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 3hs3_1_A DATA FIRST_RESID 57 DATA SEQUENCE KKSKMIGIII PDLNNRFYAQ IIDGIQEVIQ KEGYTALISF STNSDVKKYQ DATA SEQUENCE NAIINFENNN VDGIITSAFT IPPNFHLNTP LVMYDSANIN DDIVRIVSNN DATA SEQUENCE TKGGKESIKL LSKKIEKVLI QHWPLSLPTI RERIEAMTAE ASKLKIDYLL DATA SEQUENCE EETPENNPYI SAQSALNKSN QFDAIITVND LYAAEIIKEA KRRNLKIPDD DATA SEQUENCE FQLVGYDNNI LCGYTSPTIS TIDQNPKLIG QTAAHRLLDL MSGNNSTRNS DATA SEQUENCE IIDVLPIKRD STEG 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 57 K HA 0.000 nan 4.320 nan 0.000 0.191 57 K C 0.000 176.610 176.600 0.016 0.000 0.988 57 K CA 0.000 56.294 56.287 0.012 0.000 0.838 57 K CB 0.000 32.506 32.500 0.010 0.000 1.064 58 K N 1.807 122.216 120.400 0.015 0.000 2.249 58 K HA 0.260 4.580 4.320 -0.000 0.000 0.280 58 K C 0.356 176.964 176.600 0.013 0.000 1.033 58 K CA 0.366 56.667 56.287 0.024 0.000 0.946 58 K CB 1.717 34.230 32.500 0.022 0.000 1.005 58 K HN 0.299 nan 8.250 nan 0.000 0.469 59 S N 1.890 117.608 115.700 0.030 0.000 2.502 59 S HA 0.037 4.507 4.470 -0.000 0.000 0.215 59 S C 0.126 174.733 174.600 0.012 0.000 1.009 59 S CA -0.414 57.798 58.200 0.020 0.000 0.908 59 S CB -0.161 63.056 63.200 0.030 0.000 0.801 59 S HN 0.711 nan 8.310 nan 0.000 0.505 60 K N 0.355 120.775 120.400 0.034 0.000 3.129 60 K HA -0.100 4.220 4.320 -0.000 0.000 0.273 60 K C -0.642 176.052 176.600 0.156 0.000 1.123 60 K CA 0.901 57.167 56.287 -0.036 0.000 0.800 60 K CB -2.383 29.976 32.500 -0.234 0.000 1.238 60 K HN 0.594 nan 8.250 nan 0.000 0.492 61 M N 0.463 120.168 119.600 0.176 0.000 2.456 61 M HA 0.477 4.956 4.480 -0.000 0.000 0.324 61 M C -0.195 176.124 176.300 0.032 0.000 1.124 61 M CA -0.868 54.488 55.300 0.095 0.000 0.959 61 M CB 1.902 34.514 32.600 0.020 0.000 1.692 61 M HN -0.167 nan 8.290 nan 0.000 0.444 62 I N 1.870 122.399 120.570 -0.068 0.000 2.418 62 I HA 0.393 4.563 4.170 -0.000 0.000 0.287 62 I C 0.424 176.330 176.117 -0.351 0.000 1.008 62 I CA -0.439 60.737 61.300 -0.207 0.000 1.104 62 I CB 1.373 39.235 38.000 -0.230 0.000 1.264 62 I HN 0.763 nan 8.210 nan 0.000 0.438 63 G N 7.183 115.625 108.800 -0.597 0.000 2.390 63 G HA2 0.630 4.589 3.960 -0.000 0.000 0.270 63 G HA3 0.630 4.589 3.960 -0.000 0.000 0.270 63 G C -0.451 174.018 174.900 -0.718 0.000 1.211 63 G CA -0.245 44.071 45.100 -1.306 0.000 0.842 63 G HN 0.512 nan 8.290 nan 0.000 0.519 64 I N 1.863 122.180 120.570 -0.422 0.000 2.533 64 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 64 I C -0.538 175.676 176.117 0.163 0.000 1.056 64 I CA -0.676 60.600 61.300 -0.040 0.000 1.057 64 I CB 2.428 40.387 38.000 -0.068 0.000 1.240 64 I HN 0.223 nan 8.210 nan 0.000 0.423 65 I N 6.640 127.363 120.570 0.255 0.000 2.378 65 I HA 0.497 4.667 4.170 -0.000 0.000 0.291 65 I C -0.621 175.593 176.117 0.161 0.000 0.992 65 I CA -0.593 60.823 61.300 0.194 0.000 1.154 65 I CB 2.201 40.379 38.000 0.297 0.000 1.315 65 I HN 0.457 nan 8.210 nan 0.000 0.448 66 I N 8.274 128.837 120.570 -0.012 0.000 2.466 66 I HA 0.432 4.602 4.170 -0.000 0.000 0.289 66 I C -1.928 174.141 176.117 -0.080 0.000 1.026 66 I CA -2.177 59.128 61.300 0.008 0.000 1.078 66 I CB 2.904 40.907 38.000 0.004 0.000 1.249 66 I HN 0.347 nan 8.210 nan 0.000 0.429 67 P HA -0.008 nan 4.420 nan 0.000 0.216 67 P C -0.125 177.065 177.300 -0.183 0.000 1.156 67 P CA 0.935 63.897 63.100 -0.231 0.000 0.855 67 P CB 0.351 31.895 31.700 -0.259 0.000 0.786 68 D N -0.053 120.160 120.400 -0.312 0.000 2.438 68 D HA 0.103 4.743 4.640 -0.000 0.000 0.257 68 D C 0.950 177.359 176.300 0.181 0.000 1.148 68 D CA -0.559 53.450 54.000 0.016 0.000 0.902 68 D CB 1.011 41.912 40.800 0.169 0.000 1.062 68 D HN -0.248 nan 8.370 nan 0.000 0.518 69 L N 4.521 125.853 121.223 0.182 0.000 2.127 69 L HA -0.066 4.274 4.340 -0.000 0.000 0.211 69 L C 1.208 178.189 176.870 0.185 0.000 1.089 69 L CA 1.741 56.714 54.840 0.222 0.000 0.757 69 L CB -0.357 41.793 42.059 0.152 0.000 0.899 69 L HN 0.314 nan 8.230 nan 0.000 0.434 70 N N -0.125 118.669 118.700 0.155 0.000 2.461 70 N HA -0.060 4.680 4.740 -0.000 0.000 0.188 70 N C 0.176 175.798 175.510 0.186 0.000 1.134 70 N CA 0.137 53.271 53.050 0.139 0.000 0.878 70 N CB -0.453 38.093 38.487 0.100 0.000 0.972 70 N HN 0.393 nan 8.380 nan 0.000 0.456 71 N N 1.446 120.309 118.700 0.272 0.000 2.419 71 N HA 0.120 4.860 4.740 -0.000 0.000 0.264 71 N C 0.834 176.508 175.510 0.274 0.000 1.031 71 N CA -0.117 53.117 53.050 0.306 0.000 0.951 71 N CB 0.845 39.600 38.487 0.447 0.000 1.101 71 N HN -0.023 nan 8.380 nan 0.000 0.488 72 R N 2.087 122.713 120.500 0.209 0.000 2.249 72 R HA -0.145 4.195 4.340 -0.000 0.000 0.230 72 R C 1.321 177.712 176.300 0.151 0.000 1.121 72 R CA 1.013 57.209 56.100 0.162 0.000 0.997 72 R CB -0.198 30.184 30.300 0.138 0.000 0.867 72 R HN 0.566 nan 8.270 nan 0.000 0.465 73 F N 0.079 120.025 119.950 -0.008 0.000 2.102 73 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 73 F C 1.433 177.116 175.800 -0.194 0.000 1.105 73 F CA 1.413 59.326 58.000 -0.145 0.000 1.239 73 F CB -0.272 38.557 39.000 -0.284 0.000 0.991 73 F HN -0.085 nan 8.300 nan 0.000 0.474 74 Y N 0.146 120.485 120.300 0.065 0.000 2.373 74 Y HA 0.074 4.624 4.550 -0.000 0.000 0.293 74 Y C 2.550 178.408 175.900 -0.070 0.000 1.129 74 Y CA 0.795 58.861 58.100 -0.057 0.000 1.226 74 Y CB -1.341 37.206 38.460 0.145 0.000 1.000 74 Y HN 0.158 nan 8.280 nan 0.000 0.549 75 A N 0.093 122.989 122.820 0.127 0.000 1.902 75 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 75 A C 2.081 179.660 177.584 -0.009 0.000 1.181 75 A CA 1.792 53.878 52.037 0.082 0.000 0.623 75 A CB -0.601 18.458 19.000 0.097 0.000 0.818 75 A HN 0.520 nan 8.150 nan 0.000 0.443 76 Q N -0.724 119.037 119.800 -0.065 0.000 2.172 76 Q HA 0.016 4.356 4.340 -0.000 0.000 0.200 76 Q C 1.960 177.851 176.000 -0.183 0.000 0.964 76 Q CA 1.067 56.808 55.803 -0.104 0.000 0.855 76 Q CB -0.213 28.469 28.738 -0.094 0.000 0.918 76 Q HN 0.732 nan 8.270 nan 0.000 0.444 77 I N 0.489 120.879 120.570 -0.299 0.000 2.252 77 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 77 I C 2.141 178.096 176.117 -0.271 0.000 1.102 77 I CA 1.106 62.181 61.300 -0.375 0.000 1.385 77 I CB -0.144 37.498 38.000 -0.598 0.000 1.064 77 I HN 0.205 nan 8.210 nan 0.000 0.414 78 I N 0.701 121.163 120.570 -0.181 0.000 2.286 78 I HA -0.313 3.856 4.170 -0.000 0.000 0.248 78 I C 2.213 178.278 176.117 -0.087 0.000 1.115 78 I CA 1.548 62.779 61.300 -0.115 0.000 1.392 78 I CB -0.418 37.565 38.000 -0.029 0.000 1.065 78 I HN 0.283 nan 8.210 nan 0.000 0.418 79 D N 0.974 121.331 120.400 -0.070 0.000 2.117 79 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 79 D C 2.178 178.437 176.300 -0.070 0.000 0.987 79 D CA 1.626 55.596 54.000 -0.050 0.000 0.829 79 D CB -0.197 40.582 40.800 -0.035 0.000 0.961 79 D HN 0.273 nan 8.370 nan 0.000 0.460 80 G N 0.209 108.949 108.800 -0.100 0.000 2.402 80 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 80 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 80 G C 1.838 176.664 174.900 -0.124 0.000 1.162 80 G CA 0.712 45.750 45.100 -0.104 0.000 0.777 80 G HN 0.364 nan 8.290 nan 0.000 0.539 81 I N 1.239 121.722 120.570 -0.145 0.000 2.142 81 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 81 I C 3.063 179.108 176.117 -0.120 0.000 1.078 81 I CA 1.771 62.980 61.300 -0.152 0.000 1.343 81 I CB -0.345 37.561 38.000 -0.156 0.000 1.046 81 I HN 0.312 nan 8.210 nan 0.000 0.405 82 Q N 1.285 121.034 119.800 -0.085 0.000 2.124 82 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 82 Q C 1.817 177.791 176.000 -0.043 0.000 0.977 82 Q CA 1.950 57.722 55.803 -0.052 0.000 0.850 82 Q CB -0.733 27.988 28.738 -0.028 0.000 0.901 82 Q HN 0.544 nan 8.270 nan 0.000 0.429 83 E N 0.173 120.343 120.200 -0.051 0.000 2.058 83 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 83 E C 1.728 178.300 176.600 -0.047 0.000 0.997 83 E CA 1.702 58.079 56.400 -0.038 0.000 0.801 83 E CB 0.077 29.756 29.700 -0.036 0.000 0.746 83 E HN 0.327 nan 8.360 nan 0.000 0.450 84 V N 1.784 121.637 119.914 -0.101 0.000 2.323 84 V HA -0.217 3.903 4.120 -0.000 0.000 0.244 84 V C 2.465 178.507 176.094 -0.087 0.000 1.041 84 V CA 1.777 63.986 62.300 -0.151 0.000 1.025 84 V CB -0.579 31.012 31.823 -0.385 0.000 0.656 84 V HN 0.481 nan 8.190 nan 0.000 0.451 85 I N -1.517 119.005 120.570 -0.080 0.000 2.439 85 I HA -0.181 3.989 4.170 -0.000 0.000 0.251 85 I C 2.321 178.512 176.117 0.123 0.000 1.139 85 I CA 1.498 62.804 61.300 0.009 0.000 1.438 85 I CB -0.620 37.336 38.000 -0.073 0.000 1.085 85 I HN 0.248 nan 8.210 nan 0.000 0.427 86 Q N 1.529 121.361 119.800 0.054 0.000 2.224 86 Q HA -0.188 4.152 4.340 -0.000 0.000 0.203 86 Q C 2.162 178.187 176.000 0.042 0.000 0.970 86 Q CA 1.415 57.248 55.803 0.051 0.000 0.865 86 Q CB -0.144 28.607 28.738 0.022 0.000 0.922 86 Q HN 0.568 nan 8.270 nan 0.000 0.445 87 K N 0.745 121.168 120.400 0.038 0.000 2.283 87 K HA -0.129 4.191 4.320 -0.000 0.000 0.202 87 K C 0.898 177.524 176.600 0.042 0.000 1.048 87 K CA 0.889 57.195 56.287 0.032 0.000 0.948 87 K CB 0.374 32.892 32.500 0.031 0.000 0.742 87 K HN 0.016 nan 8.250 nan 0.000 0.458 88 E N -0.577 119.675 120.200 0.087 0.000 2.444 88 E HA 0.088 4.438 4.350 -0.000 0.000 0.191 88 E C 0.653 177.223 176.600 -0.050 0.000 1.041 88 E CA 0.516 56.972 56.400 0.094 0.000 0.883 88 E CB 0.830 30.687 29.700 0.261 0.000 1.024 88 E HN 0.501 nan 8.360 nan 0.000 0.470 89 G N 0.914 109.681 108.800 -0.055 0.000 2.143 89 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.249 89 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.249 89 G C -0.149 174.606 174.900 -0.242 0.000 0.981 89 G CA 0.073 45.078 45.100 -0.158 0.000 0.665 89 G HN 0.243 nan 8.290 nan 0.000 0.528 90 Y N 0.524 120.806 120.300 -0.030 0.000 2.335 90 Y HA 0.627 5.177 4.550 -0.000 0.000 0.323 90 Y C 1.071 176.948 175.900 -0.038 0.000 1.224 90 Y CA 0.047 58.124 58.100 -0.038 0.000 1.241 90 Y CB 1.670 40.100 38.460 -0.050 0.000 1.235 90 Y HN 0.058 nan 8.280 nan 0.000 0.492 91 T N 1.853 116.483 114.554 0.127 0.000 2.841 91 T HA 0.650 5.000 4.350 -0.000 0.000 0.283 91 T C -0.609 174.112 174.700 0.035 0.000 1.000 91 T CA -0.822 61.313 62.100 0.057 0.000 0.977 91 T CB 1.146 70.032 68.868 0.030 0.000 0.979 91 T HN 0.735 nan 8.240 nan 0.000 0.446 92 A N 2.697 125.521 122.820 0.007 0.000 2.362 92 A HA 0.615 4.935 4.320 -0.000 0.000 0.276 92 A C -0.417 177.147 177.584 -0.034 0.000 1.153 92 A CA -0.408 51.607 52.037 -0.037 0.000 0.813 92 A CB -0.046 18.932 19.000 -0.036 0.000 1.081 92 A HN 0.656 nan 8.150 nan 0.000 0.507 93 L N 4.746 125.914 121.223 -0.093 0.000 2.277 93 L HA 0.550 4.890 4.340 -0.000 0.000 0.284 93 L C -0.729 176.116 176.870 -0.041 0.000 1.028 93 L CA -0.033 54.783 54.840 -0.041 0.000 0.835 93 L CB 0.312 42.329 42.059 -0.070 0.000 1.215 93 L HN 0.581 nan 8.230 nan 0.000 0.425 94 I N 3.339 123.918 120.570 0.016 0.000 2.377 94 I HA 0.410 4.580 4.170 -0.000 0.000 0.293 94 I C -0.013 176.023 176.117 -0.135 0.000 0.987 94 I CA -0.370 60.871 61.300 -0.098 0.000 1.185 94 I CB 1.696 39.522 38.000 -0.290 0.000 1.341 94 I HN 0.483 nan 8.210 nan 0.000 0.455 95 S N 5.602 121.235 115.700 -0.112 0.000 2.454 95 S HA 0.597 5.067 4.470 -0.000 0.000 0.306 95 S C -0.672 173.705 174.600 -0.372 0.000 1.100 95 S CA -0.482 57.629 58.200 -0.149 0.000 1.087 95 S CB 0.793 63.908 63.200 -0.141 0.000 1.019 95 S HN 0.249 nan 8.310 nan 0.000 0.480 96 F N 2.346 122.292 119.950 -0.006 0.000 2.415 96 F HA 0.396 4.923 4.527 0.000 0.000 0.348 96 F C 1.119 176.859 175.800 -0.100 0.000 1.119 96 F CA -0.706 57.272 58.000 -0.036 0.000 1.069 96 F CB 1.167 40.155 39.000 -0.019 0.000 1.124 96 F HN 0.501 nan 8.300 nan 0.000 0.472 97 S N -0.214 115.472 115.700 -0.023 0.000 2.586 97 S HA 0.251 4.721 4.470 -0.000 0.000 0.274 97 S C 0.919 175.470 174.600 -0.083 0.000 1.281 97 S CA -0.069 58.042 58.200 -0.149 0.000 1.035 97 S CB 1.389 64.383 63.200 -0.344 0.000 0.962 97 S HN 0.776 nan 8.310 nan 0.000 0.512 98 T N -1.335 113.158 114.554 -0.102 0.000 3.035 98 T HA 0.125 4.475 4.350 -0.000 0.000 0.259 98 T C 0.606 175.261 174.700 -0.075 0.000 1.078 98 T CA 0.465 62.525 62.100 -0.067 0.000 1.132 98 T CB -0.709 68.122 68.868 -0.062 0.000 0.900 98 T HN 0.878 nan 8.240 nan 0.000 0.480 99 N N 0.623 119.254 118.700 -0.114 0.000 3.308 99 N HA 0.125 4.865 4.740 -0.000 0.000 0.276 99 N C -0.880 174.556 175.510 -0.124 0.000 1.533 99 N CA -0.173 52.822 53.050 -0.092 0.000 0.878 99 N CB 0.977 39.424 38.487 -0.066 0.000 1.566 99 N HN 0.152 nan 8.380 nan 0.000 0.546 100 S N -1.471 114.202 115.700 -0.044 0.000 2.704 100 S HA 0.160 4.630 4.470 -0.000 0.000 0.241 100 S C -0.498 174.143 174.600 0.070 0.000 1.264 100 S CA -0.506 57.731 58.200 0.061 0.000 1.236 100 S CB -1.174 62.094 63.200 0.113 0.000 0.928 100 S HN 0.548 nan 8.310 nan 0.000 0.492 101 D N 0.828 121.205 120.400 -0.037 0.000 2.317 101 D HA 0.265 4.905 4.640 -0.000 0.000 0.252 101 D C 1.177 177.474 176.300 -0.006 0.000 1.174 101 D CA -0.300 53.682 54.000 -0.030 0.000 0.866 101 D CB 1.263 42.019 40.800 -0.073 0.000 1.127 101 D HN 0.025 nan 8.370 nan 0.000 0.467 102 V N 4.543 124.457 119.914 -0.001 0.000 2.407 102 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 102 V C 2.176 178.186 176.094 -0.139 0.000 1.055 102 V CA 1.622 63.856 62.300 -0.111 0.000 1.049 102 V CB -0.457 31.327 31.823 -0.066 0.000 0.662 102 V HN 0.640 nan 8.190 nan 0.000 0.455 103 K N 0.028 120.384 120.400 -0.074 0.000 2.097 103 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 103 K C 2.212 178.755 176.600 -0.095 0.000 1.049 103 K CA 1.302 57.552 56.287 -0.062 0.000 0.933 103 K CB -0.199 32.276 32.500 -0.041 0.000 0.717 103 K HN 0.446 nan 8.250 nan 0.000 0.442 104 K N -0.235 120.084 120.400 -0.134 0.000 2.148 104 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 104 K C 1.987 178.441 176.600 -0.243 0.000 1.050 104 K CA 1.217 57.389 56.287 -0.192 0.000 0.942 104 K CB -0.124 32.234 32.500 -0.237 0.000 0.724 104 K HN 0.111 nan 8.250 nan 0.000 0.446 105 Y N 1.957 122.060 120.300 -0.327 0.000 2.145 105 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 105 Y C 2.451 178.180 175.900 -0.286 0.000 1.145 105 Y CA 1.437 59.282 58.100 -0.425 0.000 1.148 105 Y CB -0.202 37.641 38.460 -1.027 0.000 0.981 105 Y HN 0.106 nan 8.280 nan 0.000 0.507 106 Q N -0.339 119.417 119.800 -0.075 0.000 2.124 106 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 106 Q C 2.194 178.185 176.000 -0.015 0.000 0.977 106 Q CA 1.401 57.230 55.803 0.043 0.000 0.850 106 Q CB -0.331 28.452 28.738 0.074 0.000 0.901 106 Q HN 0.489 nan 8.270 nan 0.000 0.429 107 N N 0.387 119.044 118.700 -0.071 0.000 2.188 107 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 107 N C 1.666 177.078 175.510 -0.164 0.000 1.018 107 N CA 1.253 54.245 53.050 -0.097 0.000 0.858 107 N CB 0.049 38.474 38.487 -0.103 0.000 0.989 107 N HN 0.200 nan 8.380 nan 0.000 0.426 108 A N 1.324 124.008 122.820 -0.227 0.000 1.930 108 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 108 A C 2.347 179.605 177.584 -0.543 0.000 1.175 108 A CA 0.756 52.532 52.037 -0.435 0.000 0.627 108 A CB -0.531 18.211 19.000 -0.430 0.000 0.815 108 A HN 0.350 nan 8.150 nan 0.000 0.443 109 I N -0.416 120.043 120.570 -0.185 0.000 2.252 109 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 109 I C 2.258 178.383 176.117 0.014 0.000 1.102 109 I CA 1.196 62.515 61.300 0.031 0.000 1.385 109 I CB -0.271 37.833 38.000 0.174 0.000 1.064 109 I HN 0.300 nan 8.210 nan 0.000 0.414 110 I N 0.881 121.428 120.570 -0.038 0.000 2.226 110 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 110 I C 2.109 178.213 176.117 -0.021 0.000 1.100 110 I CA 1.247 62.534 61.300 -0.023 0.000 1.374 110 I CB -0.497 37.485 38.000 -0.030 0.000 1.057 110 I HN 0.321 nan 8.210 nan 0.000 0.413 111 N N 0.520 119.165 118.700 -0.091 0.000 2.244 111 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 111 N C 1.746 177.283 175.510 0.045 0.000 1.016 111 N CA 1.302 54.309 53.050 -0.071 0.000 0.866 111 N CB -0.291 38.102 38.487 -0.157 0.000 0.980 111 N HN 0.211 nan 8.380 nan 0.000 0.430 112 F N 1.987 121.939 119.950 0.004 0.000 2.146 112 F HA -0.020 4.507 4.527 -0.000 0.000 0.298 112 F C 2.303 178.104 175.800 0.002 0.000 1.096 112 F CA 0.592 58.596 58.000 0.006 0.000 1.275 112 F CB -0.710 38.297 39.000 0.012 0.000 1.008 112 F HN 0.088 nan 8.300 nan 0.000 0.480 113 E N -0.205 120.114 120.200 0.198 0.000 2.150 113 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 113 E C 1.772 178.414 176.600 0.070 0.000 0.985 113 E CA 0.910 57.369 56.400 0.097 0.000 0.814 113 E CB -0.274 29.455 29.700 0.047 0.000 0.752 113 E HN 0.358 nan 8.360 nan 0.000 0.466 114 N N 1.055 119.795 118.700 0.066 0.000 2.381 114 N HA -0.078 4.662 4.740 -0.000 0.000 0.182 114 N C 1.033 176.577 175.510 0.056 0.000 1.025 114 N CA 0.635 53.713 53.050 0.046 0.000 0.888 114 N CB -0.080 38.425 38.487 0.031 0.000 0.965 114 N HN 0.131 nan 8.380 nan 0.000 0.438 115 N N 1.066 119.817 118.700 0.085 0.000 2.322 115 N HA -0.023 4.717 4.740 -0.000 0.000 0.194 115 N C -0.216 175.332 175.510 0.064 0.000 1.126 115 N CA 0.007 53.105 53.050 0.081 0.000 0.845 115 N CB -0.153 38.404 38.487 0.117 0.000 0.976 115 N HN 0.122 nan 8.380 nan 0.000 0.475 116 N N 0.401 119.135 118.700 0.057 0.000 2.740 116 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 116 N C -0.357 175.174 175.510 0.034 0.000 1.062 116 N CA 0.465 53.539 53.050 0.040 0.000 0.704 116 N CB -1.566 36.940 38.487 0.031 0.000 0.968 116 N HN 0.111 nan 8.380 nan 0.000 0.547 117 V N -2.651 117.280 119.914 0.030 0.000 2.963 117 V HA 0.217 4.337 4.120 -0.000 0.000 0.306 117 V C 1.279 177.370 176.094 -0.004 0.000 1.077 117 V CA 0.346 62.639 62.300 -0.013 0.000 1.124 117 V CB 1.068 32.826 31.823 -0.109 0.000 0.987 117 V HN 0.133 nan 8.190 nan 0.000 0.487 118 D N 2.161 122.564 120.400 0.005 0.000 2.348 118 D HA 0.316 4.956 4.640 -0.000 0.000 0.211 118 D C 0.726 177.002 176.300 -0.041 0.000 0.998 118 D CA 1.511 55.521 54.000 0.018 0.000 0.873 118 D CB 0.651 41.519 40.800 0.113 0.000 0.925 118 D HN 1.036 nan 8.370 nan 0.000 0.524 119 G N -0.305 108.441 108.800 -0.091 0.000 2.601 119 G HA2 0.569 4.529 3.960 -0.000 0.000 0.291 119 G HA3 0.569 4.529 3.960 -0.000 0.000 0.291 119 G C -1.657 173.160 174.900 -0.137 0.000 1.456 119 G CA -0.722 44.313 45.100 -0.108 0.000 0.804 119 G HN 0.003 nan 8.290 nan 0.000 0.499 120 I N 0.442 120.963 120.570 -0.081 0.000 2.582 120 I HA 0.492 4.662 4.170 -0.000 0.000 0.292 120 I C -0.752 175.369 176.117 0.007 0.000 1.066 120 I CA -0.780 60.484 61.300 -0.061 0.000 1.053 120 I CB 2.496 40.543 38.000 0.079 0.000 1.241 120 I HN 0.242 nan 8.210 nan 0.000 0.421 121 I N 4.444 125.029 120.570 0.025 0.000 2.418 121 I HA 0.406 4.576 4.170 -0.000 0.000 0.287 121 I C -0.288 175.969 176.117 0.234 0.000 1.008 121 I CA -0.262 61.109 61.300 0.118 0.000 1.104 121 I CB 2.130 40.181 38.000 0.085 0.000 1.264 121 I HN 0.494 nan 8.210 nan 0.000 0.438 122 T N 3.722 118.397 114.554 0.201 0.000 2.906 122 T HA 0.489 4.839 4.350 -0.000 0.000 0.295 122 T C -0.137 174.351 174.700 -0.354 0.000 1.061 122 T CA -0.506 61.680 62.100 0.143 0.000 1.000 122 T CB 1.429 70.450 68.868 0.255 0.000 1.103 122 T HN 0.626 nan 8.240 nan 0.000 0.486 123 S N 2.243 117.655 115.700 -0.481 0.000 2.593 123 S HA 0.644 5.114 4.470 -0.000 0.000 0.269 123 S C 0.614 174.928 174.600 -0.476 0.000 1.334 123 S CA -0.667 57.012 58.200 -0.869 0.000 1.015 123 S CB 0.497 63.525 63.200 -0.288 0.000 0.912 123 S HN 1.076 nan 8.310 nan 0.000 0.541 124 A N 1.392 123.952 122.820 -0.434 0.000 2.386 124 A HA 0.659 4.979 4.320 -0.000 0.000 0.248 124 A C -0.166 177.182 177.584 -0.393 0.000 1.082 124 A CA -0.587 51.175 52.037 -0.459 0.000 0.789 124 A CB -0.518 18.297 19.000 -0.309 0.000 1.025 124 A HN 1.292 nan 8.150 nan 0.000 0.490 125 F N -2.068 117.598 119.950 -0.473 0.000 2.693 125 F HA 0.558 5.085 4.527 -0.000 0.000 0.309 125 F C -0.295 175.306 175.800 -0.332 0.000 1.129 125 F CA -0.907 56.832 58.000 -0.435 0.000 0.948 125 F CB 0.562 39.138 39.000 -0.706 0.000 1.315 125 F HN 0.351 nan 8.300 nan 0.000 0.447 126 T N 4.233 118.786 114.554 -0.003 0.000 2.853 126 T HA 0.266 4.616 4.350 -0.000 0.000 0.298 126 T C 0.384 175.062 174.700 -0.036 0.000 0.978 126 T CA -0.102 61.959 62.100 -0.064 0.000 1.152 126 T CB -0.027 68.833 68.868 -0.013 0.000 0.914 126 T HN 0.381 nan 8.240 nan 0.000 0.539 127 I N 7.440 127.885 120.570 -0.209 0.000 2.505 127 I HA 0.155 4.325 4.170 -0.000 0.000 0.287 127 I C -1.236 174.846 176.117 -0.058 0.000 1.104 127 I CA -2.790 58.355 61.300 -0.258 0.000 1.387 127 I CB -0.403 37.391 38.000 -0.344 0.000 1.404 127 I HN 0.433 nan 8.210 nan 0.000 0.528 128 P HA 0.330 nan 4.420 nan 0.000 0.279 128 P C -2.316 175.061 177.300 0.129 0.000 1.252 128 P CA -1.560 61.595 63.100 0.092 0.000 0.811 128 P CB 0.490 32.265 31.700 0.126 0.000 1.035 129 P HA -0.147 nan 4.420 nan 0.000 0.217 129 P C 1.011 178.383 177.300 0.120 0.000 1.148 129 P CA 1.455 64.609 63.100 0.091 0.000 0.828 129 P CB -0.182 31.552 31.700 0.058 0.000 0.783 130 N N -1.220 117.561 118.700 0.135 0.000 2.322 130 N HA -0.066 4.674 4.740 -0.000 0.000 0.194 130 N C -0.047 175.586 175.510 0.205 0.000 1.126 130 N CA -0.335 52.793 53.050 0.129 0.000 0.845 130 N CB -1.109 37.432 38.487 0.089 0.000 0.976 130 N HN 0.018 nan 8.380 nan 0.000 0.475 131 F N 2.343 122.351 119.950 0.096 0.000 2.608 131 F HA 0.210 4.737 4.527 -0.000 0.000 0.380 131 F C 0.140 176.047 175.800 0.178 0.000 1.083 131 F CA 0.281 58.358 58.000 0.129 0.000 1.266 131 F CB 0.068 39.141 39.000 0.121 0.000 1.076 131 F HN 0.317 nan 8.300 nan 0.000 0.574 132 H N 5.920 124.648 119.070 -0.571 0.000 3.112 132 H HA 0.642 5.198 4.556 -0.000 0.000 0.347 132 H C -1.783 173.256 175.328 -0.483 0.000 1.188 132 H CA -0.747 55.051 56.048 -0.418 0.000 1.240 132 H CB 1.141 30.802 29.762 -0.168 0.000 1.920 132 H HN 0.718 nan 8.280 nan 0.000 0.535 133 L N 1.513 122.126 121.223 -1.017 0.000 2.869 133 L HA 0.596 4.936 4.340 -0.000 0.000 0.265 133 L C -1.468 175.052 176.870 -0.582 0.000 1.011 133 L CA -1.043 53.382 54.840 -0.691 0.000 0.913 133 L CB 2.238 44.042 42.059 -0.425 0.000 1.490 133 L HN 0.566 nan 8.230 nan 0.000 0.410 134 N N 0.311 118.815 118.700 -0.327 0.000 2.416 134 N HA 0.257 4.997 4.740 -0.000 0.000 0.267 134 N C -1.005 174.448 175.510 -0.095 0.000 1.294 134 N CA -0.089 52.851 53.050 -0.182 0.000 0.891 134 N CB 1.470 39.889 38.487 -0.113 0.000 1.238 134 N HN 0.699 nan 8.380 nan 0.000 0.508 135 T N 1.205 115.704 114.554 -0.090 0.000 2.886 135 T HA 0.406 4.756 4.350 -0.000 0.000 0.292 135 T C -2.681 172.000 174.700 -0.030 0.000 1.012 135 T CA -1.219 60.856 62.100 -0.042 0.000 0.982 135 T CB 2.715 71.573 68.868 -0.018 0.000 1.018 135 T HN -0.132 nan 8.240 nan 0.000 0.451 136 P HA 0.323 nan 4.420 nan 0.000 0.265 136 P C -1.073 176.225 177.300 -0.004 0.000 1.193 136 P CA -0.280 62.810 63.100 -0.016 0.000 0.765 136 P CB 0.446 32.131 31.700 -0.024 0.000 0.823 137 L N 3.323 124.555 121.223 0.016 0.000 2.422 137 L HA 0.655 4.994 4.340 -0.000 0.000 0.264 137 L C -1.490 175.397 176.870 0.029 0.000 0.984 137 L CA -0.815 54.049 54.840 0.041 0.000 0.819 137 L CB 2.102 44.220 42.059 0.099 0.000 1.330 137 L HN 0.031 nan 8.230 nan 0.000 0.410 138 V N 4.866 124.798 119.914 0.030 0.000 2.656 138 V HA 0.497 4.617 4.120 -0.000 0.000 0.307 138 V C -0.416 175.695 176.094 0.028 0.000 1.051 138 V CA -0.408 61.906 62.300 0.024 0.000 0.893 138 V CB 1.917 33.759 31.823 0.031 0.000 0.999 138 V HN 0.844 nan 8.190 nan 0.000 0.426 139 M N 6.055 125.639 119.600 -0.026 0.000 2.167 139 M HA 0.581 5.061 4.480 -0.000 0.000 0.333 139 M C -1.194 175.083 176.300 -0.039 0.000 1.030 139 M CA -0.573 54.657 55.300 -0.117 0.000 0.963 139 M CB 1.113 33.560 32.600 -0.255 0.000 1.589 139 M HN 0.787 nan 8.290 nan 0.000 0.431 140 Y N 1.513 121.811 120.300 -0.004 0.000 2.568 140 Y HA 0.568 5.118 4.550 -0.000 0.000 0.327 140 Y C 0.149 176.098 175.900 0.082 0.000 1.163 140 Y CA -1.172 56.949 58.100 0.034 0.000 1.219 140 Y CB 0.514 39.000 38.460 0.043 0.000 1.308 140 Y HN 0.882 nan 8.280 nan 0.000 0.503 141 D N -0.270 120.333 120.400 0.339 0.000 2.800 141 D HA -0.211 4.429 4.640 -0.000 0.000 0.232 141 D C -0.860 175.496 176.300 0.093 0.000 1.137 141 D CA 1.288 55.470 54.000 0.303 0.000 0.718 141 D CB -1.012 40.053 40.800 0.442 0.000 1.084 141 D HN 0.832 nan 8.370 nan 0.000 0.432 142 S N -1.134 114.592 115.700 0.044 0.000 2.638 142 S HA 0.851 5.321 4.470 -0.000 0.000 0.298 142 S C 0.238 174.831 174.600 -0.011 0.000 1.111 142 S CA -0.065 58.115 58.200 -0.033 0.000 1.027 142 S CB 1.509 64.658 63.200 -0.084 0.000 1.064 142 S HN 0.590 nan 8.310 nan 0.000 0.525 143 A N 2.562 125.359 122.820 -0.038 0.000 2.272 143 A HA 0.418 4.738 4.320 -0.000 0.000 0.275 143 A C 0.382 177.947 177.584 -0.031 0.000 1.096 143 A CA -0.513 51.507 52.037 -0.028 0.000 0.822 143 A CB -0.123 18.853 19.000 -0.040 0.000 1.088 143 A HN 0.828 nan 8.150 nan 0.000 0.495 144 N N 0.749 119.436 118.700 -0.022 0.000 2.971 144 N HA 0.149 4.889 4.740 -0.000 0.000 0.294 144 N C -0.829 174.662 175.510 -0.031 0.000 1.210 144 N CA 0.193 53.231 53.050 -0.021 0.000 1.157 144 N CB -0.862 37.617 38.487 -0.012 0.000 1.450 144 N HN 0.478 nan 8.380 nan 0.000 0.527 145 I N 1.291 121.834 120.570 -0.045 0.000 2.342 145 I HA 0.084 4.254 4.170 -0.000 0.000 0.291 145 I C 0.853 176.944 176.117 -0.044 0.000 1.010 145 I CA -0.632 60.637 61.300 -0.052 0.000 1.308 145 I CB 0.807 38.760 38.000 -0.078 0.000 1.400 145 I HN 0.193 nan 8.210 nan 0.000 0.488 146 N N 5.505 124.185 118.700 -0.034 0.000 3.250 146 N HA 0.022 4.762 4.740 -0.000 0.000 0.307 146 N C -0.502 174.993 175.510 -0.025 0.000 1.355 146 N CA -0.319 52.715 53.050 -0.025 0.000 1.192 146 N CB -0.181 38.295 38.487 -0.018 0.000 1.478 146 N HN 0.584 nan 8.380 nan 0.000 0.543 147 D N -1.505 118.875 120.400 -0.033 0.000 2.589 147 D HA 0.122 4.762 4.640 -0.000 0.000 0.268 147 D C 0.310 176.600 176.300 -0.017 0.000 1.182 147 D CA -0.473 53.511 54.000 -0.027 0.000 1.087 147 D CB -0.197 40.578 40.800 -0.042 0.000 1.186 147 D HN 0.203 nan 8.370 nan 0.000 0.620 148 D N -1.226 119.172 120.400 -0.004 0.000 2.328 148 D HA 0.141 4.781 4.640 -0.000 0.000 0.226 148 D C 0.220 176.526 176.300 0.010 0.000 1.066 148 D CA -0.093 53.913 54.000 0.010 0.000 0.861 148 D CB -0.423 40.394 40.800 0.029 0.000 0.912 148 D HN 0.298 nan 8.370 nan 0.000 0.521 149 I N 0.823 121.384 120.570 -0.014 0.000 2.377 149 I HA 0.181 4.351 4.170 -0.000 0.000 0.293 149 I C -0.132 175.965 176.117 -0.033 0.000 0.987 149 I CA -1.446 59.841 61.300 -0.022 0.000 1.185 149 I CB 2.288 40.246 38.000 -0.070 0.000 1.341 149 I HN -0.219 nan 8.210 nan 0.000 0.455 150 V N 7.370 127.273 119.914 -0.017 0.000 2.485 150 V HA 0.135 4.255 4.120 -0.000 0.000 0.287 150 V C 0.337 176.418 176.094 -0.022 0.000 1.022 150 V CA 0.141 62.433 62.300 -0.013 0.000 1.067 150 V CB -0.091 31.732 31.823 0.000 0.000 0.967 150 V HN 0.676 nan 8.190 nan 0.000 0.479 151 R N 5.152 125.639 120.500 -0.021 0.000 2.670 151 R HA 0.617 4.956 4.340 -0.000 0.000 0.289 151 R C -1.114 175.195 176.300 0.015 0.000 0.965 151 R CA -0.855 55.233 56.100 -0.021 0.000 0.899 151 R CB 1.995 32.264 30.300 -0.051 0.000 1.173 151 R HN 0.455 nan 8.270 nan 0.000 0.456 152 I N 3.557 124.156 120.570 0.048 0.000 2.306 152 I HA 0.227 4.397 4.170 -0.000 0.000 0.288 152 I C -0.287 175.879 176.117 0.083 0.000 1.036 152 I CA -0.630 60.715 61.300 0.073 0.000 1.221 152 I CB 1.183 39.248 38.000 0.109 0.000 1.385 152 I HN 0.305 nan 8.210 nan 0.000 0.472 153 V N 5.341 125.292 119.914 0.061 0.000 2.347 153 V HA 0.271 4.391 4.120 -0.000 0.000 0.280 153 V C 0.661 176.802 176.094 0.078 0.000 1.021 153 V CA -0.556 61.782 62.300 0.062 0.000 0.847 153 V CB 1.603 33.445 31.823 0.031 0.000 0.990 153 V HN 0.832 nan 8.190 nan 0.000 0.444 154 S N 3.908 119.674 115.700 0.111 0.000 2.564 154 S HA 0.117 4.586 4.470 -0.000 0.000 0.278 154 S C 0.619 175.273 174.600 0.090 0.000 1.333 154 S CA -0.480 57.793 58.200 0.122 0.000 1.048 154 S CB 0.312 63.621 63.200 0.183 0.000 0.900 154 S HN 0.779 nan 8.310 nan 0.000 0.505 155 N N 3.521 122.268 118.700 0.078 0.000 2.892 155 N HA 0.084 4.824 4.740 -0.000 0.000 0.300 155 N C 0.580 176.136 175.510 0.076 0.000 1.211 155 N CA 0.105 53.191 53.050 0.059 0.000 1.158 155 N CB -0.899 37.614 38.487 0.043 0.000 1.455 155 N HN 0.644 nan 8.380 nan 0.000 0.524 156 N N -0.215 118.526 118.700 0.069 0.000 2.223 156 N HA -0.127 4.613 4.740 -0.000 0.000 0.185 156 N C 1.285 176.817 175.510 0.037 0.000 1.016 156 N CA 1.496 54.583 53.050 0.062 0.000 0.863 156 N CB 0.115 38.608 38.487 0.009 0.000 0.983 156 N HN 0.325 nan 8.380 nan 0.000 0.429 157 T N 0.698 115.263 114.554 0.018 0.000 2.708 157 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 157 T C 1.735 176.444 174.700 0.015 0.000 1.037 157 T CA 1.090 63.192 62.100 0.002 0.000 1.146 157 T CB -0.161 68.705 68.868 -0.003 0.000 0.865 157 T HN 0.261 nan 8.240 nan 0.000 0.435 158 K N 0.618 121.034 120.400 0.027 0.000 2.097 158 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 158 K C 2.507 179.134 176.600 0.045 0.000 1.049 158 K CA 1.359 57.662 56.287 0.026 0.000 0.933 158 K CB -0.562 31.951 32.500 0.022 0.000 0.717 158 K HN 0.351 nan 8.250 nan 0.000 0.442 159 G N 0.152 109.009 108.800 0.095 0.000 2.446 159 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 159 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 159 G C 1.503 176.514 174.900 0.186 0.000 1.168 159 G CA 0.970 46.183 45.100 0.189 0.000 0.771 159 G HN 0.487 nan 8.290 nan 0.000 0.551 160 G N 0.375 109.232 108.800 0.095 0.000 2.404 160 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.215 160 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.215 160 G C 1.684 176.586 174.900 0.004 0.000 1.174 160 G CA 1.270 46.383 45.100 0.022 0.000 0.780 160 G HN 0.528 nan 8.290 nan 0.000 0.537 161 K N 0.230 120.631 120.400 0.001 0.000 2.032 161 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 161 K C 2.297 178.898 176.600 0.001 0.000 1.048 161 K CA 1.447 57.730 56.287 -0.006 0.000 0.927 161 K CB -0.073 32.425 32.500 -0.005 0.000 0.712 161 K HN 0.121 nan 8.250 nan 0.000 0.441 162 E N 0.445 120.650 120.200 0.008 0.000 2.204 162 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 162 E C 2.045 178.645 176.600 0.001 0.000 0.989 162 E CA 0.721 57.120 56.400 -0.000 0.000 0.824 162 E CB -0.007 29.686 29.700 -0.012 0.000 0.756 162 E HN 0.264 nan 8.360 nan 0.000 0.477 163 S N 0.858 116.570 115.700 0.020 0.000 2.368 163 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 163 S C 1.913 176.517 174.600 0.007 0.000 1.029 163 S CA 0.568 58.782 58.200 0.023 0.000 0.988 163 S CB 0.013 63.246 63.200 0.056 0.000 0.838 163 S HN 0.184 nan 8.310 nan 0.000 0.462 164 I N 1.698 122.267 120.570 -0.002 0.000 2.353 164 I HA -0.062 4.108 4.170 -0.000 0.000 0.248 164 I C 1.963 178.084 176.117 0.007 0.000 1.119 164 I CA 1.284 62.584 61.300 -0.001 0.000 1.417 164 I CB -0.903 37.090 38.000 -0.011 0.000 1.078 164 I HN 0.277 nan 8.210 nan 0.000 0.421 165 K N 0.475 120.877 120.400 0.003 0.000 2.362 165 K HA -0.053 4.266 4.320 -0.000 0.000 0.200 165 K C 2.012 178.614 176.600 0.003 0.000 1.046 165 K CA 0.688 56.977 56.287 0.003 0.000 0.952 165 K CB -0.016 32.483 32.500 -0.001 0.000 0.753 165 K HN 0.291 nan 8.250 nan 0.000 0.466 166 L N 0.967 122.191 121.223 0.002 0.000 2.313 166 L HA -0.011 4.329 4.340 -0.000 0.000 0.214 166 L C 0.755 177.631 176.870 0.010 0.000 1.119 166 L CA 0.193 55.034 54.840 0.001 0.000 0.809 166 L CB -0.113 41.943 42.059 -0.004 0.000 0.933 166 L HN 0.117 nan 8.230 nan 0.000 0.449 167 L N -0.558 120.676 121.223 0.018 0.000 2.452 167 L HA 0.063 4.403 4.340 -0.000 0.000 0.267 167 L C 0.979 177.865 176.870 0.026 0.000 1.188 167 L CA -0.104 54.753 54.840 0.029 0.000 0.821 167 L CB 0.757 42.839 42.059 0.038 0.000 1.102 167 L HN -0.003 nan 8.230 nan 0.000 0.470 168 S N 0.944 116.662 115.700 0.031 0.000 2.573 168 S HA 0.031 4.501 4.470 -0.000 0.000 0.277 168 S C 1.117 175.734 174.600 0.028 0.000 1.346 168 S CA -0.507 57.709 58.200 0.026 0.000 1.034 168 S CB 0.647 63.864 63.200 0.028 0.000 0.879 168 S HN 0.530 nan 8.310 nan 0.000 0.528 169 K N 2.725 123.139 120.400 0.022 0.000 2.442 169 K HA -0.072 4.248 4.320 -0.000 0.000 0.198 169 K C 1.594 178.209 176.600 0.025 0.000 1.042 169 K CA 1.078 57.377 56.287 0.022 0.000 0.958 169 K CB -0.247 32.262 32.500 0.016 0.000 0.766 169 K HN 0.802 nan 8.250 nan 0.000 0.474 170 K N 0.145 120.561 120.400 0.027 0.000 2.404 170 K HA 0.094 4.414 4.320 -0.000 0.000 0.194 170 K C 0.512 177.135 176.600 0.038 0.000 1.023 170 K CA -0.122 56.182 56.287 0.028 0.000 1.094 170 K CB 0.214 32.729 32.500 0.024 0.000 0.841 170 K HN -0.171 nan 8.250 nan 0.000 0.523 171 I N 3.246 123.844 120.570 0.047 0.000 2.668 171 I HA -0.033 4.137 4.170 -0.000 0.000 0.285 171 I C 0.881 177.036 176.117 0.063 0.000 1.168 171 I CA 0.717 62.056 61.300 0.064 0.000 1.424 171 I CB 0.713 38.757 38.000 0.073 0.000 1.377 171 I HN 0.336 nan 8.210 nan 0.000 0.560 172 E N 4.620 124.858 120.200 0.065 0.000 2.372 172 E HA 0.132 4.482 4.350 -0.000 0.000 0.201 172 E C -0.122 176.522 176.600 0.074 0.000 0.938 172 E CA 0.343 56.775 56.400 0.053 0.000 0.944 172 E CB 0.656 30.372 29.700 0.027 0.000 0.937 172 E HN 0.498 nan 8.360 nan 0.000 0.495 173 K N 0.901 121.368 120.400 0.112 0.000 2.482 173 K HA 0.472 4.792 4.320 -0.000 0.000 0.251 173 K C -1.643 175.157 176.600 0.334 0.000 0.936 173 K CA -0.479 55.925 56.287 0.195 0.000 0.791 173 K CB 3.467 36.019 32.500 0.087 0.000 1.213 173 K HN -0.165 nan 8.250 nan 0.000 0.428 174 V N 4.137 124.261 119.914 0.350 0.000 2.709 174 V HA 0.476 4.596 4.120 -0.000 0.000 0.308 174 V C -1.602 174.468 176.094 -0.040 0.000 1.062 174 V CA -1.035 61.379 62.300 0.190 0.000 0.901 174 V CB 1.793 33.679 31.823 0.105 0.000 1.003 174 V HN 0.654 nan 8.190 nan 0.000 0.425 175 L N 7.745 128.669 121.223 -0.498 0.000 2.264 175 L HA 0.636 4.976 4.340 -0.000 0.000 0.289 175 L C -0.625 176.032 176.870 -0.355 0.000 1.044 175 L CA 0.364 54.707 54.840 -0.828 0.000 0.807 175 L CB 0.975 42.273 42.059 -1.269 0.000 1.192 175 L HN 0.611 nan 8.230 nan 0.000 0.425 176 I N 5.436 125.880 120.570 -0.211 0.000 2.359 176 I HA 0.317 4.487 4.170 -0.000 0.000 0.284 176 I C -0.307 175.748 176.117 -0.104 0.000 1.018 176 I CA -0.407 60.816 61.300 -0.129 0.000 1.173 176 I CB 1.114 39.063 38.000 -0.085 0.000 1.326 176 I HN 0.595 nan 8.210 nan 0.000 0.462 177 Q N 5.843 125.539 119.800 -0.173 0.000 2.256 177 Q HA 0.429 4.769 4.340 -0.000 0.000 0.254 177 Q C -0.928 174.915 176.000 -0.262 0.000 0.916 177 Q CA -0.531 55.132 55.803 -0.233 0.000 0.932 177 Q CB 1.559 30.161 28.738 -0.226 0.000 1.207 177 Q HN 0.647 nan 8.270 nan 0.000 0.426 178 H N -1.291 117.618 119.070 -0.267 0.000 2.980 178 H HA 0.458 5.014 4.556 0.000 0.000 0.367 178 H C -1.304 173.907 175.328 -0.195 0.000 1.206 178 H CA -0.990 54.867 56.048 -0.317 0.000 1.126 178 H CB 0.643 30.283 29.762 -0.203 0.000 1.838 178 H HN 0.431 nan 8.280 nan 0.000 0.552 179 W N 0.734 122.019 121.300 -0.026 0.000 2.086 179 W HA 0.284 4.944 4.660 -0.000 0.000 0.355 179 W C -2.165 174.417 176.519 0.105 0.000 1.313 179 W CA -2.143 55.182 57.345 -0.033 0.000 1.358 179 W CB -0.231 29.186 29.460 -0.072 0.000 1.166 179 W HN 0.505 nan 8.180 nan 0.000 0.630 180 P HA -0.083 nan 4.420 nan 0.000 0.261 180 P C 0.932 178.335 177.300 0.171 0.000 1.173 180 P CA 0.814 64.037 63.100 0.204 0.000 0.760 180 P CB 0.323 32.094 31.700 0.117 0.000 0.783 181 L N 2.266 123.570 121.223 0.135 0.000 2.633 181 L HA -0.115 4.225 4.340 -0.000 0.000 0.235 181 L C 1.906 178.789 176.870 0.022 0.000 1.163 181 L CA 1.075 55.935 54.840 0.033 0.000 0.859 181 L CB -0.740 41.302 42.059 -0.029 0.000 0.973 181 L HN 0.432 nan 8.230 nan 0.000 0.451 182 S N -0.640 115.084 115.700 0.040 0.000 2.515 182 S HA 0.025 4.494 4.470 -0.000 0.000 0.231 182 S C 0.843 175.450 174.600 0.013 0.000 0.987 182 S CA 0.075 58.288 58.200 0.021 0.000 0.936 182 S CB -0.363 62.852 63.200 0.026 0.000 0.766 182 S HN 0.307 nan 8.310 nan 0.000 0.528 183 L N 2.314 123.551 121.223 0.023 0.000 2.283 183 L HA 0.301 4.641 4.340 -0.000 0.000 0.287 183 L C -1.674 175.195 176.870 -0.001 0.000 1.073 183 L CA -2.086 52.761 54.840 0.012 0.000 0.822 183 L CB 0.942 43.018 42.059 0.028 0.000 1.186 183 L HN -0.003 nan 8.230 nan 0.000 0.436 184 P HA -0.221 nan 4.420 nan 0.000 0.216 184 P C 1.621 178.905 177.300 -0.027 0.000 1.154 184 P CA 1.649 64.732 63.100 -0.028 0.000 0.865 184 P CB 0.091 31.767 31.700 -0.041 0.000 0.789 185 T N -3.382 111.162 114.554 -0.017 0.000 2.821 185 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 185 T C 1.749 176.424 174.700 -0.042 0.000 1.046 185 T CA 0.950 63.040 62.100 -0.018 0.000 1.139 185 T CB -0.976 67.895 68.868 0.005 0.000 0.871 185 T HN -0.114 nan 8.240 nan 0.000 0.454 186 I N 1.739 122.295 120.570 -0.023 0.000 2.286 186 I HA 0.033 4.203 4.170 -0.000 0.000 0.245 186 I C 2.799 178.865 176.117 -0.086 0.000 1.104 186 I CA 1.042 62.319 61.300 -0.039 0.000 1.397 186 I CB -1.175 36.864 38.000 0.065 0.000 1.072 186 I HN 0.321 nan 8.210 nan 0.000 0.417 187 R N 1.339 121.799 120.500 -0.066 0.000 2.091 187 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 187 R C 2.115 178.358 176.300 -0.095 0.000 1.136 187 R CA 1.634 57.680 56.100 -0.090 0.000 0.959 187 R CB -0.040 30.223 30.300 -0.061 0.000 0.856 187 R HN 0.404 nan 8.270 nan 0.000 0.437 188 E N -0.134 120.022 120.200 -0.072 0.000 2.077 188 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 188 E C 2.176 178.728 176.600 -0.081 0.000 0.989 188 E CA 1.108 57.469 56.400 -0.063 0.000 0.800 188 E CB -0.153 29.523 29.700 -0.041 0.000 0.746 188 E HN 0.316 nan 8.360 nan 0.000 0.452 189 R N 0.682 121.118 120.500 -0.106 0.000 2.070 189 R HA -0.149 4.191 4.340 -0.000 0.000 0.233 189 R C 2.254 178.462 176.300 -0.154 0.000 1.137 189 R CA 1.247 57.266 56.100 -0.135 0.000 0.945 189 R CB -0.061 30.098 30.300 -0.236 0.000 0.845 189 R HN 0.106 nan 8.270 nan 0.000 0.430 190 I N 1.547 122.001 120.570 -0.193 0.000 2.252 190 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 190 I C 2.028 178.014 176.117 -0.217 0.000 1.102 190 I CA 1.418 62.574 61.300 -0.240 0.000 1.385 190 I CB -1.264 36.529 38.000 -0.345 0.000 1.064 190 I HN 0.289 nan 8.210 nan 0.000 0.414 191 E N 1.047 121.147 120.200 -0.166 0.000 2.110 191 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 191 E C 2.297 178.828 176.600 -0.115 0.000 0.988 191 E CA 1.324 57.645 56.400 -0.131 0.000 0.804 191 E CB -0.087 29.558 29.700 -0.091 0.000 0.745 191 E HN 0.488 nan 8.360 nan 0.000 0.458 192 A N 0.982 123.741 122.820 -0.101 0.000 1.968 192 A HA -0.122 4.197 4.320 -0.000 0.000 0.217 192 A C 2.126 179.653 177.584 -0.095 0.000 1.169 192 A CA 0.958 52.950 52.037 -0.075 0.000 0.638 192 A CB -0.311 18.659 19.000 -0.050 0.000 0.812 192 A HN 0.122 nan 8.150 nan 0.000 0.446 193 M N -0.102 119.417 119.600 -0.136 0.000 2.086 193 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 193 M C 2.496 178.655 176.300 -0.235 0.000 1.067 193 M CA 2.100 57.301 55.300 -0.166 0.000 1.116 193 M CB -0.631 31.848 32.600 -0.202 0.000 1.348 193 M HN 0.703 nan 8.290 nan 0.000 0.407 194 T N -1.476 112.880 114.554 -0.332 0.000 2.867 194 T HA 0.003 4.353 4.350 -0.000 0.000 0.268 194 T C 1.770 176.388 174.700 -0.137 0.000 1.057 194 T CA 1.112 62.950 62.100 -0.436 0.000 1.136 194 T CB -0.495 68.097 68.868 -0.459 0.000 0.874 194 T HN 0.361 nan 8.240 nan 0.000 0.466 195 A N 1.784 124.549 122.820 -0.093 0.000 1.873 195 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 195 A C 2.321 179.896 177.584 -0.015 0.000 1.186 195 A CA 1.841 53.859 52.037 -0.032 0.000 0.616 195 A CB -0.862 18.118 19.000 -0.033 0.000 0.823 195 A HN 0.541 nan 8.150 nan 0.000 0.442 196 E N 0.168 120.349 120.200 -0.031 0.000 2.106 196 E HA -0.015 4.335 4.350 -0.000 0.000 0.192 196 E C 1.984 178.589 176.600 0.008 0.000 0.984 196 E CA 1.411 57.804 56.400 -0.012 0.000 0.806 196 E CB -0.427 29.262 29.700 -0.019 0.000 0.750 196 E HN 0.459 nan 8.360 nan 0.000 0.458 197 A N -0.115 122.706 122.820 0.002 0.000 1.902 197 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 197 A C 2.419 180.069 177.584 0.110 0.000 1.181 197 A CA 1.929 54.006 52.037 0.066 0.000 0.623 197 A CB -0.760 18.294 19.000 0.090 0.000 0.818 197 A HN 0.291 nan 8.150 nan 0.000 0.443 198 S N -0.523 115.245 115.700 0.114 0.000 2.368 198 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 198 S C 2.002 176.639 174.600 0.061 0.000 1.030 198 S CA 1.557 59.822 58.200 0.108 0.000 0.999 198 S CB -0.252 63.009 63.200 0.103 0.000 0.844 198 S HN 0.689 nan 8.310 nan 0.000 0.459 199 K N 1.105 121.530 120.400 0.042 0.000 2.057 199 K HA -0.024 4.296 4.320 -0.000 0.000 0.207 199 K C 1.410 178.027 176.600 0.029 0.000 1.049 199 K CA 1.095 57.399 56.287 0.028 0.000 0.931 199 K CB -0.174 32.336 32.500 0.018 0.000 0.714 199 K HN 0.322 nan 8.250 nan 0.000 0.440 200 L N 0.781 122.025 121.223 0.035 0.000 2.611 200 L HA 0.120 4.460 4.340 -0.000 0.000 0.229 200 L C 0.023 176.917 176.870 0.040 0.000 1.137 200 L CA 0.059 54.920 54.840 0.034 0.000 0.901 200 L CB -0.064 42.014 42.059 0.033 0.000 1.098 200 L HN 0.154 nan 8.230 nan 0.000 0.456 201 K N 0.930 121.359 120.400 0.047 0.000 3.096 201 K HA -0.167 4.153 4.320 -0.000 0.000 0.266 201 K C -0.333 176.299 176.600 0.054 0.000 1.043 201 K CA 0.551 56.865 56.287 0.045 0.000 0.758 201 K CB -1.569 30.948 32.500 0.028 0.000 1.260 201 K HN 0.323 nan 8.250 nan 0.000 0.481 202 I N 1.537 122.158 120.570 0.084 0.000 2.321 202 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 202 I C 0.616 176.819 176.117 0.142 0.000 0.998 202 I CA -0.761 60.600 61.300 0.103 0.000 1.227 202 I CB 1.060 39.127 38.000 0.111 0.000 1.368 202 I HN 0.034 nan 8.210 nan 0.000 0.466 203 D N 6.236 126.690 120.400 0.089 0.000 2.362 203 D HA 0.276 4.916 4.640 -0.000 0.000 0.242 203 D C -0.785 175.597 176.300 0.137 0.000 1.132 203 D CA 0.537 54.552 54.000 0.024 0.000 0.907 203 D CB 1.359 42.147 40.800 -0.021 0.000 1.195 203 D HN 0.405 nan 8.370 nan 0.000 0.429 204 Y N -1.107 119.251 120.300 0.096 0.000 2.625 204 Y HA 0.625 5.175 4.550 -0.000 0.000 0.338 204 Y C -1.856 174.118 175.900 0.124 0.000 1.123 204 Y CA -1.550 56.616 58.100 0.111 0.000 1.046 204 Y CB 1.066 39.550 38.460 0.039 0.000 1.299 204 Y HN 0.177 nan 8.280 nan 0.000 0.464 205 L N 2.807 124.223 121.223 0.321 0.000 2.409 205 L HA 0.636 4.976 4.340 -0.000 0.000 0.272 205 L C -1.844 175.136 176.870 0.182 0.000 0.980 205 L CA -0.825 54.146 54.840 0.219 0.000 0.826 205 L CB 1.713 43.910 42.059 0.230 0.000 1.268 205 L HN 0.799 nan 8.230 nan 0.000 0.407 206 L N 4.234 125.597 121.223 0.233 0.000 2.312 206 L HA 0.568 4.908 4.340 -0.000 0.000 0.281 206 L C -0.181 176.760 176.870 0.119 0.000 1.070 206 L CA -0.340 54.627 54.840 0.211 0.000 0.805 206 L CB 1.512 43.729 42.059 0.264 0.000 1.174 206 L HN 0.685 nan 8.230 nan 0.000 0.434 207 E N 3.357 123.551 120.200 -0.011 0.000 2.283 207 E HA 0.152 4.502 4.350 -0.000 0.000 0.258 207 E C -1.014 175.292 176.600 -0.490 0.000 0.893 207 E CA -0.571 55.732 56.400 -0.161 0.000 0.798 207 E CB 1.548 31.160 29.700 -0.146 0.000 1.242 207 E HN 0.582 nan 8.360 nan 0.000 0.414 208 E N 3.123 123.028 120.200 -0.491 0.000 2.360 208 E HA 0.117 4.467 4.350 -0.000 0.000 0.269 208 E C -0.953 175.488 176.600 -0.266 0.000 1.022 208 E CA 0.270 56.315 56.400 -0.592 0.000 0.887 208 E CB 1.287 30.867 29.700 -0.200 0.000 0.990 208 E HN 0.403 nan 8.360 nan 0.000 0.426 209 T N 3.941 118.379 114.554 -0.193 0.000 2.916 209 T HA 0.478 4.828 4.350 -0.000 0.000 0.292 209 T C -2.582 172.205 174.700 0.144 0.000 1.055 209 T CA -2.071 60.017 62.100 -0.021 0.000 1.009 209 T CB 1.427 70.281 68.868 -0.024 0.000 1.118 209 T HN 0.315 nan 8.240 nan 0.000 0.497 210 P HA 0.172 nan 4.420 nan 0.000 0.268 210 P C 0.241 177.788 177.300 0.411 0.000 1.208 210 P CA 0.200 63.437 63.100 0.229 0.000 0.777 210 P CB 0.400 32.205 31.700 0.175 0.000 0.875 211 E N 0.592 120.963 120.200 0.285 0.000 2.385 211 E HA -0.007 4.343 4.350 -0.000 0.000 0.194 211 E C 0.233 176.996 176.600 0.272 0.000 1.013 211 E CA 0.536 57.053 56.400 0.195 0.000 0.866 211 E CB 0.049 29.652 29.700 -0.162 0.000 0.832 211 E HN 0.401 nan 8.360 nan 0.000 0.500 212 N N 0.890 119.737 118.700 0.244 0.000 2.451 212 N HA 0.053 4.793 4.740 -0.000 0.000 0.271 212 N C -0.692 174.909 175.510 0.153 0.000 1.410 212 N CA 0.065 53.232 53.050 0.195 0.000 0.884 212 N CB 0.740 39.286 38.487 0.099 0.000 1.332 212 N HN -0.057 nan 8.380 nan 0.000 0.498 213 N N 1.025 119.823 118.700 0.163 0.000 2.722 213 N HA 0.247 4.987 4.740 -0.000 0.000 0.242 213 N C -2.307 173.106 175.510 -0.162 0.000 1.398 213 N CA -1.179 51.893 53.050 0.038 0.000 0.755 213 N CB 1.643 40.180 38.487 0.082 0.000 1.268 213 N HN -0.138 nan 8.380 nan 0.000 0.522 214 P HA -0.109 nan 4.420 nan 0.000 0.218 214 P C 1.120 178.212 177.300 -0.347 0.000 1.148 214 P CA 0.839 63.368 63.100 -0.952 0.000 0.822 214 P CB 0.148 31.365 31.700 -0.804 0.000 0.784 215 Y N 0.334 120.503 120.300 -0.219 0.000 2.114 215 Y HA -0.181 4.369 4.550 0.000 0.000 0.284 215 Y C 2.078 177.932 175.900 -0.076 0.000 1.143 215 Y CA 1.515 59.548 58.100 -0.111 0.000 1.135 215 Y CB -0.919 37.501 38.460 -0.068 0.000 0.980 215 Y HN -0.193 nan 8.280 nan 0.000 0.499 216 I N -0.891 119.643 120.570 -0.060 0.000 2.286 216 I HA -0.323 3.847 4.170 -0.000 0.000 0.248 216 I C 2.734 178.763 176.117 -0.147 0.000 1.115 216 I CA 1.671 62.907 61.300 -0.106 0.000 1.392 216 I CB -0.609 37.416 38.000 0.041 0.000 1.065 216 I HN 0.238 nan 8.210 nan 0.000 0.418 217 S N 0.432 116.072 115.700 -0.099 0.000 2.382 217 S HA -0.152 4.318 4.470 -0.000 0.000 0.228 217 S C 2.157 176.696 174.600 -0.102 0.000 1.027 217 S CA 1.395 59.569 58.200 -0.042 0.000 0.991 217 S CB -0.125 63.145 63.200 0.115 0.000 0.823 217 S HN 0.495 nan 8.310 nan 0.000 0.469 218 A N 0.881 123.595 122.820 -0.178 0.000 1.969 218 A HA -0.045 4.274 4.320 -0.000 0.000 0.218 218 A C 2.182 179.644 177.584 -0.204 0.000 1.169 218 A CA 1.141 53.075 52.037 -0.170 0.000 0.635 218 A CB -0.494 18.398 19.000 -0.181 0.000 0.810 218 A HN 0.512 nan 8.150 nan 0.000 0.445 219 Q N -0.262 119.354 119.800 -0.306 0.000 2.079 219 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 219 Q C 2.408 178.325 176.000 -0.138 0.000 0.974 219 Q CA 1.659 57.315 55.803 -0.245 0.000 0.840 219 Q CB -1.014 27.546 28.738 -0.297 0.000 0.898 219 Q HN 0.621 nan 8.270 nan 0.000 0.430 220 S N 0.498 116.124 115.700 -0.124 0.000 2.368 220 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 220 S C 1.947 176.489 174.600 -0.097 0.000 1.030 220 S CA 1.271 59.419 58.200 -0.086 0.000 0.999 220 S CB -0.117 63.038 63.200 -0.075 0.000 0.844 220 S HN 0.420 nan 8.310 nan 0.000 0.459 221 A N 1.804 124.549 122.820 -0.125 0.000 1.858 221 A HA 0.050 4.369 4.320 -0.000 0.000 0.216 221 A C 2.175 179.654 177.584 -0.174 0.000 1.190 221 A CA 1.347 53.281 52.037 -0.172 0.000 0.617 221 A CB -0.805 18.088 19.000 -0.178 0.000 0.827 221 A HN 0.524 nan 8.150 nan 0.000 0.443 222 L N 0.293 121.444 121.223 -0.121 0.000 2.141 222 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 222 L C 1.887 178.735 176.870 -0.036 0.000 1.094 222 L CA 1.497 56.296 54.840 -0.068 0.000 0.763 222 L CB -1.676 40.379 42.059 -0.006 0.000 0.908 222 L HN 0.398 nan 8.230 nan 0.000 0.437 223 N N 1.095 119.772 118.700 -0.039 0.000 2.205 223 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 223 N C 1.423 176.938 175.510 0.007 0.000 1.015 223 N CA 1.131 54.173 53.050 -0.013 0.000 0.862 223 N CB -0.034 38.442 38.487 -0.018 0.000 0.986 223 N HN 0.570 nan 8.380 nan 0.000 0.429 224 K N -0.518 119.892 120.400 0.016 0.000 2.387 224 K HA 0.252 4.572 4.320 -0.000 0.000 0.203 224 K C 1.317 178.004 176.600 0.144 0.000 1.030 224 K CA 0.020 56.361 56.287 0.090 0.000 1.099 224 K CB 0.344 32.947 32.500 0.172 0.000 0.863 224 K HN -0.046 nan 8.250 nan 0.000 0.529 225 S N 2.223 117.933 115.700 0.017 0.000 2.400 225 S HA -0.263 4.207 4.470 -0.000 0.000 0.232 225 S C 1.650 176.287 174.600 0.062 0.000 1.025 225 S CA 1.575 59.739 58.200 -0.060 0.000 0.993 225 S CB -0.819 62.221 63.200 -0.267 0.000 0.808 225 S HN 0.637 nan 8.310 nan 0.000 0.478 226 N N 1.492 120.226 118.700 0.057 0.000 2.573 226 N HA -0.100 4.640 4.740 -0.000 0.000 0.187 226 N C 1.416 176.904 175.510 -0.037 0.000 1.107 226 N CA 0.984 54.058 53.050 0.040 0.000 0.918 226 N CB -0.662 37.842 38.487 0.027 0.000 0.966 226 N HN 0.652 nan 8.380 nan 0.000 0.448 227 Q N -1.316 118.415 119.800 -0.115 0.000 2.392 227 Q HA 0.232 4.572 4.340 -0.000 0.000 0.203 227 Q C -0.669 174.900 176.000 -0.719 0.000 0.917 227 Q CA 0.249 55.800 55.803 -0.420 0.000 0.939 227 Q CB 0.257 28.635 28.738 -0.600 0.000 1.063 227 Q HN 0.330 nan 8.270 nan 0.000 0.516 228 F N -0.787 119.143 119.950 -0.033 0.000 2.593 228 F HA 0.267 4.794 4.527 -0.000 0.000 0.320 228 F C 0.633 176.448 175.800 0.024 0.000 1.060 228 F CA -1.059 56.927 58.000 -0.024 0.000 0.940 228 F CB 1.467 40.424 39.000 -0.071 0.000 1.268 228 F HN -0.201 nan 8.300 nan 0.000 0.475 229 D N 0.753 121.299 120.400 0.244 0.000 2.366 229 D HA 0.336 4.976 4.640 -0.000 0.000 0.205 229 D C 0.141 176.582 176.300 0.235 0.000 1.022 229 D CA 0.624 54.743 54.000 0.199 0.000 0.868 229 D CB 0.788 41.667 40.800 0.133 0.000 0.953 229 D HN 0.432 nan 8.370 nan 0.000 0.514 230 A N 0.306 123.258 122.820 0.221 0.000 2.612 230 A HA 0.684 5.004 4.320 -0.000 0.000 0.293 230 A C -1.549 176.063 177.584 0.047 0.000 1.075 230 A CA -0.596 51.549 52.037 0.180 0.000 0.680 230 A CB 1.410 20.488 19.000 0.130 0.000 1.279 230 A HN 0.008 nan 8.150 nan 0.000 0.411 231 I N 1.247 121.833 120.570 0.027 0.000 2.569 231 I HA 0.443 4.613 4.170 -0.000 0.000 0.290 231 I C -1.139 174.950 176.117 -0.046 0.000 1.088 231 I CA -0.306 60.925 61.300 -0.115 0.000 1.047 231 I CB 2.020 39.878 38.000 -0.236 0.000 1.237 231 I HN 0.507 nan 8.210 nan 0.000 0.421 232 I N 4.589 125.104 120.570 -0.093 0.000 2.406 232 I HA 0.405 4.575 4.170 -0.000 0.000 0.290 232 I C 0.053 176.096 176.117 -0.123 0.000 0.999 232 I CA -0.210 61.046 61.300 -0.072 0.000 1.124 232 I CB 2.220 40.179 38.000 -0.068 0.000 1.289 232 I HN 0.524 nan 8.210 nan 0.000 0.441 233 T N 3.563 118.045 114.554 -0.120 0.000 2.883 233 T HA 0.297 4.647 4.350 -0.000 0.000 0.284 233 T C 1.161 175.650 174.700 -0.352 0.000 1.041 233 T CA -0.478 61.499 62.100 -0.205 0.000 1.007 233 T CB 1.695 70.501 68.868 -0.102 0.000 1.220 233 T HN 0.403 nan 8.240 nan 0.000 0.552 234 V N 0.911 120.418 119.914 -0.679 0.000 2.392 234 V HA 0.100 4.219 4.120 -0.000 0.000 0.249 234 V C 0.547 176.149 176.094 -0.820 0.000 1.059 234 V CA 1.919 63.539 62.300 -1.133 0.000 1.051 234 V CB -1.414 29.001 31.823 -2.347 0.000 0.658 234 V HN 0.955 nan 8.190 nan 0.000 0.455 235 N N -2.382 116.042 118.700 -0.460 0.000 3.277 235 N HA 0.244 4.984 4.740 -0.000 0.000 0.278 235 N C -0.196 175.348 175.510 0.057 0.000 1.544 235 N CA -0.081 52.913 53.050 -0.093 0.000 0.869 235 N CB 0.181 38.686 38.487 0.031 0.000 1.584 235 N HN -0.074 nan 8.380 nan 0.000 0.564 236 D N -0.406 120.056 120.400 0.104 0.000 2.219 236 D HA -0.054 4.586 4.640 -0.000 0.000 0.205 236 D C 1.560 177.948 176.300 0.146 0.000 0.970 236 D CA 0.685 54.749 54.000 0.107 0.000 0.851 236 D CB 0.018 40.869 40.800 0.084 0.000 0.943 236 D HN 0.407 nan 8.370 nan 0.000 0.488 237 L N -0.053 121.293 121.223 0.206 0.000 2.056 237 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 237 L C 1.994 178.986 176.870 0.203 0.000 1.078 237 L CA 1.526 56.489 54.840 0.205 0.000 0.749 237 L CB -0.721 41.488 42.059 0.249 0.000 0.901 237 L HN -0.075 nan 8.230 nan 0.000 0.433 238 Y N -0.139 120.188 120.300 0.045 0.000 2.224 238 Y HA -0.149 4.401 4.550 0.000 0.000 0.289 238 Y C 2.570 178.472 175.900 0.005 0.000 1.146 238 Y CA 1.247 59.352 58.100 0.009 0.000 1.182 238 Y CB -1.101 37.320 38.460 -0.065 0.000 0.983 238 Y HN 0.307 nan 8.280 nan 0.000 0.524 239 A N -0.129 122.793 122.820 0.170 0.000 1.902 239 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 239 A C 2.471 180.112 177.584 0.095 0.000 1.181 239 A CA 1.737 53.840 52.037 0.109 0.000 0.623 239 A CB -1.197 17.853 19.000 0.084 0.000 0.818 239 A HN 0.383 nan 8.150 nan 0.000 0.443 240 A N -0.510 122.366 122.820 0.093 0.000 1.933 240 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 240 A C 1.955 179.579 177.584 0.068 0.000 1.175 240 A CA 1.665 53.750 52.037 0.079 0.000 0.628 240 A CB -0.386 18.665 19.000 0.085 0.000 0.814 240 A HN 0.469 nan 8.150 nan 0.000 0.444 241 E N -0.181 120.052 120.200 0.054 0.000 2.106 241 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 241 E C 1.959 178.579 176.600 0.034 0.000 0.984 241 E CA 0.819 57.240 56.400 0.035 0.000 0.806 241 E CB -0.298 29.389 29.700 -0.022 0.000 0.750 241 E HN 0.733 nan 8.360 nan 0.000 0.458 242 I N 0.811 121.411 120.570 0.050 0.000 2.252 242 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 242 I C 2.381 178.567 176.117 0.116 0.000 1.102 242 I CA 0.807 62.155 61.300 0.081 0.000 1.385 242 I CB -0.171 37.897 38.000 0.115 0.000 1.064 242 I HN 0.049 nan 8.210 nan 0.000 0.414 243 I N 0.611 121.238 120.570 0.094 0.000 2.226 243 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 243 I C 2.599 178.750 176.117 0.057 0.000 1.100 243 I CA 1.417 62.757 61.300 0.067 0.000 1.374 243 I CB -0.332 37.696 38.000 0.048 0.000 1.057 243 I HN 0.181 nan 8.210 nan 0.000 0.413 244 K N 0.726 121.161 120.400 0.060 0.000 2.057 244 K HA -0.257 4.063 4.320 -0.000 0.000 0.207 244 K C 2.090 178.727 176.600 0.062 0.000 1.049 244 K CA 1.638 57.960 56.287 0.059 0.000 0.931 244 K CB 0.040 32.581 32.500 0.069 0.000 0.714 244 K HN 0.050 nan 8.250 nan 0.000 0.440 245 E N 0.409 120.644 120.200 0.060 0.000 2.107 245 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 245 E C 1.563 178.203 176.600 0.066 0.000 0.982 245 E CA 1.308 57.738 56.400 0.050 0.000 0.809 245 E CB -0.159 29.540 29.700 -0.003 0.000 0.756 245 E HN 0.359 nan 8.360 nan 0.000 0.459 246 A N 0.895 123.771 122.820 0.093 0.000 1.908 246 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 246 A C 2.056 179.672 177.584 0.054 0.000 1.181 246 A CA 1.846 53.947 52.037 0.107 0.000 0.627 246 A CB -0.437 18.627 19.000 0.107 0.000 0.818 246 A HN 0.215 nan 8.150 nan 0.000 0.445 247 K N -0.682 119.741 120.400 0.038 0.000 2.148 247 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 247 K C 2.194 178.814 176.600 0.032 0.000 1.050 247 K CA 1.162 57.465 56.287 0.026 0.000 0.942 247 K CB -0.151 32.363 32.500 0.023 0.000 0.724 247 K HN 0.405 nan 8.250 nan 0.000 0.446 248 R N 0.546 121.071 120.500 0.043 0.000 2.148 248 R HA -0.048 4.292 4.340 -0.000 0.000 0.227 248 R C 1.604 177.928 176.300 0.040 0.000 1.103 248 R CA 0.976 57.102 56.100 0.043 0.000 0.983 248 R CB -0.032 30.302 30.300 0.055 0.000 0.874 248 R HN 0.144 nan 8.270 nan 0.000 0.451 249 R N 0.622 121.149 120.500 0.045 0.000 2.388 249 R HA 0.141 4.481 4.340 -0.000 0.000 0.247 249 R C -0.179 176.145 176.300 0.040 0.000 0.931 249 R CA -0.176 55.951 56.100 0.045 0.000 1.082 249 R CB 0.180 30.514 30.300 0.057 0.000 1.135 249 R HN 0.163 nan 8.270 nan 0.000 0.525 250 N N 1.041 119.759 118.700 0.031 0.000 2.740 250 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 250 N C -0.851 174.670 175.510 0.017 0.000 1.062 250 N CA 0.960 54.022 53.050 0.020 0.000 0.704 250 N CB -1.193 37.305 38.487 0.018 0.000 0.968 250 N HN 0.290 nan 8.380 nan 0.000 0.547 251 L N -0.094 121.141 121.223 0.020 0.000 2.330 251 L HA 0.467 4.807 4.340 -0.000 0.000 0.271 251 L C 0.591 177.423 176.870 -0.064 0.000 1.013 251 L CA -0.691 54.152 54.840 0.006 0.000 0.816 251 L CB 1.508 43.613 42.059 0.077 0.000 1.287 251 L HN -0.189 nan 8.230 nan 0.000 0.435 252 K N 2.971 123.299 120.400 -0.119 0.000 2.203 252 K HA 0.651 4.971 4.320 -0.000 0.000 0.251 252 K C -1.006 175.405 176.600 -0.315 0.000 0.944 252 K CA -0.539 55.650 56.287 -0.163 0.000 0.829 252 K CB 2.702 35.142 32.500 -0.100 0.000 1.125 252 K HN 0.434 nan 8.250 nan 0.000 0.430 253 I N 3.797 124.186 120.570 -0.302 0.000 2.465 253 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 253 I C -1.433 174.572 176.117 -0.186 0.000 1.014 253 I CA -1.987 59.088 61.300 -0.374 0.000 1.093 253 I CB 2.506 40.276 38.000 -0.383 0.000 1.267 253 I HN 0.363 nan 8.210 nan 0.000 0.431 254 P HA 0.035 nan 4.420 nan 0.000 0.249 254 P C 0.320 177.542 177.300 -0.130 0.000 1.229 254 P CA 0.448 63.461 63.100 -0.144 0.000 0.788 254 P CB 0.315 31.979 31.700 -0.059 0.000 1.072 255 D N 1.013 121.338 120.400 -0.125 0.000 2.160 255 D HA -0.204 4.435 4.640 -0.000 0.000 0.189 255 D C 1.643 177.906 176.300 -0.062 0.000 1.003 255 D CA 1.602 55.554 54.000 -0.079 0.000 0.846 255 D CB -0.541 40.216 40.800 -0.071 0.000 0.949 255 D HN 0.203 nan 8.370 nan 0.000 0.446 256 D N -1.033 119.296 120.400 -0.119 0.000 2.213 256 D HA 0.066 4.706 4.640 -0.000 0.000 0.205 256 D C 0.270 176.658 176.300 0.148 0.000 0.961 256 D CA 0.581 54.580 54.000 -0.002 0.000 0.853 256 D CB 0.446 41.257 40.800 0.017 0.000 0.967 256 D HN 0.327 nan 8.370 nan 0.000 0.496 257 F N -1.034 118.936 119.950 0.033 0.000 2.708 257 F HA 0.368 4.895 4.527 -0.000 0.000 0.309 257 F C -0.921 174.897 175.800 0.030 0.000 1.120 257 F CA -1.314 56.711 58.000 0.042 0.000 0.978 257 F CB 0.651 39.687 39.000 0.060 0.000 1.283 257 F HN -0.417 nan 8.300 nan 0.000 0.439 258 Q N 1.917 121.864 119.800 0.244 0.000 2.312 258 Q HA 0.651 4.991 4.340 -0.000 0.000 0.236 258 Q C -1.517 174.634 176.000 0.251 0.000 0.965 258 Q CA -0.990 54.900 55.803 0.145 0.000 0.894 258 Q CB 2.120 30.918 28.738 0.100 0.000 1.225 258 Q HN 0.722 nan 8.270 nan 0.000 0.478 259 L N 1.195 122.508 121.223 0.150 0.000 2.431 259 L HA 0.568 4.908 4.340 -0.000 0.000 0.266 259 L C -1.740 175.175 176.870 0.076 0.000 0.978 259 L CA -0.622 54.312 54.840 0.158 0.000 0.822 259 L CB 2.280 44.450 42.059 0.185 0.000 1.310 259 L HN 0.387 nan 8.230 nan 0.000 0.409 260 V N 4.465 124.412 119.914 0.055 0.000 2.638 260 V HA 0.893 5.013 4.120 -0.000 0.000 0.306 260 V C 0.397 176.506 176.094 0.024 0.000 1.052 260 V CA 0.104 62.421 62.300 0.029 0.000 0.885 260 V CB 1.305 33.141 31.823 0.021 0.000 0.999 260 V HN 0.956 nan 8.190 nan 0.000 0.424 261 G N 2.064 110.879 108.800 0.025 0.000 3.039 261 G HA2 0.674 4.634 3.960 -0.000 0.000 0.159 261 G HA3 0.674 4.634 3.960 -0.000 0.000 0.159 261 G C -1.826 173.127 174.900 0.088 0.000 1.284 261 G CA -0.492 44.629 45.100 0.034 0.000 0.996 261 G HN 0.544 nan 8.290 nan 0.000 0.592 262 Y N -1.515 118.735 120.300 -0.084 0.000 2.521 262 Y HA 0.414 4.964 4.550 -0.000 0.000 0.328 262 Y C -0.322 175.539 175.900 -0.065 0.000 1.151 262 Y CA -0.101 57.945 58.100 -0.090 0.000 1.054 262 Y CB 2.166 40.538 38.460 -0.146 0.000 1.338 262 Y HN 0.649 nan 8.280 nan 0.000 0.453 263 D N 1.058 121.393 120.400 -0.108 0.000 1.693 263 D HA -0.212 4.428 4.640 -0.000 0.000 0.249 263 D C -0.202 176.082 176.300 -0.027 0.000 0.851 263 D CA 1.251 55.243 54.000 -0.013 0.000 1.265 263 D CB -0.993 39.851 40.800 0.074 0.000 1.446 263 D HN 0.543 nan 8.370 nan 0.000 0.757 264 N N 1.146 119.818 118.700 -0.046 0.000 2.780 264 N HA -0.183 4.557 4.740 -0.000 0.000 0.247 264 N C -0.728 174.790 175.510 0.014 0.000 1.076 264 N CA 1.042 54.072 53.050 -0.033 0.000 0.688 264 N CB -1.219 37.237 38.487 -0.052 0.000 0.957 264 N HN 0.532 nan 8.380 nan 0.000 0.551 265 N N 0.782 119.508 118.700 0.043 0.000 2.453 265 N HA 0.010 4.750 4.740 -0.000 0.000 0.253 265 N C 1.668 177.211 175.510 0.056 0.000 1.252 265 N CA 0.167 53.263 53.050 0.076 0.000 0.917 265 N CB 0.407 38.957 38.487 0.105 0.000 1.117 265 N HN 0.479 nan 8.380 nan 0.000 0.442 266 I N 2.748 123.364 120.570 0.077 0.000 2.502 266 I HA -0.276 3.894 4.170 -0.000 0.000 0.258 266 I C 1.970 178.142 176.117 0.093 0.000 1.172 266 I CA 0.840 62.186 61.300 0.076 0.000 1.430 266 I CB 0.052 38.142 38.000 0.149 0.000 1.086 266 I HN 0.556 nan 8.210 nan 0.000 0.440 267 L N 0.625 121.930 121.223 0.136 0.000 2.127 267 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 267 L C 2.479 179.397 176.870 0.079 0.000 1.089 267 L CA 1.820 56.763 54.840 0.172 0.000 0.757 267 L CB -0.979 41.165 42.059 0.142 0.000 0.899 267 L HN 0.372 nan 8.230 nan 0.000 0.434 268 C N -0.069 119.236 119.300 0.007 0.000 2.403 268 C HA -0.121 4.339 4.460 -0.000 0.000 0.277 268 C C 2.518 177.448 174.990 -0.099 0.000 1.248 268 C CA 0.912 59.911 59.018 -0.032 0.000 1.762 268 C CB -2.107 25.608 27.740 -0.041 0.000 2.014 268 C HN 0.754 nan 8.230 nan 0.000 0.486 269 G N -2.525 106.122 108.800 -0.255 0.000 2.985 269 G HA2 0.057 4.017 3.960 -0.000 0.000 0.209 269 G HA3 0.057 4.017 3.960 -0.000 0.000 0.209 269 G C 0.930 175.606 174.900 -0.374 0.000 1.165 269 G CA 0.157 45.042 45.100 -0.357 0.000 0.776 269 G HN 0.672 nan 8.290 nan 0.000 0.541 270 Y N 0.731 121.041 120.300 0.016 0.000 2.445 270 Y HA 0.165 4.715 4.550 -0.000 0.000 0.247 270 Y C 1.750 177.659 175.900 0.016 0.000 1.129 270 Y CA -0.114 57.996 58.100 0.016 0.000 1.251 270 Y CB 0.603 39.074 38.460 0.020 0.000 1.176 270 Y HN 0.136 nan 8.280 nan 0.000 0.522 271 T N -1.702 112.930 114.554 0.130 0.000 2.824 271 T HA 0.516 4.866 4.350 -0.000 0.000 0.277 271 T C 0.106 174.837 174.700 0.053 0.000 0.975 271 T CA -0.717 61.435 62.100 0.086 0.000 0.966 271 T CB 1.798 70.706 68.868 0.067 0.000 1.054 271 T HN -0.071 nan 8.240 nan 0.000 0.533 272 S N 2.837 118.560 115.700 0.038 0.000 2.789 272 S HA 0.461 4.931 4.470 -0.000 0.000 0.286 272 S C -2.560 172.043 174.600 0.004 0.000 1.153 272 S CA -0.939 57.272 58.200 0.019 0.000 1.084 272 S CB 1.294 64.506 63.200 0.021 0.000 1.036 272 S HN 0.755 nan 8.310 nan 0.000 0.484 273 P HA 0.169 nan 4.420 nan 0.000 0.272 273 P C 0.012 177.311 177.300 -0.003 0.000 1.230 273 P CA -0.316 62.777 63.100 -0.012 0.000 0.788 273 P CB 0.215 31.897 31.700 -0.030 0.000 0.949 274 T N -0.655 113.894 114.554 -0.009 0.000 2.900 274 T HA 0.334 4.684 4.350 -0.000 0.000 0.307 274 T C 0.649 175.340 174.700 -0.013 0.000 1.065 274 T CA -0.525 61.566 62.100 -0.015 0.000 1.105 274 T CB -0.052 68.795 68.868 -0.034 0.000 0.979 274 T HN 0.219 nan 8.240 nan 0.000 0.544 275 I N 2.173 122.735 120.570 -0.012 0.000 2.325 275 I HA 0.191 4.361 4.170 -0.000 0.000 0.291 275 I C 0.670 176.776 176.117 -0.017 0.000 1.019 275 I CA -0.555 60.743 61.300 -0.004 0.000 1.302 275 I CB 1.214 39.222 38.000 0.013 0.000 1.401 275 I HN 0.647 nan 8.210 nan 0.000 0.485 276 S N 4.166 119.858 115.700 -0.013 0.000 2.549 276 S HA 0.396 4.865 4.470 -0.000 0.000 0.279 276 S C 0.114 174.696 174.600 -0.030 0.000 1.321 276 S CA -0.117 58.069 58.200 -0.023 0.000 1.054 276 S CB 1.102 64.294 63.200 -0.013 0.000 0.899 276 S HN 0.783 nan 8.310 nan 0.000 0.497 277 T N 1.785 116.303 114.554 -0.059 0.000 2.648 277 T HA 0.525 4.875 4.350 -0.000 0.000 0.304 277 T C -1.947 172.645 174.700 -0.179 0.000 1.312 277 T CA -0.636 61.405 62.100 -0.099 0.000 1.023 277 T CB 0.509 69.326 68.868 -0.085 0.000 1.612 277 T HN 0.318 nan 8.240 nan 0.000 0.487 278 I N 3.061 123.420 120.570 -0.352 0.000 2.418 278 I HA 0.378 4.548 4.170 -0.000 0.000 0.287 278 I C -0.521 175.323 176.117 -0.454 0.000 1.008 278 I CA -0.656 60.349 61.300 -0.492 0.000 1.104 278 I CB 1.496 38.931 38.000 -0.943 0.000 1.264 278 I HN 0.670 nan 8.210 nan 0.000 0.438 279 D N 5.734 125.987 120.400 -0.245 0.000 2.317 279 D HA 0.157 4.797 4.640 -0.000 0.000 0.252 279 D C 0.629 176.870 176.300 -0.098 0.000 1.174 279 D CA 0.050 53.968 54.000 -0.136 0.000 0.866 279 D CB 1.287 42.043 40.800 -0.074 0.000 1.127 279 D HN 0.469 nan 8.370 nan 0.000 0.467 280 Q N 2.354 122.145 119.800 -0.015 0.000 2.403 280 Q HA 0.033 4.372 4.340 -0.000 0.000 0.203 280 Q C -0.131 175.950 176.000 0.135 0.000 0.932 280 Q CA -0.197 55.671 55.803 0.108 0.000 0.945 280 Q CB 0.101 29.006 28.738 0.279 0.000 1.045 280 Q HN 0.478 nan 8.270 nan 0.000 0.511 281 N N 0.931 119.675 118.700 0.074 0.000 2.725 281 N HA -0.148 4.592 4.740 -0.000 0.000 0.251 281 N C -2.000 173.524 175.510 0.023 0.000 1.031 281 N CA 0.709 53.783 53.050 0.040 0.000 0.720 281 N CB -0.568 37.937 38.487 0.028 0.000 0.930 281 N HN 0.365 nan 8.380 nan 0.000 0.543 282 P HA -0.218 nan 4.420 nan 0.000 0.216 282 P C 1.443 178.635 177.300 -0.181 0.000 1.150 282 P CA 1.273 64.259 63.100 -0.191 0.000 0.837 282 P CB 0.284 31.779 31.700 -0.342 0.000 0.786 283 K N -0.385 119.952 120.400 -0.104 0.000 2.063 283 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 283 K C 2.193 178.749 176.600 -0.072 0.000 1.048 283 K CA 1.071 57.305 56.287 -0.089 0.000 0.928 283 K CB -0.616 31.855 32.500 -0.048 0.000 0.713 283 K HN -0.028 nan 8.250 nan 0.000 0.442 284 L N 1.468 122.666 121.223 -0.041 0.000 2.093 284 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 284 L C 1.882 178.738 176.870 -0.023 0.000 1.085 284 L CA 1.371 56.202 54.840 -0.015 0.000 0.755 284 L CB -0.207 41.855 42.059 0.004 0.000 0.904 284 L HN 0.244 nan 8.230 nan 0.000 0.435 285 I N -0.682 119.860 120.570 -0.047 0.000 2.208 285 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 285 I C 2.419 178.476 176.117 -0.101 0.000 1.097 285 I CA 1.388 62.659 61.300 -0.047 0.000 1.363 285 I CB -1.047 36.914 38.000 -0.065 0.000 1.051 285 I HN 0.421 nan 8.210 nan 0.000 0.413 286 G N -0.077 108.619 108.800 -0.173 0.000 2.404 286 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.215 286 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.215 286 G C 1.546 176.360 174.900 -0.144 0.000 1.174 286 G CA 0.361 45.336 45.100 -0.208 0.000 0.780 286 G HN 0.393 nan 8.290 nan 0.000 0.537 287 Q N -0.211 119.529 119.800 -0.100 0.000 2.096 287 Q HA -0.095 4.245 4.340 -0.000 0.000 0.204 287 Q C 2.838 178.816 176.000 -0.037 0.000 0.982 287 Q CA 1.835 57.583 55.803 -0.092 0.000 0.850 287 Q CB -0.366 28.373 28.738 0.003 0.000 0.901 287 Q HN 0.421 nan 8.270 nan 0.000 0.422 288 T N 0.850 115.429 114.554 0.043 0.000 2.821 288 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 288 T C 1.942 176.669 174.700 0.044 0.000 1.046 288 T CA 1.092 63.249 62.100 0.095 0.000 1.139 288 T CB -0.290 68.617 68.868 0.066 0.000 0.871 288 T HN 0.396 nan 8.240 nan 0.000 0.454 289 A N 1.565 124.382 122.820 -0.005 0.000 1.908 289 A HA 0.104 4.423 4.320 -0.000 0.000 0.218 289 A C 2.642 180.199 177.584 -0.045 0.000 1.181 289 A CA 1.887 53.923 52.037 -0.002 0.000 0.627 289 A CB -1.102 17.896 19.000 -0.003 0.000 0.818 289 A HN 0.514 nan 8.150 nan 0.000 0.445 290 A N -1.227 121.522 122.820 -0.119 0.000 1.873 290 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 290 A C 2.076 179.556 177.584 -0.173 0.000 1.186 290 A CA 1.560 53.480 52.037 -0.194 0.000 0.616 290 A CB -0.894 17.933 19.000 -0.289 0.000 0.823 290 A HN 0.643 nan 8.150 nan 0.000 0.442 291 H N -0.361 118.681 119.070 -0.047 0.000 2.353 291 H HA -0.035 4.521 4.556 -0.000 0.000 0.300 291 H C 2.258 177.566 175.328 -0.033 0.000 1.090 291 H CA 1.579 57.605 56.048 -0.035 0.000 1.327 291 H CB -0.129 29.619 29.762 -0.023 0.000 1.383 291 H HN 0.283 nan 8.280 nan 0.000 0.508 292 R N 0.616 121.172 120.500 0.093 0.000 2.120 292 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 292 R C 2.469 178.775 176.300 0.009 0.000 1.123 292 R CA 0.363 56.489 56.100 0.044 0.000 0.975 292 R CB -0.979 29.342 30.300 0.035 0.000 0.866 292 R HN 0.249 nan 8.270 nan 0.000 0.446 293 L N 0.887 122.097 121.223 -0.021 0.000 2.056 293 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 293 L C 2.119 178.948 176.870 -0.067 0.000 1.078 293 L CA 1.466 56.273 54.840 -0.055 0.000 0.749 293 L CB -0.472 41.527 42.059 -0.100 0.000 0.901 293 L HN 0.054 nan 8.230 nan 0.000 0.433 294 L N -0.573 120.609 121.223 -0.069 0.000 2.079 294 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 294 L C 2.217 179.086 176.870 -0.002 0.000 1.081 294 L CA 1.245 56.055 54.840 -0.050 0.000 0.752 294 L CB -0.863 41.189 42.059 -0.012 0.000 0.896 294 L HN 0.316 nan 8.230 nan 0.000 0.433 295 D N 0.138 120.546 120.400 0.014 0.000 2.117 295 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 295 D C 2.406 178.710 176.300 0.006 0.000 0.987 295 D CA 1.143 55.153 54.000 0.016 0.000 0.829 295 D CB -0.154 40.658 40.800 0.019 0.000 0.961 295 D HN 0.270 nan 8.370 nan 0.000 0.460 296 L N 0.074 121.296 121.223 -0.002 0.000 2.083 296 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 296 L C 2.424 179.291 176.870 -0.005 0.000 1.083 296 L CA 0.844 55.682 54.840 -0.004 0.000 0.752 296 L CB -0.284 41.770 42.059 -0.009 0.000 0.899 296 L HN 0.003 nan 8.230 nan 0.000 0.433 297 M N -1.484 118.108 119.600 -0.013 0.000 2.630 297 M HA -0.068 4.412 4.480 -0.000 0.000 0.254 297 M C 1.202 177.511 176.300 0.015 0.000 1.092 297 M CA 0.806 56.103 55.300 -0.005 0.000 1.087 297 M CB 0.051 32.638 32.600 -0.023 0.000 1.453 297 M HN 0.045 nan 8.290 nan 0.000 0.509 298 S N -0.454 115.255 115.700 0.014 0.000 2.602 298 S HA 0.365 4.835 4.470 -0.000 0.000 0.240 298 S C 1.162 175.770 174.600 0.015 0.000 0.992 298 S CA 0.321 58.534 58.200 0.020 0.000 0.971 298 S CB 0.555 63.770 63.200 0.024 0.000 0.855 298 S HN 0.692 nan 8.310 nan 0.000 0.481 299 G N 2.445 111.252 108.800 0.011 0.000 2.176 299 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.253 299 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.253 299 G C -0.271 174.633 174.900 0.008 0.000 0.979 299 G CA -0.536 44.569 45.100 0.009 0.000 0.641 299 G HN 0.478 nan 8.290 nan 0.000 0.530 300 N N 0.856 119.560 118.700 0.008 0.000 2.401 300 N HA 0.190 4.930 4.740 -0.000 0.000 0.255 300 N C 0.925 176.438 175.510 0.006 0.000 1.110 300 N CA 0.029 53.083 53.050 0.006 0.000 0.949 300 N CB 0.394 38.885 38.487 0.007 0.000 1.110 300 N HN 0.520 nan 8.380 nan 0.000 0.490 301 N N -0.106 118.597 118.700 0.006 0.000 2.461 301 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 301 N C 0.393 175.906 175.510 0.006 0.000 1.134 301 N CA -0.068 52.986 53.050 0.006 0.000 0.878 301 N CB 0.293 38.785 38.487 0.007 0.000 0.972 301 N HN 0.331 nan 8.380 nan 0.000 0.456 302 S N 0.758 116.461 115.700 0.005 0.000 2.558 302 S HA -0.027 4.443 4.470 -0.000 0.000 0.293 302 S C 1.218 175.820 174.600 0.004 0.000 1.292 302 S CA 0.016 58.218 58.200 0.004 0.000 1.063 302 S CB 0.528 63.730 63.200 0.003 0.000 0.831 302 S HN 0.383 nan 8.310 nan 0.000 0.499 303 T N 2.048 116.603 114.554 0.003 0.000 3.174 303 T HA 0.227 4.577 4.350 -0.000 0.000 0.269 303 T C 0.477 175.175 174.700 -0.003 0.000 1.017 303 T CA -0.676 61.425 62.100 0.001 0.000 0.899 303 T CB -0.273 68.596 68.868 0.001 0.000 1.077 303 T HN 0.810 nan 8.240 nan 0.000 0.552 304 R N 1.471 121.970 120.500 -0.001 0.000 2.679 304 R HA 0.275 4.615 4.340 -0.000 0.000 0.268 304 R C -0.713 175.586 176.300 -0.001 0.000 1.044 304 R CA -0.484 55.615 56.100 -0.002 0.000 1.105 304 R CB 0.072 30.372 30.300 -0.000 0.000 0.989 304 R HN 0.014 nan 8.270 nan 0.000 0.447 305 N N 0.814 119.512 118.700 -0.002 0.000 2.524 305 N HA 0.128 4.867 4.740 -0.000 0.000 0.283 305 N C -0.956 174.559 175.510 0.008 0.000 1.142 305 N CA -0.457 52.593 53.050 0.001 0.000 0.984 305 N CB 1.785 40.270 38.487 -0.004 0.000 1.155 305 N HN 0.520 nan 8.380 nan 0.000 0.467 306 S N 1.365 117.074 115.700 0.016 0.000 2.457 306 S HA 0.437 4.907 4.470 -0.000 0.000 0.289 306 S C 0.084 174.699 174.600 0.026 0.000 1.163 306 S CA -0.676 57.536 58.200 0.021 0.000 1.078 306 S CB 0.421 63.638 63.200 0.029 0.000 0.987 306 S HN 0.266 nan 8.310 nan 0.000 0.482 307 I N 4.753 125.336 120.570 0.022 0.000 2.312 307 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 307 I C -0.256 175.879 176.117 0.030 0.000 1.008 307 I CA -0.615 60.701 61.300 0.026 0.000 1.226 307 I CB 0.685 38.696 38.000 0.019 0.000 1.371 307 I HN 0.411 nan 8.210 nan 0.000 0.468 308 I N 4.758 125.354 120.570 0.043 0.000 2.331 308 I HA 0.208 4.378 4.170 -0.000 0.000 0.292 308 I C 0.513 176.655 176.117 0.042 0.000 0.998 308 I CA -0.480 60.846 61.300 0.043 0.000 1.267 308 I CB 0.969 39.003 38.000 0.056 0.000 1.386 308 I HN 0.465 nan 8.210 nan 0.000 0.476 309 D N 5.135 125.552 120.400 0.028 0.000 2.378 309 D HA 0.299 4.939 4.640 -0.000 0.000 0.238 309 D C -0.445 175.868 176.300 0.022 0.000 1.180 309 D CA 0.151 54.164 54.000 0.021 0.000 0.895 309 D CB 1.137 41.943 40.800 0.009 0.000 1.192 309 D HN 0.349 nan 8.370 nan 0.000 0.438 310 V N 0.092 120.012 119.914 0.010 0.000 2.769 310 V HA 0.666 4.785 4.120 -0.000 0.000 0.312 310 V C -0.601 175.471 176.094 -0.037 0.000 1.061 310 V CA -0.937 61.355 62.300 -0.013 0.000 0.931 310 V CB 1.634 33.451 31.823 -0.011 0.000 1.010 310 V HN 0.420 nan 8.190 nan 0.000 0.433 311 L N 4.378 125.562 121.223 -0.064 0.000 2.349 311 L HA 0.613 4.953 4.340 -0.000 0.000 0.278 311 L C -2.551 174.265 176.870 -0.089 0.000 0.996 311 L CA -1.766 53.038 54.840 -0.061 0.000 0.825 311 L CB 2.716 44.747 42.059 -0.047 0.000 1.243 311 L HN 0.481 nan 8.230 nan 0.000 0.412 312 P HA 0.311 nan 4.420 nan 0.000 0.280 312 P C -0.845 176.415 177.300 -0.065 0.000 1.244 312 P CA -0.100 62.952 63.100 -0.079 0.000 0.784 312 P CB 1.497 33.165 31.700 -0.053 0.000 0.913 313 I N 3.510 124.037 120.570 -0.072 0.000 2.411 313 I HA 0.273 4.443 4.170 -0.000 0.000 0.284 313 I C 0.542 176.630 176.117 -0.048 0.000 1.012 313 I CA -0.757 60.509 61.300 -0.058 0.000 1.119 313 I CB 1.701 39.663 38.000 -0.064 0.000 1.261 313 I HN 0.064 nan 8.210 nan 0.000 0.448 314 K N 7.246 127.624 120.400 -0.037 0.000 2.312 314 K HA 0.512 4.831 4.320 -0.000 0.000 0.287 314 K C -0.255 176.328 176.600 -0.029 0.000 1.062 314 K CA -0.448 55.822 56.287 -0.028 0.000 0.934 314 K CB 1.315 33.802 32.500 -0.022 0.000 1.027 314 K HN 0.553 nan 8.250 nan 0.000 0.478 315 R N 1.046 121.530 120.500 -0.027 0.000 3.150 315 R HA 0.174 4.514 4.340 -0.000 0.000 0.236 315 R C 0.239 176.526 176.300 -0.022 0.000 1.469 315 R CA -0.954 55.129 56.100 -0.028 0.000 1.045 315 R CB 0.495 30.774 30.300 -0.034 0.000 1.481 315 R HN 0.487 nan 8.270 nan 0.000 0.506 316 D N 0.678 121.065 120.400 -0.022 0.000 2.264 316 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 316 D C 1.569 177.855 176.300 -0.024 0.000 0.966 316 D CA 1.461 55.448 54.000 -0.022 0.000 0.864 316 D CB -0.122 40.665 40.800 -0.022 0.000 0.933 316 D HN 0.448 nan 8.370 nan 0.000 0.499 317 S N -0.366 115.323 115.700 -0.019 0.000 2.507 317 S HA -0.116 4.354 4.470 -0.000 0.000 0.235 317 S C 1.811 176.405 174.600 -0.010 0.000 0.988 317 S CA 1.573 59.762 58.200 -0.018 0.000 0.944 317 S CB -0.306 62.894 63.200 0.001 0.000 0.762 317 S HN 0.371 nan 8.310 nan 0.000 0.526 318 T N -1.702 112.849 114.554 -0.006 0.000 3.058 318 T HA 0.268 4.618 4.350 -0.000 0.000 0.247 318 T C 1.459 176.157 174.700 -0.004 0.000 0.987 318 T CA 0.012 62.114 62.100 0.003 0.000 1.062 318 T CB -0.159 68.714 68.868 0.007 0.000 1.048 318 T HN 0.163 nan 8.240 nan 0.000 0.468 319 E N 1.851 122.045 120.200 -0.009 0.000 2.285 319 E HA 0.339 4.689 4.350 -0.000 0.000 0.194 319 E C 1.498 178.089 176.600 -0.014 0.000 0.997 319 E CA 0.880 57.273 56.400 -0.010 0.000 0.845 319 E CB -0.504 29.189 29.700 -0.012 0.000 0.782 319 E HN 0.793 nan 8.360 nan 0.000 0.491 320 G N 0.000 108.788 108.800 -0.020 0.000 5.446 320 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 320 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 320 G CA 0.000 45.085 45.100 -0.024 0.000 0.502 320 G HN 0.000 nan 8.290 nan 0.000 0.925