049 233 T HN 0.033 nan 8.240 nan 0.000 0.522 234 K N 0.207 120.670 120.400 0.104 0.000 2.535 234 K HA 0.533 4.851 4.320 -0.002 0.000 0.251 234 K C -2.268 174.436 176.600 0.175 0.000 0.942 234 K CA -1.012 55.345 56.287 0.117 0.000 0.798 234 K CB 1.812 34.352 32.500 0.067 0.000 1.267 234 K HN 0.071 nan 8.250 nan 0.000 0.434 235 F N 6.044 126.004 119.950 0.017 0.000 2.375 235 F HA 0.476 5.001 4.527 -0.004 0.000 0.361 235 F C -1.055 174.734 175.800 -0.018 0.000 1.117 235 F CA -0.660 57.347 58.000 0.010 0.000 1.037 235 F CB 0.943 39.957 39.000 0.023 0.000 1.192 235 F HN 0.409 nan 8.300 nan 0.000 0.452 236 M N 5.976 125.148 119.600 -0.713 0.000 2.294 236 M HA 0.757 5.235 4.480 -0.002 0.000 0.335 236 M C 0.124 175.841 176.300 -0.972 0.000 1.079 236 M CA -0.478 54.445 55.300 -0.630 0.000 0.982 236 M CB 1.679 34.055 32.600 -0.374 0.000 1.651 236 M HN 0.735 nan 8.290 nan 0.000 0.437 237 G N 1.437 109.845 108.800 -0.653 0.000 2.650 237 G HA2 0.704 4.662 3.960 -0.002 0.000 0.310 237 G HA3 0.704 4.662 3.960 -0.002 0.000 0.310 237 G C -1.854 172.991 174.900 -0.091 0.000 1.270 237 G CA -0.588 44.276 45.100 -0.393 0.000 0.810 237 G HN 0.535 nan 8.290 nan 0.000 0.493 238 V N -0.459 119.463 119.914 0.013 0.000 2.864 238 V HA 0.757 4.875 4.120 -0.002 0.000 0.314 238 V C 0.340 176.397 176.094 -0.062 0.000 1.073 238 V CA -0.381 61.923 62.300 0.007 0.000 0.956 238 V CB 0.833 32.650 31.823 -0.011 0.000 1.023 238 V HN 1.576 nan 8.190 nan 0.000 0.435 239 C N 2.159 121.336 119.300 -0.205 0.000 3.332 239 C HA 0.947 5.406 4.460 -0.002 0.000 0.329 239 C C -1.065 173.625 174.990 -0.499 0.000 1.434 239 C CA -0.578 58.144 59.018 -0.492 0.000 1.314 239 C CB 1.475 28.539 27.740 -1.128 0.000 1.664 239 C HN 1.136 nan 8.230 nan 0.000 0.457 240 Q N 0.555 119.968 119.800 -0.646 0.000 2.479 240 Q HA 0.578 4.917 4.340 -0.002 0.000 0.276 240 Q C -2.033 173.779 176.000 -0.314 0.000 0.989 240 Q CA -0.644 54.871 55.803 -0.480 0.000 0.864 240 Q CB 1.663 30.020 28.738 -0.634 0.000 1.444 240 Q HN 0.899 nan 8.270 nan 0.000 0.388 241 L N 3.909 124.958 121.223 -0.291 0.000 2.380 241 L HA 0.373 4.712 4.340 -0.002 0.000 0.273 241 L C -1.948 174.808 176.870 -0.190 0.000 1.138 241 L CA -1.885 52.774 54.840 -0.301 0.000 0.832 241 L CB 0.633 42.187 42.059 -0.841 0.000 1.124 241 L HN 0.557 nan 8.230 nan 0.000 0.454 242 P HA 0.057 nan 4.420 nan 0.000 0.264 242 P C -0.214 177.113 177.300 0.045 0.000 1.229 242 P CA 0.173 63.274 63.100 0.001 0.000 0.780 242 P CB 0.334 32.042 31.700 0.013 0.000 0.808 243 S N 2.531 118.288 115.700 0.096 0.000 2.585 243 S HA 0.452 4.920 4.470 -0.002 0.000 0.273 243 S C 1.252 175.907 174.600 0.093 0.000 1.339 243 S CA 0.187 58.477 58.200 0.150 0.000 1.028 243 S CB 0.072 63.352 63.200 0.133 0.000 0.906 243 S HN 0.403 nan 8.310 nan 0.000 0.528 244 E N 0.057 120.313 120.200 0.093 0.000 2.490 244 E HA 0.351 4.699 4.350 -0.002 0.000 0.209 244 E C 0.825 177.455 176.600 0.049 0.000 0.971 244 E CA 0.622 57.059 56.400 0.062 0.000 0.988 244 E CB -1.378 28.358 29.700 0.060 0.000 1.029 244 E HN 1.142 nan 8.360 nan 0.000 0.496 250 Y N 0.871 121.147 120.300 -0.040 0.000 2.300 250 Y HA 0.378 4.927 4.550 -0.002 0.000 0.328 250 Y C -1.870 173.983 175.900 -0.078 0.000 1.270 250 Y CA -1.617 56.450 58.100 -0.054 0.000 1.352 250 Y CB 0.487 38.898 38.460 -0.082 0.000 1.286 250 Y HN 0.384 nan 8.280 nan 0.000 0.536 251 P HA 0.150 nan 4.420 nan 0.000 0.276 251 P C -1.116 176.195 177.300 0.019 0.000 1.244 251 P CA -0.286 62.882 63.100 0.113 0.000 0.801 251 P CB 0.588 32.358 31.700 0.117 0.000 1.006 252 H N 0.376 119.415 119.070 -0.052 0.000 2.551 252 H HA 0.504 5.059 4.556 -0.003 0.000 0.358 252 H C 0.346 175.641 175.328 -0.055 0.000 1.151 252 H CA 0.598 56.528 56.048 -0.196 0.000 1.374 252 H CB 0.602 29.954 29.762 -0.683 0.000 1.473 252 H HN 0.194 nan 8.280 nan 0.000 0.574 253 R N 0.626 121.141 120.500 0.025 0.000 2.837 253 R HA 0.439 4.778 4.340 -0.002 0.000 0.271 253 R C -0.640 175.647 176.300 -0.021 0.000 0.993 253 R CA -1.011 55.112 56.100 0.039 0.000 0.931 253 R CB 1.223 31.495 30.300 -0.047 0.000 1.206 253 R HN 0.470 nan 8.270 nan 0.000 0.474 254 R N 1.488 121.886 120.500 -0.171 0.000 2.340 254 R HA 0.418 4.757 4.340 -0.002 0.000 0.300 254 R C -0.361 175.847 176.300 -0.155 0.000 1.069 254 R CA -0.250 55.685 56.100 -0.276 0.000 0.984 254 R CB 0.548 30.563 30.300 -0.474 0.000 1.003 254 R HN 0.655 nan 8.270 nan 0.000 0.459 255 I N 1.727 122.232 120.570 -0.108 0.000 2.686 255 I HA 0.334 4.502 4.170 -0.002 0.000 0.295 255 I C -1.460 174.653 176.117 -0.008 0.000 1.114 255 I CA -0.690 60.594 61.300 -0.027 0.000 1.038 255 I CB 2.543 40.574 38.000 0.051 0.000 1.238 255 I HN 0.411 nan 8.210 nan 0.000 0.420 256 D N 7.495 127.905 120.400 0.017 0.000 2.738 256 D HA 0.617 5.256 4.640 -0.002 0.000 0.237 256 D C -0.921 175.427 176.300 0.080 0.000 1.123 256 D CA 0.042 54.056 54.000 0.024 0.000 0.856 256 D CB 2.757 43.533 40.800 -0.039 0.000 1.552 256 D HN 0.366 nan 8.370 nan 0.000 0.480 257 I N 1.421 122.079 120.570 0.147 0.000 2.478 257 I HA 0.400 4.568 4.170 -0.002 0.000 0.287 257 I C -0.409 175.766 176.117 0.097 0.000 1.042 257 I CA -0.790 60.584 61.300 0.124 0.000 1.067 257 I CB 1.725 39.810 38.000 0.143 0.000 1.233 257 I HN -0.012 nan 8.210 nan 0.000 0.431 258 R N 4.977 125.498 120.500 0.034 0.000 2.514 258 R HA 0.641 4.980 4.340 -0.002 0.000 0.301 258 R C -1.110 175.242 176.300 0.088 0.000 0.962 258 R CA -0.908 55.212 56.100 0.033 0.000 0.882 258 R CB 2.465 32.724 30.300 -0.068 0.000 1.143 258 R HN 0.392 nan 8.270 nan 0.000 0.452 259 L N 4.307 125.600 121.223 0.116 0.000 2.264 259 L HA 0.446 4.784 4.340 -0.002 0.000 0.289 259 L C -1.062 175.995 176.870 0.313 0.000 1.044 259 L CA -0.302 54.643 54.840 0.175 0.000 0.807 259 L CB 0.851 42.936 42.059 0.044 0.000 1.192 259 L HN 0.506 nan 8.230 nan 0.000 0.425 260 I N 6.601 127.386 120.570 0.359 0.000 2.530 260 I HA 0.496 4.665 4.170 -0.002 0.000 0.297 260 I C -2.167 174.094 176.117 0.240 0.000 1.011 260 I CA -2.478 59.019 61.300 0.328 0.000 1.107 260 I CB 1.452 39.662 38.000 0.349 0.000 1.285 260 I HN 0.404 nan 8.210 nan 0.000 0.436 261 P HA 0.090 nan 4.420 nan 0.000 0.270 261 P C 0.615 177.859 177.300 -0.094 0.000 1.223 261 P CA -0.150 62.707 63.100 -0.405 0.000 0.785 261 P CB 1.038 32.460 31.700 -0.464 0.000 0.923 262 K N 2.057 122.387 120.400 -0.117 0.000 2.148 262 K HA -0.133 4.185 4.320 -0.002 0.000 0.204 262 K C 1.105 177.725 176.600 0.033 0.000 1.050 262 K CA 1.515 57.778 56.287 -0.040 0.000 0.942 262 K CB -0.273 32.199 32.500 -0.046 0.000 0.724 262 K HN 0.434 nan 8.250 nan 0.000 0.446 263 D N -0.267 120.136 120.400 0.006 0.000 2.363 263 D HA -0.123 4.515 4.640 -0.002 0.000 0.226 263 D C 0.842 177.197 176.300 0.093 0.000 1.020 263 D CA 0.587 54.620 54.000 0.056 0.000 0.892 263 D CB 0.271 41.081 40.800 0.017 0.000 0.900 263 D HN 0.413 nan 8.370 nan 0.000 0.531 264 Q N -1.390 118.471 119.800 0.102 0.000 2.140 264 Q HA 0.039 4.377 4.340 -0.002 0.000 0.227 264 Q C 0.815 176.915 176.000 0.167 0.000 0.798 264 Q CA -0.454 55.438 55.803 0.147 0.000 0.987 264 Q CB 0.341 29.170 28.738 0.152 0.000 1.161 264 Q HN 0.123 nan 8.270 nan 0.000 0.480 265 Y N 0.816 121.095 120.300 -0.034 0.000 2.014 265 Y HA -0.369 4.178 4.550 -0.004 0.000 0.270 265 Y C 1.613 177.388 175.900 -0.208 0.000 1.145 265 Y CA 2.038 60.040 58.100 -0.163 0.000 1.106 265 Y CB -0.444 37.799 38.460 -0.363 0.000 0.968 265 Y HN 0.086 nan 8.280 nan 0.000 0.484 266 Y N -1.237 119.142 120.300 0.132 0.000 2.151 266 Y HA -0.330 4.219 4.550 -0.002 0.000 0.284 266 Y C 2.958 178.895 175.900 0.063 0.000 1.166 266 Y CA 1.552 59.686 58.100 0.057 0.000 1.163 266 Y CB -1.425 37.130 38.460 0.158 0.000 0.974 266 Y HN 0.230 nan 8.280 nan 0.000 0.511 267 C N -0.328 119.085 119.300 0.188 0.000 2.413 267 C HA -0.165 4.294 4.460 -0.002 0.000 0.277 267 C C 3.031 178.087 174.990 0.110 0.000 1.265 267 C CA 1.382 60.483 59.018 0.139 0.000 1.752 267 C CB -1.554 26.245 27.740 0.099 0.000 1.998 267 C HN 0.780 nan 8.230 nan 0.000 0.489 268 G N -0.345 108.507 108.800 0.087 0.000 2.404 268 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.215 268 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.215 268 G C 1.692 176.753 174.900 0.268 0.000 1.174 268 G CA 1.095 46.310 45.100 0.192 0.000 0.780 268 G HN 0.387 nan 8.290 nan 0.000 0.537 269 V N 0.567 120.487 119.914 0.010 0.000 2.427 269 V HA -0.101 4.018 4.120 -0.002 0.000 0.248 269 V C 2.673 178.880 176.094 0.188 0.000 1.051 269 V CA 1.506 63.838 62.300 0.053 0.000 1.048 269 V CB -0.261 31.513 31.823 -0.082 0.000 0.666 269 V HN 0.346 nan 8.190 nan 0.000 0.456 270 L N -0.532 120.814 121.223 0.206 0.000 1.955 270 L HA -0.223 4.116 4.340 -0.002 0.000 0.213 270 L C 2.319 179.292 176.870 0.172 0.000 1.072 270 L CA 2.375 57.354 54.840 0.232 0.000 0.755 270 L CB -0.862 41.346 42.059 0.249 0.000 0.888 270 L HN 0.427 nan 8.230 nan 0.000 0.432 271 Y N -0.244 120.049 120.300 -0.011 0.000 2.040 271 Y HA -0.359 4.191 4.550 0.001 0.000 0.275 271 Y C 2.154 177.910 175.900 -0.239 0.000 1.171 271 Y CA 2.351 60.332 58.100 -0.198 0.000 1.123 271 Y CB -0.679 37.527 38.460 -0.423 0.000 0.963 271 Y HN 0.246 nan 8.280 nan 0.000 0.493 272 F N -0.795 119.279 119.950 0.208 0.000 2.494 272 F HA -0.143 4.381 4.527 -0.005 0.000 0.298 272 F C 2.263 178.086 175.800 0.039 0.000 1.106 272 F CA 1.442 59.513 58.000 0.118 0.000 1.452 272 F CB -0.718 38.370 39.000 0.147 0.000 1.085 272 F HN 0.001 nan 8.300 nan 0.000 0.569 273 T N -0.930 113.708 114.554 0.139 0.000 3.009 273 T HA 0.267 4.615 4.350 -0.002 0.000 0.258 273 T C 1.573 176.284 174.700 0.017 0.000 1.063 273 T CA 0.795 62.951 62.100 0.092 0.000 1.139 273 T CB -0.625 68.299 68.868 0.092 0.000 0.890 273 T HN 0.489 nan 8.240 nan 0.000 0.471 274 G N 1.753 110.535 108.800 -0.030 0.000 2.578 274 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.275 274 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.275 274 G C 0.409 175.324 174.900 0.025 0.000 1.271 274 G CA 0.017 45.096 45.100 -0.034 0.000 0.941 274 G HN 0.973 nan 8.290 nan 0.000 0.564 275 S N -0.749 114.968 115.700 0.029 0.000 2.634 275 S HA 0.351 4.820 4.470 -0.002 0.000 0.254 275 S C 1.089 175.706 174.600 0.029 0.000 1.299 275 S CA 1.108 59.321 58.200 0.021 0.000 0.974 275 S CB 0.769 63.985 63.200 0.027 0.000 1.001 275 S HN 0.678 nan 8.310 nan 0.000 0.584 276 D N 0.476 120.860 120.400 -0.026 0.000 2.117 276 D HA -0.093 4.545 4.640 -0.002 0.000 0.197 276 D C 1.902 178.191 176.300 -0.017 0.000 0.987 276 D CA 1.652 55.616 54.000 -0.061 0.000 0.829 276 D CB -0.258 40.505 40.800 -0.061 0.000 0.961 276 D HN 0.598 nan 8.370 nan 0.000 0.460 277 I N -0.538 120.050 120.570 0.031 0.000 2.315 277 I HA -0.159 4.010 4.170 -0.002 0.000 0.248 277 I C 2.115 178.272 176.117 0.067 0.000 1.117 277 I CA 1.072 62.397 61.300 0.042 0.000 1.404 277 I CB -1.462 36.573 38.000 0.058 0.000 1.071 277 I HN -0.013 nan 8.210 nan 0.000 0.419 278 F N 3.043 122.980 119.950 -0.021 0.000 2.134 278 F HA -0.198 4.327 4.527 -0.003 0.000 0.299 278 F C 2.092 177.892 175.800 -0.000 0.000 1.097 278 F CA 2.003 60.008 58.000 0.009 0.000 1.264 278 F CB -0.651 38.350 39.000 0.002 0.000 1.001 278 F HN 0.125 nan 8.300 nan 0.000 0.479 279 N N 0.013 118.669 118.700 -0.073 0.000 2.188 279 N HA -0.134 4.605 4.740 -0.002 0.000 0.184 279 N C 2.053 177.439 175.510 -0.206 0.000 1.018 279 N CA 1.866 54.801 53.050 -0.193 0.000 0.858 279 N CB -0.340 38.033 38.487 -0.190 0.000 0.989 279 N HN 0.368 nan 8.380 nan 0.000 0.426 280 K N 1.322 121.641 120.400 -0.134 0.000 1.984 280 K HA -0.073 4.246 4.320 -0.002 0.000 0.209 280 K C 1.702 178.229 176.600 -0.123 0.000 1.046 280 K CA 1.810 58.037 56.287 -0.100 0.000 0.934 280 K CB -1.476 30.991 32.500 -0.054 0.000 0.717 280 K HN 0.337 nan 8.250 nan 0.000 0.438 281 N N -0.130 118.501 118.700 -0.116 0.000 2.104 281 N HA -0.164 4.575 4.740 -0.002 0.000 0.190 281 N C 2.036 177.446 175.510 -0.167 0.000 1.024 281 N CA 1.765 54.768 53.050 -0.078 0.000 0.853 281 N CB -0.179 38.322 38.487 0.024 0.000 1.008 281 N HN 0.567 nan 8.380 nan 0.000 0.424 282 M N 0.978 120.355 119.600 -0.372 0.000 2.200 282 M HA -0.026 4.453 4.480 -0.002 0.000 0.265 282 M C 1.608 177.658 176.300 -0.417 0.000 1.066 282 M CA 1.248 56.220 55.300 -0.546 0.000 1.127 282 M CB 0.194 32.359 32.600 -0.725 0.000 1.379 282 M HN 0.000 nan 8.290 nan 0.000 0.420 283 R N 0.875 121.205 120.500 -0.282 0.000 2.096 283 R HA -0.028 4.311 4.340 -0.002 0.000 0.235 283 R C 2.286 178.479 176.300 -0.180 0.000 1.127 283 R CA 1.529 57.507 56.100 -0.203 0.000 0.968 283 R CB -1.466 28.757 30.300 -0.128 0.000 0.861 283 R HN 0.557 nan 8.270 nan 0.000 0.440 284 A N 1.187 123.917 122.820 -0.151 0.000 1.858 284 A HA -0.242 4.076 4.320 -0.002 0.000 0.216 284 A C 2.149 179.664 177.584 -0.115 0.000 1.190 284 A CA 1.901 53.877 52.037 -0.101 0.000 0.617 284 A CB -0.819 18.148 19.000 -0.054 0.000 0.827 284 A HN 0.435 nan 8.150 nan 0.000 0.443 285 H N 0.292 119.177 119.070 -0.308 0.000 2.267 285 H HA -0.053 4.502 4.556 -0.002 0.000 0.297 285 H C 2.193 177.311 175.328 -0.349 0.000 1.080 285 H CA 2.289 58.097 56.048 -0.399 0.000 1.278 285 H CB -0.642 28.603 29.762 -0.861 0.000 1.365 285 H HN 0.371 nan 8.280 nan 0.000 0.489 286 A N 0.674 123.183 122.820 -0.518 0.000 1.971 286 A HA -0.223 4.095 4.320 -0.002 0.000 0.222 286 A C 2.468 179.944 177.584 -0.178 0.000 1.182 286 A CA 2.010 53.820 52.037 -0.378 0.000 0.649 286 A CB -1.105 17.736 19.000 -0.265 0.000 0.818 286 A HN 0.487 nan 8.150 nan 0.000 0.458 287 L N -0.437 120.687 121.223 -0.165 0.000 2.027 287 L HA -0.085 4.253 4.340 -0.002 0.000 0.206 287 L C 2.106 178.907 176.870 -0.116 0.000 1.074 287 L CA 2.478 57.253 54.840 -0.108 0.000 0.745 287 L CB -0.973 41.032 42.059 -0.090 0.000 0.898 287 L HN 0.380 nan 8.230 nan 0.000 0.433 288 E N -0.115 119.999 120.200 -0.142 0.000 2.209 288 E HA -0.171 4.177 4.350 -0.002 0.000 0.196 288 E C 1.952 178.477 176.600 -0.125 0.000 0.993 288 E CA 1.045 57.380 56.400 -0.109 0.000 0.819 288 E CB -0.176 29.486 29.700 -0.063 0.000 0.745 288 E HN 0.428 nan 8.360 nan 0.000 0.477 289 K N -0.848 119.439 120.400 -0.189 0.000 2.444 289 K HA 0.139 4.458 4.320 -0.002 0.000 0.193 289 K C 0.470 177.078 176.600 0.013 0.000 1.024 289 K CA 0.582 56.827 56.287 -0.071 0.000 1.077 289 K CB 0.504 32.921 32.500 -0.139 0.000 0.833 289 K HN 0.216 nan 8.250 nan 0.000 0.517 290 G N 1.664 110.396 108.800 -0.113 0.000 2.303 290 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.260 290 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.260 290 G C -0.518 174.042 174.900 -0.567 0.000 1.106 290 G CA -0.443 44.471 45.100 -0.309 0.000 0.900 290 G HN 0.175 nan 8.290 nan 0.000 0.495 291 F N -0.883 118.978 119.950 -0.150 0.000 2.615 291 F HA 0.655 5.179 4.527 -0.004 0.000 0.312 291 F C 0.117 175.827 175.800 -0.151 0.000 1.119 291 F CA -0.435 57.473 58.000 -0.152 0.000 0.979 291 F CB 2.427 41.321 39.000 -0.177 0.000 1.266 291 F HN 0.122 nan 8.300 nan 0.000 0.444 292 T N 4.760 119.361 114.554 0.077 0.000 2.770 292 T HA 0.766 5.115 4.350 -0.002 0.000 0.283 292 T C -0.811 173.891 174.700 0.004 0.000 0.988 292 T CA -0.313 61.792 62.100 0.008 0.000 0.957 292 T CB 0.189 69.047 68.868 -0.017 0.000 0.930 292 T HN 0.446 nan 8.240 nan 0.000 0.443 293 I N 6.569 127.119 120.570 -0.033 0.000 2.474 293 I HA 0.504 4.672 4.170 -0.002 0.000 0.294 293 I C 0.343 176.429 176.117 -0.052 0.000 1.005 293 I CA -0.963 60.307 61.300 -0.050 0.000 1.113 293 I CB 1.759 39.703 38.000 -0.092 0.000 1.289 293 I HN 0.758 nan 8.210 nan 0.000 0.436 294 N N 4.504 123.166 118.700 -0.063 0.000 3.278 294 N HA 0.206 4.944 4.740 -0.002 0.000 0.307 294 N C 0.071 175.436 175.510 -0.240 0.000 1.551 294 N CA -0.617 52.354 53.050 -0.131 0.000 0.794 294 N CB 1.050 39.457 38.487 -0.133 0.000 1.770 294 N HN 0.479 nan 8.380 nan 0.000 0.612 295 E N -0.182 119.657 120.200 -0.601 0.000 2.472 295 E HA -0.132 4.217 4.350 -0.002 0.000 0.200 295 E C 0.289 176.489 176.600 -0.667 0.000 1.046 295 E CA 1.242 57.161 56.400 -0.803 0.000 0.871 295 E CB -0.510 28.293 29.700 -1.494 0.000 0.806 295 E HN 0.669 nan 8.360 nan 0.000 0.533 296 Y N 1.182 121.441 120.300 -0.068 0.000 2.506 296 Y HA 0.198 4.752 4.550 0.007 0.000 0.287 296 Y C 1.448 177.353 175.900 0.009 0.000 1.147 296 Y CA 0.605 58.696 58.100 -0.015 0.000 1.241 296 Y CB 0.092 38.540 38.460 -0.021 0.000 1.279 296 Y HN 0.090 nan 8.280 nan 0.000 0.527 297 T N -1.858 112.780 114.554 0.140 0.000 2.816 297 T HA 0.560 4.908 4.350 -0.002 0.000 0.299 297 T C -1.271 173.444 174.700 0.025 0.000 1.230 297 T CA -0.750 61.398 62.100 0.081 0.000 1.007 297 T CB 1.876 70.796 68.868 0.086 0.000 1.289 297 T HN 0.098 nan 8.240 nan 0.000 0.508 298 I N 0.429 120.994 120.570 -0.008 0.000 2.404 298 I HA 0.740 4.908 4.170 -0.002 0.000 0.293 298 I C -0.716 175.381 176.117 -0.034 0.000 0.992 298 I CA -0.879 60.391 61.300 -0.051 0.000 1.149 298 I CB 1.014 38.925 38.000 -0.149 0.000 1.315 298 I HN 0.681 nan 8.210 nan 0.000 0.446 299 R N 7.242 127.765 120.500 0.039 0.000 2.651 299 R HA 0.506 4.844 4.340 -0.002 0.000 0.278 299 R C -2.755 173.572 176.300 0.045 0.000 1.010 299 R CA -1.733 54.386 56.100 0.031 0.000 0.896 299 R CB 2.005 32.302 30.300 -0.005 0.000 1.211 299 R HN 0.369 nan 8.270 nan 0.000 0.456 300 P HA 0.119 nan 4.420 nan 0.000 0.274 300 P C -0.544 176.613 177.300 -0.238 0.000 1.231 300 P CA -0.399 62.492 63.100 -0.348 0.000 0.790 300 P CB 0.784 32.303 31.700 -0.302 0.000 0.951 301 L N 1.183 122.229 121.223 -0.294 0.000 2.822 301 L HA 0.777 5.115 4.340 -0.002 0.000 0.153 301 L C 1.529 178.310 176.870 -0.149 0.000 1.695 301 L CA 0.734 55.464 54.840 -0.183 0.000 2.336 301 L CB -0.819 41.143 42.059 -0.160 0.000 2.854 301 L HN 0.774 nan 8.230 nan 0.000 0.610 302 G N -3.016 105.711 108.800 -0.122 0.000 2.315 302 G HA2 0.466 4.424 3.960 -0.002 0.000 0.294 302 G HA3 0.466 4.424 3.960 -0.002 0.000 0.294 302 G C -1.387 173.469 174.900 -0.074 0.000 1.300 302 G CA -0.408 44.634 45.100 -0.096 0.000 0.843 302 G HN 0.605 nan 8.290 nan 0.000 0.527 303 V N -0.572 119.306 119.914 -0.060 0.000 2.763 303 V HA 0.594 4.712 4.120 -0.002 0.000 0.306 303 V C 1.993 178.061 176.094 -0.043 0.000 1.059 303 V CA 2.921 65.192 62.300 -0.048 0.000 1.138 303 V CB -0.284 31.516 31.823 -0.039 0.000 0.940 303 V HN 3.032 nan 8.190 nan 0.000 0.489 304 T N 1.247 115.778 114.554 -0.038 0.000 9.266 304 T HA 0.034 4.383 4.350 -0.002 0.000 0.342 304 T C 2.290 176.968 174.700 -0.036 0.000 1.919 304 T CA 3.134 65.215 62.100 -0.033 0.000 2.973 304 T CB -1.624 67.227 68.868 -0.028 0.000 2.373 304 T HN 3.063 nan 8.240 nan 0.000 1.071 305 G N -0.754 108.019 108.800 -0.045 0.000 2.729 305 G HA2 0.251 4.210 3.960 -0.002 0.000 0.216 305 G HA3 0.251 4.210 3.960 -0.002 0.000 0.216 305 G C 1.752 176.623 174.900 -0.048 0.000 1.252 305 G CA 1.684 46.754 45.100 -0.051 0.000 0.751 305 G HN 2.305 nan 8.290 nan 0.000 0.527 306 V N 1.302 121.194 119.914 -0.038 0.000 2.516 306 V HA 0.530 4.648 4.120 -0.002 0.000 0.240 306 V C 0.950 177.022 176.094 -0.038 0.000 1.084 306 V CA 1.949 64.228 62.300 -0.034 0.000 1.254 306 V CB -1.055 30.753 31.823 -0.026 0.000 1.224 306 V HN 2.137 nan 8.190 nan 0.000 0.480 307 A N 3.094 125.886 122.820 -0.046 0.000 2.530 307 A HA 1.101 5.420 4.320 -0.002 0.000 0.288 307 A C 0.237 177.792 177.584 -0.049 0.000 1.172 307 A CA -0.213 51.793 52.037 -0.052 0.000 0.733 307 A CB 1.930 20.889 19.000 -0.068 0.000 1.320 307 A HN 2.347 nan 8.150 nan 0.000 0.419 308 G N -1.294 107.476 108.800 -0.050 0.000 2.340 308 G HA2 0.562 4.520 3.960 -0.002 0.000 0.299 308 G HA3 0.562 4.520 3.960 -0.002 0.000 0.299 308 G C -0.992 173.886 174.900 -0.037 0.000 1.291 308 G CA 0.426 45.501 45.100 -0.041 0.000 0.841 308 G HN 1.448 nan 8.290 nan 0.000 0.500 309 E N -0.191 119.994 120.200 -0.026 0.000 7.465 309 E HA -0.031 4.317 4.350 -0.002 0.000 0.193 309 E C -2.849 173.740 176.600 -0.018 0.000 0.900 309 E CA -0.571 55.817 56.400 -0.020 0.000 1.687 309 E CB -0.086 29.603 29.700 -0.018 0.000 0.893 309 E HN 0.459 nan 8.360 nan 0.000 0.267 310 P HA -0.050 nan 4.420 nan 0.000 0.258 310 P C -0.297 176.992 177.300 -0.018 0.000 1.172 310 P CA -0.043 63.050 63.100 -0.012 0.000 0.762 310 P CB 0.297 32.002 31.700 0.008 0.000 0.764 311 L N 7.099 128.279 121.223 -0.071 0.000 2.397 311 L HA 0.339 4.678 4.340 -0.002 0.000 0.271 311 L C -1.771 175.112 176.870 0.022 0.000 1.148 311 L CA -1.896 52.885 54.840 -0.100 0.000 0.825 311 L CB -0.641 41.109 42.059 -0.515 0.000 1.117 311 L HN 0.289 nan 8.230 nan 0.000 0.456 312 P HA 0.181 nan 4.420 nan 0.000 0.271 312 P C -0.965 176.494 177.300 0.263 0.000 1.226 312 P CA -0.111 63.091 63.100 0.170 0.000 0.765 312 P CB 0.721 32.514 31.700 0.155 0.000 0.835 313 V N 4.075 124.134 119.914 0.242 0.000 2.443 313 V HA 0.192 4.310 4.120 -0.002 0.000 0.293 313 V C 0.374 176.648 176.094 0.300 0.000 1.021 313 V CA -0.179 62.293 62.300 0.286 0.000 0.848 313 V CB 1.753 33.757 31.823 0.302 0.000 0.998 313 V HN 0.494 nan 8.190 nan 0.000 0.424 314 D N 2.668 123.190 120.400 0.203 0.000 2.395 314 D HA 0.201 4.840 4.640 -0.002 0.000 0.213 314 D C 0.627 176.847 176.300 -0.133 0.000 1.110 314 D CA 0.520 54.628 54.000 0.180 0.000 0.835 314 D CB 1.266 42.121 40.800 0.091 0.000 0.965 314 D HN 0.676 nan 8.370 nan 0.000 0.505 315 S N -1.373 114.118 115.700 -0.349 0.000 2.643 315 S HA 0.171 4.639 4.470 -0.002 0.000 0.266 315 S C 0.404 174.792 174.600 -0.354 0.000 1.130 315 S CA -0.738 56.879 58.200 -0.971 0.000 0.817 315 S CB 1.814 64.691 63.200 -0.539 0.000 1.107 315 S HN -0.168 nan 8.310 nan 0.000 0.471 316 E N 0.153 120.222 120.200 -0.219 0.000 2.107 316 E HA -0.140 4.208 4.350 -0.002 0.000 0.191 316 E C 1.597 178.425 176.600 0.380 0.000 0.982 316 E CA 1.371 57.917 56.400 0.244 0.000 0.809 316 E CB -0.201 29.741 29.700 0.403 0.000 0.756 316 E HN 0.588 nan 8.360 nan 0.000 0.459 317 Q N 0.881 120.733 119.800 0.087 0.000 2.096 317 Q HA -0.195 4.144 4.340 -0.002 0.000 0.204 317 Q C 1.664 177.760 176.000 0.161 0.000 0.982 317 Q CA 1.457 57.299 55.803 0.065 0.000 0.850 317 Q CB -0.228 28.336 28.738 -0.291 0.000 0.901 317 Q HN 0.199 nan 8.270 nan 0.000 0.422 318 D N 0.144 120.575 120.400 0.052 0.000 2.133 318 D HA -0.165 4.474 4.640 -0.002 0.000 0.195 318 D C 1.768 178.128 176.300 0.100 0.000 0.997 318 D CA 1.051 55.040 54.000 -0.018 0.000 0.840 318 D CB -0.228 40.594 40.800 0.038 0.000 0.947 318 D HN 0.284 nan 8.370 nan 0.000 0.452 319 I N -0.171 120.565 120.570 0.277 0.000 2.163 319 I HA -0.283 3.886 4.170 -0.002 0.000 0.243 319 I C 2.118 178.329 176.117 0.157 0.000 1.085 319 I CA 0.882 62.331 61.300 0.249 0.000 1.347 319 I CB -0.322 37.785 38.000 0.178 0.000 1.044 319 I HN -0.087 nan 8.210 nan 0.000 0.408 320 F N 1.107 121.170 119.950 0.187 0.000 2.102 320 F HA -0.242 4.283 4.527 -0.003 0.000 0.298 320 F C 2.377 178.258 175.800 0.135 0.000 1.105 320 F CA 1.594 59.735 58.000 0.235 0.000 1.239 320 F CB -0.661 38.554 39.000 0.358 0.000 0.991 320 F HN 0.099 nan 8.300 nan 0.000 0.474 321 D N -0.670 119.861 120.400 0.219 0.000 2.106 321 D HA -0.232 4.407 4.640 -0.002 0.000 0.191 321 D C 2.211 178.479 176.300 -0.055 0.000 0.997 321 D CA 1.634 55.650 54.000 0.027 0.000 0.834 321 D CB -0.733 39.983 40.800 -0.141 0.000 0.956 321 D HN 0.245 nan 8.370 nan 0.000 0.448 322 Y N 1.000 121.232 120.300 -0.112 0.000 2.139 322 Y HA -0.160 4.389 4.550 -0.002 0.000 0.282 322 Y C 2.281 177.903 175.900 -0.463 0.000 1.179 322 Y CA 0.956 58.847 58.100 -0.350 0.000 1.161 322 Y CB -0.555 37.539 38.460 -0.609 0.000 0.970 322 Y HN 0.135 nan 8.280 nan 0.000 0.511 323 I N -0.225 120.224 120.570 -0.201 0.000 3.855 323 I HA 0.133 4.301 4.170 -0.002 0.000 0.327 323 I C -0.041 176.097 176.117 0.036 0.000 1.359 323 I CA -0.261 60.905 61.300 -0.222 0.000 1.142 323 I CB -0.842 36.906 38.000 -0.419 0.000 1.041 323 I HN 0.225 nan 8.210 nan 0.000 0.403 324 Q N 0.020 119.902 119.800 0.136 0.000 2.383 324 Q HA -0.237 4.101 4.340 -0.002 0.000 0.359 324 Q C -1.722 174.543 176.000 0.442 0.000 1.291 324 Q CA 0.820 56.769 55.803 0.242 0.000 1.076 324 Q CB -2.058 26.788 28.738 0.181 0.000 1.193 324 Q HN 0.657 nan 8.270 nan 0.000 0.302 325 W N 0.178 121.612 121.300 0.223 0.000 3.256 325 W HA 0.602 5.261 4.660 -0.002 0.000 0.324 325 W C 0.054 176.735 176.519 0.270 0.000 1.196 325 W CA -0.049 57.432 57.345 0.228 0.000 1.206 325 W CB 1.200 30.811 29.460 0.252 0.000 1.385 325 W HN 0.706 nan 8.180 nan 0.000 0.522 326 R N 2.089 122.721 120.500 0.220 0.000 2.756 326 R HA 0.074 4.413 4.340 -0.002 0.000 0.264 326 R C -0.857 175.518 176.300 0.126 0.000 1.026 326 R CA 0.026 56.194 56.100 0.114 0.000 1.121 326 R CB -0.519 29.768 30.300 -0.022 0.000 0.999 326 R HN 0.594 nan 8.270 nan 0.000 0.449 327 Y N 2.046 122.251 120.300 -0.158 0.000 2.587 327 Y HA 0.280 4.828 4.550 -0.003 0.000 0.344 327 Y C 0.280 175.833 175.900 -0.579 0.000 1.061 327 Y CA 0.038 57.764 58.100 -0.624 0.000 1.370 327 Y CB 0.553 38.720 38.460 -0.489 0.000 1.163 327 Y HN 0.675 nan 8.280 nan 0.000 0.527 328 R N 5.539 125.109 120.500 -1.551 0.000 2.229 328 R HA 0.191 4.529 4.340 -0.002 0.000 0.328 328 R C -0.398 175.255 176.300 -1.080 0.000 1.009 328 R CA -0.548 55.032 56.100 -0.867 0.000 0.864 328 R CB 0.789 30.902 30.300 -0.312 0.000 1.085 328 R HN 0.734 nan 8.270 nan 0.000 0.453 329 E N 4.524 124.338 120.200 -0.643 0.000 2.392 329 E HA -0.003 4.345 4.350 -0.002 0.000 0.264 329 E C -1.399 175.009 176.600 -0.321 0.000 1.024 329 E CA -1.658 54.528 56.400 -0.357 0.000 0.903 329 E CB 0.663 30.274 29.700 -0.149 0.000 0.963 329 E HN 0.347 nan 8.360 nan 0.000 0.432 330 P HA -0.330 nan 4.420 nan 0.000 0.219 330 P C 1.032 178.191 177.300 -0.235 0.000 1.149 330 P CA 1.753 64.718 63.100 -0.225 0.000 0.835 330 P CB 0.016 31.644 31.700 -0.120 0.000 0.778 331 K N -0.276 120.006 120.400 -0.196 0.000 2.155 331 K HA -0.105 4.213 4.320 -0.002 0.000 0.203 331 K C 0.778 177.268 176.600 -0.185 0.000 1.052 331 K CA 1.431 57.615 56.287 -0.171 0.000 0.948 331 K CB -0.595 31.823 32.500 -0.136 0.000 0.728 331 K HN 0.075 nan 8.250 nan 0.000 0.448 332 D N 1.490 121.757 120.400 -0.222 0.000 2.319 332 D HA 0.015 4.653 4.640 -0.002 0.000 0.230 332 D C 0.630 176.759 176.300 -0.284 0.000 1.094 332 D CA 0.191 54.063 54.000 -0.213 0.000 0.856 332 D CB 0.176 40.854 40.800 -0.204 0.000 0.915 332 D HN 0.306 nan 8.370 nan 0.000 0.517 333 R N 0.300 120.563 120.500 -0.395 0.000 2.391 333 R HA 0.147 4.485 4.340 -0.002 0.000 0.249 333 R C 1.491 177.608 176.300 -0.304 0.000 0.957 333 R CA -0.091 55.609 56.100 -0.666 0.000 1.093 333 R CB 0.111 29.792 30.300 -1.032 0.000 1.156 333 R HN -0.040 nan 8.270 nan 0.000 0.526 334 S N 1.312 116.928 115.700 -0.140 0.000 2.383 334 S HA -0.186 4.282 4.470 -0.002 0.000 0.229 334 S C 0.854 175.482 174.600 0.046 0.000 1.030 334 S CA 1.497 59.672 58.200 -0.042 0.000 1.002 334 S CB -0.088 63.087 63.200 -0.041 0.000 0.829 334 S HN 0.626 nan 8.310 nan 0.000 0.467 335 E N 0.000 120.266 120.200 0.110 0.000 2.725 335 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 335 E CA 0.000 56.504 56.400 0.173 0.000 0.976 335 E CB 0.000 29.749 29.700 0.082 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440