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 2vsi_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMIYAGILAG GTXXXXXXXX XPKQFLELGD RPILIHTIEK FVLEPSIEKI DATA SEQUENCE VVGVHGDWVS HAEDLVDKYL PLYKERIIIT KGGADRNTSI KNIIEAIDAY DATA SEQUENCE RPLTPEDIVV THDSVRPFIT LRMIQDNIQL AQNHDAVDTV VEAVDTIVES DATA SEQUENCE TNGQFITDIP NRAHLYQGQT PQTFRCKDFM DLYGSLSDEE KEILTDACKI DATA SEQUENCE FVIKGKDVAL AKGEYSNLKI TTVTDLKIAK SMIE 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.347 175.328 0.032 0.000 0.993 0 H CA 0.000 56.076 56.048 0.046 0.000 1.023 0 H CB 0.000 29.794 29.762 0.053 0.000 1.292 1 M N 2.307 121.948 119.600 0.069 0.000 2.368 1 M HA 0.457 5.008 4.480 0.118 0.000 0.311 1 M C -0.341 175.956 176.300 -0.005 0.000 1.168 1 M CA -0.532 54.733 55.300 -0.059 0.000 1.044 1 M CB 1.227 33.834 32.600 0.012 0.000 1.506 1 M HN 0.600 nan 8.290 nan 0.000 0.475 2 I N 0.638 121.083 120.570 -0.207 0.000 2.545 2 I HA 0.407 4.648 4.170 0.118 0.000 0.292 2 I C -1.388 174.539 176.117 -0.317 0.000 1.040 2 I CA -0.657 60.587 61.300 -0.094 0.000 1.068 2 I CB 1.889 39.855 38.000 -0.056 0.000 1.251 2 I HN 0.494 nan 8.210 nan 0.000 0.424 3 Y N 3.035 123.334 120.300 -0.002 0.000 2.598 3 Y HA 0.779 5.399 4.550 0.117 0.000 0.340 3 Y C 0.184 176.036 175.900 -0.081 0.000 1.038 3 Y CA -1.017 57.055 58.100 -0.046 0.000 1.100 3 Y CB 1.891 40.320 38.460 -0.052 0.000 1.281 3 Y HN 0.541 nan 8.280 nan 0.000 0.488 4 A N 0.384 123.218 122.820 0.023 0.000 2.304 4 A HA 0.724 5.115 4.320 0.118 0.000 0.323 4 A C -0.122 177.327 177.584 -0.225 0.000 1.195 4 A CA -0.334 51.588 52.037 -0.192 0.000 0.826 4 A CB 0.258 18.996 19.000 -0.438 0.000 1.184 4 A HN 0.920 nan 8.150 nan 0.000 0.496 5 G N 2.553 111.194 108.800 -0.266 0.000 2.788 5 G HA2 0.514 4.545 3.960 0.118 0.000 0.327 5 G HA3 0.514 4.545 3.960 0.118 0.000 0.327 5 G C -0.453 174.297 174.900 -0.251 0.000 1.249 5 G CA -0.292 44.673 45.100 -0.225 0.000 1.063 5 G HN 0.520 nan 8.290 nan 0.000 0.497 6 I N 3.072 123.487 120.570 -0.258 0.000 2.352 6 I HA 0.220 4.461 4.170 0.118 0.000 0.290 6 I C 0.125 176.157 176.117 -0.141 0.000 1.036 6 I CA -0.571 60.601 61.300 -0.213 0.000 1.336 6 I CB 1.270 39.139 38.000 -0.217 0.000 1.407 6 I HN 0.248 nan 8.210 nan 0.000 0.497 7 L N 6.392 127.537 121.223 -0.129 0.000 2.255 7 L HA 0.478 4.889 4.340 0.118 0.000 0.289 7 L C 0.790 177.591 176.870 -0.115 0.000 1.046 7 L CA -0.066 54.709 54.840 -0.108 0.000 0.816 7 L CB 0.988 42.984 42.059 -0.105 0.000 1.197 7 L HN 0.756 nan 8.230 nan 0.000 0.427 8 A N 2.059 124.826 122.820 -0.089 0.000 2.624 8 A HA 0.360 4.751 4.320 0.118 0.000 0.287 8 A C 1.414 178.964 177.584 -0.057 0.000 1.087 8 A CA 0.205 52.166 52.037 -0.127 0.000 0.964 8 A CB 0.292 19.211 19.000 -0.135 0.000 1.231 8 A HN 0.747 nan 8.150 nan 0.000 0.551 9 G N 0.310 109.110 108.800 0.001 0.000 3.124 9 G HA2 0.382 4.413 3.960 0.118 0.000 0.212 9 G HA3 0.382 4.413 3.960 0.118 0.000 0.212 9 G C 0.739 175.700 174.900 0.102 0.000 1.181 9 G CA 0.535 45.690 45.100 0.091 0.000 0.803 9 G HN 0.676 nan 8.290 nan 0.000 0.529 10 G N -0.959 107.839 108.800 -0.004 0.000 2.569 10 G HA2 0.447 4.478 3.960 0.118 0.000 0.249 10 G HA3 0.447 4.478 3.960 0.118 0.000 0.249 10 G C -0.351 174.538 174.900 -0.018 0.000 1.216 10 G CA 0.457 45.546 45.100 -0.018 0.000 0.845 10 G HN 0.303 nan 8.290 nan 0.000 0.568 22 K N 0.502 120.752 120.400 -0.251 0.000 2.366 22 K HA -0.075 4.316 4.320 0.118 0.000 0.198 22 K C 1.687 178.132 176.600 -0.257 0.000 1.044 22 K CA 1.239 57.407 56.287 -0.198 0.000 0.973 22 K CB 0.315 32.727 32.500 -0.147 0.000 0.767 22 K HN 0.497 nan 8.250 nan 0.000 0.475 23 Q N -0.227 119.311 119.800 -0.438 0.000 2.435 23 Q HA -0.106 4.305 4.340 0.118 0.000 0.207 23 Q C 0.380 176.103 176.000 -0.462 0.000 0.956 23 Q CA 1.055 56.570 55.803 -0.480 0.000 0.917 23 Q CB 0.059 28.462 28.738 -0.557 0.000 0.997 23 Q HN 0.266 nan 8.270 nan 0.000 0.497 24 F N 0.654 120.518 119.950 -0.144 0.000 2.664 24 F HA 0.308 4.869 4.527 0.058 0.000 0.301 24 F C 0.228 176.011 175.800 -0.028 0.000 1.126 24 F CA -0.768 57.193 58.000 -0.065 0.000 1.373 24 F CB 0.076 39.043 39.000 -0.056 0.000 1.042 24 F HN -0.038 nan 8.300 nan 0.000 0.535 25 L N 0.377 121.628 121.223 0.047 0.000 2.334 25 L HA 0.233 4.644 4.340 0.118 0.000 0.277 25 L C 0.580 177.464 176.870 0.022 0.000 1.075 25 L CA -0.729 54.132 54.840 0.036 0.000 0.804 25 L CB 0.647 42.700 42.059 -0.010 0.000 1.174 25 L HN 0.035 nan 8.230 nan 0.000 0.438 26 E N 2.083 122.306 120.200 0.037 0.000 2.376 26 E HA 0.161 4.582 4.350 0.118 0.000 0.266 26 E C -1.222 175.390 176.600 0.020 0.000 1.009 26 E CA -0.338 56.082 56.400 0.034 0.000 0.902 26 E CB 0.745 30.477 29.700 0.053 0.000 0.972 26 E HN 0.317 nan 8.360 nan 0.000 0.439 27 L N 5.412 126.656 121.223 0.035 0.000 2.316 27 L HA 0.396 4.807 4.340 0.118 0.000 0.280 27 L C 0.546 177.462 176.870 0.077 0.000 1.006 27 L CA 0.873 55.688 54.840 -0.043 0.000 0.836 27 L CB 0.977 42.838 42.059 -0.330 0.000 1.221 27 L HN 0.779 nan 8.230 nan 0.000 0.418 28 G N 4.137 112.975 108.800 0.065 0.000 5.206 28 G HA2 -0.400 3.631 3.960 0.118 0.000 0.328 28 G HA3 -0.400 3.631 3.960 0.118 0.000 0.328 28 G C 0.537 175.501 174.900 0.108 0.000 1.382 28 G CA 0.769 45.928 45.100 0.099 0.000 0.994 28 G HN 0.864 nan 8.290 nan 0.000 0.800 29 D N -0.035 120.449 120.400 0.141 0.000 2.449 29 D HA 0.211 4.922 4.640 0.118 0.000 0.255 29 D C 1.097 177.444 176.300 0.080 0.000 1.121 29 D CA 0.370 54.439 54.000 0.115 0.000 0.830 29 D CB 0.402 41.269 40.800 0.112 0.000 1.280 29 D HN 0.683 nan 8.370 nan 0.000 0.522 30 R N 0.328 120.840 120.500 0.021 0.000 2.771 30 R HA 0.562 4.973 4.340 0.118 0.000 0.274 30 R C -2.912 173.303 176.300 -0.141 0.000 0.987 30 R CA -1.961 53.958 56.100 -0.303 0.000 0.908 30 R CB 1.922 31.917 30.300 -0.509 0.000 1.213 30 R HN -0.150 nan 8.270 nan 0.000 0.468 31 P HA 0.028 nan 4.420 nan 0.000 0.267 31 P C 0.540 177.882 177.300 0.070 0.000 1.200 31 P CA 0.254 63.310 63.100 -0.074 0.000 0.772 31 P CB 0.494 32.145 31.700 -0.082 0.000 0.855 32 I N 1.727 122.313 120.570 0.027 0.000 2.264 32 I HA -0.249 3.992 4.170 0.118 0.000 0.248 32 I C 2.070 178.169 176.117 -0.029 0.000 1.111 32 I CA 1.322 62.600 61.300 -0.036 0.000 1.382 32 I CB -0.429 37.472 38.000 -0.164 0.000 1.060 32 I HN 0.368 nan 8.210 nan 0.000 0.418 33 L N 0.723 121.906 121.223 -0.066 0.000 2.046 33 L HA -0.180 4.231 4.340 0.118 0.000 0.208 33 L C 2.301 179.165 176.870 -0.010 0.000 1.077 33 L CA 1.875 56.677 54.840 -0.063 0.000 0.747 33 L CB -0.435 41.583 42.059 -0.068 0.000 0.896 33 L HN 0.080 nan 8.230 nan 0.000 0.432 34 I N -0.681 119.873 120.570 -0.026 0.000 2.202 34 I HA -0.268 3.973 4.170 0.118 0.000 0.242 34 I C 2.608 178.683 176.117 -0.070 0.000 1.091 34 I CA 1.273 62.536 61.300 -0.062 0.000 1.368 34 I CB -1.606 36.293 38.000 -0.168 0.000 1.058 34 I HN 0.411 nan 8.210 nan 0.000 0.410 35 H N 0.734 119.747 119.070 -0.094 0.000 2.321 35 H HA -0.167 4.449 4.556 0.101 0.000 0.295 35 H C 2.212 177.502 175.328 -0.063 0.000 1.102 35 H CA 2.301 58.293 56.048 -0.093 0.000 1.266 35 H CB -0.412 29.255 29.762 -0.160 0.000 1.363 35 H HN 0.329 nan 8.280 nan 0.000 0.492 36 T N 1.170 115.776 114.554 0.088 0.000 2.737 36 T HA -0.063 4.358 4.350 0.118 0.000 0.265 36 T C 2.382 177.200 174.700 0.198 0.000 1.038 36 T CA 1.008 63.178 62.100 0.118 0.000 1.144 36 T CB -0.266 68.668 68.868 0.110 0.000 0.866 36 T HN 0.229 nan 8.240 nan 0.000 0.434 37 I N 1.035 121.671 120.570 0.110 0.000 2.286 37 I HA -0.173 4.068 4.170 0.118 0.000 0.248 37 I C 2.636 178.806 176.117 0.089 0.000 1.115 37 I CA 1.283 62.642 61.300 0.097 0.000 1.392 37 I CB -0.448 37.563 38.000 0.019 0.000 1.065 37 I HN 0.296 nan 8.210 nan 0.000 0.418 38 E N 1.074 121.283 120.200 0.016 0.000 2.086 38 E HA -0.254 4.167 4.350 0.118 0.000 0.200 38 E C 1.960 178.510 176.600 -0.083 0.000 1.012 38 E CA 1.301 57.663 56.400 -0.063 0.000 0.812 38 E CB 0.038 29.703 29.700 -0.059 0.000 0.743 38 E HN 0.361 nan 8.360 nan 0.000 0.453 39 K N -0.372 119.992 120.400 -0.059 0.000 2.442 39 K HA -0.104 4.287 4.320 0.118 0.000 0.198 39 K C 1.500 177.901 176.600 -0.332 0.000 1.042 39 K CA 0.805 56.967 56.287 -0.209 0.000 0.958 39 K CB -0.016 32.303 32.500 -0.301 0.000 0.766 39 K HN 0.207 nan 8.250 nan 0.000 0.474 40 F N 0.172 120.026 119.950 -0.159 0.000 2.656 40 F HA -0.076 4.520 4.527 0.115 0.000 0.291 40 F C 2.134 177.825 175.800 -0.181 0.000 1.122 40 F CA 0.067 57.973 58.000 -0.156 0.000 1.427 40 F CB -0.187 38.732 39.000 -0.135 0.000 1.125 40 F HN -0.228 nan 8.300 nan 0.000 0.583 41 V N -1.586 118.268 119.914 -0.100 0.000 2.548 41 V HA -0.183 4.008 4.120 0.118 0.000 0.249 41 V C 1.876 177.834 176.094 -0.226 0.000 1.055 41 V CA 1.550 63.684 62.300 -0.278 0.000 1.065 41 V CB -0.861 30.509 31.823 -0.755 0.000 0.681 41 V HN 0.354 nan 8.190 nan 0.000 0.462 42 L N 0.133 121.244 121.223 -0.187 0.000 2.109 42 L HA 0.086 4.497 4.340 0.118 0.000 0.207 42 L C 1.489 178.302 176.870 -0.094 0.000 1.086 42 L CA 0.794 55.559 54.840 -0.124 0.000 0.760 42 L CB -0.445 41.547 42.059 -0.112 0.000 0.910 42 L HN 0.384 nan 8.230 nan 0.000 0.437 43 E N 1.886 122.021 120.200 -0.107 0.000 2.614 43 E HA -0.072 4.349 4.350 0.118 0.000 0.245 43 E C -1.503 175.058 176.600 -0.065 0.000 1.039 43 E CA -1.317 55.027 56.400 -0.093 0.000 0.948 43 E CB 0.533 30.170 29.700 -0.106 0.000 0.937 43 E HN 0.049 nan 8.360 nan 0.000 0.498 44 P HA -0.190 nan 4.420 nan 0.000 0.217 44 P C 0.911 178.175 177.300 -0.059 0.000 1.150 44 P CA 1.433 64.504 63.100 -0.048 0.000 0.832 44 P CB 0.035 31.710 31.700 -0.042 0.000 0.787 45 S N -0.963 114.698 115.700 -0.066 0.000 2.481 45 S HA 0.004 4.545 4.470 0.118 0.000 0.231 45 S C 1.117 175.655 174.600 -0.104 0.000 0.996 45 S CA 0.043 58.193 58.200 -0.083 0.000 0.942 45 S CB -1.089 62.066 63.200 -0.075 0.000 0.768 45 S HN 0.063 nan 8.310 nan 0.000 0.520 46 I N 2.482 123.002 120.570 -0.084 0.000 2.363 46 I HA 0.201 4.442 4.170 0.118 0.000 0.292 46 I C 1.509 177.537 176.117 -0.148 0.000 1.075 46 I CA -0.294 60.947 61.300 -0.098 0.000 1.333 46 I CB 1.329 39.329 38.000 -0.000 0.000 1.415 46 I HN 0.196 nan 8.210 nan 0.000 0.502 47 E N 6.761 126.791 120.200 -0.284 0.000 2.006 47 E HA -0.034 4.387 4.350 0.118 0.000 0.192 47 E C 0.189 176.646 176.600 -0.238 0.000 0.993 47 E CA 1.688 57.906 56.400 -0.303 0.000 0.808 47 E CB 0.410 29.793 29.700 -0.528 0.000 0.764 47 E HN 0.305 nan 8.360 nan 0.000 0.449 48 K N -0.164 120.084 120.400 -0.253 0.000 2.350 48 K HA 0.429 4.820 4.320 0.118 0.000 0.241 48 K C -0.644 175.925 176.600 -0.052 0.000 0.994 48 K CA -0.819 55.384 56.287 -0.140 0.000 0.839 48 K CB 1.840 34.207 32.500 -0.222 0.000 1.244 48 K HN 0.104 nan 8.250 nan 0.000 0.443 49 I N 1.714 122.240 120.570 -0.074 0.000 2.355 49 I HA 0.248 4.489 4.170 0.118 0.000 0.288 49 I C -0.451 175.602 176.117 -0.107 0.000 0.999 49 I CA -1.054 60.178 61.300 -0.113 0.000 1.163 49 I CB 1.588 39.516 38.000 -0.121 0.000 1.316 49 I HN -0.022 nan 8.210 nan 0.000 0.454 50 V N 7.100 126.942 119.914 -0.120 0.000 2.417 50 V HA 0.415 4.606 4.120 0.118 0.000 0.291 50 V C -0.022 176.001 176.094 -0.118 0.000 1.024 50 V CA -0.722 61.518 62.300 -0.101 0.000 0.861 50 V CB 1.879 33.645 31.823 -0.094 0.000 0.985 50 V HN 0.411 nan 8.190 nan 0.000 0.436 51 V N 3.397 123.264 119.914 -0.079 0.000 2.384 51 V HA 0.614 4.805 4.120 0.118 0.000 0.287 51 V C 0.824 176.901 176.094 -0.028 0.000 1.020 51 V CA -0.482 61.779 62.300 -0.065 0.000 0.850 51 V CB 1.698 33.501 31.823 -0.033 0.000 0.987 51 V HN 0.962 nan 8.190 nan 0.000 0.436 52 G N 4.023 112.800 108.800 -0.039 0.000 2.394 52 G HA2 0.490 4.521 3.960 0.118 0.000 0.298 52 G HA3 0.490 4.521 3.960 0.118 0.000 0.298 52 G C -0.559 174.363 174.900 0.036 0.000 1.087 52 G CA -0.092 45.002 45.100 -0.010 0.000 1.035 52 G HN 0.529 nan 8.290 nan 0.000 0.420 53 V N 3.727 123.696 119.914 0.091 0.000 2.581 53 V HA 0.242 4.433 4.120 0.118 0.000 0.303 53 V C 0.391 176.621 176.094 0.227 0.000 1.041 53 V CA -1.207 61.210 62.300 0.194 0.000 0.907 53 V CB 1.644 33.625 31.823 0.264 0.000 0.994 53 V HN 0.804 nan 8.190 nan 0.000 0.442 54 H N 2.749 121.949 119.070 0.217 0.000 3.167 54 H HA -0.049 4.581 4.556 0.122 0.000 0.306 54 H C 1.503 176.989 175.328 0.264 0.000 0.965 54 H CA 1.053 57.249 56.048 0.247 0.000 1.408 54 H CB 1.211 31.180 29.762 0.345 0.000 1.406 54 H HN 0.868 nan 8.280 nan 0.000 0.576 55 G N 4.648 113.453 108.800 0.008 0.000 2.562 55 G HA2 -0.299 3.732 3.960 0.118 0.000 0.223 55 G HA3 -0.299 3.732 3.960 0.118 0.000 0.223 55 G C 1.225 176.242 174.900 0.195 0.000 1.102 55 G CA 0.889 46.035 45.100 0.077 0.000 0.742 55 G HN 0.651 nan 8.290 nan 0.000 0.587 56 D N -0.718 119.936 120.400 0.424 0.000 2.277 56 D HA -0.010 4.701 4.640 0.118 0.000 0.208 56 D C 1.609 177.861 176.300 -0.080 0.000 0.962 56 D CA 0.444 54.518 54.000 0.123 0.000 0.865 56 D CB -0.104 40.709 40.800 0.022 0.000 0.939 56 D HN 0.633 nan 8.370 nan 0.000 0.510 57 W N 0.491 121.889 121.300 0.163 0.000 3.220 57 W HA 0.118 4.839 4.660 0.102 0.000 0.328 57 W C 1.979 178.540 176.519 0.070 0.000 1.205 57 W CA -0.216 57.168 57.345 0.064 0.000 1.773 57 W CB -0.282 29.234 29.460 0.093 0.000 1.086 57 W HN -0.258 nan 8.180 nan 0.000 0.622 58 V N 0.905 120.971 119.914 0.253 0.000 2.231 58 V HA -0.434 3.757 4.120 0.118 0.000 0.250 58 V C 2.522 178.681 176.094 0.108 0.000 1.058 58 V CA 2.746 65.145 62.300 0.164 0.000 1.022 58 V CB -1.573 30.316 31.823 0.111 0.000 0.640 58 V HN 0.353 nan 8.190 nan 0.000 0.445 59 S N -0.084 115.659 115.700 0.072 0.000 2.382 59 S HA -0.318 4.223 4.470 0.118 0.000 0.228 59 S C 1.971 176.603 174.600 0.052 0.000 1.027 59 S CA 1.979 60.205 58.200 0.044 0.000 0.991 59 S CB -0.757 62.453 63.200 0.017 0.000 0.823 59 S HN 0.816 nan 8.310 nan 0.000 0.469 60 H N 1.367 120.419 119.070 -0.031 0.000 2.495 60 H HA 0.387 4.990 4.556 0.079 0.000 0.287 60 H C 1.956 177.269 175.328 -0.025 0.000 1.033 60 H CA 1.024 57.041 56.048 -0.052 0.000 1.307 60 H CB -0.502 29.193 29.762 -0.112 0.000 1.401 60 H HN 0.500 nan 8.280 nan 0.000 0.555 61 A N 0.249 123.038 122.820 -0.052 0.000 1.970 61 A HA -0.042 4.349 4.320 0.118 0.000 0.216 61 A C 2.136 179.719 177.584 -0.001 0.000 1.170 61 A CA 1.202 53.238 52.037 -0.003 0.000 0.645 61 A CB -0.124 18.978 19.000 0.170 0.000 0.816 61 A HN 0.581 nan 8.150 nan 0.000 0.447 62 E N 0.090 120.294 120.200 0.007 0.000 2.112 62 E HA -0.126 4.295 4.350 0.118 0.000 0.190 62 E C 1.172 177.769 176.600 -0.004 0.000 0.979 62 E CA 0.984 57.392 56.400 0.013 0.000 0.814 62 E CB -0.096 29.617 29.700 0.021 0.000 0.762 62 E HN 0.479 nan 8.360 nan 0.000 0.460 63 D N 0.552 120.933 120.400 -0.031 0.000 2.178 63 D HA -0.142 4.569 4.640 0.118 0.000 0.201 63 D C 1.743 178.030 176.300 -0.021 0.000 0.980 63 D CA 0.637 54.619 54.000 -0.029 0.000 0.842 63 D CB -0.065 40.719 40.800 -0.027 0.000 0.948 63 D HN 0.054 nan 8.370 nan 0.000 0.472 64 L N 0.123 121.314 121.223 -0.054 0.000 2.056 64 L HA -0.091 4.320 4.340 0.118 0.000 0.207 64 L C 2.334 179.291 176.870 0.145 0.000 1.078 64 L CA 0.959 55.834 54.840 0.058 0.000 0.749 64 L CB -0.375 41.658 42.059 -0.042 0.000 0.901 64 L HN -0.087 nan 8.230 nan 0.000 0.433 65 V N -0.391 119.570 119.914 0.079 0.000 2.307 65 V HA -0.284 3.907 4.120 0.118 0.000 0.245 65 V C 2.147 178.285 176.094 0.073 0.000 1.045 65 V CA 1.830 64.185 62.300 0.092 0.000 1.024 65 V CB -0.572 31.292 31.823 0.068 0.000 0.651 65 V HN 0.423 nan 8.190 nan 0.000 0.449 66 D N -0.124 120.296 120.400 0.033 0.000 2.104 66 D HA -0.198 4.513 4.640 0.118 0.000 0.194 66 D C 2.150 178.431 176.300 -0.032 0.000 0.994 66 D CA 1.485 55.484 54.000 -0.001 0.000 0.830 66 D CB -0.259 40.533 40.800 -0.013 0.000 0.959 66 D HN 0.370 nan 8.370 nan 0.000 0.452 67 K N -0.859 119.511 120.400 -0.051 0.000 2.097 67 K HA -0.124 4.267 4.320 0.118 0.000 0.205 67 K C 1.564 177.972 176.600 -0.321 0.000 1.050 67 K CA 1.059 57.223 56.287 -0.205 0.000 0.938 67 K CB 0.031 32.378 32.500 -0.254 0.000 0.718 67 K HN 0.217 nan 8.250 nan 0.000 0.442 68 Y N -0.750 119.550 120.300 -0.001 0.000 2.535 68 Y HA 0.224 4.853 4.550 0.131 0.000 0.266 68 Y C 0.457 176.376 175.900 0.033 0.000 1.088 68 Y CA -0.023 58.080 58.100 0.006 0.000 1.285 68 Y CB 0.900 39.359 38.460 -0.003 0.000 1.166 68 Y HN -0.131 nan 8.280 nan 0.000 0.525 69 L N 1.571 122.897 121.223 0.172 0.000 2.725 69 L HA 0.291 4.702 4.340 0.118 0.000 0.270 69 L C -2.055 174.858 176.870 0.070 0.000 1.422 69 L CA -1.019 53.937 54.840 0.192 0.000 0.770 69 L CB 1.007 43.250 42.059 0.307 0.000 1.081 69 L HN -0.123 nan 8.230 nan 0.000 0.527 70 P HA -0.121 nan 4.420 nan 0.000 0.222 70 P C 1.461 178.663 177.300 -0.162 0.000 1.147 70 P CA 0.706 63.763 63.100 -0.071 0.000 0.790 70 P CB 0.552 32.206 31.700 -0.077 0.000 0.780 71 L N -2.037 118.975 121.223 -0.351 0.000 2.465 71 L HA -0.029 4.382 4.340 0.118 0.000 0.224 71 L C 1.285 177.734 176.870 -0.702 0.000 1.145 71 L CA 1.497 55.965 54.840 -0.620 0.000 0.834 71 L CB -1.233 40.278 42.059 -0.914 0.000 0.944 71 L HN -0.010 nan 8.230 nan 0.000 0.451 72 Y N -3.599 116.704 120.300 0.004 0.000 2.675 72 Y HA 0.222 4.841 4.550 0.115 0.000 0.248 72 Y C 1.882 177.783 175.900 0.000 0.000 1.161 72 Y CA -0.812 57.289 58.100 0.003 0.000 1.203 72 Y CB -0.158 38.306 38.460 0.007 0.000 1.262 72 Y HN -0.182 nan 8.280 nan 0.000 0.544 73 K N 1.248 121.694 120.400 0.077 0.000 2.127 73 K HA -0.218 4.173 4.320 0.118 0.000 0.208 73 K C 1.318 177.945 176.600 0.046 0.000 1.047 73 K CA 1.515 57.834 56.287 0.053 0.000 0.927 73 K CB 0.141 32.653 32.500 0.020 0.000 0.716 73 K HN 0.329 nan 8.250 nan 0.000 0.450 74 E N -0.117 120.110 120.200 0.044 0.000 2.208 74 E HA -0.046 4.375 4.350 0.118 0.000 0.193 74 E C 1.692 178.310 176.600 0.030 0.000 0.988 74 E CA 0.702 57.125 56.400 0.039 0.000 0.828 74 E CB 0.075 29.798 29.700 0.039 0.000 0.763 74 E HN 0.073 nan 8.360 nan 0.000 0.478 75 R N -0.255 120.279 120.500 0.057 0.000 2.313 75 R HA 0.185 4.596 4.340 0.118 0.000 0.199 75 R C 0.036 176.330 176.300 -0.010 0.000 0.958 75 R CA 0.186 56.302 56.100 0.027 0.000 1.047 75 R CB 0.129 30.477 30.300 0.078 0.000 0.955 75 R HN 0.189 nan 8.270 nan 0.000 0.481 76 I N 1.039 121.613 120.570 0.006 0.000 2.465 76 I HA 0.350 4.591 4.170 0.118 0.000 0.291 76 I C -0.371 175.734 176.117 -0.019 0.000 1.014 76 I CA -0.714 60.580 61.300 -0.009 0.000 1.093 76 I CB 2.201 40.216 38.000 0.024 0.000 1.267 76 I HN -0.255 nan 8.210 nan 0.000 0.431 77 I N 6.531 127.078 120.570 -0.038 0.000 2.389 77 I HA 0.352 4.593 4.170 0.118 0.000 0.288 77 I C -0.602 175.507 176.117 -0.013 0.000 0.999 77 I CA -0.634 60.651 61.300 -0.025 0.000 1.129 77 I CB 1.512 39.485 38.000 -0.045 0.000 1.288 77 I HN 0.278 nan 8.210 nan 0.000 0.444 78 I N 5.222 125.799 120.570 0.010 0.000 2.304 78 I HA 0.331 4.572 4.170 0.118 0.000 0.291 78 I C 0.360 176.496 176.117 0.030 0.000 1.018 78 I CA 0.023 61.340 61.300 0.028 0.000 1.260 78 I CB 0.942 38.971 38.000 0.048 0.000 1.390 78 I HN 0.511 nan 8.210 nan 0.000 0.475 79 T N 5.802 120.372 114.554 0.027 0.000 2.906 79 T HA 0.319 4.740 4.350 0.118 0.000 0.295 79 T C -0.346 174.375 174.700 0.035 0.000 1.061 79 T CA -0.812 61.302 62.100 0.024 0.000 1.000 79 T CB 1.584 70.454 68.868 0.003 0.000 1.103 79 T HN 0.605 nan 8.240 nan 0.000 0.486 80 K N 2.414 122.833 120.400 0.031 0.000 2.402 80 K HA 0.438 4.829 4.320 0.118 0.000 0.285 80 K C 0.706 177.311 176.600 0.009 0.000 1.054 80 K CA -0.196 56.107 56.287 0.027 0.000 1.001 80 K CB -0.177 32.331 32.500 0.013 0.000 0.946 80 K HN 0.691 nan 8.250 nan 0.000 0.473 81 G N 2.458 111.265 108.800 0.011 0.000 2.563 81 G HA2 0.471 4.502 3.960 0.118 0.000 0.283 81 G HA3 0.471 4.502 3.960 0.118 0.000 0.283 81 G C -0.126 174.760 174.900 -0.023 0.000 1.309 81 G CA -0.533 44.565 45.100 -0.004 0.000 1.022 81 G HN 0.757 nan 8.290 nan 0.000 0.501 82 G N -2.196 106.598 108.800 -0.010 0.000 2.938 82 G HA2 0.538 4.569 3.960 0.118 0.000 0.258 82 G HA3 0.538 4.569 3.960 0.118 0.000 0.258 82 G C 1.112 176.018 174.900 0.009 0.000 1.356 82 G CA 0.522 45.621 45.100 -0.001 0.000 1.052 82 G HN 0.991 nan 8.290 nan 0.000 0.550 83 A N -0.958 121.880 122.820 0.031 0.000 1.972 83 A HA 0.197 4.588 4.320 0.118 0.000 0.219 83 A C 0.874 178.494 177.584 0.061 0.000 1.169 83 A CA 2.146 54.211 52.037 0.047 0.000 0.635 83 A CB -0.633 18.398 19.000 0.052 0.000 0.810 83 A HN 0.787 nan 8.150 nan 0.000 0.446 84 D N -4.012 116.428 120.400 0.066 0.000 2.581 84 D HA 0.404 5.115 4.640 0.118 0.000 0.232 84 D C 0.798 177.132 176.300 0.056 0.000 1.143 84 D CA -0.452 53.589 54.000 0.067 0.000 0.881 84 D CB 0.686 41.538 40.800 0.087 0.000 1.500 84 D HN 0.157 nan 8.370 nan 0.000 0.458 85 R N 1.023 121.549 120.500 0.044 0.000 2.103 85 R HA -0.238 4.173 4.340 0.118 0.000 0.242 85 R C 0.826 177.135 176.300 0.015 0.000 1.142 85 R CA 1.202 57.313 56.100 0.019 0.000 0.960 85 R CB -0.859 29.448 30.300 0.012 0.000 0.858 85 R HN 0.295 nan 8.270 nan 0.000 0.439 86 N N 0.399 119.142 118.700 0.071 0.000 2.104 86 N HA -0.121 4.690 4.740 0.118 0.000 0.190 86 N C 1.693 177.145 175.510 -0.097 0.000 1.024 86 N CA 2.200 55.293 53.050 0.072 0.000 0.853 86 N CB -0.682 37.931 38.487 0.210 0.000 1.008 86 N HN 0.364 nan 8.380 nan 0.000 0.424 87 T N 0.452 115.010 114.554 0.007 0.000 2.708 87 T HA -0.069 4.352 4.350 0.118 0.000 0.266 87 T C 2.150 176.839 174.700 -0.019 0.000 1.037 87 T CA 1.320 63.439 62.100 0.030 0.000 1.146 87 T CB -0.389 68.544 68.868 0.108 0.000 0.865 87 T HN 0.174 nan 8.240 nan 0.000 0.435 88 S N 1.149 116.835 115.700 -0.023 0.000 2.374 88 S HA -0.103 4.438 4.470 0.118 0.000 0.227 88 S C 2.017 176.558 174.600 -0.098 0.000 1.037 88 S CA 1.152 59.324 58.200 -0.046 0.000 1.024 88 S CB -0.547 62.630 63.200 -0.039 0.000 0.861 88 S HN 0.425 nan 8.310 nan 0.000 0.456 89 I N 1.338 121.807 120.570 -0.168 0.000 2.099 89 I HA -0.257 3.984 4.170 0.118 0.000 0.239 89 I C 2.580 178.555 176.117 -0.236 0.000 1.066 89 I CA 1.380 62.494 61.300 -0.310 0.000 1.324 89 I CB -0.425 37.171 38.000 -0.674 0.000 1.037 89 I HN 0.254 nan 8.210 nan 0.000 0.401 90 K N 1.035 121.356 120.400 -0.133 0.000 2.077 90 K HA -0.283 4.108 4.320 0.118 0.000 0.213 90 K C 1.861 178.466 176.600 0.008 0.000 1.051 90 K CA 2.352 58.656 56.287 0.027 0.000 0.929 90 K CB -0.182 32.363 32.500 0.074 0.000 0.715 90 K HN 0.299 nan 8.250 nan 0.000 0.451 91 N N 0.636 119.327 118.700 -0.015 0.000 2.188 91 N HA -0.087 4.724 4.740 0.118 0.000 0.184 91 N C 1.836 177.325 175.510 -0.035 0.000 1.018 91 N CA 1.047 54.090 53.050 -0.012 0.000 0.858 91 N CB -0.154 38.328 38.487 -0.009 0.000 0.989 91 N HN 0.274 nan 8.380 nan 0.000 0.426 92 I N 0.678 121.207 120.570 -0.069 0.000 2.252 92 I HA -0.156 4.085 4.170 0.118 0.000 0.245 92 I C 1.840 177.896 176.117 -0.101 0.000 1.102 92 I CA 0.823 62.068 61.300 -0.091 0.000 1.385 92 I CB -0.104 37.822 38.000 -0.123 0.000 1.064 92 I HN 0.051 nan 8.210 nan 0.000 0.414 93 I N 0.398 120.915 120.570 -0.088 0.000 2.315 93 I HA -0.244 3.997 4.170 0.118 0.000 0.248 93 I C 2.351 178.440 176.117 -0.047 0.000 1.117 93 I CA 1.364 62.622 61.300 -0.069 0.000 1.404 93 I CB -0.505 37.496 38.000 0.001 0.000 1.071 93 I HN 0.266 nan 8.210 nan 0.000 0.419 94 E N 1.211 121.402 120.200 -0.015 0.000 2.085 94 E HA -0.228 4.193 4.350 0.118 0.000 0.194 94 E C 2.368 178.959 176.600 -0.015 0.000 0.994 94 E CA 1.451 57.850 56.400 -0.001 0.000 0.801 94 E CB -0.159 29.551 29.700 0.017 0.000 0.743 94 E HN 0.519 nan 8.360 nan 0.000 0.453 95 A N 1.097 123.899 122.820 -0.029 0.000 1.898 95 A HA -0.157 4.234 4.320 0.118 0.000 0.216 95 A C 2.162 179.725 177.584 -0.035 0.000 1.181 95 A CA 0.961 52.985 52.037 -0.022 0.000 0.620 95 A CB -0.582 18.401 19.000 -0.027 0.000 0.819 95 A HN 0.143 nan 8.150 nan 0.000 0.442 96 I N -0.125 120.370 120.570 -0.125 0.000 2.194 96 I HA -0.296 3.945 4.170 0.118 0.000 0.246 96 I C 2.226 178.279 176.117 -0.107 0.000 1.093 96 I CA 1.984 63.130 61.300 -0.256 0.000 1.355 96 I CB -0.417 37.247 38.000 -0.560 0.000 1.046 96 I HN 0.316 nan 8.210 nan 0.000 0.413 97 D N 0.651 121.011 120.400 -0.067 0.000 2.219 97 D HA -0.118 4.593 4.640 0.118 0.000 0.205 97 D C 2.071 178.379 176.300 0.014 0.000 0.970 97 D CA 1.237 55.227 54.000 -0.016 0.000 0.851 97 D CB 0.131 40.929 40.800 -0.003 0.000 0.943 97 D HN 0.334 nan 8.370 nan 0.000 0.488 98 A N -0.947 121.891 122.820 0.030 0.000 1.970 98 A HA -0.090 4.301 4.320 0.118 0.000 0.216 98 A C 2.049 179.682 177.584 0.083 0.000 1.170 98 A CA 0.962 53.027 52.037 0.046 0.000 0.645 98 A CB -0.866 18.161 19.000 0.045 0.000 0.816 98 A HN 0.461 nan 8.150 nan 0.000 0.447 99 Y N -0.265 120.030 120.300 -0.009 0.000 2.153 99 Y HA 0.236 4.859 4.550 0.120 0.000 0.289 99 Y C 0.816 176.743 175.900 0.045 0.000 1.127 99 Y CA 1.571 59.687 58.100 0.026 0.000 1.131 99 Y CB 0.036 38.526 38.460 0.049 0.000 0.995 99 Y HN 0.206 nan 8.280 nan 0.000 0.505 100 R N 0.220 120.672 120.500 -0.079 0.000 2.548 100 R HA 0.397 4.808 4.340 0.118 0.000 0.280 100 R C -3.078 173.219 176.300 -0.006 0.000 1.061 100 R CA -2.779 53.241 56.100 -0.133 0.000 0.915 100 R CB 1.572 31.796 30.300 -0.127 0.000 1.210 100 R HN -0.130 nan 8.270 nan 0.000 0.442 101 P HA 0.004 nan 4.420 nan 0.000 0.261 101 P C -0.489 176.833 177.300 0.037 0.000 1.183 101 P CA 0.185 63.292 63.100 0.012 0.000 0.761 101 P CB 0.354 32.058 31.700 0.006 0.000 0.785 102 L N 2.937 124.183 121.223 0.039 0.000 2.490 102 L HA 0.124 4.535 4.340 0.118 0.000 0.274 102 L C 1.408 178.321 176.870 0.073 0.000 1.201 102 L CA 0.322 55.199 54.840 0.062 0.000 0.869 102 L CB -0.219 41.871 42.059 0.051 0.000 1.123 102 L HN 0.422 nan 8.230 nan 0.000 0.484 103 T N -0.536 114.077 114.554 0.098 0.000 2.944 103 T HA 0.372 4.793 4.350 0.118 0.000 0.284 103 T C -1.843 172.914 174.700 0.095 0.000 1.010 103 T CA -2.020 60.133 62.100 0.089 0.000 1.025 103 T CB 1.624 70.549 68.868 0.096 0.000 1.079 103 T HN 0.306 nan 8.240 nan 0.000 0.516 104 P HA -0.068 nan 4.420 nan 0.000 0.218 104 P C 1.151 178.502 177.300 0.084 0.000 1.146 104 P CA 0.926 64.071 63.100 0.076 0.000 0.813 104 P CB 0.149 31.883 31.700 0.056 0.000 0.778 105 E N -1.214 119.039 120.200 0.089 0.000 2.472 105 E HA 0.037 4.458 4.350 0.118 0.000 0.196 105 E C 0.067 176.736 176.600 0.114 0.000 1.033 105 E CA 0.265 56.702 56.400 0.061 0.000 0.886 105 E CB -0.212 29.512 29.700 0.040 0.000 0.944 105 E HN 0.347 nan 8.360 nan 0.000 0.492 106 D N 0.637 121.154 120.400 0.195 0.000 2.399 106 D HA 0.159 4.870 4.640 0.118 0.000 0.241 106 D C 0.454 176.910 176.300 0.260 0.000 1.133 106 D CA 0.400 54.571 54.000 0.285 0.000 0.890 106 D CB 1.365 42.352 40.800 0.310 0.000 1.201 106 D HN -0.005 nan 8.370 nan 0.000 0.432 107 I N 0.896 121.651 120.570 0.307 0.000 2.646 107 I HA 0.298 4.539 4.170 0.118 0.000 0.299 107 I C -0.471 175.761 176.117 0.192 0.000 1.036 107 I CA -1.081 60.345 61.300 0.209 0.000 1.074 107 I CB 2.510 40.607 38.000 0.162 0.000 1.258 107 I HN -0.036 nan 8.210 nan 0.000 0.430 108 V N 6.559 126.492 119.914 0.033 0.000 2.531 108 V HA 0.412 4.603 4.120 0.118 0.000 0.301 108 V C -0.695 175.241 176.094 -0.264 0.000 1.034 108 V CA -0.436 61.820 62.300 -0.072 0.000 0.865 108 V CB 2.148 33.907 31.823 -0.108 0.000 0.995 108 V HN 0.389 nan 8.190 nan 0.000 0.424 109 V N 6.756 126.578 119.914 -0.154 0.000 2.304 109 V HA 0.361 4.552 4.120 0.118 0.000 0.269 109 V C 0.589 176.584 176.094 -0.164 0.000 1.036 109 V CA -0.179 62.032 62.300 -0.149 0.000 0.840 109 V CB 1.323 33.168 31.823 0.036 0.000 1.036 109 V HN 1.023 nan 8.190 nan 0.000 0.466 110 T N 1.680 116.076 114.554 -0.262 0.000 2.909 110 T HA 0.683 5.104 4.350 0.118 0.000 0.289 110 T C -0.571 174.128 174.700 -0.002 0.000 1.005 110 T CA -0.505 61.487 62.100 -0.180 0.000 1.084 110 T CB 1.669 70.403 68.868 -0.223 0.000 0.975 110 T HN 0.770 nan 8.240 nan 0.000 0.509 111 H N -0.313 118.683 119.070 -0.123 0.000 3.112 111 H HA 0.323 4.949 4.556 0.116 0.000 0.347 111 H C -1.590 173.696 175.328 -0.070 0.000 1.188 111 H CA -0.612 55.410 56.048 -0.043 0.000 1.240 111 H CB 1.412 31.230 29.762 0.094 0.000 1.920 111 H HN 0.628 nan 8.280 nan 0.000 0.535 112 D N 2.069 122.111 120.400 -0.596 0.000 2.383 112 D HA 0.031 4.742 4.640 0.118 0.000 0.252 112 D C 1.128 177.243 176.300 -0.308 0.000 1.166 112 D CA 0.733 54.497 54.000 -0.395 0.000 0.879 112 D CB 1.446 42.023 40.800 -0.372 0.000 1.164 112 D HN 0.652 nan 8.370 nan 0.000 0.462 113 S N 1.153 116.744 115.700 -0.181 0.000 2.402 113 S HA -0.207 4.334 4.470 0.118 0.000 0.233 113 S C 1.791 176.295 174.600 -0.160 0.000 1.030 113 S CA 1.246 59.363 58.200 -0.139 0.000 1.003 113 S CB -0.560 62.525 63.200 -0.191 0.000 0.813 113 S HN 0.436 nan 8.310 nan 0.000 0.477 114 V N -1.327 118.468 119.914 -0.197 0.000 3.592 114 V HA 0.321 4.512 4.120 0.118 0.000 0.272 114 V C 0.795 176.794 176.094 -0.157 0.000 1.228 114 V CA 0.046 62.236 62.300 -0.184 0.000 1.173 114 V CB -1.278 30.441 31.823 -0.173 0.000 0.873 114 V HN 0.325 nan 8.190 nan 0.000 0.476 115 R N 2.116 122.523 120.500 -0.155 0.000 2.666 115 R HA 0.351 4.762 4.340 0.118 0.000 0.275 115 R C -2.034 174.288 176.300 0.037 0.000 1.266 115 R CA -1.450 54.618 56.100 -0.053 0.000 1.401 115 R CB 1.019 31.257 30.300 -0.103 0.000 1.145 115 R HN 0.354 nan 8.270 nan 0.000 0.581 116 P HA 0.030 nan 4.420 nan 0.000 0.257 116 P C -0.185 176.805 177.300 -0.517 0.000 1.325 116 P CA 0.379 63.243 63.100 -0.393 0.000 0.850 116 P CB 0.236 31.544 31.700 -0.652 0.000 1.324 117 F N -0.643 119.332 119.950 0.041 0.000 2.698 117 F HA 0.329 4.931 4.527 0.125 0.000 0.304 117 F C 1.239 177.035 175.800 -0.008 0.000 1.108 117 F CA -1.306 56.699 58.000 0.008 0.000 1.263 117 F CB -0.115 38.885 39.000 -0.000 0.000 1.013 117 F HN -0.149 nan 8.300 nan 0.000 0.532 118 I N 2.017 122.646 120.570 0.097 0.000 2.872 118 I HA 0.055 4.296 4.170 0.118 0.000 0.291 118 I C 0.458 176.506 176.117 -0.115 0.000 1.216 118 I CA 0.363 61.631 61.300 -0.053 0.000 1.424 118 I CB 0.699 38.503 38.000 -0.328 0.000 1.351 118 I HN 0.253 nan 8.210 nan 0.000 0.592 119 T N 4.722 119.198 114.554 -0.130 0.000 2.855 119 T HA 0.342 4.763 4.350 0.118 0.000 0.281 119 T C 1.159 175.736 174.700 -0.204 0.000 1.007 119 T CA -0.888 61.134 62.100 -0.130 0.000 1.009 119 T CB 1.770 70.597 68.868 -0.067 0.000 0.983 119 T HN 0.654 nan 8.240 nan 0.000 0.455 120 L N 0.658 121.757 121.223 -0.206 0.000 2.151 120 L HA -0.188 4.223 4.340 0.118 0.000 0.215 120 L C 3.167 179.940 176.870 -0.163 0.000 1.084 120 L CA 1.258 55.968 54.840 -0.216 0.000 0.764 120 L CB -0.386 41.575 42.059 -0.162 0.000 0.891 120 L HN 0.731 nan 8.230 nan 0.000 0.435 121 R N 0.152 120.580 120.500 -0.119 0.000 2.080 121 R HA -0.185 4.226 4.340 0.118 0.000 0.236 121 R C 2.195 178.439 176.300 -0.093 0.000 1.137 121 R CA 1.966 58.014 56.100 -0.087 0.000 0.943 121 R CB -0.414 29.849 30.300 -0.060 0.000 0.846 121 R HN 0.342 nan 8.270 nan 0.000 0.431 122 M N 0.037 119.573 119.600 -0.107 0.000 2.065 122 M HA -0.202 4.349 4.480 0.118 0.000 0.259 122 M C 2.403 178.629 176.300 -0.124 0.000 1.071 122 M CA 1.804 57.041 55.300 -0.104 0.000 1.109 122 M CB -0.465 32.073 32.600 -0.104 0.000 1.313 122 M HN 0.078 nan 8.290 nan 0.000 0.408 123 I N -0.059 120.392 120.570 -0.199 0.000 2.181 123 I HA -0.396 3.845 4.170 0.118 0.000 0.247 123 I C 2.452 178.496 176.117 -0.121 0.000 1.081 123 I CA 1.707 62.883 61.300 -0.207 0.000 1.340 123 I CB -0.539 37.237 38.000 -0.373 0.000 1.036 123 I HN 0.439 nan 8.210 nan 0.000 0.417 124 Q N -0.049 119.683 119.800 -0.113 0.000 2.172 124 Q HA -0.176 4.235 4.340 0.118 0.000 0.200 124 Q C 1.753 177.725 176.000 -0.047 0.000 0.964 124 Q CA 1.172 56.931 55.803 -0.073 0.000 0.855 124 Q CB 0.014 28.710 28.738 -0.071 0.000 0.918 124 Q HN 0.479 nan 8.270 nan 0.000 0.444 125 D N 0.331 120.701 120.400 -0.050 0.000 2.097 125 D HA -0.110 4.601 4.640 0.118 0.000 0.197 125 D C 1.359 177.644 176.300 -0.024 0.000 0.984 125 D CA 0.971 54.952 54.000 -0.032 0.000 0.826 125 D CB -0.270 40.509 40.800 -0.035 0.000 0.973 125 D HN 0.171 nan 8.370 nan 0.000 0.460 126 N N 0.354 119.031 118.700 -0.038 0.000 2.018 126 N HA -0.129 4.682 4.740 0.118 0.000 0.196 126 N C 1.964 177.463 175.510 -0.018 0.000 1.043 126 N CA 1.001 54.030 53.050 -0.035 0.000 0.856 126 N CB -0.170 38.288 38.487 -0.048 0.000 1.042 126 N HN 0.106 nan 8.380 nan 0.000 0.423 127 I N 0.578 121.139 120.570 -0.015 0.000 2.145 127 I HA -0.347 3.894 4.170 0.118 0.000 0.244 127 I C 2.613 178.745 176.117 0.025 0.000 1.075 127 I CA 1.267 62.574 61.300 0.010 0.000 1.332 127 I CB -0.279 37.724 38.000 0.006 0.000 1.033 127 I HN 0.348 nan 8.210 nan 0.000 0.410 128 Q N 0.182 119.990 119.800 0.013 0.000 2.079 128 Q HA -0.170 4.241 4.340 0.118 0.000 0.200 128 Q C 2.317 178.336 176.000 0.033 0.000 0.974 128 Q CA 1.427 57.242 55.803 0.020 0.000 0.840 128 Q CB -0.050 28.693 28.738 0.007 0.000 0.898 128 Q HN 0.347 nan 8.270 nan 0.000 0.430 129 L N 0.584 121.833 121.223 0.044 0.000 2.017 129 L HA -0.096 4.315 4.340 0.118 0.000 0.208 129 L C 2.431 179.379 176.870 0.129 0.000 1.073 129 L CA 1.940 56.845 54.840 0.109 0.000 0.745 129 L CB -1.621 40.490 42.059 0.087 0.000 0.894 129 L HN 0.158 nan 8.230 nan 0.000 0.432 130 A N -1.069 121.793 122.820 0.070 0.000 2.104 130 A HA -0.286 4.105 4.320 0.118 0.000 0.223 130 A C 2.118 179.705 177.584 0.005 0.000 1.164 130 A CA 1.474 53.540 52.037 0.048 0.000 0.659 130 A CB -0.407 18.605 19.000 0.019 0.000 0.808 130 A HN 0.536 nan 8.150 nan 0.000 0.465 131 Q N 0.454 120.247 119.800 -0.011 0.000 2.030 131 Q HA -0.196 4.215 4.340 0.118 0.000 0.204 131 Q C 0.801 176.742 176.000 -0.099 0.000 0.986 131 Q CA 1.907 57.678 55.803 -0.053 0.000 0.843 131 Q CB -0.596 28.127 28.738 -0.026 0.000 0.904 131 Q HN 0.994 nan 8.270 nan 0.000 0.420 132 N N -0.266 118.325 118.700 -0.181 0.000 2.275 132 N HA 0.067 4.878 4.740 0.118 0.000 0.236 132 N C -0.458 174.688 175.510 -0.607 0.000 1.154 132 N CA -0.066 52.786 53.050 -0.330 0.000 0.866 132 N CB 0.298 38.583 38.487 -0.337 0.000 1.093 132 N HN 0.126 nan 8.380 nan 0.000 0.515 133 H N -0.690 118.381 119.070 0.002 0.000 2.946 133 H HA 0.282 4.909 4.556 0.118 0.000 0.365 133 H C -0.058 175.285 175.328 0.025 0.000 1.197 133 H CA -0.627 55.428 56.048 0.010 0.000 1.131 133 H CB 1.948 31.708 29.762 -0.003 0.000 1.849 133 H HN -0.096 nan 8.280 nan 0.000 0.555 134 D N 0.354 120.866 120.400 0.187 0.000 2.149 134 D HA 0.140 4.851 4.640 0.118 0.000 0.201 134 D C 0.581 176.927 176.300 0.077 0.000 0.972 134 D CA 1.010 55.117 54.000 0.179 0.000 0.835 134 D CB 0.660 41.623 40.800 0.270 0.000 0.966 134 D HN 0.535 nan 8.370 nan 0.000 0.476 135 A N -0.443 122.359 122.820 -0.030 0.000 2.599 135 A HA 0.565 4.956 4.320 0.118 0.000 0.290 135 A C -1.611 175.925 177.584 -0.081 0.000 1.101 135 A CA -0.588 51.349 52.037 -0.168 0.000 0.674 135 A CB 1.680 20.259 19.000 -0.703 0.000 1.277 135 A HN -0.113 nan 8.150 nan 0.000 0.419 136 V N 1.278 121.149 119.914 -0.072 0.000 2.623 136 V HA 0.517 4.708 4.120 0.118 0.000 0.304 136 V C -1.388 174.671 176.094 -0.059 0.000 1.054 136 V CA -0.560 61.699 62.300 -0.068 0.000 0.882 136 V CB 1.822 33.614 31.823 -0.052 0.000 1.002 136 V HN 0.887 nan 8.190 nan 0.000 0.424 137 D N 2.238 122.597 120.400 -0.068 0.000 2.192 137 D HA 0.530 5.241 4.640 0.118 0.000 0.246 137 D C -0.325 175.938 176.300 -0.062 0.000 1.042 137 D CA -0.112 53.860 54.000 -0.047 0.000 0.847 137 D CB 2.124 42.897 40.800 -0.045 0.000 1.186 137 D HN 0.570 nan 8.370 nan 0.000 0.461 138 T N 2.436 116.969 114.554 -0.035 0.000 2.738 138 T HA 0.514 4.935 4.350 0.118 0.000 0.298 138 T C 0.111 174.789 174.700 -0.037 0.000 0.962 138 T CA -0.632 61.446 62.100 -0.036 0.000 0.972 138 T CB 0.529 69.394 68.868 -0.005 0.000 0.928 138 T HN 0.267 nan 8.240 nan 0.000 0.474 139 V N 0.862 120.738 119.914 -0.062 0.000 3.102 139 V HA 0.980 5.171 4.120 0.118 0.000 0.312 139 V C -0.508 175.568 176.094 -0.029 0.000 1.135 139 V CA -1.246 61.031 62.300 -0.037 0.000 1.022 139 V CB 1.874 33.661 31.823 -0.060 0.000 1.056 139 V HN 0.701 nan 8.190 nan 0.000 0.436 140 V N -1.260 118.652 119.914 -0.002 0.000 2.876 140 V HA 0.641 4.832 4.120 0.118 0.000 0.312 140 V C -0.261 175.875 176.094 0.070 0.000 1.085 140 V CA -0.859 61.395 62.300 -0.077 0.000 0.945 140 V CB 1.440 32.959 31.823 -0.507 0.000 1.017 140 V HN 1.034 nan 8.190 nan 0.000 0.428 141 E N 2.148 122.390 120.200 0.070 0.000 2.608 141 E HA 0.290 4.711 4.350 0.118 0.000 0.259 141 E C 0.538 177.134 176.600 -0.005 0.000 0.951 141 E CA 0.492 56.849 56.400 -0.072 0.000 0.945 141 E CB 0.581 30.267 29.700 -0.023 0.000 0.916 141 E HN 1.082 nan 8.360 nan 0.000 0.477 142 A N 3.225 125.996 122.820 -0.082 0.000 2.462 142 A HA 0.143 4.534 4.320 0.118 0.000 0.243 142 A C 0.944 178.546 177.584 0.029 0.000 1.076 142 A CA -0.500 51.532 52.037 -0.009 0.000 0.773 142 A CB 0.611 19.587 19.000 -0.041 0.000 1.010 142 A HN 0.506 nan 8.150 nan 0.000 0.493 143 V N 1.837 121.789 119.914 0.063 0.000 2.627 143 V HA 0.028 4.219 4.120 0.118 0.000 0.239 143 V C 0.640 176.744 176.094 0.016 0.000 1.077 143 V CA 0.716 63.046 62.300 0.050 0.000 1.103 143 V CB -0.724 31.145 31.823 0.076 0.000 0.802 143 V HN 0.802 nan 8.190 nan 0.000 0.482 144 D N 1.357 121.769 120.400 0.019 0.000 2.382 144 D HA 0.106 4.817 4.640 0.118 0.000 0.240 144 D C 0.346 176.647 176.300 0.002 0.000 1.146 144 D CA 0.435 54.440 54.000 0.009 0.000 0.897 144 D CB 0.897 41.704 40.800 0.012 0.000 1.197 144 D HN 0.218 nan 8.370 nan 0.000 0.432 145 T N 1.131 115.685 114.554 -0.001 0.000 2.834 145 T HA 0.185 4.606 4.350 0.118 0.000 0.298 145 T C 0.018 174.720 174.700 0.003 0.000 0.966 145 T CA -0.710 61.389 62.100 -0.002 0.000 1.141 145 T CB -0.052 68.814 68.868 -0.002 0.000 0.905 145 T HN 0.121 nan 8.240 nan 0.000 0.535 146 I N 6.282 126.855 120.570 0.004 0.000 2.353 146 I HA 0.394 4.635 4.170 0.118 0.000 0.293 146 I C 0.101 176.225 176.117 0.012 0.000 0.992 146 I CA -0.670 60.636 61.300 0.009 0.000 1.268 146 I CB 1.323 39.331 38.000 0.012 0.000 1.387 146 I HN 0.429 nan 8.210 nan 0.000 0.478 147 V N 6.680 126.601 119.914 0.012 0.000 2.604 147 V HA 0.392 4.583 4.120 0.118 0.000 0.305 147 V C 0.022 176.122 176.094 0.010 0.000 1.043 147 V CA -0.724 61.584 62.300 0.014 0.000 0.888 147 V CB 2.431 34.263 31.823 0.014 0.000 0.995 147 V HN 0.709 nan 8.190 nan 0.000 0.429 148 E N 2.005 122.211 120.200 0.011 0.000 2.221 148 E HA 0.699 5.120 4.350 0.118 0.000 0.268 148 E C -1.124 175.466 176.600 -0.016 0.000 0.933 148 E CA -0.318 56.082 56.400 0.000 0.000 0.809 148 E CB 1.869 31.573 29.700 0.007 0.000 1.190 148 E HN 0.618 nan 8.360 nan 0.000 0.406 149 S N 1.498 117.171 115.700 -0.044 0.000 2.545 149 S HA 0.091 4.632 4.470 0.118 0.000 0.259 149 S C 0.426 174.958 174.600 -0.113 0.000 1.092 149 S CA -0.161 57.977 58.200 -0.103 0.000 1.054 149 S CB 0.665 63.795 63.200 -0.117 0.000 1.146 149 S HN 0.653 nan 8.310 nan 0.000 0.447 150 T N 2.563 117.042 114.554 -0.124 0.000 2.915 150 T HA -0.114 4.307 4.350 0.118 0.000 0.269 150 T C 1.329 175.949 174.700 -0.133 0.000 1.071 150 T CA 1.713 63.753 62.100 -0.101 0.000 1.132 150 T CB -0.630 68.194 68.868 -0.074 0.000 0.878 150 T HN 0.736 nan 8.240 nan 0.000 0.479 151 N N 0.989 119.552 118.700 -0.230 0.000 2.387 151 N HA 0.321 5.132 4.740 0.118 0.000 0.176 151 N C 1.569 176.966 175.510 -0.189 0.000 1.022 151 N CA 0.501 53.410 53.050 -0.234 0.000 0.883 151 N CB -0.484 37.777 38.487 -0.376 0.000 1.019 151 N HN 0.517 nan 8.380 nan 0.000 0.435 152 G N -0.386 108.290 108.800 -0.206 0.000 2.149 152 G HA2 -0.281 3.750 3.960 0.118 0.000 0.235 152 G HA3 -0.281 3.750 3.960 0.118 0.000 0.235 152 G C 0.452 175.282 174.900 -0.117 0.000 1.018 152 G CA 0.582 45.605 45.100 -0.128 0.000 0.728 152 G HN 0.475 nan 8.290 nan 0.000 0.508 153 Q N -1.756 117.927 119.800 -0.196 0.000 2.534 153 Q HA 0.427 4.838 4.340 0.118 0.000 0.252 153 Q C 0.756 176.773 176.000 0.028 0.000 0.850 153 Q CA 0.886 56.642 55.803 -0.078 0.000 0.974 153 Q CB 0.800 29.515 28.738 -0.038 0.000 1.205 153 Q HN 0.906 nan 8.270 nan 0.000 0.593 154 F N -1.387 118.565 119.950 0.004 0.000 2.650 154 F HA 0.575 5.173 4.527 0.119 0.000 0.320 154 F C -0.838 174.965 175.800 0.005 0.000 1.091 154 F CA -1.788 56.215 58.000 0.004 0.000 0.962 154 F CB 0.652 39.654 39.000 0.004 0.000 1.363 154 F HN -0.268 nan 8.300 nan 0.000 0.482 155 I N 2.117 122.863 120.570 0.293 0.000 2.505 155 I HA 0.105 4.346 4.170 0.118 0.000 0.287 155 I C 0.564 176.828 176.117 0.246 0.000 1.104 155 I CA 0.122 61.523 61.300 0.169 0.000 1.387 155 I CB 1.090 39.164 38.000 0.124 0.000 1.404 155 I HN 0.814 nan 8.210 nan 0.000 0.528 156 T N 2.513 117.125 114.554 0.096 0.000 3.009 156 T HA 0.021 4.442 4.350 0.118 0.000 0.258 156 T C 0.318 175.071 174.700 0.089 0.000 1.063 156 T CA 0.490 62.659 62.100 0.114 0.000 1.139 156 T CB -0.036 68.840 68.868 0.013 0.000 0.890 156 T HN 0.608 nan 8.240 nan 0.000 0.471 157 D N -0.753 119.682 120.400 0.058 0.000 2.654 157 D HA 0.421 5.132 4.640 0.118 0.000 0.231 157 D C -1.850 174.473 176.300 0.038 0.000 1.239 157 D CA -0.674 53.354 54.000 0.047 0.000 0.790 157 D CB 1.460 42.282 40.800 0.036 0.000 1.480 157 D HN 0.031 nan 8.370 nan 0.000 0.442 158 I N 3.022 123.613 120.570 0.036 0.000 2.410 158 I HA 0.343 4.584 4.170 0.118 0.000 0.286 158 I C -2.056 174.079 176.117 0.029 0.000 1.009 158 I CA -1.817 59.500 61.300 0.029 0.000 1.111 158 I CB 1.881 39.896 38.000 0.026 0.000 1.262 158 I HN 0.151 nan 8.210 nan 0.000 0.443 159 P HA 0.061 nan 4.420 nan 0.000 0.274 159 P C -0.547 176.775 177.300 0.036 0.000 1.246 159 P CA -0.533 62.590 63.100 0.037 0.000 0.795 159 P CB 0.481 32.205 31.700 0.039 0.000 1.006 160 N N 1.712 120.445 118.700 0.056 0.000 2.416 160 N HA -0.013 4.798 4.740 0.118 0.000 0.265 160 N C 0.773 176.294 175.510 0.018 0.000 1.195 160 N CA -0.138 52.942 53.050 0.050 0.000 0.943 160 N CB 0.248 38.799 38.487 0.106 0.000 1.115 160 N HN 0.288 nan 8.380 nan 0.000 0.481 161 R N 2.901 123.385 120.500 -0.025 0.000 2.339 161 R HA -0.033 4.378 4.340 0.118 0.000 0.199 161 R C 1.165 177.388 176.300 -0.128 0.000 1.018 161 R CA 0.617 56.683 56.100 -0.058 0.000 1.036 161 R CB 0.040 30.311 30.300 -0.048 0.000 0.899 161 R HN 0.670 nan 8.270 nan 0.000 0.473 162 A N -1.155 121.557 122.820 -0.180 0.000 2.275 162 A HA 0.003 4.394 4.320 0.118 0.000 0.212 162 A C 0.540 177.839 177.584 -0.474 0.000 1.201 162 A CA 0.498 52.343 52.037 -0.321 0.000 0.843 162 A CB -0.026 18.760 19.000 -0.356 0.000 0.873 162 A HN 0.404 nan 8.150 nan 0.000 0.492 163 H N -1.638 117.361 119.070 -0.119 0.000 3.233 163 H HA 0.397 5.024 4.556 0.118 0.000 0.263 163 H C -0.401 174.861 175.328 -0.110 0.000 1.168 163 H CA -0.424 55.581 56.048 -0.072 0.000 1.159 163 H CB 0.559 30.341 29.762 0.034 0.000 1.593 163 H HN 0.251 nan 8.280 nan 0.000 0.580 164 L N 1.474 122.614 121.223 -0.139 0.000 2.312 164 L HA 0.325 4.735 4.340 0.118 0.000 0.281 164 L C -0.972 175.698 176.870 -0.333 0.000 1.070 164 L CA -0.566 54.217 54.840 -0.095 0.000 0.805 164 L CB 0.746 42.781 42.059 -0.039 0.000 1.174 164 L HN 0.165 nan 8.230 nan 0.000 0.434 165 Y N 0.818 121.136 120.300 0.030 0.000 2.462 165 Y HA 0.271 4.891 4.550 0.118 0.000 0.346 165 Y C 0.012 175.914 175.900 0.003 0.000 0.976 165 Y CA -0.683 57.422 58.100 0.010 0.000 1.044 165 Y CB 1.837 40.298 38.460 0.002 0.000 1.230 165 Y HN 0.468 nan 8.280 nan 0.000 0.455 166 Q N 2.058 121.933 119.800 0.124 0.000 2.295 166 Q HA 0.385 4.796 4.340 0.118 0.000 0.259 166 Q C -0.090 175.949 176.000 0.064 0.000 0.976 166 Q CA -0.476 55.370 55.803 0.071 0.000 0.923 166 Q CB 0.783 29.544 28.738 0.038 0.000 1.185 166 Q HN 0.988 nan 8.270 nan 0.000 0.410 167 G N 4.004 112.837 108.800 0.055 0.000 2.339 167 G HA2 0.293 4.324 3.960 0.118 0.000 0.287 167 G HA3 0.293 4.324 3.960 0.118 0.000 0.287 167 G C -0.595 174.315 174.900 0.017 0.000 1.163 167 G CA -0.299 44.822 45.100 0.036 0.000 0.872 167 G HN 0.753 nan 8.290 nan 0.000 0.464 168 Q N 0.332 120.136 119.800 0.007 0.000 3.156 168 Q HA 0.752 5.163 4.340 0.118 0.000 0.301 168 Q C -0.345 175.662 176.000 0.011 0.000 1.026 168 Q CA -1.032 54.773 55.803 0.003 0.000 0.827 168 Q CB 1.285 30.027 28.738 0.008 0.000 1.490 168 Q HN 0.530 nan 8.270 nan 0.000 0.492 169 T N -2.499 112.065 114.554 0.017 0.000 2.942 169 T HA 0.606 5.027 4.350 0.118 0.000 0.289 169 T C -2.718 172.128 174.700 0.244 0.000 1.044 169 T CA -2.391 59.752 62.100 0.073 0.000 1.023 169 T CB 1.426 70.275 68.868 -0.032 0.000 1.123 169 T HN 0.237 nan 8.240 nan 0.000 0.512 170 P HA 0.204 nan 4.420 nan 0.000 0.269 170 P C -0.863 176.458 177.300 0.034 0.000 1.209 170 P CA -0.161 63.039 63.100 0.167 0.000 0.776 170 P CB 0.229 31.975 31.700 0.077 0.000 0.876 171 Q N 0.949 120.734 119.800 -0.026 0.000 2.325 171 Q HA 0.504 4.915 4.340 0.118 0.000 0.270 171 Q C -0.802 174.994 176.000 -0.340 0.000 1.020 171 Q CA -0.436 55.326 55.803 -0.069 0.000 0.785 171 Q CB 1.842 30.622 28.738 0.070 0.000 1.259 171 Q HN 0.320 nan 8.270 nan 0.000 0.452 172 T N 3.321 117.668 114.554 -0.344 0.000 2.861 172 T HA 0.791 5.212 4.350 0.118 0.000 0.287 172 T C -1.117 173.344 174.700 -0.398 0.000 1.003 172 T CA -0.472 61.331 62.100 -0.495 0.000 0.977 172 T CB 0.577 69.320 68.868 -0.208 0.000 0.996 172 T HN 0.484 nan 8.240 nan 0.000 0.448 173 F N -0.975 118.917 119.950 -0.097 0.000 2.807 173 F HA 0.623 5.221 4.527 0.118 0.000 0.316 173 F C -0.564 175.256 175.800 0.034 0.000 1.162 173 F CA -1.765 56.166 58.000 -0.114 0.000 0.910 173 F CB 0.718 39.509 39.000 -0.348 0.000 1.314 173 F HN 0.284 nan 8.300 nan 0.000 0.454 174 R N -0.135 120.595 120.500 0.384 0.000 2.738 174 R HA 0.336 4.747 4.340 0.118 0.000 0.268 174 R C 0.136 176.697 176.300 0.434 0.000 1.062 174 R CA 0.042 56.332 56.100 0.318 0.000 1.158 174 R CB 0.447 30.886 30.300 0.233 0.000 1.046 174 R HN 0.885 nan 8.270 nan 0.000 0.493 175 C N 1.186 120.665 119.300 0.299 0.000 2.518 175 C HA -0.017 4.514 4.460 0.118 0.000 0.279 175 C C 2.355 177.504 174.990 0.264 0.000 1.279 175 C CA 0.327 59.510 59.018 0.275 0.000 1.703 175 C CB -0.451 27.380 27.740 0.152 0.000 2.072 175 C HN 0.780 nan 8.230 nan 0.000 0.487 176 K N 1.541 122.057 120.400 0.194 0.000 2.074 176 K HA -0.147 4.244 4.320 0.118 0.000 0.209 176 K C 1.407 178.095 176.600 0.146 0.000 1.048 176 K CA 1.754 58.129 56.287 0.146 0.000 0.926 176 K CB -0.626 31.939 32.500 0.108 0.000 0.713 176 K HN 0.400 nan 8.250 nan 0.000 0.444 177 D N -0.753 119.762 120.400 0.191 0.000 2.116 177 D HA -0.191 4.520 4.640 0.118 0.000 0.193 177 D C 1.697 178.014 176.300 0.028 0.000 0.998 177 D CA 1.095 55.180 54.000 0.141 0.000 0.836 177 D CB -0.288 40.718 40.800 0.342 0.000 0.951 177 D HN 0.204 nan 8.370 nan 0.000 0.449 178 F N 0.666 120.644 119.950 0.047 0.000 2.113 178 F HA -0.151 4.448 4.527 0.120 0.000 0.297 178 F C 2.215 178.002 175.800 -0.021 0.000 1.103 178 F CA 1.071 59.026 58.000 -0.076 0.000 1.248 178 F CB -0.090 38.890 39.000 -0.033 0.000 0.999 178 F HN -0.179 nan 8.300 nan 0.000 0.475 179 M N 0.240 119.975 119.600 0.225 0.000 2.267 179 M HA -0.198 4.353 4.480 0.118 0.000 0.263 179 M C 1.440 177.746 176.300 0.011 0.000 1.063 179 M CA 1.331 56.716 55.300 0.142 0.000 1.090 179 M CB -1.207 31.489 32.600 0.161 0.000 1.392 179 M HN 0.197 nan 8.290 nan 0.000 0.422 180 D N 0.025 120.397 120.400 -0.047 0.000 2.144 180 D HA 0.039 4.750 4.640 0.118 0.000 0.207 180 D C 2.316 178.511 176.300 -0.175 0.000 0.970 180 D CA 0.898 54.844 54.000 -0.090 0.000 0.853 180 D CB -0.152 40.603 40.800 -0.074 0.000 1.007 180 D HN 0.297 nan 8.370 nan 0.000 0.469 181 L N -0.197 120.853 121.223 -0.288 0.000 2.044 181 L HA -0.142 4.269 4.340 0.118 0.000 0.205 181 L C 2.529 179.191 176.870 -0.346 0.000 1.075 181 L CA 0.905 55.526 54.840 -0.366 0.000 0.747 181 L CB -0.503 41.205 42.059 -0.585 0.000 0.903 181 L HN 0.039 nan 8.230 nan 0.000 0.435 182 Y N 1.101 121.036 120.300 -0.608 0.000 2.224 182 Y HA -0.156 4.466 4.550 0.119 0.000 0.289 182 Y C 2.304 178.014 175.900 -0.316 0.000 1.146 182 Y CA 1.415 59.171 58.100 -0.573 0.000 1.182 182 Y CB -0.517 37.338 38.460 -1.007 0.000 0.983 182 Y HN 0.075 nan 8.280 nan 0.000 0.524 183 G N -0.961 107.724 108.800 -0.191 0.000 2.442 183 G HA2 -0.294 3.737 3.960 0.118 0.000 0.219 183 G HA3 -0.294 3.737 3.960 0.118 0.000 0.219 183 G C 1.548 176.322 174.900 -0.210 0.000 1.141 183 G CA 1.081 46.082 45.100 -0.164 0.000 0.763 183 G HN 0.504 nan 8.290 nan 0.000 0.554 184 S N -0.323 115.252 115.700 -0.208 0.000 2.743 184 S HA 0.484 5.025 4.470 0.118 0.000 0.230 184 S C 0.309 174.795 174.600 -0.191 0.000 0.950 184 S CA -0.516 57.580 58.200 -0.172 0.000 0.976 184 S CB -0.358 62.754 63.200 -0.146 0.000 0.779 184 S HN 0.142 nan 8.310 nan 0.000 0.487 185 L N 2.357 123.426 121.223 -0.258 0.000 2.341 185 L HA 0.510 4.921 4.340 0.118 0.000 0.278 185 L C 0.606 177.346 176.870 -0.218 0.000 1.005 185 L CA -0.785 53.910 54.840 -0.242 0.000 0.818 185 L CB 1.990 43.867 42.059 -0.303 0.000 1.259 185 L HN 0.306 nan 8.230 nan 0.000 0.418 186 S N 0.148 115.758 115.700 -0.150 0.000 2.580 186 S HA 0.022 4.563 4.470 0.118 0.000 0.266 186 S C 0.585 175.110 174.600 -0.125 0.000 1.354 186 S CA -0.417 57.712 58.200 -0.119 0.000 1.008 186 S CB 0.783 63.933 63.200 -0.084 0.000 0.898 186 S HN 0.630 nan 8.310 nan 0.000 0.555 187 D N 1.214 121.557 120.400 -0.095 0.000 2.117 187 D HA -0.072 4.639 4.640 0.118 0.000 0.197 187 D C 1.818 178.083 176.300 -0.057 0.000 0.987 187 D CA 1.585 55.539 54.000 -0.076 0.000 0.829 187 D CB -0.520 40.252 40.800 -0.048 0.000 0.961 187 D HN 0.733 nan 8.370 nan 0.000 0.460 188 E N 0.793 120.963 120.200 -0.050 0.000 2.118 188 E HA -0.160 4.261 4.350 0.118 0.000 0.195 188 E C 1.985 178.561 176.600 -0.040 0.000 0.992 188 E CA 0.960 57.338 56.400 -0.037 0.000 0.804 188 E CB -0.100 29.580 29.700 -0.034 0.000 0.741 188 E HN 0.441 nan 8.360 nan 0.000 0.458 189 E N 0.235 120.399 120.200 -0.060 0.000 2.072 189 E HA -0.136 4.285 4.350 0.118 0.000 0.190 189 E C 1.916 178.484 176.600 -0.054 0.000 0.982 189 E CA 0.934 57.297 56.400 -0.062 0.000 0.803 189 E CB -0.035 29.613 29.700 -0.088 0.000 0.755 189 E HN 0.142 nan 8.360 nan 0.000 0.453 190 K N 1.026 121.379 120.400 -0.079 0.000 2.063 190 K HA -0.190 4.201 4.320 0.118 0.000 0.208 190 K C 1.990 178.603 176.600 0.022 0.000 1.048 190 K CA 1.400 57.664 56.287 -0.039 0.000 0.928 190 K CB -0.065 32.384 32.500 -0.084 0.000 0.713 190 K HN 0.127 nan 8.250 nan 0.000 0.442 191 E N 0.278 120.482 120.200 0.005 0.000 2.204 191 E HA -0.134 4.287 4.350 0.118 0.000 0.195 191 E C 1.755 178.367 176.600 0.019 0.000 0.990 191 E CA 0.871 57.282 56.400 0.018 0.000 0.821 191 E CB 0.042 29.745 29.700 0.007 0.000 0.750 191 E HN 0.356 nan 8.360 nan 0.000 0.477 192 I N 0.030 120.606 120.570 0.010 0.000 3.081 192 I HA -0.044 4.197 4.170 0.118 0.000 0.274 192 I C 0.885 177.015 176.117 0.021 0.000 1.178 192 I CA 0.245 61.551 61.300 0.010 0.000 1.460 192 I CB 0.436 38.435 38.000 -0.002 0.000 1.137 192 I HN -0.036 nan 8.210 nan 0.000 0.443 193 L N 2.035 123.273 121.223 0.025 0.000 2.719 193 L HA 0.149 4.560 4.340 0.118 0.000 0.236 193 L C 1.564 178.483 176.870 0.081 0.000 1.285 193 L CA -0.151 54.713 54.840 0.041 0.000 1.222 193 L CB -0.341 41.729 42.059 0.018 0.000 1.493 193 L HN 0.265 nan 8.230 nan 0.000 0.415 194 T N -4.241 110.360 114.554 0.078 0.000 2.904 194 T HA -0.125 4.296 4.350 0.118 0.000 0.267 194 T C 0.665 175.432 174.700 0.111 0.000 1.059 194 T CA 0.153 62.310 62.100 0.096 0.000 1.137 194 T CB -0.113 68.796 68.868 0.069 0.000 0.879 194 T HN 0.380 nan 8.240 nan 0.000 0.467 195 D N 0.613 121.074 120.400 0.101 0.000 2.350 195 D HA 0.517 5.228 4.640 0.118 0.000 0.249 195 D C 1.212 177.612 176.300 0.166 0.000 1.119 195 D CA 0.246 54.314 54.000 0.114 0.000 0.886 195 D CB 0.950 41.805 40.800 0.091 0.000 1.195 195 D HN 0.151 nan 8.370 nan 0.000 0.437 196 A N 2.712 125.657 122.820 0.209 0.000 2.014 196 A HA -0.083 4.308 4.320 0.118 0.000 0.218 196 A C 2.098 179.864 177.584 0.303 0.000 1.163 196 A CA 0.573 52.800 52.037 0.317 0.000 0.652 196 A CB -0.408 18.818 19.000 0.377 0.000 0.808 196 A HN 0.764 nan 8.150 nan 0.000 0.449 197 C N -1.116 118.319 119.300 0.226 0.000 2.485 197 C HA 0.072 4.603 4.460 0.118 0.000 0.278 197 C C 2.594 177.699 174.990 0.191 0.000 1.356 197 C CA 1.047 60.181 59.018 0.193 0.000 1.747 197 C CB -0.537 27.271 27.740 0.114 0.000 2.001 197 C HN 0.723 nan 8.230 nan 0.000 0.501 198 K N 1.924 122.410 120.400 0.144 0.000 2.059 198 K HA -0.159 4.232 4.320 0.118 0.000 0.212 198 K C 1.520 178.178 176.600 0.097 0.000 1.050 198 K CA 1.897 58.245 56.287 0.103 0.000 0.927 198 K CB -0.636 31.912 32.500 0.079 0.000 0.714 198 K HN 0.488 nan 8.250 nan 0.000 0.447 199 I N -0.267 120.364 120.570 0.102 0.000 2.194 199 I HA -0.277 3.964 4.170 0.118 0.000 0.246 199 I C 1.920 178.010 176.117 -0.045 0.000 1.093 199 I CA 1.416 62.715 61.300 -0.001 0.000 1.355 199 I CB -0.322 37.639 38.000 -0.066 0.000 1.046 199 I HN 0.097 nan 8.210 nan 0.000 0.413 200 F N 0.244 120.161 119.950 -0.056 0.000 2.171 200 F HA -0.176 4.422 4.527 0.118 0.000 0.300 200 F C 2.356 178.144 175.800 -0.020 0.000 1.090 200 F CA 1.288 59.261 58.000 -0.044 0.000 1.293 200 F CB -0.691 38.293 39.000 -0.026 0.000 1.013 200 F HN -0.164 nan 8.300 nan 0.000 0.486 201 V N -0.076 119.937 119.914 0.165 0.000 2.283 201 V HA -0.262 3.929 4.120 0.118 0.000 0.243 201 V C 2.218 178.337 176.094 0.042 0.000 1.039 201 V CA 1.690 64.045 62.300 0.092 0.000 1.016 201 V CB -0.662 31.204 31.823 0.072 0.000 0.650 201 V HN 0.299 nan 8.190 nan 0.000 0.449 202 I N -0.287 120.296 120.570 0.021 0.000 2.567 202 I HA -0.146 4.095 4.170 0.118 0.000 0.257 202 I C 1.955 178.055 176.117 -0.028 0.000 1.184 202 I CA 1.293 62.589 61.300 -0.006 0.000 1.451 202 I CB -0.045 37.946 38.000 -0.015 0.000 1.089 202 I HN 0.130 nan 8.210 nan 0.000 0.441 203 K N 1.100 121.472 120.400 -0.047 0.000 2.476 203 K HA 0.207 4.598 4.320 0.118 0.000 0.196 203 K C 0.934 177.513 176.600 -0.035 0.000 1.025 203 K CA 0.688 56.932 56.287 -0.072 0.000 1.138 203 K CB -0.364 32.047 32.500 -0.149 0.000 0.860 203 K HN 0.430 nan 8.250 nan 0.000 0.515 204 G N 2.242 111.040 108.800 -0.003 0.000 2.246 204 G HA2 -0.286 3.745 3.960 0.118 0.000 0.273 204 G HA3 -0.286 3.745 3.960 0.118 0.000 0.273 204 G C -0.289 174.634 174.900 0.038 0.000 1.055 204 G CA 0.231 45.339 45.100 0.014 0.000 0.851 204 G HN 0.274 nan 8.290 nan 0.000 0.500 205 K N -0.043 120.400 120.400 0.072 0.000 2.156 205 K HA 0.366 4.757 4.320 0.118 0.000 0.254 205 K C -0.635 176.044 176.600 0.132 0.000 0.950 205 K CA -1.000 55.362 56.287 0.125 0.000 0.849 205 K CB 1.481 34.109 32.500 0.214 0.000 1.100 205 K HN 0.109 nan 8.250 nan 0.000 0.434 206 D N 2.370 122.847 120.400 0.128 0.000 2.348 206 D HA 0.064 4.775 4.640 0.118 0.000 0.259 206 D C -0.998 175.350 176.300 0.080 0.000 1.296 206 D CA -0.144 53.919 54.000 0.104 0.000 0.931 206 D CB 0.294 41.183 40.800 0.149 0.000 1.067 206 D HN 0.063 nan 8.370 nan 0.000 0.503 207 V N 4.199 124.120 119.914 0.012 0.000 2.293 207 V HA 0.570 4.760 4.120 0.118 0.000 0.275 207 V C 0.776 176.779 176.094 -0.150 0.000 1.021 207 V CA -0.957 61.312 62.300 -0.051 0.000 0.815 207 V CB 0.651 32.462 31.823 -0.019 0.000 1.025 207 V HN 0.702 nan 8.190 nan 0.000 0.448 208 A N 5.939 128.593 122.820 -0.276 0.000 2.313 208 A HA 0.819 5.210 4.320 0.118 0.000 0.261 208 A C -0.303 177.140 177.584 -0.235 0.000 1.090 208 A CA -0.410 51.397 52.037 -0.383 0.000 0.807 208 A CB 0.445 18.982 19.000 -0.770 0.000 1.055 208 A HN 0.780 nan 8.150 nan 0.000 0.492 209 L N 0.588 121.674 121.223 -0.227 0.000 2.309 209 L HA 0.625 5.036 4.340 0.118 0.000 0.282 209 L C 0.424 177.207 176.870 -0.145 0.000 1.036 209 L CA -0.447 54.272 54.840 -0.202 0.000 0.806 209 L CB 1.567 43.452 42.059 -0.290 0.000 1.220 209 L HN 0.725 nan 8.230 nan 0.000 0.429 210 A N 2.924 125.676 122.820 -0.113 0.000 2.317 210 A HA 0.505 4.896 4.320 0.118 0.000 0.327 210 A C -0.388 177.151 177.584 -0.075 0.000 1.178 210 A CA -0.727 51.263 52.037 -0.078 0.000 0.817 210 A CB 0.604 19.568 19.000 -0.060 0.000 1.189 210 A HN 0.712 nan 8.150 nan 0.000 0.489 211 K N 1.736 122.102 120.400 -0.058 0.000 2.402 211 K HA 0.319 4.710 4.320 0.118 0.000 0.285 211 K C 0.789 177.356 176.600 -0.054 0.000 1.054 211 K CA 0.451 56.708 56.287 -0.049 0.000 1.001 211 K CB 0.707 33.190 32.500 -0.028 0.000 0.946 211 K HN 0.797 nan 8.250 nan 0.000 0.473 212 G N 2.227 110.984 108.800 -0.072 0.000 2.557 212 G HA2 0.248 4.279 3.960 0.118 0.000 0.302 212 G HA3 0.248 4.279 3.960 0.118 0.000 0.302 212 G C -0.934 173.905 174.900 -0.102 0.000 1.311 212 G CA -0.300 44.756 45.100 -0.072 0.000 1.030 212 G HN 0.471 nan 8.290 nan 0.000 0.509 213 E N -1.753 118.400 120.200 -0.078 0.000 2.222 213 E HA 0.418 4.839 4.350 0.118 0.000 0.267 213 E C -0.066 176.494 176.600 -0.067 0.000 0.884 213 E CA -0.673 55.694 56.400 -0.054 0.000 0.764 213 E CB 1.479 31.186 29.700 0.013 0.000 1.169 213 E HN 0.416 nan 8.360 nan 0.000 0.413 214 Y N 0.959 121.263 120.300 0.006 0.000 2.446 214 Y HA -0.228 4.392 4.550 0.117 0.000 0.287 214 Y C 2.093 177.984 175.900 -0.015 0.000 1.159 214 Y CA 1.476 59.575 58.100 -0.001 0.000 1.297 214 Y CB -0.083 38.369 38.460 -0.013 0.000 0.974 214 Y HN 0.471 nan 8.280 nan 0.000 0.557 215 S N -0.986 114.773 115.700 0.098 0.000 2.528 215 S HA -0.064 4.477 4.470 0.118 0.000 0.219 215 S C 1.214 175.850 174.600 0.059 0.000 0.985 215 S CA 0.255 58.452 58.200 -0.005 0.000 0.914 215 S CB -0.396 62.749 63.200 -0.091 0.000 0.776 215 S HN 0.339 nan 8.310 nan 0.000 0.526 216 N N 1.998 120.760 118.700 0.103 0.000 2.938 216 N HA 0.107 4.918 4.740 0.118 0.000 0.286 216 N C -0.179 175.433 175.510 0.169 0.000 1.316 216 N CA -0.263 52.888 53.050 0.169 0.000 1.063 216 N CB -1.249 37.305 38.487 0.113 0.000 1.388 216 N HN 0.430 nan 8.380 nan 0.000 0.545 217 L N 0.761 122.116 121.223 0.219 0.000 2.573 217 L HA -0.059 4.352 4.340 0.118 0.000 0.290 217 L C 0.631 177.572 176.870 0.119 0.000 1.247 217 L CA 0.876 55.818 54.840 0.170 0.000 0.876 217 L CB 0.398 42.587 42.059 0.218 0.000 1.123 217 L HN 0.215 nan 8.230 nan 0.000 0.505 218 K N 5.951 126.380 120.400 0.050 0.000 2.307 218 K HA 0.392 4.783 4.320 0.118 0.000 0.263 218 K C -1.008 175.584 176.600 -0.013 0.000 0.973 218 K CA -0.548 55.734 56.287 -0.009 0.000 0.846 218 K CB 0.647 33.128 32.500 -0.032 0.000 1.100 218 K HN 0.624 nan 8.250 nan 0.000 0.438 219 I N 5.318 125.862 120.570 -0.044 0.000 2.276 219 I HA 0.085 4.326 4.170 0.118 0.000 0.290 219 I C 0.458 176.537 176.117 -0.064 0.000 1.109 219 I CA -0.287 60.987 61.300 -0.044 0.000 1.229 219 I CB 1.035 38.995 38.000 -0.066 0.000 1.452 219 I HN 0.709 nan 8.210 nan 0.000 0.497 220 T N 1.391 115.919 114.554 -0.044 0.000 3.038 220 T HA 0.047 4.468 4.350 0.118 0.000 0.244 220 T C 0.984 175.661 174.700 -0.038 0.000 1.016 220 T CA 0.349 62.420 62.100 -0.049 0.000 1.098 220 T CB 0.363 69.208 68.868 -0.039 0.000 0.954 220 T HN 0.665 nan 8.240 nan 0.000 0.469 221 T N -0.109 114.431 114.554 -0.024 0.000 2.952 221 T HA 0.472 4.893 4.350 0.118 0.000 0.286 221 T C 1.435 176.127 174.700 -0.014 0.000 1.024 221 T CA -0.687 61.404 62.100 -0.016 0.000 1.029 221 T CB 1.485 70.348 68.868 -0.009 0.000 1.094 221 T HN -0.128 nan 8.240 nan 0.000 0.515 222 V N 1.220 121.128 119.914 -0.010 0.000 2.828 222 V HA -0.129 4.062 4.120 0.118 0.000 0.260 222 V C 2.675 178.768 176.094 -0.001 0.000 1.101 222 V CA 2.052 64.349 62.300 -0.006 0.000 1.123 222 V CB -1.764 30.058 31.823 -0.003 0.000 0.704 222 V HN 1.053 nan 8.190 nan 0.000 0.493 223 T N -0.258 114.296 114.554 -0.000 0.000 2.809 223 T HA -0.127 4.294 4.350 0.118 0.000 0.260 223 T C 1.673 176.377 174.700 0.007 0.000 1.039 223 T CA 1.418 63.520 62.100 0.003 0.000 1.141 223 T CB -0.332 68.537 68.868 0.002 0.000 0.869 223 T HN 0.492 nan 8.240 nan 0.000 0.437 224 D N 1.369 121.773 120.400 0.007 0.000 2.158 224 D HA -0.068 4.643 4.640 0.118 0.000 0.197 224 D C 2.111 178.425 176.300 0.022 0.000 0.995 224 D CA 0.626 54.636 54.000 0.016 0.000 0.846 224 D CB -0.388 40.417 40.800 0.008 0.000 0.941 224 D HN 0.260 nan 8.370 nan 0.000 0.456 225 L N 0.711 121.939 121.223 0.007 0.000 2.012 225 L HA -0.234 4.177 4.340 0.118 0.000 0.210 225 L C 2.318 179.198 176.870 0.018 0.000 1.073 225 L CA 1.544 56.387 54.840 0.006 0.000 0.748 225 L CB -0.103 41.953 42.059 -0.005 0.000 0.891 225 L HN 0.009 nan 8.230 nan 0.000 0.431 226 K N -0.099 120.309 120.400 0.014 0.000 2.032 226 K HA -0.202 4.189 4.320 0.118 0.000 0.209 226 K C 1.951 178.561 176.600 0.016 0.000 1.048 226 K CA 1.527 57.822 56.287 0.013 0.000 0.927 226 K CB -0.264 32.240 32.500 0.007 0.000 0.712 226 K HN 0.297 nan 8.250 nan 0.000 0.441 227 I N 1.168 121.749 120.570 0.018 0.000 2.208 227 I HA -0.316 3.925 4.170 0.118 0.000 0.245 227 I C 2.548 178.678 176.117 0.023 0.000 1.097 227 I CA 1.163 62.469 61.300 0.010 0.000 1.363 227 I CB -0.393 37.613 38.000 0.010 0.000 1.051 227 I HN 0.207 nan 8.210 nan 0.000 0.413 228 A N 0.756 123.630 122.820 0.089 0.000 1.877 228 A HA -0.223 4.168 4.320 0.118 0.000 0.216 228 A C 2.316 179.987 177.584 0.145 0.000 1.186 228 A CA 1.596 53.761 52.037 0.213 0.000 0.620 228 A CB -0.465 18.666 19.000 0.218 0.000 0.822 228 A HN 0.293 nan 8.150 nan 0.000 0.443 229 K N 0.397 120.839 120.400 0.070 0.000 2.044 229 K HA -0.170 4.221 4.320 0.118 0.000 0.210 229 K C 2.336 178.956 176.600 0.033 0.000 1.049 229 K CA 1.855 58.170 56.287 0.046 0.000 0.927 229 K CB -0.314 32.203 32.500 0.028 0.000 0.713 229 K HN 0.670 nan 8.250 nan 0.000 0.443 230 S N 0.571 116.279 115.700 0.012 0.000 2.474 230 S HA -0.095 4.446 4.470 0.118 0.000 0.235 230 S C 1.832 176.413 174.600 -0.031 0.000 0.997 230 S CA 0.945 59.139 58.200 -0.008 0.000 0.949 230 S CB -0.197 62.993 63.200 -0.018 0.000 0.766 230 S HN 0.208 nan 8.310 nan 0.000 0.517 231 M N 0.721 120.291 119.600 -0.050 0.000 2.558 231 M HA 0.273 4.824 4.480 0.118 0.000 0.255 231 M C 0.600 176.878 176.300 -0.038 0.000 1.113 231 M CA 0.605 55.827 55.300 -0.130 0.000 1.097 231 M CB -0.121 32.240 32.600 -0.399 0.000 1.426 231 M HN 0.515 nan 8.290 nan 0.000 0.488 232 I N -2.573 118.022 120.570 0.042 0.000 3.654 232 I HA 0.375 4.616 4.170 0.118 0.000 0.337 232 I C -0.395 175.752 176.117 0.050 0.000 1.568 232 I CA -0.613 60.732 61.300 0.075 0.000 1.115 232 I CB -0.287 37.790 38.000 0.128 0.000 1.300 232 I HN -0.095 nan 8.210 nan 0.000 0.471 233 E N 0.000 120.215 120.200 0.025 0.000 2.725 233 E HA 0.000 4.421 4.350 0.118 0.000 0.291 233 E CA 0.000 56.412 56.400 0.019 0.000 0.976 233 E CB 0.000 29.713 29.700 0.021 0.000 0.812 233 E HN 0.000 nan 8.360 nan 0.000 0.440