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 1tx3_1_D DATA FIRST_RESID 2 DATA SEQUENCE SFIKPIYQDI NSILIGQKVK RXXXXXXXXX XXXEPFEKLV YKFLKENLSD DATA SEQUENCE LTFKQYEYLN DLFMKNPAII GHEARYKLFN SPTLLFLLSR GKAATENWSI DATA SEQUENCE ENLFEEKQND TADILLVKDQ FYELLDVKTR NISKSAQAPN IISAYKLAQT DATA SEQUENCE CAKMIDNKEF DLFDINYLEV DWELNGEDLV CVSTSFAELF KSEPSELYIN DATA SEQUENCE WAAAMQIQFH VRDLDQGFNG TREEWAKSYL KHFVTQAEQR AISMIDKFVK DATA SEQUENCE PFKKYI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.374 174.600 -0.376 0.000 1.055 2 S CA 0.000 58.057 58.200 -0.239 0.000 1.107 2 S CB 0.000 63.222 63.200 0.036 0.000 0.593 3 F N 3.513 123.545 119.950 0.136 0.000 2.678 3 F HA 0.469 4.996 4.527 -0.000 0.000 0.305 3 F C 1.451 177.263 175.800 0.021 0.000 1.090 3 F CA -0.277 57.759 58.000 0.059 0.000 1.272 3 F CB -0.077 38.950 39.000 0.045 0.000 1.060 3 F HN 0.468 nan 8.300 nan 0.000 0.576 4 I N -0.705 119.931 120.570 0.110 0.000 2.556 4 I HA -0.082 4.088 4.170 -0.000 0.000 0.251 4 I C 2.602 178.615 176.117 -0.174 0.000 1.105 4 I CA 0.388 61.697 61.300 0.015 0.000 1.436 4 I CB -0.334 37.692 38.000 0.044 0.000 1.139 4 I HN -0.149 nan 8.210 nan 0.000 0.438 5 K N 1.606 121.784 120.400 -0.369 0.000 2.059 5 K HA -0.202 4.118 4.320 -0.000 0.000 0.212 5 K C -0.360 176.166 176.600 -0.124 0.000 1.050 5 K CA 2.221 58.247 56.287 -0.435 0.000 0.927 5 K CB -1.445 30.910 32.500 -0.241 0.000 0.714 5 K HN 0.180 nan 8.250 nan 0.000 0.447 6 P HA -0.122 nan 4.420 nan 0.000 0.218 6 P C 1.203 178.522 177.300 0.032 0.000 1.148 6 P CA 1.317 64.425 63.100 0.013 0.000 0.822 6 P CB -0.085 31.637 31.700 0.037 0.000 0.784 7 I N -6.547 114.050 120.570 0.045 0.000 3.927 7 I HA 0.230 4.399 4.170 -0.000 0.000 0.332 7 I C 1.619 177.795 176.117 0.098 0.000 1.485 7 I CA -0.373 60.972 61.300 0.075 0.000 1.131 7 I CB -0.427 37.630 38.000 0.093 0.000 1.092 7 I HN -0.211 nan 8.210 nan 0.000 0.410 8 Y N 2.700 122.948 120.300 -0.086 0.000 2.207 8 Y HA -0.284 4.266 4.550 -0.000 0.000 0.287 8 Y C 2.730 178.599 175.900 -0.052 0.000 1.156 8 Y CA 2.720 60.747 58.100 -0.121 0.000 1.182 8 Y CB -0.681 37.616 38.460 -0.270 0.000 0.979 8 Y HN 0.457 nan 8.280 nan 0.000 0.521 9 Q N 0.329 120.037 119.800 -0.153 0.000 2.197 9 Q HA -0.210 4.130 4.340 -0.000 0.000 0.207 9 Q C 1.660 177.539 176.000 -0.201 0.000 0.984 9 Q CA 2.116 57.796 55.803 -0.206 0.000 0.869 9 Q CB -0.891 27.814 28.738 -0.055 0.000 0.906 9 Q HN 0.670 nan 8.270 nan 0.000 0.426 10 D N -0.312 120.030 120.400 -0.098 0.000 2.144 10 D HA 0.026 4.666 4.640 -0.000 0.000 0.207 10 D C 1.838 178.011 176.300 -0.212 0.000 0.970 10 D CA 0.814 54.798 54.000 -0.026 0.000 0.853 10 D CB -0.284 40.630 40.800 0.191 0.000 1.007 10 D HN 0.530 nan 8.370 nan 0.000 0.469 11 I N 1.097 121.504 120.570 -0.271 0.000 2.361 11 I HA -0.299 3.871 4.170 -0.000 0.000 0.251 11 I C 1.825 177.643 176.117 -0.499 0.000 1.133 11 I CA 1.149 62.045 61.300 -0.674 0.000 1.413 11 I CB 0.054 37.915 38.000 -0.231 0.000 1.073 11 I HN -0.096 nan 8.210 nan 0.000 0.424 12 N N 0.096 118.496 118.700 -0.501 0.000 2.309 12 N HA -0.163 4.577 4.740 -0.000 0.000 0.182 12 N C 1.659 177.004 175.510 -0.275 0.000 1.018 12 N CA 1.918 54.699 53.050 -0.448 0.000 0.876 12 N CB -0.011 38.020 38.487 -0.759 0.000 0.972 12 N HN 0.292 nan 8.380 nan 0.000 0.434 13 S N -0.338 115.204 115.700 -0.264 0.000 2.371 13 S HA 0.080 4.550 4.470 -0.000 0.000 0.221 13 S C 1.734 176.241 174.600 -0.156 0.000 1.036 13 S CA 0.457 58.557 58.200 -0.167 0.000 0.965 13 S CB -0.122 63.003 63.200 -0.125 0.000 0.845 13 S HN 0.226 nan 8.310 nan 0.000 0.475 14 I N 2.069 122.491 120.570 -0.245 0.000 2.286 14 I HA -0.107 4.063 4.170 -0.000 0.000 0.248 14 I C 2.035 178.058 176.117 -0.155 0.000 1.115 14 I CA 1.017 62.186 61.300 -0.217 0.000 1.392 14 I CB -0.579 37.187 38.000 -0.390 0.000 1.065 14 I HN 0.211 nan 8.210 nan 0.000 0.418 15 L N -0.170 120.943 121.223 -0.183 0.000 2.017 15 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 15 L C 1.004 177.892 176.870 0.030 0.000 1.073 15 L CA 0.561 55.373 54.840 -0.047 0.000 0.745 15 L CB -0.389 41.651 42.059 -0.033 0.000 0.894 15 L HN 0.058 nan 8.230 nan 0.000 0.432 16 I N 1.768 122.334 120.570 -0.007 0.000 2.978 16 I HA -0.096 4.074 4.170 -0.000 0.000 0.293 16 I C 0.944 177.092 176.117 0.052 0.000 1.218 16 I CA 0.664 61.977 61.300 0.021 0.000 1.393 16 I CB -1.036 36.959 38.000 -0.008 0.000 1.394 16 I HN 0.386 nan 8.210 nan 0.000 0.541 17 G N 5.897 114.757 108.800 0.101 0.000 2.434 17 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.224 17 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.224 17 G C -0.415 174.545 174.900 0.100 0.000 0.807 17 G CA 0.210 45.378 45.100 0.113 0.000 1.113 17 G HN 0.978 nan 8.290 nan 0.000 0.327 18 Q N -1.224 118.655 119.800 0.131 0.000 2.617 18 Q HA 0.685 5.025 4.340 -0.000 0.000 0.270 18 Q C 0.218 176.230 176.000 0.019 0.000 0.967 18 Q CA 0.147 55.990 55.803 0.067 0.000 0.887 18 Q CB 0.470 29.237 28.738 0.048 0.000 1.516 18 Q HN 2.107 nan 8.270 nan 0.000 0.395 19 K N -0.536 119.851 120.400 -0.022 0.000 2.373 19 K HA -0.068 4.252 4.320 -0.000 0.000 0.170 19 K C 0.443 176.943 176.600 -0.166 0.000 1.479 19 K CA 1.332 57.568 56.287 -0.085 0.000 0.737 19 K CB -2.578 29.857 32.500 -0.108 0.000 0.601 19 K HN 2.125 nan 8.250 nan 0.000 0.972 20 V N -2.451 117.302 119.914 -0.268 0.000 3.699 20 V HA 0.137 4.257 4.120 -0.000 0.000 0.464 20 V C 1.530 177.504 176.094 -0.199 0.000 0.681 20 V CA 2.279 64.349 62.300 -0.383 0.000 1.940 20 V CB -2.871 28.449 31.823 -0.838 0.000 2.368 20 V HN 2.035 nan 8.190 nan 0.000 0.496 21 K N 4.178 124.490 120.400 -0.146 0.000 2.521 21 K HA 0.702 5.022 4.320 -0.000 0.000 0.182 21 K C 0.783 177.342 176.600 -0.068 0.000 1.096 21 K CA 1.564 57.804 56.287 -0.078 0.000 1.167 21 K CB 0.354 32.819 32.500 -0.058 0.000 1.596 21 K HN 0.965 nan 8.250 nan 0.000 0.467 36 P HA 0.245 nan 4.420 nan 0.000 0.251 36 P C 0.712 177.865 177.300 -0.245 0.000 1.223 36 P CA 0.573 63.533 63.100 -0.232 0.000 0.796 36 P CB -0.221 31.273 31.700 -0.342 0.000 1.068 37 F N -0.332 119.569 119.950 -0.082 0.000 2.293 37 F HA -0.062 4.465 4.527 -0.000 0.000 0.300 37 F C 2.452 178.273 175.800 0.035 0.000 1.086 37 F CA 1.356 59.341 58.000 -0.025 0.000 1.375 37 F CB -0.033 38.949 39.000 -0.030 0.000 1.045 37 F HN 0.068 nan 8.300 nan 0.000 0.516 38 E N 1.616 121.936 120.200 0.199 0.000 2.204 38 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 38 E C 2.362 179.057 176.600 0.159 0.000 0.990 38 E CA 1.545 58.046 56.400 0.169 0.000 0.821 38 E CB 0.018 29.794 29.700 0.127 0.000 0.750 38 E HN 0.437 nan 8.360 nan 0.000 0.477 39 K N 0.965 121.432 120.400 0.112 0.000 2.062 39 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 39 K C 2.383 179.084 176.600 0.168 0.000 1.051 39 K CA 1.088 57.454 56.287 0.132 0.000 0.941 39 K CB -0.970 31.567 32.500 0.061 0.000 0.719 39 K HN 0.171 nan 8.250 nan 0.000 0.440 40 L N 0.724 122.015 121.223 0.114 0.000 2.131 40 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 40 L C 2.538 179.514 176.870 0.176 0.000 1.092 40 L CA 0.815 55.726 54.840 0.118 0.000 0.759 40 L CB -0.517 41.589 42.059 0.079 0.000 0.903 40 L HN 0.179 nan 8.230 nan 0.000 0.435 41 V N -0.963 119.072 119.914 0.203 0.000 2.307 41 V HA -0.315 3.805 4.120 -0.000 0.000 0.245 41 V C 2.240 178.489 176.094 0.259 0.000 1.045 41 V CA 1.765 64.202 62.300 0.228 0.000 1.024 41 V CB -0.687 31.272 31.823 0.226 0.000 0.651 41 V HN 0.380 nan 8.190 nan 0.000 0.449 42 Y N 1.292 121.669 120.300 0.129 0.000 2.224 42 Y HA -0.220 4.330 4.550 -0.000 0.000 0.289 42 Y C 2.602 178.558 175.900 0.094 0.000 1.146 42 Y CA 2.128 60.287 58.100 0.099 0.000 1.182 42 Y CB -0.250 38.257 38.460 0.078 0.000 0.983 42 Y HN 0.158 nan 8.280 nan 0.000 0.524 43 K N -0.710 119.734 120.400 0.074 0.000 2.032 43 K HA -0.242 4.078 4.320 -0.000 0.000 0.209 43 K C 2.131 178.721 176.600 -0.018 0.000 1.048 43 K CA 1.794 58.075 56.287 -0.011 0.000 0.927 43 K CB -0.674 31.882 32.500 0.093 0.000 0.712 43 K HN 0.339 nan 8.250 nan 0.000 0.441 44 F N 1.822 121.737 119.950 -0.059 0.000 2.046 44 F HA -0.171 4.356 4.527 -0.000 0.000 0.297 44 F C 1.817 177.563 175.800 -0.091 0.000 1.123 44 F CA 1.530 59.499 58.000 -0.051 0.000 1.199 44 F CB -0.344 38.654 39.000 -0.004 0.000 0.972 44 F HN -0.024 nan 8.300 nan 0.000 0.474 45 L N 0.269 121.482 121.223 -0.016 0.000 2.191 45 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 45 L C 2.400 179.095 176.870 -0.291 0.000 1.103 45 L CA 1.530 56.285 54.840 -0.142 0.000 0.769 45 L CB -1.322 40.725 42.059 -0.019 0.000 0.908 45 L HN 0.202 nan 8.230 nan 0.000 0.438 46 K N 0.359 120.530 120.400 -0.380 0.000 2.569 46 K HA 0.006 4.326 4.320 -0.000 0.000 0.193 46 K C 1.331 177.756 176.600 -0.291 0.000 1.026 46 K CA 0.770 56.803 56.287 -0.423 0.000 1.093 46 K CB -0.455 31.672 32.500 -0.621 0.000 0.849 46 K HN 0.555 nan 8.250 nan 0.000 0.509 47 E N -1.111 118.906 120.200 -0.303 0.000 2.520 47 E HA 0.058 4.408 4.350 -0.000 0.000 0.201 47 E C 1.239 177.669 176.600 -0.284 0.000 0.894 47 E CA -0.042 56.196 56.400 -0.269 0.000 1.161 47 E CB 0.406 29.937 29.700 -0.282 0.000 1.137 47 E HN 0.375 nan 8.360 nan 0.000 0.510 48 N N 0.998 119.466 118.700 -0.387 0.000 2.207 48 N HA -0.010 4.730 4.740 -0.000 0.000 0.182 48 N C 1.071 176.443 175.510 -0.230 0.000 1.020 48 N CA 0.964 53.821 53.050 -0.321 0.000 0.858 48 N CB 0.453 38.684 38.487 -0.426 0.000 0.991 48 N HN 0.088 nan 8.380 nan 0.000 0.427 49 L N 0.797 121.878 121.223 -0.237 0.000 3.141 49 L HA 0.295 4.635 4.340 -0.000 0.000 0.263 49 L C 1.379 178.095 176.870 -0.257 0.000 1.312 49 L CA -0.202 54.513 54.840 -0.208 0.000 1.012 49 L CB 0.386 42.350 42.059 -0.158 0.000 1.408 49 L HN 0.043 nan 8.230 nan 0.000 0.559 50 S N -0.698 114.853 115.700 -0.249 0.000 2.660 50 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 50 S C 1.414 175.861 174.600 -0.256 0.000 0.966 50 S CA 0.861 58.905 58.200 -0.261 0.000 0.940 50 S CB -0.115 62.968 63.200 -0.196 0.000 0.773 50 S HN 0.287 nan 8.310 nan 0.000 0.535 51 D N 0.014 120.263 120.400 -0.253 0.000 2.369 51 D HA 0.237 4.877 4.640 -0.000 0.000 0.211 51 D C 0.541 176.665 176.300 -0.293 0.000 1.077 51 D CA 0.249 54.128 54.000 -0.202 0.000 0.842 51 D CB 0.503 41.218 40.800 -0.143 0.000 0.947 51 D HN 0.473 nan 8.370 nan 0.000 0.509 52 L N -3.349 117.588 121.223 -0.477 0.000 3.794 52 L HA 0.410 4.750 4.340 -0.000 0.000 0.364 52 L C -0.302 176.183 176.870 -0.642 0.000 1.297 52 L CA -0.411 54.109 54.840 -0.533 0.000 1.130 52 L CB 0.119 41.935 42.059 -0.406 0.000 1.442 52 L HN -0.370 nan 8.230 nan 0.000 0.616 53 T N 1.643 115.709 114.554 -0.815 0.000 2.770 53 T HA 0.777 5.126 4.350 -0.000 0.000 0.297 53 T C -0.995 173.343 174.700 -0.603 0.000 0.997 53 T CA 0.174 61.965 62.100 -0.514 0.000 0.949 53 T CB 0.789 69.463 68.868 -0.323 0.000 0.941 53 T HN 0.030 nan 8.240 nan 0.000 0.457 54 F N 0.851 120.882 119.950 0.136 0.000 2.626 54 F HA 0.686 5.213 4.527 -0.000 0.000 0.311 54 F C 0.427 176.280 175.800 0.088 0.000 1.088 54 F CA -1.454 56.639 58.000 0.155 0.000 0.949 54 F CB 0.969 40.041 39.000 0.118 0.000 1.322 54 F HN 0.406 nan 8.300 nan 0.000 0.461 55 K N 0.119 120.590 120.400 0.119 0.000 2.098 55 K HA 0.402 4.722 4.320 -0.000 0.000 0.257 55 K C 0.845 177.360 176.600 -0.141 0.000 0.999 55 K CA -0.215 55.969 56.287 -0.173 0.000 0.924 55 K CB 0.580 32.729 32.500 -0.585 0.000 1.028 55 K HN 0.798 nan 8.250 nan 0.000 0.466 56 Q N 0.128 119.881 119.800 -0.078 0.000 1.978 56 Q HA -0.294 4.046 4.340 -0.000 0.000 0.211 56 Q C 2.022 178.040 176.000 0.030 0.000 1.013 56 Q CA 3.427 59.237 55.803 0.011 0.000 0.869 56 Q CB -0.799 27.956 28.738 0.028 0.000 0.953 56 Q HN 0.945 nan 8.270 nan 0.000 0.415 57 Y N -0.838 119.491 120.300 0.048 0.000 2.333 57 Y HA 0.004 4.554 4.550 -0.000 0.000 0.290 57 Y C 1.653 177.629 175.900 0.126 0.000 1.144 57 Y CA 1.260 59.407 58.100 0.078 0.000 1.228 57 Y CB -0.528 37.984 38.460 0.087 0.000 0.985 57 Y HN 0.213 nan 8.280 nan 0.000 0.542 58 E N -0.135 119.783 120.200 -0.470 0.000 2.047 58 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 58 E C 1.817 178.323 176.600 -0.156 0.000 0.987 58 E CA 1.422 57.674 56.400 -0.245 0.000 0.799 58 E CB -0.499 29.061 29.700 -0.233 0.000 0.752 58 E HN 0.627 nan 8.360 nan 0.000 0.449 59 Y N 1.607 121.792 120.300 -0.192 0.000 2.224 59 Y HA -0.192 4.358 4.550 -0.000 0.000 0.289 59 Y C 1.841 177.598 175.900 -0.239 0.000 1.146 59 Y CA 1.217 59.191 58.100 -0.210 0.000 1.182 59 Y CB -0.165 38.295 38.460 0.000 0.000 0.983 59 Y HN -0.047 nan 8.280 nan 0.000 0.524 60 L N -0.063 121.005 121.223 -0.258 0.000 2.027 60 L HA -0.242 4.098 4.340 -0.000 0.000 0.206 60 L C 2.159 178.660 176.870 -0.614 0.000 1.074 60 L CA 1.406 55.957 54.840 -0.481 0.000 0.745 60 L CB -0.657 41.381 42.059 -0.034 0.000 0.898 60 L HN 0.217 nan 8.230 nan 0.000 0.433 61 N N -0.236 118.371 118.700 -0.156 0.000 2.309 61 N HA -0.194 4.546 4.740 -0.000 0.000 0.182 61 N C 1.448 176.892 175.510 -0.111 0.000 1.018 61 N CA 1.264 54.335 53.050 0.034 0.000 0.876 61 N CB -0.220 38.445 38.487 0.296 0.000 0.972 61 N HN 0.327 nan 8.380 nan 0.000 0.434 62 D N 0.572 120.784 120.400 -0.313 0.000 2.137 62 D HA -0.048 4.592 4.640 -0.000 0.000 0.202 62 D C 1.966 178.027 176.300 -0.399 0.000 0.970 62 D CA 0.157 53.955 54.000 -0.337 0.000 0.837 62 D CB -0.026 40.476 40.800 -0.497 0.000 0.981 62 D HN 0.052 nan 8.370 nan 0.000 0.475 63 L N -0.207 120.612 121.223 -0.675 0.000 2.017 63 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 63 L C 1.883 178.497 176.870 -0.427 0.000 1.073 63 L CA 1.614 56.043 54.840 -0.685 0.000 0.745 63 L CB -0.740 40.659 42.059 -1.100 0.000 0.894 63 L HN -0.050 nan 8.230 nan 0.000 0.432 64 F N -1.128 118.456 119.950 -0.610 0.000 2.407 64 F HA -0.031 4.496 4.527 -0.000 0.000 0.299 64 F C 2.373 177.996 175.800 -0.294 0.000 1.097 64 F CA 1.037 58.614 58.000 -0.706 0.000 1.422 64 F CB -0.936 37.039 39.000 -1.707 0.000 1.067 64 F HN 0.200 nan 8.300 nan 0.000 0.539 65 M N -0.114 119.521 119.600 0.058 0.000 2.388 65 M HA -0.083 4.397 4.480 -0.000 0.000 0.265 65 M C 1.541 177.874 176.300 0.055 0.000 1.088 65 M CA 1.360 56.770 55.300 0.183 0.000 1.134 65 M CB -0.110 32.593 32.600 0.173 0.000 1.384 65 M HN -0.127 nan 8.290 nan 0.000 0.447 66 K N 0.356 120.743 120.400 -0.023 0.000 2.525 66 K HA 0.074 4.394 4.320 -0.000 0.000 0.192 66 K C -0.300 176.288 176.600 -0.020 0.000 1.029 66 K CA 0.308 56.576 56.287 -0.031 0.000 1.029 66 K CB 0.042 32.502 32.500 -0.067 0.000 0.814 66 K HN 0.366 nan 8.250 nan 0.000 0.503 67 N N 1.024 119.719 118.700 -0.009 0.000 2.733 67 N HA 0.078 4.818 4.740 -0.000 0.000 0.271 67 N C -2.332 173.186 175.510 0.014 0.000 1.720 67 N CA -0.825 52.219 53.050 -0.009 0.000 0.803 67 N CB 1.360 39.828 38.487 -0.031 0.000 1.208 67 N HN -0.008 nan 8.380 nan 0.000 0.498 68 P HA -0.104 nan 4.420 nan 0.000 0.218 68 P C 1.122 178.434 177.300 0.020 0.000 1.149 68 P CA 0.922 64.052 63.100 0.049 0.000 0.817 68 P CB 0.460 32.182 31.700 0.037 0.000 0.785 69 A N -0.365 122.456 122.820 0.001 0.000 2.209 69 A HA 0.040 4.360 4.320 -0.000 0.000 0.212 69 A C 1.230 178.800 177.584 -0.023 0.000 1.158 69 A CA 0.415 52.446 52.037 -0.010 0.000 0.742 69 A CB -0.775 18.219 19.000 -0.011 0.000 0.790 69 A HN 0.066 nan 8.150 nan 0.000 0.472 70 I N 1.494 122.043 120.570 -0.035 0.000 2.308 70 I HA 0.326 4.496 4.170 -0.000 0.000 0.293 70 I C -0.250 175.810 176.117 -0.094 0.000 1.078 70 I CA -0.211 61.049 61.300 -0.068 0.000 1.292 70 I CB -0.308 37.639 38.000 -0.089 0.000 1.423 70 I HN 0.109 nan 8.210 nan 0.000 0.493 71 I N 4.216 124.738 120.570 -0.081 0.000 2.603 71 I HA 0.764 4.934 4.170 -0.000 0.000 0.300 71 I C 0.499 176.561 176.117 -0.090 0.000 1.017 71 I CA -0.490 60.761 61.300 -0.080 0.000 1.098 71 I CB 2.130 40.104 38.000 -0.043 0.000 1.279 71 I HN 0.724 nan 8.210 nan 0.000 0.437 72 G N 3.573 112.321 108.800 -0.087 0.000 2.675 72 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.686 72 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.686 72 G C 0.298 175.125 174.900 -0.121 0.000 1.215 72 G CA -0.074 44.999 45.100 -0.045 0.000 0.777 72 G HN 0.960 nan 8.290 nan 0.000 0.638 73 H N -0.218 118.748 119.070 -0.174 0.000 2.357 73 H HA 0.064 4.620 4.556 -0.000 0.000 0.301 73 H C 2.343 177.533 175.328 -0.231 0.000 1.082 73 H CA 2.737 58.591 56.048 -0.323 0.000 1.342 73 H CB -0.899 28.748 29.762 -0.192 0.000 1.389 73 H HN 1.097 nan 8.280 nan 0.000 0.511 74 E N 2.044 121.778 120.200 -0.776 0.000 2.077 74 E HA 0.037 4.387 4.350 -0.000 0.000 0.193 74 E C 2.487 179.015 176.600 -0.121 0.000 0.989 74 E CA 1.605 57.792 56.400 -0.355 0.000 0.800 74 E CB -0.880 28.591 29.700 -0.381 0.000 0.746 74 E HN 0.758 nan 8.360 nan 0.000 0.452 75 A N 0.565 123.291 122.820 -0.156 0.000 1.898 75 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 75 A C 2.409 179.935 177.584 -0.096 0.000 1.181 75 A CA 1.584 53.563 52.037 -0.096 0.000 0.620 75 A CB -0.237 18.703 19.000 -0.099 0.000 0.819 75 A HN 0.420 nan 8.150 nan 0.000 0.442 76 R N -1.962 118.417 120.500 -0.202 0.000 2.090 76 R HA -0.078 4.262 4.340 -0.000 0.000 0.228 76 R C 1.865 178.169 176.300 0.007 0.000 1.110 76 R CA 1.350 57.291 56.100 -0.265 0.000 0.973 76 R CB -0.421 29.442 30.300 -0.728 0.000 0.869 76 R HN 0.588 nan 8.270 nan 0.000 0.440 77 Y N 1.403 121.763 120.300 0.100 0.000 2.315 77 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 77 Y C 1.909 177.957 175.900 0.246 0.000 1.154 77 Y CA 0.970 59.235 58.100 0.274 0.000 1.229 77 Y CB -0.127 38.431 38.460 0.162 0.000 0.980 77 Y HN -0.063 nan 8.280 nan 0.000 0.540 78 K N -0.080 120.467 120.400 0.246 0.000 2.362 78 K HA -0.072 4.248 4.320 -0.000 0.000 0.200 78 K C 1.798 178.465 176.600 0.111 0.000 1.046 78 K CA 0.629 57.008 56.287 0.154 0.000 0.952 78 K CB -0.330 32.214 32.500 0.074 0.000 0.753 78 K HN 0.375 nan 8.250 nan 0.000 0.466 79 L N 0.097 121.352 121.223 0.054 0.000 2.353 79 L HA -0.092 4.248 4.340 -0.000 0.000 0.220 79 L C 0.559 177.334 176.870 -0.158 0.000 1.133 79 L CA 0.744 55.531 54.840 -0.089 0.000 0.798 79 L CB -0.243 41.715 42.059 -0.168 0.000 0.922 79 L HN 0.024 nan 8.230 nan 0.000 0.445 80 F N 0.167 120.184 119.950 0.112 0.000 2.451 80 F HA 0.117 4.644 4.527 -0.000 0.000 0.356 80 F C 0.986 176.821 175.800 0.058 0.000 1.178 80 F CA -0.604 57.444 58.000 0.080 0.000 1.210 80 F CB -0.209 38.839 39.000 0.079 0.000 1.504 80 F HN -0.093 nan 8.300 nan 0.000 0.598 81 N N 2.236 121.046 118.700 0.184 0.000 3.105 81 N HA -0.018 4.722 4.740 -0.000 0.000 0.309 81 N C -0.649 174.935 175.510 0.123 0.000 1.291 81 N CA 0.174 53.303 53.050 0.132 0.000 1.153 81 N CB 0.003 38.553 38.487 0.106 0.000 1.447 81 N HN 0.302 nan 8.380 nan 0.000 0.555 82 S N -0.094 115.683 115.700 0.128 0.000 2.333 82 S HA 0.279 4.749 4.470 -0.000 0.000 0.250 82 S C -2.372 172.243 174.600 0.025 0.000 0.959 82 S CA -0.933 57.307 58.200 0.066 0.000 1.037 82 S CB 0.753 63.983 63.200 0.051 0.000 1.215 82 S HN 0.034 nan 8.310 nan 0.000 0.410 83 P HA -0.080 nan 4.420 nan 0.000 0.216 83 P C 1.460 178.728 177.300 -0.053 0.000 1.150 83 P CA 1.461 64.539 63.100 -0.035 0.000 0.843 83 P CB 0.082 31.755 31.700 -0.044 0.000 0.787 84 T N -0.401 114.127 114.554 -0.042 0.000 2.737 84 T HA -0.122 4.228 4.350 -0.000 0.000 0.265 84 T C 1.693 176.301 174.700 -0.153 0.000 1.038 84 T CA 0.963 63.045 62.100 -0.030 0.000 1.144 84 T CB -0.940 67.962 68.868 0.058 0.000 0.866 84 T HN -0.016 nan 8.240 nan 0.000 0.434 85 L N 1.007 122.090 121.223 -0.234 0.000 2.083 85 L HA 0.045 4.385 4.340 -0.000 0.000 0.209 85 L C 2.172 178.765 176.870 -0.462 0.000 1.083 85 L CA 1.205 55.800 54.840 -0.409 0.000 0.752 85 L CB -0.779 41.063 42.059 -0.361 0.000 0.899 85 L HN 0.189 nan 8.230 nan 0.000 0.433 86 L N -1.029 119.943 121.223 -0.418 0.000 1.990 86 L HA -0.266 4.074 4.340 -0.000 0.000 0.213 86 L C 2.347 178.921 176.870 -0.494 0.000 1.072 86 L CA 2.133 56.560 54.840 -0.688 0.000 0.755 86 L CB -1.187 40.665 42.059 -0.346 0.000 0.889 86 L HN 0.353 nan 8.230 nan 0.000 0.432 87 F N -0.837 118.874 119.950 -0.397 0.000 2.250 87 F HA -0.207 4.320 4.527 -0.000 0.000 0.301 87 F C 1.870 177.477 175.800 -0.322 0.000 1.077 87 F CA 1.511 59.318 58.000 -0.322 0.000 1.348 87 F CB -0.242 38.601 39.000 -0.261 0.000 1.040 87 F HN 0.187 nan 8.300 nan 0.000 0.509 88 L N -0.453 120.410 121.223 -0.599 0.000 2.249 88 L HA 0.067 4.407 4.340 -0.000 0.000 0.207 88 L C 1.773 178.332 176.870 -0.518 0.000 1.090 88 L CA 1.395 55.844 54.840 -0.651 0.000 0.802 88 L CB -0.351 41.363 42.059 -0.575 0.000 0.947 88 L HN 0.190 nan 8.230 nan 0.000 0.453 89 L N -2.128 118.801 121.223 -0.489 0.000 2.642 89 L HA 0.216 4.556 4.340 -0.000 0.000 0.233 89 L C 1.166 177.846 176.870 -0.318 0.000 1.077 89 L CA 0.035 54.668 54.840 -0.345 0.000 0.879 89 L CB -0.237 41.702 42.059 -0.200 0.000 1.151 89 L HN 0.149 nan 8.230 nan 0.000 0.495 90 S N 0.051 115.475 115.700 -0.460 0.000 2.569 90 S HA 0.109 4.579 4.470 -0.000 0.000 0.274 90 S C 0.693 175.222 174.600 -0.118 0.000 1.353 90 S CA -0.305 57.769 58.200 -0.210 0.000 1.023 90 S CB 1.789 64.904 63.200 -0.142 0.000 0.876 90 S HN 0.125 nan 8.310 nan 0.000 0.540 91 R N 1.560 122.050 120.500 -0.016 0.000 1.741 91 R HA 0.619 4.959 4.340 -0.000 0.000 0.135 91 R C 0.986 177.306 176.300 0.034 0.000 2.034 91 R CA 0.993 57.030 56.100 -0.106 0.000 1.732 91 R CB -0.716 29.377 30.300 -0.347 0.000 1.201 91 R HN 0.932 nan 8.270 nan 0.000 0.485 92 G N -0.804 108.071 108.800 0.125 0.000 2.680 92 G HA2 0.318 4.278 3.960 -0.000 0.000 0.290 92 G HA3 0.318 4.278 3.960 -0.000 0.000 0.290 92 G C -0.421 174.634 174.900 0.258 0.000 1.355 92 G CA -0.504 44.694 45.100 0.162 0.000 0.903 92 G HN 0.058 nan 8.290 nan 0.000 0.474 93 K N 0.291 120.827 120.400 0.227 0.000 1.985 93 K HA -0.059 4.261 4.320 -0.000 0.000 0.210 93 K C 2.738 179.359 176.600 0.035 0.000 1.047 93 K CA 1.602 58.001 56.287 0.187 0.000 0.932 93 K CB -0.792 31.751 32.500 0.072 0.000 0.716 93 K HN 0.460 nan 8.250 nan 0.000 0.439 94 A N 1.521 124.354 122.820 0.023 0.000 1.898 94 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 94 A C 2.437 180.076 177.584 0.091 0.000 1.181 94 A CA 2.024 54.070 52.037 0.015 0.000 0.620 94 A CB -0.653 18.356 19.000 0.015 0.000 0.819 94 A HN 0.318 nan 8.150 nan 0.000 0.442 95 A N -0.986 121.928 122.820 0.157 0.000 1.933 95 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 95 A C 2.247 180.091 177.584 0.433 0.000 1.175 95 A CA 2.274 54.487 52.037 0.293 0.000 0.628 95 A CB -1.083 18.090 19.000 0.289 0.000 0.814 95 A HN 0.428 nan 8.150 nan 0.000 0.444 96 T N -0.868 113.879 114.554 0.321 0.000 2.942 96 T HA -0.038 4.312 4.350 -0.000 0.000 0.265 96 T C 1.845 176.563 174.700 0.030 0.000 1.062 96 T CA 1.445 63.686 62.100 0.235 0.000 1.139 96 T CB -0.064 68.788 68.868 -0.027 0.000 0.883 96 T HN 0.659 nan 8.240 nan 0.000 0.468 97 E N 2.110 122.333 120.200 0.039 0.000 2.072 97 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 97 E C 1.779 178.393 176.600 0.024 0.000 0.982 97 E CA 1.095 57.502 56.400 0.012 0.000 0.803 97 E CB -0.153 29.539 29.700 -0.013 0.000 0.755 97 E HN 0.290 nan 8.360 nan 0.000 0.453 98 N N -0.225 118.506 118.700 0.051 0.000 2.467 98 N HA -0.040 4.700 4.740 -0.000 0.000 0.184 98 N C -0.314 175.194 175.510 -0.002 0.000 1.106 98 N CA 0.104 53.166 53.050 0.020 0.000 0.892 98 N CB -0.331 38.169 38.487 0.022 0.000 0.969 98 N HN 0.219 nan 8.380 nan 0.000 0.454 99 W N 2.904 124.103 121.300 -0.169 0.000 2.209 99 W HA 0.128 4.788 4.660 -0.000 0.000 0.344 99 W C 0.543 176.919 176.519 -0.239 0.000 1.285 99 W CA 0.454 57.615 57.345 -0.306 0.000 1.267 99 W CB 0.527 29.667 29.460 -0.533 0.000 1.167 99 W HN -0.001 nan 8.180 nan 0.000 0.574 100 S N 4.100 118.986 115.700 -1.356 0.000 2.615 100 S HA 0.224 4.694 4.470 -0.000 0.000 0.268 100 S C 0.406 174.073 174.600 -1.556 0.000 1.146 100 S CA -0.380 57.091 58.200 -1.215 0.000 0.818 100 S CB 0.281 63.170 63.200 -0.518 0.000 1.111 100 S HN 0.983 nan 8.310 nan 0.000 0.465 101 I N -1.874 118.143 120.570 -0.921 0.000 2.700 101 I HA 0.117 4.287 4.170 -0.000 0.000 0.261 101 I C 1.634 177.509 176.117 -0.404 0.000 1.219 101 I CA 1.755 62.727 61.300 -0.547 0.000 1.463 101 I CB -0.397 37.463 38.000 -0.232 0.000 1.092 101 I HN 0.698 nan 8.210 nan 0.000 0.452 102 E N 1.930 121.888 120.200 -0.403 0.000 2.481 102 E HA 0.013 4.363 4.350 -0.000 0.000 0.198 102 E C 0.150 176.578 176.600 -0.288 0.000 1.027 102 E CA 0.054 56.292 56.400 -0.270 0.000 0.900 102 E CB 0.076 29.656 29.700 -0.199 0.000 0.993 102 E HN 0.536 nan 8.360 nan 0.000 0.482 103 N N 0.282 118.714 118.700 -0.447 0.000 2.687 103 N HA 0.131 4.871 4.740 -0.000 0.000 0.275 103 N C -1.216 173.964 175.510 -0.549 0.000 1.789 103 N CA -0.279 52.542 53.050 -0.383 0.000 0.806 103 N CB 0.106 38.403 38.487 -0.317 0.000 1.256 103 N HN -0.094 nan 8.380 nan 0.000 0.500 104 L N 0.895 121.868 121.223 -0.416 0.000 2.479 104 L HA 0.280 4.620 4.340 -0.000 0.000 0.270 104 L C 0.966 177.888 176.870 0.086 0.000 1.236 104 L CA 0.407 55.111 54.840 -0.226 0.000 0.823 104 L CB -0.348 41.716 42.059 0.009 0.000 1.098 104 L HN 0.273 nan 8.230 nan 0.000 0.500 105 F N 0.547 120.736 119.950 0.398 0.000 2.444 105 F HA 0.162 4.689 4.527 -0.000 0.000 0.331 105 F C 1.064 176.905 175.800 0.069 0.000 1.167 105 F CA -0.220 57.953 58.000 0.288 0.000 1.262 105 F CB 0.900 40.115 39.000 0.358 0.000 1.196 105 F HN 0.498 nan 8.300 nan 0.000 0.583 106 E N 0.090 120.353 120.200 0.105 0.000 2.404 106 E HA 0.178 4.528 4.350 -0.000 0.000 0.264 106 E C -0.967 175.263 176.600 -0.617 0.000 0.946 106 E CA -1.108 55.064 56.400 -0.381 0.000 0.806 106 E CB 1.250 30.837 29.700 -0.188 0.000 1.334 106 E HN 0.397 nan 8.360 nan 0.000 0.429 107 E N 1.611 121.332 120.200 -0.799 0.000 2.413 107 E HA 0.037 4.387 4.350 -0.000 0.000 0.263 107 E C -0.848 175.651 176.600 -0.168 0.000 1.015 107 E CA 0.689 56.841 56.400 -0.413 0.000 0.916 107 E CB 0.806 30.363 29.700 -0.237 0.000 0.947 107 E HN 0.259 nan 8.360 nan 0.000 0.440 108 K N 2.381 122.737 120.400 -0.073 0.000 2.541 108 K HA 0.065 4.385 4.320 -0.000 0.000 0.250 108 K C 0.749 177.328 176.600 -0.035 0.000 0.950 108 K CA -0.275 55.977 56.287 -0.059 0.000 0.805 108 K CB 0.792 33.248 32.500 -0.074 0.000 1.166 108 K HN 0.393 nan 8.250 nan 0.000 0.430 109 Q N 2.361 122.144 119.800 -0.030 0.000 2.576 109 Q HA -0.178 4.162 4.340 -0.000 0.000 0.218 109 Q C 0.343 176.327 176.000 -0.026 0.000 0.983 109 Q CA 1.477 57.268 55.803 -0.020 0.000 0.920 109 Q CB -0.169 28.560 28.738 -0.015 0.000 0.973 109 Q HN 0.615 nan 8.270 nan 0.000 0.528 110 N N -0.018 118.658 118.700 -0.039 0.000 2.322 110 N HA -0.020 4.720 4.740 -0.000 0.000 0.181 110 N C -0.542 174.924 175.510 -0.074 0.000 1.088 110 N CA -0.287 52.731 53.050 -0.053 0.000 0.885 110 N CB 0.455 38.907 38.487 -0.059 0.000 1.013 110 N HN 0.199 nan 8.380 nan 0.000 0.472 111 D N 0.929 121.289 120.400 -0.066 0.000 2.583 111 D HA -0.074 4.566 4.640 -0.000 0.000 0.232 111 D C 1.052 177.298 176.300 -0.090 0.000 1.128 111 D CA 0.589 54.542 54.000 -0.078 0.000 0.859 111 D CB 1.361 42.145 40.800 -0.027 0.000 1.169 111 D HN 0.176 nan 8.370 nan 0.000 0.481 112 T N 1.266 115.737 114.554 -0.139 0.000 2.684 112 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 112 T C 0.819 175.450 174.700 -0.115 0.000 1.036 112 T CA 1.379 63.388 62.100 -0.152 0.000 1.148 112 T CB 0.185 68.915 68.868 -0.230 0.000 0.863 112 T HN 0.568 nan 8.240 nan 0.000 0.436 113 A N 0.526 123.283 122.820 -0.105 0.000 2.356 113 A HA 0.566 4.886 4.320 -0.000 0.000 0.323 113 A C 0.253 177.815 177.584 -0.037 0.000 1.119 113 A CA -0.746 51.240 52.037 -0.085 0.000 0.790 113 A CB 1.122 20.060 19.000 -0.103 0.000 1.273 113 A HN 0.035 nan 8.150 nan 0.000 0.452 114 D N 0.192 120.580 120.400 -0.019 0.000 2.149 114 D HA 0.141 4.780 4.640 -0.000 0.000 0.206 114 D C 0.203 176.512 176.300 0.016 0.000 0.967 114 D CA 1.625 55.631 54.000 0.011 0.000 0.848 114 D CB 0.083 40.906 40.800 0.038 0.000 0.998 114 D HN 0.528 nan 8.370 nan 0.000 0.474 115 I N 0.430 121.022 120.570 0.037 0.000 2.647 115 I HA 0.289 4.459 4.170 -0.000 0.000 0.295 115 I C -1.302 174.849 176.117 0.057 0.000 1.078 115 I CA -1.044 60.307 61.300 0.085 0.000 1.048 115 I CB 2.956 41.052 38.000 0.159 0.000 1.239 115 I HN -0.240 nan 8.210 nan 0.000 0.421 116 L N 6.775 128.044 121.223 0.076 0.000 2.343 116 L HA 0.544 4.884 4.340 -0.000 0.000 0.278 116 L C -1.420 175.482 176.870 0.054 0.000 0.996 116 L CA -0.328 54.540 54.840 0.046 0.000 0.831 116 L CB 1.355 43.421 42.059 0.013 0.000 1.232 116 L HN 0.385 nan 8.230 nan 0.000 0.413 117 L N 6.336 127.607 121.223 0.081 0.000 2.277 117 L HA 0.565 4.905 4.340 -0.000 0.000 0.284 117 L C -0.151 176.809 176.870 0.149 0.000 1.028 117 L CA -0.181 54.724 54.840 0.108 0.000 0.835 117 L CB 1.409 43.644 42.059 0.293 0.000 1.215 117 L HN 0.377 nan 8.230 nan 0.000 0.425 118 V N 3.903 123.768 119.914 -0.081 0.000 2.630 118 V HA 0.834 4.954 4.120 -0.000 0.000 0.305 118 V C -0.659 175.258 176.094 -0.294 0.000 1.046 118 V CA -0.451 61.688 62.300 -0.268 0.000 0.934 118 V CB 1.911 33.384 31.823 -0.583 0.000 1.003 118 V HN 0.781 nan 8.190 nan 0.000 0.451 119 K N 4.105 124.365 120.400 -0.234 0.000 2.636 119 K HA 0.338 4.658 4.320 -0.000 0.000 0.286 119 K C -1.062 175.527 176.600 -0.019 0.000 1.100 119 K CA -0.056 56.084 56.287 -0.246 0.000 0.991 119 K CB 0.358 32.441 32.500 -0.695 0.000 1.323 119 K HN 0.755 nan 8.250 nan 0.000 0.478 120 D N 4.693 125.072 120.400 -0.034 0.000 2.848 120 D HA -0.157 4.483 4.640 -0.000 0.000 0.245 120 D C -0.207 176.154 176.300 0.101 0.000 1.122 120 D CA 1.381 55.403 54.000 0.037 0.000 0.769 120 D CB -0.367 40.464 40.800 0.051 0.000 1.025 120 D HN 0.752 nan 8.370 nan 0.000 0.423 121 Q N -2.644 117.191 119.800 0.059 0.000 2.217 121 Q HA -0.256 4.084 4.340 -0.000 0.000 0.170 121 Q C 0.012 176.166 176.000 0.258 0.000 0.597 121 Q CA 1.708 57.615 55.803 0.173 0.000 1.426 121 Q CB -1.371 27.494 28.738 0.211 0.000 1.504 121 Q HN 0.623 nan 8.270 nan 0.000 0.860 122 F N 0.839 120.808 119.950 0.031 0.000 2.410 122 F HA 0.515 5.042 4.527 -0.000 0.000 0.349 122 F C -0.525 175.319 175.800 0.073 0.000 1.117 122 F CA -0.875 57.219 58.000 0.157 0.000 1.104 122 F CB 0.574 39.695 39.000 0.202 0.000 1.122 122 F HN -0.108 nan 8.300 nan 0.000 0.483 123 Y N 3.350 123.418 120.300 -0.387 0.000 2.409 123 Y HA 0.367 4.917 4.550 -0.000 0.000 0.339 123 Y C -0.245 175.385 175.900 -0.449 0.000 1.033 123 Y CA -1.216 56.732 58.100 -0.254 0.000 1.094 123 Y CB 1.511 39.869 38.460 -0.171 0.000 1.210 123 Y HN 0.532 nan 8.280 nan 0.000 0.456 124 E N 3.185 123.350 120.200 -0.059 0.000 2.255 124 E HA 0.353 4.703 4.350 -0.000 0.000 0.245 124 E C -1.705 174.881 176.600 -0.023 0.000 0.909 124 E CA -0.763 55.584 56.400 -0.090 0.000 0.747 124 E CB 0.444 30.110 29.700 -0.058 0.000 1.215 124 E HN 0.555 nan 8.360 nan 0.000 0.424 125 L N 5.230 126.417 121.223 -0.060 0.000 2.462 125 L HA 0.167 4.507 4.340 -0.000 0.000 0.283 125 L C -0.121 176.644 176.870 -0.175 0.000 1.166 125 L CA 0.151 54.926 54.840 -0.109 0.000 0.964 125 L CB -0.122 41.843 42.059 -0.157 0.000 1.294 125 L HN 0.579 nan 8.230 nan 0.000 0.449 126 L N 3.259 124.417 121.223 -0.108 0.000 2.371 126 L HA 0.475 4.815 4.340 -0.000 0.000 0.272 126 L C -0.271 176.503 176.870 -0.160 0.000 1.124 126 L CA 0.371 55.135 54.840 -0.127 0.000 0.816 126 L CB 1.021 43.096 42.059 0.027 0.000 1.129 126 L HN 0.490 nan 8.230 nan 0.000 0.448 127 D N 3.575 123.831 120.400 -0.240 0.000 2.476 127 D HA 0.237 4.877 4.640 -0.000 0.000 0.251 127 D C -1.338 175.000 176.300 0.062 0.000 1.291 127 D CA -0.280 53.656 54.000 -0.108 0.000 0.939 127 D CB 1.481 42.176 40.800 -0.175 0.000 1.221 127 D HN 0.269 nan 8.370 nan 0.000 0.567 128 V N 4.936 124.909 119.914 0.099 0.000 2.455 128 V HA 0.280 4.400 4.120 -0.000 0.000 0.273 128 V C 0.537 176.720 176.094 0.148 0.000 1.045 128 V CA -0.222 62.165 62.300 0.145 0.000 0.976 128 V CB 0.871 32.786 31.823 0.153 0.000 0.993 128 V HN 0.310 nan 8.190 nan 0.000 0.475 129 K N 3.283 123.778 120.400 0.157 0.000 2.164 129 K HA 0.664 4.984 4.320 -0.000 0.000 0.258 129 K C -0.032 176.659 176.600 0.153 0.000 0.951 129 K CA -0.409 55.955 56.287 0.128 0.000 0.844 129 K CB 2.141 34.690 32.500 0.081 0.000 1.099 129 K HN 0.848 nan 8.250 nan 0.000 0.435 130 T N -0.406 114.254 114.554 0.177 0.000 2.881 130 T HA 0.682 5.032 4.350 -0.000 0.000 0.290 130 T C -0.213 174.662 174.700 0.291 0.000 1.000 130 T CA -1.057 61.205 62.100 0.269 0.000 0.978 130 T CB 1.701 70.772 68.868 0.339 0.000 0.997 130 T HN 0.683 nan 8.240 nan 0.000 0.443 131 R N 2.013 122.624 120.500 0.185 0.000 2.888 131 R HA 0.542 4.882 4.340 -0.000 0.000 0.266 131 R C -1.073 174.932 176.300 -0.492 0.000 1.020 131 R CA -1.043 55.052 56.100 -0.009 0.000 0.963 131 R CB 1.501 31.807 30.300 0.010 0.000 1.197 131 R HN 0.685 nan 8.270 nan 0.000 0.481 132 N N 2.082 120.434 118.700 -0.581 0.000 2.609 132 N HA 0.152 4.892 4.740 -0.000 0.000 0.234 132 N C 1.101 176.280 175.510 -0.551 0.000 1.001 132 N CA -0.530 51.914 53.050 -1.010 0.000 0.926 132 N CB 0.814 38.789 38.487 -0.853 0.000 1.130 132 N HN 0.736 nan 8.380 nan 0.000 0.510 133 I N 0.483 120.752 120.570 -0.501 0.000 2.850 133 I HA -0.095 4.075 4.170 -0.000 0.000 0.266 133 I C 2.066 178.045 176.117 -0.229 0.000 1.257 133 I CA 1.089 62.215 61.300 -0.291 0.000 1.465 133 I CB -0.587 37.279 38.000 -0.224 0.000 1.091 133 I HN 0.362 nan 8.210 nan 0.000 0.467 134 S N 2.458 117.996 115.700 -0.269 0.000 2.465 134 S HA -0.111 4.359 4.470 -0.000 0.000 0.241 134 S C 0.940 175.464 174.600 -0.126 0.000 1.000 134 S CA 1.418 59.517 58.200 -0.169 0.000 0.964 134 S CB -0.313 62.789 63.200 -0.163 0.000 0.763 134 S HN 0.814 nan 8.310 nan 0.000 0.512 135 K N -0.559 119.755 120.400 -0.143 0.000 2.569 135 K HA 0.455 4.775 4.320 -0.000 0.000 0.259 135 K C -1.095 175.447 176.600 -0.097 0.000 0.932 135 K CA -0.603 55.626 56.287 -0.097 0.000 0.833 135 K CB 0.758 33.216 32.500 -0.070 0.000 1.340 135 K HN -0.085 nan 8.250 nan 0.000 0.429 136 S N 1.642 117.296 115.700 -0.076 0.000 2.498 136 S HA 0.451 4.921 4.470 -0.000 0.000 0.281 136 S C -0.294 174.286 174.600 -0.033 0.000 1.265 136 S CA 0.196 58.354 58.200 -0.070 0.000 1.071 136 S CB -0.321 62.845 63.200 -0.057 0.000 0.894 136 S HN 0.714 nan 8.310 nan 0.000 0.491 137 A N 4.238 127.053 122.820 -0.008 0.000 2.479 137 A HA 0.607 4.927 4.320 -0.000 0.000 0.296 137 A C -0.308 177.356 177.584 0.133 0.000 1.121 137 A CA -0.859 51.205 52.037 0.044 0.000 0.743 137 A CB 0.960 19.980 19.000 0.033 0.000 1.323 137 A HN 0.855 nan 8.150 nan 0.000 0.415 138 Q N 0.673 120.531 119.800 0.097 0.000 2.479 138 Q HA 0.403 4.743 4.340 -0.000 0.000 0.267 138 Q C 0.364 176.394 176.000 0.050 0.000 1.071 138 Q CA 0.217 56.075 55.803 0.091 0.000 0.935 138 Q CB 0.484 29.248 28.738 0.043 0.000 1.295 138 Q HN 1.126 nan 8.270 nan 0.000 0.476 139 A N 4.326 127.081 122.820 -0.108 0.000 2.477 139 A HA 0.333 4.653 4.320 -0.000 0.000 0.246 139 A C -2.131 175.263 177.584 -0.318 0.000 1.078 139 A CA -1.027 50.679 52.037 -0.552 0.000 0.770 139 A CB -0.202 18.561 19.000 -0.395 0.000 1.011 139 A HN 0.688 nan 8.150 nan 0.000 0.494 140 P HA 0.121 nan 4.420 nan 0.000 0.276 140 P C -0.667 176.479 177.300 -0.257 0.000 1.252 140 P CA -0.717 62.257 63.100 -0.210 0.000 0.802 140 P CB 0.579 32.188 31.700 -0.153 0.000 1.035 141 N N 0.678 119.269 118.700 -0.181 0.000 2.479 141 N HA 0.043 4.783 4.740 -0.000 0.000 0.257 141 N C 0.954 176.289 175.510 -0.292 0.000 1.232 141 N CA 0.027 52.957 53.050 -0.199 0.000 0.920 141 N CB 0.374 38.792 38.487 -0.114 0.000 1.105 141 N HN 0.314 nan 8.380 nan 0.000 0.444 142 I N 0.495 120.847 120.570 -0.364 0.000 3.518 142 I HA 0.303 4.473 4.170 -0.000 0.000 0.260 142 I C 0.823 176.834 176.117 -0.175 0.000 1.148 142 I CA 0.710 61.720 61.300 -0.484 0.000 1.440 142 I CB -0.230 37.203 38.000 -0.946 0.000 1.485 142 I HN 0.503 nan 8.210 nan 0.000 0.456 143 I N -2.062 118.429 120.570 -0.131 0.000 2.842 143 I HA 0.251 4.421 4.170 -0.000 0.000 0.296 143 I C -0.083 176.017 176.117 -0.029 0.000 1.538 143 I CA -0.851 60.426 61.300 -0.038 0.000 0.994 143 I CB 1.976 39.984 38.000 0.014 0.000 1.372 143 I HN -0.120 nan 8.210 nan 0.000 0.478 144 S N 2.714 118.412 115.700 -0.003 0.000 2.481 144 S HA 0.370 4.840 4.470 -0.000 0.000 0.282 144 S C 1.337 175.990 174.600 0.088 0.000 1.243 144 S CA 0.266 58.491 58.200 0.041 0.000 1.078 144 S CB 0.973 64.220 63.200 0.078 0.000 0.916 144 S HN 0.925 nan 8.310 nan 0.000 0.495 145 A N 5.627 128.509 122.820 0.104 0.000 1.948 145 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 145 A C 1.798 179.552 177.584 0.283 0.000 1.177 145 A CA 1.825 54.011 52.037 0.249 0.000 0.636 145 A CB -1.069 18.027 19.000 0.161 0.000 0.815 145 A HN 1.058 nan 8.150 nan 0.000 0.449 146 Y N 0.482 120.872 120.300 0.151 0.000 2.293 146 Y HA -0.105 4.445 4.550 -0.000 0.000 0.291 146 Y C 2.243 178.150 175.900 0.013 0.000 1.137 146 Y CA 1.810 59.943 58.100 0.055 0.000 1.202 146 Y CB -0.296 38.286 38.460 0.202 0.000 0.990 146 Y HN 0.392 nan 8.280 nan 0.000 0.537 147 K N -0.512 119.912 120.400 0.041 0.000 2.062 147 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 147 K C 2.011 178.646 176.600 0.058 0.000 1.051 147 K CA 1.325 57.644 56.287 0.053 0.000 0.941 147 K CB -0.377 32.142 32.500 0.032 0.000 0.719 147 K HN 0.345 nan 8.250 nan 0.000 0.440 148 L N 1.094 122.320 121.223 0.005 0.000 2.093 148 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 148 L C 2.206 179.044 176.870 -0.053 0.000 1.085 148 L CA 1.823 56.637 54.840 -0.044 0.000 0.755 148 L CB -0.616 41.324 42.059 -0.197 0.000 0.904 148 L HN 0.242 nan 8.230 nan 0.000 0.435 149 A N -1.058 121.702 122.820 -0.099 0.000 1.883 149 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 149 A C 2.176 179.654 177.584 -0.178 0.000 1.186 149 A CA 1.929 53.846 52.037 -0.200 0.000 0.624 149 A CB -0.581 17.836 19.000 -0.971 0.000 0.822 149 A HN 0.624 nan 8.150 nan 0.000 0.444 150 Q N -0.988 118.630 119.800 -0.303 0.000 2.084 150 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 150 Q C 2.227 178.054 176.000 -0.288 0.000 0.978 150 Q CA 1.822 57.378 55.803 -0.411 0.000 0.844 150 Q CB -0.468 27.793 28.738 -0.794 0.000 0.898 150 Q HN 0.687 nan 8.270 nan 0.000 0.426 151 T N 0.634 115.143 114.554 -0.074 0.000 2.652 151 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 151 T C 2.108 176.873 174.700 0.109 0.000 1.039 151 T CA 1.409 63.569 62.100 0.099 0.000 1.153 151 T CB -0.518 68.488 68.868 0.229 0.000 0.863 151 T HN 0.386 nan 8.240 nan 0.000 0.428 152 C N 1.636 121.018 119.300 0.137 0.000 2.413 152 C HA 0.036 4.495 4.460 -0.000 0.000 0.276 152 C C 3.255 178.320 174.990 0.125 0.000 1.248 152 C CA 0.354 59.487 59.018 0.193 0.000 1.742 152 C CB -1.507 26.412 27.740 0.298 0.000 2.017 152 C HN 0.673 nan 8.230 nan 0.000 0.481 153 A N 0.322 123.172 122.820 0.051 0.000 1.940 153 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 153 A C 2.126 179.695 177.584 -0.025 0.000 1.176 153 A CA 1.672 53.716 52.037 0.012 0.000 0.631 153 A CB -0.448 18.525 19.000 -0.044 0.000 0.814 153 A HN 0.719 nan 8.150 nan 0.000 0.446 154 K N -1.074 119.284 120.400 -0.069 0.000 2.288 154 K HA 0.089 4.409 4.320 -0.000 0.000 0.201 154 K C 1.891 178.449 176.600 -0.069 0.000 1.048 154 K CA 1.010 57.243 56.287 -0.090 0.000 0.956 154 K CB -0.162 32.258 32.500 -0.132 0.000 0.746 154 K HN 0.525 nan 8.250 nan 0.000 0.461 155 M N 0.177 119.755 119.600 -0.037 0.000 2.200 155 M HA -0.077 4.403 4.480 -0.000 0.000 0.265 155 M C 1.980 178.119 176.300 -0.267 0.000 1.066 155 M CA 1.406 56.609 55.300 -0.160 0.000 1.127 155 M CB -0.141 32.436 32.600 -0.038 0.000 1.379 155 M HN 0.096 nan 8.290 nan 0.000 0.420 156 I N 0.232 120.803 120.570 0.001 0.000 2.193 156 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 156 I C 1.700 177.821 176.117 0.006 0.000 1.084 156 I CA 1.324 62.686 61.300 0.104 0.000 1.365 156 I CB -0.607 37.490 38.000 0.161 0.000 1.064 156 I HN 0.200 nan 8.210 nan 0.000 0.410 157 D N 1.185 121.576 120.400 -0.015 0.000 2.106 157 D HA -0.186 4.454 4.640 -0.000 0.000 0.191 157 D C 1.573 177.842 176.300 -0.052 0.000 0.997 157 D CA 1.323 55.307 54.000 -0.026 0.000 0.834 157 D CB -0.301 40.477 40.800 -0.038 0.000 0.956 157 D HN 0.292 nan 8.370 nan 0.000 0.448 158 N N -0.178 118.465 118.700 -0.096 0.000 2.322 158 N HA 0.010 4.750 4.740 -0.000 0.000 0.194 158 N C 0.365 175.768 175.510 -0.178 0.000 1.126 158 N CA 0.813 53.799 53.050 -0.107 0.000 0.845 158 N CB 0.463 38.893 38.487 -0.095 0.000 0.976 158 N HN 0.223 nan 8.380 nan 0.000 0.475 159 K N 1.295 121.538 120.400 -0.262 0.000 3.071 159 K HA -0.236 4.084 4.320 -0.000 0.000 0.262 159 K C -0.158 176.026 176.600 -0.694 0.000 0.977 159 K CA 1.356 57.387 56.287 -0.427 0.000 0.721 159 K CB -2.877 29.563 32.500 -0.100 0.000 1.293 159 K HN 0.560 nan 8.250 nan 0.000 0.475 160 E N -0.424 119.279 120.200 -0.827 0.000 2.046 160 E HA 0.637 4.987 4.350 -0.000 0.000 0.279 160 E C -0.615 175.517 176.600 -0.780 0.000 0.989 160 E CA -0.725 55.335 56.400 -0.567 0.000 0.798 160 E CB 0.258 29.820 29.700 -0.230 0.000 1.086 160 E HN 0.439 nan 8.360 nan 0.000 0.399 161 F N -0.383 119.528 119.950 -0.066 0.000 2.603 161 F HA 0.324 4.851 4.527 -0.000 0.000 0.317 161 F C 0.946 176.688 175.800 -0.097 0.000 1.066 161 F CA -0.596 57.316 58.000 -0.146 0.000 0.941 161 F CB 1.039 39.977 39.000 -0.103 0.000 1.291 161 F HN 0.494 nan 8.300 nan 0.000 0.472 162 D N 0.510 120.949 120.400 0.064 0.000 2.699 162 D HA -0.144 4.496 4.640 -0.000 0.000 0.239 162 D C 0.245 176.679 176.300 0.222 0.000 1.136 162 D CA 1.328 55.397 54.000 0.114 0.000 0.668 162 D CB -1.770 39.088 40.800 0.096 0.000 1.060 162 D HN 0.641 nan 8.370 nan 0.000 0.429 163 L N -1.708 119.592 121.223 0.128 0.000 2.586 163 L HA 0.656 4.996 4.340 -0.000 0.000 0.204 163 L C 0.420 177.365 176.870 0.125 0.000 1.053 163 L CA 1.421 56.400 54.840 0.231 0.000 0.856 163 L CB 0.657 42.828 42.059 0.187 0.000 1.192 163 L HN 0.903 nan 8.230 nan 0.000 0.484 164 F N -1.481 118.393 119.950 -0.127 0.000 2.613 164 F HA 0.777 5.304 4.527 -0.000 0.000 0.314 164 F C -1.469 174.208 175.800 -0.205 0.000 1.075 164 F CA -1.203 56.587 58.000 -0.350 0.000 0.945 164 F CB 0.867 39.765 39.000 -0.170 0.000 1.310 164 F HN -0.211 nan 8.300 nan 0.000 0.467 165 D N 1.689 122.067 120.400 -0.036 0.000 2.780 165 D HA 0.549 5.189 4.640 -0.000 0.000 0.242 165 D C -0.990 175.359 176.300 0.082 0.000 1.135 165 D CA -0.159 53.916 54.000 0.125 0.000 0.859 165 D CB 2.647 43.492 40.800 0.076 0.000 1.530 165 D HN 0.619 nan 8.370 nan 0.000 0.493 166 I N 2.863 123.394 120.570 -0.064 0.000 2.371 166 I HA 0.323 4.493 4.170 -0.000 0.000 0.282 166 I C -0.323 175.533 176.117 -0.436 0.000 1.031 166 I CA -0.692 60.429 61.300 -0.297 0.000 1.180 166 I CB 0.397 38.175 38.000 -0.370 0.000 1.336 166 I HN 0.105 nan 8.210 nan 0.000 0.467 167 N N 5.145 123.565 118.700 -0.466 0.000 2.471 167 N HA 0.586 5.326 4.740 -0.000 0.000 0.288 167 N C -1.173 173.865 175.510 -0.787 0.000 1.220 167 N CA -0.598 52.148 53.050 -0.507 0.000 0.893 167 N CB 1.650 39.910 38.487 -0.377 0.000 1.256 167 N HN 0.244 nan 8.380 nan 0.000 0.534 168 Y N -0.339 119.716 120.300 -0.408 0.000 2.545 168 Y HA 0.558 5.108 4.550 -0.000 0.000 0.348 168 Y C -0.681 175.070 175.900 -0.250 0.000 1.002 168 Y CA -1.026 56.939 58.100 -0.226 0.000 1.039 168 Y CB 1.881 40.287 38.460 -0.089 0.000 1.271 168 Y HN 0.261 nan 8.280 nan 0.000 0.467 169 L N 2.686 123.988 121.223 0.132 0.000 2.415 169 L HA 0.460 4.800 4.340 -0.000 0.000 0.268 169 L C -0.629 176.362 176.870 0.203 0.000 0.984 169 L CA -0.564 54.403 54.840 0.210 0.000 0.853 169 L CB 1.391 43.637 42.059 0.311 0.000 1.215 169 L HN 0.726 nan 8.230 nan 0.000 0.419 170 E N 3.874 124.186 120.200 0.187 0.000 2.313 170 E HA 0.519 4.869 4.350 -0.000 0.000 0.276 170 E C -1.498 175.193 176.600 0.152 0.000 1.031 170 E CA -0.579 55.917 56.400 0.161 0.000 0.857 170 E CB 1.233 31.020 29.700 0.146 0.000 1.040 170 E HN 0.513 nan 8.360 nan 0.000 0.408 171 V N 5.292 125.282 119.914 0.127 0.000 2.349 171 V HA 0.214 4.334 4.120 -0.000 0.000 0.284 171 V C -0.631 175.495 176.094 0.053 0.000 1.014 171 V CA -0.981 61.363 62.300 0.072 0.000 0.826 171 V CB 1.422 33.273 31.823 0.047 0.000 1.009 171 V HN 0.719 nan 8.190 nan 0.000 0.431 172 D N 5.373 125.769 120.400 -0.006 0.000 2.210 172 D HA 0.502 5.142 4.640 -0.000 0.000 0.249 172 D C -0.369 175.883 176.300 -0.081 0.000 1.062 172 D CA 0.034 53.981 54.000 -0.088 0.000 0.891 172 D CB 2.071 42.815 40.800 -0.093 0.000 1.186 172 D HN 0.649 nan 8.370 nan 0.000 0.432 173 W N 0.461 121.624 121.300 -0.228 0.000 2.961 173 W HA 0.368 5.028 4.660 -0.000 0.000 0.368 173 W C -0.399 176.078 176.519 -0.069 0.000 1.213 173 W CA -0.733 56.488 57.345 -0.207 0.000 1.173 173 W CB 0.663 29.885 29.460 -0.396 0.000 1.487 173 W HN 0.493 nan 8.180 nan 0.000 0.585 174 E N -0.211 120.151 120.200 0.270 0.000 4.296 174 E HA 0.619 4.969 4.350 -0.000 0.000 0.184 174 E C -0.358 176.452 176.600 0.350 0.000 1.198 174 E CA -0.548 55.926 56.400 0.123 0.000 0.767 174 E CB 1.830 31.549 29.700 0.031 0.000 2.656 174 E HN 0.368 nan 8.360 nan 0.000 0.516 175 L N -0.594 120.763 121.223 0.223 0.000 3.380 175 L HA 0.255 4.595 4.340 -0.000 0.000 0.222 175 L C -1.448 175.505 176.870 0.138 0.000 1.677 175 L CA 0.068 55.035 54.840 0.211 0.000 1.815 175 L CB 0.709 42.873 42.059 0.175 0.000 1.804 175 L HN 0.648 nan 8.230 nan 0.000 0.583 176 N N 0.578 119.337 118.700 0.098 0.000 2.394 176 N HA -0.027 4.713 4.740 -0.000 0.000 0.288 176 N C -0.128 175.423 175.510 0.067 0.000 1.501 176 N CA 1.523 54.616 53.050 0.071 0.000 0.707 176 N CB -0.846 37.679 38.487 0.064 0.000 0.936 176 N HN 1.204 nan 8.380 nan 0.000 0.475 177 G N 2.751 111.584 108.800 0.055 0.000 2.248 177 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.252 177 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.252 177 G C 0.558 175.485 174.900 0.046 0.000 1.085 177 G CA 0.989 46.116 45.100 0.045 0.000 0.845 177 G HN 1.089 nan 8.290 nan 0.000 0.494 178 E N -2.006 118.224 120.200 0.051 0.000 5.150 178 E HA -0.287 4.063 4.350 -0.000 0.000 0.167 178 E C 0.668 177.299 176.600 0.051 0.000 1.196 178 E CA 2.146 58.574 56.400 0.046 0.000 2.189 178 E CB -1.183 28.535 29.700 0.029 0.000 1.820 178 E HN 0.676 nan 8.360 nan 0.000 0.420 179 D N 0.449 120.879 120.400 0.051 0.000 2.398 179 D HA 0.435 5.075 4.640 -0.000 0.000 0.247 179 D C -0.089 176.274 176.300 0.106 0.000 1.227 179 D CA 0.146 54.175 54.000 0.048 0.000 0.980 179 D CB 0.567 41.388 40.800 0.035 0.000 1.106 179 D HN 0.033 nan 8.370 nan 0.000 0.493 180 L N 0.736 122.026 121.223 0.111 0.000 2.349 180 L HA 0.492 4.832 4.340 -0.000 0.000 0.278 180 L C -0.747 176.357 176.870 0.390 0.000 0.996 180 L CA -1.102 53.902 54.840 0.273 0.000 0.825 180 L CB 1.398 43.555 42.059 0.164 0.000 1.243 180 L HN 0.166 nan 8.230 nan 0.000 0.412 181 V N -0.236 119.919 119.914 0.403 0.000 2.513 181 V HA 0.452 4.572 4.120 -0.000 0.000 0.299 181 V C 0.063 176.356 176.094 0.332 0.000 1.035 181 V CA -0.935 61.577 62.300 0.354 0.000 0.889 181 V CB 1.560 33.502 31.823 0.199 0.000 0.988 181 V HN 0.935 nan 8.190 nan 0.000 0.440 182 C N 4.307 123.794 119.300 0.311 0.000 2.632 182 C HA 0.532 4.992 4.460 -0.000 0.000 0.415 182 C C 1.452 176.486 174.990 0.073 0.000 1.332 182 C CA 0.502 59.573 59.018 0.089 0.000 1.874 182 C CB -0.149 27.660 27.740 0.115 0.000 2.596 182 C HN 0.857 nan 8.230 nan 0.000 0.590 183 V N 4.870 124.801 119.914 0.028 0.000 3.455 183 V HA 0.248 4.368 4.120 -0.000 0.000 0.250 183 V C 0.825 176.920 176.094 0.003 0.000 1.230 183 V CA 1.061 63.371 62.300 0.016 0.000 1.105 183 V CB -0.321 31.501 31.823 -0.001 0.000 0.850 183 V HN 1.019 nan 8.190 nan 0.000 0.461 184 S N -0.465 115.233 115.700 -0.002 0.000 2.636 184 S HA 0.701 5.171 4.470 -0.000 0.000 0.266 184 S C -0.613 174.009 174.600 0.037 0.000 1.147 184 S CA 0.018 58.226 58.200 0.013 0.000 0.815 184 S CB 2.305 65.511 63.200 0.009 0.000 1.119 184 S HN 0.465 nan 8.310 nan 0.000 0.470 185 T N -1.880 112.725 114.554 0.086 0.000 2.816 185 T HA 0.890 5.240 4.350 -0.000 0.000 0.299 185 T C -0.929 173.918 174.700 0.246 0.000 1.230 185 T CA -0.677 61.520 62.100 0.163 0.000 1.007 185 T CB 1.419 70.404 68.868 0.194 0.000 1.289 185 T HN 1.052 nan 8.240 nan 0.000 0.508 186 S N -0.087 115.781 115.700 0.281 0.000 2.570 186 S HA 0.786 5.256 4.470 -0.000 0.000 0.270 186 S C -1.933 172.771 174.600 0.174 0.000 1.149 186 S CA -0.830 57.508 58.200 0.231 0.000 0.837 186 S CB 1.699 64.985 63.200 0.143 0.000 1.124 186 S HN 0.808 nan 8.310 nan 0.000 0.465 187 F N 1.080 120.913 119.950 -0.195 0.000 2.588 187 F HA 0.871 5.397 4.527 -0.000 0.000 0.314 187 F C -0.729 174.995 175.800 -0.127 0.000 1.069 187 F CA -0.096 57.739 58.000 -0.274 0.000 0.931 187 F CB 1.623 40.163 39.000 -0.767 0.000 1.260 187 F HN 0.891 nan 8.300 nan 0.000 0.465 188 A N 3.247 125.606 122.820 -0.768 0.000 2.599 188 A HA 0.592 4.912 4.320 -0.000 0.000 0.294 188 A C -1.955 175.349 177.584 -0.467 0.000 1.055 188 A CA -0.875 50.926 52.037 -0.393 0.000 0.683 188 A CB 1.400 20.302 19.000 -0.164 0.000 1.278 188 A HN 0.686 nan 8.150 nan 0.000 0.412 189 E N 1.060 121.131 120.200 -0.216 0.000 2.176 189 E HA 0.372 4.722 4.350 -0.000 0.000 0.267 189 E C 0.484 177.008 176.600 -0.126 0.000 0.893 189 E CA -0.858 55.447 56.400 -0.158 0.000 0.761 189 E CB 2.196 31.866 29.700 -0.051 0.000 1.133 189 E HN 0.588 nan 8.360 nan 0.000 0.409 190 L N 3.053 124.169 121.223 -0.179 0.000 1.970 190 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 190 L C 1.389 178.050 176.870 -0.347 0.000 1.071 190 L CA 1.893 56.582 54.840 -0.251 0.000 0.751 190 L CB -0.371 41.426 42.059 -0.436 0.000 0.889 190 L HN 0.634 nan 8.230 nan 0.000 0.432 191 F N -0.457 119.217 119.950 -0.459 0.000 2.788 191 F HA -0.066 4.461 4.527 -0.000 0.000 0.300 191 F C 2.064 177.618 175.800 -0.410 0.000 1.229 191 F CA 0.532 57.967 58.000 -0.941 0.000 1.446 191 F CB -0.361 38.106 39.000 -0.889 0.000 1.118 191 F HN 0.188 nan 8.300 nan 0.000 0.579 192 K N 0.207 120.622 120.400 0.025 0.000 2.402 192 K HA 0.075 4.395 4.320 -0.000 0.000 0.204 192 K C 0.725 177.444 176.600 0.200 0.000 1.056 192 K CA 0.044 56.423 56.287 0.152 0.000 1.069 192 K CB 0.427 32.986 32.500 0.098 0.000 0.888 192 K HN 0.195 nan 8.250 nan 0.000 0.546 193 S N -0.281 115.528 115.700 0.182 0.000 2.745 193 S HA 0.295 4.765 4.470 -0.000 0.000 0.292 193 S C -0.317 174.366 174.600 0.138 0.000 1.133 193 S CA -0.840 57.433 58.200 0.121 0.000 0.998 193 S CB 1.598 64.781 63.200 -0.028 0.000 1.087 193 S HN 0.090 nan 8.310 nan 0.000 0.551 194 E N 2.376 122.602 120.200 0.044 0.000 2.166 194 E HA 0.272 4.622 4.350 -0.000 0.000 0.279 194 E C -1.520 174.946 176.600 -0.223 0.000 1.095 194 E CA -2.506 53.866 56.400 -0.047 0.000 0.888 194 E CB 0.820 30.520 29.700 0.001 0.000 1.041 194 E HN 0.434 nan 8.360 nan 0.000 0.414 195 P HA -0.126 nan 4.420 nan 0.000 0.226 195 P C 0.274 177.319 177.300 -0.425 0.000 1.146 195 P CA 0.885 63.593 63.100 -0.653 0.000 0.773 195 P CB 0.493 31.356 31.700 -1.395 0.000 0.772 196 S N -0.521 114.911 115.700 -0.447 0.000 2.535 196 S HA 0.084 4.554 4.470 -0.000 0.000 0.214 196 S C 1.407 175.579 174.600 -0.714 0.000 0.980 196 S CA 0.106 57.886 58.200 -0.700 0.000 0.907 196 S CB -0.097 62.901 63.200 -0.338 0.000 0.790 196 S HN 0.347 nan 8.310 nan 0.000 0.510 197 E N 0.787 120.773 120.200 -0.356 0.000 2.476 197 E HA 0.183 4.533 4.350 -0.000 0.000 0.199 197 E C -0.379 176.204 176.600 -0.028 0.000 1.021 197 E CA -0.094 56.211 56.400 -0.158 0.000 0.907 197 E CB 0.190 29.841 29.700 -0.081 0.000 0.974 197 E HN 0.396 nan 8.360 nan 0.000 0.489 198 L N 2.325 123.543 121.223 -0.009 0.000 2.534 198 L HA 0.035 4.375 4.340 -0.000 0.000 0.271 198 L C 0.079 177.157 176.870 0.346 0.000 1.178 198 L CA -0.060 54.904 54.840 0.205 0.000 0.907 198 L CB -0.259 41.981 42.059 0.303 0.000 1.164 198 L HN 0.145 nan 8.230 nan 0.000 0.482 199 Y N 4.957 125.365 120.300 0.180 0.000 2.359 199 Y HA 0.395 4.945 4.550 -0.000 0.000 0.330 199 Y C 0.101 176.039 175.900 0.065 0.000 1.143 199 Y CA -0.465 57.715 58.100 0.133 0.000 1.318 199 Y CB 0.683 39.196 38.460 0.088 0.000 1.234 199 Y HN 0.394 nan 8.280 nan 0.000 0.522 200 I N 6.876 127.001 120.570 -0.741 0.000 2.405 200 I HA 0.121 4.291 4.170 -0.000 0.000 0.280 200 I C -0.475 174.949 176.117 -1.155 0.000 1.027 200 I CA -0.612 60.189 61.300 -0.831 0.000 1.161 200 I CB 0.682 38.207 38.000 -0.792 0.000 1.300 200 I HN 0.619 nan 8.210 nan 0.000 0.463 201 N N 5.937 124.107 118.700 -0.884 0.000 2.555 201 N HA 0.055 4.795 4.740 -0.000 0.000 0.244 201 N C 0.519 175.843 175.510 -0.309 0.000 1.114 201 N CA -0.117 52.643 53.050 -0.483 0.000 0.963 201 N CB 0.431 38.815 38.487 -0.171 0.000 1.276 201 N HN 0.469 nan 8.380 nan 0.000 0.510 202 W N 2.924 124.152 121.300 -0.119 0.000 2.338 202 W HA -0.109 4.551 4.660 -0.000 0.000 0.304 202 W C 2.210 178.713 176.519 -0.027 0.000 1.212 202 W CA 1.184 58.491 57.345 -0.063 0.000 1.264 202 W CB -0.475 28.947 29.460 -0.064 0.000 1.142 202 W HN 0.644 nan 8.180 nan 0.000 0.512 203 A N 0.442 123.382 122.820 0.201 0.000 1.969 203 A HA 0.161 4.481 4.320 -0.000 0.000 0.218 203 A C 1.717 179.340 177.584 0.064 0.000 1.169 203 A CA 1.334 53.444 52.037 0.123 0.000 0.635 203 A CB -1.031 18.052 19.000 0.138 0.000 0.810 203 A HN 0.109 nan 8.150 nan 0.000 0.445 204 A N -0.914 121.929 122.820 0.038 0.000 3.118 204 A HA 0.539 4.859 4.320 -0.000 0.000 0.256 204 A C 1.101 178.675 177.584 -0.016 0.000 1.667 204 A CA 0.588 52.629 52.037 0.006 0.000 1.338 204 A CB -1.691 17.306 19.000 -0.006 0.000 1.127 204 A HN 2.038 nan 8.150 nan 0.000 0.634 205 A N 0.729 123.554 122.820 0.009 0.000 2.822 205 A HA -0.234 4.086 4.320 -0.000 0.000 0.287 205 A C 1.072 178.658 177.584 0.003 0.000 1.479 205 A CA 1.117 53.163 52.037 0.015 0.000 0.779 205 A CB -2.610 16.393 19.000 0.005 0.000 1.022 205 A HN 1.791 nan 8.150 nan 0.000 0.532 206 M N -2.551 117.037 119.600 -0.020 0.000 2.436 206 M HA -0.238 4.242 4.480 -0.000 0.000 0.197 206 M C 0.090 176.280 176.300 -0.183 0.000 0.442 206 M CA 1.601 56.816 55.300 -0.143 0.000 0.473 206 M CB -1.612 30.997 32.600 0.014 0.000 1.685 206 M HN 0.703 nan 8.290 nan 0.000 0.835 207 Q N 1.470 121.177 119.800 -0.155 0.000 2.243 207 Q HA 0.622 4.962 4.340 -0.000 0.000 0.252 207 Q C 0.236 176.120 176.000 -0.193 0.000 0.909 207 Q CA -0.382 55.339 55.803 -0.137 0.000 0.922 207 Q CB 1.635 30.308 28.738 -0.109 0.000 1.215 207 Q HN 0.675 nan 8.270 nan 0.000 0.427 208 I N -0.806 119.678 120.570 -0.144 0.000 2.575 208 I HA 0.243 4.413 4.170 -0.000 0.000 0.285 208 I C -0.405 175.607 176.117 -0.176 0.000 1.085 208 I CA -0.398 60.837 61.300 -0.108 0.000 1.403 208 I CB 0.579 38.615 38.000 0.060 0.000 1.409 208 I HN 0.379 nan 8.210 nan 0.000 0.557 209 Q N 5.870 125.625 119.800 -0.075 0.000 2.375 209 Q HA 0.759 5.099 4.340 -0.000 0.000 0.271 209 Q C -1.350 174.639 176.000 -0.019 0.000 1.074 209 Q CA -0.629 55.074 55.803 -0.166 0.000 0.808 209 Q CB 2.749 31.459 28.738 -0.046 0.000 1.327 209 Q HN 0.732 nan 8.270 nan 0.000 0.441 210 F N -2.496 117.351 119.950 -0.171 0.000 2.765 210 F HA 0.312 4.839 4.527 -0.000 0.000 0.313 210 F C -1.751 173.897 175.800 -0.252 0.000 1.136 210 F CA -1.091 56.809 58.000 -0.167 0.000 0.952 210 F CB 0.829 39.775 39.000 -0.090 0.000 1.268 210 F HN 0.433 nan 8.300 nan 0.000 0.441 211 H N 2.294 121.524 119.070 0.267 0.000 2.620 211 H HA 0.382 4.938 4.556 -0.000 0.000 0.313 211 H C 1.084 176.559 175.328 0.245 0.000 1.075 211 H CA -0.034 56.109 56.048 0.159 0.000 1.397 211 H CB 2.417 32.224 29.762 0.075 0.000 1.446 211 H HN 0.720 nan 8.280 nan 0.000 0.493 212 V N 4.662 124.765 119.914 0.315 0.000 2.317 212 V HA -0.343 3.777 4.120 -0.000 0.000 0.251 212 V C 2.231 178.402 176.094 0.128 0.000 1.065 212 V CA 2.499 64.935 62.300 0.227 0.000 1.049 212 V CB -0.455 31.466 31.823 0.163 0.000 0.651 212 V HN 0.726 nan 8.190 nan 0.000 0.450 213 R N 0.272 120.852 120.500 0.133 0.000 2.362 213 R HA -0.034 4.306 4.340 -0.000 0.000 0.204 213 R C 0.581 176.918 176.300 0.061 0.000 1.088 213 R CA 1.388 57.537 56.100 0.082 0.000 1.121 213 R CB -0.347 29.989 30.300 0.060 0.000 0.954 213 R HN 0.482 nan 8.270 nan 0.000 0.478 214 D N -0.481 119.960 120.400 0.068 0.000 2.460 214 D HA 0.037 4.677 4.640 -0.000 0.000 0.263 214 D C -0.495 175.789 176.300 -0.027 0.000 1.209 214 D CA -0.355 53.667 54.000 0.037 0.000 0.818 214 D CB 0.357 41.206 40.800 0.080 0.000 1.239 214 D HN 0.111 nan 8.370 nan 0.000 0.530 215 L N 3.209 124.370 121.223 -0.104 0.000 2.410 215 L HA 0.140 4.480 4.340 -0.000 0.000 0.273 215 L C 0.086 176.866 176.870 -0.150 0.000 1.152 215 L CA -0.236 54.445 54.840 -0.265 0.000 0.855 215 L CB 0.422 42.140 42.059 -0.569 0.000 1.129 215 L HN -0.040 nan 8.230 nan 0.000 0.463 216 D N 3.403 123.732 120.400 -0.118 0.000 2.382 216 D HA 0.129 4.769 4.640 -0.000 0.000 0.240 216 D C -0.403 175.883 176.300 -0.024 0.000 1.146 216 D CA -0.095 53.878 54.000 -0.045 0.000 0.897 216 D CB 0.504 41.292 40.800 -0.019 0.000 1.197 216 D HN 0.459 nan 8.370 nan 0.000 0.432 217 Q N 0.732 120.544 119.800 0.020 0.000 2.106 217 Q HA 0.268 4.608 4.340 -0.000 0.000 0.273 217 Q C -0.257 175.800 176.000 0.095 0.000 0.853 217 Q CA -0.377 55.459 55.803 0.054 0.000 1.118 217 Q CB 1.431 30.194 28.738 0.041 0.000 1.240 217 Q HN 0.678 nan 8.270 nan 0.000 0.445 218 G N 0.801 109.668 108.800 0.112 0.000 3.205 218 G HA2 0.431 4.391 3.960 -0.000 0.000 0.343 218 G HA3 0.431 4.391 3.960 -0.000 0.000 0.343 218 G C -1.299 173.721 174.900 0.200 0.000 1.305 218 G CA -0.245 44.926 45.100 0.119 0.000 1.120 218 G HN 0.129 nan 8.290 nan 0.000 0.472 219 F N 2.165 122.156 119.950 0.068 0.000 2.676 219 F HA 0.470 4.997 4.527 -0.000 0.000 0.371 219 F C 0.317 176.163 175.800 0.075 0.000 1.141 219 F CA -1.135 56.921 58.000 0.094 0.000 1.133 219 F CB 0.749 39.863 39.000 0.190 0.000 1.376 219 F HN 0.328 nan 8.300 nan 0.000 0.491 220 N N 3.312 121.806 118.700 -0.343 0.000 3.245 220 N HA 0.575 5.315 4.740 -0.000 0.000 0.296 220 N C 0.224 175.438 175.510 -0.494 0.000 1.254 220 N CA 0.247 53.118 53.050 -0.298 0.000 1.190 220 N CB 0.260 38.646 38.487 -0.167 0.000 1.460 220 N HN 0.876 nan 8.380 nan 0.000 0.538 221 G N -0.943 107.442 108.800 -0.691 0.000 2.870 221 G HA2 0.681 4.641 3.960 -0.000 0.000 0.299 221 G HA3 0.681 4.641 3.960 -0.000 0.000 0.299 221 G C -0.210 174.622 174.900 -0.114 0.000 1.324 221 G CA 0.261 45.036 45.100 -0.542 0.000 0.808 221 G HN 0.781 nan 8.290 nan 0.000 0.535 222 T N -2.124 112.446 114.554 0.027 0.000 2.902 222 T HA 0.436 4.786 4.350 -0.000 0.000 0.283 222 T C 1.245 176.037 174.700 0.154 0.000 1.009 222 T CA -0.424 61.703 62.100 0.045 0.000 1.051 222 T CB 2.233 71.050 68.868 -0.084 0.000 0.999 222 T HN 0.494 nan 8.240 nan 0.000 0.474 223 R N 1.201 121.698 120.500 -0.004 0.000 2.117 223 R HA -0.159 4.181 4.340 -0.000 0.000 0.243 223 R C 2.128 178.332 176.300 -0.161 0.000 1.143 223 R CA 2.220 58.264 56.100 -0.094 0.000 0.968 223 R CB -0.858 29.308 30.300 -0.223 0.000 0.863 223 R HN 0.948 nan 8.270 nan 0.000 0.444 224 E N 0.182 120.050 120.200 -0.553 0.000 2.051 224 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 224 E C 1.507 178.052 176.600 -0.093 0.000 0.991 224 E CA 1.582 57.575 56.400 -0.679 0.000 0.799 224 E CB -0.049 29.035 29.700 -1.026 0.000 0.748 224 E HN 0.550 nan 8.360 nan 0.000 0.449 225 E N -0.436 119.776 120.200 0.019 0.000 2.150 225 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 225 E C 1.569 178.336 176.600 0.278 0.000 0.985 225 E CA 0.810 57.302 56.400 0.153 0.000 0.814 225 E CB -0.221 29.581 29.700 0.169 0.000 0.752 225 E HN 0.448 nan 8.360 nan 0.000 0.466 226 W N 1.453 122.834 121.300 0.134 0.000 2.355 226 W HA -0.237 4.423 4.660 -0.000 0.000 0.309 226 W C 2.437 178.992 176.519 0.059 0.000 1.206 226 W CA 2.059 59.383 57.345 -0.035 0.000 1.284 226 W CB -0.152 29.163 29.460 -0.242 0.000 1.145 226 W HN 0.033 nan 8.180 nan 0.000 0.502 227 A N 0.549 123.697 122.820 0.547 0.000 1.877 227 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 227 A C 2.027 179.793 177.584 0.303 0.000 1.186 227 A CA 1.947 54.276 52.037 0.487 0.000 0.620 227 A CB -0.813 18.411 19.000 0.374 0.000 0.822 227 A HN 0.191 nan 8.150 nan 0.000 0.443 228 K N -0.071 120.456 120.400 0.212 0.000 2.063 228 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 228 K C 2.423 179.090 176.600 0.112 0.000 1.048 228 K CA 1.498 57.875 56.287 0.149 0.000 0.928 228 K CB -0.719 31.849 32.500 0.112 0.000 0.713 228 K HN 0.485 nan 8.250 nan 0.000 0.442 229 S N 0.320 116.063 115.700 0.071 0.000 2.355 229 S HA -0.181 4.289 4.470 -0.000 0.000 0.222 229 S C 2.016 176.591 174.600 -0.041 0.000 1.031 229 S CA 0.968 59.162 58.200 -0.010 0.000 0.993 229 S CB -0.397 62.755 63.200 -0.079 0.000 0.859 229 S HN 0.365 nan 8.310 nan 0.000 0.453 230 Y N 2.125 122.291 120.300 -0.224 0.000 2.128 230 Y HA -0.121 4.429 4.550 -0.000 0.000 0.284 230 Y C 1.969 177.934 175.900 0.108 0.000 1.154 230 Y CA 1.925 59.931 58.100 -0.157 0.000 1.149 230 Y CB -0.502 37.813 38.460 -0.241 0.000 0.976 230 Y HN 0.256 nan 8.280 nan 0.000 0.505 231 L N 0.237 121.573 121.223 0.189 0.000 2.042 231 L HA -0.295 4.045 4.340 -0.000 0.000 0.210 231 L C 2.811 179.755 176.870 0.124 0.000 1.076 231 L CA 1.986 56.932 54.840 0.177 0.000 0.749 231 L CB -1.219 40.956 42.059 0.193 0.000 0.893 231 L HN 0.308 nan 8.230 nan 0.000 0.432 232 K N -0.408 120.042 120.400 0.082 0.000 2.057 232 K HA -0.264 4.056 4.320 -0.000 0.000 0.207 232 K C 1.896 178.528 176.600 0.054 0.000 1.049 232 K CA 1.905 58.233 56.287 0.068 0.000 0.931 232 K CB -1.331 31.202 32.500 0.055 0.000 0.714 232 K HN 0.486 nan 8.250 nan 0.000 0.440 233 H N -0.984 118.020 119.070 -0.110 0.000 2.357 233 H HA 0.042 4.598 4.556 -0.000 0.000 0.301 233 H C 1.806 177.044 175.328 -0.148 0.000 1.082 233 H CA 1.815 57.769 56.048 -0.156 0.000 1.342 233 H CB -0.357 29.250 29.762 -0.257 0.000 1.389 233 H HN 0.464 nan 8.280 nan 0.000 0.511 234 F N 0.121 119.795 119.950 -0.460 0.000 2.084 234 F HA -0.153 4.373 4.527 -0.000 0.000 0.296 234 F C 2.261 178.024 175.800 -0.063 0.000 1.111 234 F CA 1.579 59.365 58.000 -0.355 0.000 1.224 234 F CB -0.673 38.152 39.000 -0.292 0.000 0.991 234 F HN 0.040 nan 8.300 nan 0.000 0.471 235 V N 0.177 120.132 119.914 0.070 0.000 2.287 235 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 235 V C 2.336 178.369 176.094 -0.102 0.000 1.053 235 V CA 2.456 64.761 62.300 0.007 0.000 1.027 235 V CB -1.231 30.656 31.823 0.107 0.000 0.646 235 V HN 0.467 nan 8.190 nan 0.000 0.447 236 T N -0.699 113.808 114.554 -0.077 0.000 2.652 236 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 236 T C 1.941 176.573 174.700 -0.113 0.000 1.039 236 T CA 1.465 63.522 62.100 -0.072 0.000 1.153 236 T CB -0.315 68.540 68.868 -0.022 0.000 0.863 236 T HN 0.399 nan 8.240 nan 0.000 0.428 237 Q N 0.643 120.354 119.800 -0.150 0.000 2.226 237 Q HA 0.083 4.423 4.340 -0.000 0.000 0.204 237 Q C 2.574 178.514 176.000 -0.100 0.000 0.975 237 Q CA 1.186 56.956 55.803 -0.055 0.000 0.866 237 Q CB -0.600 28.099 28.738 -0.066 0.000 0.915 237 Q HN 0.598 nan 8.270 nan 0.000 0.440 238 A N 0.941 123.602 122.820 -0.265 0.000 1.968 238 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 238 A C 1.944 179.215 177.584 -0.520 0.000 1.169 238 A CA 1.157 52.792 52.037 -0.670 0.000 0.638 238 A CB -0.227 18.453 19.000 -0.532 0.000 0.812 238 A HN 0.340 nan 8.150 nan 0.000 0.446 239 E N -0.416 119.607 120.200 -0.296 0.000 2.152 239 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 239 E C 2.231 178.709 176.600 -0.202 0.000 0.983 239 E CA 0.998 57.271 56.400 -0.213 0.000 0.818 239 E CB -0.118 29.506 29.700 -0.127 0.000 0.758 239 E HN 0.722 nan 8.360 nan 0.000 0.467 240 Q N 0.277 119.964 119.800 -0.188 0.000 2.119 240 Q HA -0.148 4.192 4.340 -0.000 0.000 0.201 240 Q C 2.196 178.079 176.000 -0.194 0.000 0.972 240 Q CA 0.938 56.660 55.803 -0.136 0.000 0.847 240 Q CB -0.091 28.609 28.738 -0.063 0.000 0.903 240 Q HN -0.037 nan 8.270 nan 0.000 0.433 241 R N 1.246 121.525 120.500 -0.369 0.000 2.092 241 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 241 R C 1.941 178.036 176.300 -0.341 0.000 1.119 241 R CA 1.514 57.326 56.100 -0.479 0.000 0.970 241 R CB -0.675 28.900 30.300 -1.207 0.000 0.864 241 R HN 0.237 nan 8.270 nan 0.000 0.440 242 A N 0.518 123.130 122.820 -0.346 0.000 2.019 242 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 242 A C 1.899 179.402 177.584 -0.134 0.000 1.164 242 A CA 1.358 53.260 52.037 -0.225 0.000 0.644 242 A CB -0.410 18.462 19.000 -0.214 0.000 0.805 242 A HN 0.280 nan 8.150 nan 0.000 0.449 243 I N -0.332 120.161 120.570 -0.129 0.000 2.270 243 I HA -0.083 4.087 4.170 -0.000 0.000 0.239 243 I C 2.385 178.458 176.117 -0.072 0.000 1.080 243 I CA 1.457 62.706 61.300 -0.085 0.000 1.383 243 I CB -1.625 36.328 38.000 -0.077 0.000 1.097 243 I HN 0.197 nan 8.210 nan 0.000 0.420 244 S N 0.966 116.616 115.700 -0.084 0.000 2.465 244 S HA -0.212 4.258 4.470 -0.000 0.000 0.241 244 S C 1.879 176.429 174.600 -0.084 0.000 1.000 244 S CA 1.223 59.373 58.200 -0.084 0.000 0.964 244 S CB -0.412 62.748 63.200 -0.068 0.000 0.763 244 S HN 0.321 nan 8.310 nan 0.000 0.512 245 M N 1.577 121.168 119.600 -0.015 0.000 2.086 245 M HA -0.016 4.464 4.480 -0.000 0.000 0.261 245 M C 1.533 177.908 176.300 0.124 0.000 1.067 245 M CA 1.542 56.927 55.300 0.142 0.000 1.116 245 M CB -0.348 32.295 32.600 0.072 0.000 1.348 245 M HN 0.167 nan 8.290 nan 0.000 0.407 246 I N -0.024 120.568 120.570 0.035 0.000 2.353 246 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 246 I C 1.514 177.632 176.117 0.001 0.000 1.119 246 I CA 1.168 62.489 61.300 0.034 0.000 1.417 246 I CB -1.756 36.248 38.000 0.008 0.000 1.078 246 I HN 0.260 nan 8.210 nan 0.000 0.421 247 D N 0.658 121.028 120.400 -0.050 0.000 2.224 247 D HA -0.158 4.482 4.640 -0.000 0.000 0.205 247 D C 2.174 178.395 176.300 -0.132 0.000 0.965 247 D CA 1.053 55.006 54.000 -0.078 0.000 0.852 247 D CB 0.117 40.867 40.800 -0.084 0.000 0.947 247 D HN 0.345 nan 8.370 nan 0.000 0.494 248 K N -1.007 119.242 120.400 -0.252 0.000 2.365 248 K HA 0.078 4.398 4.320 -0.000 0.000 0.195 248 K C 0.614 176.989 176.600 -0.375 0.000 1.079 248 K CA 0.099 56.124 56.287 -0.437 0.000 0.979 248 K CB 0.404 32.443 32.500 -0.768 0.000 0.929 248 K HN -0.063 nan 8.250 nan 0.000 0.523 249 F N -0.257 119.780 119.950 0.144 0.000 2.682 249 F HA 0.194 4.721 4.527 -0.000 0.000 0.308 249 F C 1.125 177.056 175.800 0.218 0.000 1.093 249 F CA -0.283 57.837 58.000 0.200 0.000 1.244 249 F CB 0.720 39.764 39.000 0.073 0.000 1.052 249 F HN -0.201 nan 8.300 nan 0.000 0.573 250 V N -0.364 119.723 119.914 0.289 0.000 3.430 250 V HA 0.111 4.231 4.120 -0.000 0.000 0.211 250 V C 2.397 178.606 176.094 0.191 0.000 1.173 250 V CA 1.234 63.667 62.300 0.223 0.000 1.310 250 V CB -0.965 30.935 31.823 0.128 0.000 1.361 250 V HN -0.042 nan 8.190 nan 0.000 0.512 251 K N 1.052 121.507 120.400 0.092 0.000 2.077 251 K HA -0.241 4.079 4.320 -0.000 0.000 0.213 251 K C 0.340 176.948 176.600 0.014 0.000 1.051 251 K CA 2.687 58.998 56.287 0.039 0.000 0.929 251 K CB -2.769 29.727 32.500 -0.006 0.000 0.715 251 K HN 0.602 nan 8.250 nan 0.000 0.451 252 P HA -0.110 nan 4.420 nan 0.000 0.216 252 P C 0.709 177.833 177.300 -0.294 0.000 1.150 252 P CA 1.172 64.122 63.100 -0.251 0.000 0.843 252 P CB -0.068 31.376 31.700 -0.427 0.000 0.787 253 F N -2.161 117.894 119.950 0.176 0.000 2.678 253 F HA 0.266 4.793 4.527 -0.000 0.000 0.305 253 F C 1.976 177.958 175.800 0.303 0.000 1.090 253 F CA -0.139 58.066 58.000 0.341 0.000 1.272 253 F CB -0.245 38.874 39.000 0.199 0.000 1.060 253 F HN -0.305 nan 8.300 nan 0.000 0.576 254 K N 2.322 122.887 120.400 0.275 0.000 2.218 254 K HA -0.193 4.127 4.320 -0.000 0.000 0.205 254 K C 1.631 178.287 176.600 0.093 0.000 1.046 254 K CA 1.270 57.655 56.287 0.163 0.000 0.933 254 K CB -0.301 32.251 32.500 0.086 0.000 0.728 254 K HN 0.338 nan 8.250 nan 0.000 0.454 255 K N -1.038 119.361 120.400 -0.002 0.000 2.630 255 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 255 K C 0.151 176.544 176.600 -0.345 0.000 1.024 255 K CA 0.744 56.918 56.287 -0.189 0.000 1.157 255 K CB -0.068 32.250 32.500 -0.302 0.000 0.899 255 K HN 0.152 nan 8.250 nan 0.000 0.501 256 Y N 0.682 121.023 120.300 0.070 0.000 2.432 256 Y HA 0.282 4.832 4.550 -0.000 0.000 0.252 256 Y C 0.979 176.911 175.900 0.053 0.000 1.097 256 Y CA -1.079 57.064 58.100 0.071 0.000 1.250 256 Y CB 0.537 39.066 38.460 0.115 0.000 1.245 256 Y HN 0.134 nan 8.280 nan 0.000 0.522 257 I N 0.000 120.672 120.570 0.169 0.000 2.984 257 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 257 I CA 0.000 61.364 61.300 0.107 0.000 1.566 257 I CB 0.000 38.057 38.000 0.094 0.000 1.214 257 I HN 0.000 nan 8.210 nan 0.000 0.494