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 1u54_1_A DATA FIRST_RESID 115 DATA SEQUENCE QSLTCLIGEK DLRLLEKLGD XXXGVVRRGE WDAPSGKTVS VAVKCLXXXX DATA SEQUENCE XXXXXAMDDF IREVNAMHSL DHRNLIRLYG VVLTPPMKMV TELAPLGSLL DATA SEQUENCE DRLRKHQGHF LLGTLSRYAV QVAEGMGYLE SKRFIHRDLA ARNLLLATRD DATA SEQUENCE LVKIGDFGLM RALPQNDDHX VMQEHRXVPF AWCAPESLKT RTFSHASDTW DATA SEQUENCE MFGVTLWEMF TYGQEPWIGL NGSQILHKID KEGERLPRPE DCPQDIYNVM DATA SEQUENCE VQCWAHKPED RPTFVALRDF LLEAQP 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 115 Q HA 0.000 nan 4.340 nan 0.000 0.214 115 Q C 0.000 176.042 176.000 0.071 0.000 1.003 115 Q CA 0.000 55.838 55.803 0.059 0.000 1.022 115 Q CB 0.000 28.779 28.738 0.069 0.000 1.108 116 S N -2.246 113.512 115.700 0.096 0.000 1.538 116 S HA -0.128 4.342 4.470 0.000 0.000 0.249 116 S C -0.366 174.298 174.600 0.106 0.000 0.938 116 S CA 0.610 58.864 58.200 0.090 0.000 1.162 116 S CB -1.769 61.469 63.200 0.063 0.000 1.368 116 S HN 0.625 nan 8.310 nan 0.000 0.522 117 L N 1.438 122.735 121.223 0.123 0.000 2.400 117 L HA 1.042 5.383 4.340 0.000 0.000 0.264 117 L C 0.241 177.215 176.870 0.173 0.000 1.061 117 L CA -0.326 54.598 54.840 0.139 0.000 0.799 117 L CB -0.017 42.115 42.059 0.121 0.000 1.240 117 L HN 0.248 nan 8.230 nan 0.000 0.461 118 T N -0.182 114.478 114.554 0.175 0.000 2.912 118 T HA 0.755 5.105 4.350 0.000 0.000 0.288 118 T C -0.430 174.319 174.700 0.082 0.000 1.030 118 T CA -0.322 61.859 62.100 0.136 0.000 1.020 118 T CB 1.415 70.378 68.868 0.159 0.000 1.056 118 T HN 1.095 nan 8.240 nan 0.000 0.480 119 C N 0.945 120.274 119.300 0.048 0.000 3.311 119 C HA 0.732 5.193 4.460 0.000 0.000 0.325 119 C C -0.909 174.096 174.990 0.025 0.000 1.352 119 C CA -1.398 57.653 59.018 0.054 0.000 1.308 119 C CB -0.249 27.569 27.740 0.129 0.000 1.619 119 C HN 0.918 nan 8.230 nan 0.000 0.469 120 L N 1.718 122.962 121.223 0.036 0.000 2.426 120 L HA 0.506 4.846 4.340 0.000 0.000 0.271 120 L C -0.123 176.790 176.870 0.073 0.000 1.169 120 L CA 0.162 55.023 54.840 0.035 0.000 0.836 120 L CB 0.494 42.571 42.059 0.030 0.000 1.112 120 L HN 0.605 nan 8.230 nan 0.000 0.465 121 I N 1.718 122.325 120.570 0.061 0.000 2.466 121 I HA 0.340 4.510 4.170 0.000 0.000 0.289 121 I C 0.487 176.657 176.117 0.087 0.000 1.026 121 I CA -0.466 60.902 61.300 0.113 0.000 1.078 121 I CB 2.013 40.050 38.000 0.060 0.000 1.249 121 I HN 0.599 nan 8.210 nan 0.000 0.429 122 G N 3.136 111.998 108.800 0.103 0.000 2.390 122 G HA2 0.126 4.087 3.960 0.000 0.000 0.270 122 G HA3 0.126 4.087 3.960 0.000 0.000 0.270 122 G C 0.517 175.465 174.900 0.080 0.000 1.211 122 G CA -0.267 44.876 45.100 0.072 0.000 0.842 122 G HN 0.846 nan 8.290 nan 0.000 0.519 123 E N 1.255 121.488 120.200 0.054 0.000 2.455 123 E HA -0.117 4.233 4.350 0.000 0.000 0.202 123 E C 1.767 178.401 176.600 0.056 0.000 1.045 123 E CA 0.610 57.042 56.400 0.053 0.000 0.872 123 E CB 0.081 29.799 29.700 0.030 0.000 0.792 123 E HN 0.449 nan 8.360 nan 0.000 0.542 124 K N 0.485 120.917 120.400 0.053 0.000 2.209 124 K HA -0.113 4.208 4.320 0.000 0.000 0.204 124 K C 0.484 177.121 176.600 0.060 0.000 1.048 124 K CA 0.909 57.224 56.287 0.046 0.000 0.940 124 K CB 0.142 32.664 32.500 0.036 0.000 0.729 124 K HN 0.222 nan 8.250 nan 0.000 0.451 125 D N 0.361 120.819 120.400 0.098 0.000 2.427 125 D HA 0.088 4.728 4.640 0.000 0.000 0.224 125 D C -0.460 175.961 176.300 0.201 0.000 1.157 125 D CA -0.017 54.062 54.000 0.132 0.000 0.828 125 D CB 0.264 41.174 40.800 0.185 0.000 0.974 125 D HN -0.058 nan 8.370 nan 0.000 0.498 126 L N 0.809 122.118 121.223 0.145 0.000 2.528 126 L HA 0.273 4.614 4.340 0.000 0.000 0.267 126 L C -0.905 176.018 176.870 0.089 0.000 0.961 126 L CA -0.355 54.571 54.840 0.144 0.000 0.866 126 L CB 1.889 44.027 42.059 0.132 0.000 1.248 126 L HN -0.280 nan 8.230 nan 0.000 0.404 127 R N 5.517 126.067 120.500 0.083 0.000 2.233 127 R HA 0.511 4.851 4.340 0.000 0.000 0.334 127 R C -0.676 175.659 176.300 0.058 0.000 1.037 127 R CA -0.761 55.374 56.100 0.059 0.000 0.920 127 R CB 0.777 31.106 30.300 0.048 0.000 1.137 127 R HN 0.554 nan 8.270 nan 0.000 0.492 128 L N 3.873 125.125 121.223 0.048 0.000 2.482 128 L HA 0.135 4.476 4.340 0.000 0.000 0.273 128 L C 0.683 177.574 176.870 0.036 0.000 1.228 128 L CA 0.480 55.345 54.840 0.042 0.000 0.827 128 L CB 0.168 42.246 42.059 0.032 0.000 1.099 128 L HN 0.478 nan 8.230 nan 0.000 0.494 129 L N -0.361 120.882 121.223 0.034 0.000 3.096 129 L HA 0.325 4.666 4.340 0.000 0.000 0.232 129 L C -0.187 176.697 176.870 0.023 0.000 1.743 129 L CA -0.902 53.955 54.840 0.029 0.000 1.753 129 L CB 0.274 42.352 42.059 0.032 0.000 1.881 129 L HN 0.586 nan 8.230 nan 0.000 0.538 130 E N 1.721 121.934 120.200 0.021 0.000 2.415 130 E HA 0.002 4.352 4.350 0.000 0.000 0.262 130 E C -1.049 175.560 176.600 0.015 0.000 1.038 130 E CA -0.088 56.322 56.400 0.017 0.000 0.921 130 E CB 0.426 30.136 29.700 0.016 0.000 0.950 130 E HN 0.283 nan 8.360 nan 0.000 0.438 131 K N 3.447 123.854 120.400 0.012 0.000 2.294 131 K HA 0.074 4.394 4.320 0.000 0.000 0.288 131 K C 0.989 177.593 176.600 0.007 0.000 1.072 131 K CA -0.079 56.213 56.287 0.009 0.000 0.960 131 K CB 0.249 32.752 32.500 0.007 0.000 1.043 131 K HN 0.487 nan 8.250 nan 0.000 0.455 132 L N 1.238 122.464 121.223 0.006 0.000 2.156 132 L HA -0.032 4.308 4.340 0.000 0.000 0.208 132 L C 1.209 178.076 176.870 -0.004 0.000 1.095 132 L CA 0.634 55.475 54.840 0.002 0.000 0.770 132 L CB -0.106 41.954 42.059 0.001 0.000 0.914 132 L HN 0.727 nan 8.230 nan 0.000 0.439 133 G N -1.913 106.883 108.800 -0.006 0.000 2.632 133 G HA2 0.263 4.223 3.960 0.000 0.000 0.292 133 G HA3 0.263 4.223 3.960 0.000 0.000 0.292 133 G C -1.685 173.209 174.900 -0.009 0.000 1.465 133 G CA -0.674 44.419 45.100 -0.011 0.000 0.824 133 G HN -0.276 nan 8.290 nan 0.000 0.509 139 V N -0.729 119.192 119.914 0.011 0.000 2.966 139 V HA 0.689 4.809 4.120 0.000 0.000 0.317 139 V C 0.136 176.234 176.094 0.007 0.000 1.070 139 V CA -0.618 61.686 62.300 0.005 0.000 1.008 139 V CB 1.867 33.693 31.823 0.005 0.000 1.070 139 V HN 0.630 nan 8.190 nan 0.000 0.457 140 V N 3.467 123.381 119.914 0.000 0.000 2.483 140 V HA 0.611 4.731 4.120 0.000 0.000 0.295 140 V C -0.098 175.998 176.094 0.005 0.000 1.035 140 V CA -0.611 61.689 62.300 -0.001 0.000 0.896 140 V CB 1.600 33.416 31.823 -0.013 0.000 0.986 140 V HN 0.830 nan 8.190 nan 0.000 0.447 141 R N 2.557 123.063 120.500 0.011 0.000 2.725 141 R HA 0.521 4.862 4.340 0.000 0.000 0.277 141 R C -0.675 175.639 176.300 0.023 0.000 0.987 141 R CA -0.953 55.157 56.100 0.016 0.000 0.901 141 R CB 2.745 33.057 30.300 0.020 0.000 1.207 141 R HN 0.642 nan 8.270 nan 0.000 0.463 142 R N 0.663 121.179 120.500 0.027 0.000 2.531 142 R HA 0.501 4.841 4.340 0.000 0.000 0.273 142 R C -0.476 175.854 176.300 0.050 0.000 1.070 142 R CA 0.012 56.135 56.100 0.039 0.000 1.112 142 R CB 1.123 31.445 30.300 0.037 0.000 1.049 142 R HN 0.833 nan 8.270 nan 0.000 0.508 143 G N 1.341 110.183 108.800 0.071 0.000 2.682 143 G HA2 0.299 4.259 3.960 0.000 0.000 0.290 143 G HA3 0.299 4.259 3.960 0.000 0.000 0.290 143 G C -1.628 173.342 174.900 0.116 0.000 1.425 143 G CA -0.591 44.561 45.100 0.086 0.000 0.807 143 G HN 0.556 nan 8.290 nan 0.000 0.482 144 E N -0.001 120.273 120.200 0.124 0.000 2.182 144 E HA 0.218 4.568 4.350 0.000 0.000 0.258 144 E C -1.637 175.086 176.600 0.206 0.000 0.879 144 E CA -0.605 55.876 56.400 0.134 0.000 0.754 144 E CB 2.343 32.092 29.700 0.080 0.000 1.162 144 E HN 0.407 nan 8.360 nan 0.000 0.419 145 W N 4.902 126.214 121.300 0.020 0.000 2.283 145 W HA 0.254 4.915 4.660 0.000 0.000 0.317 145 W C -0.599 175.912 176.519 -0.013 0.000 1.042 145 W CA -1.119 56.232 57.345 0.011 0.000 1.348 145 W CB 0.584 30.056 29.460 0.020 0.000 1.216 145 W HN 0.320 nan 8.180 nan 0.000 0.404 146 D N 5.435 125.749 120.400 -0.145 0.000 2.662 146 D HA 0.200 4.840 4.640 0.000 0.000 0.228 146 D C 0.656 176.587 176.300 -0.614 0.000 1.093 146 D CA 0.420 54.247 54.000 -0.288 0.000 1.075 146 D CB -0.195 40.538 40.800 -0.112 0.000 1.122 146 D HN 0.418 nan 8.370 nan 0.000 0.475 147 A N 2.597 124.764 122.820 -1.089 0.000 2.492 147 A HA 0.160 4.480 4.320 0.000 0.000 0.236 147 A C -1.273 175.908 177.584 -0.671 0.000 1.078 147 A CA -0.804 50.331 52.037 -1.502 0.000 0.773 147 A CB 0.118 18.127 19.000 -1.651 0.000 1.023 147 A HN 0.238 nan 8.150 nan 0.000 0.504 148 P HA 0.000 nan 4.420 nan 0.000 0.285 148 P C 0.222 177.409 177.300 -0.188 0.000 1.521 148 P CA 0.928 63.897 63.100 -0.219 0.000 0.792 148 P CB -0.558 31.089 31.700 -0.087 0.000 1.613 149 S N -2.932 112.622 115.700 -0.243 0.000 2.749 149 S HA 0.448 4.918 4.470 0.000 0.000 0.246 149 S C 1.525 176.035 174.600 -0.151 0.000 1.023 149 S CA 0.115 58.214 58.200 -0.168 0.000 1.012 149 S CB -0.127 62.973 63.200 -0.167 0.000 0.942 149 S HN 0.284 nan 8.310 nan 0.000 0.531 150 G N 2.343 111.046 108.800 -0.162 0.000 2.507 150 G HA2 -0.340 3.620 3.960 0.000 0.000 0.240 150 G HA3 -0.340 3.620 3.960 0.000 0.000 0.240 150 G C 0.102 174.898 174.900 -0.173 0.000 1.119 150 G CA 0.342 45.358 45.100 -0.141 0.000 0.664 150 G HN 0.569 nan 8.290 nan 0.000 0.516 151 K N 1.962 122.241 120.400 -0.202 0.000 2.419 151 K HA 0.295 4.616 4.320 0.000 0.000 0.282 151 K C 0.123 176.576 176.600 -0.245 0.000 1.056 151 K CA 0.319 56.491 56.287 -0.193 0.000 1.035 151 K CB 0.638 33.027 32.500 -0.184 0.000 0.921 151 K HN 0.174 nan 8.250 nan 0.000 0.472 152 T N 3.007 117.467 114.554 -0.157 0.000 2.814 152 T HA 0.226 4.576 4.350 0.000 0.000 0.297 152 T C -0.322 174.335 174.700 -0.073 0.000 0.956 152 T CA -0.548 61.480 62.100 -0.120 0.000 1.123 152 T CB 0.281 69.115 68.868 -0.057 0.000 0.902 152 T HN 0.216 nan 8.240 nan 0.000 0.528 153 V N 3.940 123.838 119.914 -0.026 0.000 2.769 153 V HA 0.515 4.635 4.120 0.000 0.000 0.312 153 V C 0.187 176.378 176.094 0.163 0.000 1.061 153 V CA -1.044 61.291 62.300 0.057 0.000 0.931 153 V CB 2.266 34.129 31.823 0.066 0.000 1.010 153 V HN 0.808 nan 8.190 nan 0.000 0.433 154 S N 2.301 118.094 115.700 0.155 0.000 2.475 154 S HA 0.712 5.182 4.470 0.000 0.000 0.281 154 S C -0.338 174.397 174.600 0.225 0.000 1.198 154 S CA -0.483 57.813 58.200 0.160 0.000 1.063 154 S CB 1.129 64.394 63.200 0.109 0.000 0.972 154 S HN 0.952 nan 8.310 nan 0.000 0.486 155 V N 0.909 120.947 119.914 0.206 0.000 2.888 155 V HA 0.975 5.095 4.120 0.000 0.000 0.309 155 V C -0.172 175.988 176.094 0.111 0.000 1.114 155 V CA -1.316 61.115 62.300 0.219 0.000 0.940 155 V CB 1.248 33.236 31.823 0.276 0.000 1.021 155 V HN 0.848 nan 8.190 nan 0.000 0.426 156 A N 2.854 125.708 122.820 0.058 0.000 2.302 156 A HA 0.855 5.175 4.320 0.000 0.000 0.285 156 A C -0.293 177.294 177.584 0.005 0.000 1.105 156 A CA -0.566 51.483 52.037 0.019 0.000 0.816 156 A CB 1.290 20.284 19.000 -0.011 0.000 1.067 156 A HN 1.686 nan 8.150 nan 0.000 0.489 157 V N 2.292 122.210 119.914 0.006 0.000 2.439 157 V HA 0.231 4.352 4.120 0.000 0.000 0.277 157 V C -0.059 176.041 176.094 0.010 0.000 1.008 157 V CA -0.499 61.806 62.300 0.008 0.000 0.846 157 V CB 1.140 32.978 31.823 0.025 0.000 1.031 157 V HN 0.924 nan 8.190 nan 0.000 0.441 158 K N 3.897 124.298 120.400 0.002 0.000 2.127 158 K HA 0.347 4.668 4.320 0.000 0.000 0.261 158 K C 0.118 176.766 176.600 0.081 0.000 1.129 158 K CA -0.242 56.053 56.287 0.012 0.000 0.993 158 K CB -0.197 32.282 32.500 -0.034 0.000 1.410 158 K HN 0.766 nan 8.250 nan 0.000 0.380 159 C N 2.690 122.031 119.300 0.068 0.000 2.705 159 C HA 0.465 4.925 4.460 0.000 0.000 0.348 159 C C 0.450 175.496 174.990 0.093 0.000 1.386 159 C CA -0.728 58.338 59.018 0.079 0.000 2.361 159 C CB -0.272 27.489 27.740 0.035 0.000 2.486 159 C HN 0.882 nan 8.230 nan 0.000 0.728 171 M N 1.378 120.985 119.600 0.013 0.000 2.156 171 M HA 0.065 4.545 4.480 0.000 0.000 0.264 171 M C 1.119 177.457 176.300 0.063 0.000 1.067 171 M CA 2.742 58.056 55.300 0.023 0.000 1.131 171 M CB -0.841 31.746 32.600 -0.022 0.000 1.368 171 M HN 0.404 nan 8.290 nan 0.000 0.416 172 D N 0.239 120.653 120.400 0.023 0.000 2.182 172 D HA -0.172 4.469 4.640 0.000 0.000 0.201 172 D C 1.054 177.367 176.300 0.021 0.000 0.986 172 D CA 1.555 55.564 54.000 0.015 0.000 0.847 172 D CB 0.015 40.804 40.800 -0.018 0.000 0.942 172 D HN 0.468 nan 8.370 nan 0.000 0.467 173 D N -1.373 119.045 120.400 0.029 0.000 2.354 173 D HA -0.022 4.618 4.640 0.000 0.000 0.209 173 D C 1.250 177.571 176.300 0.035 0.000 1.015 173 D CA 0.010 54.015 54.000 0.008 0.000 0.867 173 D CB 0.145 40.941 40.800 -0.007 0.000 0.933 173 D HN 0.250 nan 8.370 nan 0.000 0.520 174 F N 0.941 120.862 119.950 -0.049 0.000 2.147 174 F HA 0.107 4.635 4.527 0.001 0.000 0.291 174 F C 1.972 177.744 175.800 -0.047 0.000 1.093 174 F CA 0.735 58.706 58.000 -0.047 0.000 1.263 174 F CB -0.070 38.903 39.000 -0.044 0.000 1.036 174 F HN -0.244 nan 8.300 nan 0.000 0.481 175 I N 0.070 120.764 120.570 0.207 0.000 2.830 175 I HA -0.144 4.026 4.170 0.000 0.000 0.263 175 I C 2.466 178.569 176.117 -0.024 0.000 1.230 175 I CA 0.671 62.036 61.300 0.108 0.000 1.480 175 I CB -0.321 37.768 38.000 0.150 0.000 1.095 175 I HN 0.101 nan 8.210 nan 0.000 0.455 176 R N 0.519 120.997 120.500 -0.037 0.000 2.075 176 R HA -0.203 4.137 4.340 0.000 0.000 0.232 176 R C 2.220 178.453 176.300 -0.112 0.000 1.126 176 R CA 1.636 57.699 56.100 -0.062 0.000 0.963 176 R CB -0.077 30.189 30.300 -0.056 0.000 0.858 176 R HN 0.350 nan 8.270 nan 0.000 0.435 177 E N -0.178 119.926 120.200 -0.160 0.000 2.072 177 E HA -0.151 4.200 4.350 0.000 0.000 0.191 177 E C 1.830 178.300 176.600 -0.216 0.000 0.985 177 E CA 1.257 57.545 56.400 -0.187 0.000 0.801 177 E CB 0.127 29.694 29.700 -0.221 0.000 0.750 177 E HN 0.100 nan 8.360 nan 0.000 0.452 178 V N 2.063 121.796 119.914 -0.302 0.000 2.282 178 V HA -0.304 3.817 4.120 0.000 0.000 0.249 178 V C 2.032 178.051 176.094 -0.125 0.000 1.057 178 V CA 2.078 64.227 62.300 -0.251 0.000 1.032 178 V CB -0.647 31.023 31.823 -0.256 0.000 0.645 178 V HN 0.369 nan 8.190 nan 0.000 0.447 179 N N -0.052 118.592 118.700 -0.093 0.000 2.381 179 N HA -0.056 4.685 4.740 0.000 0.000 0.182 179 N C 1.711 177.183 175.510 -0.063 0.000 1.025 179 N CA 1.395 54.432 53.050 -0.022 0.000 0.888 179 N CB -0.245 38.238 38.487 -0.006 0.000 0.965 179 N HN 0.538 nan 8.380 nan 0.000 0.438 180 A N 0.542 123.261 122.820 -0.168 0.000 1.874 180 A HA 0.050 4.370 4.320 0.000 0.000 0.214 180 A C 2.229 179.549 177.584 -0.440 0.000 1.189 180 A CA 0.713 52.543 52.037 -0.346 0.000 0.615 180 A CB -0.382 18.435 19.000 -0.305 0.000 0.830 180 A HN 0.142 nan 8.150 nan 0.000 0.443 181 M N -1.212 118.202 119.600 -0.310 0.000 2.358 181 M HA -0.138 4.343 4.480 0.000 0.000 0.264 181 M C 1.930 178.125 176.300 -0.175 0.000 1.064 181 M CA 1.721 56.836 55.300 -0.309 0.000 1.093 181 M CB -0.159 32.344 32.600 -0.163 0.000 1.401 181 M HN 0.737 nan 8.290 nan 0.000 0.440 182 H N -0.662 118.298 119.070 -0.184 0.000 2.355 182 H HA -0.015 4.542 4.556 0.001 0.000 0.303 182 H C 1.949 177.244 175.328 -0.055 0.000 1.061 182 H CA 1.983 57.974 56.048 -0.096 0.000 1.368 182 H CB -0.321 29.401 29.762 -0.067 0.000 1.412 182 H HN 0.361 nan 8.280 nan 0.000 0.523 183 S N 1.241 116.816 115.700 -0.208 0.000 2.368 183 S HA -0.172 4.298 4.470 0.000 0.000 0.226 183 S C 1.094 175.658 174.600 -0.060 0.000 1.044 183 S CA 1.245 59.366 58.200 -0.133 0.000 1.062 183 S CB -0.910 62.333 63.200 0.072 0.000 0.931 183 S HN 0.319 nan 8.310 nan 0.000 0.440 184 L N 2.138 123.303 121.223 -0.097 0.000 2.436 184 L HA 0.533 4.873 4.340 0.000 0.000 0.265 184 L C -0.181 176.696 176.870 0.012 0.000 1.168 184 L CA -0.254 54.608 54.840 0.037 0.000 0.815 184 L CB 0.185 42.139 42.059 -0.174 0.000 1.109 184 L HN 0.211 nan 8.230 nan 0.000 0.462 185 D N 1.256 121.696 120.400 0.066 0.000 2.591 185 D HA 0.324 4.965 4.640 0.000 0.000 0.222 185 D C -1.396 174.806 176.300 -0.163 0.000 1.360 185 D CA -0.249 53.738 54.000 -0.022 0.000 0.967 185 D CB 0.861 41.684 40.800 0.038 0.000 1.456 185 D HN 0.538 nan 8.370 nan 0.000 0.588 186 H N 2.797 121.694 119.070 -0.288 0.000 3.114 186 H HA 0.174 4.730 4.556 0.000 0.000 0.325 186 H C 0.182 175.402 175.328 -0.180 0.000 1.206 186 H CA -0.352 55.476 56.048 -0.366 0.000 1.316 186 H CB 1.786 31.133 29.762 -0.692 0.000 1.981 186 H HN 0.474 nan 8.280 nan 0.000 0.527 187 R N 2.824 123.207 120.500 -0.195 0.000 2.096 187 R HA -0.049 4.292 4.340 0.000 0.000 0.235 187 R C 0.146 176.524 176.300 0.130 0.000 1.127 187 R CA 2.136 58.215 56.100 -0.034 0.000 0.968 187 R CB 0.017 30.249 30.300 -0.113 0.000 0.861 187 R HN 0.543 nan 8.270 nan 0.000 0.440 188 N N -0.307 118.621 118.700 0.381 0.000 2.383 188 N HA 0.132 4.873 4.740 0.000 0.000 0.192 188 N C -0.721 174.837 175.510 0.080 0.000 1.141 188 N CA -0.176 52.994 53.050 0.201 0.000 0.851 188 N CB 0.405 38.987 38.487 0.158 0.000 0.976 188 N HN 0.108 nan 8.380 nan 0.000 0.465 189 L N 0.754 122.033 121.223 0.092 0.000 2.342 189 L HA 0.474 4.814 4.340 0.000 0.000 0.271 189 L C -0.176 176.766 176.870 0.121 0.000 1.008 189 L CA -1.085 53.834 54.840 0.130 0.000 0.818 189 L CB 1.909 43.995 42.059 0.046 0.000 1.296 189 L HN -0.045 nan 8.230 nan 0.000 0.427 190 I N 2.313 123.003 120.570 0.200 0.000 2.556 190 I HA 0.143 4.314 4.170 0.000 0.000 0.284 190 I C 0.624 176.755 176.117 0.023 0.000 1.114 190 I CA 0.108 61.454 61.300 0.077 0.000 1.418 190 I CB 0.700 38.723 38.000 0.038 0.000 1.394 190 I HN 0.574 nan 8.210 nan 0.000 0.552 191 R N 4.677 125.103 120.500 -0.124 0.000 2.441 191 R HA 0.321 4.662 4.340 0.000 0.000 0.284 191 R C -0.432 175.687 176.300 -0.302 0.000 1.070 191 R CA -0.847 55.135 56.100 -0.197 0.000 1.047 191 R CB 1.008 31.176 30.300 -0.220 0.000 1.016 191 R HN 0.347 nan 8.270 nan 0.000 0.477 192 L N 3.166 124.270 121.223 -0.199 0.000 2.265 192 L HA 0.167 4.507 4.340 0.000 0.000 0.288 192 L C -0.167 176.619 176.870 -0.139 0.000 1.058 192 L CA 0.272 54.995 54.840 -0.197 0.000 0.809 192 L CB 0.516 42.508 42.059 -0.112 0.000 1.179 192 L HN 0.654 nan 8.230 nan 0.000 0.429 193 Y N 4.339 124.550 120.300 -0.147 0.000 2.365 193 Y HA 0.392 4.942 4.550 0.000 0.000 0.293 193 Y C 1.479 177.200 175.900 -0.298 0.000 1.119 193 Y CA 0.013 57.974 58.100 -0.231 0.000 1.203 193 Y CB 0.429 38.613 38.460 -0.461 0.000 1.026 193 Y HN 0.785 nan 8.280 nan 0.000 0.549 194 G N -0.794 107.908 108.800 -0.162 0.000 2.322 194 G HA2 0.409 4.369 3.960 0.000 0.000 0.295 194 G HA3 0.409 4.369 3.960 0.000 0.000 0.295 194 G C -2.274 172.539 174.900 -0.145 0.000 1.369 194 G CA -0.737 44.258 45.100 -0.175 0.000 0.821 194 G HN -0.224 nan 8.290 nan 0.000 0.536 195 V N -0.394 119.474 119.914 -0.078 0.000 2.760 195 V HA 0.623 4.743 4.120 0.000 0.000 0.309 195 V C -0.352 175.754 176.094 0.021 0.000 1.077 195 V CA -0.715 61.595 62.300 0.016 0.000 0.910 195 V CB 1.969 33.833 31.823 0.068 0.000 1.008 195 V HN 0.787 nan 8.190 nan 0.000 0.424 196 V N 5.973 125.914 119.914 0.045 0.000 2.370 196 V HA 0.364 4.485 4.120 0.000 0.000 0.279 196 V C 0.568 176.655 176.094 -0.012 0.000 1.029 196 V CA -0.158 62.150 62.300 0.014 0.000 0.870 196 V CB 1.436 33.263 31.823 0.007 0.000 0.984 196 V HN 0.766 nan 8.190 nan 0.000 0.451 197 L N 3.193 124.400 121.223 -0.028 0.000 2.640 197 L HA 0.135 4.475 4.340 0.000 0.000 0.230 197 L C 1.231 178.051 176.870 -0.083 0.000 1.123 197 L CA 0.089 54.884 54.840 -0.074 0.000 0.900 197 L CB 0.066 42.099 42.059 -0.044 0.000 1.146 197 L HN 0.805 nan 8.230 nan 0.000 0.484 198 T N -0.509 114.013 114.554 -0.054 0.000 2.901 198 T HA 0.226 4.576 4.350 0.000 0.000 0.301 198 T C -2.392 172.267 174.700 -0.069 0.000 1.012 198 T CA -1.515 60.556 62.100 -0.048 0.000 1.135 198 T CB 0.538 69.392 68.868 -0.022 0.000 0.936 198 T HN -0.095 nan 8.240 nan 0.000 0.539 199 P HA 0.296 nan 4.420 nan 0.000 0.280 199 P C -2.282 174.983 177.300 -0.059 0.000 1.244 199 P CA -1.519 61.532 63.100 -0.082 0.000 0.784 199 P CB -0.195 31.462 31.700 -0.072 0.000 0.913 200 P HA 0.201 nan 4.420 nan 0.000 0.276 200 P C 0.317 177.540 177.300 -0.128 0.000 1.235 200 P CA -0.024 63.019 63.100 -0.095 0.000 0.772 200 P CB 0.517 32.177 31.700 -0.066 0.000 0.871 201 M N 2.423 121.879 119.600 -0.241 0.000 2.252 201 M HA 0.100 4.580 4.480 0.000 0.000 0.321 201 M C 0.619 176.804 176.300 -0.192 0.000 1.070 201 M CA 0.941 56.032 55.300 -0.349 0.000 1.143 201 M CB -0.084 32.014 32.600 -0.838 0.000 1.498 201 M HN 0.296 nan 8.290 nan 0.000 0.445 202 K N 2.193 122.596 120.400 0.006 0.000 2.464 202 K HA 0.580 4.900 4.320 0.000 0.000 0.253 202 K C -1.281 175.503 176.600 0.306 0.000 0.933 202 K CA -0.657 55.736 56.287 0.176 0.000 0.801 202 K CB 2.732 35.271 32.500 0.065 0.000 1.271 202 K HN 0.641 nan 8.250 nan 0.000 0.430 203 M N 2.949 122.686 119.600 0.229 0.000 2.088 203 M HA 0.233 4.713 4.480 0.000 0.000 0.346 203 M C -1.181 175.088 176.300 -0.052 0.000 1.111 203 M CA -0.875 54.430 55.300 0.009 0.000 1.017 203 M CB 1.251 33.748 32.600 -0.173 0.000 1.568 203 M HN 0.339 nan 8.290 nan 0.000 0.445 204 V N 4.652 124.501 119.914 -0.108 0.000 2.304 204 V HA 0.344 4.464 4.120 0.000 0.000 0.269 204 V C 0.354 176.347 176.094 -0.168 0.000 1.036 204 V CA -0.519 61.697 62.300 -0.140 0.000 0.840 204 V CB 0.712 32.371 31.823 -0.272 0.000 1.036 204 V HN 0.918 nan 8.190 nan 0.000 0.466 205 T N 0.808 115.266 114.554 -0.159 0.000 2.948 205 T HA 0.534 4.885 4.350 0.000 0.000 0.285 205 T C -0.093 174.408 174.700 -0.332 0.000 1.019 205 T CA -0.755 61.173 62.100 -0.287 0.000 1.013 205 T CB 1.858 70.615 68.868 -0.185 0.000 1.117 205 T HN 0.658 nan 8.240 nan 0.000 0.533 206 E N 0.291 120.129 120.200 -0.603 0.000 2.414 206 E HA 0.155 4.505 4.350 0.000 0.000 0.263 206 E C -0.940 175.604 176.600 -0.094 0.000 1.000 206 E CA -0.579 55.598 56.400 -0.372 0.000 0.914 206 E CB 0.449 29.925 29.700 -0.375 0.000 0.948 206 E HN 0.565 nan 8.360 nan 0.000 0.444 207 L N 3.827 125.070 121.223 0.034 0.000 2.307 207 L HA 0.492 4.833 4.340 0.000 0.000 0.282 207 L C -0.901 175.985 176.870 0.027 0.000 1.051 207 L CA -0.082 54.779 54.840 0.035 0.000 0.804 207 L CB 1.446 43.549 42.059 0.073 0.000 1.197 207 L HN 0.544 nan 8.230 nan 0.000 0.431 208 A N 6.638 129.463 122.820 0.008 0.000 2.394 208 A HA 0.587 4.907 4.320 0.000 0.000 0.333 208 A C -1.891 175.700 177.584 0.013 0.000 1.397 208 A CA -1.180 50.862 52.037 0.008 0.000 0.884 208 A CB 0.064 19.055 19.000 -0.014 0.000 1.147 208 A HN 0.718 nan 8.150 nan 0.000 0.505 209 P HA -0.111 nan 4.420 nan 0.000 0.222 209 P C 1.011 178.325 177.300 0.023 0.000 1.147 209 P CA 0.846 63.962 63.100 0.027 0.000 0.790 209 P CB 0.169 31.889 31.700 0.033 0.000 0.780 210 L N -1.928 119.309 121.223 0.023 0.000 2.554 210 L HA 0.187 4.528 4.340 0.000 0.000 0.226 210 L C 1.633 178.517 176.870 0.024 0.000 1.137 210 L CA 0.488 55.345 54.840 0.028 0.000 0.863 210 L CB -1.107 40.975 42.059 0.040 0.000 0.985 210 L HN 0.112 nan 8.230 nan 0.000 0.451 211 G N 0.070 108.875 108.800 0.008 0.000 2.512 211 G HA2 -0.316 3.644 3.960 0.000 0.000 0.254 211 G HA3 -0.316 3.644 3.960 0.000 0.000 0.254 211 G C -0.035 174.854 174.900 -0.019 0.000 1.199 211 G CA -0.055 45.043 45.100 -0.003 0.000 0.941 211 G HN 0.187 nan 8.290 nan 0.000 0.569 212 S N 0.198 115.888 115.700 -0.017 0.000 2.448 212 S HA 0.396 4.866 4.470 0.000 0.000 0.279 212 S C 1.568 176.147 174.600 -0.035 0.000 1.195 212 S CA 0.413 58.591 58.200 -0.037 0.000 1.051 212 S CB 0.847 64.027 63.200 -0.033 0.000 0.948 212 S HN 1.408 nan 8.310 nan 0.000 0.493 213 L N 6.576 127.750 121.223 -0.081 0.000 2.013 213 L HA -0.095 4.246 4.340 0.000 0.000 0.212 213 L C 2.071 178.884 176.870 -0.094 0.000 1.073 213 L CA 1.986 56.755 54.840 -0.119 0.000 0.753 213 L CB -0.825 41.086 42.059 -0.246 0.000 0.890 213 L HN 0.804 nan 8.230 nan 0.000 0.432 214 L N -0.435 120.740 121.223 -0.079 0.000 2.013 214 L HA -0.268 4.072 4.340 0.000 0.000 0.212 214 L C 2.093 178.951 176.870 -0.019 0.000 1.073 214 L CA 2.131 56.943 54.840 -0.047 0.000 0.753 214 L CB -0.971 41.079 42.059 -0.014 0.000 0.890 214 L HN 0.355 nan 8.230 nan 0.000 0.432 215 D N -0.561 119.832 120.400 -0.011 0.000 2.158 215 D HA -0.196 4.445 4.640 0.000 0.000 0.197 215 D C 2.297 178.603 176.300 0.010 0.000 0.995 215 D CA 1.332 55.330 54.000 -0.004 0.000 0.846 215 D CB -0.149 40.651 40.800 -0.000 0.000 0.941 215 D HN 0.456 nan 8.370 nan 0.000 0.456 216 R N -0.010 120.530 120.500 0.067 0.000 2.093 216 R HA 0.071 4.412 4.340 0.000 0.000 0.224 216 R C 2.606 179.061 176.300 0.258 0.000 1.101 216 R CA 0.286 56.517 56.100 0.219 0.000 0.979 216 R CB -0.346 30.193 30.300 0.398 0.000 0.877 216 R HN 0.229 nan 8.270 nan 0.000 0.441 217 L N 0.475 121.742 121.223 0.073 0.000 2.079 217 L HA -0.185 4.155 4.340 0.000 0.000 0.210 217 L C 2.520 179.459 176.870 0.115 0.000 1.081 217 L CA 1.532 56.398 54.840 0.043 0.000 0.752 217 L CB -0.340 41.647 42.059 -0.121 0.000 0.896 217 L HN 0.139 nan 8.230 nan 0.000 0.433 218 R N -0.179 120.342 120.500 0.034 0.000 2.148 218 R HA -0.098 4.242 4.340 0.000 0.000 0.223 218 R C 2.120 178.378 176.300 -0.069 0.000 1.088 218 R CA 0.901 57.004 56.100 0.004 0.000 0.985 218 R CB 0.000 30.297 30.300 -0.006 0.000 0.880 218 R HN 0.339 nan 8.270 nan 0.000 0.451 219 K N -0.924 119.360 120.400 -0.194 0.000 2.242 219 K HA 0.025 4.345 4.320 0.000 0.000 0.200 219 K C 0.124 176.456 176.600 -0.446 0.000 1.050 219 K CA 0.763 56.800 56.287 -0.417 0.000 0.981 219 K CB 0.407 32.494 32.500 -0.690 0.000 0.795 219 K HN 0.293 nan 8.250 nan 0.000 0.477 220 H N 0.680 119.802 119.070 0.086 0.000 2.429 220 H HA 0.177 4.734 4.556 0.000 0.000 0.237 220 H C 0.364 175.773 175.328 0.136 0.000 1.378 220 H CA -0.716 55.381 56.048 0.082 0.000 1.170 220 H CB 0.606 30.382 29.762 0.023 0.000 1.671 220 H HN -0.005 nan 8.280 nan 0.000 0.541 221 Q N 0.888 120.697 119.800 0.014 0.000 1.880 221 Q HA -0.204 4.136 4.340 0.000 0.000 0.243 221 Q C 2.308 177.975 176.000 -0.555 0.000 1.047 221 Q CA 2.052 57.646 55.803 -0.348 0.000 0.893 221 Q CB -1.008 27.488 28.738 -0.403 0.000 0.999 221 Q HN 0.738 nan 8.270 nan 0.000 0.419 222 G N 0.123 108.717 108.800 -0.344 0.000 2.650 222 G HA2 -0.218 3.742 3.960 0.000 0.000 0.214 222 G HA3 -0.218 3.742 3.960 0.000 0.000 0.214 222 G C 1.203 176.094 174.900 -0.015 0.000 1.136 222 G CA 0.549 45.508 45.100 -0.235 0.000 0.789 222 G HN 0.581 nan 8.290 nan 0.000 0.536 223 H N 0.248 119.299 119.070 -0.031 0.000 2.460 223 H HA -0.058 4.499 4.556 0.001 0.000 0.297 223 H C -0.060 175.133 175.328 -0.226 0.000 1.103 223 H CA 0.527 56.497 56.048 -0.131 0.000 1.292 223 H CB -0.212 29.426 29.762 -0.207 0.000 1.376 223 H HN 0.290 nan 8.280 nan 0.000 0.531 224 F N 2.309 122.266 119.950 0.012 0.000 2.451 224 F HA 0.140 4.667 4.527 0.000 0.000 0.356 224 F C 0.304 176.108 175.800 0.006 0.000 1.178 224 F CA -0.723 57.278 58.000 0.002 0.000 1.210 224 F CB 0.054 39.179 39.000 0.208 0.000 1.504 224 F HN 0.015 nan 8.300 nan 0.000 0.598 225 L N 3.447 124.662 121.223 -0.012 0.000 2.543 225 L HA -0.023 4.317 4.340 0.000 0.000 0.285 225 L C 0.775 177.680 176.870 0.058 0.000 1.236 225 L CA 0.353 55.203 54.840 0.018 0.000 0.871 225 L CB 0.511 42.538 42.059 -0.053 0.000 1.121 225 L HN 0.622 nan 8.230 nan 0.000 0.501 226 L N 4.488 125.767 121.223 0.093 0.000 2.456 226 L HA -0.024 4.317 4.340 0.000 0.000 0.224 226 L C 2.238 179.152 176.870 0.074 0.000 1.148 226 L CA 0.901 55.815 54.840 0.123 0.000 0.825 226 L CB -1.173 41.022 42.059 0.227 0.000 0.937 226 L HN 0.992 nan 8.230 nan 0.000 0.450 227 G N 0.256 109.070 108.800 0.024 0.000 2.491 227 G HA2 -0.289 3.672 3.960 0.000 0.000 0.218 227 G HA3 -0.289 3.672 3.960 0.000 0.000 0.218 227 G C 1.583 176.433 174.900 -0.083 0.000 1.180 227 G CA 1.528 46.620 45.100 -0.013 0.000 0.774 227 G HN 0.299 nan 8.290 nan 0.000 0.562 228 T N 1.426 115.899 114.554 -0.135 0.000 2.746 228 T HA -0.037 4.313 4.350 0.000 0.000 0.267 228 T C 2.424 176.762 174.700 -0.604 0.000 1.039 228 T CA 1.074 62.986 62.100 -0.312 0.000 1.142 228 T CB -0.222 68.540 68.868 -0.178 0.000 0.866 228 T HN 0.164 nan 8.240 nan 0.000 0.444 229 L N 0.776 121.793 121.223 -0.344 0.000 2.201 229 L HA -0.044 4.296 4.340 0.000 0.000 0.212 229 L C 2.741 179.498 176.870 -0.188 0.000 1.105 229 L CA 0.831 55.444 54.840 -0.378 0.000 0.775 229 L CB -0.549 41.091 42.059 -0.698 0.000 0.913 229 L HN 0.235 nan 8.230 nan 0.000 0.440 230 S N -0.316 115.357 115.700 -0.045 0.000 2.395 230 S HA -0.064 4.407 4.470 0.000 0.000 0.225 230 S C 2.003 176.638 174.600 0.059 0.000 1.027 230 S CA 0.680 58.946 58.200 0.109 0.000 0.965 230 S CB -0.104 63.190 63.200 0.156 0.000 0.812 230 S HN 0.356 nan 8.310 nan 0.000 0.482 231 R N 0.166 120.634 120.500 -0.053 0.000 2.139 231 R HA -0.127 4.213 4.340 0.000 0.000 0.243 231 R C 1.841 178.199 176.300 0.096 0.000 1.145 231 R CA 1.520 57.606 56.100 -0.023 0.000 0.976 231 R CB -0.418 29.819 30.300 -0.105 0.000 0.866 231 R HN 0.433 nan 8.270 nan 0.000 0.449 232 Y N -0.038 120.305 120.300 0.072 0.000 2.184 232 Y HA 0.008 4.558 4.550 0.001 0.000 0.290 232 Y C 2.513 178.471 175.900 0.097 0.000 1.129 232 Y CA 0.262 58.397 58.100 0.058 0.000 1.144 232 Y CB -1.077 37.381 38.460 -0.004 0.000 0.995 232 Y HN 0.046 nan 8.280 nan 0.000 0.513 233 A N 0.230 123.208 122.820 0.264 0.000 1.865 233 A HA -0.171 4.149 4.320 0.000 0.000 0.217 233 A C 2.503 180.303 177.584 0.360 0.000 1.191 233 A CA 2.296 54.514 52.037 0.302 0.000 0.623 233 A CB -1.312 17.868 19.000 0.300 0.000 0.826 233 A HN 0.219 nan 8.150 nan 0.000 0.444 234 V N -0.124 119.949 119.914 0.265 0.000 2.231 234 V HA -0.410 3.710 4.120 0.000 0.000 0.250 234 V C 2.696 178.904 176.094 0.189 0.000 1.058 234 V CA 2.579 65.004 62.300 0.208 0.000 1.022 234 V CB -1.074 30.839 31.823 0.150 0.000 0.640 234 V HN 0.681 nan 8.190 nan 0.000 0.445 235 Q N -0.838 119.075 119.800 0.190 0.000 2.135 235 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 235 Q C 2.248 178.331 176.000 0.138 0.000 0.981 235 Q CA 1.798 57.700 55.803 0.165 0.000 0.856 235 Q CB -0.295 28.551 28.738 0.180 0.000 0.902 235 Q HN 0.576 nan 8.270 nan 0.000 0.425 236 V N 0.351 120.376 119.914 0.184 0.000 2.515 236 V HA -0.251 3.870 4.120 0.000 0.000 0.250 236 V C 2.053 178.199 176.094 0.085 0.000 1.058 236 V CA 1.720 64.119 62.300 0.165 0.000 1.064 236 V CB -0.703 31.300 31.823 0.299 0.000 0.675 236 V HN 0.405 nan 8.190 nan 0.000 0.461 237 A N -0.550 122.344 122.820 0.123 0.000 1.898 237 A HA -0.159 4.161 4.320 0.000 0.000 0.214 237 A C 2.146 179.695 177.584 -0.059 0.000 1.183 237 A CA 1.421 53.423 52.037 -0.059 0.000 0.622 237 A CB -0.417 18.593 19.000 0.016 0.000 0.824 237 A HN 0.530 nan 8.150 nan 0.000 0.444 238 E N -0.375 119.845 120.200 0.034 0.000 2.049 238 E HA -0.177 4.174 4.350 0.000 0.000 0.198 238 E C 2.104 178.665 176.600 -0.065 0.000 1.007 238 E CA 1.249 57.691 56.400 0.070 0.000 0.809 238 E CB -0.474 29.321 29.700 0.158 0.000 0.749 238 E HN 0.580 nan 8.360 nan 0.000 0.450 239 G N 0.768 109.469 108.800 -0.165 0.000 2.574 239 G HA2 -0.305 3.655 3.960 0.000 0.000 0.220 239 G HA3 -0.305 3.655 3.960 0.000 0.000 0.220 239 G C 1.397 176.115 174.900 -0.304 0.000 1.173 239 G CA 1.257 46.131 45.100 -0.376 0.000 0.772 239 G HN 0.142 nan 8.290 nan 0.000 0.585 240 M N 1.021 120.394 119.600 -0.378 0.000 2.558 240 M HA 0.119 4.599 4.480 0.000 0.000 0.255 240 M C 2.635 178.655 176.300 -0.467 0.000 1.113 240 M CA 0.862 55.768 55.300 -0.658 0.000 1.097 240 M CB -0.449 31.229 32.600 -1.537 0.000 1.426 240 M HN 0.305 nan 8.290 nan 0.000 0.488 241 G N -1.505 107.202 108.800 -0.155 0.000 2.539 241 G HA2 -0.202 3.758 3.960 0.000 0.000 0.215 241 G HA3 -0.202 3.758 3.960 0.000 0.000 0.215 241 G C 1.427 176.391 174.900 0.106 0.000 1.141 241 G CA -0.031 45.123 45.100 0.089 0.000 0.806 241 G HN 0.385 nan 8.290 nan 0.000 0.533 242 Y N 1.516 121.793 120.300 -0.038 0.000 2.114 242 Y HA -0.112 4.438 4.550 0.000 0.000 0.284 242 Y C 2.556 178.484 175.900 0.046 0.000 1.143 242 Y CA 1.528 59.633 58.100 0.008 0.000 1.135 242 Y CB -0.226 38.203 38.460 -0.051 0.000 0.980 242 Y HN 0.085 nan 8.280 nan 0.000 0.499 243 L N 0.192 121.519 121.223 0.173 0.000 2.042 243 L HA -0.251 4.089 4.340 0.000 0.000 0.210 243 L C 2.524 179.507 176.870 0.188 0.000 1.076 243 L CA 2.034 57.005 54.840 0.219 0.000 0.749 243 L CB -0.826 41.402 42.059 0.282 0.000 0.893 243 L HN 0.350 nan 8.230 nan 0.000 0.432 244 E N 0.630 120.927 120.200 0.162 0.000 2.058 244 E HA -0.241 4.110 4.350 0.000 0.000 0.194 244 E C 2.299 178.842 176.600 -0.096 0.000 0.997 244 E CA 1.791 58.222 56.400 0.051 0.000 0.801 244 E CB 0.059 29.793 29.700 0.056 0.000 0.746 244 E HN 0.549 nan 8.360 nan 0.000 0.450 245 S N 0.615 116.260 115.700 -0.092 0.000 2.356 245 S HA -0.138 4.332 4.470 0.000 0.000 0.223 245 S C 1.805 176.291 174.600 -0.190 0.000 1.032 245 S CA 0.951 59.068 58.200 -0.138 0.000 1.005 245 S CB -0.304 62.818 63.200 -0.130 0.000 0.867 245 S HN 0.135 nan 8.310 nan 0.000 0.449 246 K N 0.934 121.180 120.400 -0.258 0.000 2.574 246 K HA 0.132 4.453 4.320 0.000 0.000 0.193 246 K C 0.407 176.701 176.600 -0.511 0.000 1.035 246 K CA 0.200 56.261 56.287 -0.375 0.000 0.982 246 K CB -0.219 32.064 32.500 -0.363 0.000 0.795 246 K HN 0.431 nan 8.250 nan 0.000 0.491 247 R N -0.953 119.403 120.500 -0.239 0.000 3.989 247 R HA -0.167 4.173 4.340 0.000 0.000 0.377 247 R C -0.598 175.628 176.300 -0.125 0.000 1.158 247 R CA 0.546 56.576 56.100 -0.118 0.000 1.035 247 R CB -1.746 28.442 30.300 -0.187 0.000 1.557 247 R HN 0.010 nan 8.270 nan 0.000 0.551 248 F N 1.368 121.379 119.950 0.101 0.000 2.389 248 F HA 0.397 4.924 4.527 0.001 0.000 0.337 248 F C 1.331 177.154 175.800 0.039 0.000 1.112 248 F CA -0.914 57.114 58.000 0.047 0.000 1.192 248 F CB 0.592 39.607 39.000 0.024 0.000 1.185 248 F HN -0.060 nan 8.300 nan 0.000 0.552 249 I N 0.659 121.339 120.570 0.182 0.000 2.433 249 I HA 0.316 4.486 4.170 0.000 0.000 0.292 249 I C 0.718 176.935 176.117 0.167 0.000 1.001 249 I CA -0.713 60.647 61.300 0.099 0.000 1.119 249 I CB 1.762 39.764 38.000 0.003 0.000 1.289 249 I HN 0.642 nan 8.210 nan 0.000 0.438 250 H N 5.806 124.972 119.070 0.159 0.000 2.343 250 H HA 0.057 4.614 4.556 0.000 0.000 0.303 250 H C 1.215 176.597 175.328 0.090 0.000 1.068 250 H CA 1.876 58.010 56.048 0.143 0.000 1.359 250 H CB 0.462 30.319 29.762 0.158 0.000 1.402 250 H HN 0.855 nan 8.280 nan 0.000 0.515 251 R N -0.828 119.840 120.500 0.281 0.000 3.603 251 R HA -0.142 4.198 4.340 0.000 0.000 0.479 251 R C -0.550 175.870 176.300 0.201 0.000 0.745 251 R CA 1.222 57.438 56.100 0.194 0.000 1.476 251 R CB -1.105 29.117 30.300 -0.129 0.000 2.147 251 R HN 0.348 nan 8.270 nan 0.000 0.447 252 D N 0.131 120.708 120.400 0.295 0.000 2.992 252 D HA 0.128 4.768 4.640 0.000 0.000 0.372 252 D C -1.276 175.159 176.300 0.224 0.000 1.374 252 D CA -0.327 53.774 54.000 0.169 0.000 0.769 252 D CB 0.315 41.112 40.800 -0.004 0.000 1.215 252 D HN 0.026 nan 8.370 nan 0.000 0.473 253 L N 1.769 123.143 121.223 0.252 0.000 2.315 253 L HA 0.663 5.004 4.340 0.000 0.000 0.283 253 L C -0.568 176.360 176.870 0.096 0.000 1.089 253 L CA 0.140 55.017 54.840 0.061 0.000 0.833 253 L CB 0.569 42.719 42.059 0.153 0.000 1.170 253 L HN 0.215 nan 8.230 nan 0.000 0.442 254 A N 3.856 126.660 122.820 -0.028 0.000 2.590 254 A HA 0.648 4.969 4.320 0.000 0.000 0.294 254 A C 0.355 177.929 177.584 -0.017 0.000 1.046 254 A CA -0.135 51.889 52.037 -0.021 0.000 0.684 254 A CB 0.339 18.915 19.000 -0.706 0.000 1.279 254 A HN 0.952 nan 8.150 nan 0.000 0.415 255 A N 0.791 123.678 122.820 0.112 0.000 2.125 255 A HA -0.084 4.237 4.320 0.000 0.000 0.219 255 A C 1.825 179.382 177.584 -0.045 0.000 1.156 255 A CA 1.719 53.767 52.037 0.018 0.000 0.671 255 A CB -0.512 18.511 19.000 0.038 0.000 0.794 255 A HN 1.027 nan 8.150 nan 0.000 0.459 256 R N -0.569 119.888 120.500 -0.071 0.000 2.307 256 R HA 0.057 4.398 4.340 0.000 0.000 0.199 256 R C 0.248 176.473 176.300 -0.126 0.000 1.000 256 R CA 1.411 57.453 56.100 -0.097 0.000 1.023 256 R CB -0.558 29.674 30.300 -0.112 0.000 0.908 256 R HN 0.560 nan 8.270 nan 0.000 0.473 257 N N 0.441 119.053 118.700 -0.146 0.000 2.214 257 N HA 0.220 4.960 4.740 0.000 0.000 0.214 257 N C -0.747 174.662 175.510 -0.169 0.000 1.132 257 N CA -0.326 52.625 53.050 -0.164 0.000 0.856 257 N CB 0.593 38.975 38.487 -0.175 0.000 1.020 257 N HN 0.046 nan 8.380 nan 0.000 0.509 258 L N 1.369 122.506 121.223 -0.143 0.000 2.307 258 L HA 0.502 4.843 4.340 0.000 0.000 0.282 258 L C -0.493 176.294 176.870 -0.139 0.000 1.051 258 L CA -0.613 54.140 54.840 -0.145 0.000 0.804 258 L CB 1.196 43.168 42.059 -0.145 0.000 1.197 258 L HN -0.070 nan 8.230 nan 0.000 0.431 259 L N 3.484 124.629 121.223 -0.130 0.000 2.323 259 L HA 0.551 4.892 4.340 0.000 0.000 0.265 259 L C -0.698 176.108 176.870 -0.107 0.000 1.012 259 L CA -0.484 54.294 54.840 -0.104 0.000 0.820 259 L CB 2.271 44.282 42.059 -0.081 0.000 1.334 259 L HN 0.409 nan 8.230 nan 0.000 0.427 260 L N 1.635 122.810 121.223 -0.079 0.000 2.276 260 L HA 0.457 4.798 4.340 0.000 0.000 0.286 260 L C 0.837 177.703 176.870 -0.005 0.000 1.024 260 L CA -0.284 54.524 54.840 -0.053 0.000 0.826 260 L CB 1.609 43.654 42.059 -0.023 0.000 1.211 260 L HN 0.892 nan 8.230 nan 0.000 0.422 261 A N 2.795 125.619 122.820 0.007 0.000 1.832 261 A HA -0.000 4.320 4.320 0.000 0.000 0.214 261 A C 1.171 178.781 177.584 0.044 0.000 1.204 261 A CA 1.651 53.705 52.037 0.028 0.000 0.606 261 A CB -0.196 18.824 19.000 0.034 0.000 0.849 261 A HN 0.663 nan 8.150 nan 0.000 0.445 262 T N -4.819 109.770 114.554 0.060 0.000 2.919 262 T HA 0.469 4.820 4.350 0.000 0.000 0.282 262 T C 0.827 175.593 174.700 0.111 0.000 1.020 262 T CA -0.135 62.009 62.100 0.074 0.000 0.994 262 T CB 1.479 70.391 68.868 0.073 0.000 1.180 262 T HN 0.279 nan 8.240 nan 0.000 0.566 263 R N -0.117 120.457 120.500 0.123 0.000 2.091 263 R HA -0.119 4.221 4.340 0.000 0.000 0.238 263 R C 1.119 177.590 176.300 0.285 0.000 1.136 263 R CA 2.010 58.225 56.100 0.193 0.000 0.959 263 R CB -0.438 29.939 30.300 0.128 0.000 0.856 263 R HN 0.648 nan 8.270 nan 0.000 0.437 264 D N -0.432 120.086 120.400 0.196 0.000 2.347 264 D HA -0.010 4.630 4.640 0.000 0.000 0.213 264 D C -0.327 176.117 176.300 0.240 0.000 0.985 264 D CA 0.495 54.613 54.000 0.196 0.000 0.879 264 D CB 0.277 41.141 40.800 0.106 0.000 0.919 264 D HN 0.044 nan 8.370 nan 0.000 0.526 265 L N 0.682 122.027 121.223 0.202 0.000 2.376 265 L HA 0.467 4.807 4.340 0.000 0.000 0.275 265 L C -1.339 175.579 176.870 0.081 0.000 0.987 265 L CA -0.982 53.941 54.840 0.139 0.000 0.828 265 L CB 2.014 44.128 42.059 0.092 0.000 1.249 265 L HN -0.312 nan 8.230 nan 0.000 0.409 266 V N 5.690 125.638 119.914 0.057 0.000 2.656 266 V HA 0.650 4.770 4.120 0.000 0.000 0.307 266 V C -0.776 175.311 176.094 -0.013 0.000 1.051 266 V CA -0.496 61.772 62.300 -0.054 0.000 0.893 266 V CB 2.144 33.857 31.823 -0.184 0.000 0.999 266 V HN 0.868 nan 8.190 nan 0.000 0.426 267 K N 5.650 126.026 120.400 -0.040 0.000 2.316 267 K HA 0.632 4.952 4.320 0.000 0.000 0.251 267 K C -0.913 175.651 176.600 -0.061 0.000 0.934 267 K CA -0.546 55.729 56.287 -0.019 0.000 0.802 267 K CB 2.351 34.849 32.500 -0.004 0.000 1.171 267 K HN 0.616 nan 8.250 nan 0.000 0.426 268 I N 1.096 121.635 120.570 -0.051 0.000 2.575 268 I HA 0.126 4.296 4.170 0.000 0.000 0.285 268 I C 1.180 177.167 176.117 -0.217 0.000 1.085 268 I CA 0.396 61.615 61.300 -0.135 0.000 1.403 268 I CB 1.137 39.069 38.000 -0.114 0.000 1.409 268 I HN 0.927 nan 8.210 nan 0.000 0.557 269 G N 3.058 111.623 108.800 -0.392 0.000 2.958 269 G HA2 0.033 3.993 3.960 0.000 0.000 0.225 269 G HA3 0.033 3.993 3.960 0.000 0.000 0.225 269 G C -0.248 174.334 174.900 -0.530 0.000 1.036 269 G CA 0.106 44.987 45.100 -0.366 0.000 0.880 269 G HN 0.597 nan 8.290 nan 0.000 0.557 270 D N -0.186 119.775 120.400 -0.731 0.000 2.375 270 D HA 0.269 4.909 4.640 0.000 0.000 0.241 270 D C -0.775 175.175 176.300 -0.582 0.000 1.361 270 D CA -0.742 52.949 54.000 -0.516 0.000 0.995 270 D CB 0.515 41.152 40.800 -0.272 0.000 1.312 270 D HN 0.029 nan 8.370 nan 0.000 0.576 271 F N 1.498 121.357 119.950 -0.153 0.000 2.668 271 F HA 0.299 4.826 4.527 0.000 0.000 0.297 271 F C 2.172 177.802 175.800 -0.283 0.000 1.124 271 F CA -0.498 57.337 58.000 -0.274 0.000 1.353 271 F CB 0.989 39.848 39.000 -0.234 0.000 0.992 271 F HN 0.481 nan 8.300 nan 0.000 0.524 272 G N 0.586 109.299 108.800 -0.146 0.000 2.442 272 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 272 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 272 G C 1.439 176.242 174.900 -0.161 0.000 1.141 272 G CA 0.749 45.762 45.100 -0.145 0.000 0.763 272 G HN 0.410 nan 8.290 nan 0.000 0.554 273 L N -0.092 121.003 121.223 -0.212 0.000 2.607 273 L HA 0.383 4.723 4.340 0.000 0.000 0.228 273 L C 1.301 178.037 176.870 -0.224 0.000 1.123 273 L CA -0.488 54.221 54.840 -0.220 0.000 0.890 273 L CB 0.054 41.971 42.059 -0.237 0.000 1.103 273 L HN 0.210 nan 8.230 nan 0.000 0.468 274 M N 0.893 120.357 119.600 -0.228 0.000 2.248 274 M HA 0.116 4.596 4.480 0.000 0.000 0.345 274 M C -0.340 175.895 176.300 -0.109 0.000 1.243 274 M CA 0.549 55.740 55.300 -0.181 0.000 1.090 274 M CB 0.389 32.879 32.600 -0.184 0.000 1.683 274 M HN -0.038 nan 8.290 nan 0.000 0.450 275 R N 3.061 123.549 120.500 -0.019 0.000 2.604 275 R HA 0.677 5.017 4.340 0.000 0.000 0.281 275 R C -1.631 174.789 176.300 0.199 0.000 1.020 275 R CA -0.458 55.669 56.100 0.046 0.000 0.899 275 R CB 2.058 32.349 30.300 -0.015 0.000 1.205 275 R HN 0.777 nan 8.270 nan 0.000 0.450 276 A N 3.952 126.920 122.820 0.247 0.000 2.301 276 A HA 0.569 4.889 4.320 0.000 0.000 0.312 276 A C -0.584 177.036 177.584 0.060 0.000 1.182 276 A CA -0.575 51.596 52.037 0.224 0.000 0.826 276 A CB 0.473 19.596 19.000 0.205 0.000 1.134 276 A HN 0.615 nan 8.150 nan 0.000 0.501 277 L N 3.785 125.007 121.223 -0.001 0.000 2.305 277 L HA 0.337 4.677 4.340 0.000 0.000 0.281 277 L C -1.821 175.034 176.870 -0.024 0.000 1.085 277 L CA -1.738 53.098 54.840 -0.008 0.000 0.813 277 L CB 1.303 43.352 42.059 -0.017 0.000 1.157 277 L HN 0.534 nan 8.230 nan 0.000 0.436 278 P HA 0.066 nan 4.420 nan 0.000 0.275 278 P C -0.121 177.166 177.300 -0.022 0.000 1.228 278 P CA -0.491 62.601 63.100 -0.013 0.000 0.786 278 P CB 0.916 32.618 31.700 0.003 0.000 0.927 279 Q N 1.551 121.334 119.800 -0.028 0.000 2.308 279 Q HA -0.147 4.193 4.340 0.000 0.000 0.209 279 Q C 0.401 176.389 176.000 -0.021 0.000 0.985 279 Q CA 1.635 57.419 55.803 -0.032 0.000 0.881 279 Q CB -0.907 27.811 28.738 -0.034 0.000 0.917 279 Q HN 0.485 nan 8.270 nan 0.000 0.443 280 N N 0.865 119.558 118.700 -0.011 0.000 2.920 280 N HA 0.128 4.868 4.740 0.000 0.000 0.310 280 N C -1.523 173.989 175.510 0.003 0.000 1.384 280 N CA -0.150 52.897 53.050 -0.004 0.000 1.083 280 N CB 0.451 38.940 38.487 0.003 0.000 1.389 280 N HN -0.045 nan 8.380 nan 0.000 0.521 281 D N -0.941 119.452 120.400 -0.012 0.000 2.878 281 D HA 0.122 4.762 4.640 0.000 0.000 0.211 281 D C -0.653 175.593 176.300 -0.091 0.000 1.271 281 D CA -0.401 53.588 54.000 -0.018 0.000 0.845 281 D CB 1.315 42.121 40.800 0.010 0.000 1.679 281 D HN -0.021 nan 8.370 nan 0.000 0.536 282 D N 0.410 120.662 120.400 -0.245 0.000 2.349 282 D HA 0.060 4.700 4.640 0.000 0.000 0.214 282 D C 0.194 176.129 176.300 -0.609 0.000 1.063 282 D CA 0.452 54.188 54.000 -0.439 0.000 0.847 282 D CB 0.582 41.065 40.800 -0.529 0.000 0.933 282 D HN 0.418 nan 8.370 nan 0.000 0.513 286 M N 4.427 124.109 119.600 0.137 0.000 2.291 286 M HA 0.607 5.087 4.480 0.000 0.000 0.324 286 M C -0.237 176.117 176.300 0.090 0.000 1.148 286 M CA 0.241 55.580 55.300 0.066 0.000 1.104 286 M CB 1.739 34.319 32.600 -0.033 0.000 1.483 286 M HN 0.831 nan 8.290 nan 0.000 0.467 287 Q N 1.281 121.124 119.800 0.072 0.000 2.990 287 Q HA 0.330 4.670 4.340 0.000 0.000 0.255 287 Q C 0.671 176.708 176.000 0.061 0.000 1.040 287 Q CA -0.892 54.955 55.803 0.073 0.000 0.897 287 Q CB 1.007 29.791 28.738 0.077 0.000 1.429 287 Q HN 0.663 nan 8.270 nan 0.000 0.497 288 E N 0.555 120.752 120.200 -0.006 0.000 2.002 288 E HA -0.254 4.096 4.350 0.000 0.000 0.205 288 E C 1.574 178.122 176.600 -0.086 0.000 1.020 288 E CA 1.541 57.883 56.400 -0.095 0.000 0.856 288 E CB -0.409 29.156 29.700 -0.225 0.000 0.788 288 E HN 0.500 nan 8.360 nan 0.000 0.477 289 H N 0.447 119.530 119.070 0.022 0.000 2.460 289 H HA -0.204 4.352 4.556 0.000 0.000 0.275 289 H C 1.145 176.472 175.328 -0.002 0.000 1.135 289 H CA 1.591 57.644 56.048 0.009 0.000 1.067 289 H CB -0.386 29.375 29.762 -0.001 0.000 1.338 289 H HN -0.015 nan 8.280 nan 0.000 0.476 293 P HA 0.528 nan 4.420 nan 0.000 0.282 293 P C 0.414 177.766 177.300 0.086 0.000 1.274 293 P CA -0.116 62.900 63.100 -0.139 0.000 0.770 293 P CB 0.457 32.149 31.700 -0.013 0.000 0.867 294 F N 1.934 122.054 119.950 0.283 0.000 2.075 294 F HA -0.193 4.334 4.527 0.000 0.000 0.297 294 F C 2.520 178.507 175.800 0.312 0.000 1.113 294 F CA 1.415 59.557 58.000 0.236 0.000 1.218 294 F CB -1.145 37.937 39.000 0.136 0.000 0.984 294 F HN 0.315 nan 8.300 nan 0.000 0.472 295 A N -0.411 122.743 122.820 0.556 0.000 2.159 295 A HA -0.242 4.078 4.320 0.000 0.000 0.222 295 A C 1.950 179.718 177.584 0.306 0.000 1.163 295 A CA 1.594 53.884 52.037 0.422 0.000 0.664 295 A CB -1.141 18.012 19.000 0.254 0.000 0.803 295 A HN 0.677 nan 8.150 nan 0.000 0.470 296 W N -0.684 120.796 121.300 0.300 0.000 2.872 296 W HA 0.088 4.749 4.660 0.000 0.000 0.266 296 W C 0.498 177.278 176.519 0.435 0.000 1.276 296 W CA -0.174 57.368 57.345 0.328 0.000 1.471 296 W CB -0.402 29.214 29.460 0.259 0.000 1.071 296 W HN 0.311 nan 8.180 nan 0.000 0.619 297 C N 0.702 120.303 119.300 0.501 0.000 2.520 297 C HA 0.749 5.209 4.460 0.000 0.000 0.376 297 C C 1.069 175.968 174.990 -0.152 0.000 1.268 297 C CA -1.285 57.888 59.018 0.257 0.000 2.414 297 C CB -0.051 27.777 27.740 0.148 0.000 2.521 297 C HN 0.185 nan 8.230 nan 0.000 0.618 298 A N 2.137 124.601 122.820 -0.593 0.000 2.327 298 A HA 0.464 4.784 4.320 0.000 0.000 0.255 298 A C -1.152 175.901 177.584 -0.884 0.000 1.099 298 A CA -0.680 50.497 52.037 -1.433 0.000 0.801 298 A CB -0.553 17.891 19.000 -0.927 0.000 1.062 298 A HN 0.719 nan 8.150 nan 0.000 0.496 299 P HA -0.247 nan 4.420 nan 0.000 0.213 299 P C 1.382 178.464 177.300 -0.364 0.000 1.170 299 P CA 1.886 64.694 63.100 -0.488 0.000 0.902 299 P CB -0.133 31.320 31.700 -0.412 0.000 0.789 300 E N -0.283 119.687 120.200 -0.383 0.000 2.253 300 E HA -0.208 4.143 4.350 0.000 0.000 0.202 300 E C 1.524 177.938 176.600 -0.310 0.000 1.014 300 E CA 1.818 58.039 56.400 -0.298 0.000 0.823 300 E CB -1.177 28.346 29.700 -0.294 0.000 0.736 300 E HN 0.192 nan 8.360 nan 0.000 0.478 301 S N 0.467 115.922 115.700 -0.408 0.000 2.425 301 S HA 0.064 4.534 4.470 0.000 0.000 0.225 301 S C 1.962 176.437 174.600 -0.209 0.000 1.024 301 S CA 0.764 58.652 58.200 -0.521 0.000 0.951 301 S CB -0.025 62.709 63.200 -0.778 0.000 0.796 301 S HN 0.223 nan 8.310 nan 0.000 0.498 302 L N 1.494 122.646 121.223 -0.119 0.000 2.249 302 L HA 0.118 4.458 4.340 0.000 0.000 0.207 302 L C 2.171 179.031 176.870 -0.016 0.000 1.090 302 L CA 0.645 55.499 54.840 0.023 0.000 0.802 302 L CB -0.537 41.545 42.059 0.039 0.000 0.947 302 L HN 0.176 nan 8.230 nan 0.000 0.453 303 K N 0.467 120.822 120.400 -0.074 0.000 2.025 303 K HA -0.079 4.241 4.320 0.000 0.000 0.207 303 K C 1.689 178.265 176.600 -0.040 0.000 1.049 303 K CA 1.895 58.144 56.287 -0.062 0.000 0.933 303 K CB -0.760 31.693 32.500 -0.079 0.000 0.714 303 K HN 0.343 nan 8.250 nan 0.000 0.438 304 T N -2.303 112.216 114.554 -0.058 0.000 3.040 304 T HA 0.238 4.588 4.350 0.000 0.000 0.266 304 T C -0.146 174.561 174.700 0.011 0.000 1.005 304 T CA -0.731 61.347 62.100 -0.036 0.000 0.906 304 T CB 0.165 68.990 68.868 -0.071 0.000 1.082 304 T HN 0.091 nan 8.240 nan 0.000 0.531 305 R N 1.201 121.725 120.500 0.040 0.000 3.127 305 R HA -0.101 4.239 4.340 0.000 0.000 0.247 305 R C -0.933 175.516 176.300 0.248 0.000 0.896 305 R CA 0.687 56.916 56.100 0.215 0.000 0.624 305 R CB -3.198 27.247 30.300 0.243 0.000 1.154 305 R HN 0.564 nan 8.270 nan 0.000 0.474 306 T N 1.721 116.227 114.554 -0.080 0.000 2.890 306 T HA 0.633 4.983 4.350 0.000 0.000 0.295 306 T C -0.210 174.334 174.700 -0.260 0.000 0.993 306 T CA -0.376 61.710 62.100 -0.023 0.000 0.979 306 T CB 0.773 69.576 68.868 -0.108 0.000 0.967 306 T HN 0.160 nan 8.240 nan 0.000 0.441 307 F N 1.864 121.853 119.950 0.063 0.000 2.469 307 F HA 0.666 5.194 4.527 0.001 0.000 0.332 307 F C 0.873 176.721 175.800 0.079 0.000 1.103 307 F CA -0.713 57.328 58.000 0.069 0.000 0.979 307 F CB 1.900 40.934 39.000 0.057 0.000 1.137 307 F HN 0.461 nan 8.300 nan 0.000 0.463 308 S N 0.278 116.088 115.700 0.183 0.000 2.745 308 S HA 0.363 4.833 4.470 0.000 0.000 0.306 308 S C 0.478 175.114 174.600 0.061 0.000 1.137 308 S CA -0.886 57.381 58.200 0.111 0.000 0.900 308 S CB 1.283 64.572 63.200 0.149 0.000 1.176 308 S HN 0.630 nan 8.310 nan 0.000 0.520 309 H N 0.400 119.556 119.070 0.143 0.000 2.462 309 H HA 0.048 4.605 4.556 0.001 0.000 0.292 309 H C 2.276 177.679 175.328 0.124 0.000 1.049 309 H CA 1.254 57.403 56.048 0.168 0.000 1.334 309 H CB -0.380 29.451 29.762 0.116 0.000 1.404 309 H HN 0.683 nan 8.280 nan 0.000 0.544 310 A N 1.516 124.456 122.820 0.201 0.000 1.851 310 A HA -0.249 4.071 4.320 0.000 0.000 0.216 310 A C 2.777 180.485 177.584 0.207 0.000 1.195 310 A CA 2.484 54.611 52.037 0.150 0.000 0.622 310 A CB -0.917 18.151 19.000 0.114 0.000 0.831 310 A HN 0.541 nan 8.150 nan 0.000 0.444 311 S N 0.142 115.943 115.700 0.169 0.000 2.368 311 S HA -0.298 4.172 4.470 0.000 0.000 0.226 311 S C 1.614 176.426 174.600 0.353 0.000 1.044 311 S CA 1.910 60.216 58.200 0.177 0.000 1.062 311 S CB -0.884 62.333 63.200 0.028 0.000 0.931 311 S HN 0.494 nan 8.310 nan 0.000 0.440 312 D N 0.942 121.564 120.400 0.369 0.000 2.228 312 D HA -0.049 4.591 4.640 0.000 0.000 0.203 312 D C 1.972 178.610 176.300 0.564 0.000 0.988 312 D CA 1.496 55.786 54.000 0.484 0.000 0.864 312 D CB -0.646 40.465 40.800 0.517 0.000 0.928 312 D HN 0.546 nan 8.370 nan 0.000 0.469 313 T N -0.267 114.534 114.554 0.410 0.000 2.896 313 T HA -0.104 4.246 4.350 0.000 0.000 0.263 313 T C 1.584 176.534 174.700 0.417 0.000 1.050 313 T CA 0.320 62.586 62.100 0.276 0.000 1.140 313 T CB -0.066 68.776 68.868 -0.044 0.000 0.877 313 T HN 0.327 nan 8.240 nan 0.000 0.457 314 W N 2.090 123.557 121.300 0.278 0.000 2.315 314 W HA -0.200 4.460 4.660 0.000 0.000 0.323 314 W C 1.842 178.646 176.519 0.475 0.000 1.233 314 W CA 1.437 59.017 57.345 0.391 0.000 1.267 314 W CB -0.666 28.969 29.460 0.291 0.000 1.160 314 W HN 0.278 nan 8.180 nan 0.000 0.474 315 M N -0.709 119.331 119.600 0.733 0.000 2.202 315 M HA -0.239 4.241 4.480 0.000 0.000 0.262 315 M C 2.173 178.808 176.300 0.558 0.000 1.063 315 M CA 1.974 57.667 55.300 0.654 0.000 1.097 315 M CB -1.013 31.945 32.600 0.597 0.000 1.382 315 M HN -0.016 nan 8.290 nan 0.000 0.413 316 F N 0.949 121.130 119.950 0.386 0.000 2.098 316 F HA 0.019 4.546 4.527 0.001 0.000 0.294 316 F C 2.274 178.212 175.800 0.230 0.000 1.107 316 F CA 1.665 59.854 58.000 0.316 0.000 1.234 316 F CB -0.933 38.306 39.000 0.398 0.000 1.002 316 F HN 0.101 nan 8.300 nan 0.000 0.472 317 G N 0.699 109.629 108.800 0.217 0.000 2.703 317 G HA2 -0.363 3.597 3.960 0.000 0.000 0.222 317 G HA3 -0.363 3.597 3.960 0.000 0.000 0.222 317 G C 1.700 176.717 174.900 0.194 0.000 1.183 317 G CA 1.993 47.030 45.100 -0.106 0.000 0.775 317 G HN 0.384 nan 8.290 nan 0.000 0.615 318 V N 0.619 120.773 119.914 0.400 0.000 2.358 318 V HA -0.160 3.960 4.120 0.000 0.000 0.246 318 V C 3.146 179.412 176.094 0.285 0.000 1.047 318 V CA 2.376 64.854 62.300 0.296 0.000 1.035 318 V CB -0.950 30.904 31.823 0.051 0.000 0.658 318 V HN 0.456 nan 8.190 nan 0.000 0.452 319 T N 0.459 115.179 114.554 0.277 0.000 2.652 319 T HA -0.222 4.128 4.350 0.000 0.000 0.267 319 T C 1.946 176.685 174.700 0.065 0.000 1.039 319 T CA 1.760 63.991 62.100 0.218 0.000 1.153 319 T CB -0.414 68.525 68.868 0.118 0.000 0.863 319 T HN 0.246 nan 8.240 nan 0.000 0.428 320 L N -0.734 120.414 121.223 -0.125 0.000 2.011 320 L HA -0.248 4.092 4.340 0.000 0.000 0.225 320 L C 2.426 179.401 176.870 0.175 0.000 1.084 320 L CA 2.279 57.086 54.840 -0.055 0.000 0.791 320 L CB -0.464 41.476 42.059 -0.198 0.000 0.898 320 L HN 0.506 nan 8.230 nan 0.000 0.440 321 W N 1.023 122.350 121.300 0.044 0.000 2.342 321 W HA -0.236 4.425 4.660 0.000 0.000 0.297 321 W C 2.394 178.929 176.519 0.026 0.000 1.213 321 W CA 1.926 59.324 57.345 0.088 0.000 1.251 321 W CB -0.055 29.499 29.460 0.158 0.000 1.136 321 W HN 0.177 nan 8.180 nan 0.000 0.526 322 E N -0.299 119.989 120.200 0.147 0.000 2.150 322 E HA -0.236 4.115 4.350 0.000 0.000 0.193 322 E C 2.216 178.676 176.600 -0.234 0.000 0.985 322 E CA 1.460 57.818 56.400 -0.070 0.000 0.814 322 E CB -0.489 29.295 29.700 0.139 0.000 0.752 322 E HN 0.398 nan 8.360 nan 0.000 0.466 323 M N -0.162 119.317 119.600 -0.202 0.000 2.117 323 M HA -0.113 4.368 4.480 0.000 0.000 0.262 323 M C 1.264 177.132 176.300 -0.720 0.000 1.065 323 M CA 1.535 56.595 55.300 -0.401 0.000 1.114 323 M CB -0.087 32.291 32.600 -0.370 0.000 1.361 323 M HN 0.088 nan 8.290 nan 0.000 0.408 324 F N -0.639 118.990 119.950 -0.536 0.000 2.765 324 F HA 0.045 4.572 4.527 0.001 0.000 0.302 324 F C 2.114 177.453 175.800 -0.769 0.000 1.111 324 F CA 0.508 58.098 58.000 -0.683 0.000 1.359 324 F CB -0.312 38.452 39.000 -0.394 0.000 1.097 324 F HN 0.180 nan 8.300 nan 0.000 0.577 325 T N -4.765 109.406 114.554 -0.639 0.000 3.040 325 T HA 0.031 4.381 4.350 0.000 0.000 0.250 325 T C 0.002 174.557 174.700 -0.242 0.000 1.058 325 T CA -0.025 61.757 62.100 -0.532 0.000 0.988 325 T CB -0.614 67.720 68.868 -0.890 0.000 0.993 325 T HN 0.230 nan 8.240 nan 0.000 0.519 326 Y N 1.083 121.254 120.300 -0.215 0.000 3.568 326 Y HA -0.009 4.541 4.550 0.001 0.000 0.220 326 Y C 1.288 177.114 175.900 -0.124 0.000 1.319 326 Y CA 0.574 58.582 58.100 -0.154 0.000 1.629 326 Y CB -2.225 36.187 38.460 -0.080 0.000 1.515 326 Y HN 0.707 nan 8.280 nan 0.000 0.613 327 G N 0.014 108.773 108.800 -0.068 0.000 2.164 327 G HA2 -0.268 3.693 3.960 0.000 0.000 0.212 327 G HA3 -0.268 3.693 3.960 0.000 0.000 0.212 327 G C -0.108 174.797 174.900 0.010 0.000 1.031 327 G CA -0.002 45.093 45.100 -0.009 0.000 0.730 327 G HN 0.712 nan 8.290 nan 0.000 0.501 328 Q N 0.160 119.914 119.800 -0.077 0.000 2.327 328 Q HA 0.482 4.823 4.340 0.000 0.000 0.254 328 Q C 0.281 176.366 176.000 0.142 0.000 0.952 328 Q CA -0.347 55.440 55.803 -0.028 0.000 0.884 328 Q CB 0.551 29.159 28.738 -0.216 0.000 1.224 328 Q HN 0.372 nan 8.270 nan 0.000 0.422 329 E N 4.457 124.761 120.200 0.174 0.000 2.259 329 E HA 0.214 4.564 4.350 0.000 0.000 0.281 329 E C -2.201 174.465 176.600 0.110 0.000 1.037 329 E CA -1.991 54.520 56.400 0.186 0.000 0.854 329 E CB 0.886 30.691 29.700 0.175 0.000 1.051 329 E HN 0.497 nan 8.360 nan 0.000 0.409 330 P HA -0.012 nan 4.420 nan 0.000 0.281 330 P C -0.800 176.335 177.300 -0.276 0.000 1.252 330 P CA -0.030 62.723 63.100 -0.578 0.000 0.778 330 P CB 0.086 31.198 31.700 -0.980 0.000 0.895 331 W N 0.692 121.857 121.300 -0.226 0.000 5.271 331 W HA -0.242 4.418 4.660 0.000 0.000 0.364 331 W C 0.812 177.314 176.519 -0.029 0.000 1.342 331 W CA -0.506 56.764 57.345 -0.124 0.000 0.899 331 W CB -2.338 27.041 29.460 -0.135 0.000 2.450 331 W HN 0.384 nan 8.180 nan 0.000 1.508 332 I N 1.196 121.862 120.570 0.160 0.000 3.156 332 I HA -0.003 4.168 4.170 0.000 0.000 0.327 332 I C 1.673 177.876 176.117 0.143 0.000 1.194 332 I CA 2.383 63.770 61.300 0.145 0.000 1.473 332 I CB 0.398 38.467 38.000 0.115 0.000 1.294 332 I HN 0.466 nan 8.210 nan 0.000 0.548 333 G N 5.894 114.767 108.800 0.123 0.000 2.196 333 G HA2 -0.278 3.682 3.960 0.000 0.000 0.268 333 G HA3 -0.278 3.682 3.960 0.000 0.000 0.268 333 G C 0.173 175.122 174.900 0.082 0.000 0.975 333 G CA 0.456 45.613 45.100 0.095 0.000 0.648 333 G HN 0.562 nan 8.290 nan 0.000 0.538 334 L N 0.909 122.192 121.223 0.100 0.000 2.295 334 L HA 0.328 4.668 4.340 0.000 0.000 0.285 334 L C 0.744 177.637 176.870 0.038 0.000 1.035 334 L CA -0.969 53.902 54.840 0.052 0.000 0.806 334 L CB 0.913 42.997 42.059 0.042 0.000 1.214 334 L HN 0.099 nan 8.230 nan 0.000 0.426 335 N N 1.664 120.357 118.700 -0.013 0.000 2.204 335 N HA -0.022 4.718 4.740 0.000 0.000 0.232 335 N C 0.967 176.392 175.510 -0.142 0.000 1.340 335 N CA 0.656 53.674 53.050 -0.054 0.000 0.883 335 N CB 0.596 39.037 38.487 -0.077 0.000 1.109 335 N HN 0.804 nan 8.380 nan 0.000 0.470 336 G N -0.698 107.914 108.800 -0.313 0.000 2.411 336 G HA2 -0.154 3.806 3.960 0.000 0.000 0.213 336 G HA3 -0.154 3.806 3.960 0.000 0.000 0.213 336 G C 1.549 176.187 174.900 -0.435 0.000 1.166 336 G CA 0.464 45.187 45.100 -0.629 0.000 0.802 336 G HN 0.498 nan 8.290 nan 0.000 0.533 337 S N 0.007 115.513 115.700 -0.324 0.000 2.414 337 S HA -0.058 4.412 4.470 0.000 0.000 0.227 337 S C 2.409 176.902 174.600 -0.178 0.000 1.022 337 S CA 1.145 59.211 58.200 -0.223 0.000 0.958 337 S CB -0.240 62.857 63.200 -0.171 0.000 0.797 337 S HN 0.502 nan 8.310 nan 0.000 0.493 338 Q N 0.404 120.096 119.800 -0.180 0.000 2.133 338 Q HA -0.184 4.156 4.340 0.000 0.000 0.208 338 Q C 2.017 177.872 176.000 -0.241 0.000 0.991 338 Q CA 1.836 57.535 55.803 -0.174 0.000 0.867 338 Q CB -0.462 28.187 28.738 -0.148 0.000 0.911 338 Q HN 0.569 nan 8.270 nan 0.000 0.417 339 I N 0.269 120.652 120.570 -0.311 0.000 2.315 339 I HA -0.257 3.914 4.170 0.000 0.000 0.248 339 I C 2.276 178.130 176.117 -0.439 0.000 1.117 339 I CA 0.657 61.643 61.300 -0.523 0.000 1.404 339 I CB -0.137 37.600 38.000 -0.438 0.000 1.071 339 I HN 0.171 nan 8.210 nan 0.000 0.419 340 L N 0.073 121.140 121.223 -0.260 0.000 2.072 340 L HA -0.215 4.125 4.340 0.000 0.000 0.205 340 L C 2.604 179.383 176.870 -0.152 0.000 1.079 340 L CA 1.856 56.583 54.840 -0.190 0.000 0.752 340 L CB -0.669 41.301 42.059 -0.148 0.000 0.906 340 L HN 0.275 nan 8.230 nan 0.000 0.436 341 H N -0.472 118.478 119.070 -0.200 0.000 2.321 341 H HA -0.151 4.405 4.556 0.001 0.000 0.300 341 H C 2.106 177.331 175.328 -0.172 0.000 1.087 341 H CA 1.945 57.898 56.048 -0.158 0.000 1.319 341 H CB 0.104 29.781 29.762 -0.140 0.000 1.379 341 H HN 0.142 nan 8.280 nan 0.000 0.501 342 K N 0.586 120.906 120.400 -0.134 0.000 2.000 342 K HA -0.177 4.143 4.320 0.000 0.000 0.218 342 K C 2.327 178.779 176.600 -0.246 0.000 1.053 342 K CA 2.119 58.251 56.287 -0.259 0.000 0.946 342 K CB -0.652 31.503 32.500 -0.575 0.000 0.723 342 K HN 0.649 nan 8.250 nan 0.000 0.446 343 I N -1.933 118.487 120.570 -0.249 0.000 2.928 343 I HA -0.072 4.098 4.170 0.000 0.000 0.266 343 I C 1.510 177.621 176.117 -0.011 0.000 1.234 343 I CA 1.085 62.357 61.300 -0.047 0.000 1.483 343 I CB -0.140 37.894 38.000 0.056 0.000 1.097 343 I HN 0.026 nan 8.210 nan 0.000 0.455 344 D N 1.255 121.590 120.400 -0.108 0.000 2.838 344 D HA 0.048 4.689 4.640 0.000 0.000 0.245 344 D C 1.935 178.132 176.300 -0.171 0.000 1.424 344 D CA 0.231 54.182 54.000 -0.081 0.000 1.214 344 D CB 0.301 41.047 40.800 -0.090 0.000 0.937 344 D HN -0.087 nan 8.370 nan 0.000 0.232 345 K N 0.328 120.567 120.400 -0.267 0.000 2.066 345 K HA -0.260 4.061 4.320 0.000 0.000 0.221 345 K C 2.002 178.424 176.600 -0.297 0.000 1.056 345 K CA 2.205 58.293 56.287 -0.331 0.000 0.950 345 K CB -0.155 32.022 32.500 -0.538 0.000 0.726 345 K HN 0.316 nan 8.250 nan 0.000 0.456 346 E N -1.379 118.605 120.200 -0.360 0.000 2.107 346 E HA -0.063 4.287 4.350 0.000 0.000 0.191 346 E C 1.309 177.855 176.600 -0.090 0.000 0.982 346 E CA 0.899 57.182 56.400 -0.194 0.000 0.809 346 E CB 0.049 29.658 29.700 -0.152 0.000 0.756 346 E HN 0.576 nan 8.360 nan 0.000 0.459 347 G N 2.406 111.165 108.800 -0.069 0.000 2.147 347 G HA2 -0.322 3.638 3.960 0.000 0.000 0.244 347 G HA3 -0.322 3.638 3.960 0.000 0.000 0.244 347 G C -0.031 174.901 174.900 0.053 0.000 1.005 347 G CA 0.448 45.554 45.100 0.010 0.000 0.713 347 G HN 0.315 nan 8.290 nan 0.000 0.515 348 E N 0.741 120.967 120.200 0.044 0.000 2.299 348 E HA 0.270 4.621 4.350 0.000 0.000 0.272 348 E C 0.947 177.636 176.600 0.150 0.000 1.043 348 E CA -0.417 56.044 56.400 0.102 0.000 0.895 348 E CB 0.356 30.131 29.700 0.125 0.000 1.011 348 E HN 0.296 nan 8.360 nan 0.000 0.432 349 R N 2.962 123.517 120.500 0.091 0.000 2.606 349 R HA 0.424 4.764 4.340 0.000 0.000 0.249 349 R C 0.212 176.383 176.300 -0.216 0.000 1.127 349 R CA -0.790 55.263 56.100 -0.079 0.000 1.133 349 R CB 0.342 30.655 30.300 0.021 0.000 1.243 349 R HN 0.516 nan 8.270 nan 0.000 0.558 350 L N 2.456 123.270 121.223 -0.682 0.000 2.436 350 L HA 0.257 4.597 4.340 0.000 0.000 0.265 350 L C -1.713 175.082 176.870 -0.124 0.000 1.168 350 L CA -1.708 52.671 54.840 -0.769 0.000 0.815 350 L CB 0.299 41.387 42.059 -1.620 0.000 1.109 350 L HN 0.293 nan 8.230 nan 0.000 0.462 351 P HA 0.149 nan 4.420 nan 0.000 0.279 351 P C -0.866 176.565 177.300 0.218 0.000 1.252 351 P CA -0.758 62.424 63.100 0.138 0.000 0.811 351 P CB 0.622 32.369 31.700 0.079 0.000 1.035 352 R N 2.077 122.469 120.500 -0.180 0.000 2.484 352 R HA 0.117 4.457 4.340 0.000 0.000 0.293 352 R C -1.996 174.182 176.300 -0.204 0.000 1.023 352 R CA -1.141 54.602 56.100 -0.596 0.000 1.037 352 R CB -0.485 29.283 30.300 -0.887 0.000 0.951 352 R HN 0.338 nan 8.270 nan 0.000 0.418 353 P HA 0.046 nan 4.420 nan 0.000 0.273 353 P C -0.921 176.303 177.300 -0.127 0.000 1.319 353 P CA -0.089 62.908 63.100 -0.171 0.000 0.885 353 P CB 0.266 31.796 31.700 -0.284 0.000 1.015 354 E N 3.183 123.331 120.200 -0.087 0.000 2.032 354 E HA -0.245 4.105 4.350 0.000 0.000 0.352 354 E C -0.043 176.546 176.600 -0.017 0.000 0.649 354 E CA 0.998 57.372 56.400 -0.043 0.000 1.307 354 E CB -0.541 29.152 29.700 -0.011 0.000 0.491 354 E HN 0.519 nan 8.360 nan 0.000 0.414 355 D N -0.147 120.239 120.400 -0.025 0.000 2.697 355 D HA -0.200 4.440 4.640 0.000 0.000 0.235 355 D C -0.283 176.021 176.300 0.007 0.000 1.167 355 D CA 0.994 54.994 54.000 -0.000 0.000 0.656 355 D CB -1.447 39.377 40.800 0.039 0.000 1.025 355 D HN 0.485 nan 8.370 nan 0.000 0.419 356 C N 1.080 120.340 119.300 -0.066 0.000 2.303 356 C HA 0.551 5.011 4.460 0.000 0.000 0.326 356 C C -2.184 172.722 174.990 -0.139 0.000 1.285 356 C CA -1.873 57.065 59.018 -0.133 0.000 1.675 356 C CB 0.505 28.102 27.740 -0.237 0.000 2.289 356 C HN 0.079 nan 8.230 nan 0.000 0.512 357 P HA 0.112 nan 4.420 nan 0.000 0.268 357 P C 0.421 177.669 177.300 -0.086 0.000 1.204 357 P CA 0.405 63.455 63.100 -0.082 0.000 0.768 357 P CB 0.612 32.273 31.700 -0.064 0.000 0.842 358 Q N 3.467 123.237 119.800 -0.050 0.000 2.096 358 Q HA -0.285 4.056 4.340 0.000 0.000 0.208 358 Q C 1.420 177.407 176.000 -0.021 0.000 0.993 358 Q CA 2.624 58.421 55.803 -0.011 0.000 0.862 358 Q CB -0.749 27.985 28.738 -0.007 0.000 0.915 358 Q HN 0.600 nan 8.270 nan 0.000 0.416 359 D N -0.748 119.616 120.400 -0.060 0.000 2.178 359 D HA -0.173 4.467 4.640 0.000 0.000 0.201 359 D C 1.729 177.952 176.300 -0.128 0.000 0.980 359 D CA 1.247 55.191 54.000 -0.093 0.000 0.842 359 D CB -0.475 40.281 40.800 -0.073 0.000 0.948 359 D HN 0.496 nan 8.370 nan 0.000 0.472 360 I N -0.701 119.783 120.570 -0.143 0.000 2.286 360 I HA -0.200 3.970 4.170 0.000 0.000 0.245 360 I C 2.185 178.168 176.117 -0.223 0.000 1.104 360 I CA 0.754 61.922 61.300 -0.221 0.000 1.397 360 I CB -0.344 37.415 38.000 -0.402 0.000 1.072 360 I HN -0.071 nan 8.210 nan 0.000 0.417 361 Y N 1.771 121.887 120.300 -0.308 0.000 2.384 361 Y HA -0.260 4.290 4.550 0.001 0.000 0.289 361 Y C 2.221 177.972 175.900 -0.250 0.000 1.152 361 Y CA 1.384 59.332 58.100 -0.253 0.000 1.258 361 Y CB -0.416 37.946 38.460 -0.164 0.000 0.979 361 Y HN 0.227 nan 8.280 nan 0.000 0.549 362 N N -0.317 118.239 118.700 -0.240 0.000 2.171 362 N HA -0.145 4.595 4.740 0.000 0.000 0.184 362 N C 2.036 177.292 175.510 -0.424 0.000 1.021 362 N CA 1.637 54.480 53.050 -0.344 0.000 0.854 362 N CB -0.627 37.706 38.487 -0.257 0.000 0.994 362 N HN 0.278 nan 8.380 nan 0.000 0.426 363 V N 1.879 121.576 119.914 -0.362 0.000 2.278 363 V HA -0.299 3.822 4.120 0.000 0.000 0.251 363 V C 2.454 178.330 176.094 -0.363 0.000 1.062 363 V CA 1.652 63.787 62.300 -0.275 0.000 1.038 363 V CB -0.549 31.231 31.823 -0.071 0.000 0.646 363 V HN 0.296 nan 8.190 nan 0.000 0.447 364 M N -0.571 118.722 119.600 -0.511 0.000 2.065 364 M HA -0.198 4.283 4.480 0.000 0.000 0.259 364 M C 2.241 177.715 176.300 -1.378 0.000 1.071 364 M CA 2.045 56.809 55.300 -0.894 0.000 1.109 364 M CB -0.318 31.811 32.600 -0.786 0.000 1.313 364 M HN 0.234 nan 8.290 nan 0.000 0.408 365 V N 0.030 119.282 119.914 -1.102 0.000 2.490 365 V HA -0.310 3.810 4.120 0.000 0.000 0.250 365 V C 2.165 177.954 176.094 -0.509 0.000 1.061 365 V CA 1.842 63.650 62.300 -0.821 0.000 1.064 365 V CB -0.514 30.901 31.823 -0.679 0.000 0.670 365 V HN 0.558 nan 8.190 nan 0.000 0.461 366 Q N -1.538 117.994 119.800 -0.446 0.000 2.046 366 Q HA -0.224 4.116 4.340 0.000 0.000 0.200 366 Q C 2.402 178.268 176.000 -0.223 0.000 0.975 366 Q CA 2.080 57.737 55.803 -0.243 0.000 0.836 366 Q CB -0.293 28.337 28.738 -0.180 0.000 0.896 366 Q HN 0.686 nan 8.270 nan 0.000 0.428 367 C N -0.291 118.778 119.300 -0.384 0.000 2.398 367 C HA -0.179 4.281 4.460 0.000 0.000 0.279 367 C C 1.688 176.568 174.990 -0.184 0.000 1.250 367 C CA 0.486 59.325 59.018 -0.298 0.000 1.786 367 C CB -1.073 26.429 27.740 -0.396 0.000 2.018 367 C HN 0.655 nan 8.230 nan 0.000 0.494 368 W N 0.627 121.780 121.300 -0.245 0.000 3.290 368 W HA 0.474 5.134 4.660 0.001 0.000 0.287 368 W C 1.165 177.740 176.519 0.094 0.000 1.288 368 W CA -0.622 56.508 57.345 -0.357 0.000 1.725 368 W CB -1.314 27.721 29.460 -0.709 0.000 1.103 368 W HN 0.256 nan 8.180 nan 0.000 0.670 369 A N 1.540 124.499 122.820 0.231 0.000 2.572 369 A HA -0.203 4.117 4.320 0.000 0.000 0.256 369 A C 1.665 179.457 177.584 0.347 0.000 1.041 369 A CA 0.739 52.918 52.037 0.236 0.000 0.790 369 A CB -0.518 18.563 19.000 0.135 0.000 0.947 369 A HN 0.441 nan 8.150 nan 0.000 0.518 370 H N 2.501 121.735 119.070 0.274 0.000 2.431 370 H HA -0.107 4.449 4.556 0.000 0.000 0.297 370 H C 0.203 175.607 175.328 0.126 0.000 1.115 370 H CA 1.913 58.089 56.048 0.214 0.000 1.277 370 H CB 0.218 30.054 29.762 0.123 0.000 1.372 370 H HN 0.667 nan 8.280 nan 0.000 0.516 371 K N 1.534 122.031 120.400 0.160 0.000 2.310 371 K HA 0.080 4.400 4.320 0.000 0.000 0.290 371 K C -1.828 174.806 176.600 0.057 0.000 1.077 371 K CA -1.679 54.659 56.287 0.085 0.000 0.922 371 K CB 1.335 33.904 32.500 0.115 0.000 1.057 371 K HN 0.167 nan 8.250 nan 0.000 0.479 372 P HA -0.237 nan 4.420 nan 0.000 0.218 372 P C 0.321 177.656 177.300 0.058 0.000 1.154 372 P CA 1.444 64.572 63.100 0.046 0.000 0.872 372 P CB 0.313 32.032 31.700 0.031 0.000 0.790 373 E N -0.975 119.255 120.200 0.050 0.000 2.268 373 E HA -0.108 4.242 4.350 0.000 0.000 0.195 373 E C 0.783 177.404 176.600 0.035 0.000 0.995 373 E CA 0.975 57.400 56.400 0.042 0.000 0.836 373 E CB -0.612 29.113 29.700 0.041 0.000 0.763 373 E HN 0.405 nan 8.360 nan 0.000 0.491 374 D N -0.008 120.420 120.400 0.047 0.000 2.424 374 D HA 0.070 4.711 4.640 0.000 0.000 0.220 374 D C -0.013 176.315 176.300 0.047 0.000 1.150 374 D CA -0.050 53.977 54.000 0.045 0.000 0.831 374 D CB 0.223 41.055 40.800 0.053 0.000 0.981 374 D HN 0.020 nan 8.370 nan 0.000 0.500 375 R N 1.630 122.159 120.500 0.048 0.000 2.441 375 R HA 0.365 4.705 4.340 0.000 0.000 0.284 375 R C -2.350 173.941 176.300 -0.016 0.000 1.070 375 R CA -1.295 54.828 56.100 0.038 0.000 1.047 375 R CB 0.611 30.959 30.300 0.081 0.000 1.016 375 R HN -0.062 nan 8.270 nan 0.000 0.477 376 P HA 0.062 nan 4.420 nan 0.000 0.282 376 P C -0.377 176.785 177.300 -0.230 0.000 1.249 376 P CA -0.585 62.465 63.100 -0.084 0.000 0.806 376 P CB 0.901 32.605 31.700 0.006 0.000 0.984 377 T N -0.857 113.554 114.554 -0.238 0.000 2.795 377 T HA 0.079 4.429 4.350 0.000 0.000 0.314 377 T C 0.962 175.417 174.700 -0.409 0.000 1.069 377 T CA 0.017 61.920 62.100 -0.328 0.000 1.071 377 T CB -0.196 68.556 68.868 -0.192 0.000 0.988 377 T HN 0.105 nan 8.240 nan 0.000 0.543 378 F N 0.887 120.752 119.950 -0.142 0.000 2.161 378 F HA -0.055 4.472 4.527 0.001 0.000 0.300 378 F C 2.768 178.467 175.800 -0.167 0.000 1.089 378 F CA 0.895 58.776 58.000 -0.198 0.000 1.282 378 F CB -1.345 37.547 39.000 -0.180 0.000 1.010 378 F HN 0.366 nan 8.300 nan 0.000 0.485 379 V N 0.280 120.186 119.914 -0.013 0.000 2.278 379 V HA -0.404 3.717 4.120 0.000 0.000 0.251 379 V C 2.607 178.611 176.094 -0.149 0.000 1.062 379 V CA 2.035 64.302 62.300 -0.056 0.000 1.038 379 V CB -1.362 30.422 31.823 -0.065 0.000 0.646 379 V HN 0.412 nan 8.190 nan 0.000 0.447 380 A N -0.516 122.157 122.820 -0.245 0.000 1.858 380 A HA -0.177 4.143 4.320 0.000 0.000 0.216 380 A C 2.182 179.472 177.584 -0.491 0.000 1.190 380 A CA 2.051 53.802 52.037 -0.478 0.000 0.617 380 A CB -0.589 18.098 19.000 -0.522 0.000 0.827 380 A HN 0.498 nan 8.150 nan 0.000 0.443 381 L N -1.019 120.064 121.223 -0.234 0.000 1.956 381 L HA -0.287 4.053 4.340 0.000 0.000 0.216 381 L C 2.760 179.651 176.870 0.034 0.000 1.073 381 L CA 2.056 56.888 54.840 -0.014 0.000 0.762 381 L CB -0.707 41.295 42.059 -0.096 0.000 0.889 381 L HN 0.491 nan 8.230 nan 0.000 0.433 382 R N 0.308 120.814 120.500 0.011 0.000 2.227 382 R HA -0.297 4.043 4.340 0.000 0.000 0.246 382 R C 1.931 178.246 176.300 0.025 0.000 1.119 382 R CA 2.784 58.908 56.100 0.041 0.000 0.930 382 R CB -0.661 29.655 30.300 0.026 0.000 0.912 382 R HN 0.416 nan 8.270 nan 0.000 0.435 383 D N -0.517 119.844 120.400 -0.066 0.000 2.092 383 D HA -0.160 4.481 4.640 0.000 0.000 0.193 383 D C 1.891 178.216 176.300 0.041 0.000 0.994 383 D CA 1.292 55.254 54.000 -0.064 0.000 0.828 383 D CB -0.552 40.141 40.800 -0.178 0.000 0.963 383 D HN 0.165 nan 8.370 nan 0.000 0.450 384 F N 1.148 121.108 119.950 0.017 0.000 2.043 384 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 384 F C 2.552 178.369 175.800 0.029 0.000 1.118 384 F CA 0.621 58.629 58.000 0.013 0.000 1.202 384 F CB -1.226 37.775 39.000 0.001 0.000 0.965 384 F HN -0.033 nan 8.300 nan 0.000 0.482 385 L N -0.515 120.873 121.223 0.275 0.000 1.997 385 L HA -0.292 4.048 4.340 0.000 0.000 0.216 385 L C 2.491 179.445 176.870 0.140 0.000 1.074 385 L CA 1.466 56.423 54.840 0.195 0.000 0.763 385 L CB -1.073 41.117 42.059 0.219 0.000 0.890 385 L HN 0.181 nan 8.230 nan 0.000 0.434 386 L N -0.541 120.755 121.223 0.121 0.000 2.353 386 L HA -0.162 4.178 4.340 0.000 0.000 0.220 386 L C 1.575 178.493 176.870 0.080 0.000 1.133 386 L CA 0.868 55.761 54.840 0.088 0.000 0.798 386 L CB -0.293 41.807 42.059 0.068 0.000 0.922 386 L HN 0.300 nan 8.230 nan 0.000 0.445 387 E N -0.125 120.136 120.200 0.101 0.000 2.370 387 E HA 0.223 4.573 4.350 0.000 0.000 0.194 387 E C 0.382 177.021 176.600 0.065 0.000 1.057 387 E CA -0.121 56.330 56.400 0.086 0.000 1.011 387 E CB 0.412 30.180 29.700 0.114 0.000 1.132 387 E HN 0.301 nan 8.360 nan 0.000 0.450 388 A N 1.757 124.614 122.820 0.062 0.000 3.410 388 A HA 0.114 4.435 4.320 0.000 0.000 0.276 388 A C 0.040 177.651 177.584 0.044 0.000 0.995 388 A CA -0.458 51.603 52.037 0.041 0.000 0.934 388 A CB 0.181 19.200 19.000 0.032 0.000 1.191 388 A HN 0.251 nan 8.150 nan 0.000 0.511 389 Q N 0.333 120.156 119.800 0.038 0.000 2.407 389 Q HA -0.157 4.183 4.340 0.000 0.000 0.367 389 Q C -2.106 173.918 176.000 0.040 0.000 1.337 389 Q CA 0.743 56.566 55.803 0.034 0.000 1.105 389 Q CB -0.543 28.211 28.738 0.027 0.000 1.242 389 Q HN 0.569 nan 8.270 nan 0.000 0.311 390 P HA 0.000 nan 4.420 nan 0.000 0.216 390 P CA 0.000 63.118 63.100 0.031 0.000 0.800 390 P CB 0.000 31.725 31.700 0.041 0.000 0.726