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 2etb_1_A DATA FIRST_RESID 75 DATA SEQUENCE FDRDRLFSVV SRGVPEELTG LLEYLRWNSK YLTDSAYTEG STGKTCLMKA DATA SEQUENCE VLNLQDGVNA CIMPLLQIDK DSGNPKPLVN AQCTDEFYQG HSALHIAIEK DATA SEQUENCE RSLQCVKLLV ENGADVHLRA CGRFFQKHQG TCFYFGELPL SLAACTKQWD DATA SEQUENCE VVTYLLENPH QPASLEATDS LGNTVLHALV MIADNSPENS ALVIHMYDGL DATA SEQUENCE LQMGARLCPT VQLEEISNHQ GLTPLKLAAK EGKIEIFRHI LQREFSGAAA DATA SEQUENCE HH 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 75 F HA 0.000 nan 4.527 nan 0.000 0.279 75 F C 0.000 175.664 175.800 -0.226 0.000 0.967 75 F CA 0.000 57.701 58.000 -0.499 0.000 1.383 75 F CB 0.000 38.783 39.000 -0.362 0.000 1.145 76 D N 2.242 122.663 120.400 0.034 0.000 2.411 76 D HA 0.207 4.845 4.640 -0.003 0.000 0.251 76 D C 1.299 177.772 176.300 0.288 0.000 1.201 76 D CA -0.548 53.513 54.000 0.102 0.000 0.996 76 D CB 0.763 41.544 40.800 -0.031 0.000 1.101 76 D HN 0.480 nan 8.370 nan 0.000 0.504 77 R N -0.364 120.235 120.500 0.165 0.000 2.091 77 R HA -0.173 4.165 4.340 -0.003 0.000 0.238 77 R C 0.951 177.342 176.300 0.151 0.000 1.136 77 R CA 1.593 57.833 56.100 0.232 0.000 0.959 77 R CB -0.255 30.022 30.300 -0.039 0.000 0.856 77 R HN 0.495 nan 8.270 nan 0.000 0.437 78 D N -0.031 120.390 120.400 0.035 0.000 2.104 78 D HA -0.209 4.429 4.640 -0.003 0.000 0.194 78 D C 1.927 178.295 176.300 0.112 0.000 0.994 78 D CA 1.190 55.211 54.000 0.036 0.000 0.830 78 D CB -0.258 40.536 40.800 -0.011 0.000 0.959 78 D HN 0.273 nan 8.370 nan 0.000 0.452 79 R N 0.172 120.720 120.500 0.080 0.000 2.080 79 R HA -0.157 4.182 4.340 -0.003 0.000 0.236 79 R C 2.358 178.776 176.300 0.196 0.000 1.137 79 R CA 1.011 57.130 56.100 0.030 0.000 0.943 79 R CB -0.541 29.644 30.300 -0.191 0.000 0.846 79 R HN 0.120 nan 8.270 nan 0.000 0.431 80 L N 0.376 121.840 121.223 0.402 0.000 1.990 80 L HA -0.170 4.168 4.340 -0.003 0.000 0.213 80 L C 1.987 179.082 176.870 0.375 0.000 1.072 80 L CA 1.846 56.983 54.840 0.495 0.000 0.755 80 L CB -0.753 41.616 42.059 0.517 0.000 0.889 80 L HN 0.145 nan 8.230 nan 0.000 0.432 81 F N -0.670 119.363 119.950 0.139 0.000 2.171 81 F HA -0.162 4.364 4.527 -0.002 0.000 0.300 81 F C 2.968 178.810 175.800 0.070 0.000 1.090 81 F CA 1.457 59.514 58.000 0.094 0.000 1.293 81 F CB -1.215 37.839 39.000 0.089 0.000 1.013 81 F HN 0.222 nan 8.300 nan 0.000 0.486 82 S N -0.169 115.677 115.700 0.243 0.000 2.353 82 S HA -0.157 4.311 4.470 -0.003 0.000 0.222 82 S C 2.310 176.967 174.600 0.095 0.000 1.035 82 S CA 1.580 59.859 58.200 0.133 0.000 1.025 82 S CB -0.637 62.618 63.200 0.091 0.000 0.902 82 S HN 0.082 nan 8.310 nan 0.000 0.440 83 V N 2.388 122.370 119.914 0.113 0.000 2.255 83 V HA -0.179 3.939 4.120 -0.003 0.000 0.247 83 V C 2.631 178.757 176.094 0.054 0.000 1.051 83 V CA 2.014 64.371 62.300 0.095 0.000 1.018 83 V CB -1.033 30.888 31.823 0.163 0.000 0.641 83 V HN 0.685 nan 8.190 nan 0.000 0.445 84 V N -0.248 119.685 119.914 0.033 0.000 2.515 84 V HA -0.138 3.980 4.120 -0.003 0.000 0.250 84 V C 2.478 178.550 176.094 -0.036 0.000 1.058 84 V CA 2.133 64.415 62.300 -0.031 0.000 1.064 84 V CB -0.896 30.863 31.823 -0.108 0.000 0.675 84 V HN 0.654 nan 8.190 nan 0.000 0.461 85 S N 0.675 116.367 115.700 -0.013 0.000 2.402 85 S HA -0.114 4.355 4.470 -0.003 0.000 0.229 85 S C 2.143 176.746 174.600 0.006 0.000 1.021 85 S CA 1.287 59.486 58.200 -0.003 0.000 0.974 85 S CB -0.595 62.623 63.200 0.029 0.000 0.800 85 S HN 0.644 nan 8.310 nan 0.000 0.484 86 R N 0.646 121.154 120.500 0.014 0.000 2.246 86 R HA 0.233 4.571 4.340 -0.003 0.000 0.199 86 R C 1.383 177.687 176.300 0.006 0.000 0.984 86 R CA 0.481 56.589 56.100 0.013 0.000 1.015 86 R CB -0.281 30.031 30.300 0.020 0.000 0.930 86 R HN 0.611 nan 8.270 nan 0.000 0.475 87 G N 0.943 109.744 108.800 0.001 0.000 2.182 87 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.248 87 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.248 87 G C -0.211 174.689 174.900 -0.000 0.000 1.042 87 G CA -0.029 45.067 45.100 -0.006 0.000 0.775 87 G HN 0.146 nan 8.290 nan 0.000 0.501 88 V N 1.668 121.589 119.914 0.011 0.000 2.277 88 V HA 0.291 4.409 4.120 -0.003 0.000 0.269 88 V C -0.237 175.871 176.094 0.023 0.000 1.036 88 V CA -0.683 61.627 62.300 0.016 0.000 0.821 88 V CB 1.472 33.308 31.823 0.021 0.000 1.052 88 V HN 0.207 nan 8.190 nan 0.000 0.462 89 P HA -0.093 nan 4.420 nan 0.000 0.221 89 P C 1.027 178.344 177.300 0.029 0.000 1.150 89 P CA 0.873 63.980 63.100 0.013 0.000 0.800 89 P CB 0.672 32.371 31.700 -0.002 0.000 0.787 90 E N 0.733 120.951 120.200 0.030 0.000 2.209 90 E HA -0.163 4.185 4.350 -0.003 0.000 0.196 90 E C 1.793 178.433 176.600 0.066 0.000 0.993 90 E CA 1.008 57.431 56.400 0.039 0.000 0.819 90 E CB -0.797 28.921 29.700 0.030 0.000 0.745 90 E HN 0.486 nan 8.360 nan 0.000 0.477 91 E N -0.122 120.124 120.200 0.077 0.000 2.511 91 E HA -0.028 4.320 4.350 -0.003 0.000 0.196 91 E C 1.230 177.974 176.600 0.241 0.000 1.066 91 E CA 0.116 56.587 56.400 0.118 0.000 0.871 91 E CB 0.027 29.778 29.700 0.086 0.000 0.863 91 E HN 0.301 nan 8.360 nan 0.000 0.520 92 L N 0.729 122.059 121.223 0.178 0.000 2.554 92 L HA 0.014 4.352 4.340 -0.003 0.000 0.226 92 L C 0.791 177.730 176.870 0.115 0.000 1.137 92 L CA 0.108 55.029 54.840 0.135 0.000 0.863 92 L CB -0.184 41.870 42.059 -0.008 0.000 0.985 92 L HN -0.076 nan 8.230 nan 0.000 0.451 93 T N 0.710 115.357 114.554 0.154 0.000 2.866 93 T HA 0.210 4.558 4.350 -0.003 0.000 0.293 93 T C 1.224 176.053 174.700 0.216 0.000 1.005 93 T CA 1.089 63.268 62.100 0.133 0.000 1.162 93 T CB 0.731 69.664 68.868 0.108 0.000 0.968 93 T HN 0.606 nan 8.240 nan 0.000 0.530 94 G N 2.043 110.937 108.800 0.157 0.000 2.213 94 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.236 94 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.236 94 G C 0.766 175.781 174.900 0.192 0.000 0.991 94 G CA 0.285 45.518 45.100 0.222 0.000 0.629 94 G HN 0.672 nan 8.290 nan 0.000 0.517 95 L N 0.607 121.778 121.223 -0.087 0.000 2.027 95 L HA 0.299 4.637 4.340 -0.003 0.000 0.206 95 L C 2.545 179.353 176.870 -0.104 0.000 1.074 95 L CA 2.849 57.424 54.840 -0.443 0.000 0.745 95 L CB -0.696 40.802 42.059 -0.935 0.000 0.898 95 L HN 0.415 nan 8.230 nan 0.000 0.433 96 L N -0.133 121.048 121.223 -0.071 0.000 1.989 96 L HA -0.219 4.119 4.340 -0.003 0.000 0.211 96 L C 2.370 179.259 176.870 0.031 0.000 1.071 96 L CA 1.915 56.740 54.840 -0.026 0.000 0.749 96 L CB -0.955 41.086 42.059 -0.031 0.000 0.890 96 L HN 0.343 nan 8.230 nan 0.000 0.431 97 E N -1.378 118.874 120.200 0.086 0.000 2.085 97 E HA -0.288 4.060 4.350 -0.003 0.000 0.194 97 E C 2.057 178.819 176.600 0.271 0.000 0.994 97 E CA 1.921 58.410 56.400 0.148 0.000 0.801 97 E CB -0.681 29.160 29.700 0.236 0.000 0.743 97 E HN 0.650 nan 8.360 nan 0.000 0.453 98 Y N 1.030 121.451 120.300 0.201 0.000 2.081 98 Y HA -0.276 4.272 4.550 -0.003 0.000 0.280 98 Y C 1.841 177.851 175.900 0.183 0.000 1.163 98 Y CA 1.705 59.945 58.100 0.234 0.000 1.135 98 Y CB -0.190 38.418 38.460 0.247 0.000 0.970 98 Y HN -0.015 nan 8.280 nan 0.000 0.498 99 L N -0.396 120.889 121.223 0.103 0.000 2.012 99 L HA -0.267 4.072 4.340 -0.003 0.000 0.210 99 L C 2.747 179.560 176.870 -0.096 0.000 1.073 99 L CA 1.388 56.225 54.840 -0.004 0.000 0.748 99 L CB -0.608 41.468 42.059 0.028 0.000 0.891 99 L HN 0.167 nan 8.230 nan 0.000 0.431 100 R N -0.557 119.896 120.500 -0.079 0.000 2.066 100 R HA -0.162 4.177 4.340 -0.003 0.000 0.232 100 R C 2.075 178.265 176.300 -0.183 0.000 1.131 100 R CA 1.605 57.611 56.100 -0.157 0.000 0.955 100 R CB -0.752 29.419 30.300 -0.215 0.000 0.851 100 R HN 0.437 nan 8.270 nan 0.000 0.432 101 W N 1.302 122.535 121.300 -0.112 0.000 2.342 101 W HA -0.106 4.553 4.660 -0.003 0.000 0.297 101 W C 1.468 177.886 176.519 -0.169 0.000 1.213 101 W CA 0.614 57.887 57.345 -0.120 0.000 1.251 101 W CB -0.059 29.340 29.460 -0.102 0.000 1.136 101 W HN 0.127 nan 8.180 nan 0.000 0.526 102 N N -0.298 118.380 118.700 -0.036 0.000 2.214 102 N HA -0.013 4.725 4.740 -0.003 0.000 0.214 102 N C 0.180 175.604 175.510 -0.144 0.000 1.132 102 N CA 1.027 53.994 53.050 -0.137 0.000 0.856 102 N CB 0.220 38.491 38.487 -0.360 0.000 1.020 102 N HN -0.102 nan 8.380 nan 0.000 0.509 103 S N 0.344 115.951 115.700 -0.155 0.000 3.447 103 S HA -0.225 4.243 4.470 -0.003 0.000 0.371 103 S C -0.083 174.291 174.600 -0.375 0.000 0.951 103 S CA 0.943 58.998 58.200 -0.242 0.000 1.269 103 S CB -1.801 61.303 63.200 -0.161 0.000 0.919 103 S HN 0.375 nan 8.310 nan 0.000 0.516 104 K N 0.305 120.485 120.400 -0.368 0.000 2.281 104 K HA 0.764 5.083 4.320 -0.003 0.000 0.242 104 K C -0.647 175.725 176.600 -0.380 0.000 0.971 104 K CA -0.767 55.351 56.287 -0.282 0.000 0.834 104 K CB 1.360 33.895 32.500 0.059 0.000 1.181 104 K HN 0.370 nan 8.250 nan 0.000 0.435 105 Y N 0.360 120.755 120.300 0.158 0.000 2.570 105 Y HA 0.249 4.797 4.550 -0.003 0.000 0.345 105 Y C 1.001 176.987 175.900 0.144 0.000 1.014 105 Y CA -1.102 57.057 58.100 0.100 0.000 1.063 105 Y CB 1.430 39.932 38.460 0.070 0.000 1.272 105 Y HN 0.298 nan 8.280 nan 0.000 0.477 106 L N 0.402 121.731 121.223 0.178 0.000 2.465 106 L HA -0.094 4.244 4.340 -0.003 0.000 0.224 106 L C 1.820 178.802 176.870 0.185 0.000 1.145 106 L CA 1.447 56.304 54.840 0.028 0.000 0.834 106 L CB -0.466 41.534 42.059 -0.098 0.000 0.944 106 L HN 0.816 nan 8.230 nan 0.000 0.451 107 T N -5.229 109.450 114.554 0.209 0.000 3.100 107 T HA 0.040 4.388 4.350 -0.003 0.000 0.253 107 T C 0.621 175.457 174.700 0.228 0.000 1.118 107 T CA -0.401 61.813 62.100 0.189 0.000 1.058 107 T CB -0.274 68.665 68.868 0.119 0.000 0.953 107 T HN 0.037 nan 8.240 nan 0.000 0.515 108 D N 2.701 123.279 120.400 0.296 0.000 2.419 108 D HA 0.103 4.742 4.640 -0.003 0.000 0.236 108 D C 1.560 177.978 176.300 0.197 0.000 1.165 108 D CA 0.408 54.554 54.000 0.243 0.000 0.882 108 D CB 1.231 42.180 40.800 0.248 0.000 1.201 108 D HN 0.347 nan 8.370 nan 0.000 0.443 109 S N 1.063 116.840 115.700 0.128 0.000 2.400 109 S HA -0.234 4.234 4.470 -0.003 0.000 0.232 109 S C 1.833 176.463 174.600 0.049 0.000 1.025 109 S CA 1.092 59.347 58.200 0.091 0.000 0.993 109 S CB -0.287 62.950 63.200 0.062 0.000 0.808 109 S HN 0.522 nan 8.310 nan 0.000 0.478 110 A N -0.049 122.771 122.820 -0.000 0.000 2.070 110 A HA 0.070 4.388 4.320 -0.003 0.000 0.220 110 A C 1.601 179.070 177.584 -0.193 0.000 1.159 110 A CA 1.094 53.048 52.037 -0.139 0.000 0.656 110 A CB -0.734 18.118 19.000 -0.246 0.000 0.800 110 A HN 0.674 nan 8.150 nan 0.000 0.453 111 Y N 0.059 120.422 120.300 0.104 0.000 2.507 111 Y HA 0.182 4.730 4.550 -0.002 0.000 0.254 111 Y C 1.240 177.253 175.900 0.187 0.000 1.171 111 Y CA 0.145 58.335 58.100 0.151 0.000 1.238 111 Y CB 0.134 38.714 38.460 0.199 0.000 1.148 111 Y HN 0.325 nan 8.280 nan 0.000 0.525 112 T N -2.872 111.820 114.554 0.230 0.000 2.942 112 T HA 0.436 4.784 4.350 -0.003 0.000 0.289 112 T C -0.321 174.417 174.700 0.063 0.000 1.044 112 T CA -1.016 61.215 62.100 0.219 0.000 1.023 112 T CB 1.861 70.856 68.868 0.211 0.000 1.123 112 T HN 0.069 nan 8.240 nan 0.000 0.512 113 E N 0.755 121.006 120.200 0.084 0.000 2.217 113 E HA 0.293 4.641 4.350 -0.003 0.000 0.279 113 E C 1.425 178.065 176.600 0.066 0.000 1.068 113 E CA -0.332 56.085 56.400 0.029 0.000 0.882 113 E CB 0.715 30.456 29.700 0.070 0.000 1.039 113 E HN 0.886 nan 8.360 nan 0.000 0.418 114 G N 3.081 111.901 108.800 0.033 0.000 2.556 114 G HA2 -0.399 3.559 3.960 -0.003 0.000 0.220 114 G HA3 -0.399 3.559 3.960 -0.003 0.000 0.220 114 G C 1.612 176.551 174.900 0.064 0.000 1.156 114 G CA 1.370 46.497 45.100 0.044 0.000 0.766 114 G HN 0.582 nan 8.290 nan 0.000 0.583 115 S N -0.352 115.387 115.700 0.066 0.000 2.428 115 S HA -0.037 4.431 4.470 -0.003 0.000 0.230 115 S C 2.005 176.673 174.600 0.113 0.000 1.014 115 S CA 1.921 60.165 58.200 0.074 0.000 0.957 115 S CB -0.279 62.957 63.200 0.060 0.000 0.784 115 S HN 0.607 nan 8.310 nan 0.000 0.499 116 T N -4.267 110.376 114.554 0.148 0.000 2.969 116 T HA 0.544 4.892 4.350 -0.003 0.000 0.258 116 T C 1.490 176.314 174.700 0.206 0.000 0.962 116 T CA 0.466 62.692 62.100 0.211 0.000 0.903 116 T CB 0.057 69.091 68.868 0.275 0.000 1.177 116 T HN 1.139 nan 8.240 nan 0.000 0.511 117 G N 2.416 111.320 108.800 0.173 0.000 2.153 117 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.252 117 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.252 117 G C -0.036 174.986 174.900 0.204 0.000 0.994 117 G CA 0.404 45.609 45.100 0.174 0.000 0.698 117 G HN 0.881 nan 8.290 nan 0.000 0.521 118 K N 1.295 121.832 120.400 0.228 0.000 2.451 118 K HA 0.359 4.677 4.320 -0.003 0.000 0.280 118 K C 1.137 177.941 176.600 0.341 0.000 1.020 118 K CA 0.688 57.129 56.287 0.257 0.000 1.008 118 K CB 0.133 32.796 32.500 0.271 0.000 0.917 118 K HN 0.421 nan 8.250 nan 0.000 0.478 119 T N 0.370 115.066 114.554 0.237 0.000 2.923 119 T HA 0.151 4.499 4.350 -0.003 0.000 0.281 119 T C 1.745 176.406 174.700 -0.064 0.000 0.995 119 T CA -0.444 61.786 62.100 0.216 0.000 0.985 119 T CB 0.999 69.935 68.868 0.114 0.000 1.114 119 T HN 0.847 nan 8.240 nan 0.000 0.548 120 C N 0.728 119.928 119.300 -0.167 0.000 2.422 120 C HA 0.019 4.477 4.460 -0.003 0.000 0.279 120 C C 2.460 177.246 174.990 -0.338 0.000 1.305 120 C CA 0.528 59.213 59.018 -0.556 0.000 1.757 120 C CB -2.059 25.534 27.740 -0.246 0.000 1.962 120 C HN 0.810 nan 8.230 nan 0.000 0.499 121 L N 1.168 122.288 121.223 -0.171 0.000 2.017 121 L HA -0.018 4.320 4.340 -0.003 0.000 0.208 121 L C 2.690 179.488 176.870 -0.121 0.000 1.073 121 L CA 2.061 56.825 54.840 -0.126 0.000 0.745 121 L CB -0.738 41.273 42.059 -0.079 0.000 0.894 121 L HN 0.307 nan 8.230 nan 0.000 0.432 122 M N -0.828 118.715 119.600 -0.095 0.000 2.080 122 M HA -0.248 4.230 4.480 -0.003 0.000 0.260 122 M C 2.279 178.523 176.300 -0.094 0.000 1.068 122 M CA 1.938 57.201 55.300 -0.062 0.000 1.109 122 M CB -0.401 32.202 32.600 0.006 0.000 1.342 122 M HN 0.100 nan 8.290 nan 0.000 0.405 123 K N 0.796 121.077 120.400 -0.198 0.000 2.074 123 K HA -0.127 4.191 4.320 -0.003 0.000 0.209 123 K C 1.812 178.314 176.600 -0.164 0.000 1.048 123 K CA 1.923 58.069 56.287 -0.234 0.000 0.926 123 K CB -0.529 31.612 32.500 -0.600 0.000 0.713 123 K HN 0.313 nan 8.250 nan 0.000 0.444 124 A N -0.217 122.498 122.820 -0.176 0.000 1.877 124 A HA -0.105 4.213 4.320 -0.003 0.000 0.216 124 A C 2.292 179.828 177.584 -0.079 0.000 1.186 124 A CA 1.901 53.868 52.037 -0.117 0.000 0.620 124 A CB -0.699 18.230 19.000 -0.117 0.000 0.822 124 A HN 0.124 nan 8.150 nan 0.000 0.443 125 V N -0.058 119.810 119.914 -0.077 0.000 2.548 125 V HA -0.173 3.945 4.120 -0.003 0.000 0.249 125 V C 2.399 178.470 176.094 -0.037 0.000 1.055 125 V CA 1.500 63.765 62.300 -0.059 0.000 1.065 125 V CB -0.730 31.055 31.823 -0.064 0.000 0.681 125 V HN 0.533 nan 8.190 nan 0.000 0.462 126 L N 0.180 121.384 121.223 -0.031 0.000 2.265 126 L HA -0.062 4.276 4.340 -0.003 0.000 0.215 126 L C 1.391 178.255 176.870 -0.009 0.000 1.117 126 L CA 1.152 55.987 54.840 -0.008 0.000 0.782 126 L CB -0.307 41.754 42.059 0.004 0.000 0.914 126 L HN 0.409 nan 8.230 nan 0.000 0.441 127 N N 0.154 118.840 118.700 -0.023 0.000 2.458 127 N HA 0.240 4.978 4.740 -0.003 0.000 0.274 127 N C -0.229 175.269 175.510 -0.021 0.000 1.242 127 N CA -0.089 52.950 53.050 -0.018 0.000 0.904 127 N CB 0.680 39.156 38.487 -0.019 0.000 1.206 127 N HN 0.216 nan 8.380 nan 0.000 0.510 128 L N 0.993 122.202 121.223 -0.023 0.000 2.483 128 L HA 0.081 4.419 4.340 -0.003 0.000 0.276 128 L C 0.668 177.528 176.870 -0.017 0.000 1.213 128 L CA 0.491 55.316 54.840 -0.025 0.000 0.843 128 L CB 0.424 42.465 42.059 -0.029 0.000 1.107 128 L HN -0.035 nan 8.230 nan 0.000 0.487 129 Q N 2.610 122.399 119.800 -0.018 0.000 2.292 129 Q HA 0.148 4.487 4.340 -0.003 0.000 0.270 129 Q C -0.947 175.044 176.000 -0.016 0.000 1.024 129 Q CA -0.545 55.250 55.803 -0.014 0.000 0.768 129 Q CB 2.059 30.790 28.738 -0.011 0.000 1.250 129 Q HN 0.597 nan 8.270 nan 0.000 0.447 130 D N 1.971 122.363 120.400 -0.014 0.000 2.751 130 D HA -0.219 4.419 4.640 -0.003 0.000 0.233 130 D C 0.810 177.096 176.300 -0.024 0.000 1.149 130 D CA 1.618 55.608 54.000 -0.016 0.000 0.682 130 D CB -0.924 39.867 40.800 -0.014 0.000 1.068 130 D HN 1.122 nan 8.370 nan 0.000 0.429 131 G N -1.980 106.804 108.800 -0.026 0.000 2.179 131 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.260 131 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.260 131 G C 0.413 175.286 174.900 -0.045 0.000 0.977 131 G CA 1.104 46.182 45.100 -0.037 0.000 0.641 131 G HN 1.335 nan 8.290 nan 0.000 0.533 132 V N -3.131 116.760 119.914 -0.038 0.000 3.102 132 V HA 0.933 5.051 4.120 -0.003 0.000 0.312 132 V C -0.689 175.383 176.094 -0.037 0.000 1.135 132 V CA -0.935 61.340 62.300 -0.042 0.000 1.022 132 V CB 2.353 34.152 31.823 -0.040 0.000 1.056 132 V HN 0.660 nan 8.190 nan 0.000 0.436 133 N N 1.431 120.106 118.700 -0.041 0.000 2.572 133 N HA 0.476 5.214 4.740 -0.003 0.000 0.287 133 N C 0.309 175.795 175.510 -0.040 0.000 1.136 133 N CA 0.233 53.260 53.050 -0.038 0.000 0.900 133 N CB 2.059 40.520 38.487 -0.043 0.000 1.484 133 N HN 1.171 nan 8.380 nan 0.000 0.526 134 A N 2.080 124.881 122.820 -0.031 0.000 2.225 134 A HA -0.046 4.272 4.320 -0.003 0.000 0.215 134 A C 1.771 179.336 177.584 -0.031 0.000 1.164 134 A CA 0.911 52.930 52.037 -0.029 0.000 0.710 134 A CB -0.475 18.513 19.000 -0.020 0.000 0.780 134 A HN 0.757 nan 8.150 nan 0.000 0.473 135 C N -1.057 118.223 119.300 -0.034 0.000 2.514 135 C HA 0.152 4.610 4.460 -0.003 0.000 0.271 135 C C 2.370 177.327 174.990 -0.055 0.000 1.399 135 C CA 0.148 59.142 59.018 -0.040 0.000 1.765 135 C CB -1.298 26.419 27.740 -0.038 0.000 1.893 135 C HN 0.671 nan 8.230 nan 0.000 0.531 136 I N 0.435 120.970 120.570 -0.059 0.000 2.142 136 I HA -0.259 3.909 4.170 -0.003 0.000 0.240 136 I C 2.657 178.733 176.117 -0.067 0.000 1.078 136 I CA 1.598 62.857 61.300 -0.068 0.000 1.343 136 I CB -0.431 37.526 38.000 -0.071 0.000 1.046 136 I HN 0.222 nan 8.210 nan 0.000 0.405 137 M N 1.104 120.667 119.600 -0.061 0.000 2.086 137 M HA -0.079 4.399 4.480 -0.003 0.000 0.261 137 M C -0.750 175.516 176.300 -0.057 0.000 1.067 137 M CA 2.170 57.435 55.300 -0.059 0.000 1.116 137 M CB -1.462 31.106 32.600 -0.054 0.000 1.348 137 M HN -0.078 nan 8.290 nan 0.000 0.407 138 P HA -0.157 nan 4.420 nan 0.000 0.216 138 P C 1.859 179.118 177.300 -0.068 0.000 1.153 138 P CA 1.379 64.448 63.100 -0.053 0.000 0.858 138 P CB -0.237 31.436 31.700 -0.044 0.000 0.789 139 L N -1.419 119.758 121.223 -0.076 0.000 2.012 139 L HA -0.204 4.134 4.340 -0.003 0.000 0.210 139 L C 2.479 179.301 176.870 -0.081 0.000 1.073 139 L CA 1.555 56.341 54.840 -0.091 0.000 0.748 139 L CB -0.974 41.027 42.059 -0.096 0.000 0.891 139 L HN -0.018 nan 8.230 nan 0.000 0.431 140 L N -0.854 120.325 121.223 -0.073 0.000 2.042 140 L HA -0.269 4.069 4.340 -0.003 0.000 0.210 140 L C 2.649 179.482 176.870 -0.062 0.000 1.076 140 L CA 1.239 56.038 54.840 -0.067 0.000 0.749 140 L CB -0.481 41.537 42.059 -0.069 0.000 0.893 140 L HN 0.313 nan 8.230 nan 0.000 0.432 141 Q N 0.614 120.379 119.800 -0.059 0.000 2.046 141 Q HA -0.149 4.189 4.340 -0.003 0.000 0.200 141 Q C 2.088 178.057 176.000 -0.051 0.000 0.975 141 Q CA 1.664 57.436 55.803 -0.052 0.000 0.836 141 Q CB -0.218 28.492 28.738 -0.047 0.000 0.896 141 Q HN 0.454 nan 8.270 nan 0.000 0.428 142 I N 0.485 121.018 120.570 -0.061 0.000 2.264 142 I HA -0.262 3.906 4.170 -0.003 0.000 0.248 142 I C 1.859 177.946 176.117 -0.050 0.000 1.111 142 I CA 1.576 62.837 61.300 -0.065 0.000 1.382 142 I CB -0.290 37.649 38.000 -0.101 0.000 1.060 142 I HN 0.321 nan 8.210 nan 0.000 0.418 143 D N 0.920 121.288 120.400 -0.054 0.000 2.097 143 D HA -0.233 4.405 4.640 -0.003 0.000 0.195 143 D C 2.207 178.486 176.300 -0.035 0.000 0.989 143 D CA 1.398 55.376 54.000 -0.038 0.000 0.827 143 D CB 0.022 40.792 40.800 -0.050 0.000 0.966 143 D HN 0.078 nan 8.370 nan 0.000 0.456 144 K N -0.052 120.321 120.400 -0.045 0.000 2.009 144 K HA -0.167 4.152 4.320 -0.003 0.000 0.210 144 K C 1.405 177.986 176.600 -0.031 0.000 1.049 144 K CA 1.738 57.998 56.287 -0.044 0.000 0.929 144 K CB -0.023 32.450 32.500 -0.045 0.000 0.714 144 K HN 0.130 nan 8.250 nan 0.000 0.440 145 D N -0.049 120.335 120.400 -0.027 0.000 2.264 145 D HA -0.105 4.533 4.640 -0.003 0.000 0.208 145 D C 1.840 178.138 176.300 -0.003 0.000 0.966 145 D CA 1.248 55.235 54.000 -0.022 0.000 0.864 145 D CB -0.063 40.720 40.800 -0.029 0.000 0.933 145 D HN 0.318 nan 8.370 nan 0.000 0.499 146 S N -0.338 115.375 115.700 0.022 0.000 2.515 146 S HA 0.076 4.544 4.470 -0.003 0.000 0.231 146 S C 1.734 176.439 174.600 0.176 0.000 0.987 146 S CA 0.938 59.193 58.200 0.092 0.000 0.936 146 S CB -0.202 63.084 63.200 0.143 0.000 0.766 146 S HN 0.297 nan 8.310 nan 0.000 0.528 147 G N 1.477 110.319 108.800 0.071 0.000 2.176 147 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.252 147 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.252 147 G C -0.160 174.677 174.900 -0.105 0.000 1.024 147 G CA 0.045 45.165 45.100 0.033 0.000 0.755 147 G HN 0.693 nan 8.290 nan 0.000 0.507 148 N N 1.048 119.596 118.700 -0.253 0.000 2.438 148 N HA 0.251 4.989 4.740 -0.003 0.000 0.267 148 N C -0.005 175.236 175.510 -0.449 0.000 1.222 148 N CA -1.303 51.311 53.050 -0.726 0.000 0.930 148 N CB 1.104 39.325 38.487 -0.444 0.000 1.083 148 N HN 0.197 nan 8.380 nan 0.000 0.476 149 P HA -0.037 nan 4.420 nan 0.000 0.229 149 P C -0.720 176.479 177.300 -0.169 0.000 1.160 149 P CA 0.965 63.929 63.100 -0.226 0.000 0.777 149 P CB 0.316 31.920 31.700 -0.160 0.000 0.814 150 K N 1.043 121.321 120.400 -0.203 0.000 2.484 150 K HA 0.371 4.689 4.320 -0.003 0.000 0.226 150 K C -2.701 173.842 176.600 -0.095 0.000 1.031 150 K CA -2.156 54.068 56.287 -0.106 0.000 1.026 150 K CB 1.016 33.480 32.500 -0.059 0.000 1.412 150 K HN -0.026 nan 8.250 nan 0.000 0.492 151 P HA -0.115 nan 4.420 nan 0.000 0.261 151 P C 0.748 178.024 177.300 -0.041 0.000 1.183 151 P CA -0.141 62.917 63.100 -0.068 0.000 0.761 151 P CB 0.487 32.153 31.700 -0.057 0.000 0.785 152 L N 6.416 127.616 121.223 -0.038 0.000 2.051 152 L HA -0.205 4.133 4.340 -0.003 0.000 0.214 152 L C 2.118 178.975 176.870 -0.021 0.000 1.076 152 L CA 1.868 56.697 54.840 -0.018 0.000 0.758 152 L CB -1.097 40.946 42.059 -0.026 0.000 0.890 152 L HN 0.231 nan 8.230 nan 0.000 0.433 153 V N 0.258 120.150 119.914 -0.037 0.000 2.469 153 V HA -0.266 3.852 4.120 -0.003 0.000 0.251 153 V C 1.672 177.748 176.094 -0.030 0.000 1.064 153 V CA 2.314 64.588 62.300 -0.043 0.000 1.066 153 V CB -0.624 31.166 31.823 -0.055 0.000 0.667 153 V HN 0.694 nan 8.190 nan 0.000 0.461 154 N N 0.355 119.044 118.700 -0.017 0.000 2.235 154 N HA 0.289 5.027 4.740 -0.003 0.000 0.209 154 N C 0.344 175.870 175.510 0.025 0.000 1.122 154 N CA 0.649 53.699 53.050 0.000 0.000 0.845 154 N CB 0.343 38.829 38.487 -0.002 0.000 1.004 154 N HN 0.532 nan 8.380 nan 0.000 0.499 155 A N 0.726 123.564 122.820 0.030 0.000 2.498 155 A HA 0.172 4.490 4.320 -0.003 0.000 0.239 155 A C 0.316 177.947 177.584 0.078 0.000 1.068 155 A CA 0.351 52.422 52.037 0.057 0.000 0.766 155 A CB 0.417 19.456 19.000 0.066 0.000 1.003 155 A HN 0.240 nan 8.150 nan 0.000 0.497 156 Q N 0.335 120.197 119.800 0.102 0.000 2.394 156 Q HA 0.377 4.715 4.340 -0.003 0.000 0.273 156 Q C -0.998 175.102 176.000 0.167 0.000 1.089 156 Q CA -0.844 55.039 55.803 0.133 0.000 0.812 156 Q CB 2.066 30.882 28.738 0.129 0.000 1.353 156 Q HN 0.832 nan 8.270 nan 0.000 0.438 157 C N 1.402 120.835 119.300 0.221 0.000 2.665 157 C HA 0.062 4.520 4.460 -0.003 0.000 0.416 157 C C 1.855 176.984 174.990 0.231 0.000 1.305 157 C CA 0.395 59.570 59.018 0.261 0.000 1.903 157 C CB -0.196 27.769 27.740 0.375 0.000 2.704 157 C HN 0.981 nan 8.230 nan 0.000 0.629 158 T N -2.103 112.577 114.554 0.209 0.000 2.971 158 T HA 0.056 4.405 4.350 -0.003 0.000 0.252 158 T C 0.329 175.121 174.700 0.153 0.000 1.022 158 T CA -0.023 62.175 62.100 0.163 0.000 0.980 158 T CB -0.132 68.815 68.868 0.133 0.000 1.044 158 T HN 0.860 nan 8.240 nan 0.000 0.501 159 D N 2.544 123.051 120.400 0.177 0.000 2.360 159 D HA 0.015 4.654 4.640 -0.003 0.000 0.242 159 D C 1.095 177.471 176.300 0.127 0.000 1.184 159 D CA -0.127 53.957 54.000 0.139 0.000 0.930 159 D CB 1.199 42.087 40.800 0.147 0.000 1.161 159 D HN 0.357 nan 8.370 nan 0.000 0.447 160 E N 0.207 120.461 120.200 0.089 0.000 2.153 160 E HA -0.183 4.165 4.350 -0.003 0.000 0.194 160 E C 1.814 178.465 176.600 0.085 0.000 0.988 160 E CA 1.052 57.500 56.400 0.081 0.000 0.811 160 E CB -0.602 29.133 29.700 0.059 0.000 0.746 160 E HN 0.586 nan 8.360 nan 0.000 0.466 161 F N -0.578 119.263 119.950 -0.182 0.000 2.219 161 F HA 0.028 4.554 4.527 -0.002 0.000 0.294 161 F C 1.089 176.622 175.800 -0.444 0.000 1.086 161 F CA 0.647 58.407 58.000 -0.400 0.000 1.330 161 F CB 0.288 38.882 39.000 -0.677 0.000 1.047 161 F HN -0.075 nan 8.300 nan 0.000 0.495 162 Y N 0.620 120.997 120.300 0.127 0.000 2.485 162 Y HA 0.209 4.757 4.550 -0.003 0.000 0.260 162 Y C 0.682 176.787 175.900 0.342 0.000 1.173 162 Y CA -0.713 57.499 58.100 0.187 0.000 1.252 162 Y CB -1.265 37.343 38.460 0.246 0.000 1.123 162 Y HN 0.025 nan 8.280 nan 0.000 0.524 163 Q N 0.635 120.638 119.800 0.338 0.000 2.398 163 Q HA 0.099 4.437 4.340 -0.003 0.000 0.329 163 Q C 1.334 177.514 176.000 0.300 0.000 1.079 163 Q CA 1.625 57.593 55.803 0.275 0.000 1.041 163 Q CB 0.070 28.918 28.738 0.183 0.000 1.084 163 Q HN 0.785 nan 8.270 nan 0.000 0.386 164 G N 2.731 111.674 108.800 0.238 0.000 2.253 164 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.251 164 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.251 164 G C -0.143 174.836 174.900 0.132 0.000 0.998 164 G CA 0.366 45.566 45.100 0.166 0.000 0.621 164 G HN 0.870 nan 8.290 nan 0.000 0.524 165 H N 1.985 121.088 119.070 0.056 0.000 3.034 165 H HA 0.507 5.061 4.556 -0.003 0.000 0.324 165 H C 0.911 176.298 175.328 0.098 0.000 1.015 165 H CA 0.927 56.935 56.048 -0.067 0.000 1.429 165 H CB 0.600 30.452 29.762 0.151 0.000 1.429 165 H HN 0.602 nan 8.280 nan 0.000 0.585 166 S N 2.780 118.487 115.700 0.011 0.000 2.677 166 S HA 0.629 5.097 4.470 -0.003 0.000 0.304 166 S C 1.293 175.827 174.600 -0.109 0.000 1.108 166 S CA -0.478 57.743 58.200 0.036 0.000 0.944 166 S CB 1.620 64.890 63.200 0.115 0.000 1.127 166 S HN 0.729 nan 8.310 nan 0.000 0.511 167 A N 0.458 123.233 122.820 -0.074 0.000 1.940 167 A HA -0.049 4.269 4.320 -0.003 0.000 0.219 167 A C 2.026 179.533 177.584 -0.128 0.000 1.176 167 A CA 1.826 53.806 52.037 -0.096 0.000 0.631 167 A CB -1.135 17.821 19.000 -0.073 0.000 0.814 167 A HN 0.989 nan 8.150 nan 0.000 0.446 168 L N -0.569 120.565 121.223 -0.147 0.000 2.017 168 L HA -0.156 4.183 4.340 -0.003 0.000 0.208 168 L C 2.207 178.919 176.870 -0.263 0.000 1.073 168 L CA 2.599 57.317 54.840 -0.204 0.000 0.745 168 L CB -1.041 40.873 42.059 -0.241 0.000 0.894 168 L HN 0.553 nan 8.230 nan 0.000 0.432 169 H N -0.599 118.316 119.070 -0.259 0.000 2.352 169 H HA -0.149 4.405 4.556 -0.003 0.000 0.299 169 H C 2.223 177.389 175.328 -0.270 0.000 1.097 169 H CA 2.412 58.265 56.048 -0.325 0.000 1.311 169 H CB -0.318 29.142 29.762 -0.503 0.000 1.377 169 H HN 0.365 nan 8.280 nan 0.000 0.504 170 I N 0.220 120.684 120.570 -0.177 0.000 2.226 170 I HA -0.267 3.901 4.170 -0.003 0.000 0.245 170 I C 2.679 178.773 176.117 -0.039 0.000 1.100 170 I CA 0.940 62.208 61.300 -0.053 0.000 1.374 170 I CB -0.410 37.560 38.000 -0.049 0.000 1.057 170 I HN 0.326 nan 8.210 nan 0.000 0.413 171 A N 1.109 123.881 122.820 -0.080 0.000 1.940 171 A HA -0.168 4.150 4.320 -0.003 0.000 0.219 171 A C 2.293 179.832 177.584 -0.075 0.000 1.176 171 A CA 1.572 53.562 52.037 -0.079 0.000 0.631 171 A CB -0.775 18.164 19.000 -0.101 0.000 0.814 171 A HN 0.414 nan 8.150 nan 0.000 0.446 172 I N -0.820 119.694 120.570 -0.094 0.000 2.233 172 I HA -0.212 3.956 4.170 -0.003 0.000 0.243 172 I C 2.433 178.520 176.117 -0.051 0.000 1.093 172 I CA 1.414 62.658 61.300 -0.094 0.000 1.380 172 I CB -0.501 37.408 38.000 -0.150 0.000 1.067 172 I HN 0.369 nan 8.210 nan 0.000 0.413 173 E N 0.968 121.159 120.200 -0.014 0.000 2.118 173 E HA -0.208 4.140 4.350 -0.003 0.000 0.195 173 E C 1.755 178.381 176.600 0.044 0.000 0.992 173 E CA 0.949 57.383 56.400 0.058 0.000 0.804 173 E CB 0.039 29.835 29.700 0.161 0.000 0.741 173 E HN 0.246 nan 8.360 nan 0.000 0.458 174 K N 0.360 120.772 120.400 0.019 0.000 2.555 174 K HA 0.017 4.335 4.320 -0.003 0.000 0.193 174 K C 0.114 176.711 176.600 -0.004 0.000 1.032 174 K CA 0.252 56.544 56.287 0.009 0.000 1.004 174 K CB 0.016 32.514 32.500 -0.004 0.000 0.804 174 K HN 0.135 nan 8.250 nan 0.000 0.496 175 R N 0.122 120.616 120.500 -0.011 0.000 3.531 175 R HA -0.120 4.218 4.340 -0.003 0.000 0.280 175 R C -0.316 175.967 176.300 -0.029 0.000 1.130 175 R CA 0.665 56.757 56.100 -0.014 0.000 0.757 175 R CB -2.617 27.685 30.300 0.004 0.000 1.218 175 R HN 0.030 nan 8.270 nan 0.000 0.454 176 S N 0.764 116.435 115.700 -0.048 0.000 2.475 176 S HA 0.266 4.734 4.470 -0.003 0.000 0.249 176 S C 1.053 175.594 174.600 -0.098 0.000 1.298 176 S CA -0.661 57.500 58.200 -0.065 0.000 1.125 176 S CB 0.939 64.101 63.200 -0.063 0.000 1.054 176 S HN 0.375 nan 8.310 nan 0.000 0.484 177 L N 5.175 126.336 121.223 -0.104 0.000 2.081 177 L HA -0.133 4.205 4.340 -0.003 0.000 0.212 177 L C 2.380 179.118 176.870 -0.220 0.000 1.080 177 L CA 2.207 56.949 54.840 -0.164 0.000 0.754 177 L CB -0.571 41.402 42.059 -0.144 0.000 0.893 177 L HN 0.817 nan 8.230 nan 0.000 0.433 178 Q N -1.564 118.140 119.800 -0.161 0.000 2.084 178 Q HA -0.268 4.070 4.340 -0.003 0.000 0.202 178 Q C 2.481 178.385 176.000 -0.161 0.000 0.978 178 Q CA 2.245 57.953 55.803 -0.159 0.000 0.844 178 Q CB -0.387 28.288 28.738 -0.106 0.000 0.898 178 Q HN 0.732 nan 8.270 nan 0.000 0.426 179 C N -0.715 118.504 119.300 -0.134 0.000 2.466 179 C HA -0.045 4.413 4.460 -0.003 0.000 0.278 179 C C 2.574 177.480 174.990 -0.140 0.000 1.288 179 C CA 0.674 59.620 59.018 -0.120 0.000 1.722 179 C CB -0.886 26.797 27.740 -0.095 0.000 2.017 179 C HN 0.491 nan 8.230 nan 0.000 0.488 180 V N 1.434 121.252 119.914 -0.161 0.000 2.252 180 V HA -0.296 3.822 4.120 -0.003 0.000 0.249 180 V C 2.545 178.523 176.094 -0.194 0.000 1.056 180 V CA 2.445 64.648 62.300 -0.162 0.000 1.022 180 V CB -0.728 30.999 31.823 -0.160 0.000 0.641 180 V HN 0.576 nan 8.190 nan 0.000 0.445 181 K N -0.613 119.560 120.400 -0.378 0.000 2.057 181 K HA -0.197 4.121 4.320 -0.003 0.000 0.207 181 K C 2.109 178.606 176.600 -0.170 0.000 1.049 181 K CA 1.555 57.583 56.287 -0.431 0.000 0.931 181 K CB -0.427 31.740 32.500 -0.555 0.000 0.714 181 K HN 0.292 nan 8.250 nan 0.000 0.440 182 L N 1.561 122.690 121.223 -0.157 0.000 2.046 182 L HA -0.142 4.196 4.340 -0.003 0.000 0.208 182 L C 1.912 178.716 176.870 -0.110 0.000 1.077 182 L CA 1.491 56.258 54.840 -0.121 0.000 0.747 182 L CB -0.352 41.643 42.059 -0.108 0.000 0.896 182 L HN 0.122 nan 8.230 nan 0.000 0.432 183 L N -1.802 119.360 121.223 -0.102 0.000 2.017 183 L HA -0.215 4.123 4.340 -0.003 0.000 0.208 183 L C 2.432 179.254 176.870 -0.081 0.000 1.073 183 L CA 1.185 55.971 54.840 -0.091 0.000 0.745 183 L CB -0.765 41.239 42.059 -0.093 0.000 0.894 183 L HN 0.106 nan 8.230 nan 0.000 0.432 184 V N -0.158 119.731 119.914 -0.042 0.000 2.343 184 V HA -0.267 3.852 4.120 -0.003 0.000 0.247 184 V C 2.273 178.295 176.094 -0.120 0.000 1.051 184 V CA 1.781 64.080 62.300 -0.002 0.000 1.036 184 V CB -0.511 31.426 31.823 0.190 0.000 0.654 184 V HN 0.450 nan 8.190 nan 0.000 0.451 185 E N 0.214 120.278 120.200 -0.226 0.000 2.333 185 E HA -0.119 4.229 4.350 -0.003 0.000 0.198 185 E C 0.959 177.370 176.600 -0.315 0.000 1.007 185 E CA 0.713 56.795 56.400 -0.531 0.000 0.845 185 E CB -0.071 29.407 29.700 -0.371 0.000 0.766 185 E HN 0.575 nan 8.360 nan 0.000 0.507 186 N N -0.422 118.169 118.700 -0.181 0.000 2.467 186 N HA 0.096 4.834 4.740 -0.003 0.000 0.278 186 N C 0.177 175.631 175.510 -0.094 0.000 1.306 186 N CA 0.532 53.507 53.050 -0.124 0.000 0.905 186 N CB 1.596 40.021 38.487 -0.103 0.000 1.236 186 N HN 0.200 nan 8.380 nan 0.000 0.509 187 G N 0.559 109.304 108.800 -0.091 0.000 2.157 187 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.248 187 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.248 187 G C 0.351 175.218 174.900 -0.054 0.000 0.979 187 G CA 0.037 45.100 45.100 -0.061 0.000 0.650 187 G HN 0.568 nan 8.290 nan 0.000 0.529 188 A N 0.354 123.135 122.820 -0.064 0.000 2.566 188 A HA 0.408 4.726 4.320 -0.003 0.000 0.245 188 A C 0.605 178.148 177.584 -0.069 0.000 1.056 188 A CA 0.830 52.827 52.037 -0.068 0.000 0.757 188 A CB 0.272 19.222 19.000 -0.083 0.000 0.979 188 A HN 0.509 nan 8.150 nan 0.000 0.508 189 D N 2.730 123.094 120.400 -0.060 0.000 2.338 189 D HA 0.146 4.784 4.640 -0.003 0.000 0.255 189 D C 1.279 177.507 176.300 -0.120 0.000 1.237 189 D CA 0.204 54.171 54.000 -0.055 0.000 0.883 189 D CB 0.916 41.712 40.800 -0.007 0.000 1.087 189 D HN 0.438 nan 8.370 nan 0.000 0.485 190 V N 2.701 122.484 119.914 -0.219 0.000 3.510 190 V HA 0.012 4.130 4.120 -0.003 0.000 0.270 190 V C 0.814 176.626 176.094 -0.469 0.000 1.201 190 V CA 0.872 62.951 62.300 -0.368 0.000 1.166 190 V CB -0.667 30.899 31.823 -0.428 0.000 0.825 190 V HN 0.531 nan 8.190 nan 0.000 0.484 191 H N 0.009 119.051 119.070 -0.048 0.000 2.528 191 H HA 0.468 5.022 4.556 -0.003 0.000 0.282 191 H C 0.470 175.807 175.328 0.016 0.000 1.097 191 H CA -0.504 55.531 56.048 -0.021 0.000 1.121 191 H CB 0.421 30.175 29.762 -0.013 0.000 1.590 191 H HN 0.391 nan 8.280 nan 0.000 0.553 192 L N 1.875 123.152 121.223 0.091 0.000 2.453 192 L HA 0.122 4.460 4.340 -0.003 0.000 0.272 192 L C 0.566 177.581 176.870 0.243 0.000 1.182 192 L CA 0.290 55.218 54.840 0.146 0.000 0.858 192 L CB 0.595 42.736 42.059 0.137 0.000 1.120 192 L HN -0.033 nan 8.230 nan 0.000 0.474 193 R N 2.829 123.439 120.500 0.183 0.000 2.207 193 R HA 0.420 4.758 4.340 -0.003 0.000 0.334 193 R C -0.153 176.174 176.300 0.044 0.000 1.013 193 R CA -0.502 55.681 56.100 0.138 0.000 0.858 193 R CB 1.319 31.673 30.300 0.090 0.000 1.094 193 R HN 0.708 nan 8.270 nan 0.000 0.457 194 A N 2.768 125.496 122.820 -0.153 0.000 2.544 194 A HA 0.135 4.453 4.320 -0.003 0.000 0.301 194 A C 0.929 178.445 177.584 -0.115 0.000 1.368 194 A CA -0.595 51.198 52.037 -0.407 0.000 1.045 194 A CB -0.619 17.719 19.000 -1.103 0.000 1.129 194 A HN 1.077 nan 8.150 nan 0.000 0.540 195 C N 0.798 120.181 119.300 0.138 0.000 3.491 195 C HA 0.538 4.996 4.460 -0.003 0.000 0.298 195 C C 1.217 176.327 174.990 0.198 0.000 1.424 195 C CA -0.178 58.928 59.018 0.147 0.000 1.772 195 C CB -1.044 26.751 27.740 0.092 0.000 2.447 195 C HN 0.835 nan 8.230 nan 0.000 0.670 196 G N 0.664 109.653 108.800 0.315 0.000 2.716 196 G HA2 0.262 4.220 3.960 -0.003 0.000 0.251 196 G HA3 0.262 4.220 3.960 -0.003 0.000 0.251 196 G C 0.906 175.774 174.900 -0.053 0.000 1.224 196 G CA -0.241 44.934 45.100 0.125 0.000 0.891 196 G HN 0.596 nan 8.290 nan 0.000 0.561 197 R N -0.433 119.992 120.500 -0.125 0.000 2.127 197 R HA -0.148 4.190 4.340 -0.003 0.000 0.238 197 R C 2.034 178.149 176.300 -0.307 0.000 1.134 197 R CA 1.446 57.479 56.100 -0.113 0.000 0.975 197 R CB -0.362 29.968 30.300 0.051 0.000 0.865 197 R HN 0.489 nan 8.270 nan 0.000 0.447 198 F N 0.294 119.547 119.950 -1.162 0.000 2.269 198 F HA -0.097 4.429 4.527 -0.003 0.000 0.301 198 F C 0.771 176.190 175.800 -0.636 0.000 1.082 198 F CA 1.097 58.314 58.000 -1.305 0.000 1.360 198 F CB -0.017 37.744 39.000 -2.064 0.000 1.041 198 F HN -0.016 nan 8.300 nan 0.000 0.512 199 F N -0.075 119.719 119.950 -0.261 0.000 2.664 199 F HA 0.264 4.789 4.527 -0.003 0.000 0.303 199 F C 0.742 176.386 175.800 -0.260 0.000 1.092 199 F CA -0.440 57.326 58.000 -0.390 0.000 1.305 199 F CB -1.064 37.702 39.000 -0.390 0.000 1.054 199 F HN -0.144 nan 8.300 nan 0.000 0.565 200 Q N 0.468 120.272 119.800 0.006 0.000 2.227 200 Q HA 0.304 4.642 4.340 -0.003 0.000 0.245 200 Q C -0.058 175.926 176.000 -0.027 0.000 0.926 200 Q CA -1.100 54.726 55.803 0.038 0.000 0.895 200 Q CB 1.292 30.050 28.738 0.034 0.000 1.230 200 Q HN -0.191 nan 8.270 nan 0.000 0.450 201 K N 2.859 123.093 120.400 -0.276 0.000 2.379 201 K HA 0.052 4.370 4.320 -0.003 0.000 0.284 201 K C -0.901 175.592 176.600 -0.179 0.000 1.044 201 K CA 0.389 56.427 56.287 -0.415 0.000 0.974 201 K CB 0.113 32.165 32.500 -0.746 0.000 0.962 201 K HN 0.705 nan 8.250 nan 0.000 0.474 202 H N 1.091 120.105 119.070 -0.092 0.000 2.942 202 H HA 0.311 4.866 4.556 -0.003 0.000 0.316 202 H C -0.924 174.389 175.328 -0.025 0.000 1.323 202 H CA -1.060 54.960 56.048 -0.048 0.000 1.144 202 H CB 0.655 30.409 29.762 -0.014 0.000 1.866 202 H HN 0.502 nan 8.280 nan 0.000 0.545 203 Q N 0.251 120.181 119.800 0.216 0.000 2.364 203 Q HA 0.371 4.709 4.340 -0.003 0.000 0.267 203 Q C 0.511 176.652 176.000 0.235 0.000 0.999 203 Q CA 1.350 57.239 55.803 0.144 0.000 0.886 203 Q CB 0.917 29.717 28.738 0.104 0.000 1.243 203 Q HN 0.945 nan 8.270 nan 0.000 0.415 204 G N 1.483 110.347 108.800 0.106 0.000 2.584 204 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.229 204 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.229 204 G C -0.638 174.300 174.900 0.063 0.000 1.320 204 G CA -0.491 44.675 45.100 0.109 0.000 0.891 204 G HN 0.570 nan 8.290 nan 0.000 0.573 205 T N 0.790 115.410 114.554 0.111 0.000 2.834 205 T HA 0.468 4.817 4.350 -0.003 0.000 0.298 205 T C 0.342 175.094 174.700 0.087 0.000 0.966 205 T CA 0.571 62.727 62.100 0.092 0.000 1.141 205 T CB 0.263 69.204 68.868 0.121 0.000 0.905 205 T HN 0.817 nan 8.240 nan 0.000 0.535 206 C N 2.835 122.116 119.300 -0.030 0.000 2.562 206 C HA 0.551 5.009 4.460 -0.003 0.000 0.332 206 C C 0.360 175.411 174.990 0.102 0.000 1.201 206 C CA -0.836 58.109 59.018 -0.123 0.000 1.803 206 C CB 0.818 28.374 27.740 -0.307 0.000 2.328 206 C HN 0.911 nan 8.230 nan 0.000 0.500 207 F N 2.428 122.268 119.950 -0.184 0.000 2.883 207 F HA 0.342 4.867 4.527 -0.003 0.000 0.312 207 F C -0.306 175.440 175.800 -0.090 0.000 1.246 207 F CA -1.033 56.867 58.000 -0.167 0.000 1.238 207 F CB -0.716 37.948 39.000 -0.561 0.000 1.195 207 F HN 0.653 nan 8.300 nan 0.000 0.526 208 Y N 2.538 122.707 120.300 -0.218 0.000 2.327 208 Y HA 0.370 4.918 4.550 -0.003 0.000 0.336 208 Y C -0.418 175.307 175.900 -0.292 0.000 1.035 208 Y CA -1.034 56.839 58.100 -0.379 0.000 1.165 208 Y CB 0.472 38.776 38.460 -0.261 0.000 1.181 208 Y HN 0.253 nan 8.280 nan 0.000 0.494 209 F N 2.400 121.750 119.950 -1.000 0.000 2.859 209 F HA 0.497 5.022 4.527 -0.003 0.000 0.324 209 F C 0.908 176.236 175.800 -0.788 0.000 1.158 209 F CA -0.615 56.926 58.000 -0.764 0.000 1.147 209 F CB 0.322 38.994 39.000 -0.547 0.000 1.137 209 F HN 0.658 nan 8.300 nan 0.000 0.516 210 G N 0.899 108.805 108.800 -1.490 0.000 2.136 210 G HA2 -0.310 3.649 3.960 -0.003 0.000 0.242 210 G HA3 -0.310 3.649 3.960 -0.003 0.000 0.242 210 G C 0.389 175.118 174.900 -0.285 0.000 0.989 210 G CA 0.400 45.117 45.100 -0.637 0.000 0.682 210 G HN 0.538 nan 8.290 nan 0.000 0.522 211 E N -2.708 117.195 120.200 -0.495 0.000 3.870 211 E HA -0.255 4.093 4.350 -0.003 0.000 0.329 211 E C 0.604 177.334 176.600 0.217 0.000 0.702 211 E CA 1.539 57.833 56.400 -0.176 0.000 1.174 211 E CB -0.991 28.656 29.700 -0.088 0.000 1.619 211 E HN 0.673 nan 8.360 nan 0.000 0.441 212 L N -0.370 121.004 121.223 0.251 0.000 2.346 212 L HA 0.296 4.635 4.340 -0.003 0.000 0.274 212 L C -1.742 175.195 176.870 0.111 0.000 1.007 212 L CA -2.207 52.741 54.840 0.180 0.000 0.818 212 L CB 1.397 43.522 42.059 0.110 0.000 1.284 212 L HN -0.255 nan 8.230 nan 0.000 0.424 213 P HA -0.202 nan 4.420 nan 0.000 0.215 213 P C 1.542 178.753 177.300 -0.150 0.000 1.157 213 P CA 0.874 63.820 63.100 -0.256 0.000 0.874 213 P CB 0.269 31.749 31.700 -0.367 0.000 0.790 214 L N -0.501 120.659 121.223 -0.105 0.000 2.012 214 L HA -0.170 4.168 4.340 -0.003 0.000 0.210 214 L C 2.168 179.011 176.870 -0.044 0.000 1.073 214 L CA 2.116 56.909 54.840 -0.078 0.000 0.748 214 L CB -1.468 40.559 42.059 -0.054 0.000 0.891 214 L HN -0.124 nan 8.230 nan 0.000 0.431 215 S N -0.631 115.069 115.700 -0.001 0.000 2.368 215 S HA -0.146 4.322 4.470 -0.003 0.000 0.224 215 S C 1.802 176.412 174.600 0.017 0.000 1.029 215 S CA 1.334 59.550 58.200 0.026 0.000 0.988 215 S CB -0.566 62.662 63.200 0.046 0.000 0.838 215 S HN 0.467 nan 8.310 nan 0.000 0.462 216 L N 2.148 123.354 121.223 -0.029 0.000 2.012 216 L HA -0.067 4.271 4.340 -0.003 0.000 0.210 216 L C 2.334 179.081 176.870 -0.205 0.000 1.073 216 L CA 2.054 56.702 54.840 -0.320 0.000 0.748 216 L CB -1.076 40.591 42.059 -0.653 0.000 0.891 216 L HN 0.240 nan 8.230 nan 0.000 0.431 217 A N -0.511 122.225 122.820 -0.140 0.000 1.902 217 A HA -0.089 4.229 4.320 -0.003 0.000 0.217 217 A C 2.455 180.022 177.584 -0.028 0.000 1.181 217 A CA 1.955 53.939 52.037 -0.088 0.000 0.623 217 A CB -1.241 17.704 19.000 -0.093 0.000 0.818 217 A HN 0.617 nan 8.150 nan 0.000 0.443 218 A N -0.865 121.948 122.820 -0.012 0.000 1.858 218 A HA -0.195 4.123 4.320 -0.003 0.000 0.216 218 A C 2.308 179.927 177.584 0.059 0.000 1.190 218 A CA 1.744 53.809 52.037 0.046 0.000 0.617 218 A CB -1.362 17.666 19.000 0.047 0.000 0.827 218 A HN 0.616 nan 8.150 nan 0.000 0.443 219 C N -0.309 119.011 119.300 0.033 0.000 2.422 219 C HA -0.045 4.413 4.460 -0.003 0.000 0.279 219 C C 2.692 177.715 174.990 0.055 0.000 1.305 219 C CA 1.510 60.557 59.018 0.048 0.000 1.757 219 C CB -1.413 26.352 27.740 0.043 0.000 1.962 219 C HN 0.772 nan 8.230 nan 0.000 0.499 220 T N -2.719 111.852 114.554 0.029 0.000 3.188 220 T HA 0.176 4.524 4.350 -0.003 0.000 0.250 220 T C 0.494 175.230 174.700 0.061 0.000 1.077 220 T CA 0.035 62.165 62.100 0.050 0.000 0.967 220 T CB -0.494 68.390 68.868 0.027 0.000 1.006 220 T HN 0.583 nan 8.240 nan 0.000 0.552 221 K N 0.904 121.349 120.400 0.076 0.000 3.117 221 K HA -0.167 4.151 4.320 -0.003 0.000 0.269 221 K C -0.457 176.216 176.600 0.122 0.000 1.098 221 K CA 0.538 56.888 56.287 0.105 0.000 0.785 221 K CB -1.880 30.672 32.500 0.086 0.000 1.242 221 K HN 0.612 nan 8.250 nan 0.000 0.491 222 Q N 0.040 119.903 119.800 0.105 0.000 2.730 222 Q HA 0.071 4.409 4.340 -0.003 0.000 0.244 222 Q C 0.548 176.619 176.000 0.118 0.000 1.176 222 Q CA -0.490 55.368 55.803 0.091 0.000 1.024 222 Q CB 0.355 29.107 28.738 0.024 0.000 1.215 222 Q HN 0.423 nan 8.270 nan 0.000 0.542 223 W N 3.776 125.084 121.300 0.012 0.000 2.338 223 W HA -0.224 4.434 4.660 -0.003 0.000 0.304 223 W C 0.219 176.749 176.519 0.018 0.000 1.212 223 W CA 1.616 58.971 57.345 0.016 0.000 1.264 223 W CB 0.367 29.839 29.460 0.020 0.000 1.142 223 W HN 0.566 nan 8.180 nan 0.000 0.512 224 D N 0.204 120.604 120.400 -0.000 0.000 2.144 224 D HA -0.150 4.488 4.640 -0.003 0.000 0.200 224 D C 2.251 178.481 176.300 -0.117 0.000 0.978 224 D CA 1.386 55.333 54.000 -0.089 0.000 0.833 224 D CB -0.492 40.316 40.800 0.012 0.000 0.961 224 D HN 0.092 nan 8.370 nan 0.000 0.470 225 V N 0.910 120.773 119.914 -0.085 0.000 2.358 225 V HA -0.193 3.925 4.120 -0.003 0.000 0.246 225 V C 2.717 178.748 176.094 -0.105 0.000 1.047 225 V CA 0.898 63.158 62.300 -0.066 0.000 1.035 225 V CB -0.448 31.337 31.823 -0.062 0.000 0.658 225 V HN 0.034 nan 8.190 nan 0.000 0.452 226 V N 1.121 120.912 119.914 -0.205 0.000 2.255 226 V HA -0.312 3.806 4.120 -0.003 0.000 0.247 226 V C 2.875 178.739 176.094 -0.385 0.000 1.051 226 V CA 2.861 64.986 62.300 -0.293 0.000 1.018 226 V CB -1.233 30.390 31.823 -0.334 0.000 0.641 226 V HN 0.844 nan 8.190 nan 0.000 0.445 227 T N -2.106 112.104 114.554 -0.573 0.000 2.821 227 T HA -0.290 4.058 4.350 -0.003 0.000 0.267 227 T C 1.847 176.401 174.700 -0.243 0.000 1.046 227 T CA 1.947 63.757 62.100 -0.484 0.000 1.139 227 T CB -0.665 67.860 68.868 -0.572 0.000 0.871 227 T HN 0.494 nan 8.240 nan 0.000 0.454 228 Y N 2.212 122.364 120.300 -0.248 0.000 2.114 228 Y HA 0.008 4.556 4.550 -0.003 0.000 0.284 228 Y C 2.183 177.992 175.900 -0.151 0.000 1.143 228 Y CA 1.127 59.129 58.100 -0.163 0.000 1.135 228 Y CB -0.575 37.806 38.460 -0.130 0.000 0.980 228 Y HN 0.147 nan 8.280 nan 0.000 0.499 229 L N -0.467 120.656 121.223 -0.166 0.000 2.043 229 L HA -0.288 4.050 4.340 -0.003 0.000 0.212 229 L C 2.449 179.149 176.870 -0.282 0.000 1.075 229 L CA 1.524 56.226 54.840 -0.230 0.000 0.752 229 L CB -0.675 41.298 42.059 -0.144 0.000 0.891 229 L HN 0.318 nan 8.230 nan 0.000 0.432 230 L N -0.982 120.092 121.223 -0.249 0.000 2.109 230 L HA -0.161 4.177 4.340 -0.003 0.000 0.207 230 L C 2.182 178.919 176.870 -0.221 0.000 1.086 230 L CA 1.241 55.956 54.840 -0.208 0.000 0.760 230 L CB -0.234 41.711 42.059 -0.189 0.000 0.910 230 L HN 0.276 nan 8.230 nan 0.000 0.437 231 E N -0.512 119.521 120.200 -0.279 0.000 2.447 231 E HA -0.002 4.346 4.350 -0.003 0.000 0.204 231 E C 0.347 176.760 176.600 -0.311 0.000 0.977 231 E CA -0.241 56.013 56.400 -0.243 0.000 0.950 231 E CB 0.192 29.783 29.700 -0.182 0.000 0.975 231 E HN 0.543 nan 8.360 nan 0.000 0.496 232 N N 2.138 120.529 118.700 -0.515 0.000 2.395 232 N HA -0.039 4.700 4.740 -0.003 0.000 0.246 232 N C -1.742 173.532 175.510 -0.393 0.000 1.246 232 N CA -0.679 52.022 53.050 -0.581 0.000 0.879 232 N CB 0.537 38.385 38.487 -1.066 0.000 1.098 232 N HN -0.210 nan 8.380 nan 0.000 0.444 233 P HA -0.062 nan 4.420 nan 0.000 0.240 233 P C 0.187 177.252 177.300 -0.392 0.000 1.190 233 P CA 1.022 63.878 63.100 -0.407 0.000 0.781 233 P CB 0.105 31.547 31.700 -0.431 0.000 0.931 234 H N 0.062 119.069 119.070 -0.105 0.000 2.306 234 H HA 0.152 4.706 4.556 -0.003 0.000 0.307 234 H C 0.900 176.178 175.328 -0.082 0.000 1.061 234 H CA 0.971 56.974 56.048 -0.074 0.000 1.359 234 H CB 0.057 29.788 29.762 -0.051 0.000 1.407 234 H HN 0.218 nan 8.280 nan 0.000 0.517 235 Q N 1.106 120.907 119.800 0.002 0.000 2.961 235 Q HA 0.218 4.557 4.340 -0.003 0.000 0.223 235 Q C -2.925 172.997 176.000 -0.129 0.000 0.859 235 Q CA -1.837 53.935 55.803 -0.052 0.000 0.771 235 Q CB 2.287 31.000 28.738 -0.042 0.000 1.389 235 Q HN 0.074 nan 8.270 nan 0.000 0.460 236 P HA 0.144 nan 4.420 nan 0.000 0.276 236 P C -0.674 176.561 177.300 -0.108 0.000 1.230 236 P CA 0.026 63.034 63.100 -0.153 0.000 0.776 236 P CB 1.205 32.831 31.700 -0.124 0.000 0.888 237 A N 3.149 125.869 122.820 -0.168 0.000 2.425 237 A HA 0.311 4.629 4.320 -0.003 0.000 0.249 237 A C 0.640 178.272 177.584 0.079 0.000 1.084 237 A CA -0.168 51.792 52.037 -0.128 0.000 0.781 237 A CB -0.165 18.714 19.000 -0.201 0.000 1.019 237 A HN 0.518 nan 8.150 nan 0.000 0.490 238 S N 1.986 117.891 115.700 0.343 0.000 2.452 238 S HA 0.329 4.797 4.470 -0.003 0.000 0.284 238 S C 1.031 175.673 174.600 0.070 0.000 1.171 238 S CA -0.685 57.594 58.200 0.131 0.000 1.064 238 S CB -0.072 63.140 63.200 0.020 0.000 0.967 238 S HN 0.572 nan 8.310 nan 0.000 0.484 239 L N 4.262 125.493 121.223 0.014 0.000 2.265 239 L HA -0.061 4.277 4.340 -0.003 0.000 0.215 239 L C 2.132 179.002 176.870 -0.001 0.000 1.117 239 L CA 1.245 56.083 54.840 -0.004 0.000 0.782 239 L CB -0.243 41.801 42.059 -0.025 0.000 0.914 239 L HN 0.729 nan 8.230 nan 0.000 0.441 240 E N 0.157 120.353 120.200 -0.007 0.000 2.435 240 E HA 0.091 4.440 4.350 -0.003 0.000 0.195 240 E C 0.940 177.530 176.600 -0.017 0.000 1.029 240 E CA 0.038 56.432 56.400 -0.010 0.000 0.865 240 E CB 0.127 29.814 29.700 -0.022 0.000 0.833 240 E HN 0.416 nan 8.360 nan 0.000 0.510 241 A N 1.964 124.769 122.820 -0.025 0.000 2.498 241 A HA 0.177 4.495 4.320 -0.003 0.000 0.239 241 A C 0.574 178.153 177.584 -0.008 0.000 1.068 241 A CA 0.189 52.197 52.037 -0.048 0.000 0.766 241 A CB 0.072 19.046 19.000 -0.044 0.000 1.003 241 A HN 0.153 nan 8.150 nan 0.000 0.497 242 T N -0.332 114.208 114.554 -0.023 0.000 2.924 242 T HA 0.642 4.990 4.350 -0.003 0.000 0.291 242 T C -0.398 174.286 174.700 -0.027 0.000 1.045 242 T CA -0.333 61.747 62.100 -0.034 0.000 1.015 242 T CB 1.578 70.402 68.868 -0.074 0.000 1.103 242 T HN 0.739 nan 8.240 nan 0.000 0.496 243 D N -0.005 120.366 120.400 -0.048 0.000 2.539 243 D HA 0.256 4.894 4.640 -0.003 0.000 0.280 243 D C 1.641 177.909 176.300 -0.055 0.000 1.208 243 D CA -0.163 53.823 54.000 -0.022 0.000 1.088 243 D CB 0.074 40.877 40.800 0.004 0.000 1.149 243 D HN 0.559 nan 8.370 nan 0.000 0.596 244 S N -1.251 114.445 115.700 -0.006 0.000 2.474 244 S HA -0.077 4.391 4.470 -0.003 0.000 0.235 244 S C 1.764 176.349 174.600 -0.025 0.000 0.997 244 S CA 0.381 58.603 58.200 0.037 0.000 0.949 244 S CB -0.714 62.521 63.200 0.058 0.000 0.766 244 S HN 0.493 nan 8.310 nan 0.000 0.517 245 L N 0.765 121.876 121.223 -0.188 0.000 2.592 245 L HA 0.361 4.699 4.340 -0.003 0.000 0.227 245 L C 1.815 178.142 176.870 -0.905 0.000 1.127 245 L CA 0.267 54.903 54.840 -0.339 0.000 0.884 245 L CB -0.631 41.307 42.059 -0.201 0.000 1.065 245 L HN 0.530 nan 8.230 nan 0.000 0.457 246 G N 0.268 108.425 108.800 -1.071 0.000 2.155 246 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.257 246 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.257 246 G C 0.033 174.650 174.900 -0.472 0.000 0.983 246 G CA -0.084 44.537 45.100 -0.798 0.000 0.676 246 G HN 0.375 nan 8.290 nan 0.000 0.528 247 N N 1.481 119.966 118.700 -0.359 0.000 2.458 247 N HA 0.454 5.192 4.740 -0.003 0.000 0.270 247 N C 1.009 176.494 175.510 -0.042 0.000 1.102 247 N CA 0.722 53.613 53.050 -0.265 0.000 0.967 247 N CB 1.190 39.675 38.487 -0.003 0.000 1.078 247 N HN 0.609 nan 8.380 nan 0.000 0.471 248 T N -1.908 112.737 114.554 0.152 0.000 2.732 248 T HA 0.077 4.425 4.350 -0.003 0.000 0.287 248 T C 1.496 176.291 174.700 0.159 0.000 0.993 248 T CA -0.656 61.552 62.100 0.180 0.000 0.966 248 T CB 0.547 69.544 68.868 0.215 0.000 1.047 248 T HN 0.134 nan 8.240 nan 0.000 0.527 249 V N 1.067 121.028 119.914 0.078 0.000 2.380 249 V HA -0.121 3.998 4.120 -0.003 0.000 0.251 249 V C 2.411 178.538 176.094 0.055 0.000 1.063 249 V CA 1.911 64.241 62.300 0.050 0.000 1.055 249 V CB -1.092 30.741 31.823 0.016 0.000 0.657 249 V HN 0.802 nan 8.190 nan 0.000 0.455 250 L N -0.635 120.588 121.223 0.000 0.000 2.017 250 L HA -0.183 4.156 4.340 -0.003 0.000 0.208 250 L C 2.652 179.573 176.870 0.085 0.000 1.073 250 L CA 2.102 56.909 54.840 -0.055 0.000 0.745 250 L CB -1.176 40.724 42.059 -0.265 0.000 0.894 250 L HN 0.454 nan 8.230 nan 0.000 0.432 251 H N -0.067 119.068 119.070 0.110 0.000 2.353 251 H HA -0.108 4.446 4.556 -0.003 0.000 0.300 251 H C 2.357 177.774 175.328 0.149 0.000 1.090 251 H CA 1.394 57.519 56.048 0.127 0.000 1.327 251 H CB -0.045 29.770 29.762 0.088 0.000 1.383 251 H HN 0.390 nan 8.280 nan 0.000 0.508 252 A N 1.535 124.503 122.820 0.247 0.000 1.908 252 A HA -0.142 4.176 4.320 -0.003 0.000 0.218 252 A C 2.707 180.376 177.584 0.143 0.000 1.181 252 A CA 1.166 53.295 52.037 0.154 0.000 0.627 252 A CB -0.938 18.062 19.000 -0.001 0.000 0.818 252 A HN 0.247 nan 8.150 nan 0.000 0.445 253 L N -0.593 120.720 121.223 0.150 0.000 2.017 253 L HA -0.188 4.150 4.340 -0.003 0.000 0.208 253 L C 2.575 179.537 176.870 0.153 0.000 1.073 253 L CA 1.303 56.240 54.840 0.161 0.000 0.745 253 L CB -0.681 41.516 42.059 0.231 0.000 0.894 253 L HN 0.263 nan 8.230 nan 0.000 0.432 254 V N -0.468 119.550 119.914 0.173 0.000 2.282 254 V HA -0.359 3.759 4.120 -0.003 0.000 0.249 254 V C 2.619 178.785 176.094 0.120 0.000 1.057 254 V CA 1.766 64.142 62.300 0.126 0.000 1.032 254 V CB -0.492 31.410 31.823 0.132 0.000 0.645 254 V HN 0.404 nan 8.190 nan 0.000 0.447 255 M N -0.230 119.467 119.600 0.162 0.000 2.202 255 M HA -0.086 4.392 4.480 -0.003 0.000 0.262 255 M C 2.108 178.490 176.300 0.137 0.000 1.063 255 M CA 1.840 57.239 55.300 0.165 0.000 1.097 255 M CB -0.979 31.797 32.600 0.293 0.000 1.382 255 M HN 0.636 nan 8.290 nan 0.000 0.413 256 I N -2.656 117.990 120.570 0.126 0.000 3.883 256 I HA 0.354 4.522 4.170 -0.003 0.000 0.326 256 I C 0.928 177.087 176.117 0.071 0.000 1.283 256 I CA -0.445 60.914 61.300 0.099 0.000 1.161 256 I CB -0.393 37.666 38.000 0.098 0.000 1.012 256 I HN -0.053 nan 8.210 nan 0.000 0.421 257 A N 2.460 125.317 122.820 0.061 0.000 2.498 257 A HA 0.403 4.722 4.320 -0.003 0.000 0.239 257 A C -0.281 177.320 177.584 0.030 0.000 1.068 257 A CA 0.538 52.595 52.037 0.033 0.000 0.766 257 A CB -0.131 18.880 19.000 0.019 0.000 1.003 257 A HN 0.752 nan 8.150 nan 0.000 0.497 258 D N -0.901 119.510 120.400 0.017 0.000 2.838 258 D HA 0.237 4.876 4.640 -0.003 0.000 0.334 258 D C 0.071 176.374 176.300 0.005 0.000 1.315 258 D CA -0.178 53.832 54.000 0.016 0.000 0.917 258 D CB 0.026 40.841 40.800 0.025 0.000 1.435 258 D HN 0.276 nan 8.370 nan 0.000 0.517 259 N N -0.729 117.975 118.700 0.007 0.000 2.412 259 N HA 0.022 4.760 4.740 -0.003 0.000 0.184 259 N C 0.204 175.714 175.510 -0.001 0.000 1.101 259 N CA -0.004 53.047 53.050 0.001 0.000 0.881 259 N CB -0.268 38.221 38.487 0.004 0.000 0.969 259 N HN 0.355 nan 8.380 nan 0.000 0.459 260 S N 1.984 117.687 115.700 0.004 0.000 2.811 260 S HA 0.036 4.505 4.470 -0.003 0.000 0.325 260 S C -1.355 173.240 174.600 -0.010 0.000 1.224 260 S CA -0.940 57.261 58.200 0.002 0.000 1.125 260 S CB 0.445 63.651 63.200 0.010 0.000 0.867 260 S HN 0.073 nan 8.310 nan 0.000 0.512 261 P HA -0.091 nan 4.420 nan 0.000 0.216 261 P C 1.305 178.585 177.300 -0.032 0.000 1.150 261 P CA 0.994 64.081 63.100 -0.022 0.000 0.837 261 P CB 0.151 31.844 31.700 -0.013 0.000 0.786 262 E N -0.454 119.735 120.200 -0.018 0.000 2.023 262 E HA -0.228 4.121 4.350 -0.003 0.000 0.196 262 E C 2.113 178.697 176.600 -0.027 0.000 1.003 262 E CA 1.418 57.808 56.400 -0.017 0.000 0.809 262 E CB -0.795 28.905 29.700 -0.000 0.000 0.755 262 E HN 0.136 nan 8.360 nan 0.000 0.449 263 N N -0.290 118.401 118.700 -0.015 0.000 2.069 263 N HA -0.208 4.530 4.740 -0.003 0.000 0.191 263 N C 1.958 177.443 175.510 -0.041 0.000 1.031 263 N CA 1.675 54.718 53.050 -0.011 0.000 0.852 263 N CB -0.249 38.244 38.487 0.010 0.000 1.018 263 N HN 0.123 nan 8.380 nan 0.000 0.423 264 S N 0.246 115.913 115.700 -0.056 0.000 2.359 264 S HA -0.104 4.364 4.470 -0.003 0.000 0.224 264 S C 2.117 176.613 174.600 -0.173 0.000 1.035 264 S CA 1.549 59.695 58.200 -0.090 0.000 1.018 264 S CB -0.505 62.651 63.200 -0.074 0.000 0.876 264 S HN 0.518 nan 8.310 nan 0.000 0.448 265 A N 1.520 124.220 122.820 -0.200 0.000 1.877 265 A HA 0.035 4.354 4.320 -0.003 0.000 0.216 265 A C 2.293 179.607 177.584 -0.450 0.000 1.186 265 A CA 1.606 53.416 52.037 -0.378 0.000 0.620 265 A CB -0.942 17.904 19.000 -0.256 0.000 0.822 265 A HN 0.586 nan 8.150 nan 0.000 0.443 266 L N -0.509 120.599 121.223 -0.192 0.000 2.046 266 L HA -0.180 4.158 4.340 -0.003 0.000 0.208 266 L C 2.554 179.395 176.870 -0.049 0.000 1.077 266 L CA 1.211 56.004 54.840 -0.079 0.000 0.747 266 L CB -0.659 41.396 42.059 -0.008 0.000 0.896 266 L HN 0.256 nan 8.230 nan 0.000 0.432 267 V N 0.156 120.036 119.914 -0.057 0.000 2.295 267 V HA -0.300 3.818 4.120 -0.003 0.000 0.246 267 V C 2.306 178.388 176.094 -0.020 0.000 1.049 267 V CA 1.898 64.194 62.300 -0.005 0.000 1.024 267 V CB -0.313 31.507 31.823 -0.006 0.000 0.648 267 V HN 0.317 nan 8.190 nan 0.000 0.447 268 I N -0.840 119.621 120.570 -0.183 0.000 2.252 268 I HA -0.216 3.952 4.170 -0.003 0.000 0.245 268 I C 2.547 178.610 176.117 -0.089 0.000 1.102 268 I CA 1.284 62.401 61.300 -0.304 0.000 1.385 268 I CB -0.503 37.131 38.000 -0.610 0.000 1.064 268 I HN 0.374 nan 8.210 nan 0.000 0.414 269 H N -0.500 118.518 119.070 -0.086 0.000 2.389 269 H HA -0.130 4.424 4.556 -0.003 0.000 0.299 269 H C 2.004 177.317 175.328 -0.025 0.000 1.081 269 H CA 1.333 57.338 56.048 -0.072 0.000 1.345 269 H CB -0.379 29.315 29.762 -0.113 0.000 1.393 269 H HN 0.240 nan 8.280 nan 0.000 0.520 270 M N -0.041 119.651 119.600 0.153 0.000 2.086 270 M HA -0.177 4.301 4.480 -0.003 0.000 0.261 270 M C 2.110 178.556 176.300 0.243 0.000 1.067 270 M CA 1.436 56.864 55.300 0.212 0.000 1.116 270 M CB -0.799 31.924 32.600 0.205 0.000 1.348 270 M HN 0.211 nan 8.290 nan 0.000 0.407 271 Y N 0.813 121.166 120.300 0.089 0.000 2.081 271 Y HA -0.349 4.200 4.550 -0.003 0.000 0.280 271 Y C 1.872 177.843 175.900 0.118 0.000 1.163 271 Y CA 2.477 60.631 58.100 0.090 0.000 1.135 271 Y CB -0.458 38.038 38.460 0.060 0.000 0.970 271 Y HN 0.332 nan 8.280 nan 0.000 0.498 272 D N -0.592 120.031 120.400 0.372 0.000 2.123 272 D HA -0.160 4.478 4.640 -0.003 0.000 0.196 272 D C 2.329 178.716 176.300 0.146 0.000 0.992 272 D CA 1.557 55.715 54.000 0.265 0.000 0.833 272 D CB -0.960 39.998 40.800 0.263 0.000 0.954 272 D HN 0.544 nan 8.370 nan 0.000 0.455 273 G N 0.478 109.354 108.800 0.127 0.000 2.418 273 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.217 273 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.217 273 G C 1.753 176.871 174.900 0.363 0.000 1.158 273 G CA 0.408 45.619 45.100 0.184 0.000 0.771 273 G HN 0.251 nan 8.290 nan 0.000 0.545 274 L N -0.088 121.299 121.223 0.273 0.000 2.012 274 L HA -0.063 4.275 4.340 -0.003 0.000 0.210 274 L C 2.917 179.805 176.870 0.031 0.000 1.073 274 L CA 0.718 55.627 54.840 0.115 0.000 0.748 274 L CB -0.447 41.622 42.059 0.018 0.000 0.891 274 L HN 0.168 nan 8.230 nan 0.000 0.431 275 L N -0.772 120.445 121.223 -0.010 0.000 2.042 275 L HA -0.258 4.080 4.340 -0.003 0.000 0.210 275 L C 2.739 179.622 176.870 0.022 0.000 1.076 275 L CA 1.140 55.965 54.840 -0.025 0.000 0.749 275 L CB -0.401 41.639 42.059 -0.032 0.000 0.893 275 L HN 0.310 nan 8.230 nan 0.000 0.432 276 Q N -0.405 119.434 119.800 0.064 0.000 2.084 276 Q HA -0.204 4.134 4.340 -0.003 0.000 0.202 276 Q C 2.213 178.253 176.000 0.067 0.000 0.978 276 Q CA 1.703 57.547 55.803 0.067 0.000 0.844 276 Q CB -0.053 28.736 28.738 0.085 0.000 0.898 276 Q HN 0.291 nan 8.270 nan 0.000 0.426 277 M N -1.030 118.626 119.600 0.093 0.000 2.117 277 M HA -0.047 4.431 4.480 -0.003 0.000 0.262 277 M C 2.109 178.416 176.300 0.011 0.000 1.065 277 M CA 1.695 57.027 55.300 0.054 0.000 1.114 277 M CB -1.461 31.159 32.600 0.034 0.000 1.361 277 M HN 0.413 nan 8.290 nan 0.000 0.408 278 G N -0.100 108.701 108.800 0.002 0.000 2.432 278 G HA2 -0.041 3.917 3.960 -0.003 0.000 0.219 278 G HA3 -0.041 3.917 3.960 -0.003 0.000 0.219 278 G C 1.683 176.576 174.900 -0.011 0.000 1.135 278 G CA 1.099 46.190 45.100 -0.015 0.000 0.767 278 G HN 0.542 nan 8.290 nan 0.000 0.550 279 A N 0.633 123.452 122.820 -0.003 0.000 1.948 279 A HA -0.108 4.210 4.320 -0.003 0.000 0.220 279 A C 2.302 179.884 177.584 -0.004 0.000 1.177 279 A CA 2.061 54.097 52.037 -0.002 0.000 0.636 279 A CB -0.371 18.632 19.000 0.005 0.000 0.815 279 A HN 0.419 nan 8.150 nan 0.000 0.449 280 R N -0.916 119.583 120.500 -0.002 0.000 2.090 280 R HA 0.198 4.536 4.340 -0.003 0.000 0.219 280 R C 1.911 178.202 176.300 -0.016 0.000 1.100 280 R CA 0.773 56.869 56.100 -0.007 0.000 0.991 280 R CB -0.237 30.062 30.300 -0.002 0.000 0.893 280 R HN 0.465 nan 8.270 nan 0.000 0.443 281 L N 0.333 121.544 121.223 -0.020 0.000 2.179 281 L HA 0.006 4.344 4.340 -0.003 0.000 0.208 281 L C 0.780 177.634 176.870 -0.027 0.000 1.096 281 L CA 0.444 55.266 54.840 -0.030 0.000 0.779 281 L CB 0.311 42.347 42.059 -0.039 0.000 0.922 281 L HN 0.448 nan 8.230 nan 0.000 0.443 282 C N -3.874 115.412 119.300 -0.023 0.000 3.517 282 C HA 0.379 4.837 4.460 -0.003 0.000 0.202 282 C C -1.229 173.750 174.990 -0.018 0.000 1.370 282 C CA -1.613 57.392 59.018 -0.021 0.000 1.308 282 C CB -0.305 27.422 27.740 -0.022 0.000 1.840 282 C HN 0.041 nan 8.230 nan 0.000 0.525 283 P HA -0.144 nan 4.420 nan 0.000 0.219 283 P C 1.494 178.786 177.300 -0.014 0.000 1.146 283 P CA 2.426 65.517 63.100 -0.014 0.000 0.808 283 P CB -0.067 31.625 31.700 -0.012 0.000 0.779 284 T N -4.115 110.430 114.554 -0.014 0.000 3.107 284 T HA 0.161 4.509 4.350 -0.003 0.000 0.249 284 T C 0.610 175.302 174.700 -0.014 0.000 1.096 284 T CA -0.166 61.926 62.100 -0.013 0.000 1.012 284 T CB -0.597 68.263 68.868 -0.012 0.000 0.977 284 T HN -0.194 nan 8.240 nan 0.000 0.527 285 V N 2.490 122.395 119.914 -0.015 0.000 2.383 285 V HA 0.293 4.411 4.120 -0.003 0.000 0.275 285 V C 0.077 176.160 176.094 -0.018 0.000 1.036 285 V CA -0.801 61.490 62.300 -0.015 0.000 0.889 285 V CB 1.326 33.139 31.823 -0.016 0.000 0.985 285 V HN 0.434 nan 8.190 nan 0.000 0.459 286 Q N 4.547 124.337 119.800 -0.016 0.000 2.534 286 Q HA 0.278 4.617 4.340 -0.003 0.000 0.223 286 Q C 0.924 176.912 176.000 -0.019 0.000 1.239 286 Q CA -0.203 55.587 55.803 -0.020 0.000 0.936 286 Q CB 0.649 29.375 28.738 -0.019 0.000 1.457 286 Q HN 0.701 nan 8.270 nan 0.000 0.547 287 L N 1.116 122.320 121.223 -0.032 0.000 2.079 287 L HA -0.221 4.117 4.340 -0.003 0.000 0.210 287 L C 1.632 178.477 176.870 -0.042 0.000 1.081 287 L CA 1.411 56.228 54.840 -0.039 0.000 0.752 287 L CB -0.105 41.912 42.059 -0.070 0.000 0.896 287 L HN 0.583 nan 8.230 nan 0.000 0.433 288 E N -0.442 119.730 120.200 -0.047 0.000 2.482 288 E HA -0.119 4.229 4.350 -0.003 0.000 0.196 288 E C 1.284 177.876 176.600 -0.014 0.000 1.047 288 E CA 0.210 56.588 56.400 -0.035 0.000 0.869 288 E CB 0.171 29.867 29.700 -0.007 0.000 0.836 288 E HN 0.366 nan 8.360 nan 0.000 0.520 289 E N 0.149 120.348 120.200 -0.002 0.000 2.474 289 E HA 0.098 4.446 4.350 -0.003 0.000 0.195 289 E C 0.249 176.878 176.600 0.048 0.000 1.039 289 E CA 0.001 56.410 56.400 0.016 0.000 0.881 289 E CB 0.336 30.038 29.700 0.003 0.000 0.970 289 E HN 0.293 nan 8.360 nan 0.000 0.486 290 I N 1.767 122.380 120.570 0.072 0.000 2.452 290 I HA 0.000 4.168 4.170 -0.003 0.000 0.287 290 I C 0.397 176.642 176.117 0.214 0.000 1.079 290 I CA 0.111 61.484 61.300 0.122 0.000 1.387 290 I CB 0.676 38.752 38.000 0.127 0.000 1.404 290 I HN -0.259 nan 8.210 nan 0.000 0.522 291 S N 5.871 121.653 115.700 0.138 0.000 2.525 291 S HA 0.241 4.709 4.470 -0.003 0.000 0.278 291 S C 0.094 174.703 174.600 0.015 0.000 1.234 291 S CA -0.935 57.342 58.200 0.128 0.000 1.058 291 S CB 0.960 64.211 63.200 0.085 0.000 0.983 291 S HN 0.733 nan 8.310 nan 0.000 0.495 292 N N 1.410 120.044 118.700 -0.110 0.000 2.328 292 N HA 0.082 4.820 4.740 -0.003 0.000 0.277 292 N C 0.617 176.118 175.510 -0.015 0.000 1.286 292 N CA -0.012 52.882 53.050 -0.259 0.000 0.949 292 N CB -0.359 37.839 38.487 -0.482 0.000 1.136 292 N HN 0.721 nan 8.380 nan 0.000 0.550 293 H N -1.544 117.471 119.070 -0.091 0.000 2.489 293 H HA -0.039 4.515 4.556 -0.003 0.000 0.293 293 H C 0.605 175.913 175.328 -0.035 0.000 1.066 293 H CA 0.839 56.855 56.048 -0.052 0.000 1.305 293 H CB 0.225 29.958 29.762 -0.049 0.000 1.386 293 H HN 0.561 nan 8.280 nan 0.000 0.551 294 Q N -0.005 119.844 119.800 0.081 0.000 2.280 294 Q HA 0.105 4.444 4.340 -0.003 0.000 0.202 294 Q C 0.952 176.979 176.000 0.046 0.000 0.903 294 Q CA 0.237 56.069 55.803 0.049 0.000 0.948 294 Q CB 1.005 29.761 28.738 0.030 0.000 1.058 294 Q HN 0.596 nan 8.270 nan 0.000 0.493 295 G N 1.293 110.125 108.800 0.053 0.000 2.179 295 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.257 295 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.257 295 G C -0.086 174.857 174.900 0.072 0.000 1.010 295 G CA 0.057 45.190 45.100 0.055 0.000 0.736 295 G HN 0.304 nan 8.290 nan 0.000 0.513 296 L N 1.661 122.936 121.223 0.087 0.000 2.282 296 L HA 0.516 4.854 4.340 -0.003 0.000 0.288 296 L C 1.354 178.373 176.870 0.248 0.000 1.033 296 L CA -0.497 54.424 54.840 0.135 0.000 0.807 296 L CB 1.310 43.447 42.059 0.129 0.000 1.209 296 L HN 0.330 nan 8.230 nan 0.000 0.423 297 T N -0.253 114.418 114.554 0.196 0.000 2.748 297 T HA 0.161 4.509 4.350 -0.003 0.000 0.304 297 T C -1.856 172.894 174.700 0.083 0.000 1.041 297 T CA -1.364 60.842 62.100 0.176 0.000 1.033 297 T CB 0.737 69.651 68.868 0.077 0.000 0.995 297 T HN 0.331 nan 8.240 nan 0.000 0.536 298 P HA -0.070 nan 4.420 nan 0.000 0.215 298 P C 1.746 179.074 177.300 0.048 0.000 1.153 298 P CA 0.372 63.390 63.100 -0.136 0.000 0.853 298 P CB -0.102 31.548 31.700 -0.085 0.000 0.788 299 L N 0.083 121.338 121.223 0.054 0.000 1.989 299 L HA -0.196 4.143 4.340 -0.003 0.000 0.211 299 L C 2.038 179.031 176.870 0.205 0.000 1.071 299 L CA 2.107 57.003 54.840 0.094 0.000 0.749 299 L CB -0.980 41.085 42.059 0.011 0.000 0.890 299 L HN -0.170 nan 8.230 nan 0.000 0.431 300 K N -1.060 119.432 120.400 0.154 0.000 2.097 300 K HA -0.146 4.172 4.320 -0.003 0.000 0.205 300 K C 2.031 178.710 176.600 0.132 0.000 1.050 300 K CA 1.327 57.705 56.287 0.152 0.000 0.938 300 K CB -0.387 32.182 32.500 0.116 0.000 0.718 300 K HN 0.237 nan 8.250 nan 0.000 0.442 301 L N 1.397 122.704 121.223 0.139 0.000 2.017 301 L HA -0.150 4.188 4.340 -0.003 0.000 0.208 301 L C 2.244 179.178 176.870 0.107 0.000 1.073 301 L CA 1.825 56.743 54.840 0.129 0.000 0.745 301 L CB -0.737 41.436 42.059 0.190 0.000 0.894 301 L HN 0.117 nan 8.230 nan 0.000 0.432 302 A N -0.543 122.359 122.820 0.137 0.000 1.908 302 A HA -0.177 4.141 4.320 -0.003 0.000 0.218 302 A C 2.449 180.079 177.584 0.076 0.000 1.181 302 A CA 2.144 54.265 52.037 0.141 0.000 0.627 302 A CB -1.230 17.902 19.000 0.220 0.000 0.818 302 A HN 0.597 nan 8.150 nan 0.000 0.445 303 A N -0.215 122.645 122.820 0.067 0.000 1.858 303 A HA -0.178 4.140 4.320 -0.003 0.000 0.216 303 A C 2.151 179.668 177.584 -0.111 0.000 1.190 303 A CA 2.088 54.008 52.037 -0.195 0.000 0.617 303 A CB -0.566 18.327 19.000 -0.179 0.000 0.827 303 A HN 0.569 nan 8.150 nan 0.000 0.443 304 K N -0.460 119.924 120.400 -0.026 0.000 2.044 304 K HA -0.195 4.123 4.320 -0.003 0.000 0.210 304 K C 1.392 177.980 176.600 -0.021 0.000 1.049 304 K CA 1.751 58.028 56.287 -0.017 0.000 0.927 304 K CB -0.127 32.381 32.500 0.013 0.000 0.713 304 K HN 0.393 nan 8.250 nan 0.000 0.443 305 E N -0.652 119.545 120.200 -0.004 0.000 2.502 305 E HA 0.002 4.350 4.350 -0.003 0.000 0.194 305 E C 0.828 177.419 176.600 -0.016 0.000 1.062 305 E CA 0.796 57.195 56.400 -0.002 0.000 0.867 305 E CB 0.413 30.125 29.700 0.020 0.000 0.888 305 E HN 0.632 nan 8.360 nan 0.000 0.510 306 G N 2.452 111.226 108.800 -0.044 0.000 2.176 306 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.252 306 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.252 306 G C 0.085 174.964 174.900 -0.034 0.000 1.024 306 G CA 0.061 45.125 45.100 -0.060 0.000 0.755 306 G HN 0.024 nan 8.290 nan 0.000 0.507 307 K N 1.035 121.431 120.400 -0.008 0.000 2.187 307 K HA 0.336 4.654 4.320 -0.003 0.000 0.242 307 K C 1.656 178.290 176.600 0.056 0.000 1.179 307 K CA -0.793 55.509 56.287 0.025 0.000 1.097 307 K CB 0.202 32.727 32.500 0.043 0.000 1.634 307 K HN 0.216 nan 8.250 nan 0.000 0.335 308 I N 0.533 121.122 120.570 0.032 0.000 2.226 308 I HA -0.224 3.945 4.170 -0.003 0.000 0.245 308 I C 2.172 178.376 176.117 0.144 0.000 1.100 308 I CA 1.247 62.590 61.300 0.072 0.000 1.374 308 I CB -0.486 37.529 38.000 0.025 0.000 1.057 308 I HN 0.580 nan 8.210 nan 0.000 0.413 309 E N 0.935 121.181 120.200 0.077 0.000 2.051 309 E HA -0.226 4.122 4.350 -0.003 0.000 0.192 309 E C 2.415 179.051 176.600 0.059 0.000 0.991 309 E CA 1.131 57.566 56.400 0.058 0.000 0.799 309 E CB -0.028 29.678 29.700 0.009 0.000 0.748 309 E HN 0.427 nan 8.360 nan 0.000 0.449 310 I N 0.282 120.871 120.570 0.031 0.000 2.439 310 I HA -0.204 3.964 4.170 -0.003 0.000 0.251 310 I C 2.073 178.209 176.117 0.032 0.000 1.139 310 I CA 0.550 61.835 61.300 -0.025 0.000 1.438 310 I CB -0.086 37.849 38.000 -0.107 0.000 1.085 310 I HN 0.170 nan 8.210 nan 0.000 0.427 311 F N 1.683 121.609 119.950 -0.040 0.000 2.065 311 F HA -0.304 4.222 4.527 -0.003 0.000 0.298 311 F C 2.612 178.412 175.800 -0.001 0.000 1.112 311 F CA 2.067 60.055 58.000 -0.021 0.000 1.212 311 F CB -0.438 38.560 39.000 -0.003 0.000 0.975 311 F HN -0.104 nan 8.300 nan 0.000 0.476 312 R N -1.168 119.392 120.500 0.100 0.000 2.081 312 R HA -0.242 4.096 4.340 -0.003 0.000 0.235 312 R C 2.385 178.648 176.300 -0.061 0.000 1.131 312 R CA 1.855 57.955 56.100 -0.001 0.000 0.960 312 R CB -0.666 29.710 30.300 0.127 0.000 0.856 312 R HN 0.523 nan 8.270 nan 0.000 0.436 313 H N 0.165 119.171 119.070 -0.106 0.000 2.353 313 H HA -0.059 4.495 4.556 -0.003 0.000 0.300 313 H C 1.829 177.060 175.328 -0.161 0.000 1.090 313 H CA 2.219 58.194 56.048 -0.121 0.000 1.327 313 H CB -0.106 29.564 29.762 -0.154 0.000 1.383 313 H HN 0.185 nan 8.280 nan 0.000 0.508 314 I N -0.122 120.304 120.570 -0.239 0.000 2.226 314 I HA -0.265 3.903 4.170 -0.003 0.000 0.245 314 I C 2.284 178.223 176.117 -0.297 0.000 1.100 314 I CA 0.957 62.093 61.300 -0.273 0.000 1.374 314 I CB -0.279 37.591 38.000 -0.218 0.000 1.057 314 I HN 0.283 nan 8.210 nan 0.000 0.413 315 L N 0.238 121.254 121.223 -0.346 0.000 2.012 315 L HA -0.297 4.042 4.340 -0.003 0.000 0.210 315 L C 2.755 179.583 176.870 -0.069 0.000 1.073 315 L CA 1.744 56.439 54.840 -0.241 0.000 0.748 315 L CB -0.675 41.268 42.059 -0.194 0.000 0.891 315 L HN 0.402 nan 8.230 nan 0.000 0.431 316 Q N 0.169 119.915 119.800 -0.091 0.000 2.084 316 Q HA -0.232 4.106 4.340 -0.003 0.000 0.202 316 Q C 2.361 178.304 176.000 -0.095 0.000 0.978 316 Q CA 1.485 57.267 55.803 -0.035 0.000 0.844 316 Q CB 0.031 28.719 28.738 -0.084 0.000 0.898 316 Q HN 0.391 nan 8.270 nan 0.000 0.426 317 R N 0.202 120.553 120.500 -0.248 0.000 2.091 317 R HA -0.191 4.147 4.340 -0.003 0.000 0.238 317 R C 2.336 178.545 176.300 -0.151 0.000 1.136 317 R CA 1.754 57.733 56.100 -0.201 0.000 0.959 317 R CB -0.226 29.942 30.300 -0.220 0.000 0.856 317 R HN 0.452 nan 8.270 nan 0.000 0.437 318 E N 0.044 120.103 120.200 -0.234 0.000 2.047 318 E HA -0.178 4.170 4.350 -0.003 0.000 0.191 318 E C 1.668 178.063 176.600 -0.342 0.000 0.987 318 E CA 1.232 57.427 56.400 -0.341 0.000 0.799 318 E CB -0.073 29.293 29.700 -0.557 0.000 0.752 318 E HN 0.268 nan 8.360 nan 0.000 0.449 319 F N 0.864 120.766 119.950 -0.080 0.000 2.186 319 F HA -0.149 4.376 4.527 -0.003 0.000 0.299 319 F C 2.880 178.650 175.800 -0.050 0.000 1.090 319 F CA 1.100 59.063 58.000 -0.060 0.000 1.307 319 F CB -0.227 38.736 39.000 -0.062 0.000 1.019 319 F HN 0.135 nan 8.300 nan 0.000 0.489 320 S N -0.151 115.608 115.700 0.098 0.000 2.387 320 S HA -0.058 4.410 4.470 -0.003 0.000 0.226 320 S C 2.331 176.942 174.600 0.017 0.000 1.026 320 S CA 0.971 59.199 58.200 0.047 0.000 0.972 320 S CB -1.294 61.917 63.200 0.017 0.000 0.814 320 S HN 0.334 nan 8.310 nan 0.000 0.477 321 G N 1.496 110.288 108.800 -0.013 0.000 2.418 321 G HA2 0.095 4.053 3.960 -0.003 0.000 0.217 321 G HA3 0.095 4.053 3.960 -0.003 0.000 0.217 321 G C 1.670 176.561 174.900 -0.015 0.000 1.158 321 G CA 0.783 45.869 45.100 -0.023 0.000 0.771 321 G HN 0.770 nan 8.290 nan 0.000 0.545 322 A N 1.159 123.970 122.820 -0.015 0.000 1.898 322 A HA 0.324 4.642 4.320 -0.003 0.000 0.216 322 A C 2.804 180.403 177.584 0.026 0.000 1.181 322 A CA 2.142 54.181 52.037 0.002 0.000 0.620 322 A CB -0.762 18.244 19.000 0.010 0.000 0.819 322 A HN 0.745 nan 8.150 nan 0.000 0.442 323 A N -0.155 122.693 122.820 0.046 0.000 1.933 323 A HA 0.186 4.505 4.320 -0.003 0.000 0.218 323 A C 2.469 180.066 177.584 0.021 0.000 1.175 323 A CA 1.964 54.025 52.037 0.040 0.000 0.628 323 A CB -0.916 18.113 19.000 0.048 0.000 0.814 323 A HN 1.010 nan 8.150 nan 0.000 0.444 324 A N -1.126 121.703 122.820 0.015 0.000 1.902 324 A HA -0.042 4.276 4.320 -0.003 0.000 0.217 324 A C 2.173 179.760 177.584 0.005 0.000 1.181 324 A CA 2.286 54.328 52.037 0.008 0.000 0.623 324 A CB -1.424 17.579 19.000 0.004 0.000 0.818 324 A HN 1.042 nan 8.150 nan 0.000 0.443 325 H N -2.117 116.955 119.070 0.003 0.000 2.495 325 H HA 0.241 4.795 4.556 -0.003 0.000 0.287 325 H C 1.263 176.594 175.328 0.004 0.000 1.033 325 H CA 2.084 58.133 56.048 0.001 0.000 1.307 325 H CB -1.371 28.389 29.762 -0.003 0.000 1.401 325 H HN 1.113 nan 8.280 nan 0.000 0.555 326 H N 0.000 119.075 119.070 0.009 0.000 2.539 326 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 326 H CA 0.000 56.054 56.048 0.010 0.000 1.023 326 H CB 0.000 29.772 29.762 0.016 0.000 1.292 326 H HN 0.000 nan 8.280 nan 0.000 0.496