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 1zqw_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 0.000 176.307 176.300 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 0.006 0.000 0.688 92 D N -1.433 118.971 120.400 0.007 0.000 2.357 92 D HA 0.029 4.662 4.640 -0.012 0.000 0.216 92 D C 1.772 178.072 176.300 -0.000 0.000 0.973 92 D CA 2.671 56.673 54.000 0.003 0.000 0.912 92 D CB -0.328 40.469 40.800 -0.004 0.000 0.900 92 D HN 0.514 nan 8.370 nan 0.000 0.501 93 T N -1.786 112.770 114.554 0.002 0.000 3.039 93 T HA 0.066 4.408 4.350 -0.012 0.000 0.250 93 T C 2.233 176.942 174.700 0.015 0.000 1.052 93 T CA 1.349 63.450 62.100 0.002 0.000 1.125 93 T CB -0.104 68.764 68.868 -0.001 0.000 0.908 93 T HN 0.343 nan 8.240 nan 0.000 0.473 94 S N 0.327 116.039 115.700 0.020 0.000 2.428 94 S HA -0.051 4.412 4.470 -0.012 0.000 0.230 94 S C 2.265 176.892 174.600 0.044 0.000 1.014 94 S CA 1.623 59.840 58.200 0.029 0.000 0.957 94 S CB -0.610 62.605 63.200 0.025 0.000 0.784 94 S HN 0.488 nan 8.310 nan 0.000 0.499 95 S N 0.448 116.173 115.700 0.040 0.000 2.387 95 S HA -0.087 4.375 4.470 -0.012 0.000 0.230 95 S C 2.033 176.683 174.600 0.084 0.000 1.035 95 S CA 1.884 60.117 58.200 0.056 0.000 1.014 95 S CB -0.595 62.625 63.200 0.034 0.000 0.836 95 S HN 0.602 nan 8.310 nan 0.000 0.466 96 S N 0.544 116.278 115.700 0.056 0.000 2.406 96 S HA 0.184 4.647 4.470 -0.012 0.000 0.228 96 S C 1.670 176.336 174.600 0.111 0.000 1.020 96 S CA 0.749 58.989 58.200 0.066 0.000 0.965 96 S CB -0.240 62.963 63.200 0.006 0.000 0.798 96 S HN 0.517 nan 8.310 nan 0.000 0.488 97 I N 1.818 122.436 120.570 0.080 0.000 2.439 97 I HA -0.129 4.033 4.170 -0.012 0.000 0.251 97 I C 1.744 177.919 176.117 0.097 0.000 1.139 97 I CA 0.660 62.007 61.300 0.077 0.000 1.438 97 I CB -0.285 37.744 38.000 0.049 0.000 1.085 97 I HN 0.232 nan 8.210 nan 0.000 0.427 98 N N 0.941 119.705 118.700 0.106 0.000 2.120 98 N HA -0.221 4.511 4.740 -0.012 0.000 0.188 98 N C 1.670 177.261 175.510 0.136 0.000 1.024 98 N CA 1.315 54.428 53.050 0.105 0.000 0.852 98 N CB -0.516 38.026 38.487 0.091 0.000 1.003 98 N HN 0.251 nan 8.380 nan 0.000 0.424 99 F N 1.337 121.309 119.950 0.038 0.000 2.031 99 F HA -0.161 4.358 4.527 -0.012 0.000 0.295 99 F C 1.855 177.692 175.800 0.062 0.000 1.133 99 F CA 1.007 59.036 58.000 0.049 0.000 1.188 99 F CB -0.450 38.555 39.000 0.009 0.000 0.974 99 F HN -0.116 nan 8.300 nan 0.000 0.473 100 L N 0.388 121.764 121.223 0.255 0.000 2.010 100 L HA -0.304 4.029 4.340 -0.012 0.000 0.219 100 L C 2.632 179.520 176.870 0.030 0.000 1.077 100 L CA 2.448 57.371 54.840 0.138 0.000 0.773 100 L CB -2.050 40.090 42.059 0.135 0.000 0.892 100 L HN 0.277 nan 8.230 nan 0.000 0.436 101 T N -1.232 113.343 114.554 0.034 0.000 2.969 101 T HA -0.204 4.138 4.350 -0.012 0.000 0.271 101 T C 1.964 176.664 174.700 0.000 0.000 1.127 101 T CA 0.963 63.073 62.100 0.016 0.000 1.102 101 T CB -0.167 68.715 68.868 0.022 0.000 0.855 101 T HN 0.275 nan 8.240 nan 0.000 0.536 102 R N 0.062 120.542 120.500 -0.034 0.000 2.280 102 R HA 0.083 4.416 4.340 -0.012 0.000 0.207 102 R C 0.381 176.729 176.300 0.080 0.000 1.043 102 R CA 0.124 56.217 56.100 -0.012 0.000 1.006 102 R CB 0.171 30.442 30.300 -0.049 0.000 0.885 102 R HN 0.236 nan 8.270 nan 0.000 0.467 103 V N 1.960 121.934 119.914 0.100 0.000 2.439 103 V HA -0.013 4.099 4.120 -0.012 0.000 0.271 103 V C 0.692 176.852 176.094 0.109 0.000 1.040 103 V CA -0.107 62.294 62.300 0.168 0.000 1.002 103 V CB 1.081 32.986 31.823 0.136 0.000 1.000 103 V HN 0.125 nan 8.190 nan 0.000 0.477 104 T N 4.556 119.205 114.554 0.159 0.000 2.871 104 T HA 0.387 4.730 4.350 -0.012 0.000 0.296 104 T C 1.334 176.065 174.700 0.051 0.000 0.998 104 T CA 1.240 63.415 62.100 0.126 0.000 1.162 104 T CB -0.004 68.987 68.868 0.204 0.000 0.947 104 T HN 1.508 nan 8.240 nan 0.000 0.536 105 G N 4.494 113.162 108.800 -0.220 0.000 2.308 105 G HA2 -0.202 3.751 3.960 -0.012 0.000 0.221 105 G HA3 -0.202 3.751 3.960 -0.012 0.000 0.221 105 G C 0.292 175.064 174.900 -0.214 0.000 1.032 105 G CA -0.027 44.743 45.100 -0.549 0.000 0.623 105 G HN 0.803 nan 8.290 nan 0.000 0.506 106 I N 3.384 123.907 120.570 -0.079 0.000 2.311 106 I HA 0.464 4.627 4.170 -0.012 0.000 0.297 106 I C 1.403 177.503 176.117 -0.029 0.000 1.131 106 I CA 0.343 61.622 61.300 -0.035 0.000 1.289 106 I CB 0.557 38.562 38.000 0.009 0.000 1.446 106 I HN 0.270 nan 8.210 nan 0.000 0.524 107 G N 6.615 115.391 108.800 -0.039 0.000 2.537 107 G HA2 0.274 4.226 3.960 -0.012 0.000 0.273 107 G HA3 0.274 4.226 3.960 -0.012 0.000 0.273 107 G C -1.891 173.006 174.900 -0.005 0.000 1.189 107 G CA -1.021 44.065 45.100 -0.024 0.000 0.881 107 G HN 0.295 nan 8.290 nan 0.000 0.535 108 P HA -0.172 nan 4.420 nan 0.000 0.211 108 P C 2.533 179.839 177.300 0.009 0.000 1.181 108 P CA 2.778 65.884 63.100 0.010 0.000 0.929 108 P CB -0.096 31.611 31.700 0.011 0.000 0.789 109 S N -0.286 115.418 115.700 0.006 0.000 2.389 109 S HA -0.279 4.184 4.470 -0.012 0.000 0.231 109 S C 2.094 176.697 174.600 0.006 0.000 1.052 109 S CA 2.693 60.896 58.200 0.006 0.000 1.053 109 S CB -1.494 61.709 63.200 0.005 0.000 0.886 109 S HN 0.195 nan 8.310 nan 0.000 0.456 110 A N 1.068 123.889 122.820 0.002 0.000 1.855 110 A HA 0.330 4.643 4.320 -0.012 0.000 0.215 110 A C 2.684 180.273 177.584 0.008 0.000 1.191 110 A CA 2.205 54.242 52.037 0.000 0.000 0.613 110 A CB -1.213 17.781 19.000 -0.011 0.000 0.829 110 A HN 1.154 nan 8.150 nan 0.000 0.442 111 A N -0.083 122.744 122.820 0.012 0.000 1.883 111 A HA -0.199 4.114 4.320 -0.012 0.000 0.217 111 A C 2.229 179.827 177.584 0.023 0.000 1.186 111 A CA 1.645 53.696 52.037 0.023 0.000 0.624 111 A CB -0.565 18.455 19.000 0.032 0.000 0.822 111 A HN 0.565 nan 8.150 nan 0.000 0.444 112 R N 0.346 120.857 120.500 0.018 0.000 2.115 112 R HA -0.248 4.085 4.340 -0.012 0.000 0.239 112 R C 2.328 178.636 176.300 0.012 0.000 1.133 112 R CA 2.114 58.223 56.100 0.016 0.000 0.935 112 R CB -0.615 29.693 30.300 0.013 0.000 0.853 112 R HN 0.805 nan 8.270 nan 0.000 0.433 113 K N 0.582 120.988 120.400 0.010 0.000 2.044 113 K HA -0.163 4.150 4.320 -0.012 0.000 0.210 113 K C 1.859 178.464 176.600 0.008 0.000 1.049 113 K CA 1.620 57.912 56.287 0.008 0.000 0.927 113 K CB -0.474 32.030 32.500 0.007 0.000 0.713 113 K HN 0.010 nan 8.250 nan 0.000 0.443 114 L N 1.715 122.944 121.223 0.010 0.000 2.353 114 L HA -0.106 4.227 4.340 -0.012 0.000 0.220 114 L C 2.153 179.028 176.870 0.008 0.000 1.133 114 L CA 0.963 55.809 54.840 0.009 0.000 0.798 114 L CB -0.377 41.691 42.059 0.014 0.000 0.922 114 L HN 0.093 nan 8.230 nan 0.000 0.445 115 V N -2.134 117.786 119.914 0.010 0.000 2.951 115 V HA -0.091 4.022 4.120 -0.012 0.000 0.255 115 V C 1.724 177.819 176.094 0.002 0.000 1.088 115 V CA 0.992 63.296 62.300 0.007 0.000 1.109 115 V CB -0.456 31.374 31.823 0.012 0.000 0.724 115 V HN 0.373 nan 8.190 nan 0.000 0.471 116 D N 0.459 120.861 120.400 0.003 0.000 2.355 116 D HA -0.037 4.596 4.640 -0.012 0.000 0.218 116 D C 1.718 178.017 176.300 -0.001 0.000 1.004 116 D CA 0.542 54.543 54.000 0.001 0.000 0.880 116 D CB 0.285 41.086 40.800 0.002 0.000 0.911 116 D HN 0.534 nan 8.370 nan 0.000 0.528 117 E N -0.458 119.741 120.200 -0.002 0.000 2.476 117 E HA 0.155 4.498 4.350 -0.012 0.000 0.199 117 E C 1.356 177.951 176.600 -0.009 0.000 1.021 117 E CA 0.219 56.616 56.400 -0.004 0.000 0.907 117 E CB 1.251 30.949 29.700 -0.003 0.000 0.974 117 E HN 0.217 nan 8.360 nan 0.000 0.489 118 G N 1.142 109.936 108.800 -0.010 0.000 2.159 118 G HA2 -0.296 3.657 3.960 -0.012 0.000 0.227 118 G HA3 -0.296 3.657 3.960 -0.012 0.000 0.227 118 G C 0.475 175.362 174.900 -0.022 0.000 0.986 118 G CA 0.100 45.190 45.100 -0.016 0.000 0.651 118 G HN 0.381 nan 8.290 nan 0.000 0.523 119 I N -0.282 120.278 120.570 -0.016 0.000 2.312 119 I HA 0.862 5.025 4.170 -0.012 0.000 0.291 119 I C 0.901 177.006 176.117 -0.020 0.000 1.031 119 I CA 0.498 61.787 61.300 -0.020 0.000 1.293 119 I CB 0.475 38.470 38.000 -0.009 0.000 1.403 119 I HN 0.305 nan 8.210 nan 0.000 0.484 120 K N 2.365 122.737 120.400 -0.047 0.000 2.703 120 K HA 0.153 4.466 4.320 -0.012 0.000 0.196 120 K C 1.183 177.692 176.600 -0.152 0.000 1.457 120 K CA 0.948 57.196 56.287 -0.064 0.000 1.115 120 K CB 0.467 32.918 32.500 -0.082 0.000 1.661 120 K HN 0.851 nan 8.250 nan 0.000 0.552 121 T N -0.095 114.333 114.554 -0.211 0.000 2.814 121 T HA 0.177 4.520 4.350 -0.012 0.000 0.284 121 T C 1.306 175.852 174.700 -0.256 0.000 0.998 121 T CA -0.532 61.338 62.100 -0.384 0.000 0.935 121 T CB 0.649 69.339 68.868 -0.296 0.000 1.167 121 T HN 0.032 nan 8.240 nan 0.000 0.545 122 L N -1.401 119.653 121.223 -0.283 0.000 2.162 122 L HA 0.383 4.716 4.340 -0.012 0.000 0.205 122 L C 2.837 179.648 176.870 -0.099 0.000 1.086 122 L CA 1.582 56.367 54.840 -0.091 0.000 0.778 122 L CB -2.064 39.962 42.059 -0.055 0.000 0.928 122 L HN 0.839 nan 8.230 nan 0.000 0.446 123 E N 0.755 120.884 120.200 -0.118 0.000 2.209 123 E HA -0.240 4.103 4.350 -0.012 0.000 0.196 123 E C 1.710 178.265 176.600 -0.075 0.000 0.993 123 E CA 1.608 57.956 56.400 -0.088 0.000 0.819 123 E CB -1.103 28.546 29.700 -0.085 0.000 0.745 123 E HN 0.674 nan 8.360 nan 0.000 0.477 124 D N 0.178 120.528 120.400 -0.083 0.000 2.078 124 D HA -0.072 4.560 4.640 -0.012 0.000 0.193 124 D C 2.120 178.391 176.300 -0.047 0.000 0.990 124 D CA 1.009 54.971 54.000 -0.063 0.000 0.827 124 D CB -0.368 40.394 40.800 -0.064 0.000 0.975 124 D HN 0.418 nan 8.370 nan 0.000 0.451 125 L N 0.562 121.760 121.223 -0.043 0.000 1.997 125 L HA -0.243 4.090 4.340 -0.012 0.000 0.216 125 L C 2.586 179.433 176.870 -0.038 0.000 1.074 125 L CA 1.561 56.383 54.840 -0.030 0.000 0.763 125 L CB -0.388 41.659 42.059 -0.020 0.000 0.890 125 L HN 0.048 nan 8.230 nan 0.000 0.434 126 R N -0.107 120.363 120.500 -0.051 0.000 2.127 126 R HA -0.139 4.194 4.340 -0.012 0.000 0.238 126 R C 1.895 178.167 176.300 -0.046 0.000 1.134 126 R CA 0.887 56.954 56.100 -0.054 0.000 0.975 126 R CB -0.317 29.946 30.300 -0.061 0.000 0.865 126 R HN 0.265 nan 8.270 nan 0.000 0.447 127 K N 0.570 120.945 120.400 -0.043 0.000 2.525 127 K HA 0.035 4.348 4.320 -0.012 0.000 0.192 127 K C 0.410 176.992 176.600 -0.030 0.000 1.029 127 K CA 0.546 56.811 56.287 -0.036 0.000 1.029 127 K CB 0.028 32.506 32.500 -0.036 0.000 0.814 127 K HN 0.334 nan 8.250 nan 0.000 0.503 128 N N 0.775 119.457 118.700 -0.029 0.000 2.517 128 N HA 0.065 4.797 4.740 -0.012 0.000 0.285 128 N C 0.191 175.690 175.510 -0.020 0.000 1.528 128 N CA -0.054 52.983 53.050 -0.022 0.000 0.892 128 N CB 0.834 39.310 38.487 -0.018 0.000 1.356 128 N HN 0.170 nan 8.380 nan 0.000 0.495 129 E N 1.341 121.526 120.200 -0.026 0.000 2.187 129 E HA -0.215 4.128 4.350 -0.012 0.000 0.199 129 E C 1.052 177.644 176.600 -0.015 0.000 1.004 129 E CA 1.310 57.694 56.400 -0.026 0.000 0.813 129 E CB 0.056 29.734 29.700 -0.037 0.000 0.736 129 E HN 0.484 nan 8.360 nan 0.000 0.468 130 D N 0.125 120.518 120.400 -0.011 0.000 2.384 130 D HA -0.145 4.487 4.640 -0.012 0.000 0.222 130 D C 1.424 177.725 176.300 0.002 0.000 0.976 130 D CA 1.322 55.320 54.000 -0.003 0.000 0.915 130 D CB -0.153 40.646 40.800 -0.002 0.000 0.896 130 D HN 0.148 nan 8.370 nan 0.000 0.523 131 K N 0.201 120.601 120.400 0.001 0.000 2.374 131 K HA 0.335 4.647 4.320 -0.012 0.000 0.202 131 K C 1.098 177.705 176.600 0.010 0.000 1.040 131 K CA -0.141 56.149 56.287 0.006 0.000 1.085 131 K CB -0.127 32.375 32.500 0.003 0.000 0.873 131 K HN 0.160 nan 8.250 nan 0.000 0.539 132 L N 2.374 123.603 121.223 0.010 0.000 2.379 132 L HA 0.296 4.628 4.340 -0.012 0.000 0.269 132 L C 0.761 177.649 176.870 0.031 0.000 1.084 132 L CA -0.988 53.862 54.840 0.017 0.000 0.802 132 L CB 1.605 43.669 42.059 0.008 0.000 1.175 132 L HN 0.622 nan 8.230 nan 0.000 0.448 133 N N -0.623 118.106 118.700 0.048 0.000 2.405 133 N HA 0.020 4.752 4.740 -0.012 0.000 0.269 133 N C 0.770 176.354 175.510 0.123 0.000 1.249 133 N CA -0.691 52.410 53.050 0.085 0.000 0.974 133 N CB 0.862 39.403 38.487 0.089 0.000 1.204 133 N HN 0.630 nan 8.380 nan 0.000 0.565 134 H N -1.046 118.063 119.070 0.065 0.000 2.353 134 H HA -0.207 4.343 4.556 -0.011 0.000 0.300 134 H C 2.112 177.509 175.328 0.115 0.000 1.090 134 H CA 1.977 58.065 56.048 0.066 0.000 1.327 134 H CB -0.191 29.597 29.762 0.043 0.000 1.383 134 H HN 0.659 nan 8.280 nan 0.000 0.508 135 H N 0.840 120.018 119.070 0.179 0.000 2.319 135 H HA -0.130 4.418 4.556 -0.013 0.000 0.299 135 H C 1.949 177.312 175.328 0.058 0.000 1.092 135 H CA 2.250 58.368 56.048 0.116 0.000 1.302 135 H CB -0.069 29.742 29.762 0.082 0.000 1.373 135 H HN 0.608 nan 8.280 nan 0.000 0.497 136 Q N -0.052 119.882 119.800 0.223 0.000 2.167 136 Q HA -0.096 4.236 4.340 -0.012 0.000 0.202 136 Q C 2.578 178.626 176.000 0.080 0.000 0.970 136 Q CA 0.984 56.860 55.803 0.122 0.000 0.855 136 Q CB 0.050 28.813 28.738 0.041 0.000 0.911 136 Q HN 0.337 nan 8.270 nan 0.000 0.438 137 R N 0.615 121.123 120.500 0.013 0.000 2.070 137 R HA -0.155 4.178 4.340 -0.012 0.000 0.233 137 R C 2.124 178.374 176.300 -0.082 0.000 1.137 137 R CA 1.344 57.406 56.100 -0.063 0.000 0.945 137 R CB -0.078 30.139 30.300 -0.138 0.000 0.845 137 R HN 0.205 nan 8.270 nan 0.000 0.430 138 I N 0.099 120.617 120.570 -0.086 0.000 2.179 138 I HA -0.159 4.004 4.170 -0.012 0.000 0.242 138 I C 2.462 178.645 176.117 0.109 0.000 1.088 138 I CA 1.744 63.026 61.300 -0.029 0.000 1.357 138 I CB -1.818 36.217 38.000 0.058 0.000 1.051 138 I HN 0.372 nan 8.210 nan 0.000 0.409 139 G N 0.961 109.906 108.800 0.241 0.000 2.432 139 G HA2 -0.236 3.717 3.960 -0.012 0.000 0.219 139 G HA3 -0.236 3.717 3.960 -0.012 0.000 0.219 139 G C 1.798 176.826 174.900 0.213 0.000 1.135 139 G CA 0.642 45.959 45.100 0.362 0.000 0.767 139 G HN 0.349 nan 8.290 nan 0.000 0.550 140 L N 0.566 121.853 121.223 0.108 0.000 2.056 140 L HA 0.137 4.470 4.340 -0.012 0.000 0.207 140 L C 2.623 179.475 176.870 -0.031 0.000 1.078 140 L CA 2.325 57.203 54.840 0.064 0.000 0.749 140 L CB -0.439 41.617 42.059 -0.006 0.000 0.901 140 L HN 0.201 nan 8.230 nan 0.000 0.433 141 K N -1.459 118.827 120.400 -0.189 0.000 2.152 141 K HA -0.209 4.104 4.320 -0.012 0.000 0.206 141 K C 0.570 176.814 176.600 -0.592 0.000 1.048 141 K CA 1.684 57.702 56.287 -0.448 0.000 0.933 141 K CB -0.118 31.948 32.500 -0.723 0.000 0.721 141 K HN 0.431 nan 8.250 nan 0.000 0.447 142 Y N -0.730 119.365 120.300 -0.342 0.000 2.720 142 Y HA 0.113 4.656 4.550 -0.012 0.000 0.277 142 Y C 0.833 176.411 175.900 -0.535 0.000 1.144 142 Y CA -1.021 56.706 58.100 -0.621 0.000 1.221 142 Y CB -0.282 37.436 38.460 -1.237 0.000 1.163 142 Y HN 0.021 nan 8.280 nan 0.000 0.537 143 F N 1.545 121.391 119.950 -0.173 0.000 2.032 143 F HA -0.356 4.163 4.527 -0.012 0.000 0.297 143 F C 1.801 177.601 175.800 -0.000 0.000 1.125 143 F CA 2.351 60.328 58.000 -0.038 0.000 1.202 143 F CB 0.008 38.991 39.000 -0.027 0.000 0.958 143 F HN 0.107 nan 8.300 nan 0.000 0.491 144 E N 0.385 120.623 120.200 0.063 0.000 2.012 144 E HA -0.237 4.105 4.350 -0.012 0.000 0.197 144 E C 1.941 178.502 176.600 -0.066 0.000 1.007 144 E CA 1.777 58.167 56.400 -0.015 0.000 0.816 144 E CB -0.745 29.018 29.700 0.106 0.000 0.762 144 E HN 0.391 nan 8.360 nan 0.000 0.451 145 D N -0.407 119.974 120.400 -0.031 0.000 2.220 145 D HA -0.184 4.448 4.640 -0.012 0.000 0.198 145 D C 1.211 177.583 176.300 0.120 0.000 1.001 145 D CA 0.900 54.908 54.000 0.014 0.000 0.875 145 D CB -0.188 40.602 40.800 -0.018 0.000 0.921 145 D HN 0.121 nan 8.370 nan 0.000 0.454 146 F N 0.643 120.552 119.950 -0.069 0.000 2.802 146 F HA 0.103 4.623 4.527 -0.012 0.000 0.300 146 F C 1.914 177.612 175.800 -0.170 0.000 1.168 146 F CA 0.162 58.094 58.000 -0.113 0.000 1.433 146 F CB -0.341 38.592 39.000 -0.111 0.000 1.115 146 F HN 0.044 nan 8.300 nan 0.000 0.582 147 E N -0.108 120.077 120.200 -0.026 0.000 2.472 147 E HA 0.011 4.353 4.350 -0.012 0.000 0.196 147 E C 0.311 176.897 176.600 -0.024 0.000 1.033 147 E CA 0.082 56.427 56.400 -0.091 0.000 0.886 147 E CB 0.286 29.865 29.700 -0.202 0.000 0.944 147 E HN 0.291 nan 8.360 nan 0.000 0.492 148 K N 1.565 121.977 120.400 0.020 0.000 2.172 148 K HA 0.282 4.595 4.320 -0.012 0.000 0.276 148 K C 0.146 176.768 176.600 0.037 0.000 1.013 148 K CA -0.672 55.636 56.287 0.035 0.000 0.913 148 K CB 1.270 33.803 32.500 0.054 0.000 1.055 148 K HN -0.210 nan 8.250 nan 0.000 0.461 149 R N 1.777 122.295 120.500 0.030 0.000 2.577 149 R HA 0.375 4.708 4.340 -0.012 0.000 0.269 149 R C 0.279 176.602 176.300 0.038 0.000 1.084 149 R CA -0.424 55.692 56.100 0.027 0.000 1.163 149 R CB 0.330 30.646 30.300 0.027 0.000 1.100 149 R HN 0.585 nan 8.270 nan 0.000 0.547 150 I N 3.510 124.099 120.570 0.032 0.000 2.377 150 I HA 0.295 4.458 4.170 -0.012 0.000 0.293 150 I C -2.047 174.099 176.117 0.049 0.000 0.987 150 I CA -2.280 59.042 61.300 0.036 0.000 1.185 150 I CB 1.985 39.990 38.000 0.009 0.000 1.341 150 I HN 0.180 nan 8.210 nan 0.000 0.455 151 P HA 0.213 nan 4.420 nan 0.000 0.281 151 P C 0.213 177.561 177.300 0.081 0.000 1.249 151 P CA -0.714 62.425 63.100 0.067 0.000 0.810 151 P CB 0.928 32.669 31.700 0.068 0.000 1.008 152 R N 2.331 122.891 120.500 0.100 0.000 2.133 152 R HA -0.222 4.111 4.340 -0.012 0.000 0.247 152 R C 1.270 177.647 176.300 0.128 0.000 1.151 152 R CA 1.745 57.933 56.100 0.147 0.000 0.971 152 R CB -0.970 29.434 30.300 0.175 0.000 0.866 152 R HN 0.325 nan 8.270 nan 0.000 0.447 153 E N 1.141 121.392 120.200 0.084 0.000 2.097 153 E HA -0.220 4.123 4.350 -0.012 0.000 0.196 153 E C 1.930 178.552 176.600 0.037 0.000 1.000 153 E CA 1.927 58.366 56.400 0.064 0.000 0.804 153 E CB -0.151 29.586 29.700 0.060 0.000 0.740 153 E HN 0.691 nan 8.360 nan 0.000 0.454 154 E N 0.007 120.221 120.200 0.023 0.000 2.107 154 E HA -0.100 4.242 4.350 -0.012 0.000 0.191 154 E C 2.140 178.701 176.600 -0.066 0.000 0.982 154 E CA 0.615 56.986 56.400 -0.049 0.000 0.809 154 E CB -0.048 29.611 29.700 -0.069 0.000 0.756 154 E HN 0.119 nan 8.360 nan 0.000 0.459 155 M N 0.442 120.018 119.600 -0.040 0.000 2.080 155 M HA -0.165 4.307 4.480 -0.012 0.000 0.260 155 M C 2.285 178.501 176.300 -0.140 0.000 1.068 155 M CA 1.202 56.401 55.300 -0.168 0.000 1.109 155 M CB -0.866 31.598 32.600 -0.227 0.000 1.342 155 M HN 0.154 nan 8.290 nan 0.000 0.405 156 L N 0.463 121.722 121.223 0.060 0.000 1.997 156 L HA -0.262 4.071 4.340 -0.012 0.000 0.216 156 L C 2.540 179.401 176.870 -0.015 0.000 1.074 156 L CA 2.015 56.912 54.840 0.095 0.000 0.763 156 L CB -1.297 40.837 42.059 0.124 0.000 0.890 156 L HN 0.444 nan 8.230 nan 0.000 0.434 157 Q N -1.378 118.391 119.800 -0.052 0.000 2.119 157 Q HA -0.193 4.140 4.340 -0.012 0.000 0.201 157 Q C 2.158 178.059 176.000 -0.165 0.000 0.972 157 Q CA 1.775 57.517 55.803 -0.102 0.000 0.847 157 Q CB -0.294 28.373 28.738 -0.119 0.000 0.903 157 Q HN 0.632 nan 8.270 nan 0.000 0.433 158 M N 0.005 119.516 119.600 -0.148 0.000 2.067 158 M HA -0.221 4.252 4.480 -0.012 0.000 0.260 158 M C 2.264 178.430 176.300 -0.223 0.000 1.069 158 M CA 2.018 57.226 55.300 -0.154 0.000 1.117 158 M CB -0.914 31.761 32.600 0.125 0.000 1.334 158 M HN 0.121 nan 8.290 nan 0.000 0.407 159 Q N 0.964 120.654 119.800 -0.183 0.000 2.197 159 Q HA -0.230 4.103 4.340 -0.012 0.000 0.207 159 Q C 1.318 177.242 176.000 -0.127 0.000 0.984 159 Q CA 2.203 57.918 55.803 -0.148 0.000 0.869 159 Q CB -0.134 28.554 28.738 -0.084 0.000 0.906 159 Q HN 0.544 nan 8.270 nan 0.000 0.426 160 D N 0.171 120.492 120.400 -0.132 0.000 2.183 160 D HA -0.063 4.570 4.640 -0.012 0.000 0.203 160 D C 1.906 178.090 176.300 -0.193 0.000 0.969 160 D CA 0.877 54.802 54.000 -0.124 0.000 0.842 160 D CB -0.052 40.689 40.800 -0.098 0.000 0.957 160 D HN 0.389 nan 8.370 nan 0.000 0.484 161 I N 0.402 120.784 120.570 -0.314 0.000 2.179 161 I HA -0.230 3.933 4.170 -0.012 0.000 0.242 161 I C 2.425 178.328 176.117 -0.357 0.000 1.088 161 I CA 0.623 61.677 61.300 -0.410 0.000 1.357 161 I CB -0.231 37.322 38.000 -0.745 0.000 1.051 161 I HN -0.115 nan 8.210 nan 0.000 0.409 162 V N 1.381 121.081 119.914 -0.358 0.000 2.261 162 V HA -0.282 3.830 4.120 -0.012 0.000 0.246 162 V C 2.436 178.441 176.094 -0.149 0.000 1.047 162 V CA 1.829 63.997 62.300 -0.220 0.000 1.015 162 V CB -0.563 31.177 31.823 -0.138 0.000 0.642 162 V HN 0.356 nan 8.190 nan 0.000 0.446 163 L N 1.288 122.442 121.223 -0.115 0.000 2.042 163 L HA -0.210 4.123 4.340 -0.012 0.000 0.210 163 L C 2.622 179.447 176.870 -0.076 0.000 1.076 163 L CA 2.161 56.959 54.840 -0.071 0.000 0.749 163 L CB -1.136 40.905 42.059 -0.030 0.000 0.893 163 L HN 0.588 nan 8.230 nan 0.000 0.432 164 N N 0.296 118.939 118.700 -0.095 0.000 2.120 164 N HA -0.236 4.497 4.740 -0.012 0.000 0.188 164 N C 1.534 176.995 175.510 -0.083 0.000 1.024 164 N CA 1.620 54.621 53.050 -0.081 0.000 0.852 164 N CB -0.265 38.175 38.487 -0.079 0.000 1.003 164 N HN 0.308 nan 8.380 nan 0.000 0.424 165 E N 0.535 120.668 120.200 -0.111 0.000 2.106 165 E HA -0.047 4.295 4.350 -0.012 0.000 0.192 165 E C 2.223 178.763 176.600 -0.100 0.000 0.984 165 E CA 0.516 56.856 56.400 -0.100 0.000 0.806 165 E CB -0.367 29.262 29.700 -0.119 0.000 0.750 165 E HN 0.260 nan 8.360 nan 0.000 0.458 166 V N 1.554 121.389 119.914 -0.132 0.000 2.261 166 V HA -0.255 3.857 4.120 -0.012 0.000 0.246 166 V C 2.521 178.581 176.094 -0.058 0.000 1.047 166 V CA 1.903 64.092 62.300 -0.185 0.000 1.015 166 V CB -0.413 31.281 31.823 -0.216 0.000 0.642 166 V HN 0.200 nan 8.190 nan 0.000 0.446 167 K N -0.125 120.262 120.400 -0.023 0.000 2.160 167 K HA -0.226 4.087 4.320 -0.012 0.000 0.206 167 K C 2.091 178.710 176.600 0.031 0.000 1.047 167 K CA 1.532 57.832 56.287 0.022 0.000 0.930 167 K CB -0.078 32.425 32.500 0.005 0.000 0.720 167 K HN 0.455 nan 8.250 nan 0.000 0.450 168 K N 0.083 120.488 120.400 0.008 0.000 2.296 168 K HA -0.035 4.278 4.320 -0.012 0.000 0.200 168 K C 1.939 178.564 176.600 0.042 0.000 1.048 168 K CA 0.623 56.920 56.287 0.015 0.000 0.966 168 K CB 0.103 32.600 32.500 -0.005 0.000 0.754 168 K HN 0.154 nan 8.250 nan 0.000 0.466 169 L N 0.369 121.630 121.223 0.063 0.000 2.109 169 L HA -0.043 4.289 4.340 -0.012 0.000 0.207 169 L C 0.257 177.238 176.870 0.185 0.000 1.086 169 L CA 0.770 55.681 54.840 0.118 0.000 0.760 169 L CB 0.164 42.293 42.059 0.115 0.000 0.910 169 L HN 0.186 nan 8.230 nan 0.000 0.437 170 D N -2.041 118.503 120.400 0.240 0.000 2.219 170 D HA 0.063 4.696 4.640 -0.012 0.000 0.191 170 D C -2.262 174.148 176.300 0.183 0.000 1.272 170 D CA -0.838 53.274 54.000 0.188 0.000 0.873 170 D CB 1.225 42.131 40.800 0.176 0.000 1.730 170 D HN -0.242 nan 8.370 nan 0.000 0.519 171 P HA -0.056 nan 4.420 nan 0.000 0.236 171 P C 0.881 178.182 177.300 0.001 0.000 1.172 171 P CA 0.680 63.810 63.100 0.049 0.000 0.759 171 P CB 0.548 32.260 31.700 0.020 0.000 0.843 172 E N -1.513 118.646 120.200 -0.068 0.000 2.371 172 E HA -0.026 4.316 4.350 -0.012 0.000 0.194 172 E C 0.208 176.613 176.600 -0.324 0.000 1.012 172 E CA -0.006 56.252 56.400 -0.235 0.000 0.860 172 E CB -0.448 29.026 29.700 -0.376 0.000 0.811 172 E HN 0.148 nan 8.360 nan 0.000 0.502 173 Y N 0.150 120.319 120.300 -0.217 0.000 2.550 173 Y HA 0.152 4.695 4.550 -0.011 0.000 0.343 173 Y C 0.406 176.224 175.900 -0.137 0.000 1.245 173 Y CA 0.509 58.518 58.100 -0.151 0.000 1.462 173 Y CB 0.461 38.911 38.460 -0.018 0.000 1.340 173 Y HN -0.073 nan 8.280 nan 0.000 0.604 174 I N 2.367 122.966 120.570 0.047 0.000 2.465 174 I HA 0.641 4.804 4.170 -0.012 0.000 0.291 174 I C -0.685 175.441 176.117 0.015 0.000 1.014 174 I CA -0.742 60.538 61.300 -0.032 0.000 1.093 174 I CB 1.670 39.546 38.000 -0.207 0.000 1.267 174 I HN 0.610 nan 8.210 nan 0.000 0.431 175 A N 3.957 126.834 122.820 0.094 0.000 2.422 175 A HA 0.905 5.218 4.320 -0.012 0.000 0.302 175 A C -0.769 176.923 177.584 0.180 0.000 1.041 175 A CA -0.460 51.654 52.037 0.128 0.000 0.708 175 A CB 1.697 20.717 19.000 0.033 0.000 1.257 175 A HN 0.590 nan 8.150 nan 0.000 0.414 176 T N 1.150 115.833 114.554 0.215 0.000 2.916 176 T HA 0.527 4.869 4.350 -0.012 0.000 0.298 176 T C -0.825 173.961 174.700 0.143 0.000 1.031 176 T CA -0.448 61.767 62.100 0.192 0.000 0.993 176 T CB 1.593 70.597 68.868 0.228 0.000 1.045 176 T HN 0.581 nan 8.240 nan 0.000 0.454 177 V N 2.470 122.480 119.914 0.160 0.000 2.370 177 V HA 0.348 4.461 4.120 -0.012 0.000 0.279 177 V C 0.489 176.718 176.094 0.225 0.000 1.029 177 V CA -0.607 61.772 62.300 0.132 0.000 0.870 177 V CB 0.390 32.234 31.823 0.035 0.000 0.984 177 V HN 1.095 nan 8.190 nan 0.000 0.451 178 C N 2.960 122.358 119.300 0.164 0.000 2.108 178 C HA 0.981 5.434 4.460 -0.012 0.000 0.348 178 C C 1.118 176.227 174.990 0.198 0.000 2.883 178 C CA 0.277 59.404 59.018 0.182 0.000 1.843 178 C CB 0.322 28.160 27.740 0.165 0.000 2.291 178 C HN 1.377 nan 8.230 nan 0.000 0.353 179 G N 0.280 109.174 108.800 0.156 0.000 2.746 179 G HA2 -0.097 3.856 3.960 -0.012 0.000 0.685 179 G HA3 -0.097 3.856 3.960 -0.012 0.000 0.685 179 G C 0.566 175.543 174.900 0.129 0.000 1.350 179 G CA 0.320 45.500 45.100 0.134 0.000 0.837 179 G HN 1.541 nan 8.290 nan 0.000 0.564 180 S N -0.626 115.131 115.700 0.094 0.000 2.440 180 S HA -0.153 4.310 4.470 -0.012 0.000 0.238 180 S C 2.067 176.707 174.600 0.067 0.000 1.010 180 S CA 2.133 60.365 58.200 0.053 0.000 0.972 180 S CB -0.361 62.865 63.200 0.043 0.000 0.774 180 S HN 1.703 nan 8.310 nan 0.000 0.501 181 F N 2.986 122.933 119.950 -0.005 0.000 2.043 181 F HA -0.169 4.350 4.527 -0.013 0.000 0.297 181 F C 2.621 178.419 175.800 -0.004 0.000 1.121 181 F CA 2.024 60.023 58.000 -0.003 0.000 1.199 181 F CB -0.547 38.455 39.000 0.003 0.000 0.968 181 F HN 0.108 nan 8.300 nan 0.000 0.478 182 R N 0.349 120.820 120.500 -0.047 0.000 2.127 182 R HA -0.136 4.197 4.340 -0.012 0.000 0.238 182 R C 2.199 178.372 176.300 -0.212 0.000 1.134 182 R CA 1.564 57.559 56.100 -0.174 0.000 0.975 182 R CB -0.230 30.110 30.300 0.065 0.000 0.865 182 R HN 0.339 nan 8.270 nan 0.000 0.447 183 R N -1.095 119.321 120.500 -0.140 0.000 2.323 183 R HA 0.036 4.369 4.340 -0.012 0.000 0.198 183 R C 0.929 177.125 176.300 -0.174 0.000 0.988 183 R CA 0.717 56.730 56.100 -0.146 0.000 1.041 183 R CB 0.421 30.654 30.300 -0.112 0.000 0.926 183 R HN 0.537 nan 8.270 nan 0.000 0.476 184 G N 0.140 108.791 108.800 -0.248 0.000 2.179 184 G HA2 -0.272 3.680 3.960 -0.012 0.000 0.220 184 G HA3 -0.272 3.680 3.960 -0.012 0.000 0.220 184 G C 0.310 175.125 174.900 -0.141 0.000 0.990 184 G CA -0.160 44.811 45.100 -0.214 0.000 0.646 184 G HN 0.511 nan 8.290 nan 0.000 0.517 185 A N 0.151 122.913 122.820 -0.098 0.000 2.587 185 A HA 0.458 4.771 4.320 -0.012 0.000 0.235 185 A C 1.265 178.852 177.584 0.005 0.000 1.044 185 A CA 1.647 53.670 52.037 -0.023 0.000 0.754 185 A CB 0.260 19.276 19.000 0.027 0.000 0.968 185 A HN 0.531 nan 8.150 nan 0.000 0.509 186 E N 0.559 120.766 120.200 0.011 0.000 2.208 186 E HA -0.005 4.338 4.350 -0.012 0.000 0.193 186 E C 0.717 177.349 176.600 0.052 0.000 0.988 186 E CA 1.409 57.823 56.400 0.024 0.000 0.828 186 E CB 0.015 29.723 29.700 0.012 0.000 0.763 186 E HN 0.856 nan 8.360 nan 0.000 0.478 187 S N -2.561 113.174 115.700 0.059 0.000 2.596 187 S HA 0.775 5.238 4.470 -0.012 0.000 0.270 187 S C -0.460 174.184 174.600 0.073 0.000 1.155 187 S CA -0.862 57.378 58.200 0.066 0.000 0.827 187 S CB 1.997 65.224 63.200 0.045 0.000 1.130 187 S HN -0.089 nan 8.310 nan 0.000 0.467 188 S N -0.931 114.808 115.700 0.064 0.000 2.697 188 S HA 0.798 5.261 4.470 -0.012 0.000 0.289 188 S C 0.702 175.312 174.600 0.017 0.000 1.149 188 S CA -0.369 57.862 58.200 0.052 0.000 0.850 188 S CB 1.465 64.703 63.200 0.063 0.000 1.151 188 S HN 1.182 nan 8.310 nan 0.000 0.491 189 G N -0.079 108.721 108.800 -0.001 0.000 2.781 189 G HA2 0.412 4.365 3.960 -0.012 0.000 0.208 189 G HA3 0.412 4.365 3.960 -0.012 0.000 0.208 189 G C -0.306 174.558 174.900 -0.060 0.000 1.099 189 G CA 0.330 45.414 45.100 -0.026 0.000 0.776 189 G HN 0.742 nan 8.290 nan 0.000 0.532 190 D N -1.773 118.590 120.400 -0.061 0.000 2.865 190 D HA 0.333 4.966 4.640 -0.012 0.000 0.343 190 D C -0.921 175.328 176.300 -0.086 0.000 1.372 190 D CA -0.715 53.228 54.000 -0.095 0.000 0.862 190 D CB 0.608 41.331 40.800 -0.128 0.000 1.425 190 D HN 0.003 nan 8.370 nan 0.000 0.501 191 M N 0.309 119.852 119.600 -0.095 0.000 2.263 191 M HA 0.417 4.890 4.480 -0.012 0.000 0.295 191 M C -1.949 174.312 176.300 -0.064 0.000 1.028 191 M CA -0.561 54.683 55.300 -0.093 0.000 0.921 191 M CB 1.908 34.447 32.600 -0.101 0.000 1.601 191 M HN 0.340 nan 8.290 nan 0.000 0.440 192 D N 4.214 124.582 120.400 -0.054 0.000 2.441 192 D HA 0.469 5.101 4.640 -0.012 0.000 0.231 192 D C -1.365 174.918 176.300 -0.029 0.000 1.073 192 D CA -0.012 53.963 54.000 -0.042 0.000 0.850 192 D CB 1.390 42.177 40.800 -0.022 0.000 1.062 192 D HN 0.375 nan 8.370 nan 0.000 0.524 193 V N 3.899 123.800 119.914 -0.022 0.000 2.459 193 V HA 0.427 4.540 4.120 -0.012 0.000 0.295 193 V C -0.099 176.001 176.094 0.009 0.000 1.029 193 V CA -0.889 61.415 62.300 0.007 0.000 0.874 193 V CB 1.608 33.440 31.823 0.015 0.000 0.985 193 V HN 0.330 nan 8.190 nan 0.000 0.438 194 L N 5.436 126.690 121.223 0.053 0.000 2.282 194 L HA 0.616 4.949 4.340 -0.012 0.000 0.288 194 L C -0.410 176.623 176.870 0.270 0.000 1.033 194 L CA 0.106 55.009 54.840 0.105 0.000 0.807 194 L CB 1.368 43.449 42.059 0.036 0.000 1.209 194 L HN 0.597 nan 8.230 nan 0.000 0.423 195 L N 2.826 124.194 121.223 0.240 0.000 2.323 195 L HA 0.906 5.239 4.340 -0.012 0.000 0.265 195 L C -0.194 176.771 176.870 0.159 0.000 1.012 195 L CA 0.218 55.174 54.840 0.192 0.000 0.820 195 L CB 2.363 44.475 42.059 0.088 0.000 1.334 195 L HN 0.624 nan 8.230 nan 0.000 0.427 196 T N 0.837 115.392 114.554 0.002 0.000 2.711 196 T HA 0.512 4.855 4.350 -0.012 0.000 0.302 196 T C -2.212 172.535 174.700 0.079 0.000 1.373 196 T CA -0.380 61.701 62.100 -0.032 0.000 1.000 196 T CB 0.727 69.299 68.868 -0.493 0.000 1.483 196 T HN 0.874 nan 8.240 nan 0.000 0.499 197 H N 0.576 119.633 119.070 -0.023 0.000 3.151 197 H HA 0.302 4.850 4.556 -0.012 0.000 0.333 197 H C -2.625 172.691 175.328 -0.020 0.000 1.093 197 H CA -1.154 54.847 56.048 -0.079 0.000 1.342 197 H CB 2.322 31.968 29.762 -0.192 0.000 1.983 197 H HN 0.330 nan 8.280 nan 0.000 0.503 198 P HA -0.110 nan 4.420 nan 0.000 0.218 198 P C 0.801 178.239 177.300 0.230 0.000 1.146 198 P CA 1.078 64.238 63.100 0.100 0.000 0.813 198 P CB 0.418 32.113 31.700 -0.008 0.000 0.778 199 N N -1.614 117.373 118.700 0.478 0.000 2.515 199 N HA -0.018 4.714 4.740 -0.012 0.000 0.185 199 N C -0.217 175.392 175.510 0.165 0.000 1.109 199 N CA 0.380 53.533 53.050 0.173 0.000 0.903 199 N CB -0.361 38.085 38.487 -0.068 0.000 0.969 199 N HN 0.183 nan 8.380 nan 0.000 0.450 200 F N 1.322 121.285 119.950 0.020 0.000 2.500 200 F HA 0.356 4.878 4.527 -0.008 0.000 0.349 200 F C -0.282 175.532 175.800 0.025 0.000 1.127 200 F CA -0.917 57.081 58.000 -0.003 0.000 0.998 200 F CB 0.706 39.696 39.000 -0.017 0.000 1.237 200 F HN -0.207 nan 8.300 nan 0.000 0.439 201 T N 0.650 114.954 114.554 -0.417 0.000 2.908 201 T HA 0.287 4.630 4.350 -0.012 0.000 0.290 201 T C 0.994 175.392 174.700 -0.504 0.000 1.034 201 T CA -0.105 61.767 62.100 -0.381 0.000 1.010 201 T CB 1.483 70.259 68.868 -0.154 0.000 1.068 201 T HN 0.597 nan 8.240 nan 0.000 0.481 202 S N -0.092 115.392 115.700 -0.358 0.000 2.520 202 S HA -0.193 4.270 4.470 -0.012 0.000 0.249 202 S C 1.369 175.856 174.600 -0.189 0.000 0.983 202 S CA 1.533 59.571 58.200 -0.270 0.000 0.958 202 S CB -0.656 62.447 63.200 -0.162 0.000 0.750 202 S HN 0.844 nan 8.310 nan 0.000 0.527 203 E N 0.441 120.541 120.200 -0.166 0.000 2.127 203 E HA 0.040 4.382 4.350 -0.012 0.000 0.191 203 E C 2.011 178.558 176.600 -0.088 0.000 0.964 203 E CA 0.715 57.054 56.400 -0.101 0.000 0.832 203 E CB 0.056 29.715 29.700 -0.068 0.000 0.790 203 E HN 0.608 nan 8.360 nan 0.000 0.465 204 S N 0.510 116.145 115.700 -0.109 0.000 2.404 204 S HA -0.131 4.332 4.470 -0.012 0.000 0.216 204 S C 0.419 175.024 174.600 0.007 0.000 1.039 204 S CA 1.092 59.273 58.200 -0.032 0.000 1.062 204 S CB -0.283 62.934 63.200 0.028 0.000 1.046 204 S HN 0.291 nan 8.310 nan 0.000 0.415 205 S N 1.804 117.523 115.700 0.032 0.000 3.551 205 S HA -0.087 4.375 4.470 -0.012 0.000 0.547 205 S C -0.198 174.506 174.600 0.173 0.000 0.699 205 S CA 0.759 59.050 58.200 0.152 0.000 1.399 205 S CB -1.329 61.887 63.200 0.027 0.000 0.922 205 S HN 0.752 nan 8.310 nan 0.000 0.818 206 K N -0.362 120.184 120.400 0.244 0.000 2.252 206 K HA -0.024 4.288 4.320 -0.012 0.000 0.094 206 K C -0.996 175.622 176.600 0.029 0.000 1.456 206 K CA -0.391 55.955 56.287 0.097 0.000 0.461 206 K CB -1.169 31.366 32.500 0.059 0.000 2.785 206 K HN 0.541 nan 8.250 nan 0.000 0.568 207 Q N 1.171 120.939 119.800 -0.054 0.000 2.943 207 Q HA 0.232 4.565 4.340 -0.012 0.000 0.327 207 Q C -2.165 173.642 176.000 -0.322 0.000 0.937 207 Q CA -1.916 53.776 55.803 -0.186 0.000 0.914 207 Q CB 1.480 30.117 28.738 -0.169 0.000 1.339 207 Q HN 0.035 nan 8.270 nan 0.000 0.417 208 P HA -0.240 nan 4.420 nan 0.000 0.215 208 P C 1.029 177.980 177.300 -0.582 0.000 1.157 208 P CA 1.229 64.034 63.100 -0.491 0.000 0.874 208 P CB 0.281 31.736 31.700 -0.407 0.000 0.790 209 K N -0.239 119.965 120.400 -0.326 0.000 2.089 209 K HA -0.149 4.164 4.320 -0.012 0.000 0.210 209 K C 2.237 178.743 176.600 -0.157 0.000 1.048 209 K CA 1.195 57.367 56.287 -0.192 0.000 0.926 209 K CB -1.303 31.131 32.500 -0.110 0.000 0.714 209 K HN 0.280 nan 8.250 nan 0.000 0.448 210 L N 0.491 121.597 121.223 -0.195 0.000 2.079 210 L HA -0.210 4.123 4.340 -0.012 0.000 0.210 210 L C 2.525 179.389 176.870 -0.009 0.000 1.081 210 L CA 0.816 55.601 54.840 -0.091 0.000 0.752 210 L CB -0.399 41.532 42.059 -0.213 0.000 0.896 210 L HN 0.139 nan 8.230 nan 0.000 0.433 211 L N -1.459 119.672 121.223 -0.153 0.000 2.168 211 L HA -0.091 4.241 4.340 -0.012 0.000 0.203 211 L C 2.394 179.270 176.870 0.010 0.000 1.078 211 L CA 1.414 56.208 54.840 -0.076 0.000 0.780 211 L CB -0.502 41.514 42.059 -0.071 0.000 0.939 211 L HN 0.175 nan 8.230 nan 0.000 0.451 212 H N -0.829 118.196 119.070 -0.075 0.000 2.422 212 H HA -0.149 4.401 4.556 -0.009 0.000 0.298 212 H C 2.178 177.448 175.328 -0.097 0.000 1.098 212 H CA 1.125 57.120 56.048 -0.089 0.000 1.315 212 H CB -0.019 29.711 29.762 -0.054 0.000 1.382 212 H HN 0.320 nan 8.280 nan 0.000 0.523 213 R N 0.971 121.504 120.500 0.055 0.000 2.081 213 R HA -0.127 4.206 4.340 -0.012 0.000 0.235 213 R C 2.140 178.414 176.300 -0.043 0.000 1.131 213 R CA 1.285 57.396 56.100 0.019 0.000 0.960 213 R CB -0.141 30.190 30.300 0.051 0.000 0.856 213 R HN 0.137 nan 8.270 nan 0.000 0.436 214 V N 0.243 120.100 119.914 -0.096 0.000 2.343 214 V HA -0.226 3.886 4.120 -0.012 0.000 0.247 214 V C 2.406 178.392 176.094 -0.180 0.000 1.051 214 V CA 1.612 63.804 62.300 -0.180 0.000 1.036 214 V CB -0.288 31.372 31.823 -0.271 0.000 0.654 214 V HN 0.177 nan 8.190 nan 0.000 0.451 215 V N 0.191 119.967 119.914 -0.230 0.000 2.252 215 V HA -0.334 3.779 4.120 -0.012 0.000 0.249 215 V C 2.435 178.387 176.094 -0.236 0.000 1.056 215 V CA 2.408 64.477 62.300 -0.385 0.000 1.022 215 V CB -0.812 30.659 31.823 -0.586 0.000 0.641 215 V HN 0.639 nan 8.190 nan 0.000 0.445 216 E N -0.238 119.874 120.200 -0.147 0.000 2.049 216 E HA -0.358 3.985 4.350 -0.012 0.000 0.198 216 E C 2.264 178.825 176.600 -0.065 0.000 1.007 216 E CA 1.761 58.110 56.400 -0.085 0.000 0.809 216 E CB -0.277 29.397 29.700 -0.043 0.000 0.749 216 E HN 0.540 nan 8.360 nan 0.000 0.450 217 Q N 1.216 120.978 119.800 -0.065 0.000 2.030 217 Q HA -0.149 4.184 4.340 -0.012 0.000 0.204 217 Q C 2.118 178.092 176.000 -0.043 0.000 0.986 217 Q CA 1.515 57.288 55.803 -0.050 0.000 0.843 217 Q CB -0.388 28.314 28.738 -0.059 0.000 0.904 217 Q HN 0.320 nan 8.270 nan 0.000 0.420 218 L N 0.061 121.251 121.223 -0.055 0.000 2.261 218 L HA -0.233 4.099 4.340 -0.012 0.000 0.216 218 L C 2.465 179.357 176.870 0.037 0.000 1.114 218 L CA 1.411 56.259 54.840 0.014 0.000 0.777 218 L CB -0.499 41.593 42.059 0.054 0.000 0.910 218 L HN 0.381 nan 8.230 nan 0.000 0.440 219 Q N -0.363 119.427 119.800 -0.016 0.000 2.123 219 Q HA -0.147 4.186 4.340 -0.012 0.000 0.196 219 Q C 2.453 178.461 176.000 0.015 0.000 0.958 219 Q CA 1.240 57.044 55.803 0.002 0.000 0.841 219 Q CB -0.050 28.678 28.738 -0.016 0.000 0.915 219 Q HN 0.327 nan 8.270 nan 0.000 0.455 220 K N 1.129 121.530 120.400 0.001 0.000 2.280 220 K HA -0.071 4.242 4.320 -0.012 0.000 0.202 220 K C 1.744 178.352 176.600 0.014 0.000 1.047 220 K CA 1.251 57.541 56.287 0.005 0.000 0.942 220 K CB -0.835 31.663 32.500 -0.003 0.000 0.739 220 K HN 0.354 nan 8.250 nan 0.000 0.457 221 V N -2.133 117.793 119.914 0.021 0.000 3.633 221 V HA 0.419 4.532 4.120 -0.012 0.000 0.283 221 V C 0.924 177.052 176.094 0.056 0.000 1.305 221 V CA 0.641 62.955 62.300 0.024 0.000 1.153 221 V CB -1.262 30.561 31.823 -0.001 0.000 0.950 221 V HN 0.565 nan 8.190 nan 0.000 0.432 222 R N -2.924 117.616 120.500 0.068 0.000 3.840 222 R HA -0.243 4.090 4.340 -0.012 0.000 0.464 222 R C 0.857 177.229 176.300 0.121 0.000 0.986 222 R CA 1.343 57.489 56.100 0.078 0.000 1.305 222 R CB -2.706 27.628 30.300 0.056 0.000 1.950 222 R HN 0.573 nan 8.270 nan 0.000 0.526 223 F N 1.320 121.242 119.950 -0.047 0.000 2.147 223 F HA 0.256 4.776 4.527 -0.013 0.000 0.291 223 F C 1.164 176.932 175.800 -0.052 0.000 1.093 223 F CA 0.758 58.718 58.000 -0.067 0.000 1.263 223 F CB 0.267 39.221 39.000 -0.077 0.000 1.036 223 F HN -0.027 nan 8.300 nan 0.000 0.481 224 I N 1.077 121.623 120.570 -0.040 0.000 2.371 224 I HA 0.071 4.234 4.170 -0.012 0.000 0.290 224 I C 1.200 177.294 176.117 -0.038 0.000 1.028 224 I CA 0.286 61.497 61.300 -0.147 0.000 1.345 224 I CB 1.429 39.403 38.000 -0.044 0.000 1.407 224 I HN 0.204 nan 8.210 nan 0.000 0.501 225 T N -0.044 114.490 114.554 -0.033 0.000 3.014 225 T HA 0.304 4.647 4.350 -0.012 0.000 0.250 225 T C -0.024 174.761 174.700 0.141 0.000 1.060 225 T CA -0.026 62.116 62.100 0.070 0.000 1.040 225 T CB 0.019 68.958 68.868 0.119 0.000 0.971 225 T HN 0.543 nan 8.240 nan 0.000 0.497 226 D N -0.453 120.037 120.400 0.149 0.000 2.653 226 D HA 0.508 5.141 4.640 -0.012 0.000 0.258 226 D C -1.444 174.979 176.300 0.204 0.000 1.252 226 D CA -0.508 53.610 54.000 0.197 0.000 0.777 226 D CB 1.448 42.396 40.800 0.247 0.000 1.339 226 D HN -0.052 nan 8.370 nan 0.000 0.422 227 T N 0.751 115.425 114.554 0.201 0.000 2.848 227 T HA 0.367 4.710 4.350 -0.012 0.000 0.285 227 T C 0.866 175.566 174.700 -0.001 0.000 0.995 227 T CA -0.531 61.596 62.100 0.044 0.000 0.970 227 T CB 1.192 70.126 68.868 0.110 0.000 0.976 227 T HN 0.247 nan 8.240 nan 0.000 0.441 228 L N 1.849 122.924 121.223 -0.247 0.000 2.084 228 L HA 0.232 4.564 4.340 -0.012 0.000 0.202 228 L C 1.145 177.864 176.870 -0.252 0.000 1.074 228 L CA 0.367 55.031 54.840 -0.293 0.000 0.757 228 L CB -0.017 41.585 42.059 -0.761 0.000 0.918 228 L HN 0.714 nan 8.230 nan 0.000 0.444 229 S N -0.830 114.650 115.700 -0.367 0.000 2.537 229 S HA 0.464 4.927 4.470 -0.012 0.000 0.271 229 S C -0.960 173.481 174.600 -0.265 0.000 1.148 229 S CA -0.915 57.147 58.200 -0.229 0.000 0.868 229 S CB 2.348 65.486 63.200 -0.103 0.000 1.115 229 S HN 0.150 nan 8.310 nan 0.000 0.461 230 K N 1.796 122.130 120.400 -0.109 0.000 2.637 230 K HA 0.582 4.894 4.320 -0.012 0.000 0.248 230 K C 0.213 176.858 176.600 0.075 0.000 0.971 230 K CA -0.501 55.794 56.287 0.014 0.000 0.858 230 K CB 1.158 33.700 32.500 0.068 0.000 1.170 230 K HN 0.933 nan 8.250 nan 0.000 0.443 231 G N 1.992 110.871 108.800 0.132 0.000 2.532 231 G HA2 0.099 4.052 3.960 -0.012 0.000 0.291 231 G HA3 0.099 4.052 3.960 -0.012 0.000 0.291 231 G C 0.414 175.464 174.900 0.249 0.000 1.349 231 G CA -0.332 44.859 45.100 0.152 0.000 1.038 231 G HN 0.819 nan 8.290 nan 0.000 0.518 232 E N -2.433 117.850 120.200 0.138 0.000 2.250 232 E HA -0.049 4.294 4.350 -0.012 0.000 0.192 232 E C 1.649 178.246 176.600 -0.005 0.000 0.986 232 E CA 1.430 57.858 56.400 0.047 0.000 0.849 232 E CB -0.054 29.655 29.700 0.015 0.000 0.797 232 E HN 0.444 nan 8.360 nan 0.000 0.482 233 T N -2.006 112.581 114.554 0.056 0.000 3.040 233 T HA 0.248 4.591 4.350 -0.012 0.000 0.266 233 T C 0.166 174.917 174.700 0.086 0.000 1.005 233 T CA -0.491 61.639 62.100 0.050 0.000 0.906 233 T CB 0.280 69.202 68.868 0.090 0.000 1.082 233 T HN 0.039 nan 8.240 nan 0.000 0.531 234 K N 0.035 120.505 120.400 0.118 0.000 2.523 234 K HA 0.605 4.918 4.320 -0.012 0.000 0.257 234 K C -2.356 174.351 176.600 0.179 0.000 0.932 234 K CA -1.065 55.296 56.287 0.124 0.000 0.812 234 K CB 2.127 34.674 32.500 0.078 0.000 1.326 234 K HN 0.080 nan 8.250 nan 0.000 0.433 235 F N 4.441 124.397 119.950 0.010 0.000 2.556 235 F HA 0.579 5.098 4.527 -0.014 0.000 0.314 235 F C -1.518 174.262 175.800 -0.034 0.000 1.106 235 F CA -0.602 57.393 58.000 -0.009 0.000 0.911 235 F CB 1.707 40.704 39.000 -0.006 0.000 1.190 235 F HN 0.408 nan 8.300 nan 0.000 0.448 236 M N 5.873 124.936 119.600 -0.895 0.000 2.204 236 M HA 0.698 5.171 4.480 -0.012 0.000 0.293 236 M C -0.304 175.408 176.300 -0.979 0.000 0.994 236 M CA -0.492 54.409 55.300 -0.665 0.000 0.925 236 M CB 1.894 34.264 32.600 -0.383 0.000 1.577 236 M HN 0.793 nan 8.290 nan 0.000 0.439 237 G N 1.524 109.987 108.800 -0.562 0.000 2.650 237 G HA2 0.726 4.679 3.960 -0.012 0.000 0.310 237 G HA3 0.726 4.679 3.960 -0.012 0.000 0.310 237 G C -1.853 173.001 174.900 -0.077 0.000 1.270 237 G CA -0.556 44.364 45.100 -0.300 0.000 0.810 237 G HN 0.485 nan 8.290 nan 0.000 0.493 238 V N -0.154 119.772 119.914 0.021 0.000 2.667 238 V HA 0.678 4.791 4.120 -0.012 0.000 0.308 238 V C 0.350 176.365 176.094 -0.131 0.000 1.048 238 V CA -0.564 61.731 62.300 -0.008 0.000 0.928 238 V CB 0.678 32.514 31.823 0.022 0.000 1.004 238 V HN 1.388 nan 8.190 nan 0.000 0.444 239 C N 2.719 121.841 119.300 -0.297 0.000 3.171 239 C HA 0.933 5.386 4.460 -0.012 0.000 0.308 239 C C -0.914 173.731 174.990 -0.575 0.000 1.334 239 C CA -0.615 58.013 59.018 -0.650 0.000 1.473 239 C CB 1.471 28.407 27.740 -1.340 0.000 1.866 239 C HN 1.018 nan 8.230 nan 0.000 0.465 240 Q N 0.958 120.388 119.800 -0.615 0.000 2.320 240 Q HA 0.532 4.865 4.340 -0.012 0.000 0.272 240 Q C -1.733 174.204 176.000 -0.106 0.000 1.023 240 Q CA -0.558 55.016 55.803 -0.382 0.000 0.855 240 Q CB 1.832 30.245 28.738 -0.541 0.000 1.367 240 Q HN 0.918 nan 8.270 nan 0.000 0.406 241 L N 4.888 126.054 121.223 -0.096 0.000 2.456 241 L HA 0.318 4.651 4.340 -0.012 0.000 0.272 241 L C -1.879 175.006 176.870 0.024 0.000 1.189 241 L CA -1.570 53.211 54.840 -0.099 0.000 0.846 241 L CB 0.503 42.178 42.059 -0.640 0.000 1.111 241 L HN 0.557 nan 8.230 nan 0.000 0.475 242 P HA 0.089 nan 4.420 nan 0.000 0.267 242 P C -0.567 176.825 177.300 0.153 0.000 1.205 242 P CA -0.078 63.077 63.100 0.091 0.000 0.765 242 P CB 0.584 32.316 31.700 0.054 0.000 0.828 243 S N 1.579 117.368 115.700 0.147 0.000 2.554 243 S HA 0.508 4.971 4.470 -0.012 0.000 0.278 243 S C 1.223 175.876 174.600 0.087 0.000 1.242 243 S CA -0.115 58.172 58.200 0.144 0.000 1.051 243 S CB 0.226 63.482 63.200 0.094 0.000 0.986 243 S HN 0.439 nan 8.310 nan 0.000 0.502 244 E N 1.092 121.337 120.200 0.075 0.000 2.307 244 E HA 0.224 4.566 4.350 -0.012 0.000 0.195 244 E C 1.050 177.667 176.600 0.029 0.000 0.975 244 E CA 0.800 57.228 56.400 0.048 0.000 0.878 244 E CB -1.450 28.278 29.700 0.047 0.000 0.845 244 E HN 1.122 nan 8.360 nan 0.000 0.488 250 Y N 0.876 121.178 120.300 0.003 0.000 2.307 250 Y HA 0.421 4.964 4.550 -0.012 0.000 0.324 250 Y C -1.922 173.976 175.900 -0.003 0.000 1.238 250 Y CA -1.722 56.373 58.100 -0.008 0.000 1.280 250 Y CB 0.651 39.093 38.460 -0.031 0.000 1.248 250 Y HN 0.388 nan 8.280 nan 0.000 0.508 251 P HA 0.176 nan 4.420 nan 0.000 0.278 251 P C -1.140 176.216 177.300 0.094 0.000 1.258 251 P CA -0.442 62.756 63.100 0.164 0.000 0.811 251 P CB 0.649 32.430 31.700 0.134 0.000 1.063 252 H N 0.461 119.470 119.070 -0.101 0.000 2.629 252 H HA 0.468 5.017 4.556 -0.012 0.000 0.357 252 H C 0.415 175.711 175.328 -0.054 0.000 1.121 252 H CA 0.749 56.645 56.048 -0.252 0.000 1.406 252 H CB 0.427 29.700 29.762 -0.815 0.000 1.456 252 H HN 0.184 nan 8.280 nan 0.000 0.579 253 R N 0.736 121.263 120.500 0.045 0.000 2.867 253 R HA 0.454 4.787 4.340 -0.012 0.000 0.268 253 R C -0.627 175.685 176.300 0.019 0.000 1.014 253 R CA -1.015 55.138 56.100 0.088 0.000 0.946 253 R CB 1.162 31.436 30.300 -0.043 0.000 1.208 253 R HN 0.467 nan 8.270 nan 0.000 0.477 254 R N 1.477 121.889 120.500 -0.148 0.000 2.234 254 R HA 0.398 4.731 4.340 -0.012 0.000 0.324 254 R C -0.399 175.793 176.300 -0.179 0.000 1.054 254 R CA -0.234 55.694 56.100 -0.286 0.000 0.912 254 R CB 0.352 30.357 30.300 -0.491 0.000 1.030 254 R HN 0.622 nan 8.270 nan 0.000 0.455 255 I N 2.396 122.883 120.570 -0.137 0.000 2.582 255 I HA 0.340 4.503 4.170 -0.012 0.000 0.292 255 I C -1.326 174.775 176.117 -0.027 0.000 1.066 255 I CA -0.695 60.562 61.300 -0.071 0.000 1.053 255 I CB 2.321 40.293 38.000 -0.045 0.000 1.241 255 I HN 0.406 nan 8.210 nan 0.000 0.421 256 D N 8.149 128.544 120.400 -0.009 0.000 2.780 256 D HA 0.560 5.193 4.640 -0.012 0.000 0.242 256 D C -0.802 175.525 176.300 0.047 0.000 1.135 256 D CA 0.032 54.038 54.000 0.011 0.000 0.859 256 D CB 2.672 43.444 40.800 -0.048 0.000 1.530 256 D HN 0.363 nan 8.370 nan 0.000 0.493 257 I N 1.375 122.015 120.570 0.118 0.000 2.478 257 I HA 0.428 4.590 4.170 -0.012 0.000 0.287 257 I C -0.241 175.924 176.117 0.080 0.000 1.042 257 I CA -0.800 60.554 61.300 0.090 0.000 1.067 257 I CB 1.825 39.889 38.000 0.106 0.000 1.233 257 I HN -0.050 nan 8.210 nan 0.000 0.431 258 R N 4.815 125.332 120.500 0.029 0.000 2.494 258 R HA 0.619 4.952 4.340 -0.012 0.000 0.305 258 R C -1.180 175.167 176.300 0.077 0.000 0.959 258 R CA -0.921 55.200 56.100 0.035 0.000 0.864 258 R CB 2.615 32.888 30.300 -0.044 0.000 1.159 258 R HN 0.414 nan 8.270 nan 0.000 0.446 259 L N 4.444 125.717 121.223 0.084 0.000 2.264 259 L HA 0.441 4.774 4.340 -0.012 0.000 0.289 259 L C -1.066 175.948 176.870 0.240 0.000 1.044 259 L CA -0.234 54.659 54.840 0.089 0.000 0.807 259 L CB 0.751 42.755 42.059 -0.092 0.000 1.192 259 L HN 0.486 nan 8.230 nan 0.000 0.425 260 I N 6.511 127.302 120.570 0.369 0.000 2.646 260 I HA 0.522 4.684 4.170 -0.012 0.000 0.299 260 I C -2.241 174.194 176.117 0.529 0.000 1.036 260 I CA -2.616 58.954 61.300 0.451 0.000 1.074 260 I CB 1.561 39.803 38.000 0.403 0.000 1.258 260 I HN 0.411 nan 8.210 nan 0.000 0.430 261 P HA 0.143 nan 4.420 nan 0.000 0.271 261 P C 0.612 177.964 177.300 0.086 0.000 1.218 261 P CA -0.292 62.757 63.100 -0.084 0.000 0.780 261 P CB 1.095 32.523 31.700 -0.453 0.000 0.901 262 K N 2.520 122.942 120.400 0.037 0.000 2.103 262 K HA -0.197 4.116 4.320 -0.012 0.000 0.207 262 K C 1.175 177.834 176.600 0.099 0.000 1.048 262 K CA 1.922 58.242 56.287 0.056 0.000 0.930 262 K CB -0.318 32.199 32.500 0.028 0.000 0.716 262 K HN 0.470 nan 8.250 nan 0.000 0.444 263 D N -0.239 120.197 120.400 0.060 0.000 2.371 263 D HA -0.160 4.473 4.640 -0.012 0.000 0.221 263 D C 0.781 177.165 176.300 0.141 0.000 0.986 263 D CA 0.856 54.913 54.000 0.096 0.000 0.899 263 D CB 0.115 40.941 40.800 0.043 0.000 0.902 263 D HN 0.492 nan 8.370 nan 0.000 0.530 264 Q N -1.488 118.407 119.800 0.159 0.000 2.140 264 Q HA 0.038 4.371 4.340 -0.012 0.000 0.227 264 Q C 0.927 177.056 176.000 0.214 0.000 0.798 264 Q CA -0.467 55.454 55.803 0.197 0.000 0.987 264 Q CB 0.112 28.979 28.738 0.215 0.000 1.161 264 Q HN 0.111 nan 8.270 nan 0.000 0.480 265 Y N 1.171 121.485 120.300 0.023 0.000 2.040 265 Y HA -0.364 4.177 4.550 -0.014 0.000 0.275 265 Y C 1.594 177.411 175.900 -0.138 0.000 1.171 265 Y CA 1.958 59.998 58.100 -0.101 0.000 1.123 265 Y CB -0.419 37.845 38.460 -0.327 0.000 0.963 265 Y HN 0.083 nan 8.280 nan 0.000 0.493 266 Y N -1.416 118.975 120.300 0.152 0.000 2.193 266 Y HA -0.292 4.251 4.550 -0.012 0.000 0.285 266 Y C 2.871 178.825 175.900 0.089 0.000 1.166 266 Y CA 1.461 59.613 58.100 0.086 0.000 1.181 266 Y CB -1.306 37.263 38.460 0.182 0.000 0.976 266 Y HN 0.208 nan 8.280 nan 0.000 0.520 267 C N -0.571 118.856 119.300 0.212 0.000 2.440 267 C HA -0.058 4.395 4.460 -0.012 0.000 0.278 267 C C 3.012 178.084 174.990 0.136 0.000 1.295 267 C CA 1.055 60.168 59.018 0.159 0.000 1.738 267 C CB -1.477 26.332 27.740 0.116 0.000 1.987 267 C HN 0.750 nan 8.230 nan 0.000 0.492 268 G N 0.382 109.250 108.800 0.114 0.000 2.404 268 G HA2 -0.132 3.821 3.960 -0.012 0.000 0.215 268 G HA3 -0.132 3.821 3.960 -0.012 0.000 0.215 268 G C 1.708 176.781 174.900 0.288 0.000 1.174 268 G CA 1.168 46.408 45.100 0.232 0.000 0.780 268 G HN 0.361 nan 8.290 nan 0.000 0.537 269 V N 0.807 120.716 119.914 -0.009 0.000 2.287 269 V HA -0.180 3.933 4.120 -0.012 0.000 0.248 269 V C 2.732 178.929 176.094 0.172 0.000 1.053 269 V CA 1.822 64.133 62.300 0.018 0.000 1.027 269 V CB -0.515 31.250 31.823 -0.098 0.000 0.646 269 V HN 0.359 nan 8.190 nan 0.000 0.447 270 L N -0.618 120.728 121.223 0.204 0.000 1.989 270 L HA -0.241 4.092 4.340 -0.012 0.000 0.211 270 L C 2.298 179.269 176.870 0.169 0.000 1.071 270 L CA 2.399 57.376 54.840 0.228 0.000 0.749 270 L CB -0.927 41.279 42.059 0.246 0.000 0.890 270 L HN 0.457 nan 8.230 nan 0.000 0.431 271 Y N -0.325 119.981 120.300 0.009 0.000 2.053 271 Y HA -0.329 4.216 4.550 -0.009 0.000 0.277 271 Y C 2.141 177.894 175.900 -0.245 0.000 1.159 271 Y CA 2.306 60.296 58.100 -0.183 0.000 1.125 271 Y CB -0.688 37.530 38.460 -0.404 0.000 0.969 271 Y HN 0.233 nan 8.280 nan 0.000 0.492 272 F N -0.889 119.073 119.950 0.020 0.000 2.604 272 F HA -0.088 4.431 4.527 -0.014 0.000 0.298 272 F C 2.297 178.054 175.800 -0.073 0.000 1.131 272 F CA 1.331 59.288 58.000 -0.072 0.000 1.457 272 F CB -0.652 38.377 39.000 0.049 0.000 1.095 272 F HN -0.031 nan 8.300 nan 0.000 0.574 273 T N -0.673 113.940 114.554 0.100 0.000 2.942 273 T HA 0.230 4.573 4.350 -0.012 0.000 0.265 273 T C 1.378 176.076 174.700 -0.003 0.000 1.062 273 T CA 0.950 63.091 62.100 0.068 0.000 1.139 273 T CB -0.697 68.216 68.868 0.075 0.000 0.883 273 T HN 0.509 nan 8.240 nan 0.000 0.468 274 G N 1.451 110.218 108.800 -0.054 0.000 2.698 274 G HA2 -0.218 3.735 3.960 -0.012 0.000 0.233 274 G HA3 -0.218 3.735 3.960 -0.012 0.000 0.233 274 G C 0.225 175.143 174.900 0.031 0.000 1.352 274 G CA -0.312 44.766 45.100 -0.037 0.000 0.879 274 G HN 0.879 nan 8.290 nan 0.000 0.567 275 S N -0.710 115.021 115.700 0.051 0.000 2.640 275 S HA 0.416 4.878 4.470 -0.012 0.000 0.262 275 S C 1.140 175.772 174.600 0.055 0.000 1.232 275 S CA 0.634 58.858 58.200 0.039 0.000 0.988 275 S CB 0.965 64.189 63.200 0.039 0.000 1.034 275 S HN 0.652 nan 8.310 nan 0.000 0.569 276 D N 0.745 121.144 120.400 -0.001 0.000 2.104 276 D HA -0.129 4.504 4.640 -0.012 0.000 0.194 276 D C 2.136 178.447 176.300 0.018 0.000 0.994 276 D CA 1.652 55.639 54.000 -0.023 0.000 0.830 276 D CB -0.250 40.534 40.800 -0.027 0.000 0.959 276 D HN 0.612 nan 8.370 nan 0.000 0.452 277 I N -0.122 120.478 120.570 0.051 0.000 2.163 277 I HA -0.231 3.932 4.170 -0.012 0.000 0.243 277 I C 2.408 178.571 176.117 0.077 0.000 1.085 277 I CA 1.156 62.491 61.300 0.059 0.000 1.347 277 I CB -1.769 36.271 38.000 0.067 0.000 1.044 277 I HN -0.113 nan 8.210 nan 0.000 0.408 278 F N 2.993 122.944 119.950 0.002 0.000 2.043 278 F HA -0.274 4.245 4.527 -0.013 0.000 0.297 278 F C 2.279 178.105 175.800 0.044 0.000 1.121 278 F CA 2.373 60.389 58.000 0.026 0.000 1.199 278 F CB -0.963 38.040 39.000 0.006 0.000 0.968 278 F HN 0.154 nan 8.300 nan 0.000 0.478 279 N N -0.020 118.654 118.700 -0.045 0.000 2.061 279 N HA -0.261 4.472 4.740 -0.012 0.000 0.193 279 N C 2.046 177.451 175.510 -0.176 0.000 1.030 279 N CA 2.501 55.460 53.050 -0.152 0.000 0.856 279 N CB -0.478 37.975 38.487 -0.056 0.000 1.023 279 N HN 0.422 nan 8.380 nan 0.000 0.424 280 K N 1.281 121.624 120.400 -0.096 0.000 1.987 280 K HA -0.165 4.148 4.320 -0.012 0.000 0.216 280 K C 1.747 178.294 176.600 -0.087 0.000 1.051 280 K CA 2.139 58.387 56.287 -0.066 0.000 0.942 280 K CB -1.633 30.852 32.500 -0.025 0.000 0.722 280 K HN 0.411 nan 8.250 nan 0.000 0.444 281 N N -0.228 118.425 118.700 -0.079 0.000 2.272 281 N HA -0.116 4.617 4.740 -0.012 0.000 0.185 281 N C 1.930 177.404 175.510 -0.060 0.000 1.014 281 N CA 1.666 54.703 53.050 -0.021 0.000 0.870 281 N CB -0.149 38.377 38.487 0.066 0.000 0.975 281 N HN 0.620 nan 8.380 nan 0.000 0.433 282 M N 0.718 120.164 119.600 -0.257 0.000 2.160 282 M HA 0.021 4.493 4.480 -0.012 0.000 0.264 282 M C 1.659 177.782 176.300 -0.296 0.000 1.073 282 M CA 1.144 56.234 55.300 -0.350 0.000 1.142 282 M CB 0.239 32.521 32.600 -0.530 0.000 1.358 282 M HN -0.049 nan 8.290 nan 0.000 0.422 283 R N 1.033 121.407 120.500 -0.210 0.000 2.096 283 R HA -0.055 4.278 4.340 -0.012 0.000 0.235 283 R C 2.287 178.508 176.300 -0.131 0.000 1.127 283 R CA 1.586 57.597 56.100 -0.148 0.000 0.968 283 R CB -1.609 28.635 30.300 -0.094 0.000 0.861 283 R HN 0.569 nan 8.270 nan 0.000 0.440 284 A N 1.204 123.961 122.820 -0.105 0.000 1.865 284 A HA -0.264 4.049 4.320 -0.012 0.000 0.217 284 A C 2.164 179.689 177.584 -0.098 0.000 1.191 284 A CA 1.998 53.990 52.037 -0.074 0.000 0.623 284 A CB -0.929 18.054 19.000 -0.029 0.000 0.826 284 A HN 0.508 nan 8.150 nan 0.000 0.444 285 H N 0.026 118.939 119.070 -0.260 0.000 2.319 285 H HA -0.042 4.506 4.556 -0.012 0.000 0.299 285 H C 2.121 177.253 175.328 -0.327 0.000 1.092 285 H CA 2.266 58.097 56.048 -0.362 0.000 1.302 285 H CB -0.371 28.938 29.762 -0.755 0.000 1.373 285 H HN 0.390 nan 8.280 nan 0.000 0.497 286 A N 0.524 123.115 122.820 -0.383 0.000 1.986 286 A HA -0.161 4.151 4.320 -0.012 0.000 0.220 286 A C 2.383 179.882 177.584 -0.142 0.000 1.171 286 A CA 1.694 53.569 52.037 -0.270 0.000 0.640 286 A CB -0.896 18.004 19.000 -0.167 0.000 0.811 286 A HN 0.481 nan 8.150 nan 0.000 0.451 287 L N -0.171 120.960 121.223 -0.153 0.000 2.005 287 L HA -0.087 4.246 4.340 -0.012 0.000 0.207 287 L C 2.042 178.827 176.870 -0.142 0.000 1.072 287 L CA 2.392 57.164 54.840 -0.112 0.000 0.744 287 L CB -0.957 41.046 42.059 -0.094 0.000 0.895 287 L HN 0.358 nan 8.230 nan 0.000 0.433 288 E N -0.173 119.912 120.200 -0.190 0.000 2.331 288 E HA -0.169 4.174 4.350 -0.012 0.000 0.199 288 E C 1.788 178.267 176.600 -0.202 0.000 1.008 288 E CA 0.961 57.252 56.400 -0.182 0.000 0.843 288 E CB -0.167 29.415 29.700 -0.197 0.000 0.761 288 E HN 0.439 nan 8.360 nan 0.000 0.507 289 K N -1.081 119.178 120.400 -0.235 0.000 2.358 289 K HA 0.205 4.518 4.320 -0.012 0.000 0.197 289 K C 0.436 177.015 176.600 -0.036 0.000 1.025 289 K CA 0.512 56.728 56.287 -0.118 0.000 1.104 289 K CB 0.901 33.315 32.500 -0.145 0.000 0.855 289 K HN 0.181 nan 8.250 nan 0.000 0.531 290 G N 1.664 110.386 108.800 -0.129 0.000 2.203 290 G HA2 -0.226 3.727 3.960 -0.012 0.000 0.231 290 G HA3 -0.226 3.727 3.960 -0.012 0.000 0.231 290 G C -0.428 174.143 174.900 -0.548 0.000 1.058 290 G CA -0.404 44.507 45.100 -0.315 0.000 0.781 290 G HN 0.174 nan 8.290 nan 0.000 0.496 291 F N -1.159 118.704 119.950 -0.145 0.000 2.631 291 F HA 0.748 5.267 4.527 -0.014 0.000 0.308 291 F C 0.142 175.862 175.800 -0.133 0.000 1.097 291 F CA -0.440 57.477 58.000 -0.138 0.000 0.952 291 F CB 2.433 41.343 39.000 -0.150 0.000 1.307 291 F HN 0.104 nan 8.300 nan 0.000 0.450 292 T N 3.601 118.219 114.554 0.107 0.000 2.840 292 T HA 0.747 5.089 4.350 -0.012 0.000 0.287 292 T C -1.008 173.706 174.700 0.022 0.000 0.991 292 T CA -0.331 61.784 62.100 0.025 0.000 0.964 292 T CB 0.297 69.160 68.868 -0.009 0.000 0.954 292 T HN 0.445 nan 8.240 nan 0.000 0.438 293 I N 6.038 126.599 120.570 -0.015 0.000 2.493 293 I HA 0.532 4.694 4.170 -0.012 0.000 0.298 293 I C 0.370 176.460 176.117 -0.045 0.000 0.998 293 I CA -0.984 60.297 61.300 -0.031 0.000 1.137 293 I CB 1.905 39.867 38.000 -0.063 0.000 1.310 293 I HN 0.779 nan 8.210 nan 0.000 0.445 294 N N 3.636 122.301 118.700 -0.058 0.000 3.157 294 N HA 0.220 4.952 4.740 -0.012 0.000 0.291 294 N C -0.113 175.228 175.510 -0.281 0.000 1.515 294 N CA -0.704 52.258 53.050 -0.148 0.000 0.807 294 N CB 1.090 39.518 38.487 -0.098 0.000 1.672 294 N HN 0.528 nan 8.380 nan 0.000 0.592 295 E N -0.314 119.479 120.200 -0.679 0.000 2.526 295 E HA -0.113 4.230 4.350 -0.012 0.000 0.198 295 E C -0.129 176.110 176.600 -0.602 0.000 1.091 295 E CA 1.006 56.909 56.400 -0.828 0.000 0.880 295 E CB -0.469 28.340 29.700 -1.484 0.000 0.873 295 E HN 0.696 nan 8.360 nan 0.000 0.527 296 Y N 0.310 120.572 120.300 -0.063 0.000 2.550 296 Y HA 0.167 4.716 4.550 -0.002 0.000 0.275 296 Y C 1.090 177.000 175.900 0.017 0.000 1.148 296 Y CA 0.382 58.482 58.100 -0.000 0.000 1.200 296 Y CB 0.689 39.143 38.460 -0.011 0.000 1.299 296 Y HN 0.099 nan 8.280 nan 0.000 0.509 297 T N -1.496 113.156 114.554 0.163 0.000 2.762 297 T HA 0.588 4.930 4.350 -0.012 0.000 0.301 297 T C -1.377 173.353 174.700 0.049 0.000 1.299 297 T CA -0.679 61.484 62.100 0.104 0.000 1.005 297 T CB 2.128 71.049 68.868 0.087 0.000 1.377 297 T HN 0.082 nan 8.240 nan 0.000 0.504 298 I N 0.216 120.799 120.570 0.022 0.000 2.436 298 I HA 0.731 4.894 4.170 -0.012 0.000 0.289 298 I C -1.009 175.097 176.117 -0.018 0.000 1.010 298 I CA -0.914 60.371 61.300 -0.025 0.000 1.098 298 I CB 1.315 39.249 38.000 -0.110 0.000 1.266 298 I HN 0.660 nan 8.210 nan 0.000 0.434 299 R N 7.334 127.867 120.500 0.055 0.000 2.725 299 R HA 0.560 4.892 4.340 -0.012 0.000 0.277 299 R C -2.785 173.592 176.300 0.129 0.000 0.987 299 R CA -1.724 54.414 56.100 0.063 0.000 0.901 299 R CB 2.319 32.625 30.300 0.011 0.000 1.207 299 R HN 0.358 nan 8.270 nan 0.000 0.463 300 P HA 0.131 nan 4.420 nan 0.000 0.279 300 P C -0.471 176.666 177.300 -0.273 0.000 1.239 300 P CA -0.439 62.441 63.100 -0.366 0.000 0.789 300 P CB 0.806 32.307 31.700 -0.331 0.000 0.933 301 L N 1.899 122.910 121.223 -0.354 0.000 2.656 301 L HA 0.665 4.997 4.340 -0.012 0.000 0.149 301 L C 1.670 178.434 176.870 -0.176 0.000 1.500 301 L CA 1.289 56.001 54.840 -0.214 0.000 2.484 301 L CB -1.067 40.881 42.059 -0.185 0.000 2.776 301 L HN 0.783 nan 8.230 nan 0.000 0.674 302 G N -3.274 105.440 108.800 -0.144 0.000 2.333 302 G HA2 0.439 4.392 3.960 -0.012 0.000 0.288 302 G HA3 0.439 4.392 3.960 -0.012 0.000 0.288 302 G C -1.432 173.416 174.900 -0.088 0.000 1.286 302 G CA -0.419 44.614 45.100 -0.112 0.000 0.865 302 G HN 0.611 nan 8.290 nan 0.000 0.506 303 V N -0.565 119.307 119.914 -0.070 0.000 2.637 303 V HA 0.658 4.771 4.120 -0.012 0.000 0.296 303 V C 1.872 177.936 176.094 -0.049 0.000 1.046 303 V CA 2.706 64.973 62.300 -0.055 0.000 1.066 303 V CB -0.194 31.602 31.823 -0.046 0.000 0.968 303 V HN 2.998 nan 8.190 nan 0.000 0.483 304 T N 1.611 116.138 114.554 -0.044 0.000 9.545 304 T HA 0.048 4.390 4.350 -0.012 0.000 0.344 304 T C 2.309 176.983 174.700 -0.042 0.000 1.908 304 T CA 2.972 65.049 62.100 -0.039 0.000 3.011 304 T CB -1.630 67.218 68.868 -0.034 0.000 2.298 304 T HN 2.994 nan 8.240 nan 0.000 0.992 305 G N -0.689 108.080 108.800 -0.052 0.000 3.079 305 G HA2 0.274 4.227 3.960 -0.012 0.000 0.214 305 G HA3 0.274 4.227 3.960 -0.012 0.000 0.214 305 G C 1.743 176.610 174.900 -0.055 0.000 1.335 305 G CA 1.686 46.752 45.100 -0.057 0.000 0.822 305 G HN 2.280 nan 8.290 nan 0.000 0.545 306 V N 1.454 121.342 119.914 -0.043 0.000 2.516 306 V HA 0.539 4.651 4.120 -0.012 0.000 0.240 306 V C 0.931 176.999 176.094 -0.043 0.000 1.084 306 V CA 1.884 64.161 62.300 -0.039 0.000 1.254 306 V CB -1.013 30.791 31.823 -0.030 0.000 1.224 306 V HN 2.093 nan 8.190 nan 0.000 0.480 307 A N 3.262 126.051 122.820 -0.052 0.000 2.479 307 A HA 1.083 5.396 4.320 -0.012 0.000 0.296 307 A C 0.249 177.801 177.584 -0.053 0.000 1.121 307 A CA -0.152 51.850 52.037 -0.058 0.000 0.743 307 A CB 2.027 20.981 19.000 -0.076 0.000 1.323 307 A HN 2.204 nan 8.150 nan 0.000 0.415 308 G N -1.098 107.672 108.800 -0.051 0.000 2.489 308 G HA2 0.584 4.536 3.960 -0.012 0.000 0.305 308 G HA3 0.584 4.536 3.960 -0.012 0.000 0.305 308 G C -1.000 173.878 174.900 -0.037 0.000 1.311 308 G CA 0.306 45.382 45.100 -0.040 0.000 0.813 308 G HN 1.258 nan 8.290 nan 0.000 0.480 309 E N -0.082 120.103 120.200 -0.025 0.000 7.465 309 E HA -0.037 4.306 4.350 -0.012 0.000 0.193 309 E C -2.852 173.740 176.600 -0.014 0.000 0.900 309 E CA -0.605 55.783 56.400 -0.019 0.000 1.687 309 E CB 0.025 29.714 29.700 -0.019 0.000 0.893 309 E HN 0.463 nan 8.360 nan 0.000 0.267 310 P HA -0.044 nan 4.420 nan 0.000 0.260 310 P C -0.279 177.015 177.300 -0.011 0.000 1.172 310 P CA -0.117 62.981 63.100 -0.004 0.000 0.760 310 P CB 0.400 32.109 31.700 0.014 0.000 0.773 311 L N 6.770 127.957 121.223 -0.060 0.000 2.395 311 L HA 0.361 4.694 4.340 -0.012 0.000 0.269 311 L C -1.764 175.127 176.870 0.035 0.000 1.133 311 L CA -1.991 52.794 54.840 -0.092 0.000 0.812 311 L CB -0.656 41.114 42.059 -0.482 0.000 1.125 311 L HN 0.316 nan 8.230 nan 0.000 0.452 312 P HA 0.163 nan 4.420 nan 0.000 0.271 312 P C -0.986 176.465 177.300 0.251 0.000 1.220 312 P CA -0.142 63.055 63.100 0.162 0.000 0.768 312 P CB 0.648 32.433 31.700 0.142 0.000 0.848 313 V N 3.822 123.876 119.914 0.232 0.000 2.380 313 V HA 0.153 4.265 4.120 -0.012 0.000 0.286 313 V C 0.414 176.668 176.094 0.267 0.000 1.015 313 V CA -0.143 62.319 62.300 0.270 0.000 0.834 313 V CB 1.441 33.441 31.823 0.296 0.000 1.009 313 V HN 0.509 nan 8.190 nan 0.000 0.428 314 D N 2.326 122.815 120.400 0.148 0.000 2.360 314 D HA 0.125 4.758 4.640 -0.012 0.000 0.210 314 D C 0.845 177.035 176.300 -0.183 0.000 1.047 314 D CA 0.680 54.748 54.000 0.114 0.000 0.854 314 D CB 1.151 41.993 40.800 0.069 0.000 0.936 314 D HN 0.671 nan 8.370 nan 0.000 0.514 315 S N -1.253 114.210 115.700 -0.396 0.000 2.636 315 S HA 0.245 4.708 4.470 -0.012 0.000 0.268 315 S C 0.472 174.821 174.600 -0.417 0.000 1.159 315 S CA -0.771 56.865 58.200 -0.941 0.000 0.815 315 S CB 1.925 64.841 63.200 -0.473 0.000 1.130 315 S HN -0.185 nan 8.310 nan 0.000 0.471 316 E N 0.177 120.244 120.200 -0.222 0.000 2.204 316 E HA -0.151 4.192 4.350 -0.012 0.000 0.194 316 E C 1.532 178.376 176.600 0.406 0.000 0.989 316 E CA 1.203 57.765 56.400 0.269 0.000 0.824 316 E CB -0.214 29.775 29.700 0.482 0.000 0.756 316 E HN 0.555 nan 8.360 nan 0.000 0.477 317 Q N 0.880 120.759 119.800 0.131 0.000 2.096 317 Q HA -0.193 4.140 4.340 -0.012 0.000 0.204 317 Q C 1.643 177.736 176.000 0.155 0.000 0.982 317 Q CA 1.454 57.306 55.803 0.082 0.000 0.850 317 Q CB -0.162 28.416 28.738 -0.266 0.000 0.901 317 Q HN 0.224 nan 8.270 nan 0.000 0.422 318 D N 0.151 120.571 120.400 0.033 0.000 2.103 318 D HA -0.168 4.465 4.640 -0.012 0.000 0.190 318 D C 1.848 178.160 176.300 0.020 0.000 0.997 318 D CA 1.188 55.147 54.000 -0.068 0.000 0.833 318 D CB -0.331 40.447 40.800 -0.037 0.000 0.961 318 D HN 0.266 nan 8.370 nan 0.000 0.447 319 I N 0.020 120.718 120.570 0.213 0.000 2.248 319 I HA -0.291 3.871 4.170 -0.012 0.000 0.248 319 I C 2.120 178.312 176.117 0.125 0.000 1.107 319 I CA 0.950 62.367 61.300 0.196 0.000 1.373 319 I CB -0.338 37.723 38.000 0.102 0.000 1.055 319 I HN -0.085 nan 8.210 nan 0.000 0.418 320 F N 0.738 120.800 119.950 0.186 0.000 2.259 320 F HA -0.156 4.364 4.527 -0.012 0.000 0.298 320 F C 2.272 178.154 175.800 0.135 0.000 1.088 320 F CA 1.161 59.302 58.000 0.236 0.000 1.358 320 F CB -0.583 38.623 39.000 0.344 0.000 1.040 320 F HN 0.061 nan 8.300 nan 0.000 0.505 321 D N -0.580 119.936 120.400 0.193 0.000 2.097 321 D HA -0.210 4.423 4.640 -0.012 0.000 0.195 321 D C 2.184 178.460 176.300 -0.040 0.000 0.989 321 D CA 1.474 55.487 54.000 0.022 0.000 0.827 321 D CB -0.648 40.056 40.800 -0.160 0.000 0.966 321 D HN 0.204 nan 8.370 nan 0.000 0.456 322 Y N 1.256 121.504 120.300 -0.087 0.000 2.102 322 Y HA -0.175 4.368 4.550 -0.012 0.000 0.280 322 Y C 2.316 178.009 175.900 -0.344 0.000 1.178 322 Y CA 0.953 58.867 58.100 -0.311 0.000 1.146 322 Y CB -0.672 37.433 38.460 -0.592 0.000 0.968 322 Y HN 0.129 nan 8.280 nan 0.000 0.504 323 I N 0.023 120.545 120.570 -0.080 0.000 3.810 323 I HA 0.079 4.242 4.170 -0.012 0.000 0.322 323 I C 0.153 176.338 176.117 0.114 0.000 1.288 323 I CA 0.188 61.445 61.300 -0.072 0.000 1.143 323 I CB -0.869 37.023 38.000 -0.180 0.000 1.012 323 I HN 0.349 nan 8.210 nan 0.000 0.423 324 Q N -0.268 119.629 119.800 0.162 0.000 2.447 324 Q HA -0.220 4.112 4.340 -0.012 0.000 0.348 324 Q C -1.649 174.582 176.000 0.385 0.000 1.421 324 Q CA 0.713 56.655 55.803 0.232 0.000 0.978 324 Q CB -2.481 26.362 28.738 0.175 0.000 1.191 324 Q HN 0.652 nan 8.270 nan 0.000 0.371 325 W N 0.068 121.500 121.300 0.220 0.000 2.736 325 W HA 0.639 5.292 4.660 -0.012 0.000 0.335 325 W C 0.500 177.146 176.519 0.213 0.000 1.059 325 W CA -0.462 56.998 57.345 0.191 0.000 1.226 325 W CB 1.196 30.793 29.460 0.227 0.000 1.416 325 W HN 0.537 nan 8.180 nan 0.000 0.505 326 R N 2.574 123.200 120.500 0.210 0.000 2.640 326 R HA 0.016 4.348 4.340 -0.012 0.000 0.270 326 R C -0.524 175.773 176.300 -0.004 0.000 1.024 326 R CA -0.014 56.127 56.100 0.069 0.000 1.085 326 R CB -0.775 29.494 30.300 -0.051 0.000 0.963 326 R HN 0.524 nan 8.270 nan 0.000 0.426 327 Y N 1.109 121.266 120.300 -0.238 0.000 2.550 327 Y HA 0.281 4.823 4.550 -0.013 0.000 0.343 327 Y C 0.595 176.101 175.900 -0.657 0.000 1.245 327 Y CA 0.494 58.195 58.100 -0.664 0.000 1.462 327 Y CB 0.746 38.931 38.460 -0.459 0.000 1.340 327 Y HN 0.730 nan 8.280 nan 0.000 0.604 328 R N 4.248 123.617 120.500 -1.887 0.000 2.502 328 R HA 0.217 4.550 4.340 -0.012 0.000 0.300 328 R C -1.051 174.560 176.300 -1.148 0.000 0.984 328 R CA -0.763 54.712 56.100 -1.041 0.000 0.882 328 R CB 1.331 31.279 30.300 -0.586 0.000 1.180 328 R HN 0.750 nan 8.270 nan 0.000 0.444 329 E N 3.931 123.749 120.200 -0.636 0.000 2.392 329 E HA 0.002 4.345 4.350 -0.012 0.000 0.264 329 E C -1.560 174.839 176.600 -0.336 0.000 1.024 329 E CA -1.608 54.588 56.400 -0.340 0.000 0.903 329 E CB 0.778 30.390 29.700 -0.148 0.000 0.963 329 E HN 0.291 nan 8.360 nan 0.000 0.432 330 P HA -0.320 nan 4.420 nan 0.000 0.218 330 P C 1.110 178.269 177.300 -0.236 0.000 1.152 330 P CA 1.725 64.688 63.100 -0.228 0.000 0.857 330 P CB 0.038 31.664 31.700 -0.124 0.000 0.787 331 K N -0.366 119.915 120.400 -0.198 0.000 2.209 331 K HA -0.148 4.164 4.320 -0.012 0.000 0.204 331 K C 0.832 177.314 176.600 -0.197 0.000 1.048 331 K CA 1.682 57.862 56.287 -0.178 0.000 0.940 331 K CB -0.675 31.738 32.500 -0.145 0.000 0.729 331 K HN 0.106 nan 8.250 nan 0.000 0.451 332 D N 1.257 121.510 120.400 -0.245 0.000 2.328 332 D HA 0.008 4.641 4.640 -0.012 0.000 0.226 332 D C 0.639 176.751 176.300 -0.314 0.000 1.066 332 D CA 0.223 54.075 54.000 -0.248 0.000 0.861 332 D CB 0.167 40.823 40.800 -0.240 0.000 0.912 332 D HN 0.311 nan 8.370 nan 0.000 0.521 333 R N 0.557 120.803 120.500 -0.424 0.000 2.404 333 R HA 0.118 4.450 4.340 -0.012 0.000 0.236 333 R C 1.435 177.564 176.300 -0.284 0.000 1.044 333 R CA -0.080 55.639 56.100 -0.636 0.000 1.133 333 R CB -0.022 29.702 30.300 -0.960 0.000 1.142 333 R HN -0.020 nan 8.270 nan 0.000 0.512 334 S N 0.989 116.601 115.700 -0.147 0.000 2.402 334 S HA -0.157 4.306 4.470 -0.012 0.000 0.229 334 S C 0.824 175.444 174.600 0.033 0.000 1.021 334 S CA 1.193 59.362 58.200 -0.051 0.000 0.974 334 S CB -0.102 63.069 63.200 -0.048 0.000 0.800 334 S HN 0.628 nan 8.310 nan 0.000 0.484 335 E N 0.000 120.250 120.200 0.083 0.000 2.725 335 E HA 0.000 4.343 4.350 -0.012 0.000 0.291 335 E CA 0.000 56.504 56.400 0.174 0.000 0.976 335 E CB 0.000 29.751 29.700 0.085 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440