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 3eqr_1_B DATA FIRST_RESID 117 DATA SEQUENCE LTCLIGEKDL RLLEKLGDGS FGVVRRGEWD APSGKTVSVA VKCLKPDVLS DATA SEQUENCE QPEAMDDFIR EVNAMHSLDH RNLIRLYGVV LTPPMKMVTE LAPLGSLLDR DATA SEQUENCE LRKHQGHFLL GTLSRYAVQV AEGMGYLESK RFIHRDLAAR NLLLATRDLV DATA SEQUENCE KIGDFGLMRA LPQNDDHYVM XXXRKVPFAW CAPESLKTRT FSHASDTWMF DATA SEQUENCE GVTLWEMFTY GQEPWIGLNG SQILHKIDKE GERLPRPEDC PQDIYNVMVQ DATA SEQUENCE CWAHKPEDRP TFVALRDFLL EAQP 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 117 L HA 0.000 nan 4.340 nan 0.000 0.249 117 L C 0.000 176.934 176.870 0.107 0.000 1.165 117 L CA 0.000 54.879 54.840 0.065 0.000 0.813 117 L CB 0.000 42.090 42.059 0.052 0.000 0.961 118 T N 1.472 116.106 114.554 0.133 0.000 2.817 118 T HA 0.585 4.944 4.350 0.016 0.000 0.293 118 T C 0.345 175.138 174.700 0.155 0.000 0.964 118 T CA -0.103 62.097 62.100 0.166 0.000 1.085 118 T CB 1.223 70.249 68.868 0.264 0.000 0.921 118 T HN 0.733 nan 8.240 nan 0.000 0.502 119 C N 2.828 122.206 119.300 0.129 0.000 2.971 119 C HA 0.750 5.220 4.460 0.016 0.000 0.310 119 C C -0.265 174.773 174.990 0.080 0.000 1.285 119 C CA -1.464 57.626 59.018 0.119 0.000 1.593 119 C CB 0.072 27.915 27.740 0.172 0.000 2.076 119 C HN 0.831 nan 8.230 nan 0.000 0.472 120 L N 1.991 123.261 121.223 0.078 0.000 2.367 120 L HA 0.424 4.773 4.340 0.016 0.000 0.275 120 L C -0.100 176.822 176.870 0.088 0.000 1.129 120 L CA 0.189 55.067 54.840 0.063 0.000 0.839 120 L CB 0.434 42.526 42.059 0.055 0.000 1.133 120 L HN 0.624 nan 8.230 nan 0.000 0.453 121 I N 2.091 122.696 120.570 0.058 0.000 2.441 121 I HA 0.363 4.542 4.170 0.016 0.000 0.295 121 I C 0.735 176.901 176.117 0.081 0.000 0.994 121 I CA -0.397 60.956 61.300 0.089 0.000 1.144 121 I CB 1.905 39.873 38.000 -0.053 0.000 1.314 121 I HN 0.577 nan 8.210 nan 0.000 0.445 122 G N 3.220 112.091 108.800 0.118 0.000 2.395 122 G HA2 0.134 4.103 3.960 0.016 0.000 0.283 122 G HA3 0.134 4.103 3.960 0.016 0.000 0.283 122 G C 0.650 175.603 174.900 0.088 0.000 1.178 122 G CA -0.237 44.915 45.100 0.087 0.000 0.837 122 G HN 0.649 nan 8.290 nan 0.000 0.518 123 E N 0.998 121.234 120.200 0.059 0.000 2.147 123 E HA -0.221 4.139 4.350 0.016 0.000 0.199 123 E C 2.433 179.076 176.600 0.070 0.000 1.005 123 E CA 1.414 57.847 56.400 0.055 0.000 0.810 123 E CB 0.062 29.783 29.700 0.036 0.000 0.736 123 E HN 0.842 nan 8.360 nan 0.000 0.460 124 K N 0.173 120.615 120.400 0.069 0.000 2.439 124 K HA -0.077 4.252 4.320 0.016 0.000 0.197 124 K C 0.587 177.241 176.600 0.090 0.000 1.041 124 K CA 1.098 57.425 56.287 0.067 0.000 0.970 124 K CB 0.198 32.728 32.500 0.051 0.000 0.773 124 K HN -0.073 nan 8.250 nan 0.000 0.479 125 D N 0.822 121.302 120.400 0.134 0.000 2.340 125 D HA 0.098 4.748 4.640 0.016 0.000 0.217 125 D C -0.591 175.878 176.300 0.282 0.000 1.081 125 D CA 0.122 54.239 54.000 0.195 0.000 0.842 125 D CB 0.386 41.346 40.800 0.268 0.000 0.934 125 D HN 0.119 nan 8.370 nan 0.000 0.511 126 L N 0.488 121.828 121.223 0.196 0.000 2.436 126 L HA 0.347 4.697 4.340 0.016 0.000 0.268 126 L C -0.931 176.010 176.870 0.118 0.000 0.974 126 L CA -0.602 54.348 54.840 0.184 0.000 0.826 126 L CB 2.409 44.544 42.059 0.126 0.000 1.291 126 L HN -0.300 nan 8.230 nan 0.000 0.406 127 R N 5.501 126.070 120.500 0.114 0.000 2.409 127 R HA 0.622 4.971 4.340 0.016 0.000 0.313 127 R C -1.677 174.665 176.300 0.070 0.000 0.953 127 R CA -0.612 55.536 56.100 0.080 0.000 0.849 127 R CB 0.895 31.240 30.300 0.075 0.000 1.171 127 R HN 0.689 nan 8.270 nan 0.000 0.458 128 L N 6.116 127.371 121.223 0.054 0.000 2.326 128 L HA 0.391 4.740 4.340 0.016 0.000 0.278 128 L C 0.225 177.117 176.870 0.038 0.000 1.092 128 L CA -0.451 54.416 54.840 0.045 0.000 0.810 128 L CB 1.047 43.129 42.059 0.037 0.000 1.153 128 L HN 0.593 nan 8.230 nan 0.000 0.439 129 L N 1.060 122.304 121.223 0.035 0.000 2.876 129 L HA 0.400 4.750 4.340 0.016 0.000 0.227 129 L C 0.387 177.271 176.870 0.022 0.000 2.036 129 L CA -0.825 54.032 54.840 0.029 0.000 2.532 129 L CB 0.136 42.214 42.059 0.032 0.000 2.567 129 L HN 0.590 nan 8.230 nan 0.000 0.601 130 E N 2.014 122.225 120.200 0.019 0.000 2.390 130 E HA 0.038 4.398 4.350 0.016 0.000 0.261 130 E C -0.803 175.802 176.600 0.008 0.000 1.076 130 E CA -0.443 55.965 56.400 0.013 0.000 0.905 130 E CB 1.106 30.813 29.700 0.012 0.000 0.984 130 E HN 0.328 nan 8.360 nan 0.000 0.427 131 K N 2.716 123.118 120.400 0.004 0.000 2.368 131 K HA 0.071 4.400 4.320 0.016 0.000 0.282 131 K C 0.513 177.108 176.600 -0.008 0.000 1.035 131 K CA -0.188 56.097 56.287 -0.002 0.000 0.973 131 K CB 0.434 32.932 32.500 -0.003 0.000 0.957 131 K HN 0.624 nan 8.250 nan 0.000 0.474 132 L N 2.802 124.015 121.223 -0.017 0.000 2.470 132 L HA 0.320 4.669 4.340 0.016 0.000 0.219 132 L C 1.030 177.880 176.870 -0.034 0.000 1.071 132 L CA 0.290 55.115 54.840 -0.024 0.000 0.850 132 L CB 0.489 42.531 42.059 -0.029 0.000 1.040 132 L HN 1.006 nan 8.230 nan 0.000 0.475 133 G N -1.087 107.690 108.800 -0.039 0.000 2.327 133 G HA2 0.063 4.032 3.960 0.016 0.000 0.291 133 G HA3 0.063 4.032 3.960 0.016 0.000 0.291 133 G C -2.112 172.753 174.900 -0.058 0.000 1.290 133 G CA -0.760 44.311 45.100 -0.049 0.000 0.857 133 G HN -0.171 nan 8.290 nan 0.000 0.520 134 D N 0.484 120.843 120.400 -0.068 0.000 2.381 134 D HA 0.555 5.205 4.640 0.016 0.000 0.235 134 D C 0.606 176.836 176.300 -0.117 0.000 1.068 134 D CA 0.269 54.223 54.000 -0.078 0.000 0.832 134 D CB 1.666 42.433 40.800 -0.055 0.000 1.101 134 D HN 0.673 nan 8.370 nan 0.000 0.515 135 G N 0.377 109.078 108.800 -0.165 0.000 2.557 135 G HA2 0.305 4.275 3.960 0.016 0.000 0.302 135 G HA3 0.305 4.275 3.960 0.016 0.000 0.302 135 G C 1.190 175.934 174.900 -0.260 0.000 1.311 135 G CA -0.224 44.731 45.100 -0.241 0.000 1.030 135 G HN 0.358 nan 8.290 nan 0.000 0.509 136 S N 0.011 115.523 115.700 -0.313 0.000 2.435 136 S HA -0.339 4.140 4.470 0.016 0.000 0.250 136 S C 1.759 176.286 174.600 -0.123 0.000 1.065 136 S CA 2.558 60.622 58.200 -0.226 0.000 1.243 136 S CB -0.810 62.255 63.200 -0.224 0.000 1.158 136 S HN 1.030 nan 8.310 nan 0.000 0.430 137 F N 0.874 120.833 119.950 0.015 0.000 2.695 137 F HA 0.768 5.286 4.527 -0.015 0.000 0.303 137 F C 0.874 176.694 175.800 0.034 0.000 1.091 137 F CA -0.757 57.265 58.000 0.037 0.000 1.300 137 F CB -0.110 38.940 39.000 0.083 0.000 1.071 137 F HN 0.613 nan 8.300 nan 0.000 0.578 138 G N -0.148 108.652 108.800 0.001 0.000 2.321 138 G HA2 0.392 4.362 3.960 0.016 0.000 0.296 138 G HA3 0.392 4.362 3.960 0.016 0.000 0.296 138 G C -1.654 173.225 174.900 -0.035 0.000 1.287 138 G CA -0.530 44.610 45.100 0.065 0.000 0.846 138 G HN 0.009 nan 8.290 nan 0.000 0.508 139 V N -0.132 119.787 119.914 0.008 0.000 2.740 139 V HA 0.413 4.543 4.120 0.016 0.000 0.303 139 V C 0.446 176.524 176.094 -0.026 0.000 1.054 139 V CA -0.253 62.038 62.300 -0.014 0.000 1.106 139 V CB 1.268 33.095 31.823 0.006 0.000 0.957 139 V HN 0.598 nan 8.190 nan 0.000 0.486 140 V N 5.998 125.884 119.914 -0.046 0.000 2.417 140 V HA 0.548 4.678 4.120 0.016 0.000 0.291 140 V C 0.091 176.171 176.094 -0.024 0.000 1.024 140 V CA -0.693 61.580 62.300 -0.045 0.000 0.861 140 V CB 1.515 33.291 31.823 -0.078 0.000 0.985 140 V HN 0.852 nan 8.190 nan 0.000 0.436 141 R N 2.558 123.053 120.500 -0.008 0.000 2.803 141 R HA 0.597 4.947 4.340 0.016 0.000 0.276 141 R C -0.311 175.992 176.300 0.006 0.000 0.978 141 R CA -0.995 55.107 56.100 0.002 0.000 0.939 141 R CB 2.546 32.854 30.300 0.014 0.000 1.179 141 R HN 0.672 nan 8.270 nan 0.000 0.472 142 R N 0.262 120.769 120.500 0.011 0.000 2.641 142 R HA 0.367 4.717 4.340 0.016 0.000 0.269 142 R C -0.335 175.987 176.300 0.037 0.000 1.074 142 R CA 0.273 56.386 56.100 0.022 0.000 1.133 142 R CB 0.724 31.038 30.300 0.023 0.000 1.029 142 R HN 0.813 nan 8.270 nan 0.000 0.488 143 G N 1.335 110.168 108.800 0.056 0.000 2.727 143 G HA2 0.355 4.325 3.960 0.016 0.000 0.289 143 G HA3 0.355 4.325 3.960 0.016 0.000 0.289 143 G C -1.587 173.380 174.900 0.111 0.000 1.418 143 G CA -0.645 44.502 45.100 0.078 0.000 0.818 143 G HN 0.578 nan 8.290 nan 0.000 0.486 144 E N -0.727 119.552 120.200 0.132 0.000 2.222 144 E HA 0.382 4.741 4.350 0.016 0.000 0.267 144 E C -1.796 174.959 176.600 0.258 0.000 0.884 144 E CA -0.644 55.855 56.400 0.166 0.000 0.764 144 E CB 2.900 32.666 29.700 0.111 0.000 1.169 144 E HN 0.416 nan 8.360 nan 0.000 0.413 145 W N 3.051 124.386 121.300 0.059 0.000 2.600 145 W HA 0.325 4.998 4.660 0.022 0.000 0.325 145 W C -1.133 175.408 176.519 0.036 0.000 1.034 145 W CA -1.150 56.230 57.345 0.058 0.000 1.226 145 W CB 1.052 30.567 29.460 0.091 0.000 1.379 145 W HN 0.422 nan 8.180 nan 0.000 0.466 146 D N 4.992 125.360 120.400 -0.054 0.000 2.508 146 D HA 0.405 5.054 4.640 0.016 0.000 0.224 146 D C 0.503 176.412 176.300 -0.652 0.000 1.171 146 D CA 0.301 54.145 54.000 -0.260 0.000 1.006 146 D CB 0.367 41.125 40.800 -0.070 0.000 1.073 146 D HN 0.435 nan 8.370 nan 0.000 0.513 147 A N 3.450 125.627 122.820 -1.073 0.000 2.406 147 A HA 0.213 4.542 4.320 0.016 0.000 0.243 147 A C -0.869 176.355 177.584 -0.600 0.000 1.082 147 A CA -0.954 50.243 52.037 -1.400 0.000 0.786 147 A CB 0.294 18.446 19.000 -1.414 0.000 1.029 147 A HN 0.352 nan 8.150 nan 0.000 0.495 148 P HA -0.169 nan 4.420 nan 0.000 0.218 148 P C 1.236 178.436 177.300 -0.167 0.000 1.148 148 P CA 1.890 64.884 63.100 -0.177 0.000 0.822 148 P CB -0.183 31.472 31.700 -0.075 0.000 0.784 149 S N -1.531 114.042 115.700 -0.212 0.000 2.603 149 S HA 0.193 4.673 4.470 0.016 0.000 0.229 149 S C 1.659 176.169 174.600 -0.149 0.000 0.972 149 S CA 0.655 58.760 58.200 -0.158 0.000 0.935 149 S CB -1.399 61.705 63.200 -0.161 0.000 0.769 149 S HN 0.357 nan 8.310 nan 0.000 0.536 150 G N 0.083 108.778 108.800 -0.175 0.000 2.176 150 G HA2 -0.271 3.698 3.960 0.016 0.000 0.253 150 G HA3 -0.271 3.698 3.960 0.016 0.000 0.253 150 G C -0.028 174.786 174.900 -0.143 0.000 0.979 150 G CA 0.262 45.280 45.100 -0.137 0.000 0.641 150 G HN 0.698 nan 8.290 nan 0.000 0.530 151 K N 1.144 121.430 120.400 -0.189 0.000 2.130 151 K HA 0.659 4.988 4.320 0.016 0.000 0.268 151 K C 0.091 176.572 176.600 -0.198 0.000 0.983 151 K CA -0.100 56.089 56.287 -0.165 0.000 0.893 151 K CB 0.893 33.298 32.500 -0.159 0.000 1.066 151 K HN -0.001 nan 8.250 nan 0.000 0.450 152 T N 3.242 117.725 114.554 -0.118 0.000 2.728 152 T HA 0.334 4.693 4.350 0.016 0.000 0.296 152 T C -0.802 173.882 174.700 -0.028 0.000 0.940 152 T CA -0.591 61.460 62.100 -0.081 0.000 1.013 152 T CB 0.480 69.329 68.868 -0.032 0.000 0.912 152 T HN 0.232 nan 8.240 nan 0.000 0.484 153 V N 3.234 123.155 119.914 0.011 0.000 2.483 153 V HA 0.400 4.530 4.120 0.016 0.000 0.295 153 V C 0.603 176.825 176.094 0.213 0.000 1.035 153 V CA -0.874 61.495 62.300 0.116 0.000 0.896 153 V CB 1.933 33.851 31.823 0.159 0.000 0.986 153 V HN 0.856 nan 8.190 nan 0.000 0.447 154 S N 3.357 119.165 115.700 0.180 0.000 2.510 154 S HA 0.497 4.976 4.470 0.016 0.000 0.279 154 S C -0.305 174.424 174.600 0.215 0.000 1.284 154 S CA -0.338 57.961 58.200 0.164 0.000 1.059 154 S CB 0.288 63.556 63.200 0.114 0.000 0.901 154 S HN 0.911 nan 8.310 nan 0.000 0.491 155 V N 1.834 121.851 119.914 0.172 0.000 3.160 155 V HA 1.019 5.149 4.120 0.016 0.000 0.310 155 V C -0.354 175.763 176.094 0.039 0.000 1.181 155 V CA -1.140 61.236 62.300 0.127 0.000 1.047 155 V CB 1.381 33.311 31.823 0.178 0.000 1.068 155 V HN 0.934 nan 8.190 nan 0.000 0.441 156 A N 1.108 123.911 122.820 -0.028 0.000 2.337 156 A HA 0.925 5.255 4.320 0.016 0.000 0.329 156 A C -0.768 176.790 177.584 -0.044 0.000 1.146 156 A CA -0.733 51.283 52.037 -0.036 0.000 0.800 156 A CB 1.689 20.653 19.000 -0.060 0.000 1.220 156 A HN 1.519 nan 8.150 nan 0.000 0.472 157 V N 2.051 121.953 119.914 -0.020 0.000 2.525 157 V HA 0.419 4.548 4.120 0.016 0.000 0.299 157 V C -0.210 175.893 176.094 0.015 0.000 1.034 157 V CA -0.640 61.659 62.300 -0.002 0.000 0.863 157 V CB 1.596 33.428 31.823 0.016 0.000 0.999 157 V HN 0.933 nan 8.190 nan 0.000 0.423 158 K N 3.481 123.908 120.400 0.046 0.000 2.235 158 K HA 0.623 4.952 4.320 0.016 0.000 0.266 158 K C -1.038 175.720 176.600 0.264 0.000 0.980 158 K CA -0.270 56.056 56.287 0.064 0.000 0.849 158 K CB 1.130 33.577 32.500 -0.088 0.000 1.098 158 K HN 0.769 nan 8.250 nan 0.000 0.445 159 C N 4.711 124.147 119.300 0.225 0.000 2.319 159 C HA 0.410 4.880 4.460 0.016 0.000 0.335 159 C C -0.594 174.594 174.990 0.331 0.000 1.274 159 C CA -0.997 58.162 59.018 0.234 0.000 1.806 159 C CB 0.086 27.893 27.740 0.113 0.000 2.329 159 C HN 0.745 nan 8.230 nan 0.000 0.524 160 L N 4.320 125.667 121.223 0.207 0.000 2.262 160 L HA 0.333 4.682 4.340 0.016 0.000 0.288 160 L C 1.102 177.962 176.870 -0.017 0.000 1.035 160 L CA 0.301 55.180 54.840 0.066 0.000 0.820 160 L CB 0.201 42.077 42.059 -0.306 0.000 1.204 160 L HN 0.786 nan 8.230 nan 0.000 0.424 161 K N 5.248 125.663 120.400 0.025 0.000 1.980 161 K HA 0.165 4.494 4.320 0.016 0.000 0.208 161 K C -1.336 175.244 176.600 -0.034 0.000 1.043 161 K CA 0.245 56.532 56.287 -0.000 0.000 0.938 161 K CB -0.629 31.884 32.500 0.021 0.000 0.724 161 K HN 0.602 nan 8.250 nan 0.000 0.438 162 P HA 0.035 nan 4.420 nan 0.000 0.272 162 P C -1.176 176.073 177.300 -0.086 0.000 1.223 162 P CA -0.051 63.021 63.100 -0.047 0.000 0.784 162 P CB 0.770 32.450 31.700 -0.033 0.000 0.923 163 D N -0.573 119.781 120.400 -0.077 0.000 2.411 163 D HA 0.025 4.675 4.640 0.016 0.000 0.251 163 D C 1.169 177.412 176.300 -0.094 0.000 1.201 163 D CA -0.843 53.100 54.000 -0.095 0.000 0.996 163 D CB 0.168 40.925 40.800 -0.071 0.000 1.101 163 D HN 0.055 nan 8.370 nan 0.000 0.504 164 V N 0.154 120.008 119.914 -0.100 0.000 2.490 164 V HA -0.163 3.966 4.120 0.016 0.000 0.250 164 V C 1.748 177.810 176.094 -0.054 0.000 1.061 164 V CA 1.475 63.725 62.300 -0.084 0.000 1.064 164 V CB -0.746 31.027 31.823 -0.083 0.000 0.670 164 V HN 0.596 nan 8.190 nan 0.000 0.461 165 L N -0.462 120.733 121.223 -0.047 0.000 2.179 165 L HA -0.052 4.298 4.340 0.016 0.000 0.208 165 L C 2.649 179.503 176.870 -0.028 0.000 1.096 165 L CA 1.513 56.334 54.840 -0.033 0.000 0.779 165 L CB -0.517 41.525 42.059 -0.029 0.000 0.922 165 L HN 0.293 nan 8.230 nan 0.000 0.443 166 S N -1.014 114.667 115.700 -0.031 0.000 2.357 166 S HA -0.085 4.394 4.470 0.016 0.000 0.221 166 S C 0.820 175.407 174.600 -0.021 0.000 1.031 166 S CA 1.066 59.251 58.200 -0.024 0.000 0.982 166 S CB -0.028 63.157 63.200 -0.025 0.000 0.853 166 S HN 0.409 nan 8.310 nan 0.000 0.458 167 Q N 0.277 120.059 119.800 -0.029 0.000 2.891 167 Q HA 0.237 4.587 4.340 0.016 0.000 0.242 167 Q C -2.216 173.766 176.000 -0.030 0.000 0.959 167 Q CA -1.724 54.065 55.803 -0.023 0.000 0.707 167 Q CB 1.919 30.646 28.738 -0.018 0.000 1.283 167 Q HN 0.177 nan 8.270 nan 0.000 0.480 168 P HA -0.205 nan 4.420 nan 0.000 0.218 168 P C 0.613 177.907 177.300 -0.011 0.000 1.148 168 P CA 1.271 64.359 63.100 -0.020 0.000 0.822 168 P CB 0.511 32.204 31.700 -0.012 0.000 0.784 169 E N -0.231 119.968 120.200 -0.001 0.000 2.152 169 E HA -0.061 4.298 4.350 0.016 0.000 0.192 169 E C 2.144 178.754 176.600 0.016 0.000 0.983 169 E CA 0.966 57.373 56.400 0.012 0.000 0.818 169 E CB -0.338 29.373 29.700 0.018 0.000 0.758 169 E HN 0.182 nan 8.360 nan 0.000 0.467 170 A N 1.054 123.876 122.820 0.004 0.000 1.969 170 A HA -0.175 4.155 4.320 0.016 0.000 0.218 170 A C 2.073 179.630 177.584 -0.045 0.000 1.169 170 A CA 1.222 53.260 52.037 0.000 0.000 0.635 170 A CB -0.292 18.703 19.000 -0.008 0.000 0.810 170 A HN 0.155 nan 8.150 nan 0.000 0.445 171 M N 0.280 119.844 119.600 -0.060 0.000 2.099 171 M HA -0.085 4.404 4.480 0.016 0.000 0.262 171 M C 1.553 177.861 176.300 0.013 0.000 1.067 171 M CA 2.276 57.533 55.300 -0.071 0.000 1.124 171 M CB -0.728 31.823 32.600 -0.083 0.000 1.353 171 M HN 0.417 nan 8.290 nan 0.000 0.410 172 D N -0.384 120.025 120.400 0.015 0.000 2.133 172 D HA -0.244 4.406 4.640 0.016 0.000 0.195 172 D C 1.610 177.938 176.300 0.047 0.000 0.997 172 D CA 1.908 55.928 54.000 0.032 0.000 0.840 172 D CB -0.232 40.584 40.800 0.027 0.000 0.947 172 D HN 0.596 nan 8.370 nan 0.000 0.452 173 D N -1.662 118.770 120.400 0.052 0.000 2.117 173 D HA -0.153 4.496 4.640 0.016 0.000 0.198 173 D C 1.835 178.184 176.300 0.082 0.000 0.982 173 D CA 0.679 54.727 54.000 0.080 0.000 0.828 173 D CB -0.360 40.510 40.800 0.116 0.000 0.967 173 D HN 0.300 nan 8.370 nan 0.000 0.464 174 F N 0.767 120.593 119.950 -0.208 0.000 2.069 174 F HA -0.153 4.389 4.527 0.026 0.000 0.298 174 F C 1.968 177.674 175.800 -0.157 0.000 1.113 174 F CA 1.268 59.012 58.000 -0.426 0.000 1.214 174 F CB -0.128 38.471 39.000 -0.669 0.000 0.978 174 F HN -0.032 nan 8.300 nan 0.000 0.474 175 I N 0.512 121.125 120.570 0.072 0.000 2.179 175 I HA -0.265 3.914 4.170 0.016 0.000 0.242 175 I C 2.575 178.661 176.117 -0.051 0.000 1.088 175 I CA 1.425 62.734 61.300 0.015 0.000 1.357 175 I CB -1.388 36.659 38.000 0.079 0.000 1.051 175 I HN 0.223 nan 8.210 nan 0.000 0.409 176 R N 0.560 121.053 120.500 -0.011 0.000 2.091 176 R HA -0.228 4.122 4.340 0.016 0.000 0.238 176 R C 2.274 178.556 176.300 -0.029 0.000 1.136 176 R CA 1.862 57.963 56.100 0.001 0.000 0.959 176 R CB -0.150 30.165 30.300 0.025 0.000 0.856 176 R HN 0.395 nan 8.270 nan 0.000 0.437 177 E N -0.368 119.803 120.200 -0.047 0.000 2.077 177 E HA -0.159 4.201 4.350 0.016 0.000 0.193 177 E C 1.890 178.408 176.600 -0.137 0.000 0.989 177 E CA 1.294 57.659 56.400 -0.059 0.000 0.800 177 E CB 0.147 29.876 29.700 0.048 0.000 0.746 177 E HN 0.123 nan 8.360 nan 0.000 0.452 178 V N 1.974 121.745 119.914 -0.238 0.000 2.287 178 V HA -0.309 3.821 4.120 0.016 0.000 0.248 178 V C 2.014 178.047 176.094 -0.102 0.000 1.053 178 V CA 2.052 64.212 62.300 -0.234 0.000 1.027 178 V CB -0.605 31.015 31.823 -0.338 0.000 0.646 178 V HN 0.344 nan 8.190 nan 0.000 0.447 179 N N 0.320 118.980 118.700 -0.066 0.000 2.188 179 N HA -0.079 4.671 4.740 0.016 0.000 0.184 179 N C 1.855 177.398 175.510 0.055 0.000 1.018 179 N CA 1.554 54.612 53.050 0.013 0.000 0.858 179 N CB -0.533 37.968 38.487 0.024 0.000 0.989 179 N HN 0.496 nan 8.380 nan 0.000 0.426 180 A N 0.943 123.751 122.820 -0.020 0.000 1.933 180 A HA -0.057 4.273 4.320 0.016 0.000 0.218 180 A C 2.231 179.580 177.584 -0.391 0.000 1.175 180 A CA 1.204 53.144 52.037 -0.162 0.000 0.628 180 A CB -0.366 18.505 19.000 -0.214 0.000 0.814 180 A HN 0.194 nan 8.150 nan 0.000 0.444 181 M N -1.532 117.884 119.600 -0.305 0.000 2.388 181 M HA 0.017 4.506 4.480 0.016 0.000 0.265 181 M C 0.860 177.046 176.300 -0.189 0.000 1.088 181 M CA 0.231 55.300 55.300 -0.384 0.000 1.134 181 M CB -0.267 32.112 32.600 -0.369 0.000 1.384 181 M HN 0.589 nan 8.290 nan 0.000 0.447 182 H N 1.373 120.359 119.070 -0.140 0.000 3.192 182 H HA -0.059 4.506 4.556 0.015 0.000 0.295 182 H C 0.910 176.227 175.328 -0.018 0.000 0.943 182 H CA 0.917 56.928 56.048 -0.061 0.000 1.416 182 H CB 0.443 30.188 29.762 -0.028 0.000 1.434 182 H HN 0.395 nan 8.280 nan 0.000 0.565 183 S N 2.320 117.693 115.700 -0.546 0.000 3.261 183 S HA -0.222 4.258 4.470 0.016 0.000 0.287 183 S C -0.119 174.419 174.600 -0.103 0.000 1.281 183 S CA 0.935 58.900 58.200 -0.391 0.000 1.053 183 S CB -2.320 60.572 63.200 -0.513 0.000 1.251 183 S HN 0.629 nan 8.310 nan 0.000 0.659 184 L N 1.473 122.652 121.223 -0.073 0.000 2.416 184 L HA 0.561 4.911 4.340 0.016 0.000 0.272 184 L C 0.328 177.207 176.870 0.015 0.000 1.161 184 L CA 0.304 55.180 54.840 0.060 0.000 0.845 184 L CB 0.500 42.521 42.059 -0.063 0.000 1.119 184 L HN 0.384 nan 8.230 nan 0.000 0.464 185 D N 1.917 122.347 120.400 0.050 0.000 2.323 185 D HA 0.311 4.961 4.640 0.016 0.000 0.242 185 D C -1.147 174.972 176.300 -0.301 0.000 1.347 185 D CA -0.329 53.629 54.000 -0.071 0.000 0.988 185 D CB 0.582 41.385 40.800 0.005 0.000 1.314 185 D HN 0.530 nan 8.370 nan 0.000 0.564 186 H N 0.833 119.636 119.070 -0.445 0.000 2.974 186 H HA 0.319 4.885 4.556 0.015 0.000 0.366 186 H C 1.068 176.255 175.328 -0.235 0.000 1.155 186 H CA -0.773 54.967 56.048 -0.514 0.000 1.186 186 H CB 1.509 30.713 29.762 -0.930 0.000 1.799 186 H HN 0.151 nan 8.280 nan 0.000 0.541 187 R N 2.294 122.554 120.500 -0.399 0.000 2.193 187 R HA -0.063 4.286 4.340 0.016 0.000 0.229 187 R C -0.383 175.942 176.300 0.043 0.000 1.110 187 R CA 1.950 57.961 56.100 -0.148 0.000 0.988 187 R CB -0.262 29.924 30.300 -0.189 0.000 0.871 187 R HN 0.512 nan 8.270 nan 0.000 0.458 188 N N 0.257 119.137 118.700 0.300 0.000 2.273 188 N HA 0.263 5.012 4.740 0.016 0.000 0.231 188 N C -1.092 174.500 175.510 0.136 0.000 1.134 188 N CA -0.181 52.995 53.050 0.211 0.000 0.856 188 N CB 0.726 39.344 38.487 0.218 0.000 1.068 188 N HN 0.070 nan 8.380 nan 0.000 0.510 189 L N 0.838 122.141 121.223 0.132 0.000 2.410 189 L HA 0.490 4.839 4.340 0.016 0.000 0.270 189 L C -0.358 176.582 176.870 0.117 0.000 0.983 189 L CA -1.079 53.862 54.840 0.168 0.000 0.822 189 L CB 2.024 44.157 42.059 0.124 0.000 1.285 189 L HN -0.031 nan 8.230 nan 0.000 0.409 190 I N 2.791 123.475 120.570 0.189 0.000 2.741 190 I HA -0.018 4.161 4.170 0.016 0.000 0.288 190 I C 0.685 176.790 176.117 -0.020 0.000 1.192 190 I CA 0.556 61.904 61.300 0.081 0.000 1.426 190 I CB 0.244 38.311 38.000 0.110 0.000 1.367 190 I HN 0.692 nan 8.210 nan 0.000 0.563 191 R N 5.981 126.420 120.500 -0.101 0.000 2.297 191 R HA 0.361 4.710 4.340 0.016 0.000 0.308 191 R C -0.730 175.446 176.300 -0.207 0.000 1.029 191 R CA -0.778 55.254 56.100 -0.113 0.000 0.929 191 R CB 0.970 31.280 30.300 0.018 0.000 1.046 191 R HN 0.459 nan 8.270 nan 0.000 0.461 192 L N 5.488 126.630 121.223 -0.135 0.000 2.360 192 L HA 0.136 4.485 4.340 0.016 0.000 0.276 192 L C -0.411 176.497 176.870 0.063 0.000 1.121 192 L CA 0.290 55.063 54.840 -0.111 0.000 0.845 192 L CB 0.678 42.680 42.059 -0.096 0.000 1.143 192 L HN 0.724 nan 8.230 nan 0.000 0.452 193 Y N 3.936 124.171 120.300 -0.109 0.000 2.389 193 Y HA 0.526 5.085 4.550 0.016 0.000 0.292 193 Y C 1.328 177.101 175.900 -0.212 0.000 1.117 193 Y CA -0.229 57.791 58.100 -0.133 0.000 1.195 193 Y CB -0.176 38.145 38.460 -0.232 0.000 1.076 193 Y HN 0.645 nan 8.280 nan 0.000 0.548 194 G N -1.056 107.681 108.800 -0.105 0.000 2.441 194 G HA2 0.491 4.460 3.960 0.016 0.000 0.294 194 G HA3 0.491 4.460 3.960 0.016 0.000 0.294 194 G C -1.961 172.874 174.900 -0.107 0.000 1.393 194 G CA -0.175 44.842 45.100 -0.138 0.000 0.796 194 G HN 0.161 nan 8.290 nan 0.000 0.494 195 V N -2.599 117.287 119.914 -0.047 0.000 2.841 195 V HA 0.851 4.980 4.120 0.016 0.000 0.310 195 V C -0.724 175.395 176.094 0.043 0.000 1.090 195 V CA -1.076 61.243 62.300 0.032 0.000 0.930 195 V CB 1.560 33.435 31.823 0.087 0.000 1.014 195 V HN 0.881 nan 8.190 nan 0.000 0.425 196 V N 5.519 125.477 119.914 0.074 0.000 2.328 196 V HA 0.372 4.502 4.120 0.016 0.000 0.278 196 V C 0.792 176.906 176.094 0.033 0.000 1.021 196 V CA -0.192 62.134 62.300 0.042 0.000 0.838 196 V CB 1.221 33.059 31.823 0.024 0.000 0.999 196 V HN 0.900 nan 8.190 nan 0.000 0.447 197 L N 3.377 124.607 121.223 0.013 0.000 2.607 197 L HA 0.123 4.472 4.340 0.016 0.000 0.228 197 L C 1.268 178.100 176.870 -0.064 0.000 1.123 197 L CA 0.161 54.984 54.840 -0.029 0.000 0.890 197 L CB 0.014 42.073 42.059 0.000 0.000 1.103 197 L HN 0.785 nan 8.230 nan 0.000 0.468 198 T N -1.053 113.476 114.554 -0.042 0.000 2.913 198 T HA 0.307 4.667 4.350 0.016 0.000 0.297 198 T C -2.435 172.222 174.700 -0.071 0.000 1.029 198 T CA -1.706 60.367 62.100 -0.045 0.000 1.104 198 T CB 1.031 69.888 68.868 -0.019 0.000 0.964 198 T HN -0.110 nan 8.240 nan 0.000 0.532 199 P HA 0.318 nan 4.420 nan 0.000 0.279 199 P C -2.454 174.812 177.300 -0.056 0.000 1.239 199 P CA -1.663 61.383 63.100 -0.089 0.000 0.789 199 P CB -0.267 31.383 31.700 -0.083 0.000 0.933 200 P HA 0.243 nan 4.420 nan 0.000 0.276 200 P C 0.048 177.292 177.300 -0.094 0.000 1.243 200 P CA 0.032 63.087 63.100 -0.076 0.000 0.768 200 P CB 0.501 32.179 31.700 -0.037 0.000 0.856 201 M N 2.781 122.262 119.600 -0.199 0.000 2.248 201 M HA 0.147 4.637 4.480 0.016 0.000 0.337 201 M C 0.668 176.916 176.300 -0.086 0.000 1.121 201 M CA 0.805 55.948 55.300 -0.262 0.000 1.155 201 M CB 0.299 32.478 32.600 -0.701 0.000 1.514 201 M HN 0.252 nan 8.290 nan 0.000 0.452 202 K N 2.280 122.743 120.400 0.104 0.000 2.477 202 K HA 0.635 4.964 4.320 0.016 0.000 0.255 202 K C -1.369 175.444 176.600 0.356 0.000 0.952 202 K CA -0.627 55.814 56.287 0.255 0.000 0.826 202 K CB 2.522 35.090 32.500 0.115 0.000 1.331 202 K HN 0.590 nan 8.250 nan 0.000 0.437 203 M N 2.055 121.843 119.600 0.314 0.000 2.336 203 M HA 0.375 4.864 4.480 0.016 0.000 0.342 203 M C -0.929 175.376 176.300 0.009 0.000 1.128 203 M CA -1.050 54.316 55.300 0.110 0.000 1.016 203 M CB 1.899 34.542 32.600 0.072 0.000 1.665 203 M HN 0.200 nan 8.290 nan 0.000 0.445 204 V N 2.319 122.180 119.914 -0.088 0.000 2.409 204 V HA 0.591 4.721 4.120 0.016 0.000 0.291 204 V C 0.055 176.019 176.094 -0.217 0.000 1.020 204 V CA -0.517 61.683 62.300 -0.167 0.000 0.848 204 V CB 1.650 33.280 31.823 -0.321 0.000 0.990 204 V HN 0.993 nan 8.190 nan 0.000 0.430 205 T N 0.589 114.986 114.554 -0.260 0.000 2.907 205 T HA 0.589 4.949 4.350 0.016 0.000 0.290 205 T C -0.207 174.056 174.700 -0.728 0.000 1.066 205 T CA -0.744 61.073 62.100 -0.472 0.000 1.012 205 T CB 1.860 70.561 68.868 -0.278 0.000 1.184 205 T HN 0.755 nan 8.240 nan 0.000 0.522 206 E N 0.235 119.769 120.200 -1.110 0.000 2.534 206 E HA 0.078 4.438 4.350 0.016 0.000 0.264 206 E C -0.955 175.505 176.600 -0.234 0.000 0.981 206 E CA -0.546 55.460 56.400 -0.656 0.000 0.948 206 E CB 0.353 29.814 29.700 -0.398 0.000 0.934 206 E HN 0.566 nan 8.360 nan 0.000 0.459 207 L N 3.890 125.069 121.223 -0.073 0.000 2.289 207 L HA 0.456 4.806 4.340 0.016 0.000 0.285 207 L C -0.756 176.105 176.870 -0.014 0.000 1.049 207 L CA -0.094 54.729 54.840 -0.029 0.000 0.804 207 L CB 1.296 43.367 42.059 0.020 0.000 1.195 207 L HN 0.584 nan 8.230 nan 0.000 0.428 208 A N 6.618 129.424 122.820 -0.025 0.000 2.366 208 A HA 0.576 4.906 4.320 0.016 0.000 0.322 208 A C -1.870 175.711 177.584 -0.005 0.000 1.397 208 A CA -1.177 50.851 52.037 -0.015 0.000 0.984 208 A CB -0.070 18.910 19.000 -0.033 0.000 1.149 208 A HN 0.763 nan 8.150 nan 0.000 0.540 209 P HA -0.087 nan 4.420 nan 0.000 0.220 209 P C 0.989 178.301 177.300 0.020 0.000 1.148 209 P CA 0.869 63.980 63.100 0.019 0.000 0.803 209 P CB 0.169 31.886 31.700 0.029 0.000 0.782 210 L N -2.629 118.607 121.223 0.021 0.000 2.558 210 L HA 0.226 4.575 4.340 0.016 0.000 0.225 210 L C 1.443 178.325 176.870 0.021 0.000 1.128 210 L CA 0.354 55.215 54.840 0.035 0.000 0.868 210 L CB -0.978 41.116 42.059 0.058 0.000 1.006 210 L HN 0.115 nan 8.230 nan 0.000 0.454 211 G N 0.273 109.070 108.800 -0.005 0.000 2.512 211 G HA2 -0.314 3.656 3.960 0.016 0.000 0.240 211 G HA3 -0.314 3.656 3.960 0.016 0.000 0.240 211 G C -0.020 174.854 174.900 -0.043 0.000 1.246 211 G CA -0.082 45.004 45.100 -0.023 0.000 0.919 211 G HN 0.264 nan 8.290 nan 0.000 0.577 212 S N -0.101 115.570 115.700 -0.049 0.000 2.498 212 S HA 0.299 4.778 4.470 0.016 0.000 0.281 212 S C 1.598 176.149 174.600 -0.082 0.000 1.265 212 S CA 0.529 58.684 58.200 -0.074 0.000 1.071 212 S CB 0.936 64.095 63.200 -0.068 0.000 0.894 212 S HN 1.839 nan 8.310 nan 0.000 0.491 213 L N 6.323 127.467 121.223 -0.131 0.000 2.056 213 L HA 0.059 4.408 4.340 0.016 0.000 0.207 213 L C 1.993 178.750 176.870 -0.188 0.000 1.078 213 L CA 1.763 56.490 54.840 -0.188 0.000 0.749 213 L CB -1.009 40.883 42.059 -0.278 0.000 0.901 213 L HN 0.795 nan 8.230 nan 0.000 0.433 214 L N -0.121 121.018 121.223 -0.140 0.000 2.013 214 L HA -0.249 4.100 4.340 0.016 0.000 0.212 214 L C 2.122 178.940 176.870 -0.085 0.000 1.073 214 L CA 2.057 56.834 54.840 -0.105 0.000 0.753 214 L CB -1.170 40.852 42.059 -0.062 0.000 0.890 214 L HN 0.353 nan 8.230 nan 0.000 0.432 215 D N -0.602 119.755 120.400 -0.071 0.000 2.123 215 D HA -0.181 4.469 4.640 0.016 0.000 0.196 215 D C 2.344 178.602 176.300 -0.069 0.000 0.992 215 D CA 1.333 55.297 54.000 -0.060 0.000 0.833 215 D CB -0.055 40.716 40.800 -0.048 0.000 0.954 215 D HN 0.400 nan 8.370 nan 0.000 0.455 216 R N 0.034 120.509 120.500 -0.040 0.000 2.090 216 R HA 0.035 4.385 4.340 0.016 0.000 0.228 216 R C 2.599 178.947 176.300 0.080 0.000 1.110 216 R CA 0.356 56.489 56.100 0.055 0.000 0.973 216 R CB -0.250 30.224 30.300 0.289 0.000 0.869 216 R HN 0.191 nan 8.270 nan 0.000 0.440 217 L N 0.262 121.397 121.223 -0.146 0.000 2.042 217 L HA -0.224 4.125 4.340 0.016 0.000 0.210 217 L C 2.488 179.382 176.870 0.040 0.000 1.076 217 L CA 1.591 56.355 54.840 -0.126 0.000 0.749 217 L CB -0.342 41.593 42.059 -0.206 0.000 0.893 217 L HN 0.148 nan 8.230 nan 0.000 0.432 218 R N -0.297 120.193 120.500 -0.016 0.000 2.115 218 R HA -0.121 4.229 4.340 0.016 0.000 0.230 218 R C 2.293 178.565 176.300 -0.047 0.000 1.111 218 R CA 1.073 57.166 56.100 -0.012 0.000 0.976 218 R CB -0.054 30.232 30.300 -0.023 0.000 0.870 218 R HN 0.330 nan 8.270 nan 0.000 0.445 219 K N -0.949 119.375 120.400 -0.127 0.000 2.044 219 K HA -0.046 4.283 4.320 0.016 0.000 0.204 219 K C 1.245 177.761 176.600 -0.139 0.000 1.049 219 K CA 1.185 57.322 56.287 -0.250 0.000 0.945 219 K CB 0.113 32.244 32.500 -0.615 0.000 0.724 219 K HN 0.369 nan 8.250 nan 0.000 0.440 220 H N 0.051 119.186 119.070 0.108 0.000 2.652 220 H HA 0.170 4.736 4.556 0.016 0.000 0.274 220 H C 0.669 176.053 175.328 0.093 0.000 1.021 220 H CA -0.440 55.658 56.048 0.083 0.000 1.187 220 H CB 0.636 30.462 29.762 0.106 0.000 1.505 220 H HN 0.160 nan 8.280 nan 0.000 0.530 221 Q N 0.012 119.896 119.800 0.140 0.000 2.741 221 Q HA -0.334 4.015 4.340 0.016 0.000 0.459 221 Q C 2.185 178.017 176.000 -0.280 0.000 0.679 221 Q CA 2.002 57.651 55.803 -0.256 0.000 1.019 221 Q CB -1.438 26.996 28.738 -0.506 0.000 1.489 221 Q HN 0.652 nan 8.270 nan 0.000 1.097 222 G N -0.530 108.118 108.800 -0.252 0.000 2.559 222 G HA2 -0.230 3.739 3.960 0.016 0.000 0.216 222 G HA3 -0.230 3.739 3.960 0.016 0.000 0.216 222 G C 0.897 175.806 174.900 0.016 0.000 1.126 222 G CA 0.808 45.834 45.100 -0.123 0.000 0.778 222 G HN 0.550 nan 8.290 nan 0.000 0.543 223 H N -0.711 118.292 119.070 -0.113 0.000 2.457 223 H HA -0.013 4.552 4.556 0.015 0.000 0.297 223 H C 0.051 175.162 175.328 -0.362 0.000 1.092 223 H CA 0.416 56.287 56.048 -0.294 0.000 1.309 223 H CB 0.022 29.501 29.762 -0.471 0.000 1.382 223 H HN 0.326 nan 8.280 nan 0.000 0.535 224 F N 1.571 121.567 119.950 0.077 0.000 2.303 224 F HA 0.226 4.762 4.527 0.016 0.000 0.368 224 F C -0.158 175.658 175.800 0.026 0.000 1.105 224 F CA -0.563 57.457 58.000 0.034 0.000 1.153 224 F CB 0.419 39.494 39.000 0.124 0.000 1.362 224 F HN -0.101 nan 8.300 nan 0.000 0.511 225 L N 3.137 124.390 121.223 0.050 0.000 2.464 225 L HA 0.119 4.469 4.340 0.016 0.000 0.264 225 L C 1.594 178.473 176.870 0.016 0.000 1.199 225 L CA -0.299 54.561 54.840 0.033 0.000 0.818 225 L CB 0.539 42.582 42.059 -0.027 0.000 1.102 225 L HN 0.645 nan 8.230 nan 0.000 0.473 226 L N 1.196 122.449 121.223 0.050 0.000 2.127 226 L HA -0.161 4.189 4.340 0.016 0.000 0.211 226 L C 2.348 179.256 176.870 0.063 0.000 1.089 226 L CA 1.461 56.351 54.840 0.085 0.000 0.757 226 L CB -0.852 41.314 42.059 0.178 0.000 0.899 226 L HN 0.981 nan 8.230 nan 0.000 0.434 227 G N -0.538 108.274 108.800 0.019 0.000 2.418 227 G HA2 -0.215 3.754 3.960 0.016 0.000 0.217 227 G HA3 -0.215 3.754 3.960 0.016 0.000 0.217 227 G C 1.580 176.434 174.900 -0.077 0.000 1.158 227 G CA 1.220 46.316 45.100 -0.006 0.000 0.771 227 G HN 0.315 nan 8.290 nan 0.000 0.545 228 T N 1.504 115.967 114.554 -0.151 0.000 2.777 228 T HA -0.009 4.350 4.350 0.016 0.000 0.266 228 T C 2.423 176.780 174.700 -0.570 0.000 1.040 228 T CA 0.827 62.719 62.100 -0.346 0.000 1.141 228 T CB -0.193 68.494 68.868 -0.301 0.000 0.868 228 T HN 0.152 nan 8.240 nan 0.000 0.444 229 L N 1.006 122.009 121.223 -0.367 0.000 2.083 229 L HA -0.086 4.263 4.340 0.016 0.000 0.209 229 L C 2.867 179.684 176.870 -0.089 0.000 1.083 229 L CA 0.964 55.576 54.840 -0.380 0.000 0.752 229 L CB -0.673 40.922 42.059 -0.774 0.000 0.899 229 L HN 0.242 nan 8.230 nan 0.000 0.433 230 S N -0.381 115.363 115.700 0.074 0.000 2.368 230 S HA -0.165 4.315 4.470 0.016 0.000 0.225 230 S C 2.052 176.730 174.600 0.129 0.000 1.030 230 S CA 1.108 59.426 58.200 0.197 0.000 0.999 230 S CB -0.236 63.070 63.200 0.177 0.000 0.844 230 S HN 0.342 nan 8.310 nan 0.000 0.459 231 R N -0.121 120.398 120.500 0.032 0.000 2.081 231 R HA -0.081 4.268 4.340 0.016 0.000 0.235 231 R C 2.124 178.540 176.300 0.193 0.000 1.131 231 R CA 1.494 57.634 56.100 0.066 0.000 0.960 231 R CB -0.390 29.904 30.300 -0.011 0.000 0.856 231 R HN 0.389 nan 8.270 nan 0.000 0.436 232 Y N 0.086 120.432 120.300 0.077 0.000 2.181 232 Y HA -0.137 4.424 4.550 0.017 0.000 0.288 232 Y C 2.421 178.378 175.900 0.095 0.000 1.146 232 Y CA 0.649 58.784 58.100 0.059 0.000 1.164 232 Y CB -1.032 37.428 38.460 -0.001 0.000 0.982 232 Y HN 0.119 nan 8.280 nan 0.000 0.515 233 A N -0.414 122.580 122.820 0.290 0.000 1.933 233 A HA -0.103 4.226 4.320 0.016 0.000 0.218 233 A C 2.538 180.355 177.584 0.389 0.000 1.175 233 A CA 1.720 53.937 52.037 0.299 0.000 0.628 233 A CB -1.121 18.065 19.000 0.310 0.000 0.814 233 A HN 0.238 nan 8.150 nan 0.000 0.444 234 V N -0.077 120.010 119.914 0.289 0.000 2.295 234 V HA -0.324 3.805 4.120 0.016 0.000 0.246 234 V C 2.659 178.892 176.094 0.231 0.000 1.049 234 V CA 2.326 64.769 62.300 0.239 0.000 1.024 234 V CB -0.858 31.068 31.823 0.172 0.000 0.648 234 V HN 0.647 nan 8.190 nan 0.000 0.447 235 Q N -0.643 119.293 119.800 0.226 0.000 2.079 235 Q HA -0.152 4.198 4.340 0.016 0.000 0.200 235 Q C 2.341 178.452 176.000 0.184 0.000 0.974 235 Q CA 1.767 57.688 55.803 0.197 0.000 0.840 235 Q CB -0.286 28.563 28.738 0.185 0.000 0.898 235 Q HN 0.563 nan 8.270 nan 0.000 0.430 236 V N 1.155 121.201 119.914 0.220 0.000 2.287 236 V HA -0.317 3.812 4.120 0.016 0.000 0.248 236 V C 2.317 178.588 176.094 0.295 0.000 1.053 236 V CA 1.931 64.375 62.300 0.240 0.000 1.027 236 V CB -1.128 30.860 31.823 0.274 0.000 0.646 236 V HN 0.411 nan 8.190 nan 0.000 0.447 237 A N -0.635 122.433 122.820 0.413 0.000 1.940 237 A HA -0.276 4.053 4.320 0.016 0.000 0.219 237 A C 2.203 179.838 177.584 0.085 0.000 1.176 237 A CA 2.092 54.248 52.037 0.199 0.000 0.631 237 A CB -0.492 18.572 19.000 0.107 0.000 0.814 237 A HN 0.636 nan 8.150 nan 0.000 0.446 238 E N -0.848 119.413 120.200 0.102 0.000 2.047 238 E HA -0.071 4.288 4.350 0.016 0.000 0.191 238 E C 2.209 178.714 176.600 -0.158 0.000 0.987 238 E CA 0.738 57.181 56.400 0.071 0.000 0.799 238 E CB -0.392 29.427 29.700 0.197 0.000 0.752 238 E HN 0.593 nan 8.360 nan 0.000 0.449 239 G N 1.071 109.744 108.800 -0.211 0.000 2.476 239 G HA2 -0.283 3.687 3.960 0.016 0.000 0.218 239 G HA3 -0.283 3.687 3.960 0.016 0.000 0.218 239 G C 1.477 176.216 174.900 -0.268 0.000 1.164 239 G CA 0.939 45.803 45.100 -0.392 0.000 0.768 239 G HN 0.097 nan 8.290 nan 0.000 0.560 240 M N 0.959 120.385 119.600 -0.290 0.000 2.200 240 M HA 0.060 4.550 4.480 0.016 0.000 0.265 240 M C 2.850 178.850 176.300 -0.500 0.000 1.066 240 M CA 1.149 56.109 55.300 -0.567 0.000 1.127 240 M CB -1.566 30.259 32.600 -1.291 0.000 1.379 240 M HN 0.279 nan 8.290 nan 0.000 0.420 241 G N -1.344 107.302 108.800 -0.258 0.000 2.422 241 G HA2 -0.279 3.691 3.960 0.016 0.000 0.218 241 G HA3 -0.279 3.691 3.960 0.016 0.000 0.218 241 G C 1.551 176.434 174.900 -0.030 0.000 1.146 241 G CA 0.592 45.661 45.100 -0.052 0.000 0.769 241 G HN 0.450 nan 8.290 nan 0.000 0.547 242 Y N 1.092 121.287 120.300 -0.175 0.000 2.145 242 Y HA -0.031 4.528 4.550 0.015 0.000 0.286 242 Y C 2.592 178.467 175.900 -0.041 0.000 1.145 242 Y CA 1.405 59.436 58.100 -0.114 0.000 1.148 242 Y CB -0.221 38.090 38.460 -0.249 0.000 0.981 242 Y HN 0.108 nan 8.280 nan 0.000 0.507 243 L N 0.202 121.456 121.223 0.053 0.000 2.042 243 L HA -0.235 4.115 4.340 0.016 0.000 0.210 243 L C 2.570 179.495 176.870 0.092 0.000 1.076 243 L CA 1.972 56.880 54.840 0.113 0.000 0.749 243 L CB -0.695 41.463 42.059 0.164 0.000 0.893 243 L HN 0.311 nan 8.230 nan 0.000 0.432 244 E N 0.250 120.428 120.200 -0.036 0.000 2.085 244 E HA -0.258 4.101 4.350 0.016 0.000 0.194 244 E C 2.290 178.773 176.600 -0.195 0.000 0.994 244 E CA 1.673 57.949 56.400 -0.207 0.000 0.801 244 E CB 0.037 29.570 29.700 -0.278 0.000 0.743 244 E HN 0.517 nan 8.360 nan 0.000 0.453 245 S N 0.174 115.784 115.700 -0.149 0.000 2.419 245 S HA -0.097 4.382 4.470 0.016 0.000 0.233 245 S C 1.565 176.076 174.600 -0.148 0.000 1.016 245 S CA 0.834 58.950 58.200 -0.140 0.000 0.974 245 S CB -0.102 63.018 63.200 -0.133 0.000 0.786 245 S HN 0.149 nan 8.310 nan 0.000 0.492 246 K N 0.713 121.016 120.400 -0.161 0.000 2.437 246 K HA 0.278 4.607 4.320 0.016 0.000 0.198 246 K C -0.023 176.455 176.600 -0.202 0.000 1.024 246 K CA -0.177 56.022 56.287 -0.146 0.000 1.148 246 K CB 0.040 32.491 32.500 -0.081 0.000 0.860 246 K HN 0.313 nan 8.250 nan 0.000 0.515 247 R N -0.278 120.174 120.500 -0.079 0.000 3.878 247 R HA -0.155 4.194 4.340 0.016 0.000 0.330 247 R C -0.851 175.408 176.300 -0.069 0.000 1.186 247 R CA 0.515 56.604 56.100 -0.019 0.000 0.885 247 R CB -1.971 28.258 30.300 -0.119 0.000 1.377 247 R HN 0.044 nan 8.270 nan 0.000 0.523 248 F N 1.377 121.426 119.950 0.164 0.000 2.394 248 F HA 0.418 4.956 4.527 0.017 0.000 0.340 248 F C 1.254 177.161 175.800 0.179 0.000 1.105 248 F CA -1.120 56.948 58.000 0.114 0.000 1.124 248 F CB 0.844 39.884 39.000 0.067 0.000 1.145 248 F HN -0.003 nan 8.300 nan 0.000 0.505 249 I N 0.925 121.654 120.570 0.264 0.000 2.377 249 I HA 0.351 4.531 4.170 0.016 0.000 0.293 249 I C 0.727 176.954 176.117 0.183 0.000 0.987 249 I CA -0.530 60.887 61.300 0.194 0.000 1.185 249 I CB 1.554 39.585 38.000 0.053 0.000 1.341 249 I HN 0.651 nan 8.210 nan 0.000 0.455 250 H N 6.249 125.400 119.070 0.134 0.000 2.355 250 H HA 0.117 4.683 4.556 0.017 0.000 0.303 250 H C 0.835 176.171 175.328 0.013 0.000 1.061 250 H CA 1.540 57.633 56.048 0.075 0.000 1.368 250 H CB 0.439 30.245 29.762 0.074 0.000 1.412 250 H HN 0.836 nan 8.280 nan 0.000 0.523 251 R N -0.538 120.098 120.500 0.227 0.000 3.922 251 R HA -0.165 4.185 4.340 0.016 0.000 0.447 251 R C -0.587 175.798 176.300 0.141 0.000 1.035 251 R CA 1.144 57.314 56.100 0.116 0.000 1.289 251 R CB -1.369 28.746 30.300 -0.308 0.000 1.906 251 R HN 0.300 nan 8.270 nan 0.000 0.540 252 D N 0.009 120.584 120.400 0.292 0.000 3.078 252 D HA 0.130 4.780 4.640 0.016 0.000 0.363 252 D C -1.343 175.077 176.300 0.200 0.000 1.391 252 D CA -0.402 53.692 54.000 0.155 0.000 0.754 252 D CB 0.402 41.176 40.800 -0.043 0.000 1.238 252 D HN 0.016 nan 8.370 nan 0.000 0.500 253 L N 1.698 123.042 121.223 0.201 0.000 2.278 253 L HA 0.763 5.112 4.340 0.016 0.000 0.287 253 L C -0.695 176.183 176.870 0.013 0.000 1.072 253 L CA -0.132 54.711 54.840 0.006 0.000 0.819 253 L CB 0.472 42.586 42.059 0.090 0.000 1.176 253 L HN 0.190 nan 8.230 nan 0.000 0.435 254 A N 3.946 126.692 122.820 -0.123 0.000 2.604 254 A HA 0.697 5.026 4.320 0.016 0.000 0.295 254 A C 0.580 178.107 177.584 -0.094 0.000 1.067 254 A CA -0.134 51.794 52.037 -0.182 0.000 0.683 254 A CB 0.693 19.201 19.000 -0.819 0.000 1.281 254 A HN 1.028 nan 8.150 nan 0.000 0.407 255 A N 1.175 124.021 122.820 0.043 0.000 1.986 255 A HA -0.198 4.131 4.320 0.016 0.000 0.220 255 A C 1.991 179.524 177.584 -0.085 0.000 1.171 255 A CA 2.177 54.205 52.037 -0.015 0.000 0.640 255 A CB -0.666 18.358 19.000 0.040 0.000 0.811 255 A HN 1.163 nan 8.150 nan 0.000 0.451 256 R N -0.636 119.799 120.500 -0.109 0.000 2.159 256 R HA -0.100 4.249 4.340 0.016 0.000 0.237 256 R C 0.517 176.722 176.300 -0.159 0.000 1.131 256 R CA 1.691 57.710 56.100 -0.136 0.000 0.982 256 R CB -0.557 29.642 30.300 -0.169 0.000 0.868 256 R HN 0.370 nan 8.270 nan 0.000 0.453 257 N N 0.596 119.186 118.700 -0.183 0.000 2.314 257 N HA 0.166 4.915 4.740 0.016 0.000 0.200 257 N C -0.478 174.913 175.510 -0.198 0.000 1.135 257 N CA 0.245 53.175 53.050 -0.198 0.000 0.835 257 N CB 0.419 38.780 38.487 -0.210 0.000 0.989 257 N HN 0.225 nan 8.380 nan 0.000 0.478 258 L N 1.036 122.156 121.223 -0.171 0.000 2.309 258 L HA 0.477 4.826 4.340 0.016 0.000 0.282 258 L C -0.215 176.557 176.870 -0.164 0.000 1.036 258 L CA -0.546 54.192 54.840 -0.171 0.000 0.806 258 L CB 1.489 43.445 42.059 -0.172 0.000 1.220 258 L HN -0.219 nan 8.230 nan 0.000 0.429 259 L N 4.067 125.198 121.223 -0.154 0.000 2.346 259 L HA 0.510 4.859 4.340 0.016 0.000 0.274 259 L C -0.534 176.252 176.870 -0.140 0.000 1.007 259 L CA -0.583 54.180 54.840 -0.128 0.000 0.818 259 L CB 2.332 44.333 42.059 -0.098 0.000 1.284 259 L HN 0.438 nan 8.230 nan 0.000 0.424 260 L N 2.356 123.508 121.223 -0.119 0.000 2.260 260 L HA 0.339 4.688 4.340 0.016 0.000 0.289 260 L C 0.991 177.839 176.870 -0.038 0.000 1.057 260 L CA -0.078 54.702 54.840 -0.100 0.000 0.811 260 L CB 1.685 43.713 42.059 -0.052 0.000 1.184 260 L HN 0.893 nan 8.230 nan 0.000 0.429 261 A N 2.967 125.771 122.820 -0.027 0.000 1.878 261 A HA 0.059 4.388 4.320 0.016 0.000 0.213 261 A C 1.015 178.613 177.584 0.024 0.000 1.192 261 A CA 1.436 53.474 52.037 0.002 0.000 0.619 261 A CB 0.009 19.014 19.000 0.008 0.000 0.837 261 A HN 0.701 nan 8.150 nan 0.000 0.446 262 T N -5.402 109.175 114.554 0.037 0.000 2.804 262 T HA 0.455 4.815 4.350 0.016 0.000 0.290 262 T C 0.500 175.259 174.700 0.098 0.000 1.099 262 T CA -0.636 61.500 62.100 0.061 0.000 1.011 262 T CB 0.994 69.896 68.868 0.057 0.000 1.291 262 T HN 0.149 nan 8.240 nan 0.000 0.523 263 R N 0.279 120.851 120.500 0.121 0.000 2.193 263 R HA -0.026 4.324 4.340 0.016 0.000 0.229 263 R C 0.551 177.020 176.300 0.281 0.000 1.110 263 R CA 1.383 57.598 56.100 0.192 0.000 0.988 263 R CB -0.243 30.119 30.300 0.103 0.000 0.871 263 R HN 0.634 nan 8.270 nan 0.000 0.458 264 D N -0.138 120.381 120.400 0.199 0.000 2.369 264 D HA 0.055 4.704 4.640 0.016 0.000 0.211 264 D C -0.156 176.284 176.300 0.232 0.000 1.077 264 D CA 0.171 54.298 54.000 0.212 0.000 0.842 264 D CB 0.530 41.395 40.800 0.109 0.000 0.947 264 D HN -0.017 nan 8.370 nan 0.000 0.509 265 L N 1.176 122.499 121.223 0.166 0.000 2.441 265 L HA 0.371 4.720 4.340 0.016 0.000 0.270 265 L C -1.339 175.518 176.870 -0.023 0.000 0.973 265 L CA -0.869 54.021 54.840 0.083 0.000 0.842 265 L CB 2.071 44.164 42.059 0.057 0.000 1.239 265 L HN -0.310 nan 8.230 nan 0.000 0.406 266 V N 5.729 125.606 119.914 -0.061 0.000 2.547 266 V HA 0.653 4.782 4.120 0.016 0.000 0.299 266 V C -0.656 175.403 176.094 -0.059 0.000 1.040 266 V CA -0.414 61.789 62.300 -0.161 0.000 0.913 266 V CB 1.792 33.428 31.823 -0.311 0.000 0.992 266 V HN 0.838 nan 8.190 nan 0.000 0.449 267 K N 6.113 126.470 120.400 -0.072 0.000 2.427 267 K HA 0.553 4.882 4.320 0.016 0.000 0.252 267 K C -1.067 175.495 176.600 -0.064 0.000 0.931 267 K CA -0.714 55.556 56.287 -0.028 0.000 0.793 267 K CB 2.478 34.975 32.500 -0.006 0.000 1.211 267 K HN 0.598 nan 8.250 nan 0.000 0.426 268 I N 1.733 122.276 120.570 -0.045 0.000 2.517 268 I HA 0.031 4.211 4.170 0.016 0.000 0.285 268 I C 1.057 177.035 176.117 -0.232 0.000 1.106 268 I CA 0.455 61.659 61.300 -0.159 0.000 1.402 268 I CB 0.550 38.453 38.000 -0.162 0.000 1.399 268 I HN 0.848 nan 8.210 nan 0.000 0.535 269 G N 4.566 113.177 108.800 -0.315 0.000 4.331 269 G HA2 0.272 4.241 3.960 0.016 0.000 0.299 269 G HA3 0.272 4.241 3.960 0.016 0.000 0.299 269 G C -0.584 174.093 174.900 -0.372 0.000 1.158 269 G CA -0.057 44.879 45.100 -0.274 0.000 0.916 269 G HN 0.685 nan 8.290 nan 0.000 0.553 270 D N -1.127 118.867 120.400 -0.676 0.000 2.803 270 D HA 0.539 5.189 4.640 0.016 0.000 0.218 270 D C -0.747 175.016 176.300 -0.896 0.000 1.245 270 D CA -0.654 53.023 54.000 -0.539 0.000 0.821 270 D CB 1.356 41.969 40.800 -0.312 0.000 1.626 270 D HN -0.085 nan 8.370 nan 0.000 0.487 271 F N 1.604 121.453 119.950 -0.168 0.000 2.856 271 F HA 0.334 4.869 4.527 0.012 0.000 0.333 271 F C 1.748 177.378 175.800 -0.283 0.000 1.200 271 F CA -0.536 57.297 58.000 -0.278 0.000 1.128 271 F CB 1.106 39.975 39.000 -0.219 0.000 1.172 271 F HN 0.511 nan 8.300 nan 0.000 0.511 272 G N 0.493 109.200 108.800 -0.154 0.000 2.448 272 G HA2 -0.141 3.829 3.960 0.016 0.000 0.219 272 G HA3 -0.141 3.829 3.960 0.016 0.000 0.219 272 G C 1.307 176.130 174.900 -0.128 0.000 1.127 272 G CA 0.821 45.854 45.100 -0.111 0.000 0.766 272 G HN 0.379 nan 8.290 nan 0.000 0.552 273 L N -0.295 120.795 121.223 -0.222 0.000 2.808 273 L HA 0.422 4.771 4.340 0.016 0.000 0.246 273 L C 0.925 177.627 176.870 -0.280 0.000 1.153 273 L CA -0.428 54.268 54.840 -0.240 0.000 0.956 273 L CB 0.267 42.169 42.059 -0.261 0.000 1.270 273 L HN 0.184 nan 8.230 nan 0.000 0.528 274 M N 1.648 121.092 119.600 -0.259 0.000 2.246 274 M HA 0.173 4.663 4.480 0.016 0.000 0.350 274 M C -0.446 175.802 176.300 -0.087 0.000 1.406 274 M CA 0.515 55.702 55.300 -0.188 0.000 1.089 274 M CB 0.225 32.726 32.600 -0.165 0.000 1.782 274 M HN 0.025 nan 8.290 nan 0.000 0.457 275 R N 3.883 124.349 120.500 -0.058 0.000 2.740 275 R HA 0.652 5.002 4.340 0.016 0.000 0.282 275 R C -1.018 175.387 176.300 0.175 0.000 0.969 275 R CA -0.799 55.279 56.100 -0.036 0.000 0.918 275 R CB 1.624 31.609 30.300 -0.524 0.000 1.175 275 R HN 0.822 nan 8.270 nan 0.000 0.464 276 A N 3.024 125.920 122.820 0.127 0.000 2.401 276 A HA 0.373 4.702 4.320 0.016 0.000 0.259 276 A C 0.159 177.725 177.584 -0.030 0.000 1.103 276 A CA -0.422 51.510 52.037 -0.175 0.000 0.789 276 A CB 0.221 19.030 19.000 -0.317 0.000 1.035 276 A HN 0.611 nan 8.150 nan 0.000 0.491 277 L N 4.046 125.229 121.223 -0.067 0.000 2.319 277 L HA 0.252 4.602 4.340 0.016 0.000 0.280 277 L C -1.860 175.005 176.870 -0.009 0.000 1.099 277 L CA -1.685 53.163 54.840 0.012 0.000 0.828 277 L CB 0.915 42.956 42.059 -0.031 0.000 1.150 277 L HN 0.502 nan 8.230 nan 0.000 0.442 278 P HA 0.007 nan 4.420 nan 0.000 0.268 278 P C -0.094 177.201 177.300 -0.008 0.000 1.208 278 P CA -0.210 62.893 63.100 0.004 0.000 0.777 278 P CB 0.614 32.321 31.700 0.011 0.000 0.875 279 Q N 0.787 120.578 119.800 -0.015 0.000 2.124 279 Q HA -0.096 4.253 4.340 0.016 0.000 0.202 279 Q C 0.764 176.759 176.000 -0.007 0.000 0.977 279 Q CA 1.489 57.283 55.803 -0.014 0.000 0.850 279 Q CB -0.412 28.317 28.738 -0.015 0.000 0.901 279 Q HN 0.407 nan 8.270 nan 0.000 0.429 280 N N 1.350 120.048 118.700 -0.004 0.000 2.597 280 N HA 0.049 4.799 4.740 0.016 0.000 0.269 280 N C -1.028 174.484 175.510 0.003 0.000 1.204 280 N CA 0.273 53.323 53.050 -0.000 0.000 0.947 280 N CB 0.393 38.880 38.487 0.001 0.000 1.258 280 N HN 0.127 nan 8.380 nan 0.000 0.508 281 D N -0.777 119.621 120.400 -0.002 0.000 2.837 281 D HA 0.151 4.801 4.640 0.016 0.000 0.220 281 D C 0.146 176.417 176.300 -0.049 0.000 1.236 281 D CA -0.369 53.630 54.000 -0.002 0.000 0.838 281 D CB 2.215 43.027 40.800 0.020 0.000 1.647 281 D HN -0.158 nan 8.370 nan 0.000 0.486 282 D N -0.257 120.060 120.400 -0.138 0.000 2.394 282 D HA 0.062 4.712 4.640 0.016 0.000 0.226 282 D C 0.015 176.079 176.300 -0.393 0.000 0.990 282 D CA 0.970 54.760 54.000 -0.351 0.000 0.902 282 D CB 0.517 40.907 40.800 -0.684 0.000 1.038 282 D HN 0.442 nan 8.370 nan 0.000 0.499 283 H N -2.013 117.089 119.070 0.055 0.000 2.858 283 H HA 0.513 5.078 4.556 0.015 0.000 0.318 283 H C -1.231 174.202 175.328 0.176 0.000 1.419 283 H CA -0.850 55.255 56.048 0.095 0.000 1.373 283 H CB 1.340 31.142 29.762 0.067 0.000 1.915 283 H HN -0.153 nan 8.280 nan 0.000 0.704 284 Y N 0.177 120.614 120.300 0.229 0.000 2.323 284 Y HA 0.379 4.938 4.550 0.016 0.000 0.322 284 Y C -1.782 174.248 175.900 0.216 0.000 1.133 284 Y CA -0.805 57.396 58.100 0.169 0.000 1.093 284 Y CB 1.194 39.730 38.460 0.127 0.000 1.203 284 Y HN 0.412 nan 8.280 nan 0.000 0.427 285 V N 7.348 127.340 119.914 0.130 0.000 2.465 285 V HA 0.331 4.461 4.120 0.016 0.000 0.279 285 V C 0.295 176.515 176.094 0.209 0.000 1.045 285 V CA -0.284 62.120 62.300 0.173 0.000 0.938 285 V CB 1.270 33.115 31.823 0.036 0.000 0.986 285 V HN 0.892 nan 8.190 nan 0.000 0.467 291 K N 1.331 121.776 120.400 0.076 0.000 2.258 291 K HA 0.381 4.710 4.320 0.016 0.000 0.264 291 K C -0.529 176.145 176.600 0.125 0.000 1.007 291 K CA -0.415 55.937 56.287 0.109 0.000 0.941 291 K CB 0.972 33.537 32.500 0.107 0.000 0.966 291 K HN 0.354 nan 8.250 nan 0.000 0.480 292 V N 0.686 120.716 119.914 0.194 0.000 2.864 292 V HA 0.589 4.719 4.120 0.016 0.000 0.314 292 V C -2.434 173.809 176.094 0.247 0.000 1.073 292 V CA -2.295 60.138 62.300 0.222 0.000 0.956 292 V CB 1.377 33.390 31.823 0.318 0.000 1.023 292 V HN 0.851 nan 8.190 nan 0.000 0.435 293 P HA 0.143 nan 4.420 nan 0.000 0.249 293 P C 0.697 178.135 177.300 0.229 0.000 1.737 293 P CA -0.150 63.004 63.100 0.090 0.000 1.128 293 P CB -0.457 31.221 31.700 -0.037 0.000 1.942 294 F N 1.146 121.265 119.950 0.282 0.000 2.202 294 F HA -0.053 4.483 4.527 0.015 0.000 0.301 294 F C 1.878 177.816 175.800 0.230 0.000 1.082 294 F CA 1.049 59.176 58.000 0.211 0.000 1.313 294 F CB -1.538 37.529 39.000 0.112 0.000 1.024 294 F HN 0.185 nan 8.300 nan 0.000 0.495 295 A N -0.599 122.267 122.820 0.076 0.000 2.206 295 A HA -0.000 4.329 4.320 0.016 0.000 0.211 295 A C 1.836 179.445 177.584 0.042 0.000 1.158 295 A CA 0.543 52.636 52.037 0.093 0.000 0.761 295 A CB -1.198 17.716 19.000 -0.142 0.000 0.801 295 A HN 0.713 nan 8.150 nan 0.000 0.473 296 W N -1.334 120.068 121.300 0.170 0.000 3.107 296 W HA 0.163 4.835 4.660 0.020 0.000 0.293 296 W C -0.082 176.669 176.519 0.386 0.000 1.239 296 W CA -0.779 56.731 57.345 0.275 0.000 1.653 296 W CB -0.166 29.418 29.460 0.207 0.000 1.068 296 W HN 0.071 nan 8.180 nan 0.000 0.615 297 C N 1.744 121.298 119.300 0.423 0.000 2.593 297 C HA 0.540 5.010 4.460 0.016 0.000 0.409 297 C C 1.222 176.013 174.990 -0.331 0.000 1.304 297 C CA -0.614 58.504 59.018 0.166 0.000 2.007 297 C CB -0.034 27.779 27.740 0.123 0.000 2.614 297 C HN 0.209 nan 8.230 nan 0.000 0.585 298 A N 5.752 128.181 122.820 -0.652 0.000 2.466 298 A HA 0.296 4.625 4.320 0.016 0.000 0.238 298 A C -1.108 175.905 177.584 -0.952 0.000 1.074 298 A CA -0.533 50.671 52.037 -1.389 0.000 0.774 298 A CB -0.244 18.345 19.000 -0.685 0.000 1.015 298 A HN 0.720 nan 8.150 nan 0.000 0.498 299 P HA -0.219 nan 4.420 nan 0.000 0.216 299 P C 1.327 178.375 177.300 -0.419 0.000 1.153 299 P CA 1.743 64.493 63.100 -0.583 0.000 0.858 299 P CB 0.035 31.426 31.700 -0.515 0.000 0.789 300 E N -0.344 119.599 120.200 -0.429 0.000 2.268 300 E HA -0.089 4.270 4.350 0.016 0.000 0.195 300 E C 1.490 177.883 176.600 -0.345 0.000 0.995 300 E CA 1.313 57.522 56.400 -0.318 0.000 0.836 300 E CB -1.029 28.512 29.700 -0.266 0.000 0.763 300 E HN 0.176 nan 8.360 nan 0.000 0.491 301 S N 0.584 116.005 115.700 -0.465 0.000 2.395 301 S HA 0.004 4.483 4.470 0.016 0.000 0.225 301 S C 1.794 176.200 174.600 -0.324 0.000 1.027 301 S CA 0.357 58.180 58.200 -0.629 0.000 0.965 301 S CB -0.117 62.512 63.200 -0.952 0.000 0.812 301 S HN 0.091 nan 8.310 nan 0.000 0.482 302 L N 1.894 122.968 121.223 -0.248 0.000 2.044 302 L HA 0.110 4.460 4.340 0.016 0.000 0.205 302 L C 2.225 179.029 176.870 -0.110 0.000 1.075 302 L CA 1.745 56.508 54.840 -0.128 0.000 0.747 302 L CB -0.569 41.397 42.059 -0.154 0.000 0.903 302 L HN 0.138 nan 8.230 nan 0.000 0.435 303 K N -1.424 118.887 120.400 -0.147 0.000 2.007 303 K HA -0.086 4.244 4.320 0.016 0.000 0.206 303 K C 1.345 177.892 176.600 -0.088 0.000 1.047 303 K CA 1.751 57.970 56.287 -0.112 0.000 0.937 303 K CB 0.062 32.486 32.500 -0.126 0.000 0.718 303 K HN 0.477 nan 8.250 nan 0.000 0.438 304 T N -2.236 112.254 114.554 -0.108 0.000 3.111 304 T HA 0.234 4.593 4.350 0.016 0.000 0.284 304 T C -0.389 174.285 174.700 -0.043 0.000 0.983 304 T CA -0.611 61.444 62.100 -0.075 0.000 0.900 304 T CB 0.278 69.091 68.868 -0.093 0.000 1.132 304 T HN 0.207 nan 8.240 nan 0.000 0.531 305 R N 0.485 120.955 120.500 -0.050 0.000 3.641 305 R HA -0.113 4.237 4.340 0.016 0.000 0.286 305 R C -0.804 175.557 176.300 0.101 0.000 1.153 305 R CA 0.849 57.001 56.100 0.087 0.000 0.775 305 R CB -3.290 27.136 30.300 0.209 0.000 1.215 305 R HN 0.509 nan 8.270 nan 0.000 0.474 306 T N 1.417 115.880 114.554 -0.151 0.000 2.771 306 T HA 0.610 4.969 4.350 0.016 0.000 0.291 306 T C 0.037 174.564 174.700 -0.288 0.000 0.954 306 T CA 0.001 62.058 62.100 -0.071 0.000 1.045 306 T CB 0.516 69.307 68.868 -0.127 0.000 0.917 306 T HN 0.108 nan 8.240 nan 0.000 0.484 307 F N 1.659 121.698 119.950 0.148 0.000 2.561 307 F HA 0.699 5.237 4.527 0.019 0.000 0.321 307 F C 0.729 176.614 175.800 0.142 0.000 1.065 307 F CA -0.620 57.461 58.000 0.136 0.000 0.934 307 F CB 2.167 41.235 39.000 0.114 0.000 1.215 307 F HN 0.666 nan 8.300 nan 0.000 0.471 308 S N -0.661 115.192 115.700 0.256 0.000 2.672 308 S HA 0.327 4.807 4.470 0.016 0.000 0.271 308 S C 0.078 174.756 174.600 0.131 0.000 1.171 308 S CA -0.832 57.435 58.200 0.113 0.000 0.817 308 S CB 1.157 64.420 63.200 0.105 0.000 1.150 308 S HN 0.622 nan 8.310 nan 0.000 0.478 309 H N 0.523 119.720 119.070 0.211 0.000 2.387 309 H HA 0.035 4.601 4.556 0.016 0.000 0.299 309 H C 2.370 177.859 175.328 0.269 0.000 1.099 309 H CA 1.983 58.196 56.048 0.276 0.000 1.315 309 H CB -0.751 29.149 29.762 0.230 0.000 1.380 309 H HN 0.765 nan 8.280 nan 0.000 0.513 310 A N 0.905 123.892 122.820 0.279 0.000 1.969 310 A HA -0.158 4.172 4.320 0.016 0.000 0.218 310 A C 2.698 180.432 177.584 0.250 0.000 1.169 310 A CA 1.727 53.885 52.037 0.202 0.000 0.635 310 A CB -0.475 18.612 19.000 0.146 0.000 0.810 310 A HN 0.534 nan 8.150 nan 0.000 0.445 311 S N -0.059 115.792 115.700 0.252 0.000 2.395 311 S HA -0.140 4.339 4.470 0.016 0.000 0.225 311 S C 1.409 176.266 174.600 0.427 0.000 1.027 311 S CA 1.237 59.596 58.200 0.265 0.000 0.965 311 S CB -0.456 62.805 63.200 0.101 0.000 0.812 311 S HN 0.433 nan 8.310 nan 0.000 0.482 312 D N 1.891 122.572 120.400 0.468 0.000 2.149 312 D HA -0.060 4.589 4.640 0.016 0.000 0.198 312 D C 2.002 178.698 176.300 0.661 0.000 0.990 312 D CA 1.721 56.074 54.000 0.588 0.000 0.839 312 D CB -0.893 40.294 40.800 0.645 0.000 0.948 312 D HN 0.462 nan 8.370 nan 0.000 0.460 313 T N 0.265 115.068 114.554 0.414 0.000 2.746 313 T HA -0.172 4.187 4.350 0.016 0.000 0.267 313 T C 1.613 176.514 174.700 0.334 0.000 1.039 313 T CA 0.836 62.990 62.100 0.091 0.000 1.142 313 T CB -0.277 68.473 68.868 -0.196 0.000 0.866 313 T HN 0.342 nan 8.240 nan 0.000 0.444 314 W N 1.956 123.415 121.300 0.264 0.000 2.318 314 W HA -0.182 4.487 4.660 0.015 0.000 0.313 314 W C 1.921 178.732 176.519 0.485 0.000 1.221 314 W CA 1.441 59.018 57.345 0.386 0.000 1.266 314 W CB -0.570 29.063 29.460 0.288 0.000 1.150 314 W HN 0.313 nan 8.180 nan 0.000 0.496 315 M N -0.954 119.092 119.600 0.743 0.000 2.175 315 M HA -0.193 4.296 4.480 0.016 0.000 0.264 315 M C 2.225 178.866 176.300 0.567 0.000 1.063 315 M CA 1.774 57.483 55.300 0.681 0.000 1.119 315 M CB -1.136 31.830 32.600 0.610 0.000 1.377 315 M HN -0.082 nan 8.290 nan 0.000 0.415 316 F N 1.310 121.496 119.950 0.394 0.000 2.134 316 F HA -0.084 4.452 4.527 0.015 0.000 0.299 316 F C 2.213 178.136 175.800 0.204 0.000 1.097 316 F CA 1.692 59.880 58.000 0.312 0.000 1.264 316 F CB -0.513 38.714 39.000 0.379 0.000 1.001 316 F HN 0.085 nan 8.300 nan 0.000 0.479 317 G N 0.093 109.084 108.800 0.317 0.000 2.446 317 G HA2 -0.260 3.710 3.960 0.016 0.000 0.217 317 G HA3 -0.260 3.710 3.960 0.016 0.000 0.217 317 G C 1.666 176.747 174.900 0.301 0.000 1.168 317 G CA 1.341 46.427 45.100 -0.024 0.000 0.771 317 G HN 0.340 nan 8.290 nan 0.000 0.551 318 V N 0.854 121.073 119.914 0.509 0.000 2.407 318 V HA -0.163 3.966 4.120 0.016 0.000 0.248 318 V C 3.110 179.415 176.094 0.352 0.000 1.055 318 V CA 2.249 64.770 62.300 0.368 0.000 1.049 318 V CB -0.917 30.949 31.823 0.071 0.000 0.662 318 V HN 0.380 nan 8.190 nan 0.000 0.455 319 T N 0.467 115.204 114.554 0.305 0.000 2.746 319 T HA -0.161 4.199 4.350 0.016 0.000 0.267 319 T C 1.903 176.635 174.700 0.053 0.000 1.039 319 T CA 1.579 63.793 62.100 0.189 0.000 1.142 319 T CB -0.325 68.569 68.868 0.044 0.000 0.866 319 T HN 0.263 nan 8.240 nan 0.000 0.444 320 L N -0.113 121.069 121.223 -0.070 0.000 2.046 320 L HA 0.026 4.375 4.340 0.016 0.000 0.208 320 L C 2.032 179.025 176.870 0.206 0.000 1.077 320 L CA 1.557 56.393 54.840 -0.006 0.000 0.747 320 L CB -0.820 41.161 42.059 -0.131 0.000 0.896 320 L HN 0.452 nan 8.230 nan 0.000 0.432 321 W N 0.690 122.030 121.300 0.067 0.000 2.358 321 W HA -0.198 4.471 4.660 0.015 0.000 0.303 321 W C 2.366 178.907 176.519 0.037 0.000 1.208 321 W CA 1.998 59.403 57.345 0.100 0.000 1.274 321 W CB 0.015 29.590 29.460 0.193 0.000 1.138 321 W HN 0.225 nan 8.180 nan 0.000 0.515 322 E N -0.310 120.041 120.200 0.251 0.000 2.077 322 E HA -0.288 4.072 4.350 0.016 0.000 0.193 322 E C 2.195 178.704 176.600 -0.152 0.000 0.989 322 E CA 1.902 58.334 56.400 0.053 0.000 0.800 322 E CB -0.516 29.311 29.700 0.211 0.000 0.746 322 E HN 0.376 nan 8.360 nan 0.000 0.452 323 M N -0.384 119.146 119.600 -0.116 0.000 2.086 323 M HA -0.141 4.349 4.480 0.016 0.000 0.261 323 M C 1.665 177.620 176.300 -0.576 0.000 1.067 323 M CA 1.469 56.599 55.300 -0.284 0.000 1.116 323 M CB -0.137 32.340 32.600 -0.205 0.000 1.348 323 M HN 0.063 nan 8.290 nan 0.000 0.407 324 F N -0.257 119.428 119.950 -0.443 0.000 2.780 324 F HA -0.028 4.508 4.527 0.016 0.000 0.299 324 F C 2.342 177.704 175.800 -0.730 0.000 1.146 324 F CA 0.992 58.653 58.000 -0.564 0.000 1.428 324 F CB -0.322 38.475 39.000 -0.338 0.000 1.115 324 F HN 0.216 nan 8.300 nan 0.000 0.583 325 T N -4.808 109.366 114.554 -0.634 0.000 3.105 325 T HA 0.020 4.380 4.350 0.016 0.000 0.253 325 T C 0.106 174.623 174.700 -0.305 0.000 1.047 325 T CA -0.106 61.657 62.100 -0.562 0.000 0.944 325 T CB -0.889 67.451 68.868 -0.881 0.000 1.016 325 T HN 0.270 nan 8.240 nan 0.000 0.544 326 Y N 1.036 121.198 120.300 -0.229 0.000 3.589 326 Y HA -0.097 4.462 4.550 0.015 0.000 0.218 326 Y C 1.403 177.215 175.900 -0.146 0.000 1.234 326 Y CA 0.689 58.686 58.100 -0.172 0.000 1.576 326 Y CB -2.331 36.067 38.460 -0.103 0.000 1.487 326 Y HN 0.722 nan 8.280 nan 0.000 0.616 327 G N -0.713 108.028 108.800 -0.097 0.000 2.131 327 G HA2 -0.244 3.725 3.960 0.016 0.000 0.201 327 G HA3 -0.244 3.725 3.960 0.016 0.000 0.201 327 G C 0.030 174.927 174.900 -0.004 0.000 1.000 327 G CA -0.119 44.963 45.100 -0.031 0.000 0.680 327 G HN 0.521 nan 8.290 nan 0.000 0.514 328 Q N -0.070 119.679 119.800 -0.086 0.000 2.395 328 Q HA 0.274 4.623 4.340 0.016 0.000 0.271 328 Q C 0.406 176.511 176.000 0.175 0.000 1.026 328 Q CA 0.210 56.003 55.803 -0.016 0.000 0.900 328 Q CB 0.798 29.435 28.738 -0.168 0.000 1.266 328 Q HN 0.524 nan 8.270 nan 0.000 0.430 329 E N 3.795 124.111 120.200 0.193 0.000 2.180 329 E HA 0.145 4.504 4.350 0.016 0.000 0.283 329 E C -2.171 174.490 176.600 0.102 0.000 1.061 329 E CA -2.060 54.444 56.400 0.172 0.000 0.861 329 E CB 0.677 30.459 29.700 0.137 0.000 1.056 329 E HN 0.266 nan 8.360 nan 0.000 0.407 330 P HA -0.090 nan 4.420 nan 0.000 0.271 330 P C -0.817 176.237 177.300 -0.410 0.000 1.216 330 P CA 0.116 62.800 63.100 -0.694 0.000 0.771 330 P CB 0.134 31.221 31.700 -1.022 0.000 0.864 331 W N 0.396 121.499 121.300 -0.329 0.000 5.271 331 W HA -0.221 4.448 4.660 0.015 0.000 0.364 331 W C 0.794 177.281 176.519 -0.054 0.000 1.342 331 W CA -0.288 56.953 57.345 -0.173 0.000 0.899 331 W CB -2.465 26.898 29.460 -0.161 0.000 2.450 331 W HN 0.369 nan 8.180 nan 0.000 1.508 332 I N 1.381 122.015 120.570 0.106 0.000 2.989 332 I HA 0.096 4.275 4.170 0.016 0.000 0.311 332 I C 1.615 177.819 176.117 0.145 0.000 1.221 332 I CA 2.324 63.697 61.300 0.122 0.000 1.449 332 I CB 0.300 38.358 38.000 0.097 0.000 1.325 332 I HN 0.473 nan 8.210 nan 0.000 0.557 333 G N 5.369 114.258 108.800 0.149 0.000 2.179 333 G HA2 -0.229 3.740 3.960 0.016 0.000 0.260 333 G HA3 -0.229 3.740 3.960 0.016 0.000 0.260 333 G C -0.247 174.734 174.900 0.134 0.000 0.977 333 G CA 0.012 45.190 45.100 0.129 0.000 0.641 333 G HN 0.471 nan 8.290 nan 0.000 0.533 334 L N 1.352 122.682 121.223 0.178 0.000 2.325 334 L HA 0.596 4.945 4.340 0.016 0.000 0.278 334 L C 0.559 177.528 176.870 0.165 0.000 1.023 334 L CA -1.361 53.565 54.840 0.143 0.000 0.811 334 L CB 1.326 43.478 42.059 0.155 0.000 1.249 334 L HN 0.515 nan 8.230 nan 0.000 0.431 335 N N 0.782 119.499 118.700 0.028 0.000 2.413 335 N HA 0.296 5.046 4.740 0.016 0.000 0.266 335 N C 1.072 176.422 175.510 -0.266 0.000 1.238 335 N CA -0.020 52.952 53.050 -0.130 0.000 0.972 335 N CB 0.172 38.558 38.487 -0.168 0.000 1.210 335 N HN 0.562 nan 8.380 nan 0.000 0.547 336 G N -0.538 107.849 108.800 -0.689 0.000 2.505 336 G HA2 -0.303 3.666 3.960 0.016 0.000 0.220 336 G HA3 -0.303 3.666 3.960 0.016 0.000 0.220 336 G C 1.128 175.880 174.900 -0.247 0.000 1.145 336 G CA 1.310 46.088 45.100 -0.536 0.000 0.761 336 G HN 0.586 nan 8.290 nan 0.000 0.571 337 S N 0.374 115.947 115.700 -0.211 0.000 2.368 337 S HA -0.112 4.367 4.470 0.016 0.000 0.224 337 S C 2.312 176.842 174.600 -0.116 0.000 1.029 337 S CA 1.406 59.523 58.200 -0.138 0.000 0.988 337 S CB -0.319 62.810 63.200 -0.119 0.000 0.838 337 S HN 0.558 nan 8.310 nan 0.000 0.462 338 Q N 0.625 120.351 119.800 -0.124 0.000 2.084 338 Q HA -0.021 4.329 4.340 0.016 0.000 0.202 338 Q C 2.127 178.028 176.000 -0.165 0.000 0.978 338 Q CA 1.244 56.985 55.803 -0.104 0.000 0.844 338 Q CB -0.410 28.280 28.738 -0.079 0.000 0.898 338 Q HN 0.521 nan 8.270 nan 0.000 0.426 339 I N 0.176 120.602 120.570 -0.239 0.000 2.179 339 I HA -0.269 3.911 4.170 0.016 0.000 0.242 339 I C 2.228 178.102 176.117 -0.406 0.000 1.088 339 I CA 0.593 61.606 61.300 -0.478 0.000 1.357 339 I CB -0.233 37.511 38.000 -0.426 0.000 1.051 339 I HN 0.221 nan 8.210 nan 0.000 0.409 340 L N 0.613 121.694 121.223 -0.237 0.000 2.012 340 L HA -0.299 4.050 4.340 0.016 0.000 0.210 340 L C 2.608 179.389 176.870 -0.149 0.000 1.073 340 L CA 2.173 56.901 54.840 -0.187 0.000 0.748 340 L CB -0.928 41.052 42.059 -0.131 0.000 0.891 340 L HN 0.271 nan 8.230 nan 0.000 0.431 341 H N -0.455 118.507 119.070 -0.179 0.000 2.319 341 H HA -0.167 4.398 4.556 0.015 0.000 0.299 341 H C 2.239 177.477 175.328 -0.149 0.000 1.092 341 H CA 2.296 58.262 56.048 -0.138 0.000 1.302 341 H CB 0.065 29.759 29.762 -0.114 0.000 1.373 341 H HN 0.330 nan 8.280 nan 0.000 0.497 342 K N -0.072 120.238 120.400 -0.150 0.000 2.009 342 K HA -0.131 4.199 4.320 0.016 0.000 0.210 342 K C 2.307 178.770 176.600 -0.228 0.000 1.049 342 K CA 2.073 58.227 56.287 -0.221 0.000 0.929 342 K CB -0.176 32.101 32.500 -0.371 0.000 0.714 342 K HN 0.554 nan 8.250 nan 0.000 0.440 343 I N -2.040 118.365 120.570 -0.275 0.000 2.716 343 I HA -0.055 4.124 4.170 0.016 0.000 0.259 343 I C 1.695 177.800 176.117 -0.021 0.000 1.172 343 I CA 1.459 62.700 61.300 -0.099 0.000 1.478 343 I CB -0.053 37.914 38.000 -0.055 0.000 1.104 343 I HN -0.036 nan 8.210 nan 0.000 0.439 344 D N 0.977 121.317 120.400 -0.100 0.000 2.259 344 D HA -0.038 4.611 4.640 0.016 0.000 0.216 344 D C 2.121 178.345 176.300 -0.128 0.000 0.961 344 D CA 0.918 54.898 54.000 -0.034 0.000 0.878 344 D CB 0.348 41.112 40.800 -0.060 0.000 1.009 344 D HN 0.052 nan 8.370 nan 0.000 0.490 345 K N 0.202 120.443 120.400 -0.264 0.000 2.214 345 K HA 0.155 4.485 4.320 0.016 0.000 0.201 345 K C 1.666 178.090 176.600 -0.293 0.000 1.049 345 K CA 0.584 56.664 56.287 -0.345 0.000 0.978 345 K CB 0.029 32.148 32.500 -0.636 0.000 0.842 345 K HN 0.251 nan 8.250 nan 0.000 0.474 346 E N 0.017 120.040 120.200 -0.295 0.000 2.447 346 E HA 0.076 4.435 4.350 0.016 0.000 0.195 346 E C 0.482 177.041 176.600 -0.069 0.000 1.028 346 E CA 0.307 56.615 56.400 -0.152 0.000 0.876 346 E CB 0.270 29.907 29.700 -0.106 0.000 0.885 346 E HN 0.405 nan 8.360 nan 0.000 0.500 347 G N 2.824 111.588 108.800 -0.060 0.000 2.203 347 G HA2 -0.361 3.609 3.960 0.016 0.000 0.263 347 G HA3 -0.361 3.609 3.960 0.016 0.000 0.263 347 G C 0.012 174.953 174.900 0.069 0.000 1.012 347 G CA 0.737 45.847 45.100 0.016 0.000 0.749 347 G HN 0.376 nan 8.290 nan 0.000 0.512 348 E N -0.004 120.235 120.200 0.065 0.000 2.366 348 E HA 0.513 4.872 4.350 0.016 0.000 0.266 348 E C 0.616 177.364 176.600 0.245 0.000 1.051 348 E CA -0.515 55.972 56.400 0.144 0.000 0.884 348 E CB 0.412 30.205 29.700 0.155 0.000 1.006 348 E HN 0.253 nan 8.360 nan 0.000 0.417 349 R N 2.594 123.237 120.500 0.239 0.000 2.867 349 R HA 0.391 4.740 4.340 0.016 0.000 0.268 349 R C -0.573 175.597 176.300 -0.217 0.000 1.014 349 R CA -1.028 55.122 56.100 0.084 0.000 0.946 349 R CB 0.660 30.998 30.300 0.064 0.000 1.208 349 R HN 0.582 nan 8.270 nan 0.000 0.477 350 L N 3.626 124.342 121.223 -0.844 0.000 2.514 350 L HA 0.089 4.439 4.340 0.016 0.000 0.280 350 L C -1.544 175.163 176.870 -0.272 0.000 1.223 350 L CA -1.016 53.158 54.840 -1.111 0.000 0.864 350 L CB -0.028 40.879 42.059 -1.921 0.000 1.118 350 L HN 0.246 nan 8.230 nan 0.000 0.494 351 P HA 0.090 nan 4.420 nan 0.000 0.276 351 P C -0.801 176.671 177.300 0.287 0.000 1.252 351 P CA -0.720 62.463 63.100 0.138 0.000 0.802 351 P CB 0.575 32.321 31.700 0.077 0.000 1.035 352 R N 1.888 122.339 120.500 -0.083 0.000 2.484 352 R HA 0.155 4.504 4.340 0.016 0.000 0.293 352 R C -1.958 174.235 176.300 -0.178 0.000 1.023 352 R CA -1.121 54.696 56.100 -0.472 0.000 1.037 352 R CB -0.672 28.977 30.300 -1.084 0.000 0.951 352 R HN 0.355 nan 8.270 nan 0.000 0.418 353 P HA -0.071 nan 4.420 nan 0.000 0.267 353 P C -0.779 176.441 177.300 -0.134 0.000 1.200 353 P CA 0.115 63.097 63.100 -0.196 0.000 0.772 353 P CB 0.465 32.006 31.700 -0.265 0.000 0.855 354 E N 2.453 122.600 120.200 -0.089 0.000 2.465 354 E HA -0.118 4.241 4.350 0.016 0.000 0.260 354 E C 0.133 176.728 176.600 -0.008 0.000 0.980 354 E CA 0.704 57.079 56.400 -0.041 0.000 0.927 354 E CB -0.023 29.671 29.700 -0.011 0.000 0.934 354 E HN 0.500 nan 8.360 nan 0.000 0.459 355 D N 0.567 120.962 120.400 -0.008 0.000 3.079 355 D HA -0.218 4.431 4.640 0.016 0.000 0.214 355 D C -0.016 176.299 176.300 0.025 0.000 1.145 355 D CA 0.603 54.616 54.000 0.021 0.000 0.958 355 D CB -1.911 38.929 40.800 0.065 0.000 1.117 355 D HN 0.347 nan 8.370 nan 0.000 0.416 356 C N 1.943 121.227 119.300 -0.027 0.000 2.629 356 C HA 0.327 4.797 4.460 0.016 0.000 0.410 356 C C -1.773 173.170 174.990 -0.078 0.000 1.339 356 C CA -1.196 57.789 59.018 -0.055 0.000 1.810 356 C CB -0.085 27.572 27.740 -0.139 0.000 2.549 356 C HN 0.033 nan 8.230 nan 0.000 0.589 357 P HA 0.078 nan 4.420 nan 0.000 0.267 357 P C 0.294 177.552 177.300 -0.069 0.000 1.200 357 P CA 0.340 63.404 63.100 -0.060 0.000 0.772 357 P CB 0.508 32.175 31.700 -0.055 0.000 0.855 358 Q N 2.092 121.873 119.800 -0.031 0.000 2.096 358 Q HA -0.235 4.115 4.340 0.016 0.000 0.204 358 Q C 1.229 177.207 176.000 -0.037 0.000 0.982 358 Q CA 2.035 57.839 55.803 0.001 0.000 0.850 358 Q CB -0.764 27.975 28.738 0.002 0.000 0.901 358 Q HN 0.377 nan 8.270 nan 0.000 0.422 359 D N -0.462 119.898 120.400 -0.066 0.000 2.133 359 D HA -0.168 4.482 4.640 0.016 0.000 0.195 359 D C 1.700 177.910 176.300 -0.151 0.000 0.997 359 D CA 1.272 55.214 54.000 -0.095 0.000 0.840 359 D CB -0.096 40.668 40.800 -0.059 0.000 0.947 359 D HN 0.318 nan 8.370 nan 0.000 0.452 360 I N -0.099 120.355 120.570 -0.194 0.000 2.286 360 I HA -0.239 3.941 4.170 0.016 0.000 0.245 360 I C 2.299 178.251 176.117 -0.274 0.000 1.104 360 I CA 0.773 61.878 61.300 -0.326 0.000 1.397 360 I CB -1.051 36.531 38.000 -0.698 0.000 1.072 360 I HN 0.045 nan 8.210 nan 0.000 0.417 361 Y N 2.489 122.597 120.300 -0.319 0.000 2.181 361 Y HA -0.200 4.359 4.550 0.015 0.000 0.288 361 Y C 2.308 178.048 175.900 -0.267 0.000 1.146 361 Y CA 1.618 59.563 58.100 -0.258 0.000 1.164 361 Y CB -0.818 37.544 38.460 -0.163 0.000 0.982 361 Y HN 0.255 nan 8.280 nan 0.000 0.515 362 N N -0.797 117.723 118.700 -0.301 0.000 2.094 362 N HA -0.228 4.522 4.740 0.016 0.000 0.191 362 N C 1.797 177.021 175.510 -0.477 0.000 1.023 362 N CA 1.601 54.413 53.050 -0.396 0.000 0.857 362 N CB -0.227 38.087 38.487 -0.288 0.000 1.013 362 N HN 0.186 nan 8.380 nan 0.000 0.426 363 V N 1.558 121.222 119.914 -0.418 0.000 2.295 363 V HA -0.265 3.865 4.120 0.016 0.000 0.246 363 V C 2.213 178.014 176.094 -0.488 0.000 1.049 363 V CA 1.630 63.695 62.300 -0.392 0.000 1.024 363 V CB -0.442 31.255 31.823 -0.210 0.000 0.648 363 V HN 0.333 nan 8.190 nan 0.000 0.447 364 M N -0.578 118.658 119.600 -0.607 0.000 2.073 364 M HA -0.197 4.292 4.480 0.016 0.000 0.258 364 M C 2.230 177.680 176.300 -1.416 0.000 1.070 364 M CA 1.861 56.507 55.300 -1.089 0.000 1.103 364 M CB -0.753 31.218 32.600 -1.047 0.000 1.321 364 M HN 0.228 nan 8.290 nan 0.000 0.405 365 V N 0.451 119.758 119.914 -1.012 0.000 2.324 365 V HA -0.315 3.814 4.120 0.016 0.000 0.250 365 V C 2.284 178.110 176.094 -0.446 0.000 1.060 365 V CA 2.013 63.916 62.300 -0.661 0.000 1.042 365 V CB -0.923 30.524 31.823 -0.627 0.000 0.650 365 V HN 0.545 nan 8.190 nan 0.000 0.450 366 Q N -1.224 118.308 119.800 -0.447 0.000 2.084 366 Q HA -0.209 4.141 4.340 0.016 0.000 0.202 366 Q C 2.360 178.209 176.000 -0.251 0.000 0.978 366 Q CA 1.961 57.586 55.803 -0.296 0.000 0.844 366 Q CB -0.440 28.110 28.738 -0.313 0.000 0.898 366 Q HN 0.654 nan 8.270 nan 0.000 0.426 367 C N -0.379 118.677 119.300 -0.407 0.000 2.419 367 C HA -0.120 4.349 4.460 0.016 0.000 0.283 367 C C 1.158 176.042 174.990 -0.177 0.000 1.373 367 C CA 0.146 58.974 59.018 -0.318 0.000 1.781 367 C CB -0.871 26.611 27.740 -0.430 0.000 1.886 367 C HN 0.610 nan 8.230 nan 0.000 0.520 368 W N 0.872 121.977 121.300 -0.325 0.000 3.194 368 W HA 0.544 5.213 4.660 0.015 0.000 0.408 368 W C 0.823 177.344 176.519 0.004 0.000 1.072 368 W CA -1.446 55.577 57.345 -0.537 0.000 1.953 368 W CB -1.287 27.680 29.460 -0.823 0.000 1.091 368 W HN 0.186 nan 8.180 nan 0.000 0.699 369 A N 0.345 123.307 122.820 0.237 0.000 2.567 369 A HA -0.084 4.245 4.320 0.016 0.000 0.240 369 A C 1.347 179.149 177.584 0.364 0.000 1.053 369 A CA 0.681 52.862 52.037 0.240 0.000 0.755 369 A CB 0.037 19.119 19.000 0.136 0.000 0.978 369 A HN 0.478 nan 8.150 nan 0.000 0.507 370 H N 2.060 121.275 119.070 0.242 0.000 2.290 370 H HA -0.068 4.498 4.556 0.016 0.000 0.298 370 H C 0.449 175.851 175.328 0.124 0.000 1.087 370 H CA 2.272 58.435 56.048 0.192 0.000 1.291 370 H CB 0.025 29.852 29.762 0.107 0.000 1.369 370 H HN 0.651 nan 8.280 nan 0.000 0.492 371 K N 1.084 121.576 120.400 0.153 0.000 2.339 371 K HA 0.035 4.365 4.320 0.016 0.000 0.286 371 K C -1.948 174.689 176.600 0.062 0.000 1.050 371 K CA -1.143 55.189 56.287 0.075 0.000 0.956 371 K CB 1.205 33.772 32.500 0.112 0.000 0.990 371 K HN 0.255 nan 8.250 nan 0.000 0.475 372 P HA -0.185 nan 4.420 nan 0.000 0.218 372 P C 0.150 177.497 177.300 0.078 0.000 1.148 372 P CA 1.247 64.387 63.100 0.068 0.000 0.822 372 P CB 0.280 32.017 31.700 0.060 0.000 0.784 373 E N -0.859 119.382 120.200 0.068 0.000 2.347 373 E HA -0.116 4.244 4.350 0.016 0.000 0.196 373 E C 1.168 177.800 176.600 0.053 0.000 1.008 373 E CA 0.845 57.281 56.400 0.059 0.000 0.852 373 E CB -0.802 28.930 29.700 0.054 0.000 0.783 373 E HN 0.307 nan 8.360 nan 0.000 0.505 374 D N 0.234 120.671 120.400 0.063 0.000 2.349 374 D HA 0.032 4.681 4.640 0.016 0.000 0.215 374 D C 0.104 176.431 176.300 0.045 0.000 1.016 374 D CA 0.203 54.236 54.000 0.055 0.000 0.870 374 D CB 0.188 41.028 40.800 0.067 0.000 0.917 374 D HN 0.095 nan 8.370 nan 0.000 0.524 375 R N 1.605 122.135 120.500 0.051 0.000 2.490 375 R HA 0.312 4.661 4.340 0.016 0.000 0.278 375 R C -2.138 174.152 176.300 -0.016 0.000 1.069 375 R CA -1.316 54.798 56.100 0.023 0.000 1.080 375 R CB 0.376 30.714 30.300 0.063 0.000 1.030 375 R HN -0.010 nan 8.270 nan 0.000 0.491 376 P HA 0.007 nan 4.420 nan 0.000 0.274 376 P C -0.269 176.928 177.300 -0.172 0.000 1.231 376 P CA -0.366 62.704 63.100 -0.049 0.000 0.790 376 P CB 0.730 32.454 31.700 0.041 0.000 0.951 377 T N -1.359 113.112 114.554 -0.140 0.000 2.766 377 T HA 0.151 4.510 4.350 0.016 0.000 0.295 377 T C 1.052 175.585 174.700 -0.277 0.000 1.024 377 T CA -0.098 61.900 62.100 -0.170 0.000 1.018 377 T CB -0.100 68.726 68.868 -0.070 0.000 1.002 377 T HN 0.129 nan 8.240 nan 0.000 0.532 378 F N 0.001 119.881 119.950 -0.118 0.000 2.293 378 F HA 0.049 4.586 4.527 0.017 0.000 0.300 378 F C 2.568 178.279 175.800 -0.150 0.000 1.086 378 F CA 0.508 58.403 58.000 -0.175 0.000 1.375 378 F CB -0.672 38.235 39.000 -0.154 0.000 1.045 378 F HN 0.336 nan 8.300 nan 0.000 0.516 379 V N -0.231 119.699 119.914 0.026 0.000 2.307 379 V HA -0.292 3.838 4.120 0.016 0.000 0.245 379 V C 2.574 178.600 176.094 -0.113 0.000 1.045 379 V CA 1.780 64.065 62.300 -0.025 0.000 1.024 379 V CB -1.205 30.600 31.823 -0.029 0.000 0.651 379 V HN 0.339 nan 8.190 nan 0.000 0.449 380 A N -0.327 122.391 122.820 -0.170 0.000 1.902 380 A HA -0.173 4.156 4.320 0.016 0.000 0.217 380 A C 2.218 179.612 177.584 -0.317 0.000 1.181 380 A CA 1.818 53.655 52.037 -0.334 0.000 0.623 380 A CB -0.553 18.291 19.000 -0.259 0.000 0.818 380 A HN 0.495 nan 8.150 nan 0.000 0.443 381 L N -1.148 120.000 121.223 -0.124 0.000 2.012 381 L HA -0.214 4.135 4.340 0.016 0.000 0.210 381 L C 2.884 179.757 176.870 0.005 0.000 1.073 381 L CA 1.595 56.414 54.840 -0.034 0.000 0.748 381 L CB -0.557 41.302 42.059 -0.335 0.000 0.891 381 L HN 0.393 nan 8.230 nan 0.000 0.431 382 R N 0.558 121.043 120.500 -0.026 0.000 2.094 382 R HA -0.211 4.138 4.340 0.016 0.000 0.239 382 R C 1.832 178.136 176.300 0.007 0.000 1.137 382 R CA 2.314 58.430 56.100 0.027 0.000 0.943 382 R CB -0.661 29.659 30.300 0.033 0.000 0.850 382 R HN 0.401 nan 8.270 nan 0.000 0.433 383 D N -0.313 120.031 120.400 -0.093 0.000 2.097 383 D HA -0.156 4.493 4.640 0.016 0.000 0.195 383 D C 1.936 178.200 176.300 -0.061 0.000 0.989 383 D CA 1.076 55.000 54.000 -0.127 0.000 0.827 383 D CB -0.462 40.190 40.800 -0.246 0.000 0.966 383 D HN 0.156 nan 8.370 nan 0.000 0.456 384 F N 0.893 120.831 119.950 -0.020 0.000 2.095 384 F HA -0.100 4.437 4.527 0.015 0.000 0.298 384 F C 2.497 178.293 175.800 -0.007 0.000 1.104 384 F CA 0.660 58.644 58.000 -0.027 0.000 1.232 384 F CB -0.867 38.100 39.000 -0.055 0.000 0.987 384 F HN -0.051 nan 8.300 nan 0.000 0.475 385 L N -1.304 120.045 121.223 0.211 0.000 2.156 385 L HA -0.156 4.194 4.340 0.016 0.000 0.208 385 L C 2.352 179.296 176.870 0.123 0.000 1.095 385 L CA 0.415 55.351 54.840 0.161 0.000 0.770 385 L CB -0.556 41.624 42.059 0.202 0.000 0.914 385 L HN 0.122 nan 8.230 nan 0.000 0.439 386 L N 0.422 121.707 121.223 0.103 0.000 2.046 386 L HA -0.211 4.139 4.340 0.016 0.000 0.208 386 L C 2.596 179.505 176.870 0.065 0.000 1.077 386 L CA 1.728 56.614 54.840 0.076 0.000 0.747 386 L CB -0.368 41.723 42.059 0.054 0.000 0.896 386 L HN 0.380 nan 8.230 nan 0.000 0.432 387 E N -0.479 119.763 120.200 0.070 0.000 2.481 387 E HA 0.100 4.459 4.350 0.016 0.000 0.195 387 E C 0.877 177.513 176.600 0.061 0.000 1.047 387 E CA 0.367 56.804 56.400 0.062 0.000 0.867 387 E CB -0.163 29.576 29.700 0.064 0.000 0.858 387 E HN 0.404 nan 8.360 nan 0.000 0.513 388 A N 1.215 124.074 122.820 0.066 0.000 2.483 388 A HA 0.010 4.340 4.320 0.016 0.000 0.238 388 A C 0.824 178.429 177.584 0.036 0.000 1.070 388 A CA 0.080 52.142 52.037 0.042 0.000 0.770 388 A CB 0.663 19.683 19.000 0.033 0.000 1.008 388 A HN 0.334 nan 8.150 nan 0.000 0.497 389 Q N 0.065 119.879 119.800 0.023 0.000 2.534 389 Q HA 0.117 4.467 4.340 0.016 0.000 0.252 389 Q C -1.169 174.845 176.000 0.023 0.000 0.850 389 Q CA -0.259 55.558 55.803 0.023 0.000 0.974 389 Q CB -0.690 28.058 28.738 0.018 0.000 1.205 389 Q HN 0.805 nan 8.270 nan 0.000 0.593 390 P HA 0.000 nan 4.420 nan 0.000 0.216 390 P CA 0.000 63.113 63.100 0.021 0.000 0.800 390 P CB 0.000 31.710 31.700 0.016 0.000 0.726