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 1ge8_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFEIVFEGAK EFAQLIDTAS KLIDEAAFKV TEDGISMRAM DPSRVVLIDL DATA SEQUENCE NLPSSIFSKY EVVEPETIGV NLDHLKKILK RGKAKDTLIL KKGEENFLEI DATA SEQUENCE TIQGTATRTF RVPLIDXXXX XXXXPELPFT AKVVVLGEVL KDAVKDASLV DATA SEQUENCE SDSIKFIARE NEFIMKAEGE TQEVEIKLTL EDEGLLDIEV QEETKSAYGV DATA SEQUENCE SYLSDMVKGL GKADEVTIKF GNEMPMQMEY YIRDEGRLTF LLAPRV 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.268 177.300 -0.054 0.000 1.155 2 P CA 0.000 63.008 63.100 -0.154 0.000 0.800 2 P CB 0.000 31.635 31.700 -0.109 0.000 0.726 3 F N -1.938 117.951 119.950 -0.101 0.000 2.807 3 F HA 0.766 5.287 4.527 -0.010 0.000 0.316 3 F C -1.573 174.129 175.800 -0.163 0.000 1.162 3 F CA -0.822 57.079 58.000 -0.165 0.000 0.910 3 F CB 1.932 40.788 39.000 -0.240 0.000 1.314 3 F HN 0.353 nan 8.300 nan 0.000 0.454 4 E N 1.917 122.198 120.200 0.134 0.000 2.343 4 E HA 0.614 4.957 4.350 -0.012 0.000 0.260 4 E C -2.052 174.529 176.600 -0.031 0.000 0.908 4 E CA -0.433 55.998 56.400 0.053 0.000 0.814 4 E CB 1.551 31.245 29.700 -0.010 0.000 1.302 4 E HN 0.726 nan 8.360 nan 0.000 0.408 5 I N 4.213 124.762 120.570 -0.035 0.000 2.406 5 I HA 0.389 4.552 4.170 -0.012 0.000 0.290 5 I C -0.703 175.403 176.117 -0.017 0.000 0.999 5 I CA -1.115 60.076 61.300 -0.182 0.000 1.124 5 I CB 1.992 39.690 38.000 -0.503 0.000 1.289 5 I HN 0.251 nan 8.210 nan 0.000 0.441 6 V N 6.348 126.331 119.914 0.115 0.000 2.448 6 V HA 0.414 4.527 4.120 -0.012 0.000 0.295 6 V C -0.851 175.482 176.094 0.399 0.000 1.025 6 V CA -0.698 61.715 62.300 0.189 0.000 0.859 6 V CB 1.796 33.695 31.823 0.126 0.000 0.988 6 V HN 0.461 nan 8.190 nan 0.000 0.431 7 F N 3.438 123.483 119.950 0.159 0.000 2.493 7 F HA 0.591 5.110 4.527 -0.013 0.000 0.329 7 F C 0.183 176.010 175.800 0.045 0.000 1.126 7 F CA -0.487 57.591 58.000 0.130 0.000 0.937 7 F CB 1.673 40.685 39.000 0.021 0.000 1.146 7 F HN 0.448 nan 8.300 nan 0.000 0.442 8 E N 4.026 123.985 120.200 -0.402 0.000 2.194 8 E HA 0.469 4.812 4.350 -0.012 0.000 0.284 8 E C 0.163 176.590 176.600 -0.288 0.000 1.035 8 E CA -0.059 56.194 56.400 -0.246 0.000 0.836 8 E CB 1.077 30.646 29.700 -0.219 0.000 1.070 8 E HN 0.932 nan 8.360 nan 0.000 0.401 9 G N 2.438 111.245 108.800 0.011 0.000 3.030 9 G HA2 -0.089 3.864 3.960 -0.012 0.000 0.233 9 G HA3 -0.089 3.864 3.960 -0.012 0.000 0.233 9 G C 0.830 175.938 174.900 0.347 0.000 1.091 9 G CA -0.054 45.122 45.100 0.127 0.000 1.113 9 G HN 0.553 nan 8.290 nan 0.000 0.556 10 A N 0.835 123.813 122.820 0.263 0.000 1.927 10 A HA -0.125 4.188 4.320 -0.012 0.000 0.220 10 A C 2.297 180.024 177.584 0.237 0.000 1.185 10 A CA 2.516 54.703 52.037 0.250 0.000 0.639 10 A CB -0.317 18.771 19.000 0.147 0.000 0.820 10 A HN 0.888 nan 8.150 nan 0.000 0.451 11 K N -0.653 119.856 120.400 0.182 0.000 2.074 11 K HA -0.264 4.048 4.320 -0.012 0.000 0.209 11 K C 2.070 178.769 176.600 0.165 0.000 1.048 11 K CA 1.914 58.286 56.287 0.142 0.000 0.926 11 K CB -0.150 32.414 32.500 0.107 0.000 0.713 11 K HN 0.438 nan 8.250 nan 0.000 0.444 12 E N 0.172 120.514 120.200 0.236 0.000 2.085 12 E HA -0.202 4.141 4.350 -0.012 0.000 0.194 12 E C 1.687 178.399 176.600 0.185 0.000 0.994 12 E CA 1.468 58.017 56.400 0.248 0.000 0.801 12 E CB -0.402 29.525 29.700 0.378 0.000 0.743 12 E HN 0.362 nan 8.360 nan 0.000 0.453 13 F N 0.387 120.346 119.950 0.015 0.000 2.146 13 F HA -0.051 4.469 4.527 -0.011 0.000 0.298 13 F C 2.162 177.895 175.800 -0.111 0.000 1.096 13 F CA 1.489 59.333 58.000 -0.260 0.000 1.275 13 F CB -0.680 38.045 39.000 -0.457 0.000 1.008 13 F HN 0.139 nan 8.300 nan 0.000 0.480 14 A N -0.186 122.714 122.820 0.133 0.000 1.892 14 A HA -0.293 4.020 4.320 -0.012 0.000 0.218 14 A C 2.123 179.706 177.584 -0.002 0.000 1.188 14 A CA 2.060 54.134 52.037 0.062 0.000 0.631 14 A CB -0.972 18.073 19.000 0.074 0.000 0.822 14 A HN 0.562 nan 8.150 nan 0.000 0.447 15 Q N -1.222 118.586 119.800 0.014 0.000 2.061 15 Q HA -0.206 4.127 4.340 -0.012 0.000 0.204 15 Q C 2.136 178.121 176.000 -0.025 0.000 0.984 15 Q CA 1.597 57.406 55.803 0.010 0.000 0.846 15 Q CB -0.394 28.367 28.738 0.039 0.000 0.902 15 Q HN 0.641 nan 8.270 nan 0.000 0.421 16 L N 0.618 121.779 121.223 -0.103 0.000 2.017 16 L HA -0.192 4.140 4.340 -0.012 0.000 0.208 16 L C 1.983 178.765 176.870 -0.147 0.000 1.073 16 L CA 1.664 56.412 54.840 -0.154 0.000 0.745 16 L CB -0.534 41.318 42.059 -0.344 0.000 0.894 16 L HN 0.181 nan 8.230 nan 0.000 0.432 17 I N 0.107 120.553 120.570 -0.207 0.000 2.226 17 I HA -0.269 3.894 4.170 -0.012 0.000 0.245 17 I C 2.361 178.467 176.117 -0.019 0.000 1.100 17 I CA 1.732 62.968 61.300 -0.107 0.000 1.374 17 I CB -1.525 36.417 38.000 -0.096 0.000 1.057 17 I HN 0.428 nan 8.210 nan 0.000 0.413 18 D N 0.743 121.137 120.400 -0.011 0.000 2.104 18 D HA -0.185 4.448 4.640 -0.012 0.000 0.194 18 D C 2.060 178.381 176.300 0.034 0.000 0.994 18 D CA 2.001 56.011 54.000 0.017 0.000 0.830 18 D CB 0.118 40.929 40.800 0.018 0.000 0.959 18 D HN 0.196 nan 8.370 nan 0.000 0.452 19 T N -0.314 114.266 114.554 0.042 0.000 2.684 19 T HA -0.173 4.169 4.350 -0.012 0.000 0.267 19 T C 1.951 176.713 174.700 0.103 0.000 1.036 19 T CA 1.824 63.975 62.100 0.085 0.000 1.148 19 T CB -0.661 68.287 68.868 0.132 0.000 0.863 19 T HN 0.307 nan 8.240 nan 0.000 0.436 20 A N 1.840 124.705 122.820 0.074 0.000 1.902 20 A HA -0.112 4.201 4.320 -0.012 0.000 0.217 20 A C 2.561 180.184 177.584 0.066 0.000 1.181 20 A CA 2.174 54.253 52.037 0.071 0.000 0.623 20 A CB -0.923 18.095 19.000 0.030 0.000 0.818 20 A HN 0.621 nan 8.150 nan 0.000 0.443 21 S N -0.416 115.317 115.700 0.054 0.000 2.469 21 S HA -0.124 4.339 4.470 -0.012 0.000 0.238 21 S C 1.620 176.247 174.600 0.046 0.000 0.998 21 S CA 1.226 59.455 58.200 0.048 0.000 0.957 21 S CB -0.224 63.002 63.200 0.044 0.000 0.764 21 S HN 0.447 nan 8.310 nan 0.000 0.514 22 K N 0.694 121.125 120.400 0.052 0.000 2.283 22 K HA 0.176 4.488 4.320 -0.012 0.000 0.202 22 K C 1.468 178.098 176.600 0.051 0.000 1.048 22 K CA 0.565 56.877 56.287 0.043 0.000 0.948 22 K CB -0.306 32.217 32.500 0.039 0.000 0.742 22 K HN 0.394 nan 8.250 nan 0.000 0.458 23 L N -0.247 121.020 121.223 0.073 0.000 2.653 23 L HA 0.226 4.559 4.340 -0.012 0.000 0.230 23 L C 0.530 177.439 176.870 0.064 0.000 1.055 23 L CA 0.318 55.211 54.840 0.088 0.000 0.880 23 L CB 0.069 42.207 42.059 0.133 0.000 1.195 23 L HN -0.091 nan 8.230 nan 0.000 0.492 24 I N 0.110 120.709 120.570 0.048 0.000 2.441 24 I HA 0.260 4.422 4.170 -0.012 0.000 0.295 24 I C 0.780 176.907 176.117 0.017 0.000 0.994 24 I CA -0.297 61.015 61.300 0.020 0.000 1.144 24 I CB 1.641 39.638 38.000 -0.004 0.000 1.314 24 I HN 0.018 nan 8.210 nan 0.000 0.445 25 D N 3.308 123.710 120.400 0.004 0.000 2.323 25 D HA 0.033 4.666 4.640 -0.012 0.000 0.218 25 D C 0.360 176.651 176.300 -0.015 0.000 0.973 25 D CA 0.788 54.786 54.000 -0.003 0.000 0.890 25 D CB 1.056 41.850 40.800 -0.010 0.000 1.011 25 D HN 0.745 nan 8.370 nan 0.000 0.499 26 E N -0.008 120.179 120.200 -0.021 0.000 2.383 26 E HA 0.720 5.063 4.350 -0.012 0.000 0.275 26 E C -1.409 175.165 176.600 -0.043 0.000 0.918 26 E CA -1.209 55.178 56.400 -0.023 0.000 0.764 26 E CB 2.944 32.622 29.700 -0.037 0.000 1.252 26 E HN -0.026 nan 8.360 nan 0.000 0.449 27 A N 0.838 123.628 122.820 -0.049 0.000 2.608 27 A HA 0.755 5.068 4.320 -0.012 0.000 0.292 27 A C -1.601 175.886 177.584 -0.162 0.000 1.066 27 A CA -0.429 51.514 52.037 -0.157 0.000 0.676 27 A CB 1.434 20.254 19.000 -0.301 0.000 1.277 27 A HN 0.905 nan 8.150 nan 0.000 0.413 28 A N 0.534 123.228 122.820 -0.211 0.000 2.290 28 A HA 0.760 5.072 4.320 -0.012 0.000 0.310 28 A C -1.080 176.349 177.584 -0.259 0.000 1.202 28 A CA -0.230 51.738 52.037 -0.115 0.000 0.837 28 A CB -0.114 18.849 19.000 -0.061 0.000 1.139 28 A HN 0.793 nan 8.150 nan 0.000 0.509 29 F N 1.708 121.659 119.950 0.001 0.000 2.415 29 F HA 0.443 4.963 4.527 -0.012 0.000 0.348 29 F C 0.211 176.008 175.800 -0.005 0.000 1.119 29 F CA -0.361 57.637 58.000 -0.004 0.000 1.069 29 F CB 2.034 41.038 39.000 0.007 0.000 1.124 29 F HN 0.380 nan 8.300 nan 0.000 0.472 30 K N 2.920 123.388 120.400 0.114 0.000 2.253 30 K HA 0.496 4.809 4.320 -0.012 0.000 0.277 30 K C -0.926 175.714 176.600 0.066 0.000 1.053 30 K CA -0.337 55.992 56.287 0.070 0.000 0.892 30 K CB 1.162 33.679 32.500 0.027 0.000 1.102 30 K HN 0.320 nan 8.250 nan 0.000 0.469 31 V N 3.656 123.586 119.914 0.026 0.000 2.328 31 V HA 0.385 4.498 4.120 -0.012 0.000 0.278 31 V C 0.206 176.296 176.094 -0.007 0.000 1.021 31 V CA -0.634 61.625 62.300 -0.068 0.000 0.838 31 V CB 0.793 32.396 31.823 -0.366 0.000 0.999 31 V HN 0.976 nan 8.190 nan 0.000 0.447 32 T N 0.674 115.265 114.554 0.060 0.000 2.883 32 T HA 0.494 4.837 4.350 -0.012 0.000 0.284 32 T C 0.727 175.535 174.700 0.180 0.000 1.041 32 T CA -0.614 61.538 62.100 0.086 0.000 1.007 32 T CB 1.881 70.791 68.868 0.071 0.000 1.220 32 T HN 0.346 nan 8.240 nan 0.000 0.552 33 E N 0.173 120.466 120.200 0.154 0.000 2.268 33 E HA -0.023 4.319 4.350 -0.012 0.000 0.195 33 E C 1.277 178.010 176.600 0.221 0.000 0.995 33 E CA 1.024 57.554 56.400 0.217 0.000 0.836 33 E CB -0.139 29.634 29.700 0.122 0.000 0.763 33 E HN 0.565 nan 8.360 nan 0.000 0.491 34 D N -0.827 119.639 120.400 0.111 0.000 2.249 34 D HA 0.155 4.787 4.640 -0.012 0.000 0.205 34 D C 0.927 177.168 176.300 -0.099 0.000 0.962 34 D CA 1.208 55.215 54.000 0.012 0.000 0.860 34 D CB 0.549 41.359 40.800 0.017 0.000 0.955 34 D HN 0.214 nan 8.370 nan 0.000 0.505 35 G N -0.648 108.129 108.800 -0.039 0.000 2.333 35 G HA2 0.289 4.242 3.960 -0.012 0.000 0.288 35 G HA3 0.289 4.242 3.960 -0.012 0.000 0.288 35 G C -1.707 173.261 174.900 0.113 0.000 1.286 35 G CA -0.908 44.134 45.100 -0.097 0.000 0.865 35 G HN 0.006 nan 8.290 nan 0.000 0.506 36 I N 1.676 122.331 120.570 0.142 0.000 2.404 36 I HA 0.573 4.736 4.170 -0.012 0.000 0.293 36 I C 0.321 176.520 176.117 0.137 0.000 0.992 36 I CA -0.723 60.670 61.300 0.155 0.000 1.149 36 I CB 1.934 40.056 38.000 0.203 0.000 1.315 36 I HN 0.699 nan 8.210 nan 0.000 0.446 37 S N 7.442 123.203 115.700 0.102 0.000 2.599 37 S HA 0.841 5.304 4.470 -0.012 0.000 0.294 37 S C -0.769 173.817 174.600 -0.023 0.000 1.094 37 S CA -0.756 57.462 58.200 0.030 0.000 0.931 37 S CB 2.771 65.967 63.200 -0.007 0.000 1.093 37 S HN 0.622 nan 8.310 nan 0.000 0.488 38 M N 2.059 121.583 119.600 -0.127 0.000 2.365 38 M HA 0.494 4.967 4.480 -0.012 0.000 0.288 38 M C -2.076 174.076 176.300 -0.247 0.000 1.152 38 M CA -0.177 54.949 55.300 -0.291 0.000 0.948 38 M CB 2.369 34.595 32.600 -0.624 0.000 1.729 38 M HN 1.115 nan 8.290 nan 0.000 0.487 39 R N 2.810 123.174 120.500 -0.227 0.000 2.621 39 R HA 0.932 5.264 4.340 -0.012 0.000 0.284 39 R C -1.954 174.249 176.300 -0.161 0.000 0.998 39 R CA -0.192 55.803 56.100 -0.175 0.000 0.895 39 R CB 2.185 32.410 30.300 -0.126 0.000 1.195 39 R HN 0.914 nan 8.270 nan 0.000 0.450 40 A N 4.047 126.786 122.820 -0.135 0.000 2.566 40 A HA 0.554 4.867 4.320 -0.012 0.000 0.290 40 A C -1.571 175.975 177.584 -0.065 0.000 1.071 40 A CA -0.819 51.156 52.037 -0.102 0.000 0.658 40 A CB 1.795 20.722 19.000 -0.122 0.000 1.285 40 A HN 0.602 nan 8.150 nan 0.000 0.427 41 M N 1.805 121.379 119.600 -0.044 0.000 2.598 41 M HA 0.323 4.795 4.480 -0.012 0.000 0.317 41 M C -0.464 175.834 176.300 -0.003 0.000 1.179 41 M CA -0.828 54.459 55.300 -0.021 0.000 0.936 41 M CB 1.760 34.346 32.600 -0.024 0.000 1.713 41 M HN 0.983 nan 8.290 nan 0.000 0.460 42 D N 1.607 122.019 120.400 0.019 0.000 2.398 42 D HA 0.166 4.798 4.640 -0.012 0.000 0.247 42 D C -2.235 174.088 176.300 0.038 0.000 1.227 42 D CA -1.209 52.819 54.000 0.047 0.000 0.980 42 D CB 0.517 41.378 40.800 0.102 0.000 1.106 42 D HN 0.197 nan 8.370 nan 0.000 0.493 43 P HA -0.132 nan 4.420 nan 0.000 0.218 43 P C 1.389 178.717 177.300 0.046 0.000 1.148 43 P CA 1.934 65.058 63.100 0.039 0.000 0.822 43 P CB -0.005 31.719 31.700 0.041 0.000 0.784 44 S N -2.015 113.732 115.700 0.078 0.000 2.562 44 S HA 0.046 4.508 4.470 -0.012 0.000 0.221 44 S C 0.748 175.361 174.600 0.022 0.000 0.975 44 S CA -0.085 58.160 58.200 0.075 0.000 0.918 44 S CB -0.616 62.685 63.200 0.168 0.000 0.772 44 S HN -0.065 nan 8.310 nan 0.000 0.531 45 R N -0.509 119.992 120.500 0.002 0.000 3.651 45 R HA -0.105 4.228 4.340 -0.012 0.000 0.292 45 R C 0.361 176.619 176.300 -0.070 0.000 1.161 45 R CA 0.814 56.898 56.100 -0.026 0.000 0.787 45 R CB -2.834 27.456 30.300 -0.017 0.000 1.249 45 R HN 0.505 nan 8.270 nan 0.000 0.476 46 V N -0.789 119.041 119.914 -0.141 0.000 3.263 46 V HA 0.088 4.200 4.120 -0.012 0.000 0.248 46 V C 0.885 176.818 176.094 -0.267 0.000 1.145 46 V CA 1.030 63.162 62.300 -0.280 0.000 1.107 46 V CB 0.928 32.370 31.823 -0.635 0.000 0.797 46 V HN 0.076 nan 8.190 nan 0.000 0.467 47 V N 1.501 121.302 119.914 -0.189 0.000 2.495 47 V HA 0.491 4.604 4.120 -0.012 0.000 0.298 47 V C -0.620 175.473 176.094 -0.002 0.000 1.031 47 V CA -0.517 61.735 62.300 -0.079 0.000 0.871 47 V CB 2.299 34.115 31.823 -0.012 0.000 0.988 47 V HN 0.223 nan 8.190 nan 0.000 0.432 48 L N 5.604 126.839 121.223 0.021 0.000 2.329 48 L HA 0.728 5.060 4.340 -0.012 0.000 0.279 48 L C -0.841 176.036 176.870 0.012 0.000 1.014 48 L CA -0.570 54.271 54.840 0.002 0.000 0.814 48 L CB 1.613 43.663 42.059 -0.015 0.000 1.257 48 L HN 0.744 nan 8.230 nan 0.000 0.424 49 I N 3.656 124.192 120.570 -0.055 0.000 2.465 49 I HA 0.415 4.577 4.170 -0.012 0.000 0.291 49 I C -1.678 174.298 176.117 -0.235 0.000 1.014 49 I CA -0.315 60.874 61.300 -0.185 0.000 1.093 49 I CB 1.852 39.758 38.000 -0.156 0.000 1.267 49 I HN 0.672 nan 8.210 nan 0.000 0.431 50 D N 6.923 127.133 120.400 -0.315 0.000 2.549 50 D HA 0.468 5.101 4.640 -0.012 0.000 0.251 50 D C -1.674 174.436 176.300 -0.316 0.000 1.153 50 D CA -0.338 53.507 54.000 -0.258 0.000 0.861 50 D CB 1.705 42.389 40.800 -0.194 0.000 1.207 50 D HN 0.432 nan 8.370 nan 0.000 0.543 51 L N 3.921 124.990 121.223 -0.257 0.000 2.346 51 L HA 0.722 5.055 4.340 -0.012 0.000 0.274 51 L C -1.537 175.249 176.870 -0.141 0.000 1.007 51 L CA -0.480 54.219 54.840 -0.235 0.000 0.818 51 L CB 1.832 43.775 42.059 -0.194 0.000 1.284 51 L HN 0.449 nan 8.230 nan 0.000 0.424 52 N N 3.755 122.378 118.700 -0.128 0.000 2.500 52 N HA 0.535 5.267 4.740 -0.012 0.000 0.291 52 N C -2.039 173.461 175.510 -0.017 0.000 1.092 52 N CA -0.327 52.690 53.050 -0.055 0.000 0.890 52 N CB 1.193 39.640 38.487 -0.066 0.000 1.466 52 N HN 0.621 nan 8.380 nan 0.000 0.507 53 L N 4.344 125.607 121.223 0.067 0.000 2.318 53 L HA 0.581 4.913 4.340 -0.012 0.000 0.277 53 L C -2.249 174.715 176.870 0.157 0.000 1.008 53 L CA -1.840 53.078 54.840 0.128 0.000 0.846 53 L CB 1.577 43.802 42.059 0.278 0.000 1.220 53 L HN 0.368 nan 8.230 nan 0.000 0.423 54 P HA 0.093 nan 4.420 nan 0.000 0.274 54 P C 0.727 178.017 177.300 -0.017 0.000 1.231 54 P CA -0.440 62.658 63.100 -0.003 0.000 0.790 54 P CB 0.979 32.676 31.700 -0.004 0.000 0.951 55 S N 0.357 115.898 115.700 -0.265 0.000 2.440 55 S HA -0.193 4.269 4.470 -0.012 0.000 0.238 55 S C 1.752 176.353 174.600 0.002 0.000 1.010 55 S CA 1.586 59.525 58.200 -0.435 0.000 0.972 55 S CB -1.598 61.197 63.200 -0.675 0.000 0.774 55 S HN 0.552 nan 8.310 nan 0.000 0.501 56 S N 2.703 118.391 115.700 -0.019 0.000 2.469 56 S HA -0.020 4.443 4.470 -0.012 0.000 0.238 56 S C 1.738 176.324 174.600 -0.024 0.000 0.998 56 S CA 0.805 59.004 58.200 -0.001 0.000 0.957 56 S CB -1.073 62.120 63.200 -0.012 0.000 0.764 56 S HN 0.908 nan 8.310 nan 0.000 0.514 57 I N -3.093 117.423 120.570 -0.091 0.000 3.793 57 I HA 0.462 4.624 4.170 -0.012 0.000 0.315 57 I C -0.579 175.321 176.117 -0.362 0.000 1.275 57 I CA -0.604 60.565 61.300 -0.218 0.000 1.214 57 I CB -0.232 37.635 38.000 -0.220 0.000 1.018 57 I HN -0.002 nan 8.210 nan 0.000 0.439 58 F N 1.402 121.411 119.950 0.098 0.000 2.450 58 F HA 0.339 4.858 4.527 -0.012 0.000 0.332 58 F C 1.781 177.619 175.800 0.063 0.000 1.093 58 F CA -0.561 57.524 58.000 0.142 0.000 1.003 58 F CB 1.858 41.021 39.000 0.273 0.000 1.151 58 F HN -0.028 nan 8.300 nan 0.000 0.474 59 S N 0.760 116.571 115.700 0.184 0.000 2.481 59 S HA -0.009 4.454 4.470 -0.012 0.000 0.231 59 S C 0.344 175.028 174.600 0.140 0.000 0.996 59 S CA 0.367 58.627 58.200 0.099 0.000 0.942 59 S CB -0.126 63.096 63.200 0.037 0.000 0.768 59 S HN 0.651 nan 8.310 nan 0.000 0.520 60 K N -0.671 119.858 120.400 0.215 0.000 2.571 60 K HA 0.359 4.671 4.320 -0.012 0.000 0.252 60 K C -2.515 174.226 176.600 0.234 0.000 0.956 60 K CA -0.672 55.721 56.287 0.177 0.000 0.822 60 K CB 1.472 34.035 32.500 0.105 0.000 1.286 60 K HN 0.161 nan 8.250 nan 0.000 0.439 61 Y N 2.764 123.097 120.300 0.055 0.000 2.445 61 Y HA 0.327 4.870 4.550 -0.011 0.000 0.332 61 Y C -1.464 174.433 175.900 -0.005 0.000 1.037 61 Y CA -0.558 57.533 58.100 -0.015 0.000 1.296 61 Y CB 1.492 39.964 38.460 0.020 0.000 1.099 61 Y HN 0.636 nan 8.280 nan 0.000 0.496 62 E N 4.056 124.120 120.200 -0.227 0.000 2.141 62 E HA 0.539 4.882 4.350 -0.012 0.000 0.259 62 E C -1.798 174.695 176.600 -0.179 0.000 0.883 62 E CA -0.432 55.892 56.400 -0.127 0.000 0.744 62 E CB 1.160 30.834 29.700 -0.043 0.000 1.150 62 E HN 0.355 nan 8.360 nan 0.000 0.420 63 V N 6.134 125.959 119.914 -0.149 0.000 2.313 63 V HA 0.144 4.257 4.120 -0.012 0.000 0.278 63 V C 1.060 177.157 176.094 0.005 0.000 1.017 63 V CA -0.472 61.783 62.300 -0.076 0.000 0.823 63 V CB 1.210 32.964 31.823 -0.114 0.000 1.010 63 V HN 0.655 nan 8.190 nan 0.000 0.443 64 V N 2.929 122.857 119.914 0.023 0.000 2.270 64 V HA 0.033 4.145 4.120 -0.012 0.000 0.245 64 V C 0.788 176.899 176.094 0.028 0.000 1.043 64 V CA 1.420 63.731 62.300 0.018 0.000 1.014 64 V CB -0.153 31.672 31.823 0.004 0.000 0.645 64 V HN 0.819 nan 8.190 nan 0.000 0.447 65 E N -0.156 120.070 120.200 0.043 0.000 2.308 65 E HA 0.378 4.720 4.350 -0.012 0.000 0.275 65 E C -2.772 173.872 176.600 0.073 0.000 0.890 65 E CA -2.077 54.351 56.400 0.047 0.000 0.754 65 E CB 2.071 31.792 29.700 0.035 0.000 1.207 65 E HN 0.139 nan 8.360 nan 0.000 0.426 66 P HA 0.069 nan 4.420 nan 0.000 0.269 66 P C -0.434 176.919 177.300 0.089 0.000 1.217 66 P CA 0.247 63.390 63.100 0.071 0.000 0.783 66 P CB 1.257 32.988 31.700 0.053 0.000 0.898 67 E N -0.359 119.904 120.200 0.105 0.000 2.388 67 E HA 0.284 4.627 4.350 -0.012 0.000 0.282 67 E C -1.505 175.167 176.600 0.121 0.000 1.026 67 E CA -0.542 55.930 56.400 0.121 0.000 0.820 67 E CB 1.343 31.148 29.700 0.174 0.000 1.226 67 E HN 0.233 nan 8.360 nan 0.000 0.432 68 T N 3.977 118.590 114.554 0.099 0.000 2.771 68 T HA 0.561 4.904 4.350 -0.012 0.000 0.281 68 T C -0.153 174.616 174.700 0.115 0.000 0.982 68 T CA -0.505 61.652 62.100 0.096 0.000 0.978 68 T CB 0.154 69.055 68.868 0.055 0.000 0.930 68 T HN 0.398 nan 8.240 nan 0.000 0.447 69 I N -0.154 120.512 120.570 0.159 0.000 2.509 69 I HA 0.896 5.059 4.170 -0.012 0.000 0.293 69 I C 0.151 176.371 176.117 0.171 0.000 1.020 69 I CA -1.172 60.224 61.300 0.159 0.000 1.088 69 I CB 1.957 40.078 38.000 0.201 0.000 1.267 69 I HN 0.644 nan 8.210 nan 0.000 0.430 70 G N 5.008 113.873 108.800 0.107 0.000 2.356 70 G HA2 0.668 4.620 3.960 -0.012 0.000 0.322 70 G HA3 0.668 4.620 3.960 -0.012 0.000 0.322 70 G C -0.613 174.346 174.900 0.099 0.000 1.125 70 G CA -0.629 44.526 45.100 0.092 0.000 0.885 70 G HN 0.974 nan 8.290 nan 0.000 0.467 71 V N -0.268 119.726 119.914 0.133 0.000 3.087 71 V HA 0.561 4.674 4.120 -0.012 0.000 0.306 71 V C -0.582 175.551 176.094 0.064 0.000 1.187 71 V CA -1.609 60.753 62.300 0.103 0.000 0.999 71 V CB 2.037 33.948 31.823 0.146 0.000 1.049 71 V HN 0.675 nan 8.190 nan 0.000 0.431 72 N N 2.049 120.743 118.700 -0.009 0.000 2.401 72 N HA 0.321 5.053 4.740 -0.012 0.000 0.255 72 N C 0.759 176.269 175.510 0.001 0.000 1.110 72 N CA -0.273 52.725 53.050 -0.087 0.000 0.949 72 N CB 1.408 39.688 38.487 -0.344 0.000 1.110 72 N HN 0.856 nan 8.380 nan 0.000 0.490 73 L N 2.424 123.670 121.223 0.038 0.000 2.141 73 L HA -0.135 4.198 4.340 -0.012 0.000 0.209 73 L C 1.525 178.436 176.870 0.069 0.000 1.094 73 L CA 0.865 55.752 54.840 0.078 0.000 0.763 73 L CB -0.180 41.930 42.059 0.084 0.000 0.908 73 L HN 0.533 nan 8.230 nan 0.000 0.437 74 D N -0.584 119.848 120.400 0.053 0.000 2.097 74 D HA -0.189 4.444 4.640 -0.012 0.000 0.195 74 D C 1.965 178.381 176.300 0.194 0.000 0.989 74 D CA 1.459 55.520 54.000 0.102 0.000 0.827 74 D CB -0.213 40.646 40.800 0.097 0.000 0.966 74 D HN 0.555 nan 8.370 nan 0.000 0.456 75 H N 0.420 119.501 119.070 0.018 0.000 2.389 75 H HA 0.024 4.573 4.556 -0.013 0.000 0.299 75 H C 2.458 177.783 175.328 -0.006 0.000 1.081 75 H CA 0.007 56.062 56.048 0.011 0.000 1.345 75 H CB 0.240 30.014 29.762 0.019 0.000 1.393 75 H HN 0.039 nan 8.280 nan 0.000 0.520 76 L N 1.742 123.047 121.223 0.137 0.000 2.017 76 L HA -0.228 4.105 4.340 -0.012 0.000 0.208 76 L C 2.616 179.497 176.870 0.019 0.000 1.073 76 L CA 1.540 56.414 54.840 0.058 0.000 0.745 76 L CB -0.210 41.885 42.059 0.060 0.000 0.894 76 L HN 0.360 nan 8.230 nan 0.000 0.432 77 K N -0.608 119.814 120.400 0.037 0.000 2.097 77 K HA -0.250 4.063 4.320 -0.012 0.000 0.206 77 K C 2.006 178.602 176.600 -0.007 0.000 1.049 77 K CA 1.305 57.603 56.287 0.018 0.000 0.933 77 K CB -0.257 32.261 32.500 0.030 0.000 0.717 77 K HN 0.081 nan 8.250 nan 0.000 0.442 78 K N 1.278 121.674 120.400 -0.007 0.000 2.032 78 K HA -0.026 4.287 4.320 -0.012 0.000 0.209 78 K C 2.034 178.574 176.600 -0.100 0.000 1.048 78 K CA 1.551 57.819 56.287 -0.032 0.000 0.927 78 K CB -0.362 32.122 32.500 -0.026 0.000 0.712 78 K HN 0.225 nan 8.250 nan 0.000 0.441 79 I N -0.074 120.388 120.570 -0.181 0.000 2.202 79 I HA -0.249 3.913 4.170 -0.012 0.000 0.242 79 I C 1.638 177.555 176.117 -0.333 0.000 1.091 79 I CA 0.694 61.734 61.300 -0.434 0.000 1.368 79 I CB -0.202 37.449 38.000 -0.582 0.000 1.058 79 I HN 0.038 nan 8.210 nan 0.000 0.410 80 L N 0.700 121.826 121.223 -0.161 0.000 2.131 80 L HA -0.183 4.150 4.340 -0.012 0.000 0.210 80 L C 2.149 179.008 176.870 -0.019 0.000 1.092 80 L CA 1.697 56.504 54.840 -0.055 0.000 0.759 80 L CB -0.904 41.179 42.059 0.039 0.000 0.903 80 L HN 0.160 nan 8.230 nan 0.000 0.435 81 K N -0.970 119.414 120.400 -0.026 0.000 2.574 81 K HA -0.042 4.271 4.320 -0.012 0.000 0.193 81 K C 1.761 178.365 176.600 0.007 0.000 1.035 81 K CA 0.156 56.445 56.287 0.003 0.000 0.982 81 K CB 0.067 32.570 32.500 0.004 0.000 0.795 81 K HN 0.184 nan 8.250 nan 0.000 0.491 82 R N 0.268 120.758 120.500 -0.017 0.000 2.275 82 R HA 0.032 4.364 4.340 -0.012 0.000 0.199 82 R C 0.926 177.260 176.300 0.056 0.000 0.989 82 R CA 0.207 56.323 56.100 0.027 0.000 1.016 82 R CB 0.115 30.436 30.300 0.035 0.000 0.918 82 R HN 0.085 nan 8.270 nan 0.000 0.473 83 G N 0.998 109.826 108.800 0.047 0.000 2.420 83 G HA2 0.296 4.249 3.960 -0.012 0.000 0.284 83 G HA3 0.296 4.249 3.960 -0.012 0.000 0.284 83 G C -0.347 174.597 174.900 0.073 0.000 1.177 83 G CA -0.424 44.719 45.100 0.072 0.000 0.841 83 G HN 0.015 nan 8.290 nan 0.000 0.527 84 K N 0.488 120.932 120.400 0.073 0.000 2.240 84 K HA 0.512 4.825 4.320 -0.012 0.000 0.237 84 K C 1.490 178.135 176.600 0.075 0.000 1.027 84 K CA -0.255 56.072 56.287 0.066 0.000 0.937 84 K CB 1.511 34.044 32.500 0.055 0.000 1.171 84 K HN 0.382 nan 8.250 nan 0.000 0.479 85 A N 0.939 123.798 122.820 0.065 0.000 1.972 85 A HA -0.130 4.182 4.320 -0.012 0.000 0.219 85 A C 1.283 178.902 177.584 0.058 0.000 1.169 85 A CA 1.521 53.598 52.037 0.067 0.000 0.635 85 A CB -0.147 18.884 19.000 0.052 0.000 0.810 85 A HN 0.441 nan 8.150 nan 0.000 0.446 86 K N 0.761 121.189 120.400 0.047 0.000 2.374 86 K HA 0.130 4.443 4.320 -0.012 0.000 0.196 86 K C -0.739 175.885 176.600 0.041 0.000 1.023 86 K CA -0.111 56.197 56.287 0.035 0.000 1.103 86 K CB -0.068 32.448 32.500 0.026 0.000 0.848 86 K HN 0.390 nan 8.250 nan 0.000 0.528 87 D N 1.948 122.384 120.400 0.059 0.000 2.341 87 D HA 0.039 4.671 4.640 -0.012 0.000 0.245 87 D C 0.355 176.700 176.300 0.074 0.000 1.106 87 D CA 0.233 54.272 54.000 0.066 0.000 0.905 87 D CB 1.199 42.045 40.800 0.078 0.000 1.202 87 D HN 0.077 nan 8.370 nan 0.000 0.426 88 T N -0.919 113.674 114.554 0.066 0.000 2.829 88 T HA 0.531 4.873 4.350 -0.012 0.000 0.282 88 T C -0.286 174.467 174.700 0.088 0.000 0.990 88 T CA -0.945 61.198 62.100 0.071 0.000 1.028 88 T CB 1.011 69.909 68.868 0.049 0.000 0.951 88 T HN 0.150 nan 8.240 nan 0.000 0.460 89 L N 3.760 125.050 121.223 0.113 0.000 2.307 89 L HA 0.719 5.052 4.340 -0.012 0.000 0.284 89 L C -1.135 175.765 176.870 0.050 0.000 1.023 89 L CA -0.928 53.953 54.840 0.068 0.000 0.810 89 L CB 0.908 42.975 42.059 0.013 0.000 1.231 89 L HN 0.768 nan 8.230 nan 0.000 0.423 90 I N 6.166 126.754 120.570 0.031 0.000 2.418 90 I HA 0.373 4.535 4.170 -0.012 0.000 0.287 90 I C -0.987 175.136 176.117 0.011 0.000 1.008 90 I CA -0.518 60.799 61.300 0.027 0.000 1.104 90 I CB 1.666 39.688 38.000 0.036 0.000 1.264 90 I HN 0.448 nan 8.210 nan 0.000 0.438 91 L N 7.103 128.328 121.223 0.004 0.000 2.305 91 L HA 0.557 4.890 4.340 -0.012 0.000 0.284 91 L C -0.485 176.455 176.870 0.116 0.000 1.013 91 L CA -0.549 54.320 54.840 0.048 0.000 0.819 91 L CB 1.256 43.320 42.059 0.009 0.000 1.227 91 L HN 0.519 nan 8.230 nan 0.000 0.417 92 K N 2.965 123.380 120.400 0.025 0.000 2.422 92 K HA 0.662 4.975 4.320 -0.012 0.000 0.251 92 K C -1.173 175.218 176.600 -0.349 0.000 0.933 92 K CA -1.089 55.113 56.287 -0.142 0.000 0.798 92 K CB 2.901 35.345 32.500 -0.094 0.000 1.238 92 K HN 0.166 nan 8.250 nan 0.000 0.428 93 K N 0.782 120.739 120.400 -0.739 0.000 2.482 93 K HA 0.508 4.820 4.320 -0.012 0.000 0.251 93 K C -0.697 175.617 176.600 -0.477 0.000 0.936 93 K CA -0.500 55.371 56.287 -0.694 0.000 0.791 93 K CB 1.705 33.468 32.500 -1.228 0.000 1.213 93 K HN 0.663 nan 8.250 nan 0.000 0.428 94 G N 1.898 110.551 108.800 -0.244 0.000 3.434 94 G HA2 0.120 4.073 3.960 -0.012 0.000 0.197 94 G HA3 0.120 4.073 3.960 -0.012 0.000 0.197 94 G C -0.042 174.797 174.900 -0.101 0.000 1.559 94 G CA 0.016 45.022 45.100 -0.157 0.000 0.852 94 G HN 0.602 nan 8.290 nan 0.000 0.682 95 E N 0.157 120.326 120.200 -0.052 0.000 2.057 95 E HA 0.143 4.485 4.350 -0.012 0.000 0.190 95 E C 0.780 177.390 176.600 0.017 0.000 0.969 95 E CA 0.296 56.684 56.400 -0.020 0.000 0.812 95 E CB -0.165 29.526 29.700 -0.014 0.000 0.777 95 E HN 0.461 nan 8.360 nan 0.000 0.455 96 E N 0.490 120.719 120.200 0.048 0.000 2.461 96 E HA -0.011 4.331 4.350 -0.012 0.000 0.263 96 E C -0.319 176.389 176.600 0.181 0.000 1.143 96 E CA 0.423 56.910 56.400 0.146 0.000 0.994 96 E CB 0.112 29.931 29.700 0.200 0.000 0.973 96 E HN 0.116 nan 8.360 nan 0.000 0.457 97 N N 0.416 119.242 118.700 0.210 0.000 2.878 97 N HA 0.158 4.890 4.740 -0.012 0.000 0.282 97 N C -1.373 174.051 175.510 -0.142 0.000 1.284 97 N CA 0.060 53.119 53.050 0.016 0.000 1.053 97 N CB -0.135 38.300 38.487 -0.087 0.000 1.382 97 N HN 0.211 nan 8.380 nan 0.000 0.529 98 F N -0.147 119.795 119.950 -0.013 0.000 2.563 98 F HA 0.469 4.992 4.527 -0.007 0.000 0.316 98 F C -0.206 175.580 175.800 -0.024 0.000 1.076 98 F CA -1.261 56.736 58.000 -0.005 0.000 0.921 98 F CB 1.215 40.212 39.000 -0.005 0.000 1.209 98 F HN -0.148 nan 8.300 nan 0.000 0.462 99 L N 2.261 123.583 121.223 0.164 0.000 2.296 99 L HA 0.486 4.818 4.340 -0.012 0.000 0.286 99 L C -0.498 176.441 176.870 0.115 0.000 1.023 99 L CA -0.362 54.533 54.840 0.093 0.000 0.812 99 L CB 1.409 43.517 42.059 0.082 0.000 1.223 99 L HN 0.681 nan 8.230 nan 0.000 0.421 100 E N 5.299 125.535 120.200 0.059 0.000 2.109 100 E HA 0.443 4.785 4.350 -0.012 0.000 0.278 100 E C -1.290 175.356 176.600 0.075 0.000 0.954 100 E CA -0.395 56.046 56.400 0.068 0.000 0.779 100 E CB 0.798 30.506 29.700 0.015 0.000 1.093 100 E HN 0.658 nan 8.360 nan 0.000 0.401 101 I N 4.143 124.790 120.570 0.129 0.000 2.382 101 I HA 0.228 4.391 4.170 -0.012 0.000 0.285 101 I C -0.471 175.764 176.117 0.197 0.000 1.007 101 I CA -0.524 60.851 61.300 0.124 0.000 1.142 101 I CB 1.961 40.015 38.000 0.090 0.000 1.289 101 I HN 0.379 nan 8.210 nan 0.000 0.453 102 T N 7.114 121.744 114.554 0.127 0.000 2.770 102 T HA 0.560 4.903 4.350 -0.012 0.000 0.283 102 T C -0.030 174.743 174.700 0.123 0.000 0.988 102 T CA -0.320 61.860 62.100 0.133 0.000 0.957 102 T CB 1.100 70.011 68.868 0.072 0.000 0.930 102 T HN 0.274 nan 8.240 nan 0.000 0.443 103 I N 3.444 124.113 120.570 0.165 0.000 2.312 103 I HA 0.332 4.494 4.170 -0.012 0.000 0.290 103 I C 0.254 176.430 176.117 0.099 0.000 1.008 103 I CA -0.536 60.844 61.300 0.133 0.000 1.226 103 I CB 1.345 39.450 38.000 0.174 0.000 1.371 103 I HN 0.441 nan 8.210 nan 0.000 0.468 104 Q N 4.937 124.782 119.800 0.075 0.000 2.348 104 Q HA 0.598 4.930 4.340 -0.012 0.000 0.265 104 Q C -0.230 175.800 176.000 0.051 0.000 0.998 104 Q CA -0.350 55.486 55.803 0.055 0.000 0.831 104 Q CB 1.928 30.693 28.738 0.045 0.000 1.251 104 Q HN 0.895 nan 8.270 nan 0.000 0.456 105 G N 0.815 109.642 108.800 0.045 0.000 3.341 105 G HA2 0.018 3.970 3.960 -0.012 0.000 0.186 105 G HA3 0.018 3.970 3.960 -0.012 0.000 0.186 105 G C 0.381 175.299 174.900 0.030 0.000 1.430 105 G CA 0.183 45.307 45.100 0.039 0.000 0.961 105 G HN 0.472 nan 8.290 nan 0.000 0.767 106 T N 1.374 115.945 114.554 0.029 0.000 3.023 106 T HA 0.500 4.843 4.350 -0.012 0.000 0.266 106 T C 0.678 175.389 174.700 0.018 0.000 1.093 106 T CA 1.421 63.534 62.100 0.021 0.000 1.129 106 T CB -0.087 68.793 68.868 0.021 0.000 0.899 106 T HN 0.826 nan 8.240 nan 0.000 0.491 107 A N 0.177 123.010 122.820 0.022 0.000 2.593 107 A HA 0.657 4.970 4.320 -0.012 0.000 0.290 107 A C -0.791 176.805 177.584 0.021 0.000 1.126 107 A CA -0.754 51.293 52.037 0.015 0.000 0.695 107 A CB 1.110 20.116 19.000 0.010 0.000 1.290 107 A HN 0.043 nan 8.150 nan 0.000 0.414 108 T N 2.112 116.672 114.554 0.010 0.000 2.756 108 T HA 0.506 4.848 4.350 -0.012 0.000 0.290 108 T C -0.462 174.237 174.700 -0.003 0.000 0.985 108 T CA -0.303 61.805 62.100 0.013 0.000 0.955 108 T CB 0.187 69.058 68.868 0.005 0.000 0.930 108 T HN 0.515 nan 8.240 nan 0.000 0.451 109 R N 2.583 123.093 120.500 0.017 0.000 2.360 109 R HA 0.510 4.843 4.340 -0.012 0.000 0.318 109 R C -0.793 175.498 176.300 -0.016 0.000 0.950 109 R CA -0.779 55.299 56.100 -0.036 0.000 0.837 109 R CB 1.116 31.424 30.300 0.014 0.000 1.165 109 R HN 0.382 nan 8.270 nan 0.000 0.458 110 T N 4.075 118.556 114.554 -0.122 0.000 2.758 110 T HA 0.434 4.777 4.350 -0.012 0.000 0.285 110 T C -0.562 174.048 174.700 -0.149 0.000 0.981 110 T CA -0.318 61.757 62.100 -0.042 0.000 0.965 110 T CB 0.357 69.207 68.868 -0.030 0.000 0.927 110 T HN 0.225 nan 8.240 nan 0.000 0.448 111 F N 1.909 121.870 119.950 0.018 0.000 2.425 111 F HA 0.632 5.153 4.527 -0.010 0.000 0.331 111 F C 0.798 176.624 175.800 0.044 0.000 1.085 111 F CA -1.197 56.821 58.000 0.030 0.000 1.028 111 F CB 1.376 40.398 39.000 0.037 0.000 1.177 111 F HN 0.241 nan 8.300 nan 0.000 0.487 112 R N 1.721 122.368 120.500 0.246 0.000 2.451 112 R HA 0.717 5.050 4.340 -0.012 0.000 0.307 112 R C -2.067 174.410 176.300 0.295 0.000 0.965 112 R CA -0.430 55.804 56.100 0.223 0.000 0.865 112 R CB 1.369 31.742 30.300 0.122 0.000 1.174 112 R HN 0.561 nan 8.270 nan 0.000 0.455 113 V N 6.367 126.450 119.914 0.282 0.000 2.540 113 V HA 0.506 4.619 4.120 -0.012 0.000 0.302 113 V C -2.077 174.073 176.094 0.094 0.000 1.035 113 V CA -2.000 60.422 62.300 0.205 0.000 0.873 113 V CB 1.874 33.781 31.823 0.140 0.000 0.992 113 V HN 0.767 nan 8.190 nan 0.000 0.428 114 P HA 0.286 nan 4.420 nan 0.000 0.275 114 P C -0.959 176.171 177.300 -0.283 0.000 1.227 114 P CA -0.172 62.596 63.100 -0.553 0.000 0.781 114 P CB 1.113 32.528 31.700 -0.475 0.000 0.906 115 L N 3.757 124.789 121.223 -0.319 0.000 2.334 115 L HA 0.507 4.840 4.340 -0.012 0.000 0.277 115 L C 0.928 177.726 176.870 -0.120 0.000 1.075 115 L CA -0.960 53.799 54.840 -0.135 0.000 0.804 115 L CB 0.703 42.714 42.059 -0.080 0.000 1.174 115 L HN 0.359 nan 8.230 nan 0.000 0.438 116 I N -1.341 119.194 120.570 -0.059 0.000 2.863 116 I HA 0.603 4.765 4.170 -0.012 0.000 0.311 116 I C -0.825 175.277 176.117 -0.025 0.000 1.026 116 I CA -0.798 60.472 61.300 -0.050 0.000 1.077 116 I CB 1.990 39.962 38.000 -0.047 0.000 1.262 116 I HN 0.565 nan 8.210 nan 0.000 0.461 127 E N 1.846 122.007 120.200 -0.066 0.000 2.069 127 E HA 0.400 4.743 4.350 -0.012 0.000 0.254 127 E C -0.597 175.893 176.600 -0.184 0.000 1.088 127 E CA -0.073 56.272 56.400 -0.092 0.000 1.017 127 E CB -0.458 29.203 29.700 -0.065 0.000 1.226 127 E HN 0.348 nan 8.360 nan 0.000 0.458 128 L N 4.559 125.573 121.223 -0.348 0.000 2.317 128 L HA 0.505 4.838 4.340 -0.012 0.000 0.281 128 L C -1.740 174.703 176.870 -0.712 0.000 1.024 128 L CA -2.091 52.378 54.840 -0.618 0.000 0.810 128 L CB 1.641 43.101 42.059 -0.998 0.000 1.240 128 L HN 0.354 nan 8.230 nan 0.000 0.427 129 P HA 0.126 nan 4.420 nan 0.000 0.225 129 P C -0.468 176.718 177.300 -0.191 0.000 1.813 129 P CA -0.200 62.749 63.100 -0.252 0.000 1.013 129 P CB -0.473 31.141 31.700 -0.144 0.000 1.961 130 F N 1.026 120.969 119.950 -0.012 0.000 2.553 130 F HA 0.052 4.571 4.527 -0.013 0.000 0.356 130 F C 2.038 177.800 175.800 -0.064 0.000 1.142 130 F CA 0.337 58.319 58.000 -0.031 0.000 1.322 130 F CB 0.522 39.518 39.000 -0.008 0.000 1.126 130 F HN 0.135 nan 8.300 nan 0.000 0.599 131 T N -0.881 113.722 114.554 0.082 0.000 3.091 131 T HA 0.646 4.989 4.350 -0.012 0.000 0.277 131 T C -0.158 174.488 174.700 -0.091 0.000 0.996 131 T CA -0.051 62.039 62.100 -0.017 0.000 0.897 131 T CB 0.134 68.975 68.868 -0.046 0.000 1.109 131 T HN 0.716 nan 8.240 nan 0.000 0.534 132 A N 1.134 123.868 122.820 -0.144 0.000 2.517 132 A HA 0.733 5.045 4.320 -0.012 0.000 0.297 132 A C -1.122 176.397 177.584 -0.109 0.000 1.050 132 A CA -0.925 50.992 52.037 -0.200 0.000 0.694 132 A CB 1.762 20.461 19.000 -0.501 0.000 1.277 132 A HN 0.266 nan 8.150 nan 0.000 0.400 133 K N 2.125 122.495 120.400 -0.049 0.000 2.471 133 K HA 0.710 5.022 4.320 -0.012 0.000 0.252 133 K C -1.915 174.649 176.600 -0.060 0.000 0.938 133 K CA -0.399 55.863 56.287 -0.043 0.000 0.796 133 K CB 2.040 34.520 32.500 -0.033 0.000 1.161 133 K HN 0.531 nan 8.250 nan 0.000 0.425 134 V N 3.429 123.280 119.914 -0.105 0.000 2.789 134 V HA 0.449 4.562 4.120 -0.012 0.000 0.311 134 V C -0.959 175.036 176.094 -0.166 0.000 1.073 134 V CA -0.935 61.238 62.300 -0.211 0.000 0.921 134 V CB 2.123 33.605 31.823 -0.568 0.000 1.009 134 V HN 0.547 nan 8.190 nan 0.000 0.426 135 V N 4.855 124.696 119.914 -0.121 0.000 2.376 135 V HA 0.635 4.747 4.120 -0.012 0.000 0.287 135 V C -0.239 175.821 176.094 -0.055 0.000 1.015 135 V CA -0.478 61.785 62.300 -0.062 0.000 0.834 135 V CB 1.637 33.446 31.823 -0.024 0.000 1.001 135 V HN 0.770 nan 8.190 nan 0.000 0.428 136 V N 3.145 123.033 119.914 -0.043 0.000 3.046 136 V HA 0.683 4.796 4.120 -0.012 0.000 0.316 136 V C -0.335 175.761 176.094 0.003 0.000 1.104 136 V CA -1.130 61.163 62.300 -0.012 0.000 1.006 136 V CB 2.152 33.981 31.823 0.009 0.000 1.058 136 V HN 0.592 nan 8.190 nan 0.000 0.440 137 L N 2.022 123.248 121.223 0.005 0.000 2.397 137 L HA 0.390 4.723 4.340 -0.012 0.000 0.271 137 L C 1.899 178.760 176.870 -0.015 0.000 1.148 137 L CA 0.623 55.462 54.840 -0.002 0.000 0.825 137 L CB 1.279 43.336 42.059 -0.002 0.000 1.117 137 L HN 1.035 nan 8.230 nan 0.000 0.456 138 G N 1.178 109.957 108.800 -0.035 0.000 2.442 138 G HA2 -0.279 3.674 3.960 -0.012 0.000 0.219 138 G HA3 -0.279 3.674 3.960 -0.012 0.000 0.219 138 G C 1.301 176.168 174.900 -0.056 0.000 1.141 138 G CA 0.830 45.888 45.100 -0.071 0.000 0.763 138 G HN 0.866 nan 8.290 nan 0.000 0.554 139 E N 0.003 120.180 120.200 -0.039 0.000 2.085 139 E HA -0.136 4.207 4.350 -0.012 0.000 0.194 139 E C 2.610 179.195 176.600 -0.025 0.000 0.994 139 E CA 1.360 57.741 56.400 -0.031 0.000 0.801 139 E CB -0.131 29.555 29.700 -0.022 0.000 0.743 139 E HN 0.269 nan 8.360 nan 0.000 0.453 140 V N 1.675 121.579 119.914 -0.016 0.000 2.295 140 V HA -0.276 3.837 4.120 -0.012 0.000 0.246 140 V C 2.536 178.622 176.094 -0.013 0.000 1.049 140 V CA 1.783 64.077 62.300 -0.010 0.000 1.024 140 V CB -0.566 31.261 31.823 0.007 0.000 0.648 140 V HN 0.409 nan 8.190 nan 0.000 0.447 141 L N -0.327 120.893 121.223 -0.005 0.000 2.012 141 L HA -0.222 4.111 4.340 -0.012 0.000 0.210 141 L C 2.773 179.635 176.870 -0.014 0.000 1.073 141 L CA 1.880 56.721 54.840 0.002 0.000 0.748 141 L CB -0.352 41.712 42.059 0.008 0.000 0.891 141 L HN 0.328 nan 8.230 nan 0.000 0.431 142 K N -0.446 119.936 120.400 -0.030 0.000 2.026 142 K HA -0.183 4.129 4.320 -0.012 0.000 0.208 142 K C 1.693 178.278 176.600 -0.026 0.000 1.048 142 K CA 1.589 57.856 56.287 -0.034 0.000 0.929 142 K CB -0.304 32.169 32.500 -0.045 0.000 0.713 142 K HN 0.403 nan 8.250 nan 0.000 0.439 143 D N 0.933 121.317 120.400 -0.027 0.000 2.097 143 D HA -0.128 4.505 4.640 -0.012 0.000 0.195 143 D C 1.916 178.199 176.300 -0.029 0.000 0.989 143 D CA 1.309 55.293 54.000 -0.026 0.000 0.827 143 D CB -0.225 40.559 40.800 -0.026 0.000 0.966 143 D HN 0.170 nan 8.370 nan 0.000 0.456 144 A N 0.778 123.576 122.820 -0.036 0.000 1.883 144 A HA -0.178 4.135 4.320 -0.012 0.000 0.217 144 A C 2.577 180.145 177.584 -0.027 0.000 1.186 144 A CA 1.554 53.561 52.037 -0.051 0.000 0.624 144 A CB -0.837 18.111 19.000 -0.086 0.000 0.822 144 A HN 0.162 nan 8.150 nan 0.000 0.444 145 V N 0.090 120.000 119.914 -0.006 0.000 2.343 145 V HA -0.265 3.847 4.120 -0.012 0.000 0.247 145 V C 2.444 178.538 176.094 -0.001 0.000 1.051 145 V CA 2.331 64.639 62.300 0.013 0.000 1.036 145 V CB -0.661 31.170 31.823 0.015 0.000 0.654 145 V HN 0.549 nan 8.190 nan 0.000 0.451 146 K N -0.265 120.127 120.400 -0.012 0.000 2.057 146 K HA -0.165 4.148 4.320 -0.012 0.000 0.206 146 K C 1.917 178.508 176.600 -0.015 0.000 1.050 146 K CA 1.578 57.856 56.287 -0.015 0.000 0.935 146 K CB -0.328 32.161 32.500 -0.018 0.000 0.715 146 K HN 0.437 nan 8.250 nan 0.000 0.439 147 D N 1.048 121.436 120.400 -0.019 0.000 2.092 147 D HA -0.160 4.473 4.640 -0.012 0.000 0.193 147 D C 1.892 178.183 176.300 -0.016 0.000 0.994 147 D CA 1.529 55.517 54.000 -0.021 0.000 0.828 147 D CB -0.326 40.456 40.800 -0.029 0.000 0.963 147 D HN 0.185 nan 8.370 nan 0.000 0.450 148 A N 0.920 123.732 122.820 -0.012 0.000 1.940 148 A HA -0.199 4.114 4.320 -0.012 0.000 0.219 148 A C 2.284 179.869 177.584 0.000 0.000 1.176 148 A CA 2.564 54.600 52.037 -0.002 0.000 0.631 148 A CB -0.770 18.239 19.000 0.015 0.000 0.814 148 A HN 0.339 nan 8.150 nan 0.000 0.446 149 S N -0.812 114.887 115.700 -0.002 0.000 2.442 149 S HA -0.079 4.384 4.470 -0.012 0.000 0.236 149 S C 1.540 176.134 174.600 -0.010 0.000 1.007 149 S CA 1.404 59.600 58.200 -0.007 0.000 0.965 149 S CB -0.390 62.802 63.200 -0.014 0.000 0.773 149 S HN 0.238 nan 8.310 nan 0.000 0.504 150 L N 0.699 121.915 121.223 -0.011 0.000 2.313 150 L HA 0.255 4.588 4.340 -0.012 0.000 0.214 150 L C 2.127 178.991 176.870 -0.010 0.000 1.119 150 L CA 0.831 55.664 54.840 -0.011 0.000 0.809 150 L CB -0.157 41.895 42.059 -0.012 0.000 0.933 150 L HN 0.274 nan 8.230 nan 0.000 0.449 151 V N -3.404 116.505 119.914 -0.008 0.000 3.307 151 V HA 0.258 4.371 4.120 -0.012 0.000 0.244 151 V C 0.771 176.862 176.094 -0.004 0.000 1.196 151 V CA 0.563 62.859 62.300 -0.007 0.000 1.132 151 V CB 0.818 32.636 31.823 -0.008 0.000 0.875 151 V HN 0.313 nan 8.190 nan 0.000 0.468 152 S N -1.155 114.545 115.700 -0.001 0.000 2.656 152 S HA 0.382 4.845 4.470 -0.012 0.000 0.273 152 S C -0.795 173.808 174.600 0.005 0.000 1.168 152 S CA -0.399 57.802 58.200 0.003 0.000 0.817 152 S CB 1.957 65.161 63.200 0.008 0.000 1.146 152 S HN 0.195 nan 8.310 nan 0.000 0.475 153 D N 1.214 121.618 120.400 0.007 0.000 2.349 153 D HA 0.229 4.862 4.640 -0.012 0.000 0.214 153 D C 0.130 176.446 176.300 0.027 0.000 1.063 153 D CA 0.502 54.506 54.000 0.007 0.000 0.847 153 D CB 0.544 41.344 40.800 0.001 0.000 0.933 153 D HN 0.474 nan 8.370 nan 0.000 0.513 154 S N -0.184 115.535 115.700 0.033 0.000 2.549 154 S HA 0.640 5.102 4.470 -0.012 0.000 0.280 154 S C -0.684 173.955 174.600 0.064 0.000 1.109 154 S CA -0.947 57.283 58.200 0.050 0.000 0.905 154 S CB 2.441 65.657 63.200 0.027 0.000 1.081 154 S HN 0.069 nan 8.310 nan 0.000 0.477 155 I N 1.328 121.964 120.570 0.111 0.000 2.498 155 I HA 0.523 4.686 4.170 -0.012 0.000 0.290 155 I C -1.242 175.013 176.117 0.230 0.000 1.032 155 I CA -0.887 60.512 61.300 0.164 0.000 1.073 155 I CB 1.694 39.837 38.000 0.239 0.000 1.251 155 I HN 0.750 nan 8.210 nan 0.000 0.426 156 K N 6.981 127.494 120.400 0.187 0.000 2.183 156 K HA 0.433 4.745 4.320 -0.012 0.000 0.274 156 K C -1.441 175.361 176.600 0.336 0.000 1.009 156 K CA -0.396 56.012 56.287 0.202 0.000 0.888 156 K CB 1.258 33.810 32.500 0.087 0.000 1.078 156 K HN 0.282 nan 8.250 nan 0.000 0.459 157 F N 2.916 122.875 119.950 0.016 0.000 2.415 157 F HA 0.396 4.915 4.527 -0.013 0.000 0.348 157 F C -0.177 175.739 175.800 0.193 0.000 1.119 157 F CA -1.167 56.834 58.000 0.000 0.000 1.069 157 F CB 0.784 39.672 39.000 -0.187 0.000 1.124 157 F HN 0.244 nan 8.300 nan 0.000 0.472 158 I N 3.138 123.856 120.570 0.246 0.000 2.466 158 I HA 0.638 4.800 4.170 -0.012 0.000 0.289 158 I C -0.498 175.864 176.117 0.409 0.000 1.026 158 I CA -0.714 60.766 61.300 0.301 0.000 1.078 158 I CB 1.821 39.888 38.000 0.112 0.000 1.249 158 I HN 0.599 nan 8.210 nan 0.000 0.429 159 A N 6.741 129.852 122.820 0.485 0.000 2.335 159 A HA 0.942 5.255 4.320 -0.012 0.000 0.304 159 A C -0.267 177.439 177.584 0.203 0.000 1.118 159 A CA -0.606 51.689 52.037 0.431 0.000 0.757 159 A CB 1.026 20.303 19.000 0.461 0.000 1.188 159 A HN 0.714 nan 8.150 nan 0.000 0.460 160 R N 0.541 121.139 120.500 0.163 0.000 3.018 160 R HA 0.445 4.778 4.340 -0.012 0.000 0.243 160 R C -0.433 175.914 176.300 0.078 0.000 1.315 160 R CA -0.963 55.194 56.100 0.095 0.000 1.039 160 R CB 1.090 31.437 30.300 0.079 0.000 1.315 160 R HN 0.839 nan 8.270 nan 0.000 0.492 161 E N 2.049 122.280 120.200 0.052 0.000 2.493 161 E HA -0.123 4.219 4.350 -0.012 0.000 0.255 161 E C -0.542 176.087 176.600 0.048 0.000 0.999 161 E CA 0.402 56.827 56.400 0.041 0.000 0.934 161 E CB 0.028 29.746 29.700 0.029 0.000 0.940 161 E HN 0.647 nan 8.360 nan 0.000 0.473 162 N N 3.024 121.753 118.700 0.047 0.000 2.701 162 N HA -0.324 4.409 4.740 -0.012 0.000 0.250 162 N C -1.015 174.536 175.510 0.068 0.000 1.046 162 N CA 1.521 54.601 53.050 0.050 0.000 0.733 162 N CB -0.898 37.609 38.487 0.034 0.000 0.973 162 N HN 0.624 nan 8.380 nan 0.000 0.541 163 E N -0.714 119.545 120.200 0.100 0.000 2.311 163 E HA 0.452 4.794 4.350 -0.012 0.000 0.281 163 E C -1.898 174.833 176.600 0.218 0.000 0.905 163 E CA -0.902 55.571 56.400 0.121 0.000 0.778 163 E CB 0.725 30.473 29.700 0.079 0.000 1.240 163 E HN 0.166 nan 8.360 nan 0.000 0.410 164 F N 6.069 126.031 119.950 0.019 0.000 2.493 164 F HA 0.623 5.142 4.527 -0.013 0.000 0.329 164 F C -1.543 174.239 175.800 -0.031 0.000 1.126 164 F CA -0.783 57.227 58.000 0.017 0.000 0.937 164 F CB 0.850 39.853 39.000 0.005 0.000 1.146 164 F HN 0.388 nan 8.300 nan 0.000 0.442 165 I N 6.640 126.869 120.570 -0.567 0.000 2.647 165 I HA 0.460 4.623 4.170 -0.012 0.000 0.295 165 I C -0.985 174.659 176.117 -0.789 0.000 1.078 165 I CA -0.767 60.191 61.300 -0.570 0.000 1.048 165 I CB 2.363 40.228 38.000 -0.225 0.000 1.239 165 I HN 0.499 nan 8.210 nan 0.000 0.421 166 M N 5.678 124.879 119.600 -0.665 0.000 2.190 166 M HA 0.493 4.966 4.480 -0.012 0.000 0.312 166 M C -1.016 175.128 176.300 -0.260 0.000 0.990 166 M CA -0.534 54.430 55.300 -0.560 0.000 0.927 166 M CB 2.059 34.255 32.600 -0.674 0.000 1.571 166 M HN 0.414 nan 8.290 nan 0.000 0.427 167 K N 1.812 122.132 120.400 -0.133 0.000 2.385 167 K HA 0.909 5.222 4.320 -0.012 0.000 0.248 167 K C -1.243 175.347 176.600 -0.017 0.000 0.955 167 K CA -0.884 55.363 56.287 -0.067 0.000 0.816 167 K CB 2.778 35.250 32.500 -0.047 0.000 1.250 167 K HN 0.728 nan 8.250 nan 0.000 0.434 168 A N 2.228 125.038 122.820 -0.016 0.000 2.408 168 A HA 0.432 4.744 4.320 -0.012 0.000 0.295 168 A C -1.378 176.203 177.584 -0.004 0.000 1.040 168 A CA -0.851 51.187 52.037 0.002 0.000 0.707 168 A CB 1.096 20.098 19.000 0.003 0.000 1.235 168 A HN 0.591 nan 8.150 nan 0.000 0.418 169 E N 1.819 122.019 120.200 0.001 0.000 2.187 169 E HA 0.631 4.973 4.350 -0.012 0.000 0.268 169 E C 0.155 176.755 176.600 -0.001 0.000 0.896 169 E CA -0.442 55.957 56.400 -0.002 0.000 0.766 169 E CB 2.042 31.741 29.700 -0.002 0.000 1.142 169 E HN 0.761 nan 8.360 nan 0.000 0.408 170 G N 1.664 110.462 108.800 -0.003 0.000 3.209 170 G HA2 0.285 4.238 3.960 -0.012 0.000 0.236 170 G HA3 0.285 4.238 3.960 -0.012 0.000 0.236 170 G C 0.513 175.411 174.900 -0.003 0.000 1.329 170 G CA -0.516 44.583 45.100 -0.003 0.000 1.015 170 G HN 0.324 nan 8.290 nan 0.000 0.571 171 E N -0.351 119.847 120.200 -0.004 0.000 2.048 171 E HA -0.161 4.182 4.350 -0.012 0.000 0.202 171 E C 1.812 178.410 176.600 -0.004 0.000 1.021 171 E CA 2.869 59.267 56.400 -0.004 0.000 0.825 171 E CB -0.754 28.944 29.700 -0.004 0.000 0.756 171 E HN 0.544 nan 8.360 nan 0.000 0.454 172 T N -4.479 110.072 114.554 -0.005 0.000 3.080 172 T HA 0.221 4.563 4.350 -0.012 0.000 0.280 172 T C 0.466 175.163 174.700 -0.006 0.000 0.926 172 T CA -0.570 61.527 62.100 -0.005 0.000 0.883 172 T CB 0.149 69.014 68.868 -0.005 0.000 1.194 172 T HN 0.054 nan 8.240 nan 0.000 0.541 173 Q N 0.763 120.559 119.800 -0.007 0.000 2.195 173 Q HA 0.723 5.055 4.340 -0.012 0.000 0.250 173 Q C -0.835 175.160 176.000 -0.009 0.000 0.988 173 Q CA -0.830 54.968 55.803 -0.008 0.000 0.911 173 Q CB 1.860 30.593 28.738 -0.009 0.000 1.258 173 Q HN 0.497 nan 8.270 nan 0.000 0.475 174 E N 0.012 120.204 120.200 -0.012 0.000 2.375 174 E HA 0.475 4.817 4.350 -0.012 0.000 0.280 174 E C -1.954 174.634 176.600 -0.019 0.000 0.972 174 E CA -0.522 55.870 56.400 -0.014 0.000 0.782 174 E CB 2.030 31.722 29.700 -0.014 0.000 1.229 174 E HN 0.338 nan 8.360 nan 0.000 0.439 175 V N 2.106 122.006 119.914 -0.024 0.000 2.841 175 V HA 0.581 4.693 4.120 -0.012 0.000 0.310 175 V C -0.793 175.273 176.094 -0.047 0.000 1.090 175 V CA -0.785 61.496 62.300 -0.033 0.000 0.930 175 V CB 1.831 33.634 31.823 -0.032 0.000 1.014 175 V HN 0.748 nan 8.190 nan 0.000 0.425 176 E N 2.694 122.860 120.200 -0.057 0.000 2.290 176 E HA 0.689 5.032 4.350 -0.012 0.000 0.274 176 E C -2.129 174.415 176.600 -0.093 0.000 0.889 176 E CA -0.712 55.641 56.400 -0.078 0.000 0.760 176 E CB 2.207 31.868 29.700 -0.064 0.000 1.206 176 E HN 0.617 nan 8.360 nan 0.000 0.419 177 I N 3.834 124.321 120.570 -0.138 0.000 2.448 177 I HA 0.331 4.494 4.170 -0.012 0.000 0.281 177 I C -0.256 175.751 176.117 -0.183 0.000 1.027 177 I CA -0.401 60.812 61.300 -0.145 0.000 1.111 177 I CB 1.572 39.473 38.000 -0.164 0.000 1.236 177 I HN 0.293 nan 8.210 nan 0.000 0.452 178 K N 6.110 126.438 120.400 -0.119 0.000 2.110 178 K HA 0.854 5.167 4.320 -0.012 0.000 0.263 178 K C -1.349 175.217 176.600 -0.056 0.000 0.975 178 K CA -0.577 55.649 56.287 -0.101 0.000 0.895 178 K CB 1.227 33.691 32.500 -0.059 0.000 1.060 178 K HN 0.524 nan 8.250 nan 0.000 0.448 179 L N 2.252 123.467 121.223 -0.014 0.000 2.493 179 L HA 0.407 4.739 4.340 -0.012 0.000 0.265 179 L C -0.634 176.281 176.870 0.075 0.000 0.954 179 L CA -0.671 54.198 54.840 0.049 0.000 0.844 179 L CB 2.416 44.547 42.059 0.121 0.000 1.302 179 L HN 0.837 nan 8.230 nan 0.000 0.405 180 T N -1.635 112.952 114.554 0.054 0.000 2.907 180 T HA 0.509 4.851 4.350 -0.012 0.000 0.290 180 T C 1.008 175.733 174.700 0.041 0.000 1.066 180 T CA -0.895 61.235 62.100 0.049 0.000 1.012 180 T CB 1.414 70.301 68.868 0.031 0.000 1.184 180 T HN 0.411 nan 8.240 nan 0.000 0.522 181 L N 0.076 121.320 121.223 0.035 0.000 2.187 181 L HA -0.075 4.258 4.340 -0.012 0.000 0.213 181 L C 2.827 179.708 176.870 0.019 0.000 1.100 181 L CA 1.550 56.405 54.840 0.025 0.000 0.765 181 L CB -0.469 41.602 42.059 0.020 0.000 0.904 181 L HN 0.854 nan 8.230 nan 0.000 0.437 182 E N -0.241 119.970 120.200 0.017 0.000 2.268 182 E HA -0.116 4.226 4.350 -0.012 0.000 0.195 182 E C 0.230 176.838 176.600 0.012 0.000 0.995 182 E CA 0.141 56.549 56.400 0.012 0.000 0.836 182 E CB 0.282 29.989 29.700 0.011 0.000 0.763 182 E HN 0.404 nan 8.360 nan 0.000 0.491 183 D N 0.586 120.996 120.400 0.016 0.000 2.372 183 D HA -0.054 4.579 4.640 -0.012 0.000 0.243 183 D C 1.014 177.322 176.300 0.014 0.000 1.121 183 D CA 0.209 54.218 54.000 0.015 0.000 0.898 183 D CB 1.196 42.008 40.800 0.021 0.000 1.202 183 D HN 0.322 nan 8.370 nan 0.000 0.428 184 E N 1.021 121.227 120.200 0.010 0.000 2.274 184 E HA -0.072 4.271 4.350 -0.012 0.000 0.194 184 E C 1.629 178.234 176.600 0.010 0.000 0.996 184 E CA 0.496 56.900 56.400 0.007 0.000 0.840 184 E CB -0.113 29.589 29.700 0.003 0.000 0.772 184 E HN 0.499 nan 8.360 nan 0.000 0.491 185 G N 1.409 110.218 108.800 0.014 0.000 2.484 185 G HA2 -0.063 3.890 3.960 -0.012 0.000 0.218 185 G HA3 -0.063 3.890 3.960 -0.012 0.000 0.218 185 G C 0.537 175.453 174.900 0.028 0.000 1.130 185 G CA -0.020 45.092 45.100 0.019 0.000 0.784 185 G HN 0.195 nan 8.290 nan 0.000 0.543 186 L N 1.212 122.455 121.223 0.032 0.000 2.262 186 L HA 0.518 4.851 4.340 -0.012 0.000 0.288 186 L C 0.838 177.716 176.870 0.012 0.000 1.035 186 L CA -0.373 54.485 54.840 0.030 0.000 0.820 186 L CB 1.211 43.302 42.059 0.054 0.000 1.204 186 L HN -0.000 nan 8.230 nan 0.000 0.424 187 L N 2.698 123.921 121.223 0.000 0.000 2.298 187 L HA 0.322 4.655 4.340 -0.012 0.000 0.209 187 L C -0.030 176.837 176.870 -0.006 0.000 1.084 187 L CA 0.360 55.199 54.840 -0.002 0.000 0.816 187 L CB 0.076 42.133 42.059 -0.003 0.000 0.967 187 L HN 0.633 nan 8.230 nan 0.000 0.460 188 D N -1.193 119.198 120.400 -0.015 0.000 2.663 188 D HA 0.471 5.103 4.640 -0.012 0.000 0.233 188 D C -1.594 174.688 176.300 -0.029 0.000 1.240 188 D CA -0.399 53.591 54.000 -0.015 0.000 0.774 188 D CB 2.492 43.284 40.800 -0.014 0.000 1.443 188 D HN -0.081 nan 8.370 nan 0.000 0.441 189 I N 1.208 121.768 120.570 -0.018 0.000 2.649 189 I HA 0.350 4.513 4.170 -0.012 0.000 0.289 189 I C -1.675 174.438 176.117 -0.006 0.000 1.222 189 I CA -0.328 60.959 61.300 -0.020 0.000 1.046 189 I CB 1.492 39.493 38.000 0.002 0.000 1.272 189 I HN 0.315 nan 8.210 nan 0.000 0.425 190 E N 7.026 127.219 120.200 -0.011 0.000 2.325 190 E HA 0.457 4.800 4.350 -0.012 0.000 0.248 190 E C -1.467 175.128 176.600 -0.008 0.000 0.912 190 E CA -0.600 55.798 56.400 -0.004 0.000 0.782 190 E CB 2.515 32.213 29.700 -0.003 0.000 1.264 190 E HN 0.282 nan 8.360 nan 0.000 0.417 191 V N 3.159 123.072 119.914 -0.002 0.000 2.495 191 V HA 0.114 4.227 4.120 -0.012 0.000 0.298 191 V C 0.626 176.716 176.094 -0.006 0.000 1.031 191 V CA -0.755 61.538 62.300 -0.010 0.000 0.871 191 V CB 1.792 33.619 31.823 0.006 0.000 0.988 191 V HN 0.624 nan 8.190 nan 0.000 0.432 192 Q N 2.463 122.255 119.800 -0.013 0.000 2.302 192 Q HA 0.131 4.463 4.340 -0.012 0.000 0.202 192 Q C 0.456 176.453 176.000 -0.005 0.000 0.936 192 Q CA 0.713 56.513 55.803 -0.006 0.000 0.886 192 Q CB 0.497 29.232 28.738 -0.005 0.000 0.986 192 Q HN 1.004 nan 8.270 nan 0.000 0.487 193 E N -0.828 119.365 120.200 -0.011 0.000 2.396 193 E HA 0.257 4.600 4.350 -0.012 0.000 0.280 193 E C -1.290 175.307 176.600 -0.005 0.000 1.065 193 E CA -0.649 55.748 56.400 -0.004 0.000 0.831 193 E CB 0.915 30.612 29.700 -0.005 0.000 1.272 193 E HN -0.043 nan 8.360 nan 0.000 0.443 194 E N 1.160 121.368 120.200 0.013 0.000 2.694 194 E HA 0.013 4.355 4.350 -0.012 0.000 0.250 194 E C -0.943 175.669 176.600 0.021 0.000 0.963 194 E CA 0.856 57.274 56.400 0.030 0.000 0.949 194 E CB 0.488 30.212 29.700 0.039 0.000 0.911 194 E HN 0.414 nan 8.360 nan 0.000 0.500 195 T N 5.327 119.895 114.554 0.023 0.000 2.824 195 T HA 0.486 4.828 4.350 -0.012 0.000 0.282 195 T C -0.871 173.939 174.700 0.183 0.000 0.993 195 T CA -0.787 61.305 62.100 -0.013 0.000 0.967 195 T CB 1.281 69.961 68.868 -0.312 0.000 0.960 195 T HN 0.360 nan 8.240 nan 0.000 0.441 196 K N 1.525 122.062 120.400 0.229 0.000 2.527 196 K HA 0.784 5.097 4.320 -0.012 0.000 0.260 196 K C -1.129 175.640 176.600 0.283 0.000 0.937 196 K CA -0.855 55.629 56.287 0.329 0.000 0.826 196 K CB 2.268 34.879 32.500 0.184 0.000 1.359 196 K HN 0.794 nan 8.250 nan 0.000 0.434 197 S N -0.253 115.606 115.700 0.265 0.000 2.627 197 S HA 0.806 5.269 4.470 -0.012 0.000 0.268 197 S C -1.690 172.784 174.600 -0.210 0.000 1.130 197 S CA -1.165 57.034 58.200 -0.001 0.000 0.819 197 S CB 1.423 64.619 63.200 -0.007 0.000 1.100 197 S HN 0.682 nan 8.310 nan 0.000 0.465 198 A N 0.519 123.051 122.820 -0.480 0.000 2.374 198 A HA 0.914 5.226 4.320 -0.012 0.000 0.317 198 A C -1.737 175.364 177.584 -0.805 0.000 1.094 198 A CA -0.761 51.016 52.037 -0.432 0.000 0.765 198 A CB 0.855 19.755 19.000 -0.167 0.000 1.268 198 A HN 0.813 nan 8.150 nan 0.000 0.438 199 Y N -0.197 120.048 120.300 -0.092 0.000 2.581 199 Y HA 0.574 5.116 4.550 -0.012 0.000 0.345 199 Y C 0.942 176.842 175.900 -0.000 0.000 1.036 199 Y CA -0.573 57.468 58.100 -0.099 0.000 1.042 199 Y CB 1.954 40.262 38.460 -0.253 0.000 1.289 199 Y HN 0.866 nan 8.280 nan 0.000 0.471 200 G N 0.430 109.377 108.800 0.244 0.000 2.361 200 G HA2 0.331 4.284 3.960 -0.012 0.000 0.260 200 G HA3 0.331 4.284 3.960 -0.012 0.000 0.260 200 G C 0.567 175.580 174.900 0.189 0.000 1.261 200 G CA -0.389 44.859 45.100 0.247 0.000 0.897 200 G HN 0.593 nan 8.290 nan 0.000 0.499 201 V N 2.714 122.683 119.914 0.091 0.000 2.427 201 V HA -0.222 3.890 4.120 -0.012 0.000 0.248 201 V C 3.106 179.193 176.094 -0.010 0.000 1.051 201 V CA 2.395 64.725 62.300 0.050 0.000 1.048 201 V CB -0.568 31.271 31.823 0.027 0.000 0.666 201 V HN 0.907 nan 8.190 nan 0.000 0.456 202 S N -0.288 115.356 115.700 -0.094 0.000 2.370 202 S HA -0.280 4.182 4.470 -0.012 0.000 0.226 202 S C 1.937 176.396 174.600 -0.234 0.000 1.033 202 S CA 1.858 59.932 58.200 -0.211 0.000 1.011 202 S CB -0.868 62.121 63.200 -0.352 0.000 0.852 202 S HN 0.623 nan 8.310 nan 0.000 0.457 203 Y N 1.699 121.976 120.300 -0.037 0.000 2.163 203 Y HA 0.120 4.663 4.550 -0.013 0.000 0.288 203 Y C 2.512 178.339 175.900 -0.122 0.000 1.136 203 Y CA 0.993 59.051 58.100 -0.070 0.000 1.147 203 Y CB -0.480 37.945 38.460 -0.058 0.000 0.987 203 Y HN 0.168 nan 8.280 nan 0.000 0.509 204 L N -0.880 120.374 121.223 0.052 0.000 2.127 204 L HA -0.267 4.065 4.340 -0.012 0.000 0.211 204 L C 2.425 179.257 176.870 -0.064 0.000 1.089 204 L CA 1.193 56.008 54.840 -0.042 0.000 0.757 204 L CB -0.557 41.508 42.059 0.010 0.000 0.899 204 L HN 0.179 nan 8.230 nan 0.000 0.434 205 S N -0.318 115.355 115.700 -0.045 0.000 2.359 205 S HA -0.202 4.261 4.470 -0.012 0.000 0.224 205 S C 1.548 176.111 174.600 -0.062 0.000 1.035 205 S CA 1.533 59.703 58.200 -0.050 0.000 1.018 205 S CB -0.281 62.889 63.200 -0.050 0.000 0.876 205 S HN 0.467 nan 8.310 nan 0.000 0.448 206 D N 1.061 121.420 120.400 -0.068 0.000 2.144 206 D HA -0.021 4.612 4.640 -0.012 0.000 0.200 206 D C 1.862 178.103 176.300 -0.097 0.000 0.978 206 D CA 0.939 54.906 54.000 -0.055 0.000 0.833 206 D CB -0.271 40.511 40.800 -0.030 0.000 0.961 206 D HN 0.377 nan 8.370 nan 0.000 0.470 207 M N 0.379 119.843 119.600 -0.227 0.000 2.132 207 M HA -0.111 4.361 4.480 -0.012 0.000 0.263 207 M C 2.031 178.189 176.300 -0.235 0.000 1.065 207 M CA 0.916 55.905 55.300 -0.518 0.000 1.122 207 M CB 0.019 32.142 32.600 -0.796 0.000 1.365 207 M HN -0.048 nan 8.290 nan 0.000 0.411 208 V N -2.066 117.764 119.914 -0.141 0.000 3.620 208 V HA 0.117 4.229 4.120 -0.012 0.000 0.286 208 V C 0.429 176.486 176.094 -0.062 0.000 1.288 208 V CA -0.014 62.231 62.300 -0.092 0.000 1.178 208 V CB -1.234 30.543 31.823 -0.076 0.000 0.986 208 V HN 0.104 nan 8.190 nan 0.000 0.431 209 K N 1.543 121.927 120.400 -0.027 0.000 2.322 209 K HA 0.533 4.846 4.320 -0.012 0.000 0.283 209 K C 1.304 177.919 176.600 0.026 0.000 1.042 209 K CA 1.093 57.379 56.287 -0.002 0.000 0.958 209 K CB 0.470 32.977 32.500 0.011 0.000 0.984 209 K HN 0.559 nan 8.250 nan 0.000 0.473 210 G N 2.897 111.701 108.800 0.006 0.000 2.267 210 G HA2 -0.304 3.649 3.960 -0.012 0.000 0.257 210 G HA3 -0.304 3.649 3.960 -0.012 0.000 0.257 210 G C -0.133 174.754 174.900 -0.023 0.000 0.998 210 G CA 0.224 45.335 45.100 0.018 0.000 0.620 210 G HN 0.588 nan 8.290 nan 0.000 0.529 211 L N 2.641 123.803 121.223 -0.101 0.000 2.578 211 L HA 0.552 4.885 4.340 -0.012 0.000 0.279 211 L C 1.326 178.094 176.870 -0.171 0.000 1.227 211 L CA 0.748 55.420 54.840 -0.279 0.000 0.900 211 L CB 0.131 41.975 42.059 -0.357 0.000 1.144 211 L HN 0.590 nan 8.230 nan 0.000 0.496 212 G N 3.989 112.691 108.800 -0.163 0.000 2.684 212 G HA2 0.089 4.042 3.960 -0.012 0.000 0.255 212 G HA3 0.089 4.042 3.960 -0.012 0.000 0.255 212 G C 0.498 175.352 174.900 -0.076 0.000 1.219 212 G CA 0.049 45.102 45.100 -0.078 0.000 0.901 212 G HN 0.903 nan 8.290 nan 0.000 0.548 213 K N -0.626 119.749 120.400 -0.042 0.000 2.128 213 K HA 0.169 4.482 4.320 -0.012 0.000 0.202 213 K C 2.119 178.704 176.600 -0.026 0.000 1.050 213 K CA 0.934 57.200 56.287 -0.034 0.000 0.966 213 K CB -0.013 32.474 32.500 -0.021 0.000 0.759 213 K HN 0.383 nan 8.250 nan 0.000 0.454 214 A N 2.079 124.890 122.820 -0.016 0.000 2.308 214 A HA 0.054 4.366 4.320 -0.012 0.000 0.217 214 A C -0.460 177.123 177.584 -0.000 0.000 1.216 214 A CA -0.061 51.971 52.037 -0.007 0.000 0.864 214 A CB -0.243 18.756 19.000 -0.002 0.000 0.902 214 A HN 0.523 nan 8.150 nan 0.000 0.499 215 D N 0.641 121.038 120.400 -0.005 0.000 2.345 215 D HA 0.347 4.980 4.640 -0.012 0.000 0.247 215 D C -0.556 175.759 176.300 0.026 0.000 1.108 215 D CA -0.243 53.770 54.000 0.022 0.000 0.894 215 D CB 0.426 41.245 40.800 0.033 0.000 1.203 215 D HN 0.188 nan 8.370 nan 0.000 0.430 216 E N 0.433 120.671 120.200 0.064 0.000 2.289 216 E HA 0.429 4.771 4.350 -0.012 0.000 0.278 216 E C -0.632 176.040 176.600 0.121 0.000 1.032 216 E CA -0.684 55.756 56.400 0.067 0.000 0.854 216 E CB 1.375 31.108 29.700 0.056 0.000 1.046 216 E HN 0.246 nan 8.360 nan 0.000 0.409 217 V N 3.386 123.350 119.914 0.084 0.000 2.417 217 V HA 0.324 4.437 4.120 -0.012 0.000 0.291 217 V C -0.081 176.058 176.094 0.075 0.000 1.024 217 V CA -0.805 61.568 62.300 0.121 0.000 0.861 217 V CB 1.948 33.818 31.823 0.079 0.000 0.985 217 V HN 0.679 nan 8.190 nan 0.000 0.436 218 T N 6.488 121.096 114.554 0.090 0.000 2.767 218 T HA 0.681 5.024 4.350 -0.012 0.000 0.284 218 T C -0.285 174.412 174.700 -0.005 0.000 0.973 218 T CA -0.037 62.081 62.100 0.028 0.000 0.996 218 T CB 0.652 69.546 68.868 0.042 0.000 0.927 218 T HN 0.399 nan 8.240 nan 0.000 0.456 219 I N 3.311 123.851 120.570 -0.050 0.000 2.465 219 I HA 0.475 4.638 4.170 -0.012 0.000 0.291 219 I C -0.045 176.032 176.117 -0.068 0.000 1.014 219 I CA -0.820 60.444 61.300 -0.061 0.000 1.093 219 I CB 1.831 39.808 38.000 -0.038 0.000 1.267 219 I HN 0.301 nan 8.210 nan 0.000 0.431 220 K N 6.792 127.076 120.400 -0.193 0.000 2.427 220 K HA 0.750 5.062 4.320 -0.012 0.000 0.252 220 K C -1.218 175.169 176.600 -0.354 0.000 0.931 220 K CA -0.588 55.468 56.287 -0.385 0.000 0.793 220 K CB 2.646 34.611 32.500 -0.891 0.000 1.211 220 K HN 0.554 nan 8.250 nan 0.000 0.426 221 F N -1.635 118.149 119.950 -0.276 0.000 2.985 221 F HA 0.803 5.322 4.527 -0.012 0.000 0.322 221 F C -0.623 175.405 175.800 0.380 0.000 1.187 221 F CA -1.068 57.015 58.000 0.139 0.000 0.910 221 F CB 1.212 40.312 39.000 0.167 0.000 1.411 221 F HN 0.558 nan 8.300 nan 0.000 0.492 222 G N -0.078 108.898 108.800 0.294 0.000 2.687 222 G HA2 0.333 4.285 3.960 -0.012 0.000 0.291 222 G HA3 0.333 4.285 3.960 -0.012 0.000 0.291 222 G C -2.075 172.910 174.900 0.142 0.000 1.420 222 G CA -1.297 43.848 45.100 0.075 0.000 0.796 222 G HN 0.661 nan 8.290 nan 0.000 0.485 223 N N 1.924 120.663 118.700 0.066 0.000 2.440 223 N HA 0.100 4.832 4.740 -0.012 0.000 0.265 223 N C -0.017 175.542 175.510 0.082 0.000 1.239 223 N CA 0.348 53.448 53.050 0.083 0.000 0.909 223 N CB 0.660 39.172 38.487 0.042 0.000 1.066 223 N HN 0.589 nan 8.380 nan 0.000 0.474 224 E N -0.720 119.526 120.200 0.076 0.000 2.403 224 E HA -0.247 4.096 4.350 -0.012 0.000 0.241 224 E C 0.083 176.713 176.600 0.050 0.000 1.201 224 E CA 0.763 57.177 56.400 0.023 0.000 0.721 224 E CB -1.420 28.283 29.700 0.006 0.000 1.245 224 E HN 0.715 nan 8.360 nan 0.000 0.392 225 M N -2.687 116.992 119.600 0.131 0.000 2.755 225 M HA 0.705 5.177 4.480 -0.012 0.000 0.298 225 M C -2.673 173.810 176.300 0.305 0.000 1.251 225 M CA -2.260 53.138 55.300 0.162 0.000 0.817 225 M CB 2.620 35.298 32.600 0.130 0.000 1.760 225 M HN -0.358 nan 8.290 nan 0.000 0.473 226 P HA 0.073 nan 4.420 nan 0.000 0.271 226 P C -1.275 176.273 177.300 0.413 0.000 1.233 226 P CA -0.046 63.261 63.100 0.344 0.000 0.789 226 P CB 0.592 32.416 31.700 0.206 0.000 0.951 227 M N 1.327 120.986 119.600 0.098 0.000 2.436 227 M HA 0.268 4.740 4.480 -0.012 0.000 0.331 227 M C -0.594 175.636 176.300 -0.116 0.000 1.135 227 M CA -0.677 54.537 55.300 -0.144 0.000 0.987 227 M CB 1.773 33.841 32.600 -0.885 0.000 1.687 227 M HN 0.333 nan 8.290 nan 0.000 0.445 228 Q N 4.705 124.387 119.800 -0.195 0.000 2.322 228 Q HA 0.542 4.875 4.340 -0.012 0.000 0.265 228 Q C -1.785 174.136 176.000 -0.133 0.000 0.985 228 Q CA -0.473 55.247 55.803 -0.139 0.000 0.849 228 Q CB 2.078 30.687 28.738 -0.216 0.000 1.274 228 Q HN 0.905 nan 8.270 nan 0.000 0.449 229 M N 4.146 123.736 119.600 -0.017 0.000 2.326 229 M HA 0.415 4.888 4.480 -0.012 0.000 0.306 229 M C -1.811 174.552 176.300 0.106 0.000 1.054 229 M CA -0.252 55.083 55.300 0.057 0.000 0.922 229 M CB 1.675 34.335 32.600 0.100 0.000 1.632 229 M HN 0.739 nan 8.290 nan 0.000 0.436 230 E N 4.165 124.412 120.200 0.078 0.000 2.366 230 E HA 0.628 4.970 4.350 -0.012 0.000 0.278 230 E C -2.121 174.535 176.600 0.092 0.000 0.923 230 E CA -0.722 55.655 56.400 -0.037 0.000 0.761 230 E CB 2.019 31.636 29.700 -0.138 0.000 1.231 230 E HN 0.697 nan 8.360 nan 0.000 0.443 231 Y N -0.533 119.710 120.300 -0.096 0.000 2.670 231 Y HA 0.620 5.162 4.550 -0.013 0.000 0.334 231 Y C -1.862 173.933 175.900 -0.176 0.000 1.185 231 Y CA -1.431 56.668 58.100 -0.001 0.000 1.053 231 Y CB 0.859 39.358 38.460 0.065 0.000 1.298 231 Y HN 0.489 nan 8.280 nan 0.000 0.459 232 Y N 1.502 121.916 120.300 0.191 0.000 2.496 232 Y HA 0.671 5.213 4.550 -0.013 0.000 0.331 232 Y C -0.386 175.602 175.900 0.147 0.000 1.140 232 Y CA -1.353 56.793 58.100 0.076 0.000 1.166 232 Y CB 1.534 40.021 38.460 0.045 0.000 1.249 232 Y HN 0.394 nan 8.280 nan 0.000 0.479 233 I N 3.161 123.841 120.570 0.183 0.000 2.406 233 I HA 0.331 4.494 4.170 -0.012 0.000 0.290 233 I C 0.049 176.253 176.117 0.145 0.000 0.999 233 I CA -1.119 60.274 61.300 0.154 0.000 1.124 233 I CB 1.477 39.518 38.000 0.068 0.000 1.289 233 I HN 0.654 nan 8.210 nan 0.000 0.441 234 R N 4.224 124.802 120.500 0.130 0.000 3.525 234 R HA -0.214 4.118 4.340 -0.012 0.000 0.276 234 R C 0.278 176.621 176.300 0.073 0.000 1.116 234 R CA 0.805 56.955 56.100 0.082 0.000 0.745 234 R CB -1.530 28.809 30.300 0.064 0.000 1.185 234 R HN 0.862 nan 8.270 nan 0.000 0.454 235 D N -1.331 119.133 120.400 0.107 0.000 2.601 235 D HA -0.253 4.380 4.640 -0.012 0.000 0.180 235 D C 1.009 177.351 176.300 0.069 0.000 1.213 235 D CA 2.228 56.264 54.000 0.059 0.000 1.112 235 D CB -0.320 40.472 40.800 -0.013 0.000 1.132 235 D HN 0.543 nan 8.370 nan 0.000 0.418 236 E N 0.292 120.566 120.200 0.124 0.000 2.256 236 E HA 0.170 4.513 4.350 -0.012 0.000 0.198 236 E C 1.514 178.246 176.600 0.219 0.000 0.908 236 E CA 0.679 57.162 56.400 0.138 0.000 0.915 236 E CB -0.108 29.619 29.700 0.046 0.000 0.890 236 E HN 0.283 nan 8.360 nan 0.000 0.484 237 G N 1.781 110.666 108.800 0.141 0.000 2.432 237 G HA2 0.137 4.089 3.960 -0.012 0.000 0.239 237 G HA3 0.137 4.089 3.960 -0.012 0.000 0.239 237 G C -0.052 174.807 174.900 -0.068 0.000 1.291 237 G CA -0.197 44.927 45.100 0.040 0.000 0.863 237 G HN -0.111 nan 8.290 nan 0.000 0.560 238 R N 1.729 122.089 120.500 -0.233 0.000 2.437 238 R HA 0.410 4.742 4.340 -0.012 0.000 0.310 238 R C -1.674 174.321 176.300 -0.509 0.000 0.955 238 R CA -0.889 54.881 56.100 -0.551 0.000 0.851 238 R CB 1.635 31.648 30.300 -0.478 0.000 1.161 238 R HN 0.367 nan 8.270 nan 0.000 0.446 239 L N 3.517 124.326 121.223 -0.690 0.000 2.342 239 L HA 0.448 4.781 4.340 -0.012 0.000 0.276 239 L C -1.155 175.250 176.870 -0.776 0.000 0.997 239 L CA -0.008 54.378 54.840 -0.757 0.000 0.838 239 L CB 1.982 43.489 42.059 -0.921 0.000 1.224 239 L HN 0.521 nan 8.230 nan 0.000 0.416 240 T N 5.436 119.600 114.554 -0.649 0.000 2.792 240 T HA 0.609 4.952 4.350 -0.012 0.000 0.280 240 T C -0.699 173.706 174.700 -0.492 0.000 0.990 240 T CA -0.042 61.788 62.100 -0.450 0.000 0.960 240 T CB 0.588 69.291 68.868 -0.275 0.000 0.939 240 T HN 0.231 nan 8.240 nan 0.000 0.439 241 F N 1.929 121.798 119.950 -0.135 0.000 2.508 241 F HA 0.629 5.149 4.527 -0.012 0.000 0.325 241 F C -0.119 175.628 175.800 -0.089 0.000 1.090 241 F CA -1.139 56.800 58.000 -0.101 0.000 0.945 241 F CB 1.517 40.469 39.000 -0.080 0.000 1.156 241 F HN 0.195 nan 8.300 nan 0.000 0.463 242 L N 4.180 125.478 121.223 0.125 0.000 2.343 242 L HA 0.512 4.844 4.340 -0.012 0.000 0.278 242 L C -1.515 175.363 176.870 0.013 0.000 0.996 242 L CA -0.907 53.969 54.840 0.059 0.000 0.831 242 L CB 1.798 43.888 42.059 0.053 0.000 1.232 242 L HN 0.466 nan 8.230 nan 0.000 0.413 243 L N 4.512 125.703 121.223 -0.054 0.000 2.325 243 L HA 0.709 5.042 4.340 -0.012 0.000 0.281 243 L C 0.169 177.033 176.870 -0.010 0.000 1.004 243 L CA -0.085 54.686 54.840 -0.116 0.000 0.823 243 L CB 1.559 43.465 42.059 -0.255 0.000 1.236 243 L HN 0.609 nan 8.230 nan 0.000 0.415 244 A N 7.467 130.279 122.820 -0.015 0.000 2.445 244 A HA 0.544 4.856 4.320 -0.012 0.000 0.242 244 A C -2.329 175.348 177.584 0.155 0.000 1.075 244 A CA -0.808 51.261 52.037 0.054 0.000 0.777 244 A CB -0.720 18.262 19.000 -0.030 0.000 1.013 244 A HN 0.651 nan 8.150 nan 0.000 0.493 245 P HA 0.163 nan 4.420 nan 0.000 0.272 245 P C -0.517 176.728 177.300 -0.090 0.000 1.240 245 P CA -0.347 62.692 63.100 -0.101 0.000 0.791 245 P CB 0.597 32.209 31.700 -0.146 0.000 0.978 246 R N 0.825 121.228 120.500 -0.162 0.000 2.340 246 R HA 0.271 4.604 4.340 -0.012 0.000 0.300 246 R C 0.512 176.777 176.300 -0.058 0.000 1.069 246 R CA -0.568 55.494 56.100 -0.063 0.000 0.984 246 R CB 0.263 30.535 30.300 -0.046 0.000 1.003 246 R HN 0.359 nan 8.270 nan 0.000 0.459 247 V N 0.000 119.900 119.914 -0.023 0.000 2.409 247 V HA 0.000 4.113 4.120 -0.012 0.000 0.244 247 V CA 0.000 62.289 62.300 -0.019 0.000 1.235 247 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 247 V HN 0.000 nan 8.190 nan 0.000 0.556