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 3iyu_1_G DATA FIRST_RESID 52 DATA SEQUENCE NYGINLPITG SMDTAYANST QEETFLTSTL cLYYPTEAAT EINDNSWKDT DATA SEQUENCE LSQLFLTKGW PTGSVYFKEY TDIASFSVDP QLYcDYNVVL MKYDATLQLD DATA SEQUENCE MSELADLILN EWLcNPMDIT LYYYQQTDEA NKWISMGSSc TIKVcPLNTQ DATA SEQUENCE TLGIGcLTTD TATFEEVATA EKLVITDVVD GVNHKLDVTT ATcTIRNcKK DATA SEQUENCE LGPRENVAVI QVGGSDVLDI TADPTTAPQT ERMMRINWKK WWQVFYTVVD DATA SEQUENCE YVNQIIQAMS KRSRSLNSAA FYY 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 52 N HA 0.000 nan 4.740 nan 0.000 0.220 52 N C 0.000 175.600 175.510 0.149 0.000 1.280 52 N CA 0.000 53.095 53.050 0.075 0.000 0.885 52 N CB 0.000 38.510 38.487 0.038 0.000 1.341 53 Y N 0.153 120.458 120.300 0.008 0.000 4.543 53 Y HA -0.216 4.334 4.550 0.000 0.000 0.303 53 Y C -0.283 175.619 175.900 0.003 0.000 1.054 53 Y CA 1.628 59.732 58.100 0.006 0.000 1.902 53 Y CB -1.315 37.149 38.460 0.006 0.000 1.052 53 Y HN 0.356 nan 8.280 nan 0.000 0.448 54 G N -0.083 108.756 108.800 0.064 0.000 2.609 54 G HA2 0.618 4.578 3.960 0.000 0.000 0.308 54 G HA3 0.618 4.578 3.960 0.000 0.000 0.308 54 G C 0.032 174.930 174.900 -0.003 0.000 1.369 54 G CA 0.134 45.255 45.100 0.034 0.000 0.958 54 G HN 0.291 nan 8.290 nan 0.000 0.499 55 I N 0.496 121.051 120.570 -0.024 0.000 4.578 55 I HA 0.078 4.248 4.170 0.000 0.000 0.296 55 I C -0.013 176.089 176.117 -0.024 0.000 1.136 55 I CA -0.454 60.829 61.300 -0.027 0.000 1.344 55 I CB 0.329 38.302 38.000 -0.044 0.000 1.712 55 I HN 0.267 nan 8.210 nan 0.000 0.460 56 N N 4.437 123.117 118.700 -0.033 0.000 2.454 56 N HA 0.357 5.097 4.740 0.000 0.000 0.260 56 N C -0.545 174.962 175.510 -0.005 0.000 1.218 56 N CA 0.574 53.610 53.050 -0.023 0.000 0.904 56 N CB 0.657 39.125 38.487 -0.031 0.000 1.065 56 N HN 0.205 nan 8.380 nan 0.000 0.462 57 L N 0.426 121.646 121.223 -0.005 0.000 1.989 57 L HA -0.107 4.233 4.340 0.000 0.000 0.641 57 L C -2.044 174.826 176.870 0.000 0.000 1.008 57 L CA -0.891 53.949 54.840 0.001 0.000 1.343 57 L CB -1.159 40.906 42.059 0.010 0.000 2.115 57 L HN 0.487 nan 8.230 nan 0.000 1.011 58 P HA 0.195 nan 4.420 nan 0.000 0.267 58 P C 0.341 177.640 177.300 -0.002 0.000 1.201 58 P CA 0.078 63.176 63.100 -0.004 0.000 0.775 58 P CB 0.929 32.626 31.700 -0.005 0.000 0.854 59 I N 0.400 120.968 120.570 -0.003 0.000 3.021 59 I HA 0.113 4.283 4.170 0.000 0.000 0.303 59 I C 0.944 177.058 176.117 -0.005 0.000 1.044 59 I CA -0.322 60.976 61.300 -0.003 0.000 1.266 59 I CB 0.420 38.418 38.000 -0.004 0.000 1.447 59 I HN 0.286 nan 8.210 nan 0.000 0.593 60 T N 2.191 116.741 114.554 -0.007 0.000 2.806 60 T HA 0.220 4.571 4.350 0.000 0.000 0.290 60 T C 0.883 175.576 174.700 -0.011 0.000 0.966 60 T CA -0.419 61.675 62.100 -0.009 0.000 1.060 60 T CB 1.367 70.229 68.868 -0.010 0.000 0.927 60 T HN 0.872 nan 8.240 nan 0.000 0.485 61 G N 1.875 110.669 108.800 -0.010 0.000 3.141 61 G HA2 0.112 4.072 3.960 0.000 0.000 0.218 61 G HA3 0.112 4.072 3.960 0.000 0.000 0.218 61 G C 0.706 175.598 174.900 -0.014 0.000 1.170 61 G CA -0.436 44.659 45.100 -0.009 0.000 0.769 61 G HN 0.756 nan 8.290 nan 0.000 0.546 62 S N -0.261 115.428 115.700 -0.018 0.000 2.537 62 S HA 0.241 4.711 4.470 0.000 0.000 0.286 62 S C 0.395 174.974 174.600 -0.035 0.000 1.299 62 S CA -0.397 57.790 58.200 -0.021 0.000 1.067 62 S CB 1.219 64.407 63.200 -0.021 0.000 0.864 62 S HN 0.067 nan 8.310 nan 0.000 0.494 63 M N 3.207 122.788 119.600 -0.031 0.000 3.561 63 M HA 0.208 4.688 4.480 0.000 0.000 0.230 63 M C 0.876 177.141 176.300 -0.059 0.000 1.387 63 M CA -0.239 55.035 55.300 -0.044 0.000 1.570 63 M CB -0.746 31.845 32.600 -0.014 0.000 1.057 63 M HN 0.848 nan 8.290 nan 0.000 0.607 64 D N 1.117 121.467 120.400 -0.084 0.000 2.221 64 D HA -0.159 4.481 4.640 0.000 0.000 0.204 64 D C 0.433 176.664 176.300 -0.115 0.000 0.982 64 D CA 1.835 55.783 54.000 -0.086 0.000 0.857 64 D CB 0.395 41.141 40.800 -0.092 0.000 0.934 64 D HN 0.734 nan 8.370 nan 0.000 0.475 65 T N -1.766 112.670 114.554 -0.197 0.000 6.386 65 T HA -0.206 4.144 4.350 0.000 0.000 0.278 65 T C 0.321 174.783 174.700 -0.397 0.000 2.163 65 T CA 0.753 62.694 62.100 -0.265 0.000 3.541 65 T CB -1.797 67.039 68.868 -0.053 0.000 1.383 65 T HN 0.525 nan 8.240 nan 0.000 1.186 66 A N 0.152 122.763 122.820 -0.348 0.000 2.354 66 A HA 0.663 4.983 4.320 0.000 0.000 0.269 66 A C -0.516 176.809 177.584 -0.432 0.000 1.109 66 A CA -0.281 51.613 52.037 -0.238 0.000 0.800 66 A CB 0.383 19.318 19.000 -0.108 0.000 1.045 66 A HN 0.448 nan 8.150 nan 0.000 0.489 67 Y N 1.264 121.569 120.300 0.009 0.000 2.447 67 Y HA 0.461 5.011 4.550 0.000 0.000 0.325 67 Y C 0.797 176.703 175.900 0.010 0.000 0.976 67 Y CA -0.396 57.709 58.100 0.010 0.000 1.280 67 Y CB 1.310 39.776 38.460 0.011 0.000 1.104 67 Y HN 0.804 nan 8.280 nan 0.000 0.486 68 A N 4.086 126.964 122.820 0.097 0.000 2.569 68 A HA -0.034 4.286 4.320 0.000 0.000 0.288 68 A C 0.421 178.052 177.584 0.078 0.000 1.326 68 A CA -0.202 51.875 52.037 0.067 0.000 0.978 68 A CB -0.919 18.104 19.000 0.038 0.000 1.054 68 A HN 0.770 nan 8.150 nan 0.000 0.558 69 N N 1.594 120.341 118.700 0.079 0.000 2.104 69 N HA -0.078 4.662 4.740 0.000 0.000 0.252 69 N C 1.047 176.586 175.510 0.048 0.000 1.224 69 N CA 1.246 54.335 53.050 0.065 0.000 0.844 69 N CB 0.086 38.605 38.487 0.054 0.000 1.074 69 N HN 1.072 nan 8.380 nan 0.000 0.464 70 S N -0.027 115.697 115.700 0.040 0.000 4.120 70 S HA -0.330 4.140 4.470 0.000 0.000 0.625 70 S C 0.690 175.300 174.600 0.017 0.000 1.925 70 S CA 3.237 61.454 58.200 0.029 0.000 4.213 70 S CB -1.454 61.761 63.200 0.026 0.000 0.206 70 S HN 1.151 nan 8.310 nan 0.000 0.523 71 T N -0.462 114.091 114.554 -0.003 0.000 5.419 71 T HA -0.119 4.231 4.350 0.000 0.000 0.268 71 T C 0.921 175.561 174.700 -0.100 0.000 2.215 71 T CA 1.036 63.120 62.100 -0.027 0.000 3.797 71 T CB -1.350 67.513 68.868 -0.007 0.000 0.322 71 T HN 0.732 nan 8.240 nan 0.000 0.574 72 Q N 0.892 120.614 119.800 -0.130 0.000 2.364 72 Q HA 0.026 4.366 4.340 0.000 0.000 0.207 72 Q C 2.003 177.779 176.000 -0.374 0.000 0.970 72 Q CA 1.341 56.933 55.803 -0.352 0.000 0.888 72 Q CB -0.074 28.514 28.738 -0.250 0.000 0.951 72 Q HN 0.650 nan 8.270 nan 0.000 0.469 73 E N 0.849 121.001 120.200 -0.079 0.000 2.481 73 E HA -0.112 4.238 4.350 0.000 0.000 0.195 73 E C 0.950 177.535 176.600 -0.025 0.000 1.047 73 E CA 0.240 56.664 56.400 0.040 0.000 0.867 73 E CB 0.355 30.094 29.700 0.066 0.000 0.858 73 E HN 0.400 nan 8.360 nan 0.000 0.513 74 E N -0.777 119.371 120.200 -0.088 0.000 2.251 74 E HA -0.000 4.350 4.350 0.000 0.000 0.194 74 E C 1.667 178.193 176.600 -0.124 0.000 0.964 74 E CA 0.754 57.112 56.400 -0.070 0.000 0.868 74 E CB 0.419 30.096 29.700 -0.038 0.000 0.828 74 E HN 0.097 nan 8.360 nan 0.000 0.481 75 T N 0.760 115.167 114.554 -0.244 0.000 2.904 75 T HA -0.037 4.313 4.350 0.000 0.000 0.267 75 T C 1.468 175.806 174.700 -0.603 0.000 1.059 75 T CA 0.748 62.639 62.100 -0.347 0.000 1.137 75 T CB -0.235 68.368 68.868 -0.441 0.000 0.879 75 T HN 0.112 nan 8.240 nan 0.000 0.467 76 F N 1.000 120.606 119.950 -0.573 0.000 2.134 76 F HA -0.011 4.516 4.527 0.000 0.000 0.299 76 F C 2.109 177.620 175.800 -0.481 0.000 1.097 76 F CA 0.665 58.183 58.000 -0.803 0.000 1.264 76 F CB -0.327 38.337 39.000 -0.559 0.000 1.001 76 F HN 0.086 nan 8.300 nan 0.000 0.479 77 L N -1.105 120.064 121.223 -0.090 0.000 2.068 77 L HA -0.114 4.226 4.340 0.000 0.000 0.204 77 L C 2.106 178.953 176.870 -0.038 0.000 1.076 77 L CA 1.400 56.211 54.840 -0.049 0.000 0.753 77 L CB -0.837 41.210 42.059 -0.020 0.000 0.910 77 L HN 0.031 nan 8.230 nan 0.000 0.439 78 T N -1.116 113.413 114.554 -0.040 0.000 3.037 78 T HA 0.063 4.413 4.350 0.000 0.000 0.251 78 T C 0.940 175.677 174.700 0.061 0.000 1.079 78 T CA 0.268 62.377 62.100 0.014 0.000 1.067 78 T CB 0.163 69.044 68.868 0.021 0.000 0.948 78 T HN 0.362 nan 8.240 nan 0.000 0.496 79 S N 1.816 117.551 115.700 0.060 0.000 2.730 79 S HA 0.618 5.088 4.470 0.000 0.000 0.284 79 S C -0.059 174.758 174.600 0.361 0.000 1.153 79 S CA -0.796 57.550 58.200 0.243 0.000 0.995 79 S CB 1.236 64.716 63.200 0.467 0.000 1.058 79 S HN 0.299 nan 8.310 nan 0.000 0.552 80 T N -0.565 114.276 114.554 0.479 0.000 2.885 80 T HA 0.669 5.019 4.350 0.000 0.000 0.285 80 T C -0.943 174.049 174.700 0.487 0.000 1.019 80 T CA -0.794 61.599 62.100 0.488 0.000 1.010 80 T CB 1.185 70.282 68.868 0.380 0.000 1.022 80 T HN 0.592 nan 8.240 nan 0.000 0.466 81 L N 1.893 123.266 121.223 0.250 0.000 2.349 81 L HA 0.689 5.029 4.340 0.000 0.000 0.278 81 L C -1.234 175.624 176.870 -0.019 0.000 0.996 81 L CA -0.743 54.059 54.840 -0.063 0.000 0.825 81 L CB 1.006 42.567 42.059 -0.830 0.000 1.243 81 L HN 0.993 nan 8.230 nan 0.000 0.412 82 c N 5.991 124.631 118.600 0.066 0.000 2.301 82 c HA 0.546 5.116 4.570 0.000 0.000 0.323 82 c C -0.049 174.022 174.090 -0.032 0.000 1.265 82 c CA -0.999 55.333 56.329 0.004 0.000 1.503 82 c CB 0.499 43.080 42.510 0.119 0.000 2.195 82 c HN 0.671 nan 8.230 nan 0.000 0.477 83 L N 4.213 125.334 121.223 -0.171 0.000 2.264 83 L HA 0.431 4.771 4.340 0.000 0.000 0.289 83 L C -0.919 175.957 176.870 0.010 0.000 1.044 83 L CA -0.301 54.576 54.840 0.062 0.000 0.807 83 L CB 0.560 42.742 42.059 0.205 0.000 1.192 83 L HN 0.614 nan 8.230 nan 0.000 0.425 84 Y N 3.467 123.930 120.300 0.271 0.000 2.331 84 Y HA 0.481 5.031 4.550 0.000 0.000 0.338 84 Y C -0.119 175.950 175.900 0.282 0.000 0.992 84 Y CA -0.687 57.525 58.100 0.187 0.000 1.121 84 Y CB 1.151 39.688 38.460 0.128 0.000 1.184 84 Y HN 0.392 nan 8.280 nan 0.000 0.469 85 Y N 1.896 122.361 120.300 0.275 0.000 2.638 85 Y HA 0.832 5.382 4.550 0.000 0.000 0.339 85 Y C -3.294 172.172 175.900 -0.724 0.000 1.084 85 Y CA -3.644 54.448 58.100 -0.014 0.000 1.068 85 Y CB 1.140 39.634 38.460 0.057 0.000 1.294 85 Y HN 0.234 nan 8.280 nan 0.000 0.480 86 P HA 0.181 nan 4.420 nan 0.000 0.282 86 P C -0.034 177.023 177.300 -0.405 0.000 1.259 86 P CA -0.195 62.305 63.100 -1.000 0.000 0.826 86 P CB 2.147 33.528 31.700 -0.532 0.000 1.064 87 T N 0.870 115.251 114.554 -0.288 0.000 2.622 87 T HA -0.196 4.154 4.350 0.000 0.000 0.266 87 T C 1.608 176.195 174.700 -0.187 0.000 1.047 87 T CA 2.169 64.182 62.100 -0.145 0.000 1.159 87 T CB -0.816 68.004 68.868 -0.079 0.000 0.863 87 T HN 0.596 nan 8.240 nan 0.000 0.422 88 E N 2.031 122.143 120.200 -0.148 0.000 2.169 88 E HA -0.247 4.103 4.350 0.000 0.000 0.202 88 E C 2.410 178.816 176.600 -0.324 0.000 1.016 88 E CA 1.287 57.622 56.400 -0.108 0.000 0.817 88 E CB -0.543 29.185 29.700 0.048 0.000 0.736 88 E HN 0.546 nan 8.360 nan 0.000 0.462 89 A N 1.991 124.370 122.820 -0.734 0.000 1.851 89 A HA -0.101 4.219 4.320 0.000 0.000 0.216 89 A C 2.567 179.480 177.584 -1.117 0.000 1.195 89 A CA 2.222 53.207 52.037 -1.755 0.000 0.622 89 A CB -0.942 16.858 19.000 -2.001 0.000 0.831 89 A HN 0.388 nan 8.150 nan 0.000 0.444 90 A N -1.291 121.025 122.820 -0.840 0.000 1.898 90 A HA -0.045 4.275 4.320 0.000 0.000 0.216 90 A C 2.281 179.494 177.584 -0.619 0.000 1.181 90 A CA 2.223 53.684 52.037 -0.960 0.000 0.620 90 A CB -1.323 17.389 19.000 -0.479 0.000 0.819 90 A HN 0.450 nan 8.150 nan 0.000 0.442 91 T N -0.305 114.040 114.554 -0.347 0.000 2.759 91 T HA -0.186 4.164 4.350 0.000 0.000 0.269 91 T C 1.782 176.383 174.700 -0.165 0.000 1.042 91 T CA 1.610 63.594 62.100 -0.193 0.000 1.140 91 T CB -0.245 68.564 68.868 -0.097 0.000 0.864 91 T HN 0.723 nan 8.240 nan 0.000 0.455 92 E N 0.312 120.412 120.200 -0.167 0.000 2.268 92 E HA -0.045 4.305 4.350 0.000 0.000 0.195 92 E C 1.958 178.517 176.600 -0.069 0.000 0.995 92 E CA 0.554 56.938 56.400 -0.026 0.000 0.836 92 E CB -0.156 29.651 29.700 0.178 0.000 0.763 92 E HN 0.517 nan 8.360 nan 0.000 0.491 93 I N 0.637 121.021 120.570 -0.311 0.000 2.500 93 I HA -0.150 4.020 4.170 0.000 0.000 0.252 93 I C 0.806 176.900 176.117 -0.039 0.000 1.142 93 I CA 0.381 61.489 61.300 -0.321 0.000 1.451 93 I CB -0.060 37.292 38.000 -1.080 0.000 1.093 93 I HN 0.139 nan 8.210 nan 0.000 0.430 94 N N 1.412 120.034 118.700 -0.129 0.000 2.708 94 N HA -0.220 4.520 4.740 0.000 0.000 0.249 94 N C -0.523 175.012 175.510 0.041 0.000 1.097 94 N CA 0.755 53.788 53.050 -0.029 0.000 0.710 94 N CB -0.907 37.589 38.487 0.015 0.000 1.032 94 N HN 0.346 nan 8.380 nan 0.000 0.551 95 D N -1.104 119.340 120.400 0.074 0.000 2.457 95 D HA 0.324 4.964 4.640 0.000 0.000 0.240 95 D C 0.484 176.900 176.300 0.192 0.000 1.041 95 D CA -0.516 53.578 54.000 0.157 0.000 0.861 95 D CB 0.670 41.636 40.800 0.276 0.000 1.394 95 D HN 0.064 nan 8.370 nan 0.000 0.473 96 N N 0.250 119.020 118.700 0.117 0.000 2.463 96 N HA -0.062 4.678 4.740 0.000 0.000 0.181 96 N C 0.705 176.232 175.510 0.029 0.000 1.078 96 N CA 0.379 53.474 53.050 0.075 0.000 0.902 96 N CB 0.388 38.895 38.487 0.033 0.000 0.970 96 N HN 0.325 nan 8.380 nan 0.000 0.451 97 S N -0.539 115.193 115.700 0.054 0.000 2.754 97 S HA 0.083 4.553 4.470 0.000 0.000 0.247 97 S C 1.396 175.970 174.600 -0.043 0.000 1.031 97 S CA -0.958 57.222 58.200 -0.033 0.000 1.014 97 S CB -0.712 62.483 63.200 -0.008 0.000 0.918 97 S HN 0.444 nan 8.310 nan 0.000 0.519 98 W N 3.171 124.380 121.300 -0.152 0.000 2.358 98 W HA -0.016 4.644 4.660 0.000 0.000 0.303 98 W C 0.909 177.137 176.519 -0.484 0.000 1.208 98 W CA 0.965 58.169 57.345 -0.234 0.000 1.274 98 W CB -0.882 28.307 29.460 -0.452 0.000 1.138 98 W HN 0.259 nan 8.180 nan 0.000 0.515 99 K N 0.609 120.030 120.400 -1.631 0.000 2.103 99 K HA -0.218 4.102 4.320 0.000 0.000 0.207 99 K C 1.718 177.844 176.600 -0.790 0.000 1.048 99 K CA 2.013 57.180 56.287 -1.866 0.000 0.930 99 K CB -0.566 30.921 32.500 -1.689 0.000 0.716 99 K HN 0.044 nan 8.250 nan 0.000 0.444 100 D N 0.778 120.904 120.400 -0.457 0.000 2.084 100 D HA -0.106 4.534 4.640 0.000 0.000 0.196 100 D C 1.664 177.900 176.300 -0.107 0.000 0.985 100 D CA 1.534 55.415 54.000 -0.199 0.000 0.826 100 D CB -0.156 40.561 40.800 -0.139 0.000 0.978 100 D HN 0.022 nan 8.370 nan 0.000 0.456 101 T N 0.944 115.451 114.554 -0.077 0.000 2.635 101 T HA -0.146 4.204 4.350 0.000 0.000 0.267 101 T C 2.138 176.825 174.700 -0.022 0.000 1.040 101 T CA 1.192 63.289 62.100 -0.004 0.000 1.156 101 T CB -0.486 68.439 68.868 0.095 0.000 0.863 101 T HN 0.173 nan 8.240 nan 0.000 0.430 102 L N 0.901 122.086 121.223 -0.063 0.000 2.127 102 L HA -0.131 4.209 4.340 0.000 0.000 0.211 102 L C 2.818 179.688 176.870 -0.000 0.000 1.089 102 L CA 0.984 55.762 54.840 -0.104 0.000 0.757 102 L CB -0.602 41.393 42.059 -0.106 0.000 0.899 102 L HN 0.267 nan 8.230 nan 0.000 0.434 103 S N -0.898 114.873 115.700 0.118 0.000 2.383 103 S HA -0.158 4.312 4.470 0.000 0.000 0.227 103 S C 1.935 176.629 174.600 0.158 0.000 1.026 103 S CA 0.901 59.238 58.200 0.229 0.000 0.981 103 S CB -0.094 63.189 63.200 0.138 0.000 0.818 103 S HN 0.430 nan 8.310 nan 0.000 0.472 104 Q N 0.965 120.805 119.800 0.067 0.000 2.119 104 Q HA 0.107 4.447 4.340 0.000 0.000 0.201 104 Q C 2.209 178.240 176.000 0.052 0.000 0.972 104 Q CA 0.813 56.646 55.803 0.050 0.000 0.847 104 Q CB -0.600 28.149 28.738 0.019 0.000 0.903 104 Q HN 0.494 nan 8.270 nan 0.000 0.433 105 L N -0.596 120.632 121.223 0.009 0.000 2.191 105 L HA -0.101 4.239 4.340 0.000 0.000 0.212 105 L C 2.117 178.990 176.870 0.005 0.000 1.103 105 L CA 0.813 55.631 54.840 -0.035 0.000 0.769 105 L CB -0.373 41.603 42.059 -0.138 0.000 0.908 105 L HN 0.133 nan 8.230 nan 0.000 0.438 106 F N -0.324 119.647 119.950 0.035 0.000 2.502 106 F HA -0.134 4.394 4.527 0.000 0.000 0.298 106 F C 2.139 177.996 175.800 0.095 0.000 1.111 106 F CA 0.230 58.260 58.000 0.050 0.000 1.445 106 F CB 0.127 39.134 39.000 0.011 0.000 1.081 106 F HN 0.023 nan 8.300 nan 0.000 0.558 107 L N -0.991 120.370 121.223 0.230 0.000 2.093 107 L HA -0.210 4.130 4.340 0.000 0.000 0.208 107 L C 2.563 179.465 176.870 0.054 0.000 1.085 107 L CA 1.411 56.322 54.840 0.118 0.000 0.755 107 L CB -1.162 40.934 42.059 0.062 0.000 0.904 107 L HN 0.111 nan 8.230 nan 0.000 0.435 108 T N -0.121 114.472 114.554 0.064 0.000 2.635 108 T HA -0.207 4.143 4.350 0.000 0.000 0.267 108 T C 1.868 176.576 174.700 0.014 0.000 1.040 108 T CA 1.467 63.583 62.100 0.026 0.000 1.156 108 T CB -0.000 68.885 68.868 0.029 0.000 0.863 108 T HN 0.100 nan 8.240 nan 0.000 0.430 109 K N 0.487 120.954 120.400 0.113 0.000 2.574 109 K HA 0.102 4.422 4.320 0.000 0.000 0.193 109 K C 1.362 177.884 176.600 -0.131 0.000 1.035 109 K CA 0.766 57.152 56.287 0.165 0.000 0.982 109 K CB -0.322 32.419 32.500 0.402 0.000 0.795 109 K HN 0.642 nan 8.250 nan 0.000 0.491 110 G N 0.769 109.394 108.800 -0.291 0.000 2.167 110 G HA2 -0.172 3.788 3.960 0.000 0.000 0.194 110 G HA3 -0.172 3.788 3.960 0.000 0.000 0.194 110 G C -0.964 173.485 174.900 -0.752 0.000 1.027 110 G CA -0.499 44.039 45.100 -0.936 0.000 0.717 110 G HN 0.152 nan 8.290 nan 0.000 0.501 111 W N 1.444 122.624 121.300 -0.201 0.000 2.362 111 W HA 0.544 5.204 4.660 0.000 0.000 0.316 111 W C -1.680 174.807 176.519 -0.053 0.000 1.024 111 W CA -2.651 54.665 57.345 -0.048 0.000 1.270 111 W CB 1.416 30.818 29.460 -0.097 0.000 1.273 111 W HN 0.027 nan 8.180 nan 0.000 0.424 112 P HA -0.108 nan 4.420 nan 0.000 0.266 112 P C 1.109 178.443 177.300 0.058 0.000 1.186 112 P CA 0.884 64.013 63.100 0.048 0.000 0.767 112 P CB 1.075 32.788 31.700 0.023 0.000 0.820 113 T N 0.944 115.517 114.554 0.032 0.000 2.527 113 T HA -0.263 4.087 4.350 0.000 0.000 0.258 113 T C 2.009 176.686 174.700 -0.038 0.000 1.175 113 T CA 1.858 63.964 62.100 0.010 0.000 1.168 113 T CB -1.923 66.948 68.868 0.004 0.000 0.860 113 T HN 0.571 nan 8.240 nan 0.000 0.429 114 G N 0.249 109.030 108.800 -0.033 0.000 2.807 114 G HA2 0.044 4.004 3.960 0.000 0.000 0.207 114 G HA3 0.044 4.004 3.960 0.000 0.000 0.207 114 G C 1.580 176.400 174.900 -0.133 0.000 1.151 114 G CA 0.863 45.920 45.100 -0.072 0.000 0.800 114 G HN 0.633 nan 8.290 nan 0.000 0.523 115 S N -0.978 114.666 115.700 -0.093 0.000 2.362 115 S HA 0.098 4.568 4.470 0.000 0.000 0.221 115 S C 1.315 175.778 174.600 -0.229 0.000 1.032 115 S CA 0.352 58.551 58.200 -0.001 0.000 0.973 115 S CB -0.012 63.320 63.200 0.219 0.000 0.849 115 S HN 0.030 nan 8.310 nan 0.000 0.465 116 V N 0.683 120.322 119.914 -0.459 0.000 3.295 116 V HA 0.511 4.631 4.120 0.000 0.000 0.308 116 V C -0.676 174.841 176.094 -0.961 0.000 1.068 116 V CA -0.445 61.486 62.300 -0.615 0.000 1.062 116 V CB 0.845 32.267 31.823 -0.669 0.000 1.162 116 V HN 0.540 nan 8.190 nan 0.000 0.456 117 Y N -0.695 119.291 120.300 -0.523 0.000 2.764 117 Y HA 0.667 5.217 4.550 0.000 0.000 0.331 117 Y C -1.181 174.217 175.900 -0.837 0.000 1.280 117 Y CA -0.988 56.850 58.100 -0.436 0.000 1.065 117 Y CB 1.804 40.120 38.460 -0.241 0.000 1.319 117 Y HN 0.380 nan 8.280 nan 0.000 0.453 118 F N 1.256 121.253 119.950 0.077 0.000 3.051 118 F HA 0.423 4.950 4.527 0.000 0.000 0.363 118 F C -0.949 174.800 175.800 -0.086 0.000 1.257 118 F CA -1.095 56.948 58.000 0.071 0.000 1.126 118 F CB 1.221 40.257 39.000 0.060 0.000 1.476 118 F HN -0.039 nan 8.300 nan 0.000 0.576 119 K N 2.559 122.838 120.400 -0.202 0.000 2.213 119 K HA 0.366 4.686 4.320 0.000 0.000 0.270 119 K C -0.257 176.066 176.600 -0.463 0.000 1.002 119 K CA -0.484 55.620 56.287 -0.305 0.000 0.868 119 K CB 1.507 33.780 32.500 -0.379 0.000 1.093 119 K HN 0.615 nan 8.250 nan 0.000 0.454 120 E N 3.276 123.268 120.200 -0.348 0.000 1.993 120 E HA 0.082 4.432 4.350 0.000 0.000 0.271 120 E C -0.640 175.908 176.600 -0.088 0.000 1.008 120 E CA -0.606 55.546 56.400 -0.413 0.000 0.814 120 E CB 0.119 29.718 29.700 -0.167 0.000 1.098 120 E HN 0.385 nan 8.360 nan 0.000 0.407 121 Y N 0.159 120.418 120.300 -0.069 0.000 2.316 121 Y HA 0.222 4.772 4.550 0.000 0.000 0.331 121 Y C 1.292 177.225 175.900 0.055 0.000 1.083 121 Y CA -0.778 57.372 58.100 0.084 0.000 1.206 121 Y CB 0.787 39.327 38.460 0.133 0.000 1.195 121 Y HN 0.249 nan 8.280 nan 0.000 0.497 122 T N -1.438 113.202 114.554 0.144 0.000 3.100 122 T HA 0.117 4.467 4.350 0.000 0.000 0.253 122 T C -0.267 174.517 174.700 0.139 0.000 1.118 122 T CA 0.431 62.552 62.100 0.036 0.000 1.058 122 T CB -0.410 68.489 68.868 0.052 0.000 0.953 122 T HN 0.827 nan 8.240 nan 0.000 0.515 123 D N -0.517 120.097 120.400 0.356 0.000 2.609 123 D HA 0.282 4.922 4.640 0.000 0.000 0.239 123 D C 0.670 177.241 176.300 0.452 0.000 1.229 123 D CA -1.097 53.113 54.000 0.350 0.000 0.808 123 D CB 0.613 41.534 40.800 0.201 0.000 1.448 123 D HN 0.073 nan 8.370 nan 0.000 0.433 124 I N 0.620 121.380 120.570 0.315 0.000 2.493 124 I HA -0.167 4.003 4.170 0.000 0.000 0.254 124 I C 2.395 178.607 176.117 0.159 0.000 1.160 124 I CA 1.463 62.871 61.300 0.181 0.000 1.445 124 I CB -0.260 37.824 38.000 0.139 0.000 1.086 124 I HN 0.575 nan 8.210 nan 0.000 0.433 125 A N -0.191 122.712 122.820 0.138 0.000 1.872 125 A HA -0.195 4.125 4.320 0.000 0.000 0.214 125 A C 2.500 180.133 177.584 0.082 0.000 1.187 125 A CA 2.020 54.108 52.037 0.086 0.000 0.614 125 A CB -0.705 18.338 19.000 0.072 0.000 0.826 125 A HN 0.360 nan 8.150 nan 0.000 0.442 126 S N -1.415 114.367 115.700 0.137 0.000 2.368 126 S HA -0.137 4.333 4.470 0.000 0.000 0.224 126 S C 1.792 176.470 174.600 0.128 0.000 1.029 126 S CA 1.473 59.748 58.200 0.125 0.000 0.988 126 S CB -0.546 62.748 63.200 0.157 0.000 0.838 126 S HN 0.589 nan 8.310 nan 0.000 0.462 127 F N 2.458 122.432 119.950 0.040 0.000 2.161 127 F HA -0.086 4.441 4.527 0.000 0.000 0.300 127 F C 2.304 178.041 175.800 -0.105 0.000 1.089 127 F CA 1.838 59.813 58.000 -0.042 0.000 1.282 127 F CB -0.917 37.911 39.000 -0.286 0.000 1.010 127 F HN 0.189 nan 8.300 nan 0.000 0.485 128 S N 0.082 115.648 115.700 -0.223 0.000 2.359 128 S HA -0.196 4.274 4.470 0.000 0.000 0.223 128 S C 2.139 176.564 174.600 -0.292 0.000 1.039 128 S CA 1.663 59.677 58.200 -0.311 0.000 1.042 128 S CB -0.736 62.393 63.200 -0.117 0.000 0.915 128 S HN 0.285 nan 8.310 nan 0.000 0.439 129 V N 1.642 121.453 119.914 -0.172 0.000 2.256 129 V HA -0.030 4.090 4.120 0.000 0.000 0.240 129 V C 1.451 177.455 176.094 -0.151 0.000 1.036 129 V CA 1.431 63.647 62.300 -0.141 0.000 1.008 129 V CB -0.440 31.338 31.823 -0.075 0.000 0.648 129 V HN 0.390 nan 8.190 nan 0.000 0.453 130 D N 1.579 121.912 120.400 -0.111 0.000 3.134 130 D HA 0.098 4.738 4.640 0.000 0.000 0.248 130 D C -2.302 173.913 176.300 -0.141 0.000 1.273 130 D CA -2.003 51.938 54.000 -0.097 0.000 0.904 130 D CB 0.050 40.832 40.800 -0.030 0.000 1.089 130 D HN 0.342 nan 8.370 nan 0.000 0.478 131 P HA 0.179 nan 4.420 nan 0.000 0.280 131 P C -0.831 176.285 177.300 -0.306 0.000 1.386 131 P CA -0.180 62.702 63.100 -0.364 0.000 0.899 131 P CB 0.279 31.625 31.700 -0.590 0.000 1.098 132 Q N 3.344 122.942 119.800 -0.337 0.000 2.644 132 Q HA 0.302 4.642 4.340 0.000 0.000 0.245 132 Q C -0.039 175.616 176.000 -0.576 0.000 1.064 132 Q CA -0.734 54.821 55.803 -0.412 0.000 0.860 132 Q CB 0.822 29.325 28.738 -0.392 0.000 1.145 132 Q HN 0.483 nan 8.270 nan 0.000 0.515 133 L N 2.378 123.406 121.223 -0.324 0.000 2.776 133 L HA -0.213 4.127 4.340 0.000 0.000 0.283 133 L C 0.416 177.213 176.870 -0.121 0.000 1.194 133 L CA 0.642 55.399 54.840 -0.138 0.000 0.947 133 L CB -0.203 41.805 42.059 -0.085 0.000 1.255 133 L HN 0.651 nan 8.230 nan 0.000 0.481 134 Y N 2.343 122.746 120.300 0.171 0.000 2.347 134 Y HA -0.015 4.535 4.550 0.000 0.000 0.294 134 Y C 1.620 177.522 175.900 0.003 0.000 1.117 134 Y CA 0.122 58.250 58.100 0.046 0.000 1.184 134 Y CB 0.011 38.461 38.460 -0.016 0.000 1.047 134 Y HN 0.744 nan 8.280 nan 0.000 0.546 135 c N -1.162 117.569 118.600 0.219 0.000 2.407 135 c HA 0.350 4.920 4.570 0.000 0.000 0.366 135 c C 1.774 175.943 174.090 0.131 0.000 1.213 135 c CA -1.093 55.323 56.329 0.145 0.000 2.011 135 c CB 1.386 43.994 42.510 0.164 0.000 2.306 135 c HN 0.424 nan 8.230 nan 0.000 0.527 136 D N -0.042 120.433 120.400 0.124 0.000 2.126 136 D HA -0.154 4.486 4.640 0.000 0.000 0.190 136 D C 0.013 176.231 176.300 -0.137 0.000 1.001 136 D CA 1.848 55.852 54.000 0.006 0.000 0.841 136 D CB -0.157 40.704 40.800 0.102 0.000 0.949 136 D HN 0.735 nan 8.370 nan 0.000 0.446 137 Y N 0.329 120.721 120.300 0.153 0.000 2.341 137 Y HA 0.411 4.961 4.550 0.000 0.000 0.338 137 Y C 0.035 176.027 175.900 0.153 0.000 0.965 137 Y CA -0.893 57.292 58.100 0.142 0.000 1.108 137 Y CB 1.403 39.952 38.460 0.147 0.000 1.180 137 Y HN -0.180 nan 8.280 nan 0.000 0.458 138 N N 2.558 121.436 118.700 0.297 0.000 2.407 138 N HA 0.417 5.157 4.740 0.000 0.000 0.277 138 N C -1.659 174.032 175.510 0.300 0.000 0.995 138 N CA -0.495 52.765 53.050 0.349 0.000 0.903 138 N CB 3.010 41.682 38.487 0.309 0.000 1.218 138 N HN 0.433 nan 8.380 nan 0.000 0.487 139 V N 2.850 122.960 119.914 0.327 0.000 2.407 139 V HA 0.397 4.517 4.120 0.000 0.000 0.291 139 V C -0.831 175.464 176.094 0.335 0.000 1.018 139 V CA -0.580 61.877 62.300 0.261 0.000 0.842 139 V CB 1.460 33.399 31.823 0.193 0.000 0.996 139 V HN 0.350 nan 8.190 nan 0.000 0.426 140 V N 8.334 128.411 119.914 0.270 0.000 2.394 140 V HA 0.566 4.686 4.120 0.000 0.000 0.282 140 V C -0.569 175.646 176.094 0.202 0.000 1.031 140 V CA -0.574 61.873 62.300 0.247 0.000 0.881 140 V CB 1.576 33.444 31.823 0.076 0.000 0.982 140 V HN 0.831 nan 8.190 nan 0.000 0.451 141 L N 8.228 129.617 121.223 0.277 0.000 2.265 141 L HA 0.559 4.899 4.340 0.000 0.000 0.288 141 L C 0.098 177.185 176.870 0.361 0.000 1.058 141 L CA 0.535 55.557 54.840 0.302 0.000 0.809 141 L CB 1.146 43.414 42.059 0.348 0.000 1.179 141 L HN 0.606 nan 8.230 nan 0.000 0.429 142 M N 4.379 124.149 119.600 0.283 0.000 2.190 142 M HA 0.344 4.824 4.480 0.000 0.000 0.312 142 M C -0.153 176.308 176.300 0.268 0.000 0.990 142 M CA -0.535 54.931 55.300 0.278 0.000 0.927 142 M CB 1.977 34.672 32.600 0.158 0.000 1.571 142 M HN 0.333 nan 8.290 nan 0.000 0.427 143 K N 5.055 125.640 120.400 0.309 0.000 2.296 143 K HA 0.207 4.527 4.320 0.000 0.000 0.257 143 K C -0.740 175.965 176.600 0.174 0.000 1.088 143 K CA -0.366 56.032 56.287 0.185 0.000 0.980 143 K CB 0.424 33.041 32.500 0.195 0.000 1.430 143 K HN 0.812 nan 8.250 nan 0.000 0.441 144 Y N 3.017 123.338 120.300 0.036 0.000 3.079 144 Y HA -0.240 4.310 4.550 0.000 0.000 0.368 144 Y C -0.982 174.915 175.900 -0.004 0.000 1.224 144 Y CA 0.135 58.245 58.100 0.017 0.000 1.599 144 Y CB 0.418 38.875 38.460 -0.004 0.000 1.098 144 Y HN 0.422 nan 8.280 nan 0.000 0.588 145 D N 5.371 126.026 120.400 0.425 0.000 2.408 145 D HA 0.361 5.001 4.640 0.000 0.000 0.243 145 D C 0.454 176.796 176.300 0.069 0.000 1.075 145 D CA 0.119 54.323 54.000 0.340 0.000 0.832 145 D CB 1.944 42.846 40.800 0.170 0.000 1.162 145 D HN 0.736 nan 8.370 nan 0.000 0.515 146 A N 1.771 124.588 122.820 -0.005 0.000 2.067 146 A HA -0.089 4.231 4.320 0.000 0.000 0.219 146 A C 1.805 179.282 177.584 -0.179 0.000 1.158 146 A CA 1.215 53.017 52.037 -0.391 0.000 0.661 146 A CB -0.099 18.782 19.000 -0.199 0.000 0.801 146 A HN 0.506 nan 8.150 nan 0.000 0.452 147 T N -0.033 114.487 114.554 -0.057 0.000 3.043 147 T HA 0.131 4.481 4.350 0.000 0.000 0.263 147 T C 1.319 176.001 174.700 -0.029 0.000 1.094 147 T CA 0.658 62.738 62.100 -0.033 0.000 1.127 147 T CB -0.160 68.708 68.868 0.000 0.000 0.905 147 T HN 0.367 nan 8.240 nan 0.000 0.490 148 L N 1.197 122.408 121.223 -0.020 0.000 2.592 148 L HA 0.186 4.526 4.340 0.000 0.000 0.227 148 L C 2.394 179.254 176.870 -0.016 0.000 1.127 148 L CA 0.029 54.870 54.840 0.002 0.000 0.884 148 L CB -0.363 41.721 42.059 0.042 0.000 1.065 148 L HN 0.196 nan 8.230 nan 0.000 0.457 149 Q N 1.464 121.223 119.800 -0.067 0.000 2.065 149 Q HA -0.303 4.037 4.340 0.000 0.000 0.213 149 Q C 2.065 178.045 176.000 -0.032 0.000 1.012 149 Q CA 2.388 58.144 55.803 -0.079 0.000 0.876 149 Q CB -0.393 28.268 28.738 -0.129 0.000 0.954 149 Q HN 0.430 nan 8.270 nan 0.000 0.413 150 L N 0.426 121.633 121.223 -0.026 0.000 2.201 150 L HA -0.133 4.207 4.340 0.000 0.000 0.212 150 L C 1.295 178.165 176.870 0.001 0.000 1.105 150 L CA 1.902 56.736 54.840 -0.010 0.000 0.775 150 L CB -0.451 41.603 42.059 -0.009 0.000 0.913 150 L HN 0.289 nan 8.230 nan 0.000 0.440 151 D N -0.775 119.629 120.400 0.006 0.000 2.144 151 D HA -0.199 4.441 4.640 0.000 0.000 0.200 151 D C 2.219 178.533 176.300 0.024 0.000 0.978 151 D CA 1.607 55.617 54.000 0.016 0.000 0.833 151 D CB -0.138 40.678 40.800 0.028 0.000 0.961 151 D HN 0.405 nan 8.370 nan 0.000 0.470 152 M N 0.435 120.054 119.600 0.031 0.000 2.132 152 M HA -0.107 4.373 4.480 0.000 0.000 0.263 152 M C 2.297 178.621 176.300 0.041 0.000 1.065 152 M CA 1.002 56.329 55.300 0.046 0.000 1.122 152 M CB -0.170 32.459 32.600 0.048 0.000 1.365 152 M HN -0.111 nan 8.290 nan 0.000 0.411 153 S N 0.260 115.976 115.700 0.027 0.000 2.356 153 S HA -0.108 4.362 4.470 0.000 0.000 0.223 153 S C 1.779 176.399 174.600 0.034 0.000 1.032 153 S CA 1.073 59.291 58.200 0.029 0.000 1.005 153 S CB -0.317 62.893 63.200 0.017 0.000 0.867 153 S HN 0.413 nan 8.310 nan 0.000 0.449 154 E N 1.052 121.262 120.200 0.017 0.000 2.106 154 E HA -0.049 4.301 4.350 0.000 0.000 0.192 154 E C 2.098 178.689 176.600 -0.015 0.000 0.984 154 E CA 0.554 56.952 56.400 -0.002 0.000 0.806 154 E CB -0.483 29.204 29.700 -0.021 0.000 0.750 154 E HN 0.345 nan 8.360 nan 0.000 0.458 155 L N 0.785 122.007 121.223 -0.003 0.000 2.109 155 L HA -0.021 4.319 4.340 0.000 0.000 0.207 155 L C 2.181 179.068 176.870 0.029 0.000 1.086 155 L CA 1.670 56.502 54.840 -0.013 0.000 0.760 155 L CB -0.560 41.521 42.059 0.036 0.000 0.910 155 L HN 0.033 nan 8.230 nan 0.000 0.437 156 A N -0.770 122.087 122.820 0.063 0.000 1.858 156 A HA -0.271 4.049 4.320 0.000 0.000 0.216 156 A C 2.110 179.757 177.584 0.104 0.000 1.190 156 A CA 1.793 53.880 52.037 0.084 0.000 0.617 156 A CB -1.047 18.000 19.000 0.077 0.000 0.827 156 A HN 0.509 nan 8.150 nan 0.000 0.443 157 D N -0.305 120.165 120.400 0.116 0.000 2.190 157 D HA -0.144 4.496 4.640 0.000 0.000 0.200 157 D C 1.732 178.256 176.300 0.373 0.000 0.992 157 D CA 1.250 55.374 54.000 0.208 0.000 0.854 157 D CB -0.169 40.748 40.800 0.195 0.000 0.936 157 D HN 0.468 nan 8.370 nan 0.000 0.462 158 L N -0.510 120.829 121.223 0.194 0.000 2.102 158 L HA 0.022 4.362 4.340 0.000 0.000 0.202 158 L C 2.538 179.531 176.870 0.205 0.000 1.076 158 L CA 0.446 55.378 54.840 0.154 0.000 0.761 158 L CB -0.154 41.811 42.059 -0.156 0.000 0.921 158 L HN 0.056 nan 8.230 nan 0.000 0.444 159 I N -0.305 120.316 120.570 0.086 0.000 2.193 159 I HA -0.272 3.898 4.170 0.000 0.000 0.240 159 I C 2.278 178.453 176.117 0.097 0.000 1.084 159 I CA 1.222 62.559 61.300 0.060 0.000 1.365 159 I CB -0.174 37.845 38.000 0.033 0.000 1.064 159 I HN 0.185 nan 8.210 nan 0.000 0.410 160 L N 0.295 121.580 121.223 0.103 0.000 2.353 160 L HA -0.141 4.199 4.340 0.000 0.000 0.220 160 L C 0.404 177.306 176.870 0.053 0.000 1.133 160 L CA 1.020 55.907 54.840 0.078 0.000 0.798 160 L CB -0.710 41.393 42.059 0.073 0.000 0.922 160 L HN 0.354 nan 8.230 nan 0.000 0.445 161 N N -1.121 117.628 118.700 0.082 0.000 2.457 161 N HA 0.256 4.996 4.740 0.000 0.000 0.290 161 N C -0.715 174.752 175.510 -0.072 0.000 1.232 161 N CA -0.722 52.288 53.050 -0.065 0.000 0.852 161 N CB 1.478 39.827 38.487 -0.229 0.000 1.313 161 N HN -0.134 nan 8.380 nan 0.000 0.522 162 E N 0.567 120.622 120.200 -0.240 0.000 2.167 162 E HA 0.275 4.625 4.350 0.000 0.000 0.284 162 E C -1.747 174.650 176.600 -0.338 0.000 1.016 162 E CA -0.267 56.039 56.400 -0.157 0.000 0.817 162 E CB 0.499 30.113 29.700 -0.143 0.000 1.080 162 E HN 0.313 nan 8.360 nan 0.000 0.397 163 W N 4.104 125.413 121.300 0.015 0.000 2.761 163 W HA 0.544 5.204 4.660 0.000 0.000 0.340 163 W C -1.139 175.368 176.519 -0.019 0.000 1.072 163 W CA -1.005 56.338 57.345 -0.004 0.000 1.215 163 W CB 1.386 30.862 29.460 0.028 0.000 1.420 163 W HN 0.365 nan 8.180 nan 0.000 0.519 164 L N 3.765 125.108 121.223 0.200 0.000 2.376 164 L HA 0.721 5.061 4.340 0.000 0.000 0.275 164 L C -1.056 175.899 176.870 0.142 0.000 0.987 164 L CA -0.349 54.522 54.840 0.051 0.000 0.828 164 L CB 0.749 42.685 42.059 -0.205 0.000 1.249 164 L HN 0.534 nan 8.230 nan 0.000 0.409 165 c N 2.942 121.620 118.600 0.131 0.000 2.889 165 c HA 0.736 5.306 4.570 0.000 0.000 0.307 165 c C -0.521 173.531 174.090 -0.065 0.000 1.251 165 c CA -1.007 55.337 56.329 0.026 0.000 1.593 165 c CB 2.096 44.601 42.510 -0.009 0.000 2.104 165 c HN 0.821 nan 8.230 nan 0.000 0.476 166 N N 1.201 119.827 118.700 -0.122 0.000 2.405 166 N HA 0.629 5.369 4.740 0.000 0.000 0.285 166 N C -3.098 172.272 175.510 -0.233 0.000 1.262 166 N CA -0.891 52.065 53.050 -0.157 0.000 0.773 166 N CB 2.114 40.556 38.487 -0.075 0.000 1.490 166 N HN 0.445 nan 8.380 nan 0.000 0.486 167 P HA 0.404 nan 4.420 nan 0.000 0.286 167 P C -0.981 176.210 177.300 -0.182 0.000 1.261 167 P CA -0.282 62.698 63.100 -0.201 0.000 0.821 167 P CB 1.285 32.900 31.700 -0.141 0.000 1.013 168 M N 1.594 121.076 119.600 -0.196 0.000 2.383 168 M HA 0.281 4.761 4.480 0.000 0.000 0.325 168 M C -0.037 176.223 176.300 -0.067 0.000 1.092 168 M CA -0.391 54.752 55.300 -0.261 0.000 0.961 168 M CB 1.909 34.252 32.600 -0.428 0.000 1.672 168 M HN 0.216 nan 8.290 nan 0.000 0.438 169 D N 3.587 124.053 120.400 0.109 0.000 2.485 169 D HA 0.300 4.940 4.640 0.000 0.000 0.229 169 D C 0.810 177.257 176.300 0.245 0.000 1.101 169 D CA -0.132 53.977 54.000 0.181 0.000 0.906 169 D CB 0.609 41.556 40.800 0.245 0.000 1.019 169 D HN 0.622 nan 8.370 nan 0.000 0.516 170 I N 1.414 122.058 120.570 0.123 0.000 2.315 170 I HA -0.297 3.873 4.170 0.000 0.000 0.251 170 I C 2.066 178.239 176.117 0.093 0.000 1.125 170 I CA 0.937 62.301 61.300 0.106 0.000 1.392 170 I CB -0.080 37.935 38.000 0.025 0.000 1.065 170 I HN 0.307 nan 8.210 nan 0.000 0.424 171 T N 1.162 115.759 114.554 0.071 0.000 2.643 171 T HA -0.087 4.263 4.350 0.000 0.000 0.264 171 T C 1.751 176.444 174.700 -0.010 0.000 1.045 171 T CA 1.131 63.249 62.100 0.029 0.000 1.155 171 T CB -0.087 68.797 68.868 0.026 0.000 0.863 171 T HN 0.104 nan 8.240 nan 0.000 0.420 172 L N -1.279 119.938 121.223 -0.010 0.000 2.354 172 L HA 0.314 4.654 4.340 0.000 0.000 0.212 172 L C -0.057 176.427 176.870 -0.643 0.000 1.091 172 L CA 0.906 55.575 54.840 -0.286 0.000 0.828 172 L CB -0.947 40.986 42.059 -0.210 0.000 0.973 172 L HN 0.296 nan 8.230 nan 0.000 0.461 173 Y N -0.974 119.272 120.300 -0.089 0.000 2.462 173 Y HA 0.361 4.911 4.550 0.000 0.000 0.346 173 Y C -0.134 175.438 175.900 -0.547 0.000 0.976 173 Y CA -1.599 56.270 58.100 -0.385 0.000 1.044 173 Y CB 1.368 39.425 38.460 -0.671 0.000 1.230 173 Y HN 0.041 nan 8.280 nan 0.000 0.455 174 Y N 2.441 122.518 120.300 -0.372 0.000 2.518 174 Y HA 0.610 5.160 4.550 0.000 0.000 0.344 174 Y C -1.494 174.233 175.900 -0.288 0.000 0.982 174 Y CA -1.288 56.679 58.100 -0.223 0.000 1.234 174 Y CB -0.263 38.144 38.460 -0.088 0.000 1.114 174 Y HN 0.493 nan 8.280 nan 0.000 0.515 175 Y N 2.341 122.708 120.300 0.112 0.000 2.862 175 Y HA 0.553 5.103 4.550 0.000 0.000 0.347 175 Y C -0.190 175.768 175.900 0.097 0.000 1.234 175 Y CA -1.148 56.986 58.100 0.057 0.000 1.204 175 Y CB 0.843 39.336 38.460 0.054 0.000 1.464 175 Y HN 0.526 nan 8.280 nan 0.000 0.710 176 Q N 0.080 120.075 119.800 0.326 0.000 2.429 176 Q HA 0.257 4.597 4.340 0.000 0.000 0.247 176 Q C -2.016 174.062 176.000 0.129 0.000 0.915 176 Q CA -0.801 55.099 55.803 0.162 0.000 0.971 176 Q CB 1.193 29.972 28.738 0.067 0.000 1.468 176 Q HN 0.635 nan 8.270 nan 0.000 0.439 177 Q N 2.023 121.841 119.800 0.029 0.000 2.300 177 Q HA 0.105 4.445 4.340 0.000 0.000 0.280 177 Q C 0.043 175.998 176.000 -0.074 0.000 1.033 177 Q CA 1.125 56.872 55.803 -0.094 0.000 0.903 177 Q CB 1.158 29.677 28.738 -0.365 0.000 1.195 177 Q HN 0.814 nan 8.270 nan 0.000 0.386 178 T N 0.992 115.516 114.554 -0.051 0.000 2.988 178 T HA -0.002 4.348 4.350 0.000 0.000 0.240 178 T C 0.188 174.855 174.700 -0.055 0.000 1.014 178 T CA 0.589 62.663 62.100 -0.044 0.000 1.155 178 T CB 0.237 69.086 68.868 -0.032 0.000 0.872 178 T HN 0.686 nan 8.240 nan 0.000 0.440 179 D N 0.574 120.937 120.400 -0.062 0.000 2.714 179 D HA 0.146 4.786 4.640 0.000 0.000 0.278 179 D C 0.466 176.725 176.300 -0.068 0.000 1.102 179 D CA -0.579 53.384 54.000 -0.061 0.000 1.108 179 D CB 1.157 41.922 40.800 -0.058 0.000 1.444 179 D HN 0.279 nan 8.370 nan 0.000 0.568 180 E N -0.611 119.551 120.200 -0.063 0.000 2.510 180 E HA -0.049 4.301 4.350 0.000 0.000 0.202 180 E C 0.618 177.181 176.600 -0.063 0.000 1.072 180 E CA 0.661 57.024 56.400 -0.061 0.000 0.883 180 E CB -0.159 29.508 29.700 -0.055 0.000 0.818 180 E HN 0.434 nan 8.360 nan 0.000 0.548 181 A N 0.702 123.481 122.820 -0.068 0.000 2.469 181 A HA 0.155 4.475 4.320 0.000 0.000 0.245 181 A C 0.311 177.876 177.584 -0.032 0.000 1.221 181 A CA -0.461 51.531 52.037 -0.076 0.000 0.946 181 A CB 0.264 19.196 19.000 -0.114 0.000 1.049 181 A HN 0.131 nan 8.150 nan 0.000 0.529 182 N N 1.564 120.245 118.700 -0.032 0.000 2.457 182 N HA 0.318 5.058 4.740 0.000 0.000 0.250 182 N C -0.985 174.498 175.510 -0.044 0.000 0.982 182 N CA 0.088 53.133 53.050 -0.008 0.000 0.941 182 N CB 0.497 38.963 38.487 -0.035 0.000 1.120 182 N HN 0.058 nan 8.380 nan 0.000 0.505 183 K N 1.948 122.384 120.400 0.061 0.000 2.395 183 K HA 0.418 4.738 4.320 0.000 0.000 0.247 183 K C -0.834 175.822 176.600 0.093 0.000 0.973 183 K CA -0.512 55.767 56.287 -0.014 0.000 0.828 183 K CB 1.586 34.164 32.500 0.130 0.000 1.272 183 K HN 0.417 nan 8.250 nan 0.000 0.439 184 W N 2.824 124.109 121.300 -0.024 0.000 2.288 184 W HA 0.428 5.088 4.660 0.000 0.000 0.325 184 W C -0.013 176.436 176.519 -0.117 0.000 1.019 184 W CA -0.958 56.347 57.345 -0.066 0.000 1.403 184 W CB -0.313 29.125 29.460 -0.036 0.000 1.226 184 W HN 0.281 nan 8.180 nan 0.000 0.391 185 I N 4.357 124.933 120.570 0.011 0.000 2.297 185 I HA 0.147 4.317 4.170 0.000 0.000 0.291 185 I C 0.427 176.485 176.117 -0.099 0.000 1.033 185 I CA -0.094 61.121 61.300 -0.141 0.000 1.253 185 I CB 0.436 38.201 38.000 -0.391 0.000 1.396 185 I HN 0.130 nan 8.210 nan 0.000 0.476 186 S N 7.842 123.505 115.700 -0.062 0.000 2.532 186 S HA 0.907 5.377 4.470 0.000 0.000 0.301 186 S C -0.457 174.104 174.600 -0.064 0.000 1.083 186 S CA -0.868 57.299 58.200 -0.054 0.000 1.025 186 S CB 2.400 65.590 63.200 -0.018 0.000 1.056 186 S HN 0.712 nan 8.310 nan 0.000 0.494 187 M N 0.681 120.245 119.600 -0.061 0.000 2.490 187 M HA 0.785 5.265 4.480 0.000 0.000 0.286 187 M C -0.700 175.575 176.300 -0.041 0.000 1.185 187 M CA -0.317 54.948 55.300 -0.058 0.000 0.912 187 M CB 1.492 34.040 32.600 -0.087 0.000 1.744 187 M HN 1.132 nan 8.290 nan 0.000 0.494 188 G N 1.139 109.921 108.800 -0.029 0.000 2.367 188 G HA2 0.261 4.221 3.960 0.000 0.000 0.272 188 G HA3 0.261 4.221 3.960 0.000 0.000 0.272 188 G C -0.382 174.514 174.900 -0.007 0.000 1.271 188 G CA 0.027 45.116 45.100 -0.018 0.000 0.893 188 G HN 0.749 nan 8.290 nan 0.000 0.485 189 S N -0.636 115.063 115.700 -0.001 0.000 2.365 189 S HA 0.103 4.573 4.470 0.000 0.000 0.221 189 S C 1.301 175.905 174.600 0.006 0.000 1.037 189 S CA 2.004 60.207 58.200 0.006 0.000 1.060 189 S CB -0.320 62.883 63.200 0.006 0.000 0.974 189 S HN 1.420 nan 8.310 nan 0.000 0.427 190 S N -0.530 115.172 115.700 0.003 0.000 2.721 190 S HA 0.377 4.847 4.470 0.000 0.000 0.264 190 S C -1.045 173.556 174.600 0.001 0.000 1.161 190 S CA -0.667 57.535 58.200 0.004 0.000 1.113 190 S CB 0.853 64.056 63.200 0.005 0.000 1.079 190 S HN 0.422 nan 8.310 nan 0.000 0.479 191 c N 5.068 123.669 118.600 0.002 0.000 2.256 191 c HA 0.685 5.255 4.570 0.000 0.000 0.333 191 c C 0.279 174.375 174.090 0.010 0.000 1.183 191 c CA 0.017 56.347 56.329 0.002 0.000 1.692 191 c CB -0.972 41.537 42.510 -0.001 0.000 2.274 191 c HN 0.866 nan 8.230 nan 0.000 0.509 192 T N 7.015 121.575 114.554 0.010 0.000 2.864 192 T HA 0.453 4.803 4.350 0.000 0.000 0.310 192 T C -0.368 174.346 174.700 0.025 0.000 1.040 192 T CA -0.059 62.051 62.100 0.016 0.000 0.977 192 T CB 0.326 69.199 68.868 0.008 0.000 0.976 192 T HN 0.497 nan 8.240 nan 0.000 0.459 193 I N 3.451 124.049 120.570 0.047 0.000 2.339 193 I HA 0.403 4.573 4.170 0.000 0.000 0.290 193 I C 0.197 176.377 176.117 0.105 0.000 0.994 193 I CA -0.790 60.554 61.300 0.075 0.000 1.191 193 I CB 1.266 39.328 38.000 0.103 0.000 1.343 193 I HN 0.275 nan 8.210 nan 0.000 0.458 194 K N 5.399 125.875 120.400 0.128 0.000 2.221 194 K HA 0.762 5.082 4.320 0.000 0.000 0.258 194 K C -1.080 175.719 176.600 0.332 0.000 0.944 194 K CA -0.764 55.643 56.287 0.201 0.000 0.823 194 K CB 3.027 35.632 32.500 0.175 0.000 1.113 194 K HN 0.268 nan 8.250 nan 0.000 0.431 195 V N 1.328 121.409 119.914 0.279 0.000 2.914 195 V HA 0.392 4.512 4.120 0.000 0.000 0.314 195 V C -1.104 174.896 176.094 -0.158 0.000 1.084 195 V CA -0.811 61.595 62.300 0.176 0.000 0.963 195 V CB 1.992 33.897 31.823 0.137 0.000 1.025 195 V HN 0.984 nan 8.190 nan 0.000 0.432 196 c N 6.548 124.931 118.600 -0.361 0.000 2.660 196 c HA 0.552 5.122 4.570 0.000 0.000 0.336 196 c C -2.759 171.126 174.090 -0.342 0.000 1.058 196 c CA -1.865 54.084 56.329 -0.634 0.000 1.368 196 c CB 1.120 42.784 42.510 -1.410 0.000 1.884 196 c HN 0.736 nan 8.230 nan 0.000 0.454 197 P HA 0.188 nan 4.420 nan 0.000 0.267 197 P C -0.962 176.331 177.300 -0.012 0.000 1.205 197 P CA 0.529 63.533 63.100 -0.161 0.000 0.765 197 P CB 0.721 32.292 31.700 -0.215 0.000 0.828 198 L N 3.526 124.829 121.223 0.132 0.000 2.317 198 L HA 0.390 4.730 4.340 0.000 0.000 0.281 198 L C 1.341 178.255 176.870 0.072 0.000 1.024 198 L CA -0.947 53.928 54.840 0.058 0.000 0.810 198 L CB 1.119 43.222 42.059 0.073 0.000 1.240 198 L HN 0.437 nan 8.230 nan 0.000 0.427 199 N N -0.107 118.608 118.700 0.025 0.000 2.364 199 N HA 0.040 4.780 4.740 0.000 0.000 0.264 199 N C 0.573 176.112 175.510 0.048 0.000 1.263 199 N CA -0.165 52.904 53.050 0.032 0.000 0.959 199 N CB 0.659 39.151 38.487 0.008 0.000 1.204 199 N HN 0.644 nan 8.380 nan 0.000 0.550 200 T N -2.582 112.000 114.554 0.048 0.000 3.541 200 T HA -0.005 4.345 4.350 0.000 0.000 0.255 200 T C 0.544 175.278 174.700 0.056 0.000 1.158 200 T CA 0.535 62.672 62.100 0.061 0.000 1.000 200 T CB -0.274 68.621 68.868 0.046 0.000 1.008 200 T HN 0.462 nan 8.240 nan 0.000 0.568 201 Q N -0.172 119.648 119.800 0.033 0.000 2.157 201 Q HA 0.168 4.508 4.340 0.000 0.000 0.235 201 Q C 0.452 176.427 176.000 -0.042 0.000 0.803 201 Q CA 0.278 56.087 55.803 0.009 0.000 0.967 201 Q CB 0.754 29.486 28.738 -0.009 0.000 1.150 201 Q HN 0.675 nan 8.270 nan 0.000 0.482 202 T N 0.491 114.990 114.554 -0.091 0.000 4.897 202 T HA -0.135 4.215 4.350 0.000 0.000 0.293 202 T C -0.366 174.183 174.700 -0.251 0.000 1.495 202 T CA 0.234 62.123 62.100 -0.352 0.000 2.723 202 T CB -1.301 67.231 68.868 -0.561 0.000 1.638 202 T HN 0.011 nan 8.240 nan 0.000 1.013 203 L N 1.122 122.266 121.223 -0.132 0.000 2.331 203 L HA 0.778 5.118 4.340 0.000 0.000 0.275 203 L C 1.242 178.056 176.870 -0.092 0.000 1.022 203 L CA -0.070 54.709 54.840 -0.101 0.000 0.812 203 L CB 0.862 42.882 42.059 -0.064 0.000 1.257 203 L HN 0.305 nan 8.230 nan 0.000 0.435 204 G N 1.701 110.442 108.800 -0.098 0.000 2.636 204 G HA2 0.367 4.327 3.960 0.000 0.000 0.246 204 G HA3 0.367 4.327 3.960 0.000 0.000 0.246 204 G C -0.567 174.280 174.900 -0.087 0.000 1.216 204 G CA -0.156 44.874 45.100 -0.117 0.000 0.854 204 G HN 0.635 nan 8.290 nan 0.000 0.572 205 I N 0.801 121.311 120.570 -0.100 0.000 2.563 205 I HA 0.478 4.648 4.170 0.000 0.000 0.276 205 I C 0.824 176.889 176.117 -0.087 0.000 1.074 205 I CA 0.446 61.703 61.300 -0.071 0.000 1.124 205 I CB 0.456 38.428 38.000 -0.048 0.000 1.225 205 I HN 0.992 nan 8.210 nan 0.000 0.482 206 G N 4.786 113.543 108.800 -0.072 0.000 2.141 206 G HA2 -0.230 3.730 3.960 0.000 0.000 0.231 206 G HA3 -0.230 3.730 3.960 0.000 0.000 0.231 206 G C -0.094 174.757 174.900 -0.083 0.000 0.984 206 G CA -0.039 45.022 45.100 -0.066 0.000 0.660 206 G HN 1.011 nan 8.290 nan 0.000 0.525 207 c N -1.788 116.750 118.600 -0.104 0.000 3.312 207 c HA 0.779 5.349 4.570 0.000 0.000 0.332 207 c C -0.473 173.564 174.090 -0.088 0.000 1.340 207 c CA -1.692 54.566 56.329 -0.118 0.000 1.265 207 c CB 1.193 43.528 42.510 -0.293 0.000 1.563 207 c HN 0.527 nan 8.230 nan 0.000 0.471 208 L N 2.271 123.485 121.223 -0.015 0.000 2.276 208 L HA 0.425 4.765 4.340 0.000 0.000 0.286 208 L C 1.671 178.597 176.870 0.093 0.000 1.024 208 L CA 0.032 54.884 54.840 0.021 0.000 0.826 208 L CB 1.828 43.913 42.059 0.044 0.000 1.211 208 L HN 1.019 nan 8.230 nan 0.000 0.422 209 T N -2.750 111.821 114.554 0.027 0.000 3.093 209 T HA -0.156 4.194 4.350 0.000 0.000 0.270 209 T C 1.297 176.097 174.700 0.167 0.000 1.170 209 T CA 1.585 63.744 62.100 0.098 0.000 1.072 209 T CB -0.405 68.450 68.868 -0.021 0.000 0.863 209 T HN 0.645 nan 8.240 nan 0.000 0.562 210 T N 0.528 115.156 114.554 0.124 0.000 3.033 210 T HA 0.111 4.461 4.350 0.000 0.000 0.248 210 T C 0.360 175.099 174.700 0.065 0.000 1.040 210 T CA 0.247 62.390 62.100 0.072 0.000 1.133 210 T CB 0.062 68.949 68.868 0.032 0.000 0.895 210 T HN 0.369 nan 8.240 nan 0.000 0.465 211 D N 1.902 122.367 120.400 0.108 0.000 2.453 211 D HA 0.216 4.856 4.640 0.000 0.000 0.238 211 D C 1.053 177.404 176.300 0.085 0.000 1.088 211 D CA -0.252 53.780 54.000 0.054 0.000 0.854 211 D CB 1.461 42.288 40.800 0.045 0.000 1.076 211 D HN 0.150 nan 8.370 nan 0.000 0.533 212 T N 0.638 115.074 114.554 -0.197 0.000 3.139 212 T HA -0.018 4.332 4.350 0.000 0.000 0.267 212 T C 1.492 176.131 174.700 -0.103 0.000 1.164 212 T CA 0.632 62.395 62.100 -0.561 0.000 1.075 212 T CB -0.007 68.408 68.868 -0.755 0.000 0.904 212 T HN 0.289 nan 8.240 nan 0.000 0.540 213 A N 1.726 124.553 122.820 0.013 0.000 2.208 213 A HA 0.160 4.480 4.320 0.000 0.000 0.209 213 A C 2.381 180.030 177.584 0.108 0.000 1.161 213 A CA 0.987 53.049 52.037 0.041 0.000 0.782 213 A CB -0.634 18.378 19.000 0.019 0.000 0.816 213 A HN 0.676 nan 8.150 nan 0.000 0.477 214 T N -4.062 110.616 114.554 0.205 0.000 3.054 214 T HA 0.363 4.713 4.350 0.000 0.000 0.255 214 T C 0.309 175.139 174.700 0.217 0.000 1.035 214 T CA -0.459 61.745 62.100 0.174 0.000 0.941 214 T CB -0.416 68.528 68.868 0.126 0.000 1.026 214 T HN 0.010 nan 8.240 nan 0.000 0.533 215 F N 2.948 122.892 119.950 -0.010 0.000 2.472 215 F HA 0.433 4.960 4.527 0.000 0.000 0.312 215 F C 0.857 176.651 175.800 -0.010 0.000 1.256 215 F CA -0.981 57.013 58.000 -0.010 0.000 1.275 215 F CB 0.385 39.383 39.000 -0.002 0.000 1.228 215 F HN 0.062 nan 8.300 nan 0.000 0.567 216 E N 0.718 120.991 120.200 0.121 0.000 2.129 216 E HA 0.155 4.505 4.350 0.000 0.000 0.268 216 E C -0.886 175.772 176.600 0.097 0.000 0.900 216 E CA -0.564 55.874 56.400 0.063 0.000 0.755 216 E CB 1.241 30.933 29.700 -0.012 0.000 1.117 216 E HN 0.497 nan 8.360 nan 0.000 0.410 217 E N 1.926 122.176 120.200 0.084 0.000 2.290 217 E HA 0.140 4.490 4.350 0.000 0.000 0.277 217 E C 0.530 177.167 176.600 0.061 0.000 1.035 217 E CA -0.190 56.256 56.400 0.077 0.000 0.873 217 E CB 0.664 30.398 29.700 0.057 0.000 1.029 217 E HN 0.357 nan 8.360 nan 0.000 0.419 218 V N 1.348 121.305 119.914 0.073 0.000 3.253 218 V HA 0.686 4.806 4.120 0.000 0.000 0.320 218 V C -0.110 176.018 176.094 0.058 0.000 1.442 218 V CA 0.209 62.547 62.300 0.064 0.000 1.097 218 V CB 0.250 32.123 31.823 0.083 0.000 1.008 218 V HN 0.526 nan 8.190 nan 0.000 0.463 219 A N -0.296 122.555 122.820 0.052 0.000 2.521 219 A HA 0.638 4.958 4.320 0.000 0.000 0.298 219 A C -0.376 177.228 177.584 0.033 0.000 1.044 219 A CA -0.014 52.047 52.037 0.041 0.000 0.911 219 A CB 0.797 19.826 19.000 0.048 0.000 1.376 219 A HN 0.229 nan 8.150 nan 0.000 0.392 220 T N 2.292 116.860 114.554 0.024 0.000 3.053 220 T HA 0.589 4.939 4.350 0.000 0.000 0.363 220 T C 0.539 175.249 174.700 0.015 0.000 1.239 220 T CA 0.736 62.848 62.100 0.019 0.000 1.071 220 T CB 0.640 69.519 68.868 0.018 0.000 1.089 220 T HN 2.358 nan 8.240 nan 0.000 0.527 221 A N 2.594 125.422 122.820 0.014 0.000 2.648 221 A HA -0.120 4.200 4.320 0.000 0.000 0.297 221 A C 0.383 177.974 177.584 0.012 0.000 1.467 221 A CA 0.344 52.387 52.037 0.011 0.000 0.731 221 A CB -1.354 17.652 19.000 0.011 0.000 1.085 221 A HN 0.603 nan 8.150 nan 0.000 0.437 222 E N -0.300 119.906 120.200 0.011 0.000 2.254 222 E HA 0.426 4.776 4.350 0.000 0.000 0.261 222 E C 0.847 177.449 176.600 0.004 0.000 1.051 222 E CA -0.675 55.730 56.400 0.009 0.000 0.902 222 E CB 0.702 30.407 29.700 0.007 0.000 1.168 222 E HN 0.470 nan 8.360 nan 0.000 0.423 223 K N -0.202 120.200 120.400 0.003 0.000 2.352 223 K HA 0.165 4.485 4.320 0.000 0.000 0.194 223 K C -0.076 176.509 176.600 -0.024 0.000 1.038 223 K CA 0.078 56.363 56.287 -0.003 0.000 1.023 223 K CB 0.454 32.962 32.500 0.013 0.000 0.840 223 K HN 0.145 nan 8.250 nan 0.000 0.519 224 L N 0.221 121.426 121.223 -0.030 0.000 2.588 224 L HA 0.349 4.689 4.340 0.000 0.000 0.263 224 L C -1.999 174.845 176.870 -0.044 0.000 0.935 224 L CA -0.588 54.218 54.840 -0.057 0.000 0.891 224 L CB 2.267 44.281 42.059 -0.075 0.000 1.318 224 L HN -0.327 nan 8.230 nan 0.000 0.409 225 V N 6.310 126.193 119.914 -0.052 0.000 2.668 225 V HA 0.498 4.618 4.120 0.000 0.000 0.304 225 V C -0.490 175.579 176.094 -0.041 0.000 1.071 225 V CA -0.332 61.951 62.300 -0.029 0.000 0.894 225 V CB 2.092 33.918 31.823 0.004 0.000 1.008 225 V HN 0.613 nan 8.190 nan 0.000 0.425 226 I N 4.297 124.843 120.570 -0.039 0.000 2.347 226 I HA 0.319 4.489 4.170 0.000 0.000 0.283 226 I C 0.307 176.427 176.117 0.005 0.000 1.058 226 I CA -0.088 61.184 61.300 -0.047 0.000 1.202 226 I CB 1.497 39.456 38.000 -0.068 0.000 1.386 226 I HN 0.574 nan 8.210 nan 0.000 0.475 227 T N 3.471 118.057 114.554 0.053 0.000 2.889 227 T HA 0.204 4.554 4.350 0.000 0.000 0.291 227 T C -0.320 174.332 174.700 -0.080 0.000 0.995 227 T CA -0.517 61.619 62.100 0.059 0.000 1.092 227 T CB 1.593 70.594 68.868 0.222 0.000 0.954 227 T HN 0.460 nan 8.240 nan 0.000 0.506 228 D N 2.008 122.342 120.400 -0.110 0.000 2.757 228 D HA 0.463 5.103 4.640 0.000 0.000 0.249 228 D C -0.957 175.232 176.300 -0.186 0.000 1.168 228 D CA -0.450 53.432 54.000 -0.197 0.000 0.870 228 D CB 1.915 42.653 40.800 -0.103 0.000 1.411 228 D HN 0.314 nan 8.370 nan 0.000 0.525 229 V N 1.632 121.370 119.914 -0.294 0.000 3.046 229 V HA 0.374 4.494 4.120 0.000 0.000 0.316 229 V C 0.512 176.555 176.094 -0.084 0.000 1.104 229 V CA -1.112 61.120 62.300 -0.112 0.000 1.006 229 V CB 1.773 33.614 31.823 0.030 0.000 1.058 229 V HN 0.400 nan 8.190 nan 0.000 0.440 230 V N 2.341 122.273 119.914 0.030 0.000 2.506 230 V HA -0.036 4.084 4.120 0.000 0.000 0.296 230 V C 0.520 176.589 176.094 -0.042 0.000 1.004 230 V CA 0.405 62.708 62.300 0.005 0.000 1.150 230 V CB -0.645 31.207 31.823 0.049 0.000 0.911 230 V HN 0.838 nan 8.190 nan 0.000 0.476 231 D N 4.637 124.994 120.400 -0.072 0.000 2.525 231 D HA 0.193 4.833 4.640 0.000 0.000 0.235 231 D C 1.160 177.426 176.300 -0.057 0.000 1.137 231 D CA 1.620 55.569 54.000 -0.086 0.000 0.868 231 D CB 1.014 41.771 40.800 -0.072 0.000 1.180 231 D HN 1.030 nan 8.370 nan 0.000 0.465 232 G N 1.092 109.853 108.800 -0.064 0.000 2.212 232 G HA2 -0.164 3.796 3.960 0.000 0.000 0.255 232 G HA3 -0.164 3.796 3.960 0.000 0.000 0.255 232 G C -0.203 174.686 174.900 -0.019 0.000 1.062 232 G CA 0.000 45.080 45.100 -0.033 0.000 0.815 232 G HN 0.462 nan 8.290 nan 0.000 0.497 233 V N 0.287 120.165 119.914 -0.059 0.000 2.733 233 V HA 0.448 4.568 4.120 0.000 0.000 0.306 233 V C -0.126 175.899 176.094 -0.114 0.000 1.084 233 V CA -1.602 60.692 62.300 -0.011 0.000 0.905 233 V CB 1.925 33.821 31.823 0.122 0.000 1.010 233 V HN 0.321 nan 8.190 nan 0.000 0.424 234 N N 2.352 121.102 118.700 0.084 0.000 2.530 234 N HA 0.440 5.180 4.740 0.000 0.000 0.277 234 N C -0.715 175.020 175.510 0.374 0.000 1.168 234 N CA -0.087 53.065 53.050 0.169 0.000 0.979 234 N CB 0.782 39.443 38.487 0.289 0.000 1.141 234 N HN 0.770 nan 8.380 nan 0.000 0.459 235 H N -0.120 119.121 119.070 0.285 0.000 2.759 235 H HA 0.203 4.759 4.556 0.000 0.000 0.354 235 H C -0.453 174.999 175.328 0.208 0.000 1.074 235 H CA -0.812 55.376 56.048 0.234 0.000 1.226 235 H CB 2.459 32.433 29.762 0.354 0.000 1.648 235 H HN 0.220 nan 8.280 nan 0.000 0.529 236 K N 3.135 123.672 120.400 0.229 0.000 2.297 236 K HA 0.185 4.505 4.320 0.000 0.000 0.286 236 K C -0.966 175.821 176.600 0.311 0.000 1.053 236 K CA -0.576 55.849 56.287 0.231 0.000 0.940 236 K CB 0.773 33.397 32.500 0.206 0.000 1.019 236 K HN 0.303 nan 8.250 nan 0.000 0.475 237 L N 3.421 124.797 121.223 0.254 0.000 2.334 237 L HA 0.319 4.659 4.340 0.000 0.000 0.275 237 L C -0.979 175.995 176.870 0.174 0.000 1.036 237 L CA 0.033 54.995 54.840 0.204 0.000 0.807 237 L CB 1.650 43.713 42.059 0.007 0.000 1.231 237 L HN 0.630 nan 8.230 nan 0.000 0.438 238 D N 3.146 123.632 120.400 0.143 0.000 2.378 238 D HA 0.414 5.054 4.640 0.000 0.000 0.265 238 D C -1.198 175.099 176.300 -0.005 0.000 1.229 238 D CA -0.231 53.766 54.000 -0.004 0.000 0.914 238 D CB 0.839 41.515 40.800 -0.208 0.000 1.140 238 D HN 0.248 nan 8.370 nan 0.000 0.516 239 V N 1.473 121.381 119.914 -0.010 0.000 3.109 239 V HA 0.471 4.591 4.120 0.000 0.000 0.317 239 V C 1.217 177.297 176.094 -0.023 0.000 1.074 239 V CA -0.709 61.584 62.300 -0.011 0.000 1.033 239 V CB 1.715 33.526 31.823 -0.020 0.000 1.111 239 V HN 0.652 nan 8.190 nan 0.000 0.458 240 T N -2.450 112.094 114.554 -0.018 0.000 3.540 240 T HA 0.063 4.413 4.350 0.000 0.000 0.269 240 T C 1.269 175.959 174.700 -0.017 0.000 1.481 240 T CA 0.165 62.253 62.100 -0.020 0.000 1.224 240 T CB -0.578 68.280 68.868 -0.016 0.000 1.192 240 T HN 0.939 nan 8.240 nan 0.000 0.756 241 T N -0.527 114.016 114.554 -0.018 0.000 2.882 241 T HA -0.244 4.106 4.350 0.000 0.000 0.268 241 T C 2.137 176.831 174.700 -0.010 0.000 1.104 241 T CA 1.167 63.258 62.100 -0.015 0.000 1.118 241 T CB -0.636 68.225 68.868 -0.012 0.000 0.831 241 T HN 0.656 nan 8.240 nan 0.000 0.529 242 A N 2.013 124.827 122.820 -0.011 0.000 1.858 242 A HA -0.050 4.270 4.320 0.000 0.000 0.216 242 A C 2.703 180.284 177.584 -0.006 0.000 1.190 242 A CA 2.352 54.385 52.037 -0.008 0.000 0.617 242 A CB -1.236 17.758 19.000 -0.009 0.000 0.827 242 A HN 0.740 nan 8.150 nan 0.000 0.443 243 T N -5.193 109.357 114.554 -0.006 0.000 3.040 243 T HA 0.292 4.642 4.350 0.000 0.000 0.250 243 T C 0.318 175.014 174.700 -0.007 0.000 1.058 243 T CA 0.272 62.369 62.100 -0.005 0.000 0.988 243 T CB -0.620 68.246 68.868 -0.002 0.000 0.993 243 T HN 0.323 nan 8.240 nan 0.000 0.519 244 c N 0.897 119.491 118.600 -0.010 0.000 2.667 244 c HA 0.814 5.384 4.570 0.000 0.000 0.323 244 c C -0.077 174.003 174.090 -0.018 0.000 1.214 244 c CA -0.489 55.831 56.329 -0.014 0.000 1.721 244 c CB 1.897 44.399 42.510 -0.014 0.000 2.275 244 c HN 0.454 nan 8.230 nan 0.000 0.491 245 T N 2.273 116.812 114.554 -0.025 0.000 2.879 245 T HA 0.528 4.878 4.350 0.000 0.000 0.290 245 T C -1.036 173.635 174.700 -0.049 0.000 0.993 245 T CA -0.071 62.011 62.100 -0.030 0.000 0.975 245 T CB 0.901 69.757 68.868 -0.019 0.000 0.981 245 T HN 0.582 nan 8.240 nan 0.000 0.439 246 I N 4.969 125.498 120.570 -0.069 0.000 2.433 246 I HA 0.661 4.831 4.170 0.000 0.000 0.292 246 I C -0.667 175.368 176.117 -0.138 0.000 1.001 246 I CA -0.895 60.347 61.300 -0.097 0.000 1.119 246 I CB 0.746 38.678 38.000 -0.113 0.000 1.289 246 I HN 0.592 nan 8.210 nan 0.000 0.438 247 R N 5.114 125.538 120.500 -0.127 0.000 2.750 247 R HA 0.364 4.704 4.340 0.000 0.000 0.281 247 R C -1.247 174.994 176.300 -0.099 0.000 0.972 247 R CA -0.859 55.154 56.100 -0.147 0.000 0.912 247 R CB 1.340 31.555 30.300 -0.142 0.000 1.187 247 R HN 0.632 nan 8.270 nan 0.000 0.464 248 N N 2.177 120.809 118.700 -0.114 0.000 2.439 248 N HA 0.174 4.914 4.740 0.000 0.000 0.243 248 N C -1.004 174.538 175.510 0.054 0.000 1.088 248 N CA -0.445 52.618 53.050 0.021 0.000 0.940 248 N CB 0.582 39.028 38.487 -0.070 0.000 1.180 248 N HN 0.487 nan 8.380 nan 0.000 0.505 249 c N 3.086 121.764 118.600 0.130 0.000 2.376 249 c HA 0.469 5.039 4.570 0.000 0.000 0.335 249 c C 0.075 174.318 174.090 0.255 0.000 1.229 249 c CA -1.063 55.383 56.329 0.195 0.000 1.867 249 c CB 1.044 43.701 42.510 0.246 0.000 2.319 249 c HN 0.530 nan 8.230 nan 0.000 0.515 250 K N 2.182 122.686 120.400 0.174 0.000 2.235 250 K HA 0.368 4.688 4.320 0.000 0.000 0.266 250 K C -0.168 176.405 176.600 -0.044 0.000 0.980 250 K CA -0.366 55.951 56.287 0.051 0.000 0.849 250 K CB 2.176 34.649 32.500 -0.045 0.000 1.098 250 K HN 0.745 nan 8.250 nan 0.000 0.445 251 K N 2.351 122.605 120.400 -0.244 0.000 2.627 251 K HA 0.457 4.777 4.320 0.000 0.000 0.269 251 K C 0.044 176.360 176.600 -0.473 0.000 1.029 251 K CA -0.327 55.551 56.287 -0.681 0.000 1.026 251 K CB 0.490 32.447 32.500 -0.904 0.000 1.350 251 K HN 0.429 nan 8.250 nan 0.000 0.506 252 L N -2.156 118.755 121.223 -0.519 0.000 2.041 252 L HA 0.147 4.487 4.340 0.000 0.000 0.318 252 L C -0.721 175.978 176.870 -0.287 0.000 0.540 252 L CA 0.825 55.468 54.840 -0.329 0.000 1.201 252 L CB -0.782 41.113 42.059 -0.273 0.000 1.691 252 L HN 0.814 nan 8.230 nan 0.000 0.332 253 G N 1.866 110.529 108.800 -0.229 0.000 2.341 253 G HA2 0.343 4.303 3.960 0.000 0.000 0.231 253 G HA3 0.343 4.303 3.960 0.000 0.000 0.231 253 G C -2.683 172.113 174.900 -0.173 0.000 1.206 253 G CA 0.285 45.284 45.100 -0.168 0.000 0.865 253 G HN 0.429 nan 8.290 nan 0.000 0.515 254 P HA 0.377 nan 4.420 nan 0.000 0.301 254 P C -0.301 176.973 177.300 -0.043 0.000 1.309 254 P CA -0.876 62.173 63.100 -0.086 0.000 0.782 254 P CB 0.943 32.605 31.700 -0.064 0.000 1.282 255 R N 1.361 121.853 120.500 -0.013 0.000 2.343 255 R HA 0.200 4.540 4.340 0.000 0.000 0.320 255 R C -0.080 176.232 176.300 0.019 0.000 0.956 255 R CA -0.306 55.801 56.100 0.011 0.000 0.836 255 R CB 0.960 31.279 30.300 0.032 0.000 1.151 255 R HN 0.433 nan 8.270 nan 0.000 0.450 256 E N 2.565 122.772 120.200 0.011 0.000 2.303 256 E HA 0.086 4.436 4.350 0.000 0.000 0.211 256 E C 0.032 176.641 176.600 0.014 0.000 1.223 256 E CA 0.028 56.439 56.400 0.018 0.000 1.344 256 E CB 0.107 29.810 29.700 0.005 0.000 1.299 256 E HN 0.454 nan 8.360 nan 0.000 0.441 257 N N -0.621 118.100 118.700 0.036 0.000 2.936 257 N HA -0.004 4.736 4.740 0.000 0.000 0.165 257 N C 0.550 176.134 175.510 0.123 0.000 1.621 257 N CA -0.429 52.654 53.050 0.055 0.000 1.214 257 N CB -0.162 38.326 38.487 0.001 0.000 0.959 257 N HN 0.041 nan 8.380 nan 0.000 0.573 258 V N 1.425 121.405 119.914 0.110 0.000 3.221 258 V HA 0.121 4.241 4.120 0.000 0.000 0.253 258 V C -0.226 175.945 176.094 0.129 0.000 1.630 258 V CA 1.083 63.459 62.300 0.126 0.000 1.549 258 V CB 0.126 32.007 31.823 0.097 0.000 1.018 258 V HN 0.698 nan 8.190 nan 0.000 0.534 259 A N 5.449 128.353 122.820 0.138 0.000 3.044 259 A HA 0.523 4.843 4.320 0.000 0.000 0.289 259 A C -0.784 176.874 177.584 0.124 0.000 1.236 259 A CA -0.202 51.910 52.037 0.125 0.000 0.871 259 A CB 0.550 19.631 19.000 0.135 0.000 1.424 259 A HN 1.182 nan 8.150 nan 0.000 0.564 260 V N 2.798 122.779 119.914 0.111 0.000 2.475 260 V HA -0.007 4.113 4.120 0.000 0.000 0.292 260 V C 0.369 176.526 176.094 0.106 0.000 1.003 260 V CA 1.090 63.457 62.300 0.111 0.000 1.120 260 V CB -0.318 31.566 31.823 0.101 0.000 0.937 260 V HN 0.592 nan 8.190 nan 0.000 0.476 261 I N 4.863 125.503 120.570 0.118 0.000 2.321 261 I HA 0.317 4.487 4.170 0.000 0.000 0.291 261 I C 0.096 176.279 176.117 0.110 0.000 0.998 261 I CA -0.430 60.932 61.300 0.103 0.000 1.227 261 I CB 1.493 39.555 38.000 0.102 0.000 1.368 261 I HN 0.546 nan 8.210 nan 0.000 0.466 262 Q N 6.128 125.984 119.800 0.093 0.000 2.296 262 Q HA 0.414 4.754 4.340 0.000 0.000 0.257 262 Q C -1.190 174.855 176.000 0.076 0.000 0.942 262 Q CA -0.392 55.471 55.803 0.100 0.000 0.939 262 Q CB 1.398 30.194 28.738 0.097 0.000 1.198 262 Q HN 0.504 nan 8.270 nan 0.000 0.429 263 V N 3.240 123.201 119.914 0.078 0.000 2.435 263 V HA 0.963 5.083 4.120 0.000 0.000 0.290 263 V C 0.496 176.582 176.094 -0.014 0.000 1.030 263 V CA -0.031 62.281 62.300 0.020 0.000 0.881 263 V CB 0.638 32.440 31.823 -0.035 0.000 0.983 263 V HN 0.967 nan 8.190 nan 0.000 0.445 264 G N 2.546 111.302 108.800 -0.073 0.000 2.662 264 G HA2 0.436 4.396 3.960 0.000 0.000 0.686 264 G HA3 0.436 4.396 3.960 0.000 0.000 0.686 264 G C 0.394 175.195 174.900 -0.166 0.000 1.271 264 G CA -0.343 44.608 45.100 -0.247 0.000 0.816 264 G HN 2.160 nan 8.290 nan 0.000 0.608 265 G N -0.038 108.542 108.800 -0.367 0.000 2.660 265 G HA2 0.121 4.081 3.960 0.000 0.000 0.321 265 G HA3 0.121 4.081 3.960 0.000 0.000 0.321 265 G C 1.054 175.986 174.900 0.054 0.000 1.246 265 G CA 2.148 47.169 45.100 -0.132 0.000 1.000 265 G HN 2.576 nan 8.290 nan 0.000 0.550 266 S N 1.434 117.232 115.700 0.163 0.000 2.440 266 S HA 0.431 4.901 4.470 0.000 0.000 0.142 266 S C -0.667 174.005 174.600 0.120 0.000 1.578 266 S CA 0.576 58.839 58.200 0.106 0.000 1.260 266 S CB 0.024 63.273 63.200 0.081 0.000 1.407 266 S HN 1.107 nan 8.310 nan 0.000 0.392 267 D N 2.331 122.804 120.400 0.122 0.000 2.348 267 D HA 0.396 5.036 4.640 0.000 0.000 0.253 267 D C -0.014 176.325 176.300 0.065 0.000 1.161 267 D CA -0.334 53.734 54.000 0.112 0.000 0.876 267 D CB 1.295 42.168 40.800 0.121 0.000 1.160 267 D HN 0.183 nan 8.370 nan 0.000 0.459 268 V N 2.669 122.610 119.914 0.046 0.000 2.876 268 V HA 0.461 4.581 4.120 0.000 0.000 0.312 268 V C 0.042 176.149 176.094 0.022 0.000 1.085 268 V CA -0.912 61.406 62.300 0.030 0.000 0.945 268 V CB 1.925 33.760 31.823 0.020 0.000 1.017 268 V HN 0.545 nan 8.190 nan 0.000 0.428 269 L N 2.505 123.743 121.223 0.025 0.000 2.354 269 L HA 0.715 5.055 4.340 0.000 0.000 0.264 269 L C -1.254 175.627 176.870 0.019 0.000 1.008 269 L CA -0.689 54.165 54.840 0.024 0.000 0.819 269 L CB 2.469 44.550 42.059 0.036 0.000 1.339 269 L HN 0.536 nan 8.230 nan 0.000 0.420 270 D N 2.321 122.732 120.400 0.018 0.000 2.400 270 D HA 0.189 4.829 4.640 0.000 0.000 0.272 270 D C 1.241 177.554 176.300 0.022 0.000 1.220 270 D CA -0.252 53.757 54.000 0.015 0.000 0.897 270 D CB 1.228 42.032 40.800 0.007 0.000 1.134 270 D HN 0.490 nan 8.370 nan 0.000 0.507 271 I N -0.918 119.668 120.570 0.027 0.000 2.423 271 I HA -0.134 4.036 4.170 0.000 0.000 0.254 271 I C 0.558 176.694 176.117 0.032 0.000 1.151 271 I CA 0.894 62.218 61.300 0.040 0.000 1.421 271 I CB -0.923 37.099 38.000 0.035 0.000 1.079 271 I HN 0.028 nan 8.210 nan 0.000 0.431 272 T N 0.084 114.647 114.554 0.015 0.000 2.799 272 T HA 0.510 4.860 4.350 0.000 0.000 0.296 272 T C 1.126 175.832 174.700 0.009 0.000 0.947 272 T CA 0.010 62.114 62.100 0.006 0.000 1.141 272 T CB 1.697 70.562 68.868 -0.004 0.000 0.891 272 T HN 0.345 nan 8.240 nan 0.000 0.533 273 A N 2.760 125.585 122.820 0.009 0.000 2.119 273 A HA 0.083 4.403 4.320 0.000 0.000 0.217 273 A C 1.280 178.859 177.584 -0.008 0.000 1.153 273 A CA 0.622 52.661 52.037 0.004 0.000 0.692 273 A CB -0.497 18.504 19.000 0.002 0.000 0.799 273 A HN 0.983 nan 8.150 nan 0.000 0.458 274 D N -0.890 119.504 120.400 -0.011 0.000 2.469 274 D HA 0.278 4.918 4.640 0.000 0.000 0.278 274 D C -2.166 174.128 176.300 -0.011 0.000 1.231 274 D CA -0.910 53.081 54.000 -0.014 0.000 1.075 274 D CB 0.354 41.142 40.800 -0.020 0.000 1.121 274 D HN 0.102 nan 8.370 nan 0.000 0.571 275 P HA 0.143 nan 4.420 nan 0.000 0.308 275 P C 0.828 178.123 177.300 -0.009 0.000 1.311 275 P CA 0.546 63.641 63.100 -0.009 0.000 1.044 275 P CB 0.740 32.435 31.700 -0.009 0.000 1.561 276 T N -3.691 110.856 114.554 -0.011 0.000 2.976 276 T HA 0.091 4.441 4.350 0.000 0.000 0.257 276 T C 0.996 175.689 174.700 -0.011 0.000 1.051 276 T CA 0.990 63.083 62.100 -0.011 0.000 1.141 276 T CB -0.881 67.978 68.868 -0.014 0.000 0.881 276 T HN -0.099 nan 8.240 nan 0.000 0.461 277 T N 1.837 116.384 114.554 -0.012 0.000 2.929 277 T HA 0.705 5.055 4.350 0.000 0.000 0.284 277 T C -0.906 173.789 174.700 -0.007 0.000 1.014 277 T CA -0.470 61.623 62.100 -0.011 0.000 1.051 277 T CB 1.390 70.249 68.868 -0.016 0.000 1.028 277 T HN 0.466 nan 8.240 nan 0.000 0.485 278 A N 4.258 127.074 122.820 -0.006 0.000 2.457 278 A HA 0.685 5.005 4.320 0.000 0.000 0.283 278 A C -2.829 174.754 177.584 -0.002 0.000 1.166 278 A CA -1.297 50.739 52.037 -0.002 0.000 0.740 278 A CB 0.832 19.833 19.000 0.000 0.000 1.181 278 A HN 0.554 nan 8.150 nan 0.000 0.446 279 P HA 0.521 nan 4.420 nan 0.000 0.303 279 P C -1.389 175.915 177.300 0.006 0.000 1.350 279 P CA -0.372 62.727 63.100 -0.002 0.000 0.880 279 P CB 1.718 33.413 31.700 -0.009 0.000 1.018 280 Q N 1.916 121.720 119.800 0.006 0.000 2.394 280 Q HA 0.364 4.704 4.340 0.000 0.000 0.259 280 Q C 0.159 176.165 176.000 0.011 0.000 1.021 280 Q CA -0.083 55.727 55.803 0.012 0.000 0.805 280 Q CB 1.818 30.562 28.738 0.011 0.000 1.226 280 Q HN 0.565 nan 8.270 nan 0.000 0.476 281 T N -1.648 112.916 114.554 0.017 0.000 2.948 281 T HA 0.403 4.753 4.350 0.000 0.000 0.285 281 T C 0.962 175.677 174.700 0.025 0.000 1.019 281 T CA -0.713 61.398 62.100 0.018 0.000 1.013 281 T CB 1.491 70.370 68.868 0.018 0.000 1.117 281 T HN 0.223 nan 8.240 nan 0.000 0.533 282 E N 0.655 120.872 120.200 0.028 0.000 2.152 282 E HA -0.070 4.280 4.350 0.000 0.000 0.192 282 E C 1.718 178.346 176.600 0.047 0.000 0.983 282 E CA 0.621 57.042 56.400 0.034 0.000 0.818 282 E CB -0.052 29.669 29.700 0.035 0.000 0.758 282 E HN 0.555 nan 8.360 nan 0.000 0.467 283 R N 0.518 121.049 120.500 0.052 0.000 2.535 283 R HA 0.182 4.522 4.340 0.000 0.000 0.233 283 R C 0.795 177.135 176.300 0.067 0.000 1.202 283 R CA 0.059 56.200 56.100 0.067 0.000 1.205 283 R CB -0.803 29.538 30.300 0.068 0.000 1.153 283 R HN 0.090 nan 8.270 nan 0.000 0.512 284 M N 2.053 121.687 119.600 0.057 0.000 1.949 284 M HA 0.293 4.773 4.480 0.000 0.000 0.234 284 M C -0.896 175.434 176.300 0.051 0.000 0.855 284 M CA -0.376 54.958 55.300 0.056 0.000 0.800 284 M CB 0.952 33.580 32.600 0.047 0.000 1.697 284 M HN 0.110 nan 8.290 nan 0.000 0.357 285 M N 1.314 120.948 119.600 0.057 0.000 2.494 285 M HA 0.668 5.148 4.480 0.000 0.000 0.300 285 M C -0.898 175.430 176.300 0.047 0.000 1.189 285 M CA -0.614 54.713 55.300 0.045 0.000 0.982 285 M CB 1.817 34.444 32.600 0.045 0.000 1.534 285 M HN 0.607 nan 8.290 nan 0.000 0.488 286 R N 1.629 122.149 120.500 0.032 0.000 2.604 286 R HA 0.729 5.069 4.340 0.000 0.000 0.281 286 R C -2.271 174.041 176.300 0.019 0.000 1.020 286 R CA -0.531 55.590 56.100 0.035 0.000 0.899 286 R CB 1.965 32.286 30.300 0.035 0.000 1.205 286 R HN 0.993 nan 8.270 nan 0.000 0.450 287 I N 2.700 123.283 120.570 0.021 0.000 2.569 287 I HA 0.268 4.438 4.170 0.000 0.000 0.296 287 I C -0.440 175.681 176.117 0.006 0.000 1.028 287 I CA -1.241 60.063 61.300 0.008 0.000 1.082 287 I CB 2.208 40.209 38.000 0.002 0.000 1.264 287 I HN 0.541 nan 8.210 nan 0.000 0.429 288 N N 5.757 124.458 118.700 0.001 0.000 2.411 288 N HA 0.042 4.782 4.740 0.000 0.000 0.259 288 N C -0.735 174.777 175.510 0.004 0.000 1.103 288 N CA -0.265 52.792 53.050 0.011 0.000 0.954 288 N CB 1.189 39.679 38.487 0.005 0.000 1.085 288 N HN 0.509 nan 8.380 nan 0.000 0.485 289 W N 5.574 126.774 121.300 -0.167 0.000 2.308 289 W HA 0.065 4.725 4.660 0.000 0.000 0.324 289 W C -0.201 176.215 176.519 -0.172 0.000 1.387 289 W CA 0.137 57.342 57.345 -0.234 0.000 1.250 289 W CB 0.673 29.958 29.460 -0.291 0.000 1.257 289 W HN 0.497 nan 8.180 nan 0.000 0.554 290 K N 3.796 123.685 120.400 -0.851 0.000 2.572 290 K HA 0.236 4.556 4.320 0.000 0.000 0.234 290 K C -0.134 175.767 176.600 -1.164 0.000 1.374 290 K CA 0.222 56.100 56.287 -0.683 0.000 0.771 290 K CB 0.206 32.496 32.500 -0.350 0.000 1.738 290 K HN 0.227 nan 8.250 nan 0.000 0.388 291 K N -0.267 119.559 120.400 -0.957 0.000 2.482 291 K HA 0.190 4.510 4.320 0.000 0.000 0.257 291 K C 0.762 176.958 176.600 -0.674 0.000 0.969 291 K CA -0.471 55.336 56.287 -0.800 0.000 0.842 291 K CB 1.053 33.397 32.500 -0.259 0.000 1.359 291 K HN 0.158 nan 8.250 nan 0.000 0.441 292 W N -0.147 120.880 121.300 -0.454 0.000 2.388 292 W HA -0.093 4.567 4.660 0.000 0.000 0.294 292 W C 1.619 178.139 176.519 0.001 0.000 1.212 292 W CA 0.380 57.598 57.345 -0.211 0.000 1.271 292 W CB -0.031 29.351 29.460 -0.130 0.000 1.126 292 W HN 0.707 nan 8.180 nan 0.000 0.535 293 W N 0.349 121.787 121.300 0.230 0.000 2.338 293 W HA -0.295 4.365 4.660 0.000 0.000 0.304 293 W C 2.669 179.441 176.519 0.422 0.000 1.212 293 W CA 1.860 59.386 57.345 0.303 0.000 1.264 293 W CB -0.692 28.897 29.460 0.216 0.000 1.142 293 W HN -0.097 nan 8.180 nan 0.000 0.512 294 Q N 0.264 120.294 119.800 0.382 0.000 2.084 294 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 294 Q C 1.885 178.009 176.000 0.207 0.000 0.978 294 Q CA 2.496 58.431 55.803 0.220 0.000 0.844 294 Q CB -0.714 28.011 28.738 -0.022 0.000 0.898 294 Q HN 0.143 nan 8.270 nan 0.000 0.426 295 V N 0.274 120.234 119.914 0.076 0.000 2.252 295 V HA -0.274 3.846 4.120 0.000 0.000 0.249 295 V C 2.023 178.155 176.094 0.064 0.000 1.056 295 V CA 2.190 64.486 62.300 -0.006 0.000 1.022 295 V CB -0.798 30.939 31.823 -0.143 0.000 0.641 295 V HN 0.363 nan 8.190 nan 0.000 0.445 296 F N -1.274 118.770 119.950 0.158 0.000 2.134 296 F HA -0.176 4.351 4.527 0.000 0.000 0.299 296 F C 2.313 178.140 175.800 0.045 0.000 1.097 296 F CA 1.891 59.936 58.000 0.075 0.000 1.264 296 F CB -0.750 38.198 39.000 -0.088 0.000 1.001 296 F HN 0.084 nan 8.300 nan 0.000 0.479 297 Y N 0.240 120.707 120.300 0.278 0.000 2.128 297 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 297 Y C 2.671 178.622 175.900 0.086 0.000 1.154 297 Y CA 2.067 60.265 58.100 0.164 0.000 1.149 297 Y CB -1.247 37.309 38.460 0.160 0.000 0.976 297 Y HN -0.051 nan 8.280 nan 0.000 0.505 298 T N -0.691 114.022 114.554 0.265 0.000 2.708 298 T HA -0.181 4.169 4.350 0.000 0.000 0.266 298 T C 2.124 176.971 174.700 0.244 0.000 1.037 298 T CA 1.555 63.800 62.100 0.242 0.000 1.146 298 T CB -0.754 68.258 68.868 0.241 0.000 0.865 298 T HN 0.097 nan 8.240 nan 0.000 0.435 299 V N 1.142 121.164 119.914 0.181 0.000 2.332 299 V HA -0.166 3.954 4.120 0.000 0.000 0.248 299 V C 2.606 178.806 176.094 0.176 0.000 1.055 299 V CA 1.423 63.832 62.300 0.182 0.000 1.038 299 V CB -0.664 31.242 31.823 0.138 0.000 0.651 299 V HN 0.315 nan 8.190 nan 0.000 0.450 300 V N -0.082 119.849 119.914 0.029 0.000 2.283 300 V HA -0.218 3.902 4.120 0.000 0.000 0.243 300 V C 2.396 178.485 176.094 -0.008 0.000 1.039 300 V CA 2.169 64.373 62.300 -0.160 0.000 1.016 300 V CB -0.630 30.883 31.823 -0.517 0.000 0.650 300 V HN 0.579 nan 8.190 nan 0.000 0.449 301 D N -0.992 119.379 120.400 -0.049 0.000 2.311 301 D HA -0.180 4.460 4.640 0.000 0.000 0.212 301 D C 0.763 176.842 176.300 -0.369 0.000 0.972 301 D CA 1.305 55.184 54.000 -0.203 0.000 0.887 301 D CB -0.011 40.602 40.800 -0.312 0.000 0.915 301 D HN 0.666 nan 8.370 nan 0.000 0.497 302 Y N -1.230 119.152 120.300 0.137 0.000 2.696 302 Y HA 0.136 4.686 4.550 0.000 0.000 0.255 302 Y C 1.621 177.619 175.900 0.164 0.000 1.103 302 Y CA -0.552 57.633 58.100 0.141 0.000 1.126 302 Y CB 0.697 39.221 38.460 0.108 0.000 1.197 302 Y HN -0.247 nan 8.280 nan 0.000 0.574 303 V N -0.298 119.807 119.914 0.318 0.000 2.287 303 V HA -0.353 3.767 4.120 0.000 0.000 0.248 303 V C 1.824 178.080 176.094 0.272 0.000 1.053 303 V CA 2.188 64.659 62.300 0.285 0.000 1.027 303 V CB -0.315 31.713 31.823 0.342 0.000 0.646 303 V HN 0.576 nan 8.190 nan 0.000 0.447 304 N N -0.057 118.851 118.700 0.347 0.000 2.188 304 N HA -0.150 4.590 4.740 0.000 0.000 0.184 304 N C 1.950 177.569 175.510 0.180 0.000 1.018 304 N CA 1.166 54.375 53.050 0.266 0.000 0.858 304 N CB -0.349 38.321 38.487 0.306 0.000 0.989 304 N HN 0.500 nan 8.380 nan 0.000 0.426 305 Q N 0.968 120.901 119.800 0.222 0.000 2.084 305 Q HA 0.006 4.346 4.340 0.000 0.000 0.202 305 Q C 2.333 178.411 176.000 0.130 0.000 0.978 305 Q CA 0.790 56.696 55.803 0.172 0.000 0.844 305 Q CB -0.315 28.547 28.738 0.206 0.000 0.898 305 Q HN 0.482 nan 8.270 nan 0.000 0.426 306 I N 0.258 120.920 120.570 0.153 0.000 2.252 306 I HA -0.228 3.942 4.170 0.000 0.000 0.245 306 I C 2.106 178.295 176.117 0.120 0.000 1.102 306 I CA 0.602 61.979 61.300 0.127 0.000 1.385 306 I CB -0.240 37.845 38.000 0.142 0.000 1.064 306 I HN 0.135 nan 8.210 nan 0.000 0.414 307 I N 0.614 121.243 120.570 0.099 0.000 2.252 307 I HA -0.292 3.878 4.170 0.000 0.000 0.245 307 I C 2.567 178.742 176.117 0.096 0.000 1.102 307 I CA 1.550 62.880 61.300 0.050 0.000 1.385 307 I CB -1.162 36.783 38.000 -0.091 0.000 1.064 307 I HN 0.425 nan 8.210 nan 0.000 0.414 308 Q N 0.867 120.712 119.800 0.075 0.000 2.226 308 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 308 Q C 1.996 178.049 176.000 0.089 0.000 0.975 308 Q CA 1.590 57.437 55.803 0.074 0.000 0.866 308 Q CB 0.069 28.842 28.738 0.059 0.000 0.915 308 Q HN 0.492 nan 8.270 nan 0.000 0.440 309 A N 0.299 123.176 122.820 0.096 0.000 2.235 309 A HA -0.001 4.319 4.320 0.000 0.000 0.208 309 A C 1.495 179.142 177.584 0.105 0.000 1.172 309 A CA 0.762 52.850 52.037 0.086 0.000 0.786 309 A CB -0.278 18.767 19.000 0.076 0.000 0.804 309 A HN 0.618 nan 8.150 nan 0.000 0.479 310 M N -4.298 115.394 119.600 0.153 0.000 2.586 310 M HA 0.604 5.084 4.480 0.000 0.000 0.150 310 M C 0.269 176.676 176.300 0.179 0.000 1.550 310 M CA 0.375 55.783 55.300 0.179 0.000 1.553 310 M CB 0.467 33.230 32.600 0.271 0.000 0.785 310 M HN 0.201 nan 8.290 nan 0.000 0.609 311 S N 1.711 117.593 115.700 0.304 0.000 2.685 311 S HA 0.033 4.503 4.470 0.000 0.000 0.857 311 S C -0.585 174.051 174.600 0.060 0.000 0.752 311 S CA -0.051 58.304 58.200 0.258 0.000 1.596 311 S CB -0.434 62.852 63.200 0.143 0.000 1.147 311 S HN 0.838 nan 8.310 nan 0.000 0.347 312 K N 3.504 123.901 120.400 -0.005 0.000 2.159 312 K HA 0.463 4.783 4.320 0.000 0.000 0.242 312 K C 0.941 177.494 176.600 -0.079 0.000 1.043 312 K CA 0.361 56.490 56.287 -0.264 0.000 0.856 312 K CB 0.191 32.481 32.500 -0.350 0.000 1.072 312 K HN 0.781 nan 8.250 nan 0.000 0.514 313 R N -1.720 118.728 120.500 -0.087 0.000 2.532 313 R HA -0.087 4.253 4.340 0.000 0.000 0.418 313 R C -0.768 175.513 176.300 -0.031 0.000 0.344 313 R CA 0.896 56.977 56.100 -0.031 0.000 1.412 313 R CB -1.594 28.704 30.300 -0.003 0.000 1.938 313 R HN 0.675 nan 8.270 nan 0.000 0.259 314 S N 1.061 116.729 115.700 -0.054 0.000 2.497 314 S HA 0.283 4.753 4.470 0.000 0.000 0.176 314 S C 0.197 174.778 174.600 -0.031 0.000 1.445 314 S CA -0.473 57.713 58.200 -0.024 0.000 1.092 314 S CB 0.897 64.088 63.200 -0.015 0.000 1.216 314 S HN 0.320 nan 8.310 nan 0.000 0.486 315 R N 0.770 121.255 120.500 -0.024 0.000 2.452 315 R HA 0.166 4.506 4.340 0.000 0.000 0.361 315 R C -0.047 176.237 176.300 -0.026 0.000 0.918 315 R CA -0.042 56.039 56.100 -0.031 0.000 1.080 315 R CB -0.605 29.659 30.300 -0.059 0.000 1.471 315 R HN 0.324 nan 8.270 nan 0.000 0.633 316 S N 0.559 116.249 115.700 -0.016 0.000 2.650 316 S HA 0.320 4.790 4.470 0.000 0.000 0.219 316 S C 0.437 174.997 174.600 -0.068 0.000 0.960 316 S CA -0.253 57.931 58.200 -0.026 0.000 0.925 316 S CB -0.070 63.128 63.200 -0.003 0.000 0.775 316 S HN 0.394 nan 8.310 nan 0.000 0.525 317 L N 1.773 122.932 121.223 -0.107 0.000 2.342 317 L HA 0.480 4.820 4.340 0.000 0.000 0.271 317 L C 0.756 177.542 176.870 -0.141 0.000 1.008 317 L CA -1.110 53.626 54.840 -0.173 0.000 0.818 317 L CB 1.514 43.373 42.059 -0.332 0.000 1.296 317 L HN 0.063 nan 8.230 nan 0.000 0.427 318 N N 0.742 119.356 118.700 -0.144 0.000 2.022 318 N HA -0.118 4.622 4.740 0.000 0.000 0.194 318 N C 0.450 175.853 175.510 -0.178 0.000 1.057 318 N CA 1.065 54.029 53.050 -0.143 0.000 0.849 318 N CB -0.478 37.932 38.487 -0.129 0.000 1.044 318 N HN 0.631 nan 8.380 nan 0.000 0.424 319 S N -1.345 114.252 115.700 -0.173 0.000 2.503 319 S HA 0.769 5.239 4.470 0.000 0.000 0.301 319 S C -0.498 174.011 174.600 -0.152 0.000 1.087 319 S CA -0.892 57.210 58.200 -0.163 0.000 1.042 319 S CB 2.207 65.322 63.200 -0.143 0.000 1.043 319 S HN 0.460 nan 8.310 nan 0.000 0.489 320 A N 1.646 124.408 122.820 -0.096 0.000 3.245 320 A HA 0.683 5.003 4.320 0.000 0.000 0.282 320 A C 0.871 178.512 177.584 0.094 0.000 1.417 320 A CA -0.400 51.622 52.037 -0.025 0.000 1.149 320 A CB -1.037 18.023 19.000 0.099 0.000 1.155 320 A HN 1.309 nan 8.150 nan 0.000 0.602 321 A N 0.451 123.296 122.820 0.041 0.000 2.577 321 A HA 0.561 4.881 4.320 0.000 0.000 0.280 321 A C 0.153 177.855 177.584 0.197 0.000 1.331 321 A CA -0.677 51.421 52.037 0.102 0.000 0.935 321 A CB -0.848 18.177 19.000 0.041 0.000 1.082 321 A HN 0.563 nan 8.150 nan 0.000 0.525 322 F N -0.773 119.235 119.950 0.096 0.000 2.023 322 F HA -0.243 4.284 4.527 0.000 0.000 0.436 322 F C 0.429 176.308 175.800 0.132 0.000 0.764 322 F CA 1.529 59.597 58.000 0.113 0.000 1.010 322 F CB -0.228 38.827 39.000 0.092 0.000 0.809 322 F HN 0.476 nan 8.300 nan 0.000 0.537 323 Y N 4.286 124.691 120.300 0.175 0.000 2.420 323 Y HA 0.546 5.096 4.550 0.000 0.000 0.334 323 Y C -0.415 175.616 175.900 0.219 0.000 1.094 323 Y CA -0.913 57.269 58.100 0.138 0.000 1.126 323 Y CB 1.331 39.815 38.460 0.039 0.000 1.217 323 Y HN 0.501 nan 8.280 nan 0.000 0.462 324 Y N 0.000 120.325 120.300 0.042 0.000 2.660 324 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 324 Y CA 0.000 58.139 58.100 0.065 0.000 1.940 324 Y CB 0.000 38.467 38.460 0.011 0.000 1.050 324 Y HN 0.000 nan 8.280 nan 0.000 0.758