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 1ol5_1_A DATA FIRST_RESID 123 DATA SEQUENCE SKKRQWALED FEIGRPLGKG KFGNVYLARE KQSKFILALK VLFKAQLEKA DATA SEQUENCE GVEHQLRREV EIQSHLRHPN ILRLYGYFHD ATRVYLILEY APLGTVYREL DATA SEQUENCE QKLSKFDEQR TATYITELAN ALSYCHSKRV IHRDIKPENL LLGSAGELKI DATA SEQUENCE ADFGWSVHAP SSRRXXLCGT LDYLPPEMIE GRMHDEKVDL WSLGVLCYEF DATA SEQUENCE LVGKPPFEAN TYQETYKRIS RVEFTFPDFV TEGARDLISR LLKHNPSQRP DATA SEQUENCE MLREVLEHPW ITANSS 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 123 S HA 0.000 nan 4.470 nan 0.000 0.327 123 S C 0.000 174.585 174.600 -0.026 0.000 1.055 123 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 123 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 124 K N 2.144 122.526 120.400 -0.031 0.000 2.404 124 K HA 0.230 4.550 4.320 0.000 0.000 0.194 124 K C 0.246 176.811 176.600 -0.058 0.000 1.023 124 K CA 0.087 56.350 56.287 -0.039 0.000 1.094 124 K CB 0.244 32.725 32.500 -0.032 0.000 0.841 124 K HN 0.335 nan 8.250 nan 0.000 0.523 125 K N 1.464 121.822 120.400 -0.071 0.000 2.087 125 K HA 0.204 4.524 4.320 0.000 0.000 0.255 125 K C -0.084 176.434 176.600 -0.137 0.000 0.988 125 K CA -0.781 55.444 56.287 -0.104 0.000 0.915 125 K CB 1.156 33.588 32.500 -0.114 0.000 1.043 125 K HN -0.032 nan 8.250 nan 0.000 0.457 126 R N 2.406 122.803 120.500 -0.172 0.000 2.502 126 R HA -0.068 4.272 4.340 0.000 0.000 0.292 126 R C -0.386 175.738 176.300 -0.293 0.000 0.998 126 R CA 0.315 56.287 56.100 -0.214 0.000 1.056 126 R CB 0.459 30.618 30.300 -0.236 0.000 0.939 126 R HN 0.431 nan 8.270 nan 0.000 0.411 127 Q N 3.484 123.130 119.800 -0.257 0.000 2.204 127 Q HA 0.135 4.475 4.340 0.000 0.000 0.254 127 Q C -0.510 175.308 176.000 -0.304 0.000 0.981 127 Q CA -0.440 55.200 55.803 -0.272 0.000 0.897 127 Q CB 0.838 29.491 28.738 -0.142 0.000 1.273 127 Q HN 0.554 nan 8.270 nan 0.000 0.464 128 W N 0.507 121.669 121.300 -0.230 0.000 2.123 128 W HA 0.355 5.015 4.660 0.000 0.000 0.351 128 W C 0.269 176.389 176.519 -0.666 0.000 1.292 128 W CA -0.050 57.036 57.345 -0.431 0.000 1.263 128 W CB 0.584 29.813 29.460 -0.384 0.000 1.165 128 W HN 0.597 nan 8.180 nan 0.000 0.590 129 A N 1.442 123.934 122.820 -0.547 0.000 2.604 129 A HA 0.389 4.709 4.320 0.000 0.000 0.295 129 A C -0.206 177.066 177.584 -0.520 0.000 1.067 129 A CA -0.781 50.933 52.037 -0.538 0.000 0.683 129 A CB 1.181 20.031 19.000 -0.249 0.000 1.281 129 A HN 0.639 nan 8.150 nan 0.000 0.407 130 L N 0.781 121.842 121.223 -0.270 0.000 2.042 130 L HA -0.086 4.254 4.340 0.000 0.000 0.210 130 L C 1.857 178.743 176.870 0.027 0.000 1.076 130 L CA 2.617 57.446 54.840 -0.019 0.000 0.749 130 L CB -0.661 41.374 42.059 -0.040 0.000 0.893 130 L HN 0.870 nan 8.230 nan 0.000 0.432 131 E N -0.247 119.918 120.200 -0.058 0.000 2.396 131 E HA -0.191 4.159 4.350 0.000 0.000 0.200 131 E C 1.556 178.085 176.600 -0.119 0.000 1.023 131 E CA 1.013 57.374 56.400 -0.064 0.000 0.857 131 E CB -0.340 29.314 29.700 -0.076 0.000 0.775 131 E HN 0.548 nan 8.360 nan 0.000 0.525 132 D N -0.771 119.494 120.400 -0.226 0.000 2.323 132 D HA -0.009 4.631 4.640 0.000 0.000 0.209 132 D C -0.250 175.681 176.300 -0.616 0.000 0.973 132 D CA 0.553 54.269 54.000 -0.473 0.000 0.874 132 D CB 0.224 40.606 40.800 -0.697 0.000 0.930 132 D HN 0.134 nan 8.370 nan 0.000 0.521 133 F N 0.749 120.669 119.950 -0.050 0.000 2.532 133 F HA 0.365 4.892 4.527 0.000 0.000 0.321 133 F C 0.575 176.351 175.800 -0.041 0.000 1.089 133 F CA -1.126 56.852 58.000 -0.037 0.000 0.926 133 F CB 1.369 40.345 39.000 -0.040 0.000 1.168 133 F HN -0.418 nan 8.300 nan 0.000 0.459 134 E N 2.927 123.209 120.200 0.137 0.000 2.200 134 E HA 0.378 4.728 4.350 0.000 0.000 0.283 134 E C -0.734 175.905 176.600 0.065 0.000 1.015 134 E CA -0.613 55.825 56.400 0.063 0.000 0.819 134 E CB 1.207 30.924 29.700 0.029 0.000 1.081 134 E HN 0.271 nan 8.360 nan 0.000 0.397 135 I N 2.840 123.425 120.570 0.024 0.000 2.365 135 I HA 0.257 4.427 4.170 0.000 0.000 0.291 135 I C 0.986 177.102 176.117 -0.001 0.000 1.004 135 I CA 0.033 61.326 61.300 -0.011 0.000 1.311 135 I CB 0.772 38.705 38.000 -0.111 0.000 1.401 135 I HN 0.613 nan 8.210 nan 0.000 0.491 136 G N 6.663 115.478 108.800 0.025 0.000 2.945 136 G HA2 0.422 4.382 3.960 0.000 0.000 0.156 136 G HA3 0.422 4.382 3.960 0.000 0.000 0.156 136 G C 0.119 175.081 174.900 0.104 0.000 1.375 136 G CA -0.643 44.478 45.100 0.035 0.000 1.039 136 G HN 0.666 nan 8.290 nan 0.000 0.586 137 R N -0.244 120.311 120.500 0.092 0.000 2.637 137 R HA 0.421 4.761 4.340 0.000 0.000 0.269 137 R C -2.744 173.654 176.300 0.163 0.000 1.089 137 R CA -1.057 55.119 56.100 0.127 0.000 1.177 137 R CB 0.320 30.661 30.300 0.069 0.000 1.091 137 R HN 0.083 nan 8.270 nan 0.000 0.540 138 P HA 0.092 nan 4.420 nan 0.000 0.276 138 P C -0.206 177.056 177.300 -0.063 0.000 1.230 138 P CA -0.137 62.894 63.100 -0.115 0.000 0.776 138 P CB 0.787 32.392 31.700 -0.158 0.000 0.888 139 L N 1.441 122.614 121.223 -0.083 0.000 2.463 139 L HA 0.398 4.738 4.340 0.000 0.000 0.219 139 L C 1.152 178.010 176.870 -0.019 0.000 1.088 139 L CA 0.401 55.242 54.840 0.000 0.000 0.849 139 L CB -0.057 42.038 42.059 0.060 0.000 1.012 139 L HN 0.533 nan 8.230 nan 0.000 0.468 140 G N -0.187 108.564 108.800 -0.082 0.000 2.523 140 G HA2 0.271 4.231 3.960 0.000 0.000 0.291 140 G HA3 0.271 4.231 3.960 0.000 0.000 0.291 140 G C -1.891 172.945 174.900 -0.108 0.000 1.450 140 G CA -0.594 44.467 45.100 -0.065 0.000 0.790 140 G HN -0.182 nan 8.290 nan 0.000 0.496 141 K N 0.518 120.874 120.400 -0.072 0.000 2.367 141 K HA 0.607 4.927 4.320 0.000 0.000 0.263 141 K C 0.437 177.008 176.600 -0.049 0.000 1.000 141 K CA -0.436 55.809 56.287 -0.070 0.000 0.891 141 K CB 0.874 33.343 32.500 -0.052 0.000 1.117 141 K HN 0.726 nan 8.250 nan 0.000 0.443 142 G N 2.302 111.082 108.800 -0.033 0.000 2.502 142 G HA2 0.091 4.051 3.960 0.000 0.000 0.305 142 G HA3 0.091 4.051 3.960 0.000 0.000 0.305 142 G C 0.325 175.226 174.900 0.001 0.000 1.190 142 G CA -0.555 44.546 45.100 0.002 0.000 0.933 142 G HN 0.753 nan 8.290 nan 0.000 0.503 143 K N -0.563 119.845 120.400 0.013 0.000 2.097 143 K HA -0.024 4.296 4.320 0.000 0.000 0.206 143 K C 0.958 177.367 176.600 -0.318 0.000 1.049 143 K CA 1.351 57.547 56.287 -0.151 0.000 0.933 143 K CB -0.170 32.237 32.500 -0.154 0.000 0.717 143 K HN 0.408 nan 8.250 nan 0.000 0.442 144 F N -0.064 119.899 119.950 0.022 0.000 2.647 144 F HA 0.363 4.890 4.527 0.000 0.000 0.300 144 F C 0.575 176.475 175.800 0.167 0.000 1.106 144 F CA 0.098 58.140 58.000 0.070 0.000 1.313 144 F CB 1.377 40.395 39.000 0.030 0.000 1.007 144 F HN 0.127 nan 8.300 nan 0.000 0.536 145 G N -0.301 108.637 108.800 0.231 0.000 2.361 145 G HA2 0.017 3.977 3.960 0.000 0.000 0.305 145 G HA3 0.017 3.977 3.960 0.000 0.000 0.305 145 G C -1.486 173.470 174.900 0.092 0.000 1.367 145 G CA -1.221 44.037 45.100 0.263 0.000 0.951 145 G HN -0.119 nan 8.290 nan 0.000 0.615 146 N N -1.361 117.365 118.700 0.043 0.000 2.434 146 N HA 0.602 5.342 4.740 0.000 0.000 0.266 146 N C -0.281 175.068 175.510 -0.269 0.000 1.223 146 N CA -0.265 52.652 53.050 -0.222 0.000 0.972 146 N CB 1.793 39.932 38.487 -0.578 0.000 1.207 146 N HN 0.420 nan 8.380 nan 0.000 0.525 147 V N 1.909 121.625 119.914 -0.330 0.000 2.417 147 V HA 0.364 4.484 4.120 0.000 0.000 0.291 147 V C -0.994 174.921 176.094 -0.299 0.000 1.024 147 V CA -0.567 61.628 62.300 -0.174 0.000 0.861 147 V CB 0.257 32.041 31.823 -0.066 0.000 0.985 147 V HN 0.461 nan 8.190 nan 0.000 0.436 148 Y N 3.587 123.887 120.300 0.001 0.000 2.487 148 Y HA 0.630 5.180 4.550 0.000 0.000 0.337 148 Y C 0.063 175.936 175.900 -0.045 0.000 1.076 148 Y CA -1.051 57.044 58.100 -0.008 0.000 1.115 148 Y CB 1.597 40.056 38.460 -0.002 0.000 1.235 148 Y HN 0.503 nan 8.280 nan 0.000 0.468 149 L N 2.093 123.368 121.223 0.086 0.000 2.464 149 L HA 0.715 5.055 4.340 0.000 0.000 0.264 149 L C -0.226 176.616 176.870 -0.045 0.000 1.199 149 L CA 0.046 54.836 54.840 -0.083 0.000 0.818 149 L CB 0.358 42.309 42.059 -0.178 0.000 1.102 149 L HN 0.803 nan 8.230 nan 0.000 0.473 150 A N 3.904 126.655 122.820 -0.114 0.000 2.601 150 A HA 0.758 5.078 4.320 0.000 0.000 0.291 150 A C -1.242 176.330 177.584 -0.021 0.000 1.075 150 A CA -0.764 51.252 52.037 -0.034 0.000 0.671 150 A CB 1.177 20.154 19.000 -0.038 0.000 1.277 150 A HN 0.689 nan 8.150 nan 0.000 0.417 151 R N 1.129 121.678 120.500 0.082 0.000 2.538 151 R HA 0.353 4.694 4.340 0.000 0.000 0.292 151 R C -1.171 175.228 176.300 0.165 0.000 1.008 151 R CA -0.461 55.686 56.100 0.079 0.000 0.896 151 R CB 1.540 31.847 30.300 0.012 0.000 1.187 151 R HN 0.811 nan 8.270 nan 0.000 0.440 152 E N 3.817 124.125 120.200 0.180 0.000 2.324 152 E HA 0.003 4.353 4.350 0.000 0.000 0.271 152 E C 0.001 176.590 176.600 -0.019 0.000 1.028 152 E CA 0.364 56.770 56.400 0.011 0.000 0.890 152 E CB 1.055 30.803 29.700 0.080 0.000 1.004 152 E HN 0.586 nan 8.360 nan 0.000 0.431 153 K N 3.143 123.485 120.400 -0.096 0.000 2.063 153 K HA -0.207 4.113 4.320 0.000 0.000 0.208 153 K C 1.953 178.525 176.600 -0.047 0.000 1.048 153 K CA 1.543 57.793 56.287 -0.063 0.000 0.928 153 K CB 0.116 32.563 32.500 -0.088 0.000 0.713 153 K HN 0.534 nan 8.250 nan 0.000 0.442 154 Q N 0.025 119.789 119.800 -0.061 0.000 2.049 154 Q HA -0.083 4.257 4.340 0.000 0.000 0.198 154 Q C 2.146 178.136 176.000 -0.016 0.000 0.971 154 Q CA 1.759 57.534 55.803 -0.046 0.000 0.833 154 Q CB 0.113 28.811 28.738 -0.066 0.000 0.896 154 Q HN 0.333 nan 8.270 nan 0.000 0.434 155 S N -0.552 115.153 115.700 0.008 0.000 2.517 155 S HA 0.126 4.596 4.470 0.000 0.000 0.214 155 S C 0.475 175.123 174.600 0.080 0.000 0.991 155 S CA -0.071 58.151 58.200 0.037 0.000 0.906 155 S CB 0.243 63.465 63.200 0.036 0.000 0.789 155 S HN 0.242 nan 8.310 nan 0.000 0.513 156 K N -0.140 120.307 120.400 0.078 0.000 3.209 156 K HA -0.182 4.138 4.320 0.000 0.000 0.289 156 K C -0.479 176.195 176.600 0.123 0.000 1.191 156 K CA 0.578 56.909 56.287 0.075 0.000 0.851 156 K CB -2.287 30.240 32.500 0.045 0.000 1.242 156 K HN 0.528 nan 8.250 nan 0.000 0.480 157 F N 1.786 121.735 119.950 -0.001 0.000 2.543 157 F HA 0.211 4.738 4.527 0.000 0.000 0.375 157 F C 0.668 176.473 175.800 0.008 0.000 1.075 157 F CA -0.379 57.620 58.000 -0.000 0.000 1.225 157 F CB 0.382 39.369 39.000 -0.022 0.000 1.099 157 F HN -0.024 nan 8.300 nan 0.000 0.561 158 I N 7.466 127.711 120.570 -0.542 0.000 2.395 158 I HA 0.268 4.438 4.170 0.000 0.000 0.289 158 I C -0.489 175.267 176.117 -0.601 0.000 1.023 158 I CA -0.260 60.772 61.300 -0.446 0.000 1.350 158 I CB 0.777 38.579 38.000 -0.331 0.000 1.409 158 I HN 0.583 nan 8.210 nan 0.000 0.507 159 L N 4.735 125.771 121.223 -0.313 0.000 2.630 159 L HA 0.992 5.332 4.340 0.000 0.000 0.249 159 L C -0.894 175.934 176.870 -0.069 0.000 1.130 159 L CA -0.920 53.843 54.840 -0.129 0.000 0.987 159 L CB 1.056 43.098 42.059 -0.028 0.000 1.575 159 L HN 0.438 nan 8.230 nan 0.000 0.386 160 A N 0.369 123.214 122.820 0.042 0.000 2.355 160 A HA 0.852 5.172 4.320 0.000 0.000 0.317 160 A C -1.529 176.048 177.584 -0.012 0.000 1.094 160 A CA -0.372 51.687 52.037 0.036 0.000 0.764 160 A CB 1.393 20.470 19.000 0.128 0.000 1.230 160 A HN 0.692 nan 8.150 nan 0.000 0.448 161 L N 1.846 123.062 121.223 -0.012 0.000 2.294 161 L HA 0.441 4.781 4.340 0.000 0.000 0.283 161 L C 0.105 177.004 176.870 0.049 0.000 1.015 161 L CA -0.121 54.694 54.840 -0.040 0.000 0.831 161 L CB 1.099 43.116 42.059 -0.071 0.000 1.217 161 L HN 0.701 nan 8.230 nan 0.000 0.420 162 K N 4.176 124.572 120.400 -0.006 0.000 2.262 162 K HA 0.535 4.855 4.320 0.000 0.000 0.282 162 K C -1.202 175.355 176.600 -0.072 0.000 1.066 162 K CA -0.513 55.762 56.287 -0.019 0.000 0.901 162 K CB 0.834 33.314 32.500 -0.034 0.000 1.089 162 K HN 0.446 nan 8.250 nan 0.000 0.476 163 V N 6.033 125.910 119.914 -0.061 0.000 2.532 163 V HA 0.432 4.552 4.120 0.000 0.000 0.295 163 V C -0.358 175.606 176.094 -0.216 0.000 1.041 163 V CA -0.894 61.258 62.300 -0.248 0.000 0.926 163 V CB 1.329 33.054 31.823 -0.163 0.000 0.992 163 V HN 0.660 nan 8.190 nan 0.000 0.457 164 L N 4.183 125.189 121.223 -0.361 0.000 2.406 164 L HA 0.536 4.876 4.340 0.000 0.000 0.272 164 L C -0.920 175.806 176.870 -0.239 0.000 0.980 164 L CA -0.155 54.591 54.840 -0.156 0.000 0.831 164 L CB 1.777 43.733 42.059 -0.172 0.000 1.253 164 L HN 0.403 nan 8.230 nan 0.000 0.406 165 F N 2.658 122.614 119.950 0.010 0.000 2.445 165 F HA 0.245 4.772 4.527 0.000 0.000 0.359 165 F C 1.581 177.399 175.800 0.031 0.000 1.101 165 F CA -0.137 57.869 58.000 0.009 0.000 1.177 165 F CB 0.988 40.013 39.000 0.041 0.000 1.110 165 F HN 0.471 nan 8.300 nan 0.000 0.522 166 K N 2.473 122.930 120.400 0.095 0.000 2.103 166 K HA -0.202 4.118 4.320 0.000 0.000 0.207 166 K C 2.101 178.768 176.600 0.110 0.000 1.048 166 K CA 1.420 57.745 56.287 0.064 0.000 0.930 166 K CB -0.170 32.353 32.500 0.039 0.000 0.716 166 K HN 0.749 nan 8.250 nan 0.000 0.444 167 A N 1.175 124.090 122.820 0.158 0.000 1.930 167 A HA -0.218 4.102 4.320 0.000 0.000 0.217 167 A C 2.097 179.769 177.584 0.146 0.000 1.175 167 A CA 1.282 53.397 52.037 0.130 0.000 0.627 167 A CB -0.379 18.692 19.000 0.119 0.000 0.815 167 A HN 0.319 nan 8.150 nan 0.000 0.443 168 Q N -0.506 119.422 119.800 0.214 0.000 2.046 168 Q HA -0.062 4.278 4.340 0.000 0.000 0.200 168 Q C 2.008 178.237 176.000 0.382 0.000 0.975 168 Q CA 1.241 57.208 55.803 0.272 0.000 0.836 168 Q CB -0.198 28.740 28.738 0.333 0.000 0.896 168 Q HN 0.691 nan 8.270 nan 0.000 0.428 169 L N 0.317 121.714 121.223 0.290 0.000 2.083 169 L HA -0.211 4.129 4.340 0.000 0.000 0.209 169 L C 2.139 179.040 176.870 0.050 0.000 1.083 169 L CA 1.293 56.156 54.840 0.038 0.000 0.752 169 L CB -0.269 41.709 42.059 -0.135 0.000 0.899 169 L HN 0.284 nan 8.230 nan 0.000 0.433 170 E N -0.054 120.189 120.200 0.072 0.000 2.046 170 E HA -0.227 4.123 4.350 0.000 0.000 0.190 170 E C 2.160 178.804 176.600 0.074 0.000 0.982 170 E CA 0.872 57.305 56.400 0.055 0.000 0.800 170 E CB 0.034 29.763 29.700 0.050 0.000 0.756 170 E HN 0.269 nan 8.360 nan 0.000 0.449 171 K N 0.519 120.977 120.400 0.097 0.000 2.147 171 K HA -0.117 4.203 4.320 0.000 0.000 0.205 171 K C 1.895 178.561 176.600 0.108 0.000 1.049 171 K CA 1.198 57.538 56.287 0.089 0.000 0.936 171 K CB -0.024 32.526 32.500 0.083 0.000 0.722 171 K HN 0.088 nan 8.250 nan 0.000 0.446 172 A N 0.120 123.041 122.820 0.168 0.000 2.123 172 A HA 0.158 4.478 4.320 0.000 0.000 0.214 172 A C 1.304 178.972 177.584 0.141 0.000 1.152 172 A CA 0.883 53.039 52.037 0.199 0.000 0.728 172 A CB -0.359 18.880 19.000 0.398 0.000 0.814 172 A HN 0.501 nan 8.150 nan 0.000 0.464 173 G N -0.619 108.236 108.800 0.093 0.000 2.246 173 G HA2 -0.172 3.788 3.960 0.000 0.000 0.273 173 G HA3 -0.172 3.788 3.960 0.000 0.000 0.273 173 G C 0.602 175.535 174.900 0.054 0.000 1.055 173 G CA 0.790 45.928 45.100 0.062 0.000 0.851 173 G HN 1.661 nan 8.290 nan 0.000 0.500 174 V N -3.095 116.819 119.914 -0.000 0.000 3.177 174 V HA 0.476 4.596 4.120 0.000 0.000 0.342 174 V C 1.619 177.620 176.094 -0.154 0.000 1.379 174 V CA 0.871 63.131 62.300 -0.067 0.000 1.191 174 V CB 0.286 32.016 31.823 -0.155 0.000 1.167 174 V HN 0.268 nan 8.190 nan 0.000 0.471 175 E N 0.601 120.747 120.200 -0.089 0.000 2.077 175 E HA -0.207 4.143 4.350 0.000 0.000 0.193 175 E C 1.965 178.525 176.600 -0.067 0.000 0.989 175 E CA 1.957 58.298 56.400 -0.098 0.000 0.800 175 E CB -0.591 29.081 29.700 -0.047 0.000 0.746 175 E HN 0.814 nan 8.360 nan 0.000 0.452 176 H N 0.455 119.473 119.070 -0.087 0.000 2.423 176 H HA -0.006 4.550 4.556 0.000 0.000 0.297 176 H C 1.481 176.755 175.328 -0.089 0.000 1.075 176 H CA 1.438 57.443 56.048 -0.071 0.000 1.342 176 H CB 0.147 29.890 29.762 -0.031 0.000 1.395 176 H HN 0.055 nan 8.280 nan 0.000 0.530 177 Q N -0.501 119.168 119.800 -0.218 0.000 2.230 177 Q HA -0.007 4.333 4.340 0.000 0.000 0.202 177 Q C 2.149 177.931 176.000 -0.363 0.000 0.963 177 Q CA 0.851 56.473 55.803 -0.301 0.000 0.866 177 Q CB -0.190 28.376 28.738 -0.286 0.000 0.931 177 Q HN 0.381 nan 8.270 nan 0.000 0.452 178 L N 0.625 121.640 121.223 -0.346 0.000 2.056 178 L HA -0.106 4.234 4.340 0.000 0.000 0.207 178 L C 2.180 178.868 176.870 -0.303 0.000 1.078 178 L CA 1.798 56.436 54.840 -0.336 0.000 0.749 178 L CB -0.393 41.472 42.059 -0.323 0.000 0.901 178 L HN 0.108 nan 8.230 nan 0.000 0.433 179 R N -0.512 119.810 120.500 -0.298 0.000 2.096 179 R HA -0.130 4.210 4.340 0.000 0.000 0.235 179 R C 2.362 178.508 176.300 -0.256 0.000 1.127 179 R CA 1.354 57.291 56.100 -0.273 0.000 0.968 179 R CB -0.134 30.040 30.300 -0.210 0.000 0.861 179 R HN 0.389 nan 8.270 nan 0.000 0.440 180 R N 0.121 120.433 120.500 -0.313 0.000 2.092 180 R HA -0.118 4.222 4.340 0.000 0.000 0.231 180 R C 2.254 178.474 176.300 -0.134 0.000 1.119 180 R CA 1.381 57.352 56.100 -0.215 0.000 0.970 180 R CB -0.223 29.939 30.300 -0.229 0.000 0.864 180 R HN 0.418 nan 8.270 nan 0.000 0.440 181 E N 0.606 120.706 120.200 -0.166 0.000 2.031 181 E HA -0.173 4.177 4.350 0.000 0.000 0.193 181 E C 1.919 178.462 176.600 -0.095 0.000 0.994 181 E CA 1.460 57.802 56.400 -0.097 0.000 0.800 181 E CB 0.159 29.763 29.700 -0.161 0.000 0.752 181 E HN 0.057 nan 8.360 nan 0.000 0.447 182 V N 1.400 121.219 119.914 -0.157 0.000 2.261 182 V HA -0.254 3.866 4.120 0.000 0.000 0.246 182 V C 2.179 178.215 176.094 -0.097 0.000 1.047 182 V CA 2.258 64.462 62.300 -0.159 0.000 1.015 182 V CB -0.592 31.047 31.823 -0.306 0.000 0.642 182 V HN 0.308 nan 8.190 nan 0.000 0.446 183 E N -0.148 120.007 120.200 -0.076 0.000 2.077 183 E HA -0.200 4.150 4.350 0.000 0.000 0.193 183 E C 2.168 178.831 176.600 0.104 0.000 0.989 183 E CA 1.571 58.001 56.400 0.051 0.000 0.800 183 E CB -0.203 29.505 29.700 0.013 0.000 0.746 183 E HN 0.559 nan 8.360 nan 0.000 0.452 184 I N 0.826 121.385 120.570 -0.018 0.000 2.233 184 I HA -0.263 3.907 4.170 0.000 0.000 0.243 184 I C 2.787 178.797 176.117 -0.179 0.000 1.093 184 I CA 1.084 62.345 61.300 -0.065 0.000 1.380 184 I CB -0.159 37.821 38.000 -0.033 0.000 1.067 184 I HN 0.099 nan 8.210 nan 0.000 0.413 185 Q N 0.607 120.237 119.800 -0.284 0.000 2.119 185 Q HA -0.192 4.148 4.340 0.000 0.000 0.201 185 Q C 2.315 178.166 176.000 -0.249 0.000 0.972 185 Q CA 1.983 57.505 55.803 -0.469 0.000 0.847 185 Q CB 0.045 28.550 28.738 -0.390 0.000 0.903 185 Q HN 0.585 nan 8.270 nan 0.000 0.433 186 S N -1.101 114.508 115.700 -0.151 0.000 2.423 186 S HA -0.160 4.310 4.470 0.000 0.000 0.231 186 S C 1.036 175.494 174.600 -0.236 0.000 1.014 186 S CA 1.280 59.375 58.200 -0.176 0.000 0.965 186 S CB -0.363 62.738 63.200 -0.166 0.000 0.785 186 S HN 0.528 nan 8.310 nan 0.000 0.495 187 H N -0.253 118.771 119.070 -0.077 0.000 2.551 187 H HA 0.479 5.035 4.556 0.000 0.000 0.271 187 H C -0.414 174.903 175.328 -0.020 0.000 0.984 187 H CA -0.369 55.653 56.048 -0.044 0.000 1.164 187 H CB 0.130 29.857 29.762 -0.059 0.000 1.437 187 H HN 0.222 nan 8.280 nan 0.000 0.550 188 L N 1.388 122.633 121.223 0.038 0.000 2.334 188 L HA 0.366 4.706 4.340 0.000 0.000 0.277 188 L C -0.148 176.773 176.870 0.086 0.000 1.075 188 L CA -0.288 54.624 54.840 0.121 0.000 0.804 188 L CB 0.944 42.999 42.059 -0.008 0.000 1.174 188 L HN 0.117 nan 8.230 nan 0.000 0.438 189 R N 2.860 123.440 120.500 0.133 0.000 2.539 189 R HA 0.440 4.780 4.340 0.000 0.000 0.295 189 R C -1.512 174.647 176.300 -0.235 0.000 1.138 189 R CA -0.763 55.318 56.100 -0.031 0.000 0.936 189 R CB 1.632 31.936 30.300 0.007 0.000 1.182 189 R HN 0.790 nan 8.270 nan 0.000 0.459 190 H N 1.665 120.546 119.070 -0.315 0.000 3.068 190 H HA 0.271 4.827 4.556 0.000 0.000 0.342 190 H C -2.120 173.105 175.328 -0.171 0.000 1.284 190 H CA -0.965 54.846 56.048 -0.395 0.000 1.181 190 H CB 2.398 31.787 29.762 -0.621 0.000 1.898 190 H HN 0.165 nan 8.280 nan 0.000 0.540 191 P HA -0.024 nan 4.420 nan 0.000 0.220 191 P C -0.198 177.116 177.300 0.023 0.000 1.148 191 P CA 1.295 64.279 63.100 -0.194 0.000 0.803 191 P CB 0.241 31.758 31.700 -0.305 0.000 0.782 192 N N -1.420 117.453 118.700 0.288 0.000 2.234 192 N HA 0.227 4.967 4.740 0.000 0.000 0.227 192 N C -0.242 175.396 175.510 0.214 0.000 1.151 192 N CA -0.048 53.154 53.050 0.254 0.000 0.865 192 N CB 0.336 38.984 38.487 0.268 0.000 1.066 192 N HN 0.113 nan 8.380 nan 0.000 0.515 193 I N 0.935 121.634 120.570 0.214 0.000 2.436 193 I HA 0.235 4.405 4.170 0.000 0.000 0.289 193 I C -0.642 175.550 176.117 0.125 0.000 1.010 193 I CA -1.152 60.261 61.300 0.188 0.000 1.098 193 I CB 1.935 40.054 38.000 0.199 0.000 1.266 193 I HN -0.082 nan 8.210 nan 0.000 0.434 194 L N 6.897 128.206 121.223 0.144 0.000 2.499 194 L HA 0.111 4.451 4.340 0.000 0.000 0.273 194 L C 0.454 177.325 176.870 0.002 0.000 1.195 194 L CA 0.498 55.389 54.840 0.084 0.000 0.882 194 L CB -0.057 42.072 42.059 0.117 0.000 1.133 194 L HN 0.452 nan 8.230 nan 0.000 0.483 195 R N 4.074 124.518 120.500 -0.093 0.000 2.438 195 R HA 0.285 4.625 4.340 0.000 0.000 0.287 195 R C -0.859 175.217 176.300 -0.375 0.000 1.077 195 R CA -0.662 55.256 56.100 -0.303 0.000 1.034 195 R CB 0.731 30.705 30.300 -0.543 0.000 0.993 195 R HN 0.453 nan 8.270 nan 0.000 0.459 196 L N 4.449 125.474 121.223 -0.330 0.000 2.295 196 L HA 0.240 4.580 4.340 0.000 0.000 0.281 196 L C -0.089 176.666 176.870 -0.190 0.000 1.018 196 L CA -0.110 54.618 54.840 -0.187 0.000 0.841 196 L CB 0.811 42.808 42.059 -0.102 0.000 1.218 196 L HN 0.558 nan 8.230 nan 0.000 0.424 197 Y N 3.790 124.143 120.300 0.088 0.000 2.243 197 Y HA 0.421 4.971 4.550 0.000 0.000 0.293 197 Y C 1.560 177.573 175.900 0.190 0.000 1.124 197 Y CA 0.789 58.970 58.100 0.135 0.000 1.159 197 Y CB 0.140 38.698 38.460 0.163 0.000 1.008 197 Y HN 0.652 nan 8.280 nan 0.000 0.527 198 G N -1.855 107.132 108.800 0.313 0.000 2.342 198 G HA2 0.404 4.364 3.960 0.000 0.000 0.297 198 G HA3 0.404 4.364 3.960 0.000 0.000 0.297 198 G C -2.209 172.884 174.900 0.322 0.000 1.313 198 G CA -0.455 44.866 45.100 0.368 0.000 0.830 198 G HN 0.088 nan 8.290 nan 0.000 0.506 199 Y N -1.105 119.357 120.300 0.271 0.000 2.625 199 Y HA 0.864 5.414 4.550 0.000 0.000 0.338 199 Y C -1.403 174.771 175.900 0.458 0.000 1.123 199 Y CA -2.052 56.175 58.100 0.211 0.000 1.046 199 Y CB 1.857 40.378 38.460 0.101 0.000 1.299 199 Y HN 1.434 nan 8.280 nan 0.000 0.464 200 F N -0.216 119.726 119.950 -0.013 0.000 2.703 200 F HA 0.718 5.245 4.527 0.000 0.000 0.308 200 F C -1.571 174.444 175.800 0.357 0.000 1.126 200 F CA -1.029 56.957 58.000 -0.024 0.000 0.959 200 F CB 1.085 40.117 39.000 0.053 0.000 1.297 200 F HN 0.931 nan 8.300 nan 0.000 0.441 201 H N -0.700 118.569 119.070 0.332 0.000 2.834 201 H HA 0.881 5.437 4.556 0.000 0.000 0.369 201 H C -1.583 173.942 175.328 0.329 0.000 1.174 201 H CA -0.632 55.592 56.048 0.293 0.000 1.165 201 H CB 2.365 32.248 29.762 0.203 0.000 1.820 201 H HN 0.754 nan 8.280 nan 0.000 0.558 202 D N 0.464 121.078 120.400 0.356 0.000 2.898 202 D HA 0.338 4.978 4.640 0.000 0.000 0.266 202 D C 1.219 177.644 176.300 0.209 0.000 1.173 202 D CA -0.398 53.736 54.000 0.224 0.000 1.078 202 D CB 0.216 41.189 40.800 0.287 0.000 1.326 202 D HN 0.657 nan 8.370 nan 0.000 0.622 203 A N -0.824 122.088 122.820 0.153 0.000 1.902 203 A HA -0.034 4.286 4.320 0.000 0.000 0.217 203 A C 1.917 179.575 177.584 0.123 0.000 1.181 203 A CA 3.138 55.254 52.037 0.132 0.000 0.623 203 A CB -1.224 17.837 19.000 0.103 0.000 0.818 203 A HN 0.736 nan 8.150 nan 0.000 0.443 204 T N -3.633 110.984 114.554 0.106 0.000 2.971 204 T HA 0.292 4.642 4.350 0.000 0.000 0.252 204 T C 0.714 175.399 174.700 -0.025 0.000 1.022 204 T CA 0.096 62.246 62.100 0.083 0.000 0.980 204 T CB 0.068 69.013 68.868 0.128 0.000 1.044 204 T HN 0.631 nan 8.240 nan 0.000 0.501 205 R N -0.010 120.418 120.500 -0.119 0.000 2.831 205 R HA 0.785 5.125 4.340 0.000 0.000 0.266 205 R C -1.947 174.148 176.300 -0.341 0.000 1.051 205 R CA -0.848 55.029 56.100 -0.372 0.000 0.943 205 R CB 1.318 31.109 30.300 -0.849 0.000 1.228 205 R HN 0.041 nan 8.270 nan 0.000 0.467 206 V N 1.094 120.721 119.914 -0.479 0.000 2.628 206 V HA 0.491 4.611 4.120 0.000 0.000 0.306 206 V C -1.394 174.340 176.094 -0.600 0.000 1.045 206 V CA -0.737 61.380 62.300 -0.305 0.000 0.905 206 V CB 1.438 33.170 31.823 -0.152 0.000 0.997 206 V HN 0.600 nan 8.190 nan 0.000 0.436 207 Y N 3.781 123.837 120.300 -0.408 0.000 2.376 207 Y HA 0.660 5.210 4.550 0.000 0.000 0.340 207 Y C -0.193 175.447 175.900 -0.433 0.000 0.965 207 Y CA -0.946 56.791 58.100 -0.605 0.000 1.078 207 Y CB 1.560 39.237 38.460 -1.303 0.000 1.193 207 Y HN 0.342 nan 8.280 nan 0.000 0.452 208 L N 5.099 126.248 121.223 -0.124 0.000 2.296 208 L HA 0.536 4.876 4.340 0.000 0.000 0.286 208 L C -0.477 176.352 176.870 -0.069 0.000 1.023 208 L CA -0.741 54.073 54.840 -0.043 0.000 0.812 208 L CB 1.586 43.626 42.059 -0.032 0.000 1.223 208 L HN 0.621 nan 8.230 nan 0.000 0.421 209 I N 4.924 125.470 120.570 -0.040 0.000 2.281 209 I HA 0.273 4.443 4.170 0.000 0.000 0.293 209 I C -0.089 176.120 176.117 0.152 0.000 1.085 209 I CA -0.062 61.207 61.300 -0.051 0.000 1.257 209 I CB 0.555 38.457 38.000 -0.164 0.000 1.430 209 I HN 0.394 nan 8.210 nan 0.000 0.489 210 L N 5.456 126.767 121.223 0.146 0.000 2.334 210 L HA 0.426 4.766 4.340 0.000 0.000 0.270 210 L C 0.521 177.605 176.870 0.357 0.000 1.018 210 L CA -0.760 54.196 54.840 0.193 0.000 0.811 210 L CB 1.495 43.617 42.059 0.104 0.000 1.271 210 L HN 0.554 nan 8.230 nan 0.000 0.443 211 E N 1.115 121.518 120.200 0.339 0.000 2.344 211 E HA -0.018 4.332 4.350 0.000 0.000 0.270 211 E C -1.331 175.438 176.600 0.282 0.000 1.021 211 E CA -0.505 56.174 56.400 0.464 0.000 0.887 211 E CB 0.728 30.595 29.700 0.277 0.000 0.997 211 E HN 0.413 nan 8.360 nan 0.000 0.429 212 Y N 3.690 124.044 120.300 0.089 0.000 2.465 212 Y HA 0.321 4.871 4.550 0.000 0.000 0.331 212 Y C -0.719 175.198 175.900 0.028 0.000 1.102 212 Y CA -0.768 57.344 58.100 0.020 0.000 1.358 212 Y CB 0.730 39.158 38.460 -0.052 0.000 1.213 212 Y HN 0.508 nan 8.280 nan 0.000 0.525 213 A N 9.240 131.915 122.820 -0.242 0.000 2.341 213 A HA 0.444 4.764 4.320 0.000 0.000 0.326 213 A C -1.986 175.171 177.584 -0.711 0.000 1.402 213 A CA -1.603 50.225 52.037 -0.349 0.000 0.957 213 A CB 0.204 19.135 19.000 -0.116 0.000 1.151 213 A HN 0.724 nan 8.150 nan 0.000 0.533 214 P HA -0.131 nan 4.420 nan 0.000 0.218 214 P C 0.730 177.871 177.300 -0.266 0.000 1.148 214 P CA 1.049 63.687 63.100 -0.771 0.000 0.822 214 P CB 0.146 31.572 31.700 -0.457 0.000 0.784 215 L N -2.209 118.908 121.223 -0.178 0.000 2.685 215 L HA 0.349 4.689 4.340 0.000 0.000 0.233 215 L C 1.236 178.083 176.870 -0.038 0.000 1.173 215 L CA -0.090 54.705 54.840 -0.075 0.000 0.961 215 L CB -0.937 41.089 42.059 -0.055 0.000 1.217 215 L HN 0.097 nan 8.230 nan 0.000 0.478 216 G N 1.031 109.807 108.800 -0.040 0.000 2.645 216 G HA2 -0.280 3.680 3.960 0.000 0.000 0.239 216 G HA3 -0.280 3.680 3.960 0.000 0.000 0.239 216 G C 0.037 174.944 174.900 0.011 0.000 1.331 216 G CA -0.154 44.950 45.100 0.006 0.000 0.890 216 G HN 0.316 nan 8.290 nan 0.000 0.572 217 T N -2.500 112.085 114.554 0.051 0.000 2.907 217 T HA 0.596 4.946 4.350 0.000 0.000 0.284 217 T C 1.471 176.219 174.700 0.079 0.000 1.004 217 T CA 0.265 62.406 62.100 0.069 0.000 1.063 217 T CB 1.788 70.737 68.868 0.134 0.000 0.992 217 T HN 1.303 nan 8.240 nan 0.000 0.483 218 V N 1.955 121.895 119.914 0.043 0.000 2.594 218 V HA -0.118 4.002 4.120 0.000 0.000 0.253 218 V C 2.033 178.235 176.094 0.180 0.000 1.069 218 V CA 1.764 64.084 62.300 0.033 0.000 1.082 218 V CB -1.411 30.346 31.823 -0.110 0.000 0.680 218 V HN 0.945 nan 8.190 nan 0.000 0.469 219 Y N 1.671 122.014 120.300 0.073 0.000 2.128 219 Y HA -0.308 4.242 4.550 0.000 0.000 0.284 219 Y C 2.666 178.605 175.900 0.066 0.000 1.154 219 Y CA 2.427 60.570 58.100 0.072 0.000 1.149 219 Y CB -0.205 38.281 38.460 0.043 0.000 0.976 219 Y HN 0.156 nan 8.280 nan 0.000 0.505 220 R N 0.707 121.241 120.500 0.057 0.000 2.092 220 R HA -0.133 4.207 4.340 0.000 0.000 0.231 220 R C 2.123 178.405 176.300 -0.029 0.000 1.119 220 R CA 1.804 57.886 56.100 -0.032 0.000 0.970 220 R CB -0.627 29.719 30.300 0.076 0.000 0.864 220 R HN 0.379 nan 8.270 nan 0.000 0.440 221 E N -0.295 119.944 120.200 0.066 0.000 2.150 221 E HA -0.121 4.229 4.350 0.000 0.000 0.193 221 E C 1.578 178.317 176.600 0.231 0.000 0.985 221 E CA 0.884 57.375 56.400 0.152 0.000 0.814 221 E CB -0.294 29.515 29.700 0.182 0.000 0.752 221 E HN 0.296 nan 8.360 nan 0.000 0.466 222 L N 0.501 121.787 121.223 0.105 0.000 2.156 222 L HA -0.061 4.279 4.340 0.000 0.000 0.208 222 L C 1.984 178.722 176.870 -0.221 0.000 1.095 222 L CA 1.619 56.325 54.840 -0.223 0.000 0.770 222 L CB -0.370 41.480 42.059 -0.348 0.000 0.914 222 L HN 0.160 nan 8.230 nan 0.000 0.439 223 Q N -0.730 118.916 119.800 -0.257 0.000 2.079 223 Q HA -0.216 4.124 4.340 0.000 0.000 0.200 223 Q C 2.098 178.034 176.000 -0.108 0.000 0.974 223 Q CA 1.672 57.342 55.803 -0.223 0.000 0.840 223 Q CB -0.086 28.497 28.738 -0.258 0.000 0.898 223 Q HN 0.521 nan 8.270 nan 0.000 0.430 224 K N 0.538 120.903 120.400 -0.059 0.000 2.001 224 K HA -0.083 4.237 4.320 0.000 0.000 0.208 224 K C 1.998 178.600 176.600 0.003 0.000 1.048 224 K CA 1.045 57.323 56.287 -0.015 0.000 0.932 224 K CB -0.079 32.428 32.500 0.011 0.000 0.715 224 K HN 0.165 nan 8.250 nan 0.000 0.437 225 L N 0.551 121.802 121.223 0.046 0.000 2.418 225 L HA -0.006 4.334 4.340 0.000 0.000 0.218 225 L C 1.032 177.897 176.870 -0.010 0.000 1.125 225 L CA 0.188 55.066 54.840 0.062 0.000 0.835 225 L CB -0.168 42.020 42.059 0.214 0.000 0.953 225 L HN 0.211 nan 8.230 nan 0.000 0.454 226 S N -1.090 114.566 115.700 -0.072 0.000 1.799 226 S HA -0.265 4.205 4.470 0.000 0.000 0.230 226 S C 0.478 174.983 174.600 -0.157 0.000 0.932 226 S CA 1.858 59.993 58.200 -0.108 0.000 1.516 226 S CB -0.570 62.587 63.200 -0.073 0.000 1.962 226 S HN 0.496 nan 8.310 nan 0.000 0.542 227 K N -0.565 119.755 120.400 -0.133 0.000 2.512 227 K HA 0.699 5.019 4.320 0.000 0.000 0.263 227 K C -1.305 175.307 176.600 0.020 0.000 0.966 227 K CA -0.518 55.689 56.287 -0.132 0.000 0.851 227 K CB 1.831 34.278 32.500 -0.087 0.000 1.395 227 K HN 0.152 nan 8.250 nan 0.000 0.440 228 F N 1.425 121.397 119.950 0.037 0.000 2.480 228 F HA 0.183 4.711 4.527 0.000 0.000 0.329 228 F C 0.712 176.534 175.800 0.037 0.000 1.091 228 F CA -1.141 56.864 58.000 0.009 0.000 0.972 228 F CB 1.665 40.661 39.000 -0.006 0.000 1.150 228 F HN 0.677 nan 8.300 nan 0.000 0.467 229 D N 0.654 121.168 120.400 0.191 0.000 2.414 229 D HA 0.033 4.673 4.640 0.000 0.000 0.259 229 D C 0.695 177.088 176.300 0.155 0.000 1.269 229 D CA -0.252 53.822 54.000 0.123 0.000 1.028 229 D CB 0.480 41.303 40.800 0.037 0.000 1.093 229 D HN 0.571 nan 8.370 nan 0.000 0.545 230 E N -1.295 118.996 120.200 0.151 0.000 2.072 230 E HA -0.224 4.126 4.350 0.000 0.000 0.191 230 E C 1.746 178.290 176.600 -0.094 0.000 0.985 230 E CA 0.716 57.215 56.400 0.165 0.000 0.801 230 E CB -0.107 29.713 29.700 0.200 0.000 0.750 230 E HN 0.481 nan 8.360 nan 0.000 0.452 231 Q N 1.531 121.252 119.800 -0.131 0.000 2.030 231 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 231 Q C 2.213 178.069 176.000 -0.241 0.000 0.986 231 Q CA 1.658 57.337 55.803 -0.207 0.000 0.843 231 Q CB -0.169 28.470 28.738 -0.165 0.000 0.904 231 Q HN 0.048 nan 8.270 nan 0.000 0.420 232 R N -0.448 119.902 120.500 -0.250 0.000 2.091 232 R HA -0.086 4.254 4.340 0.000 0.000 0.238 232 R C 2.257 178.306 176.300 -0.417 0.000 1.136 232 R CA 2.179 58.001 56.100 -0.464 0.000 0.959 232 R CB -0.512 29.479 30.300 -0.515 0.000 0.856 232 R HN 0.272 nan 8.270 nan 0.000 0.437 233 T N -0.129 114.405 114.554 -0.033 0.000 2.777 233 T HA -0.039 4.311 4.350 0.000 0.000 0.266 233 T C 1.762 176.622 174.700 0.268 0.000 1.040 233 T CA 1.282 63.568 62.100 0.310 0.000 1.141 233 T CB -0.345 68.862 68.868 0.565 0.000 0.868 233 T HN 0.429 nan 8.240 nan 0.000 0.444 234 A N 1.247 124.061 122.820 -0.010 0.000 1.930 234 A HA -0.075 4.245 4.320 0.000 0.000 0.217 234 A C 2.527 180.081 177.584 -0.049 0.000 1.175 234 A CA 1.828 53.788 52.037 -0.127 0.000 0.627 234 A CB -1.140 17.517 19.000 -0.571 0.000 0.815 234 A HN 0.454 nan 8.150 nan 0.000 0.443 235 T N -0.929 113.542 114.554 -0.138 0.000 2.708 235 T HA -0.150 4.200 4.350 0.000 0.000 0.266 235 T C 1.767 176.476 174.700 0.014 0.000 1.037 235 T CA 1.756 63.778 62.100 -0.131 0.000 1.146 235 T CB -0.447 68.255 68.868 -0.276 0.000 0.865 235 T HN 0.499 nan 8.240 nan 0.000 0.435 236 Y N 1.163 121.475 120.300 0.020 0.000 2.181 236 Y HA -0.035 4.515 4.550 0.000 0.000 0.288 236 Y C 2.428 178.441 175.900 0.188 0.000 1.146 236 Y CA -0.307 57.847 58.100 0.090 0.000 1.164 236 Y CB -0.822 37.697 38.460 0.099 0.000 0.982 236 Y HN 0.153 nan 8.280 nan 0.000 0.515 237 I N -0.514 120.302 120.570 0.409 0.000 2.208 237 I HA -0.280 3.890 4.170 0.000 0.000 0.245 237 I C 2.163 178.403 176.117 0.205 0.000 1.097 237 I CA 1.669 63.156 61.300 0.311 0.000 1.363 237 I CB -1.728 36.465 38.000 0.320 0.000 1.051 237 I HN 0.190 nan 8.210 nan 0.000 0.413 238 T N 0.721 115.373 114.554 0.164 0.000 2.746 238 T HA -0.181 4.169 4.350 0.000 0.000 0.267 238 T C 1.793 176.566 174.700 0.121 0.000 1.039 238 T CA 1.448 63.618 62.100 0.117 0.000 1.142 238 T CB -0.186 68.724 68.868 0.070 0.000 0.866 238 T HN 0.444 nan 8.240 nan 0.000 0.444 239 E N 0.512 120.796 120.200 0.141 0.000 2.047 239 E HA -0.058 4.292 4.350 0.000 0.000 0.191 239 E C 2.166 178.844 176.600 0.131 0.000 0.987 239 E CA 0.711 57.197 56.400 0.143 0.000 0.799 239 E CB -0.248 29.548 29.700 0.159 0.000 0.752 239 E HN 0.205 nan 8.360 nan 0.000 0.449 240 L N 1.072 122.375 121.223 0.133 0.000 2.046 240 L HA -0.109 4.231 4.340 0.000 0.000 0.208 240 L C 2.227 179.126 176.870 0.048 0.000 1.077 240 L CA 1.878 56.767 54.840 0.082 0.000 0.747 240 L CB -0.539 41.581 42.059 0.102 0.000 0.896 240 L HN 0.050 nan 8.230 nan 0.000 0.432 241 A N -0.698 122.165 122.820 0.073 0.000 1.933 241 A HA -0.244 4.076 4.320 0.000 0.000 0.218 241 A C 2.109 179.710 177.584 0.029 0.000 1.175 241 A CA 2.090 54.155 52.037 0.046 0.000 0.628 241 A CB -0.946 18.102 19.000 0.079 0.000 0.814 241 A HN 0.687 nan 8.150 nan 0.000 0.444 242 N N -0.123 118.616 118.700 0.065 0.000 2.142 242 N HA -0.035 4.705 4.740 0.000 0.000 0.186 242 N C 1.988 177.491 175.510 -0.011 0.000 1.023 242 N CA 0.907 54.011 53.050 0.089 0.000 0.852 242 N CB -0.220 38.371 38.487 0.173 0.000 0.998 242 N HN 0.495 nan 8.380 nan 0.000 0.424 243 A N 1.352 124.127 122.820 -0.076 0.000 1.877 243 A HA -0.081 4.239 4.320 0.000 0.000 0.216 243 A C 2.129 179.634 177.584 -0.132 0.000 1.186 243 A CA 1.011 52.877 52.037 -0.285 0.000 0.620 243 A CB -0.738 18.202 19.000 -0.099 0.000 0.822 243 A HN 0.162 nan 8.150 nan 0.000 0.443 244 L N -0.697 120.467 121.223 -0.099 0.000 2.083 244 L HA -0.151 4.189 4.340 0.000 0.000 0.209 244 L C 2.896 179.576 176.870 -0.317 0.000 1.083 244 L CA 1.423 56.150 54.840 -0.189 0.000 0.752 244 L CB -0.459 41.463 42.059 -0.229 0.000 0.899 244 L HN 0.500 nan 8.230 nan 0.000 0.433 245 S N -0.666 114.932 115.700 -0.170 0.000 2.368 245 S HA -0.267 4.203 4.470 0.000 0.000 0.225 245 S C 2.073 176.686 174.600 0.022 0.000 1.030 245 S CA 1.325 59.478 58.200 -0.079 0.000 0.999 245 S CB -0.346 62.863 63.200 0.016 0.000 0.844 245 S HN 0.515 nan 8.310 nan 0.000 0.459 246 Y N 1.140 121.399 120.300 -0.068 0.000 2.181 246 Y HA -0.125 4.425 4.550 0.000 0.000 0.288 246 Y C 2.554 178.478 175.900 0.039 0.000 1.146 246 Y CA 1.404 59.496 58.100 -0.013 0.000 1.164 246 Y CB -1.004 37.392 38.460 -0.106 0.000 0.982 246 Y HN 0.379 nan 8.280 nan 0.000 0.515 247 C N 0.369 119.635 119.300 -0.058 0.000 2.429 247 C HA -0.200 4.260 4.460 0.000 0.000 0.277 247 C C 2.611 177.683 174.990 0.137 0.000 1.262 247 C CA 1.711 60.745 59.018 0.028 0.000 1.733 247 C CB -1.438 26.454 27.740 0.253 0.000 2.010 247 C HN 0.671 nan 8.230 nan 0.000 0.483 248 H N 0.187 119.253 119.070 -0.008 0.000 2.428 248 H HA -0.103 4.453 4.556 0.000 0.000 0.296 248 H C 2.445 177.762 175.328 -0.017 0.000 1.062 248 H CA 1.343 57.400 56.048 0.015 0.000 1.350 248 H CB -0.069 29.719 29.762 0.044 0.000 1.403 248 H HN 0.597 nan 8.280 nan 0.000 0.533 249 S N 0.737 116.479 115.700 0.069 0.000 2.442 249 S HA -0.075 4.395 4.470 0.000 0.000 0.236 249 S C 1.612 176.183 174.600 -0.048 0.000 1.007 249 S CA 0.839 59.042 58.200 0.006 0.000 0.965 249 S CB 0.065 63.255 63.200 -0.017 0.000 0.773 249 S HN 0.168 nan 8.310 nan 0.000 0.504 250 K N 0.724 121.061 120.400 -0.105 0.000 2.358 250 K HA 0.291 4.611 4.320 0.000 0.000 0.197 250 K C 0.191 176.825 176.600 0.056 0.000 1.025 250 K CA -0.148 56.084 56.287 -0.093 0.000 1.104 250 K CB -0.067 32.289 32.500 -0.239 0.000 0.855 250 K HN 0.313 nan 8.250 nan 0.000 0.531 251 R N -0.123 120.423 120.500 0.077 0.000 3.651 251 R HA -0.125 4.215 4.340 0.000 0.000 0.292 251 R C -0.581 175.815 176.300 0.160 0.000 1.161 251 R CA 0.297 56.451 56.100 0.091 0.000 0.787 251 R CB -2.692 27.657 30.300 0.082 0.000 1.249 251 R HN -0.059 nan 8.270 nan 0.000 0.476 252 V N 1.962 121.972 119.914 0.160 0.000 2.472 252 V HA 0.491 4.611 4.120 0.000 0.000 0.290 252 V C 0.803 177.014 176.094 0.195 0.000 1.037 252 V CA -0.528 61.893 62.300 0.201 0.000 0.908 252 V CB 2.078 34.025 31.823 0.207 0.000 0.985 252 V HN 0.124 nan 8.190 nan 0.000 0.454 253 I N 4.232 124.901 120.570 0.165 0.000 2.362 253 I HA 0.358 4.528 4.170 0.000 0.000 0.289 253 I C 1.252 177.504 176.117 0.225 0.000 0.994 253 I CA -0.582 60.820 61.300 0.170 0.000 1.158 253 I CB 1.288 39.347 38.000 0.099 0.000 1.315 253 I HN 0.732 nan 8.210 nan 0.000 0.451 254 H N 7.382 126.555 119.070 0.172 0.000 2.256 254 H HA -0.052 4.504 4.556 0.000 0.000 0.299 254 H C 0.893 176.256 175.328 0.058 0.000 1.071 254 H CA 2.144 58.214 56.048 0.037 0.000 1.280 254 H CB 0.417 30.129 29.762 -0.084 0.000 1.370 254 H HN 0.619 nan 8.280 nan 0.000 0.490 255 R N -0.532 120.072 120.500 0.174 0.000 3.922 255 R HA -0.185 4.155 4.340 0.000 0.000 0.447 255 R C -0.529 175.851 176.300 0.133 0.000 1.035 255 R CA 1.132 57.309 56.100 0.128 0.000 1.289 255 R CB -1.616 28.744 30.300 0.099 0.000 1.906 255 R HN 0.373 nan 8.270 nan 0.000 0.540 256 D N 0.360 120.891 120.400 0.217 0.000 2.992 256 D HA 0.302 4.942 4.640 0.000 0.000 0.372 256 D C -0.508 175.946 176.300 0.258 0.000 1.374 256 D CA -0.259 53.863 54.000 0.204 0.000 0.769 256 D CB 0.364 41.314 40.800 0.250 0.000 1.215 256 D HN 0.153 nan 8.370 nan 0.000 0.473 257 I N 2.256 122.932 120.570 0.176 0.000 2.396 257 I HA 0.229 4.399 4.170 0.000 0.000 0.289 257 I C 0.210 176.156 176.117 -0.286 0.000 1.056 257 I CA 0.296 61.559 61.300 -0.061 0.000 1.365 257 I CB 0.346 38.329 38.000 -0.028 0.000 1.407 257 I HN 0.096 nan 8.210 nan 0.000 0.509 258 K N 4.969 125.170 120.400 -0.331 0.000 2.660 258 K HA 0.391 4.711 4.320 0.000 0.000 0.285 258 K C -2.900 173.589 176.600 -0.185 0.000 0.997 258 K CA -1.352 54.587 56.287 -0.579 0.000 0.861 258 K CB 1.030 33.067 32.500 -0.771 0.000 1.469 258 K HN -0.080 nan 8.250 nan 0.000 0.395 259 P HA -0.239 nan 4.420 nan 0.000 0.218 259 P C 0.237 177.617 177.300 0.134 0.000 1.154 259 P CA 1.639 64.855 63.100 0.193 0.000 0.872 259 P CB 0.106 32.035 31.700 0.381 0.000 0.790 260 E N -1.559 118.637 120.200 -0.007 0.000 2.409 260 E HA -0.080 4.270 4.350 0.000 0.000 0.198 260 E C 0.945 177.517 176.600 -0.045 0.000 1.024 260 E CA 0.647 56.987 56.400 -0.099 0.000 0.861 260 E CB -0.599 28.925 29.700 -0.292 0.000 0.788 260 E HN 0.264 nan 8.360 nan 0.000 0.521 261 N N -0.226 118.451 118.700 -0.037 0.000 2.214 261 N HA 0.153 4.893 4.740 0.000 0.000 0.214 261 N C -0.812 174.681 175.510 -0.028 0.000 1.132 261 N CA 0.105 53.142 53.050 -0.022 0.000 0.856 261 N CB 0.666 39.149 38.487 -0.006 0.000 1.020 261 N HN 0.084 nan 8.380 nan 0.000 0.509 262 L N 1.311 122.526 121.223 -0.014 0.000 2.319 262 L HA 0.506 4.846 4.340 0.000 0.000 0.281 262 L C -0.333 176.521 176.870 -0.027 0.000 1.005 262 L CA -0.465 54.358 54.840 -0.028 0.000 0.828 262 L CB 1.598 43.647 42.059 -0.016 0.000 1.227 262 L HN -0.239 nan 8.230 nan 0.000 0.415 263 L N 3.696 124.903 121.223 -0.028 0.000 2.304 263 L HA 0.636 4.976 4.340 0.000 0.000 0.268 263 L C -0.545 176.296 176.870 -0.049 0.000 1.010 263 L CA -0.909 53.914 54.840 -0.028 0.000 0.813 263 L CB 1.962 44.015 42.059 -0.009 0.000 1.315 263 L HN 0.424 nan 8.230 nan 0.000 0.445 264 L N 0.500 121.693 121.223 -0.051 0.000 2.322 264 L HA 0.563 4.903 4.340 0.000 0.000 0.281 264 L C 0.515 177.347 176.870 -0.064 0.000 1.014 264 L CA -0.477 54.338 54.840 -0.043 0.000 0.815 264 L CB 1.668 43.709 42.059 -0.030 0.000 1.247 264 L HN 0.694 nan 8.230 nan 0.000 0.421 265 G N 0.163 108.937 108.800 -0.042 0.000 2.535 265 G HA2 0.121 4.081 3.960 0.000 0.000 0.282 265 G HA3 0.121 4.081 3.960 0.000 0.000 0.282 265 G C 0.892 175.750 174.900 -0.069 0.000 1.350 265 G CA -0.107 44.956 45.100 -0.062 0.000 1.039 265 G HN 0.600 nan 8.290 nan 0.000 0.509 266 S N -1.098 114.563 115.700 -0.066 0.000 2.420 266 S HA -0.086 4.384 4.470 0.000 0.000 0.237 266 S C 1.963 176.544 174.600 -0.032 0.000 1.023 266 S CA 1.823 59.992 58.200 -0.051 0.000 0.991 266 S CB -0.331 62.852 63.200 -0.027 0.000 0.792 266 S HN 0.936 nan 8.310 nan 0.000 0.488 267 A N -0.848 121.958 122.820 -0.024 0.000 2.574 267 A HA 0.589 4.909 4.320 0.000 0.000 0.283 267 A C 1.260 178.831 177.584 -0.022 0.000 1.270 267 A CA 0.473 52.497 52.037 -0.022 0.000 0.945 267 A CB -0.615 18.375 19.000 -0.017 0.000 1.127 267 A HN 1.096 nan 8.150 nan 0.000 0.522 268 G N 0.612 109.402 108.800 -0.017 0.000 2.153 268 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 268 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 268 G C -0.028 174.902 174.900 0.050 0.000 0.994 268 G CA 0.329 45.431 45.100 0.002 0.000 0.698 268 G HN 0.940 nan 8.290 nan 0.000 0.521 269 E N 0.521 120.744 120.200 0.038 0.000 2.283 269 E HA 0.513 4.863 4.350 0.000 0.000 0.278 269 E C 0.242 176.889 176.600 0.078 0.000 1.027 269 E CA -1.050 55.392 56.400 0.068 0.000 0.843 269 E CB 1.913 31.636 29.700 0.038 0.000 1.062 269 E HN 0.398 nan 8.360 nan 0.000 0.401 270 L N 2.487 123.783 121.223 0.122 0.000 2.456 270 L HA 0.180 4.520 4.340 0.000 0.000 0.272 270 L C -0.413 176.486 176.870 0.048 0.000 1.189 270 L CA 0.621 55.488 54.840 0.046 0.000 0.846 270 L CB 0.264 42.357 42.059 0.057 0.000 1.111 270 L HN 0.549 nan 8.230 nan 0.000 0.475 271 K N 5.655 126.067 120.400 0.021 0.000 2.507 271 K HA 0.482 4.802 4.320 0.000 0.000 0.252 271 K C -1.009 175.614 176.600 0.039 0.000 0.943 271 K CA -0.500 55.817 56.287 0.050 0.000 0.808 271 K CB 1.552 34.079 32.500 0.046 0.000 1.142 271 K HN 0.529 nan 8.250 nan 0.000 0.426 272 I N 2.742 123.346 120.570 0.057 0.000 2.575 272 I HA 0.257 4.427 4.170 0.000 0.000 0.285 272 I C 0.384 176.570 176.117 0.116 0.000 1.085 272 I CA 0.193 61.492 61.300 -0.002 0.000 1.403 272 I CB 1.148 39.117 38.000 -0.052 0.000 1.409 272 I HN 0.716 nan 8.210 nan 0.000 0.557 273 A N 3.856 126.710 122.820 0.057 0.000 2.507 273 A HA 0.551 4.871 4.320 0.000 0.000 0.284 273 A C -0.611 177.052 177.584 0.132 0.000 1.281 273 A CA -0.441 51.702 52.037 0.176 0.000 0.744 273 A CB 0.955 20.020 19.000 0.108 0.000 1.332 273 A HN 0.690 nan 8.150 nan 0.000 0.454 274 D N -1.624 118.869 120.400 0.154 0.000 3.508 274 D HA -0.149 4.491 4.640 0.000 0.000 0.232 274 D C -0.734 175.499 176.300 -0.112 0.000 1.131 274 D CA 0.610 54.638 54.000 0.047 0.000 1.040 274 D CB -1.161 39.643 40.800 0.007 0.000 0.879 274 D HN 0.417 nan 8.370 nan 0.000 0.407 275 F N 0.607 120.512 119.950 -0.075 0.000 2.663 275 F HA 0.323 4.850 4.527 0.000 0.000 0.299 275 F C 2.262 177.889 175.800 -0.289 0.000 1.143 275 F CA 0.272 58.161 58.000 -0.186 0.000 1.387 275 F CB 0.228 39.189 39.000 -0.065 0.000 1.019 275 F HN 0.372 nan 8.300 nan 0.000 0.523 276 G N -0.114 108.497 108.800 -0.316 0.000 2.505 276 G HA2 -0.296 3.664 3.960 0.000 0.000 0.220 276 G HA3 -0.296 3.664 3.960 0.000 0.000 0.220 276 G C 0.988 175.455 174.900 -0.722 0.000 1.145 276 G CA 0.581 45.316 45.100 -0.608 0.000 0.761 276 G HN 0.572 nan 8.290 nan 0.000 0.571 277 W N 1.192 122.394 121.300 -0.163 0.000 3.223 277 W HA 0.561 5.221 4.660 0.000 0.000 0.389 277 W C 0.820 177.265 176.519 -0.123 0.000 1.118 277 W CA -0.898 56.372 57.345 -0.126 0.000 1.902 277 W CB 0.262 29.655 29.460 -0.113 0.000 1.094 277 W HN -0.064 nan 8.180 nan 0.000 0.666 278 S N 0.696 116.392 115.700 -0.007 0.000 2.614 278 S HA 0.464 4.934 4.470 0.000 0.000 0.265 278 S C -0.324 174.336 174.600 0.101 0.000 1.303 278 S CA -0.310 57.922 58.200 0.054 0.000 1.000 278 S CB 1.809 65.108 63.200 0.164 0.000 0.935 278 S HN -0.058 nan 8.310 nan 0.000 0.551 279 V N 1.032 121.024 119.914 0.131 0.000 3.120 279 V HA 0.322 4.442 4.120 0.000 0.000 0.303 279 V C -1.417 174.769 176.094 0.154 0.000 1.238 279 V CA -0.752 61.617 62.300 0.116 0.000 1.008 279 V CB 2.217 34.094 31.823 0.091 0.000 1.064 279 V HN 0.999 nan 8.190 nan 0.000 0.434 280 H N 4.961 124.043 119.070 0.021 0.000 2.690 280 H HA 0.675 5.231 4.556 0.000 0.000 0.289 280 H C -0.193 175.129 175.328 -0.010 0.000 1.089 280 H CA 0.016 56.066 56.048 0.004 0.000 1.299 280 H CB 1.421 31.176 29.762 -0.011 0.000 1.405 280 H HN 0.827 nan 8.280 nan 0.000 0.463 281 A N 7.092 129.811 122.820 -0.169 0.000 3.056 281 A HA 0.276 4.596 4.320 0.000 0.000 0.328 281 A C -1.956 175.470 177.584 -0.262 0.000 1.233 281 A CA -1.426 50.481 52.037 -0.216 0.000 0.965 281 A CB 0.230 19.154 19.000 -0.127 0.000 1.123 281 A HN 0.624 nan 8.150 nan 0.000 0.502 282 P HA -0.137 nan 4.420 nan 0.000 0.214 282 P C 1.318 178.530 177.300 -0.146 0.000 1.163 282 P CA 1.951 64.886 63.100 -0.273 0.000 0.883 282 P CB 0.417 31.928 31.700 -0.314 0.000 0.788 283 S N -1.988 113.628 115.700 -0.140 0.000 3.142 283 S HA 0.129 4.599 4.470 0.000 0.000 0.223 283 S C 0.885 175.430 174.600 -0.093 0.000 0.939 283 S CA -0.129 58.014 58.200 -0.095 0.000 0.826 283 S CB -0.620 62.534 63.200 -0.077 0.000 0.823 283 S HN 0.030 nan 8.310 nan 0.000 0.612 284 S N 2.209 117.849 115.700 -0.100 0.000 2.600 284 S HA 0.371 4.841 4.470 0.000 0.000 0.265 284 S C 0.259 174.785 174.600 -0.123 0.000 1.325 284 S CA -0.497 57.645 58.200 -0.098 0.000 1.002 284 S CB 0.529 63.674 63.200 -0.091 0.000 0.921 284 S HN 0.245 nan 8.310 nan 0.000 0.554 285 R N 0.403 120.827 120.500 -0.128 0.000 2.580 285 R HA 0.482 4.822 4.340 0.000 0.000 0.267 285 R C 0.241 176.397 176.300 -0.240 0.000 1.125 285 R CA -0.704 55.288 56.100 -0.179 0.000 1.188 285 R CB 0.393 30.607 30.300 -0.144 0.000 1.155 285 R HN 0.506 nan 8.270 nan 0.000 0.586 290 C N 1.883 121.009 119.300 -0.289 0.000 3.288 290 C HA 1.085 5.545 4.460 0.000 0.000 0.318 290 C C 0.485 175.192 174.990 -0.472 0.000 1.356 290 C CA -0.030 58.675 59.018 -0.521 0.000 1.359 290 C CB 1.014 28.431 27.740 -0.538 0.000 1.688 290 C HN 2.289 nan 8.230 nan 0.000 0.467 291 G N 0.977 109.356 108.800 -0.702 0.000 2.337 291 G HA2 0.392 4.352 3.960 0.000 0.000 0.197 291 G HA3 0.392 4.352 3.960 0.000 0.000 0.197 291 G C -0.782 174.003 174.900 -0.192 0.000 1.238 291 G CA -0.073 44.828 45.100 -0.332 0.000 1.119 291 G HN 1.436 nan 8.290 nan 0.000 0.514 292 T N 1.164 115.698 114.554 -0.034 0.000 2.855 292 T HA 0.505 4.855 4.350 0.000 0.000 0.281 292 T C 1.521 176.267 174.700 0.076 0.000 1.007 292 T CA 0.259 62.374 62.100 0.025 0.000 1.009 292 T CB 1.852 70.741 68.868 0.034 0.000 0.983 292 T HN 1.142 nan 8.240 nan 0.000 0.455 293 L N 2.430 123.670 121.223 0.028 0.000 1.976 293 L HA -0.193 4.147 4.340 0.000 0.000 0.223 293 L C 1.900 178.785 176.870 0.024 0.000 1.081 293 L CA 2.106 56.928 54.840 -0.031 0.000 0.784 293 L CB -0.515 41.392 42.059 -0.253 0.000 0.896 293 L HN 0.661 nan 8.230 nan 0.000 0.438 294 D N -1.942 118.498 120.400 0.067 0.000 2.351 294 D HA -0.183 4.457 4.640 0.000 0.000 0.216 294 D C 1.402 177.749 176.300 0.079 0.000 0.968 294 D CA 1.198 55.245 54.000 0.080 0.000 0.899 294 D CB 0.037 40.877 40.800 0.067 0.000 0.907 294 D HN 0.510 nan 8.370 nan 0.000 0.514 295 Y N 0.018 120.373 120.300 0.091 0.000 2.467 295 Y HA 0.239 4.789 4.550 0.000 0.000 0.250 295 Y C 0.854 176.894 175.900 0.233 0.000 1.155 295 Y CA -0.315 57.883 58.100 0.163 0.000 1.249 295 Y CB 0.250 38.764 38.460 0.090 0.000 1.146 295 Y HN -0.200 nan 8.280 nan 0.000 0.524 296 L N 4.422 125.774 121.223 0.215 0.000 2.499 296 L HA 0.074 4.414 4.340 0.000 0.000 0.273 296 L C -2.050 174.699 176.870 -0.201 0.000 1.195 296 L CA -1.578 53.275 54.840 0.021 0.000 0.882 296 L CB 0.158 42.209 42.059 -0.012 0.000 1.133 296 L HN -0.087 nan 8.230 nan 0.000 0.483 297 P HA 0.190 nan 4.420 nan 0.000 0.277 297 P C -2.381 174.356 177.300 -0.937 0.000 1.240 297 P CA -1.858 60.510 63.100 -1.220 0.000 0.798 297 P CB 0.849 32.090 31.700 -0.765 0.000 0.979 298 P HA -0.208 nan 4.420 nan 0.000 0.216 298 P C 1.603 178.599 177.300 -0.507 0.000 1.153 298 P CA 1.739 64.405 63.100 -0.722 0.000 0.858 298 P CB -0.212 30.990 31.700 -0.830 0.000 0.789 299 E N -0.500 119.388 120.200 -0.521 0.000 2.209 299 E HA -0.195 4.155 4.350 0.000 0.000 0.196 299 E C 1.871 178.319 176.600 -0.255 0.000 0.993 299 E CA 1.322 57.527 56.400 -0.325 0.000 0.819 299 E CB -1.117 28.434 29.700 -0.249 0.000 0.745 299 E HN 0.309 nan 8.360 nan 0.000 0.477 300 M N 0.313 119.717 119.600 -0.327 0.000 2.160 300 M HA 0.036 4.516 4.480 0.000 0.000 0.264 300 M C 2.466 178.618 176.300 -0.246 0.000 1.073 300 M CA 1.008 56.139 55.300 -0.281 0.000 1.142 300 M CB -0.073 32.311 32.600 -0.361 0.000 1.358 300 M HN 0.018 nan 8.290 nan 0.000 0.422 301 I N 0.080 120.482 120.570 -0.280 0.000 2.163 301 I HA -0.279 3.891 4.170 0.000 0.000 0.243 301 I C 1.490 177.446 176.117 -0.267 0.000 1.085 301 I CA 1.464 62.580 61.300 -0.307 0.000 1.347 301 I CB -0.411 37.416 38.000 -0.288 0.000 1.044 301 I HN 0.296 nan 8.210 nan 0.000 0.408 302 E N 0.771 120.846 120.200 -0.208 0.000 2.512 302 E HA 0.041 4.391 4.350 0.000 0.000 0.195 302 E C 1.222 177.751 176.600 -0.120 0.000 1.083 302 E CA 0.447 56.760 56.400 -0.146 0.000 0.873 302 E CB -0.046 29.594 29.700 -0.099 0.000 0.897 302 E HN 0.599 nan 8.360 nan 0.000 0.514 303 G N 1.826 110.549 108.800 -0.129 0.000 2.198 303 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 303 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 303 G C 0.173 175.033 174.900 -0.066 0.000 1.025 303 G CA 0.064 45.108 45.100 -0.093 0.000 0.769 303 G HN 0.070 nan 8.290 nan 0.000 0.507 304 R N -0.984 119.475 120.500 -0.068 0.000 2.691 304 R HA 0.660 5.000 4.340 0.000 0.000 0.259 304 R C 1.111 177.401 176.300 -0.017 0.000 1.048 304 R CA -0.822 55.249 56.100 -0.049 0.000 1.086 304 R CB 0.557 30.819 30.300 -0.062 0.000 1.166 304 R HN 0.326 nan 8.270 nan 0.000 0.526 305 M N 1.818 121.406 119.600 -0.021 0.000 2.228 305 M HA 0.171 4.651 4.480 0.000 0.000 0.326 305 M C 0.436 176.746 176.300 0.016 0.000 1.122 305 M CA 0.208 55.495 55.300 -0.022 0.000 1.161 305 M CB 0.675 33.237 32.600 -0.064 0.000 1.437 305 M HN 0.584 nan 8.290 nan 0.000 0.465 306 H N -0.433 118.589 119.070 -0.080 0.000 2.941 306 H HA 0.768 5.324 4.556 0.000 0.000 0.344 306 H C -1.907 173.381 175.328 -0.067 0.000 1.235 306 H CA -0.917 55.081 56.048 -0.085 0.000 1.149 306 H CB 1.511 31.213 29.762 -0.101 0.000 1.885 306 H HN 0.719 nan 8.280 nan 0.000 0.558 307 D N -1.692 118.727 120.400 0.030 0.000 3.009 307 D HA 0.054 4.694 4.640 0.000 0.000 0.318 307 D C 0.796 177.114 176.300 0.029 0.000 1.273 307 D CA -0.310 53.668 54.000 -0.037 0.000 1.001 307 D CB 0.214 40.980 40.800 -0.058 0.000 1.411 307 D HN 0.649 nan 8.370 nan 0.000 0.577 308 E N -0.403 119.751 120.200 -0.076 0.000 2.401 308 E HA -0.160 4.190 4.350 0.000 0.000 0.199 308 E C 1.025 177.634 176.600 0.014 0.000 1.023 308 E CA 0.532 56.825 56.400 -0.178 0.000 0.859 308 E CB -0.190 29.125 29.700 -0.641 0.000 0.780 308 E HN 0.117 nan 8.360 nan 0.000 0.523 309 K N 1.119 121.555 120.400 0.059 0.000 2.442 309 K HA -0.057 4.263 4.320 0.000 0.000 0.198 309 K C 2.256 178.942 176.600 0.143 0.000 1.042 309 K CA 1.057 57.414 56.287 0.117 0.000 0.958 309 K CB -0.066 32.482 32.500 0.080 0.000 0.766 309 K HN 0.367 nan 8.250 nan 0.000 0.474 310 V N -0.932 119.052 119.914 0.117 0.000 2.515 310 V HA -0.171 3.949 4.120 0.000 0.000 0.250 310 V C 1.470 177.686 176.094 0.204 0.000 1.058 310 V CA 1.708 64.067 62.300 0.097 0.000 1.064 310 V CB -0.345 31.471 31.823 -0.012 0.000 0.675 310 V HN 0.010 nan 8.190 nan 0.000 0.461 311 D N 0.539 121.077 120.400 0.229 0.000 2.219 311 D HA -0.047 4.593 4.640 0.000 0.000 0.205 311 D C 2.108 178.546 176.300 0.231 0.000 0.970 311 D CA 0.998 55.151 54.000 0.255 0.000 0.851 311 D CB -0.099 40.897 40.800 0.326 0.000 0.943 311 D HN 0.358 nan 8.370 nan 0.000 0.488 312 L N 0.084 121.450 121.223 0.239 0.000 2.156 312 L HA -0.106 4.234 4.340 0.000 0.000 0.208 312 L C 2.180 179.172 176.870 0.204 0.000 1.095 312 L CA 0.939 55.895 54.840 0.193 0.000 0.770 312 L CB -1.005 41.166 42.059 0.188 0.000 0.914 312 L HN 0.352 nan 8.230 nan 0.000 0.439 313 W N 0.447 121.770 121.300 0.038 0.000 2.407 313 W HA -0.153 4.507 4.660 0.000 0.000 0.305 313 W C 2.312 178.834 176.519 0.005 0.000 1.196 313 W CA 1.262 58.608 57.345 0.002 0.000 1.311 313 W CB -0.289 29.153 29.460 -0.030 0.000 1.135 313 W HN 0.064 nan 8.180 nan 0.000 0.514 314 S N 1.547 117.442 115.700 0.326 0.000 2.374 314 S HA -0.250 4.220 4.470 0.000 0.000 0.227 314 S C 1.771 176.425 174.600 0.089 0.000 1.037 314 S CA 1.775 60.133 58.200 0.263 0.000 1.024 314 S CB -0.721 62.674 63.200 0.326 0.000 0.861 314 S HN 0.259 nan 8.310 nan 0.000 0.456 315 L N 1.450 122.704 121.223 0.052 0.000 2.083 315 L HA -0.001 4.339 4.340 0.000 0.000 0.209 315 L C 2.252 179.061 176.870 -0.103 0.000 1.083 315 L CA 1.887 56.726 54.840 -0.002 0.000 0.752 315 L CB -1.171 40.910 42.059 0.037 0.000 0.899 315 L HN 0.328 nan 8.230 nan 0.000 0.433 316 G N -1.568 107.120 108.800 -0.185 0.000 2.402 316 G HA2 -0.171 3.789 3.960 0.000 0.000 0.216 316 G HA3 -0.171 3.789 3.960 0.000 0.000 0.216 316 G C 1.556 176.206 174.900 -0.418 0.000 1.162 316 G CA 0.884 45.809 45.100 -0.291 0.000 0.777 316 G HN 0.287 nan 8.290 nan 0.000 0.539 317 V N 0.713 120.280 119.914 -0.577 0.000 2.287 317 V HA -0.157 3.963 4.120 0.000 0.000 0.248 317 V C 2.718 178.521 176.094 -0.486 0.000 1.053 317 V CA 1.774 63.655 62.300 -0.698 0.000 1.027 317 V CB -0.453 30.821 31.823 -0.915 0.000 0.646 317 V HN 0.353 nan 8.190 nan 0.000 0.447 318 L N -0.217 120.846 121.223 -0.267 0.000 2.046 318 L HA -0.188 4.152 4.340 0.000 0.000 0.208 318 L C 2.465 178.991 176.870 -0.573 0.000 1.077 318 L CA 2.363 57.043 54.840 -0.267 0.000 0.747 318 L CB -0.779 41.170 42.059 -0.183 0.000 0.896 318 L HN 0.489 nan 8.230 nan 0.000 0.432 319 C N -1.333 117.776 119.300 -0.318 0.000 2.429 319 C HA -0.217 4.243 4.460 0.000 0.000 0.277 319 C C 2.747 177.714 174.990 -0.038 0.000 1.262 319 C CA 0.907 59.852 59.018 -0.122 0.000 1.733 319 C CB -1.075 26.649 27.740 -0.027 0.000 2.010 319 C HN 0.715 nan 8.230 nan 0.000 0.483 320 Y N 1.554 121.718 120.300 -0.228 0.000 2.145 320 Y HA -0.142 4.408 4.550 0.000 0.000 0.286 320 Y C 2.464 178.290 175.900 -0.124 0.000 1.145 320 Y CA 2.438 60.420 58.100 -0.197 0.000 1.148 320 Y CB -0.715 37.498 38.460 -0.411 0.000 0.981 320 Y HN 0.456 nan 8.280 nan 0.000 0.507 321 E N -0.762 119.474 120.200 0.060 0.000 2.110 321 E HA -0.195 4.155 4.350 0.000 0.000 0.193 321 E C 1.967 178.644 176.600 0.128 0.000 0.988 321 E CA 1.209 57.653 56.400 0.072 0.000 0.804 321 E CB -0.263 29.476 29.700 0.065 0.000 0.745 321 E HN 0.443 nan 8.360 nan 0.000 0.458 322 F N 0.519 120.484 119.950 0.025 0.000 2.171 322 F HA -0.127 4.400 4.527 0.000 0.000 0.300 322 F C 2.130 177.933 175.800 0.004 0.000 1.090 322 F CA 0.880 58.890 58.000 0.016 0.000 1.293 322 F CB -0.633 38.560 39.000 0.322 0.000 1.013 322 F HN 0.081 nan 8.300 nan 0.000 0.486 323 L N -1.394 119.971 121.223 0.237 0.000 2.209 323 L HA -0.059 4.281 4.340 0.000 0.000 0.207 323 L C 2.030 179.003 176.870 0.171 0.000 1.094 323 L CA 0.435 55.392 54.840 0.195 0.000 0.790 323 L CB -0.335 41.803 42.059 0.131 0.000 0.932 323 L HN -0.113 nan 8.230 nan 0.000 0.447 324 V N -1.103 118.793 119.914 -0.030 0.000 2.949 324 V HA 0.265 4.385 4.120 0.000 0.000 0.245 324 V C 1.601 177.719 176.094 0.041 0.000 1.086 324 V CA 1.026 63.322 62.300 -0.008 0.000 1.097 324 V CB 0.199 31.766 31.823 -0.428 0.000 0.762 324 V HN 0.591 nan 8.190 nan 0.000 0.470 325 G N 1.355 110.152 108.800 -0.006 0.000 2.176 325 G HA2 -0.213 3.747 3.960 0.000 0.000 0.232 325 G HA3 -0.213 3.747 3.960 0.000 0.000 0.232 325 G C 0.123 175.030 174.900 0.012 0.000 0.986 325 G CA 0.286 45.370 45.100 -0.027 0.000 0.643 325 G HN 0.764 nan 8.290 nan 0.000 0.522 326 K N -0.673 119.759 120.400 0.055 0.000 2.578 326 K HA 0.615 4.935 4.320 0.000 0.000 0.269 326 K C -3.373 173.291 176.600 0.107 0.000 0.941 326 K CA -1.931 54.398 56.287 0.071 0.000 0.847 326 K CB 2.796 35.328 32.500 0.052 0.000 1.397 326 K HN 0.010 nan 8.250 nan 0.000 0.422 327 P HA 0.023 nan 4.420 nan 0.000 0.269 327 P C -1.888 175.176 177.300 -0.393 0.000 1.209 327 P CA -0.893 62.092 63.100 -0.190 0.000 0.776 327 P CB 0.503 32.089 31.700 -0.191 0.000 0.876 328 P HA -0.065 nan 4.420 nan 0.000 0.223 328 P C 0.470 177.066 177.300 -1.173 0.000 1.151 328 P CA 1.346 63.514 63.100 -1.553 0.000 0.787 328 P CB -0.096 29.989 31.700 -2.693 0.000 0.788 329 F N -0.199 119.537 119.950 -0.358 0.000 2.647 329 F HA 0.321 4.848 4.527 0.000 0.000 0.300 329 F C 1.003 176.713 175.800 -0.150 0.000 1.106 329 F CA -1.172 56.710 58.000 -0.196 0.000 1.313 329 F CB -0.538 38.375 39.000 -0.144 0.000 1.007 329 F HN -0.131 nan 8.300 nan 0.000 0.536 330 E N 1.981 122.134 120.200 -0.077 0.000 2.480 330 E HA 0.390 4.740 4.350 0.000 0.000 0.258 330 E C -0.213 176.363 176.600 -0.041 0.000 0.984 330 E CA -0.044 56.322 56.400 -0.057 0.000 0.930 330 E CB 0.542 30.208 29.700 -0.058 0.000 0.936 330 E HN 0.325 nan 8.360 nan 0.000 0.466 331 A N 4.298 127.086 122.820 -0.054 0.000 2.532 331 A HA 0.325 4.645 4.320 0.000 0.000 0.290 331 A C 0.172 177.722 177.584 -0.056 0.000 1.143 331 A CA -0.791 51.219 52.037 -0.044 0.000 0.728 331 A CB 1.252 20.231 19.000 -0.036 0.000 1.317 331 A HN 0.748 nan 8.150 nan 0.000 0.414 332 N N 0.214 118.894 118.700 -0.033 0.000 2.512 332 N HA -0.004 4.736 4.740 0.000 0.000 0.183 332 N C 0.417 175.914 175.510 -0.021 0.000 1.073 332 N CA 1.549 54.584 53.050 -0.024 0.000 0.911 332 N CB 0.050 38.532 38.487 -0.008 0.000 0.964 332 N HN 0.896 nan 8.380 nan 0.000 0.447 333 T N -4.384 110.149 114.554 -0.034 0.000 2.864 333 T HA 0.309 4.659 4.350 0.000 0.000 0.299 333 T C 0.661 175.319 174.700 -0.069 0.000 1.166 333 T CA -0.732 61.368 62.100 -0.000 0.000 1.007 333 T CB 0.842 69.730 68.868 0.033 0.000 1.219 333 T HN -0.147 nan 8.240 nan 0.000 0.506 334 Y N 0.449 120.649 120.300 -0.167 0.000 2.145 334 Y HA -0.065 4.485 4.550 0.000 0.000 0.286 334 Y C 3.070 178.699 175.900 -0.452 0.000 1.145 334 Y CA 2.048 59.931 58.100 -0.362 0.000 1.148 334 Y CB -0.252 38.034 38.460 -0.289 0.000 0.981 334 Y HN 0.765 nan 8.280 nan 0.000 0.507 335 Q N -0.187 119.632 119.800 0.032 0.000 2.084 335 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 335 Q C 2.157 178.193 176.000 0.060 0.000 0.978 335 Q CA 1.863 57.740 55.803 0.124 0.000 0.844 335 Q CB -0.063 28.748 28.738 0.122 0.000 0.898 335 Q HN 0.352 nan 8.270 nan 0.000 0.426 336 E N -0.657 119.546 120.200 0.005 0.000 2.106 336 E HA -0.134 4.216 4.350 0.000 0.000 0.192 336 E C 1.680 178.273 176.600 -0.011 0.000 0.984 336 E CA 1.876 58.279 56.400 0.006 0.000 0.806 336 E CB -0.226 29.473 29.700 -0.001 0.000 0.750 336 E HN 0.278 nan 8.360 nan 0.000 0.458 337 T N -0.315 114.179 114.554 -0.100 0.000 2.777 337 T HA -0.120 4.230 4.350 0.000 0.000 0.266 337 T C 1.437 176.115 174.700 -0.037 0.000 1.040 337 T CA 1.431 63.469 62.100 -0.103 0.000 1.141 337 T CB -0.559 68.165 68.868 -0.241 0.000 0.868 337 T HN 0.322 nan 8.240 nan 0.000 0.444 338 Y N 1.388 121.672 120.300 -0.027 0.000 2.151 338 Y HA -0.203 4.347 4.550 0.000 0.000 0.284 338 Y C 2.733 178.595 175.900 -0.062 0.000 1.166 338 Y CA 1.081 59.150 58.100 -0.052 0.000 1.163 338 Y CB -0.110 38.338 38.460 -0.019 0.000 0.974 338 Y HN 0.120 nan 8.280 nan 0.000 0.511 339 K N 0.863 121.349 120.400 0.143 0.000 2.026 339 K HA -0.210 4.110 4.320 0.000 0.000 0.208 339 K C 2.110 178.737 176.600 0.044 0.000 1.048 339 K CA 1.504 57.834 56.287 0.073 0.000 0.929 339 K CB -0.132 32.406 32.500 0.063 0.000 0.713 339 K HN 0.219 nan 8.250 nan 0.000 0.439 340 R N 0.233 120.768 120.500 0.057 0.000 2.115 340 R HA -0.034 4.306 4.340 0.000 0.000 0.230 340 R C 2.344 178.611 176.300 -0.054 0.000 1.111 340 R CA 1.371 57.534 56.100 0.106 0.000 0.976 340 R CB -0.199 30.239 30.300 0.230 0.000 0.870 340 R HN 0.275 nan 8.270 nan 0.000 0.445 341 I N -0.422 119.978 120.570 -0.284 0.000 2.233 341 I HA -0.255 3.915 4.170 0.000 0.000 0.243 341 I C 2.462 178.413 176.117 -0.277 0.000 1.093 341 I CA 1.043 61.959 61.300 -0.640 0.000 1.380 341 I CB -0.266 37.477 38.000 -0.429 0.000 1.067 341 I HN 0.120 nan 8.210 nan 0.000 0.413 342 S N 0.582 116.207 115.700 -0.125 0.000 2.383 342 S HA -0.159 4.311 4.470 0.000 0.000 0.229 342 S C 2.084 176.713 174.600 0.048 0.000 1.030 342 S CA 1.480 59.665 58.200 -0.025 0.000 1.002 342 S CB -0.160 63.028 63.200 -0.019 0.000 0.829 342 S HN 0.342 nan 8.310 nan 0.000 0.467 343 R N -0.256 120.259 120.500 0.026 0.000 2.246 343 R HA 0.217 4.557 4.340 0.000 0.000 0.199 343 R C 0.317 176.690 176.300 0.122 0.000 0.984 343 R CA 0.525 56.650 56.100 0.042 0.000 1.015 343 R CB 0.192 30.517 30.300 0.042 0.000 0.930 343 R HN 0.220 nan 8.270 nan 0.000 0.475 344 V N 2.286 122.299 119.914 0.165 0.000 6.216 344 V HA -0.218 3.902 4.120 0.000 0.000 0.313 344 V C -0.329 176.056 176.094 0.486 0.000 0.538 344 V CA 1.122 63.648 62.300 0.377 0.000 0.645 344 V CB -1.684 30.389 31.823 0.416 0.000 0.287 344 V HN 0.448 nan 8.190 nan 0.000 0.833 345 E N 1.983 122.483 120.200 0.501 0.000 2.014 345 E HA 0.644 4.994 4.350 0.000 0.000 0.275 345 E C -0.305 176.482 176.600 0.312 0.000 0.997 345 E CA -0.581 56.000 56.400 0.301 0.000 0.804 345 E CB 0.714 30.521 29.700 0.178 0.000 1.090 345 E HN 0.649 nan 8.360 nan 0.000 0.401 346 F N 0.595 120.469 119.950 -0.127 0.000 2.741 346 F HA 0.620 5.147 4.527 0.000 0.000 0.311 346 F C -1.208 174.363 175.800 -0.381 0.000 1.149 346 F CA -0.847 56.913 58.000 -0.400 0.000 0.930 346 F CB 1.217 39.687 39.000 -0.884 0.000 1.312 346 F HN 0.136 nan 8.300 nan 0.000 0.450 347 T N -1.229 113.064 114.554 -0.435 0.000 2.865 347 T HA 0.756 5.106 4.350 0.000 0.000 0.294 347 T C -1.427 173.113 174.700 -0.267 0.000 1.119 347 T CA -0.807 61.027 62.100 -0.444 0.000 1.007 347 T CB 1.960 70.712 68.868 -0.195 0.000 1.225 347 T HN 0.559 nan 8.240 nan 0.000 0.515 348 F N 0.865 120.804 119.950 -0.019 0.000 2.492 348 F HA 0.647 5.174 4.527 0.000 0.000 0.327 348 F C -2.113 173.578 175.800 -0.182 0.000 1.079 348 F CA -2.174 55.800 58.000 -0.043 0.000 0.967 348 F CB 0.921 39.855 39.000 -0.111 0.000 1.169 348 F HN 0.395 nan 8.300 nan 0.000 0.472 349 P HA 0.152 nan 4.420 nan 0.000 0.274 349 P C -0.115 176.984 177.300 -0.336 0.000 1.256 349 P CA -0.225 62.703 63.100 -0.286 0.000 0.795 349 P CB 0.729 32.090 31.700 -0.566 0.000 1.038 350 D N -0.608 119.674 120.400 -0.197 0.000 2.312 350 D HA -0.073 4.567 4.640 0.000 0.000 0.211 350 D C 1.356 177.596 176.300 -0.101 0.000 0.964 350 D CA 1.014 54.949 54.000 -0.108 0.000 0.877 350 D CB -0.564 40.236 40.800 0.000 0.000 0.924 350 D HN 0.466 nan 8.370 nan 0.000 0.515 351 F N -0.606 119.342 119.950 -0.004 0.000 2.780 351 F HA 0.171 4.698 4.527 0.000 0.000 0.299 351 F C 0.620 176.407 175.800 -0.022 0.000 1.146 351 F CA -0.361 57.634 58.000 -0.008 0.000 1.428 351 F CB -0.648 38.351 39.000 -0.002 0.000 1.115 351 F HN -0.343 nan 8.300 nan 0.000 0.583 352 V N 3.298 122.985 119.914 -0.379 0.000 2.439 352 V HA 0.098 4.218 4.120 0.000 0.000 0.271 352 V C 0.978 176.943 176.094 -0.216 0.000 1.040 352 V CA -0.272 61.875 62.300 -0.255 0.000 1.002 352 V CB 0.034 31.636 31.823 -0.370 0.000 1.000 352 V HN 0.520 nan 8.190 nan 0.000 0.477 353 T N 1.228 115.715 114.554 -0.113 0.000 2.748 353 T HA 0.063 4.413 4.350 0.000 0.000 0.304 353 T C 1.200 175.761 174.700 -0.232 0.000 1.041 353 T CA 0.276 62.318 62.100 -0.096 0.000 1.033 353 T CB 0.788 69.688 68.868 0.053 0.000 0.995 353 T HN 0.789 nan 8.240 nan 0.000 0.536 354 E N 0.863 120.973 120.200 -0.150 0.000 2.118 354 E HA -0.122 4.228 4.350 0.000 0.000 0.195 354 E C 2.184 178.670 176.600 -0.190 0.000 0.992 354 E CA 1.393 57.691 56.400 -0.169 0.000 0.804 354 E CB -0.965 28.692 29.700 -0.071 0.000 0.741 354 E HN 0.902 nan 8.360 nan 0.000 0.458 355 G N 0.557 109.282 108.800 -0.124 0.000 2.402 355 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 355 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 355 G C 1.662 176.196 174.900 -0.610 0.000 1.162 355 G CA 0.805 45.848 45.100 -0.094 0.000 0.777 355 G HN 0.409 nan 8.290 nan 0.000 0.539 356 A N 0.910 123.078 122.820 -1.087 0.000 1.933 356 A HA 0.005 4.325 4.320 0.000 0.000 0.218 356 A C 2.435 179.564 177.584 -0.757 0.000 1.175 356 A CA 1.542 52.755 52.037 -1.374 0.000 0.628 356 A CB -0.349 17.963 19.000 -1.147 0.000 0.814 356 A HN 0.357 nan 8.150 nan 0.000 0.444 357 R N -0.680 119.397 120.500 -0.704 0.000 2.092 357 R HA -0.138 4.202 4.340 0.000 0.000 0.231 357 R C 1.955 178.068 176.300 -0.310 0.000 1.119 357 R CA 1.530 57.161 56.100 -0.782 0.000 0.970 357 R CB -0.416 29.279 30.300 -1.008 0.000 0.864 357 R HN 0.696 nan 8.270 nan 0.000 0.440 358 D N 0.512 120.770 120.400 -0.236 0.000 2.117 358 D HA -0.162 4.478 4.640 0.000 0.000 0.197 358 D C 1.787 178.058 176.300 -0.048 0.000 0.987 358 D CA 0.697 54.667 54.000 -0.048 0.000 0.829 358 D CB 0.114 40.966 40.800 0.088 0.000 0.961 358 D HN 0.032 nan 8.370 nan 0.000 0.460 359 L N 0.235 121.291 121.223 -0.277 0.000 2.005 359 L HA 0.020 4.360 4.340 0.000 0.000 0.207 359 L C 2.111 178.895 176.870 -0.143 0.000 1.072 359 L CA 1.505 56.140 54.840 -0.342 0.000 0.744 359 L CB -0.526 41.145 42.059 -0.646 0.000 0.895 359 L HN 0.173 nan 8.230 nan 0.000 0.433 360 I N -0.926 119.567 120.570 -0.129 0.000 2.286 360 I HA -0.278 3.892 4.170 0.000 0.000 0.248 360 I C 2.350 178.517 176.117 0.083 0.000 1.115 360 I CA 1.293 62.581 61.300 -0.020 0.000 1.392 360 I CB -0.398 37.670 38.000 0.114 0.000 1.065 360 I HN 0.213 nan 8.210 nan 0.000 0.418 361 S N 0.264 116.089 115.700 0.209 0.000 2.402 361 S HA -0.109 4.361 4.470 0.000 0.000 0.229 361 S C 2.051 176.746 174.600 0.160 0.000 1.021 361 S CA 1.100 59.460 58.200 0.267 0.000 0.974 361 S CB -0.181 63.172 63.200 0.254 0.000 0.800 361 S HN 0.394 nan 8.310 nan 0.000 0.484 362 R N 0.522 121.085 120.500 0.106 0.000 2.093 362 R HA 0.152 4.492 4.340 0.000 0.000 0.224 362 R C 2.055 178.414 176.300 0.099 0.000 1.101 362 R CA 0.776 56.941 56.100 0.108 0.000 0.979 362 R CB -0.349 30.018 30.300 0.112 0.000 0.877 362 R HN 0.339 nan 8.270 nan 0.000 0.441 363 L N 0.664 121.918 121.223 0.052 0.000 2.217 363 L HA -0.056 4.284 4.340 0.000 0.000 0.211 363 L C 1.293 178.183 176.870 0.033 0.000 1.107 363 L CA 0.753 55.615 54.840 0.037 0.000 0.783 363 L CB -0.029 42.010 42.059 -0.033 0.000 0.919 363 L HN 0.145 nan 8.230 nan 0.000 0.442 364 L N 0.706 121.910 121.223 -0.031 0.000 3.035 364 L HA 0.146 4.486 4.340 0.000 0.000 0.232 364 L C 0.018 177.052 176.870 0.274 0.000 1.341 364 L CA -0.178 54.608 54.840 -0.090 0.000 1.177 364 L CB -0.300 41.527 42.059 -0.385 0.000 1.555 364 L HN 0.023 nan 8.230 nan 0.000 0.473 365 K N -0.074 120.516 120.400 0.316 0.000 2.205 365 K HA 0.088 4.408 4.320 0.000 0.000 0.279 365 K C 1.026 177.824 176.600 0.330 0.000 1.027 365 K CA -0.343 56.120 56.287 0.294 0.000 0.932 365 K CB 1.351 33.972 32.500 0.202 0.000 1.032 365 K HN 0.153 nan 8.250 nan 0.000 0.466 366 H N 2.163 121.355 119.070 0.203 0.000 2.387 366 H HA -0.122 4.434 4.556 0.000 0.000 0.299 366 H C -0.066 175.274 175.328 0.021 0.000 1.090 366 H CA 1.227 57.324 56.048 0.082 0.000 1.332 366 H CB 0.576 30.365 29.762 0.045 0.000 1.386 366 H HN 0.448 nan 8.280 nan 0.000 0.516 367 N N 1.191 119.970 118.700 0.132 0.000 2.406 367 N HA 0.019 4.759 4.740 0.000 0.000 0.251 367 N C -1.924 173.608 175.510 0.036 0.000 1.069 367 N CA -1.571 51.520 53.050 0.070 0.000 0.947 367 N CB 1.508 40.063 38.487 0.114 0.000 1.111 367 N HN 0.108 nan 8.380 nan 0.000 0.497 368 P HA -0.101 nan 4.420 nan 0.000 0.216 368 P C 1.064 178.392 177.300 0.047 0.000 1.150 368 P CA 1.200 64.307 63.100 0.011 0.000 0.843 368 P CB 0.348 32.032 31.700 -0.025 0.000 0.787 369 S N -0.648 115.076 115.700 0.040 0.000 2.399 369 S HA -0.195 4.275 4.470 0.000 0.000 0.231 369 S C 1.833 176.471 174.600 0.063 0.000 1.022 369 S CA 1.179 59.407 58.200 0.047 0.000 0.983 369 S CB -0.773 62.449 63.200 0.038 0.000 0.803 369 S HN 0.357 nan 8.310 nan 0.000 0.480 370 Q N 0.224 120.068 119.800 0.074 0.000 2.435 370 Q HA 0.123 4.463 4.340 0.000 0.000 0.207 370 Q C 0.341 176.401 176.000 0.099 0.000 0.956 370 Q CA 0.313 56.167 55.803 0.085 0.000 0.917 370 Q CB 0.192 28.985 28.738 0.093 0.000 0.997 370 Q HN 0.392 nan 8.270 nan 0.000 0.497 371 R N 1.831 122.396 120.500 0.108 0.000 2.539 371 R HA 0.160 4.500 4.340 0.000 0.000 0.275 371 R C -2.235 174.132 176.300 0.112 0.000 1.077 371 R CA -1.700 54.474 56.100 0.123 0.000 1.097 371 R CB 0.044 30.431 30.300 0.146 0.000 1.018 371 R HN 0.013 nan 8.270 nan 0.000 0.483 372 P HA -0.040 nan 4.420 nan 0.000 0.270 372 P C -0.457 176.911 177.300 0.113 0.000 1.223 372 P CA 0.050 63.217 63.100 0.112 0.000 0.785 372 P CB 0.608 32.382 31.700 0.124 0.000 0.923 373 M N 1.226 120.890 119.600 0.106 0.000 2.227 373 M HA 0.157 4.637 4.480 0.000 0.000 0.316 373 M C 1.850 178.214 176.300 0.106 0.000 1.144 373 M CA -0.496 54.869 55.300 0.109 0.000 1.121 373 M CB -0.192 32.466 32.600 0.096 0.000 1.440 373 M HN 0.286 nan 8.290 nan 0.000 0.473 374 L N 1.356 122.637 121.223 0.096 0.000 2.141 374 L HA -0.229 4.111 4.340 0.000 0.000 0.209 374 L C 2.943 179.863 176.870 0.082 0.000 1.094 374 L CA 1.571 56.455 54.840 0.073 0.000 0.763 374 L CB -0.794 41.275 42.059 0.017 0.000 0.908 374 L HN 0.901 nan 8.230 nan 0.000 0.437 375 R N 0.514 121.063 120.500 0.082 0.000 2.152 375 R HA -0.157 4.183 4.340 0.000 0.000 0.232 375 R C 1.868 178.221 176.300 0.088 0.000 1.117 375 R CA 1.727 57.876 56.100 0.081 0.000 0.981 375 R CB -1.204 29.141 30.300 0.074 0.000 0.870 375 R HN 0.561 nan 8.270 nan 0.000 0.451 376 E N 0.056 120.314 120.200 0.097 0.000 2.112 376 E HA -0.042 4.308 4.350 0.000 0.000 0.190 376 E C 2.117 178.807 176.600 0.151 0.000 0.979 376 E CA 0.939 57.404 56.400 0.109 0.000 0.814 376 E CB -0.026 29.739 29.700 0.109 0.000 0.762 376 E HN 0.308 nan 8.360 nan 0.000 0.460 377 V N 1.510 121.516 119.914 0.153 0.000 2.295 377 V HA -0.235 3.885 4.120 0.000 0.000 0.246 377 V C 2.169 178.378 176.094 0.192 0.000 1.049 377 V CA 1.260 63.671 62.300 0.184 0.000 1.024 377 V CB -0.335 31.571 31.823 0.138 0.000 0.648 377 V HN 0.244 nan 8.190 nan 0.000 0.447 378 L N 0.048 121.355 121.223 0.139 0.000 2.187 378 L HA -0.161 4.179 4.340 0.000 0.000 0.213 378 L C 2.196 179.135 176.870 0.115 0.000 1.100 378 L CA 1.742 56.653 54.840 0.119 0.000 0.765 378 L CB -1.093 41.022 42.059 0.093 0.000 0.904 378 L HN 0.503 nan 8.230 nan 0.000 0.437 379 E N -2.570 117.702 120.200 0.119 0.000 2.481 379 E HA -0.008 4.342 4.350 0.000 0.000 0.198 379 E C 0.384 177.043 176.600 0.100 0.000 1.027 379 E CA -0.261 56.193 56.400 0.089 0.000 0.900 379 E CB 0.104 29.840 29.700 0.061 0.000 0.993 379 E HN 0.353 nan 8.360 nan 0.000 0.482 380 H N 1.966 121.095 119.070 0.099 0.000 3.034 380 H HA -0.011 4.545 4.556 0.000 0.000 0.324 380 H C -1.759 173.648 175.328 0.132 0.000 1.015 380 H CA -1.273 54.850 56.048 0.125 0.000 1.429 380 H CB 1.181 31.044 29.762 0.168 0.000 1.429 380 H HN -0.126 nan 8.280 nan 0.000 0.585 381 P HA -0.201 nan 4.420 nan 0.000 0.216 381 P C 1.411 178.875 177.300 0.275 0.000 1.154 381 P CA 1.630 64.768 63.100 0.063 0.000 0.865 381 P CB -0.191 31.486 31.700 -0.039 0.000 0.789 382 W N -0.089 121.438 121.300 0.379 0.000 2.381 382 W HA -0.134 4.526 4.660 0.000 0.000 0.301 382 W C 1.888 178.495 176.519 0.146 0.000 1.205 382 W CA 1.183 58.663 57.345 0.226 0.000 1.285 382 W CB -0.594 28.964 29.460 0.163 0.000 1.133 382 W HN -0.228 nan 8.180 nan 0.000 0.521 383 I N 0.762 121.510 120.570 0.297 0.000 2.142 383 I HA -0.281 3.889 4.170 0.000 0.000 0.240 383 I C 2.595 178.674 176.117 -0.063 0.000 1.078 383 I CA 2.346 63.668 61.300 0.037 0.000 1.343 383 I CB -1.966 36.152 38.000 0.196 0.000 1.046 383 I HN 0.158 nan 8.210 nan 0.000 0.405 384 T N -0.476 114.091 114.554 0.021 0.000 2.915 384 T HA -0.024 4.326 4.350 0.000 0.000 0.269 384 T C 1.922 176.583 174.700 -0.063 0.000 1.071 384 T CA 1.081 63.172 62.100 -0.015 0.000 1.132 384 T CB -0.386 68.491 68.868 0.015 0.000 0.878 384 T HN 0.285 nan 8.240 nan 0.000 0.479 385 A N 1.907 124.676 122.820 -0.084 0.000 2.016 385 A HA 0.099 4.419 4.320 0.000 0.000 0.217 385 A C 2.242 179.712 177.584 -0.190 0.000 1.162 385 A CA 0.937 52.910 52.037 -0.107 0.000 0.662 385 A CB -0.232 18.727 19.000 -0.069 0.000 0.812 385 A HN 0.559 nan 8.150 nan 0.000 0.450 386 N N -1.003 117.504 118.700 -0.323 0.000 2.181 386 N HA 0.075 4.815 4.740 0.000 0.000 0.207 386 N C 0.129 175.452 175.510 -0.311 0.000 1.182 386 N CA 0.197 53.020 53.050 -0.380 0.000 0.893 386 N CB 0.528 38.606 38.487 -0.682 0.000 1.032 386 N HN 0.272 nan 8.380 nan 0.000 0.513 387 S N 0.164 115.715 115.700 -0.248 0.000 2.565 387 S HA 0.675 5.145 4.470 0.000 0.000 0.274 387 S C 0.156 174.680 174.600 -0.127 0.000 1.309 387 S CA 0.072 58.167 58.200 -0.175 0.000 1.043 387 S CB 0.639 63.772 63.200 -0.112 0.000 0.939 387 S HN 0.513 nan 8.310 nan 0.000 0.504 388 S N 0.000 115.629 115.700 -0.118 0.000 2.498 388 S HA 0.000 4.470 4.470 0.000 0.000 0.327 388 S CA 0.000 nan 58.200 nan 0.000 1.107 388 S CB 0.000 nan 63.200 nan 0.000 0.593 388 S HN 0.000 nan 8.310 nan 0.000 0.517