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 3i0e_1_A DATA FIRST_RESID 70 DATA SEQUENCE VYPQPKVLTP SRKDVLVVTP WLAPIVWEGT FNIDILNEQF RLQNTTIGLT DATA SEQUENCE VFAIKKYVAF LKLFLETAEK HFMVGHRVHY YVFTDQPAAV PRVTLGTGRQ DATA SEQUENCE LSVLEVGAXX XWQDVSMRRM EMISDFSERR FLSEVDYLVC VDVDMEFRDH DATA SEQUENCE VGVEILTPLF GTLHPSFYGS SREAFTYERR PQSQAYIPKD EGDFYYMGAF DATA SEQUENCE FGGSVQEVQR LTRACHQAMM VDQANGIEAV WHDESHLNKY LLRHKPTKVL DATA SEQUENCE SPEYLWDQQL LGWPAVLRKL RFTAVP 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 70 V HA 0.000 nan 4.120 nan 0.000 0.244 70 V C 0.000 176.015 176.094 -0.131 0.000 1.182 70 V CA 0.000 62.153 62.300 -0.244 0.000 1.235 70 V CB 0.000 31.739 31.823 -0.139 0.000 1.184 71 Y N 2.560 122.865 120.300 0.008 0.000 2.625 71 Y HA 0.925 5.438 4.550 -0.063 0.000 0.338 71 Y C -2.810 173.092 175.900 0.003 0.000 1.123 71 Y CA -2.830 55.273 58.100 0.006 0.000 1.046 71 Y CB 0.468 38.935 38.460 0.012 0.000 1.299 71 Y HN 0.458 nan 8.280 nan 0.000 0.464 72 P HA 0.053 nan 4.420 nan 0.000 0.264 72 P C -0.934 176.466 177.300 0.168 0.000 1.193 72 P CA -0.259 62.911 63.100 0.118 0.000 0.763 72 P CB 0.664 32.414 31.700 0.083 0.000 0.810 73 Q N 4.403 124.255 119.800 0.087 0.000 2.289 73 Q HA 0.101 4.403 4.340 -0.063 0.000 0.273 73 Q C -1.840 174.212 176.000 0.087 0.000 1.029 73 Q CA -1.523 54.336 55.803 0.092 0.000 0.896 73 Q CB 0.183 28.944 28.738 0.039 0.000 1.182 73 Q HN 0.326 nan 8.270 nan 0.000 0.385 74 P HA 0.085 nan 4.420 nan 0.000 0.269 74 P C -1.235 176.090 177.300 0.042 0.000 1.215 74 P CA 0.111 63.248 63.100 0.061 0.000 0.780 74 P CB 0.595 32.331 31.700 0.060 0.000 0.898 75 K N 1.905 122.321 120.400 0.027 0.000 2.367 75 K HA 0.197 4.479 4.320 -0.063 0.000 0.263 75 K C 1.043 177.652 176.600 0.016 0.000 1.000 75 K CA -0.746 55.553 56.287 0.019 0.000 0.891 75 K CB 1.773 34.280 32.500 0.011 0.000 1.117 75 K HN 0.078 nan 8.250 nan 0.000 0.443 76 V N 2.697 122.621 119.914 0.017 0.000 2.490 76 V HA -0.185 3.897 4.120 -0.063 0.000 0.250 76 V C 1.732 177.832 176.094 0.011 0.000 1.061 76 V CA 1.511 63.820 62.300 0.016 0.000 1.064 76 V CB -0.288 31.545 31.823 0.017 0.000 0.670 76 V HN 0.598 nan 8.190 nan 0.000 0.461 77 L N -0.324 120.904 121.223 0.008 0.000 2.629 77 L HA 0.151 4.453 4.340 -0.063 0.000 0.230 77 L C 0.215 177.085 176.870 0.001 0.000 1.151 77 L CA 0.265 55.108 54.840 0.005 0.000 0.924 77 L CB -0.192 41.869 42.059 0.004 0.000 1.137 77 L HN 0.266 nan 8.230 nan 0.000 0.457 78 T N 1.405 115.959 114.554 0.001 0.000 2.847 78 T HA 0.347 4.659 4.350 -0.063 0.000 0.291 78 T C -2.327 172.368 174.700 -0.007 0.000 0.998 78 T CA -1.116 60.981 62.100 -0.005 0.000 0.967 78 T CB 1.871 70.736 68.868 -0.006 0.000 0.954 78 T HN -0.081 nan 8.240 nan 0.000 0.441 79 P HA 0.107 nan 4.420 nan 0.000 0.267 79 P C 0.940 178.227 177.300 -0.022 0.000 1.200 79 P CA -0.177 62.914 63.100 -0.015 0.000 0.772 79 P CB 0.816 32.502 31.700 -0.023 0.000 0.855 80 S N 2.322 118.012 115.700 -0.018 0.000 2.406 80 S HA 0.003 4.435 4.470 -0.063 0.000 0.228 80 S C 0.774 175.345 174.600 -0.048 0.000 1.020 80 S CA 0.332 58.519 58.200 -0.022 0.000 0.965 80 S CB 0.009 63.209 63.200 -0.000 0.000 0.798 80 S HN 0.405 nan 8.310 nan 0.000 0.488 81 R N 0.166 120.626 120.500 -0.068 0.000 2.651 81 R HA 0.440 4.742 4.340 -0.063 0.000 0.278 81 R C -0.625 175.609 176.300 -0.109 0.000 1.010 81 R CA -0.401 55.629 56.100 -0.118 0.000 0.896 81 R CB 1.537 31.707 30.300 -0.218 0.000 1.211 81 R HN 0.158 nan 8.270 nan 0.000 0.456 82 K N 0.407 120.743 120.400 -0.106 0.000 2.358 82 K HA 0.019 4.301 4.320 -0.063 0.000 0.197 82 K C 0.321 176.861 176.600 -0.099 0.000 1.025 82 K CA 0.478 56.715 56.287 -0.084 0.000 1.104 82 K CB 0.542 33.006 32.500 -0.060 0.000 0.855 82 K HN 0.493 nan 8.250 nan 0.000 0.531 83 D N -0.013 120.295 120.400 -0.153 0.000 2.441 83 D HA -0.013 4.589 4.640 -0.063 0.000 0.210 83 D C 0.507 176.668 176.300 -0.232 0.000 1.102 83 D CA 0.008 53.912 54.000 -0.161 0.000 0.840 83 D CB 0.256 40.962 40.800 -0.156 0.000 0.990 83 D HN -0.011 nan 8.370 nan 0.000 0.505 84 V N -2.284 117.425 119.914 -0.342 0.000 3.114 84 V HA 0.549 4.631 4.120 -0.063 0.000 0.308 84 V C -0.837 175.107 176.094 -0.251 0.000 1.168 84 V CA -1.484 60.551 62.300 -0.442 0.000 1.015 84 V CB 2.113 33.166 31.823 -1.284 0.000 1.050 84 V HN -0.010 nan 8.190 nan 0.000 0.433 85 L N 3.140 124.340 121.223 -0.039 0.000 2.360 85 L HA 0.561 4.863 4.340 -0.063 0.000 0.276 85 L C 0.877 177.858 176.870 0.184 0.000 1.121 85 L CA 0.810 55.705 54.840 0.093 0.000 0.845 85 L CB 1.549 43.730 42.059 0.203 0.000 1.143 85 L HN 0.907 nan 8.230 nan 0.000 0.452 86 V N 3.366 123.361 119.914 0.136 0.000 3.528 86 V HA 0.407 4.489 4.120 -0.063 0.000 0.294 86 V C 0.115 176.291 176.094 0.137 0.000 1.404 86 V CA 0.169 62.602 62.300 0.221 0.000 1.065 86 V CB 0.309 32.225 31.823 0.154 0.000 0.904 86 V HN 0.490 nan 8.190 nan 0.000 0.435 87 V N 1.432 121.394 119.914 0.080 0.000 2.851 87 V HA 0.667 4.749 4.120 -0.063 0.000 0.307 87 V C 0.223 176.287 176.094 -0.050 0.000 1.129 87 V CA 0.480 62.780 62.300 -0.000 0.000 0.932 87 V CB 2.348 34.169 31.823 -0.004 0.000 1.024 87 V HN 0.662 nan 8.190 nan 0.000 0.426 88 T N 4.154 118.576 114.554 -0.220 0.000 2.813 88 T HA 0.406 4.718 4.350 -0.063 0.000 0.297 88 T C -1.829 172.657 174.700 -0.356 0.000 1.036 88 T CA -0.997 60.856 62.100 -0.411 0.000 1.044 88 T CB 1.091 69.209 68.868 -1.249 0.000 0.993 88 T HN 0.562 nan 8.240 nan 0.000 0.535 89 P HA 0.061 nan 4.420 nan 0.000 0.228 89 P C 0.469 177.854 177.300 0.142 0.000 1.151 89 P CA 0.662 63.778 63.100 0.025 0.000 0.770 89 P CB -0.297 31.490 31.700 0.145 0.000 0.786 90 W N -1.513 119.854 121.300 0.112 0.000 3.223 90 W HA 0.502 5.122 4.660 -0.067 0.000 0.389 90 W C -0.183 176.393 176.519 0.095 0.000 1.118 90 W CA -0.577 56.823 57.345 0.091 0.000 1.902 90 W CB -0.908 28.602 29.460 0.084 0.000 1.094 90 W HN -0.329 nan 8.180 nan 0.000 0.666 91 L N 0.585 121.757 121.223 -0.085 0.000 3.717 91 L HA -0.253 4.049 4.340 -0.063 0.000 0.411 91 L C 0.540 177.382 176.870 -0.046 0.000 1.233 91 L CA 0.553 55.369 54.840 -0.041 0.000 0.917 91 L CB -2.175 39.915 42.059 0.053 0.000 1.902 91 L HN 0.405 nan 8.230 nan 0.000 0.894 92 A N -0.360 122.335 122.820 -0.208 0.000 2.290 92 A HA 0.756 5.038 4.320 -0.063 0.000 0.310 92 A C -2.140 175.389 177.584 -0.092 0.000 1.202 92 A CA -1.409 50.580 52.037 -0.080 0.000 0.837 92 A CB 0.561 19.551 19.000 -0.016 0.000 1.139 92 A HN 0.017 nan 8.150 nan 0.000 0.509 93 P HA 0.175 nan 4.420 nan 0.000 0.268 93 P C -0.741 176.536 177.300 -0.039 0.000 1.205 93 P CA 0.399 63.493 63.100 -0.009 0.000 0.771 93 P CB 0.377 32.081 31.700 0.006 0.000 0.858 94 I N 2.690 123.258 120.570 -0.003 0.000 2.321 94 I HA 0.163 4.295 4.170 -0.063 0.000 0.291 94 I C -0.091 175.996 176.117 -0.050 0.000 0.998 94 I CA -0.991 60.268 61.300 -0.067 0.000 1.227 94 I CB 1.366 39.382 38.000 0.026 0.000 1.368 94 I HN -0.026 nan 8.210 nan 0.000 0.466 95 V N 6.415 126.184 119.914 -0.242 0.000 2.356 95 V HA 0.135 4.218 4.120 -0.063 0.000 0.258 95 V C -0.579 175.455 176.094 -0.099 0.000 1.065 95 V CA -0.199 62.022 62.300 -0.133 0.000 0.935 95 V CB -0.621 30.987 31.823 -0.358 0.000 1.061 95 V HN 0.575 nan 8.190 nan 0.000 0.484 96 W N 1.918 123.339 121.300 0.202 0.000 2.799 96 W HA 0.598 5.212 4.660 -0.077 0.000 0.349 96 W C 0.239 176.870 176.519 0.187 0.000 1.100 96 W CA -0.985 56.466 57.345 0.175 0.000 1.174 96 W CB 1.040 30.533 29.460 0.054 0.000 1.427 96 W HN 0.397 nan 8.180 nan 0.000 0.547 97 E N 0.505 120.907 120.200 0.337 0.000 2.413 97 E HA 0.361 4.674 4.350 -0.063 0.000 0.263 97 E C 1.074 177.644 176.600 -0.049 0.000 1.015 97 E CA 1.916 58.336 56.400 0.033 0.000 0.916 97 E CB 0.527 30.241 29.700 0.023 0.000 0.947 97 E HN 0.673 nan 8.360 nan 0.000 0.440 98 G N 2.660 111.304 108.800 -0.261 0.000 2.213 98 G HA2 -0.335 3.587 3.960 -0.063 0.000 0.236 98 G HA3 -0.335 3.587 3.960 -0.063 0.000 0.236 98 G C 1.004 175.825 174.900 -0.132 0.000 0.991 98 G CA 0.878 45.871 45.100 -0.178 0.000 0.629 98 G HN 0.817 nan 8.290 nan 0.000 0.517 99 T N -1.254 113.259 114.554 -0.069 0.000 3.067 99 T HA 0.530 4.842 4.350 -0.063 0.000 0.257 99 T C 0.772 175.539 174.700 0.112 0.000 1.105 99 T CA 1.060 63.209 62.100 0.081 0.000 1.104 99 T CB -0.176 68.838 68.868 0.243 0.000 0.925 99 T HN 1.333 nan 8.240 nan 0.000 0.498 100 F N -0.135 119.825 119.950 0.017 0.000 2.588 100 F HA 0.691 5.179 4.527 -0.065 0.000 0.314 100 F C -0.760 175.016 175.800 -0.040 0.000 1.069 100 F CA -1.905 56.087 58.000 -0.014 0.000 0.931 100 F CB 1.107 40.099 39.000 -0.013 0.000 1.260 100 F HN -0.211 nan 8.300 nan 0.000 0.465 101 N N 2.728 121.483 118.700 0.091 0.000 2.457 101 N HA 0.156 4.858 4.740 -0.063 0.000 0.250 101 N C 0.422 176.011 175.510 0.132 0.000 0.982 101 N CA -0.288 52.763 53.050 0.002 0.000 0.941 101 N CB 1.370 39.787 38.487 -0.116 0.000 1.120 101 N HN 0.913 nan 8.380 nan 0.000 0.505 102 I N 3.509 124.193 120.570 0.190 0.000 2.361 102 I HA -0.192 3.940 4.170 -0.063 0.000 0.251 102 I C 1.356 177.536 176.117 0.105 0.000 1.133 102 I CA 1.337 62.759 61.300 0.202 0.000 1.413 102 I CB -0.023 38.047 38.000 0.117 0.000 1.073 102 I HN 0.530 nan 8.210 nan 0.000 0.424 103 D N 0.197 120.629 120.400 0.054 0.000 2.117 103 D HA -0.137 4.465 4.640 -0.063 0.000 0.198 103 D C 2.342 178.663 176.300 0.035 0.000 0.982 103 D CA 1.527 55.559 54.000 0.053 0.000 0.828 103 D CB -0.098 40.737 40.800 0.060 0.000 0.967 103 D HN 0.387 nan 8.370 nan 0.000 0.464 104 I N 0.688 121.229 120.570 -0.049 0.000 2.202 104 I HA -0.220 3.912 4.170 -0.063 0.000 0.242 104 I C 2.484 178.620 176.117 0.031 0.000 1.091 104 I CA 0.616 61.868 61.300 -0.079 0.000 1.368 104 I CB -0.171 37.673 38.000 -0.261 0.000 1.058 104 I HN -0.054 nan 8.210 nan 0.000 0.410 105 L N 0.490 121.761 121.223 0.081 0.000 2.012 105 L HA -0.246 4.056 4.340 -0.063 0.000 0.210 105 L C 2.367 179.409 176.870 0.287 0.000 1.073 105 L CA 1.325 56.280 54.840 0.192 0.000 0.748 105 L CB -0.813 41.334 42.059 0.146 0.000 0.891 105 L HN 0.322 nan 8.230 nan 0.000 0.431 106 N N -0.029 118.801 118.700 0.217 0.000 2.104 106 N HA -0.240 4.462 4.740 -0.063 0.000 0.190 106 N C 1.785 177.442 175.510 0.245 0.000 1.024 106 N CA 1.444 54.667 53.050 0.288 0.000 0.853 106 N CB -0.151 38.458 38.487 0.204 0.000 1.008 106 N HN 0.390 nan 8.380 nan 0.000 0.424 107 E N 1.084 121.373 120.200 0.148 0.000 2.058 107 E HA -0.186 4.126 4.350 -0.063 0.000 0.194 107 E C 1.870 178.527 176.600 0.095 0.000 0.997 107 E CA 1.326 57.787 56.400 0.103 0.000 0.801 107 E CB 0.016 29.761 29.700 0.074 0.000 0.746 107 E HN 0.390 nan 8.360 nan 0.000 0.450 108 Q N -0.813 119.029 119.800 0.071 0.000 2.061 108 Q HA -0.179 4.123 4.340 -0.063 0.000 0.204 108 Q C 2.084 178.047 176.000 -0.063 0.000 0.984 108 Q CA 1.776 57.551 55.803 -0.047 0.000 0.846 108 Q CB -0.217 28.423 28.738 -0.163 0.000 0.902 108 Q HN 0.353 nan 8.270 nan 0.000 0.421 109 F N 0.093 120.082 119.950 0.065 0.000 2.259 109 F HA -0.067 4.422 4.527 -0.063 0.000 0.298 109 F C 2.380 178.271 175.800 0.152 0.000 1.088 109 F CA 0.630 58.681 58.000 0.086 0.000 1.358 109 F CB 0.086 39.076 39.000 -0.017 0.000 1.040 109 F HN -0.077 nan 8.300 nan 0.000 0.505 110 R N 0.333 121.022 120.500 0.315 0.000 2.115 110 R HA -0.010 4.292 4.340 -0.063 0.000 0.226 110 R C 2.166 178.528 176.300 0.104 0.000 1.100 110 R CA 0.740 56.942 56.100 0.170 0.000 0.980 110 R CB -1.015 29.316 30.300 0.051 0.000 0.875 110 R HN 0.353 nan 8.270 nan 0.000 0.445 111 L N 1.054 122.326 121.223 0.082 0.000 2.265 111 L HA -0.148 4.154 4.340 -0.063 0.000 0.215 111 L C 1.577 178.472 176.870 0.041 0.000 1.117 111 L CA 1.085 55.950 54.840 0.042 0.000 0.782 111 L CB -0.144 41.926 42.059 0.018 0.000 0.914 111 L HN 0.056 nan 8.230 nan 0.000 0.441 112 Q N -0.694 119.142 119.800 0.059 0.000 2.246 112 Q HA 0.035 4.337 4.340 -0.063 0.000 0.202 112 Q C 0.103 176.164 176.000 0.100 0.000 0.883 112 Q CA -0.142 55.700 55.803 0.064 0.000 0.952 112 Q CB -0.175 28.593 28.738 0.050 0.000 1.078 112 Q HN 0.295 nan 8.270 nan 0.000 0.493 113 N N 1.755 120.521 118.700 0.110 0.000 2.699 113 N HA -0.137 4.566 4.740 -0.063 0.000 0.256 113 N C -1.139 174.464 175.510 0.154 0.000 0.993 113 N CA 0.707 53.826 53.050 0.114 0.000 0.759 113 N CB -1.007 37.525 38.487 0.075 0.000 0.906 113 N HN 0.108 nan 8.380 nan 0.000 0.541 114 T N 1.139 115.831 114.554 0.230 0.000 2.902 114 T HA 0.133 4.445 4.350 -0.063 0.000 0.301 114 T C 0.476 175.307 174.700 0.218 0.000 1.012 114 T CA 0.395 62.662 62.100 0.277 0.000 1.151 114 T CB 0.509 69.616 68.868 0.398 0.000 0.946 114 T HN 0.214 nan 8.240 nan 0.000 0.542 115 T N 4.121 118.798 114.554 0.205 0.000 2.807 115 T HA 0.559 4.871 4.350 -0.063 0.000 0.279 115 T C -0.149 174.676 174.700 0.209 0.000 0.993 115 T CA -0.541 61.663 62.100 0.173 0.000 0.970 115 T CB 0.644 69.606 68.868 0.158 0.000 0.950 115 T HN 0.307 nan 8.240 nan 0.000 0.441 116 I N 2.540 123.208 120.570 0.164 0.000 2.378 116 I HA 0.535 4.667 4.170 -0.063 0.000 0.291 116 I C 0.827 177.099 176.117 0.258 0.000 0.992 116 I CA -0.283 61.136 61.300 0.199 0.000 1.154 116 I CB 1.589 39.623 38.000 0.058 0.000 1.315 116 I HN 0.710 nan 8.210 nan 0.000 0.448 117 G N 5.802 114.807 108.800 0.342 0.000 2.348 117 G HA2 0.620 4.542 3.960 -0.063 0.000 0.312 117 G HA3 0.620 4.542 3.960 -0.063 0.000 0.312 117 G C -1.389 173.751 174.900 0.401 0.000 1.126 117 G CA -0.389 44.986 45.100 0.458 0.000 0.865 117 G HN 0.450 nan 8.290 nan 0.000 0.474 118 L N 2.306 123.743 121.223 0.356 0.000 2.356 118 L HA 0.706 5.008 4.340 -0.063 0.000 0.277 118 L C 0.464 177.522 176.870 0.313 0.000 0.996 118 L CA -0.474 54.509 54.840 0.238 0.000 0.822 118 L CB 2.055 44.120 42.059 0.010 0.000 1.256 118 L HN 0.638 nan 8.230 nan 0.000 0.413 119 T N 2.130 116.816 114.554 0.221 0.000 2.859 119 T HA 0.769 5.081 4.350 -0.063 0.000 0.281 119 T C -0.744 174.020 174.700 0.107 0.000 1.005 119 T CA -0.772 61.447 62.100 0.199 0.000 1.025 119 T CB 1.669 70.621 68.868 0.139 0.000 0.977 119 T HN 0.604 nan 8.240 nan 0.000 0.458 120 V N 3.273 123.220 119.914 0.055 0.000 2.851 120 V HA 0.656 4.738 4.120 -0.063 0.000 0.307 120 V C -1.936 174.086 176.094 -0.119 0.000 1.129 120 V CA -1.129 61.140 62.300 -0.052 0.000 0.932 120 V CB 1.703 33.333 31.823 -0.323 0.000 1.024 120 V HN 0.909 nan 8.190 nan 0.000 0.426 121 F N 4.909 124.805 119.950 -0.091 0.000 2.420 121 F HA 0.823 5.312 4.527 -0.063 0.000 0.342 121 F C 0.610 176.366 175.800 -0.072 0.000 1.113 121 F CA -0.234 57.736 58.000 -0.050 0.000 1.059 121 F CB 2.007 40.933 39.000 -0.124 0.000 1.128 121 F HN 0.657 nan 8.300 nan 0.000 0.475 122 A N 5.650 128.524 122.820 0.090 0.000 2.605 122 A HA 0.711 4.993 4.320 -0.063 0.000 0.293 122 A C -1.143 176.525 177.584 0.140 0.000 1.216 122 A CA -0.466 51.637 52.037 0.110 0.000 0.742 122 A CB 0.074 19.109 19.000 0.059 0.000 1.170 122 A HN 0.513 nan 8.150 nan 0.000 0.443 123 I N 2.105 122.776 120.570 0.168 0.000 2.493 123 I HA 0.417 4.550 4.170 -0.063 0.000 0.298 123 I C 0.774 177.013 176.117 0.202 0.000 0.998 123 I CA -0.345 61.045 61.300 0.151 0.000 1.137 123 I CB 1.272 39.337 38.000 0.109 0.000 1.310 123 I HN 0.903 nan 8.210 nan 0.000 0.445 124 K N 3.504 123.992 120.400 0.147 0.000 1.867 124 K HA -0.295 3.987 4.320 -0.063 0.000 0.140 124 K C 1.050 177.739 176.600 0.150 0.000 1.408 124 K CA 1.634 58.004 56.287 0.139 0.000 0.461 124 K CB -0.742 31.848 32.500 0.149 0.000 0.594 124 K HN 0.559 nan 8.250 nan 0.000 0.888 125 K N 0.316 120.804 120.400 0.147 0.000 2.442 125 K HA -0.085 4.197 4.320 -0.063 0.000 0.198 125 K C 1.945 178.558 176.600 0.022 0.000 1.042 125 K CA 1.373 57.681 56.287 0.035 0.000 0.958 125 K CB -0.166 32.307 32.500 -0.045 0.000 0.766 125 K HN 0.296 nan 8.250 nan 0.000 0.474 126 Y N 0.389 120.779 120.300 0.150 0.000 2.574 126 Y HA -0.148 4.363 4.550 -0.064 0.000 0.294 126 Y C 1.999 178.031 175.900 0.221 0.000 1.142 126 Y CA 0.356 58.653 58.100 0.327 0.000 1.314 126 Y CB -0.318 38.301 38.460 0.264 0.000 0.991 126 Y HN -0.193 nan 8.280 nan 0.000 0.555 127 V N -0.438 119.596 119.914 0.200 0.000 2.720 127 V HA -0.323 3.760 4.120 -0.063 0.000 0.256 127 V C 2.398 178.512 176.094 0.032 0.000 1.082 127 V CA 1.488 63.848 62.300 0.099 0.000 1.101 127 V CB -1.194 30.660 31.823 0.051 0.000 0.693 127 V HN 0.487 nan 8.190 nan 0.000 0.479 128 A N -0.774 122.001 122.820 -0.074 0.000 2.125 128 A HA -0.095 4.187 4.320 -0.063 0.000 0.219 128 A C 1.873 179.322 177.584 -0.224 0.000 1.156 128 A CA 1.316 53.224 52.037 -0.214 0.000 0.671 128 A CB -0.630 18.142 19.000 -0.380 0.000 0.794 128 A HN 0.548 nan 8.150 nan 0.000 0.459 129 F N -0.831 119.127 119.950 0.013 0.000 2.789 129 F HA 0.185 4.675 4.527 -0.061 0.000 0.300 129 F C 1.714 177.565 175.800 0.085 0.000 1.132 129 F CA 0.074 58.102 58.000 0.046 0.000 1.404 129 F CB -0.060 38.978 39.000 0.063 0.000 1.114 129 F HN 0.099 nan 8.300 nan 0.000 0.584 130 L N 0.185 121.525 121.223 0.196 0.000 2.093 130 L HA -0.211 4.092 4.340 -0.063 0.000 0.208 130 L C 2.579 179.552 176.870 0.172 0.000 1.085 130 L CA 1.329 56.257 54.840 0.148 0.000 0.755 130 L CB -0.450 41.638 42.059 0.048 0.000 0.904 130 L HN 0.088 nan 8.230 nan 0.000 0.435 131 K N 0.331 120.796 120.400 0.107 0.000 2.009 131 K HA -0.253 4.029 4.320 -0.063 0.000 0.210 131 K C 2.131 178.800 176.600 0.115 0.000 1.049 131 K CA 1.703 58.035 56.287 0.075 0.000 0.929 131 K CB -0.140 32.380 32.500 0.034 0.000 0.714 131 K HN 0.085 nan 8.250 nan 0.000 0.440 132 L N 0.603 121.920 121.223 0.156 0.000 2.109 132 L HA -0.016 4.286 4.340 -0.063 0.000 0.207 132 L C 2.002 179.011 176.870 0.231 0.000 1.086 132 L CA 1.329 56.269 54.840 0.166 0.000 0.760 132 L CB -0.607 41.558 42.059 0.176 0.000 0.910 132 L HN 0.266 nan 8.230 nan 0.000 0.437 133 F N -0.363 119.675 119.950 0.146 0.000 2.095 133 F HA -0.246 4.242 4.527 -0.065 0.000 0.298 133 F C 1.964 177.865 175.800 0.168 0.000 1.104 133 F CA 1.969 60.087 58.000 0.198 0.000 1.232 133 F CB -0.165 38.933 39.000 0.164 0.000 0.987 133 F HN 0.045 nan 8.300 nan 0.000 0.475 134 L N -0.118 121.245 121.223 0.235 0.000 2.131 134 L HA -0.115 4.187 4.340 -0.063 0.000 0.206 134 L C 2.357 179.176 176.870 -0.085 0.000 1.087 134 L CA 1.242 56.049 54.840 -0.054 0.000 0.767 134 L CB -0.732 41.254 42.059 -0.122 0.000 0.917 134 L HN 0.134 nan 8.230 nan 0.000 0.441 135 E N -0.143 120.056 120.200 -0.001 0.000 2.085 135 E HA -0.223 4.089 4.350 -0.063 0.000 0.194 135 E C 2.162 178.766 176.600 0.007 0.000 0.994 135 E CA 2.017 58.417 56.400 0.001 0.000 0.801 135 E CB -0.096 29.622 29.700 0.030 0.000 0.743 135 E HN 0.583 nan 8.360 nan 0.000 0.453 136 T N -1.181 113.413 114.554 0.067 0.000 2.942 136 T HA 0.075 4.387 4.350 -0.063 0.000 0.265 136 T C 2.101 176.827 174.700 0.044 0.000 1.062 136 T CA 0.756 62.947 62.100 0.152 0.000 1.139 136 T CB -0.129 68.933 68.868 0.323 0.000 0.883 136 T HN 0.141 nan 8.240 nan 0.000 0.468 137 A N 2.050 124.777 122.820 -0.155 0.000 1.940 137 A HA -0.141 4.141 4.320 -0.063 0.000 0.219 137 A C 2.430 179.878 177.584 -0.226 0.000 1.176 137 A CA 1.599 53.294 52.037 -0.570 0.000 0.631 137 A CB -0.622 18.066 19.000 -0.520 0.000 0.814 137 A HN 0.454 nan 8.150 nan 0.000 0.446 138 E N -0.013 120.135 120.200 -0.085 0.000 2.150 138 E HA -0.127 4.185 4.350 -0.063 0.000 0.193 138 E C 1.844 178.371 176.600 -0.121 0.000 0.985 138 E CA 1.051 57.430 56.400 -0.035 0.000 0.814 138 E CB -0.207 29.480 29.700 -0.021 0.000 0.752 138 E HN 0.665 nan 8.360 nan 0.000 0.466 139 K N -0.576 119.701 120.400 -0.205 0.000 2.228 139 K HA -0.041 4.241 4.320 -0.063 0.000 0.202 139 K C 1.345 177.603 176.600 -0.569 0.000 1.051 139 K CA 0.770 56.811 56.287 -0.410 0.000 0.960 139 K CB 0.248 32.439 32.500 -0.514 0.000 0.743 139 K HN 0.197 nan 8.250 nan 0.000 0.458 140 H N -2.639 116.367 119.070 -0.108 0.000 3.794 140 H HA 0.081 4.600 4.556 -0.062 0.000 0.258 140 H C -0.656 174.513 175.328 -0.265 0.000 1.120 140 H CA -0.325 55.653 56.048 -0.117 0.000 1.166 140 H CB 0.389 30.154 29.762 0.005 0.000 1.517 140 H HN -0.033 nan 8.280 nan 0.000 0.615 141 F N 3.721 123.370 119.950 -0.501 0.000 2.371 141 F HA 0.290 4.778 4.527 -0.064 0.000 0.363 141 F C 0.694 176.285 175.800 -0.348 0.000 1.122 141 F CA -0.568 57.084 58.000 -0.580 0.000 1.129 141 F CB 0.405 38.867 39.000 -0.897 0.000 1.173 141 F HN -0.037 nan 8.300 nan 0.000 0.489 142 M N 4.573 123.681 119.600 -0.821 0.000 2.576 142 M HA -0.182 4.260 4.480 -0.063 0.000 0.200 142 M C -0.524 175.651 176.300 -0.207 0.000 0.487 142 M CA 0.318 55.230 55.300 -0.647 0.000 0.553 142 M CB -2.874 29.162 32.600 -0.941 0.000 2.042 142 M HN 0.171 nan 8.290 nan 0.000 0.758 143 V N 0.533 120.362 119.914 -0.143 0.000 2.599 143 V HA 0.380 4.462 4.120 -0.063 0.000 0.300 143 V C 1.715 177.791 176.094 -0.030 0.000 1.034 143 V CA 1.638 63.899 62.300 -0.065 0.000 1.115 143 V CB 0.810 32.601 31.823 -0.053 0.000 0.934 143 V HN 0.939 nan 8.190 nan 0.000 0.485 144 G N 3.294 112.043 108.800 -0.085 0.000 2.213 144 G HA2 -0.170 3.752 3.960 -0.063 0.000 0.236 144 G HA3 -0.170 3.752 3.960 -0.063 0.000 0.236 144 G C 0.164 174.857 174.900 -0.345 0.000 0.991 144 G CA 0.015 44.997 45.100 -0.197 0.000 0.629 144 G HN 0.721 nan 8.290 nan 0.000 0.517 145 H N 0.171 119.186 119.070 -0.092 0.000 2.615 145 H HA 0.517 5.035 4.556 -0.063 0.000 0.346 145 H C 0.364 175.647 175.328 -0.075 0.000 1.200 145 H CA -0.692 55.307 56.048 -0.080 0.000 1.264 145 H CB 0.865 30.548 29.762 -0.133 0.000 1.699 145 H HN 0.144 nan 8.280 nan 0.000 0.567 146 R N 0.994 121.551 120.500 0.095 0.000 2.298 146 R HA 0.356 4.658 4.340 -0.063 0.000 0.310 146 R C -0.800 175.518 176.300 0.031 0.000 1.068 146 R CA -0.348 55.780 56.100 0.047 0.000 0.957 146 R CB 0.652 30.995 30.300 0.072 0.000 1.003 146 R HN 0.160 nan 8.270 nan 0.000 0.454 147 V N 2.817 122.713 119.914 -0.030 0.000 2.656 147 V HA 0.253 4.336 4.120 -0.063 0.000 0.307 147 V C -0.893 175.119 176.094 -0.136 0.000 1.051 147 V CA -0.833 61.413 62.300 -0.089 0.000 0.893 147 V CB 1.972 33.667 31.823 -0.214 0.000 0.999 147 V HN 0.782 nan 8.190 nan 0.000 0.426 148 H N 2.981 121.936 119.070 -0.192 0.000 2.823 148 H HA 0.561 5.079 4.556 -0.063 0.000 0.332 148 H C -1.495 173.586 175.328 -0.413 0.000 0.980 148 H CA -0.475 55.399 56.048 -0.291 0.000 1.286 148 H CB 1.074 30.722 29.762 -0.189 0.000 1.541 148 H HN 0.613 nan 8.280 nan 0.000 0.521 149 Y N 3.789 124.044 120.300 -0.074 0.000 2.304 149 Y HA 0.164 4.676 4.550 -0.064 0.000 0.328 149 Y C -0.624 175.124 175.900 -0.253 0.000 1.123 149 Y CA -0.252 57.816 58.100 -0.053 0.000 1.218 149 Y CB 0.713 39.158 38.460 -0.026 0.000 1.207 149 Y HN 0.573 nan 8.280 nan 0.000 0.495 150 Y N 1.725 122.146 120.300 0.202 0.000 2.388 150 Y HA 0.441 4.953 4.550 -0.064 0.000 0.328 150 Y C -0.646 175.121 175.900 -0.222 0.000 0.963 150 Y CA -1.065 56.984 58.100 -0.085 0.000 1.240 150 Y CB 1.106 39.422 38.460 -0.241 0.000 1.118 150 Y HN 0.240 nan 8.280 nan 0.000 0.484 151 V N 5.257 125.074 119.914 -0.161 0.000 2.348 151 V HA 0.211 4.293 4.120 -0.063 0.000 0.270 151 V C -0.413 175.462 176.094 -0.365 0.000 1.037 151 V CA -0.701 61.486 62.300 -0.188 0.000 0.872 151 V CB -0.154 31.592 31.823 -0.129 0.000 1.002 151 V HN 0.473 nan 8.190 nan 0.000 0.464 152 F N 3.487 123.151 119.950 -0.477 0.000 2.421 152 F HA 0.578 5.067 4.527 -0.062 0.000 0.358 152 F C 0.664 176.284 175.800 -0.300 0.000 1.115 152 F CA 0.167 57.848 58.000 -0.531 0.000 1.160 152 F CB 1.533 39.801 39.000 -1.221 0.000 1.123 152 F HN 0.457 nan 8.300 nan 0.000 0.508 153 T N 1.471 116.020 114.554 -0.009 0.000 2.894 153 T HA 0.208 4.520 4.350 -0.063 0.000 0.309 153 T C 0.119 174.845 174.700 0.044 0.000 1.208 153 T CA -0.771 61.345 62.100 0.028 0.000 1.016 153 T CB 1.128 69.993 68.868 -0.005 0.000 1.192 153 T HN 0.607 nan 8.240 nan 0.000 0.491 154 D N 2.023 122.461 120.400 0.063 0.000 2.340 154 D HA 0.049 4.651 4.640 -0.063 0.000 0.220 154 D C 0.360 176.680 176.300 0.035 0.000 1.039 154 D CA 0.362 54.394 54.000 0.054 0.000 0.866 154 D CB 0.251 41.091 40.800 0.066 0.000 0.913 154 D HN 0.561 nan 8.370 nan 0.000 0.523 155 Q N 0.603 120.418 119.800 0.026 0.000 2.965 155 Q HA 0.237 4.539 4.340 -0.063 0.000 0.288 155 Q C -2.012 173.986 176.000 -0.002 0.000 0.974 155 Q CA -1.573 54.239 55.803 0.014 0.000 0.849 155 Q CB 2.020 30.769 28.738 0.018 0.000 1.280 155 Q HN 0.034 nan 8.270 nan 0.000 0.441 156 P HA -0.167 nan 4.420 nan 0.000 0.220 156 P C 0.896 178.181 177.300 -0.025 0.000 1.148 156 P CA 0.976 64.060 63.100 -0.027 0.000 0.803 156 P CB 0.362 32.043 31.700 -0.033 0.000 0.782 157 A N 0.139 122.949 122.820 -0.017 0.000 2.066 157 A HA 0.133 4.415 4.320 -0.063 0.000 0.218 157 A C 2.178 179.752 177.584 -0.017 0.000 1.157 157 A CA 1.457 53.484 52.037 -0.017 0.000 0.670 157 A CB -1.046 17.947 19.000 -0.011 0.000 0.804 157 A HN 0.225 nan 8.150 nan 0.000 0.453 158 A N -0.661 122.151 122.820 -0.014 0.000 2.308 158 A HA 0.450 4.732 4.320 -0.063 0.000 0.217 158 A C 0.658 178.232 177.584 -0.017 0.000 1.216 158 A CA -0.062 51.967 52.037 -0.014 0.000 0.864 158 A CB -0.243 18.752 19.000 -0.007 0.000 0.902 158 A HN 0.191 nan 8.150 nan 0.000 0.499 159 V N 3.705 123.605 119.914 -0.023 0.000 2.493 159 V HA 0.102 4.185 4.120 -0.063 0.000 0.292 159 V C -1.783 174.292 176.094 -0.031 0.000 1.016 159 V CA -0.996 61.286 62.300 -0.031 0.000 1.097 159 V CB 0.176 31.972 31.823 -0.046 0.000 0.947 159 V HN 0.419 nan 8.190 nan 0.000 0.479 160 P HA 0.188 nan 4.420 nan 0.000 0.271 160 P C -0.598 176.680 177.300 -0.037 0.000 1.218 160 P CA -0.534 62.551 63.100 -0.026 0.000 0.780 160 P CB 0.656 32.347 31.700 -0.016 0.000 0.901 161 R N 2.085 122.566 120.500 -0.033 0.000 2.419 161 R HA 0.329 4.632 4.340 -0.063 0.000 0.305 161 R C -0.385 175.892 176.300 -0.038 0.000 1.242 161 R CA -0.586 55.492 56.100 -0.037 0.000 1.105 161 R CB -0.321 29.961 30.300 -0.030 0.000 1.116 161 R HN 0.303 nan 8.270 nan 0.000 0.523 162 V N 2.592 122.475 119.914 -0.052 0.000 2.532 162 V HA 0.228 4.310 4.120 -0.063 0.000 0.295 162 V C 0.500 176.567 176.094 -0.045 0.000 1.041 162 V CA -0.532 61.738 62.300 -0.050 0.000 0.926 162 V CB 2.143 33.923 31.823 -0.073 0.000 0.992 162 V HN 0.604 nan 8.190 nan 0.000 0.457 163 T N 6.671 121.206 114.554 -0.032 0.000 2.832 163 T HA 0.521 4.833 4.350 -0.063 0.000 0.296 163 T C -0.217 174.473 174.700 -0.017 0.000 0.968 163 T CA -0.062 62.024 62.100 -0.024 0.000 1.107 163 T CB 0.214 69.070 68.868 -0.019 0.000 0.916 163 T HN 0.326 nan 8.240 nan 0.000 0.517 164 L N 2.123 123.342 121.223 -0.006 0.000 2.334 164 L HA 0.639 4.941 4.340 -0.063 0.000 0.273 164 L C 1.228 178.103 176.870 0.007 0.000 1.013 164 L CA -1.228 53.624 54.840 0.020 0.000 0.816 164 L CB 1.343 43.432 42.059 0.050 0.000 1.278 164 L HN 0.739 nan 8.230 nan 0.000 0.431 165 G N 0.100 108.907 108.800 0.011 0.000 2.667 165 G HA2 0.163 4.086 3.960 -0.063 0.000 0.250 165 G HA3 0.163 4.086 3.960 -0.063 0.000 0.250 165 G C -0.011 174.882 174.900 -0.012 0.000 1.212 165 G CA -0.217 44.879 45.100 -0.006 0.000 0.874 165 G HN 0.516 nan 8.290 nan 0.000 0.561 166 T N -1.031 113.512 114.554 -0.019 0.000 2.932 166 T HA 0.395 4.707 4.350 -0.063 0.000 0.312 166 T C 1.576 176.260 174.700 -0.026 0.000 1.071 166 T CA 1.795 63.882 62.100 -0.022 0.000 1.128 166 T CB 0.019 68.874 68.868 -0.022 0.000 0.984 166 T HN 2.037 nan 8.240 nan 0.000 0.549 167 G N 3.719 112.503 108.800 -0.027 0.000 2.141 167 G HA2 -0.197 3.725 3.960 -0.063 0.000 0.242 167 G HA3 -0.197 3.725 3.960 -0.063 0.000 0.242 167 G C 0.049 174.925 174.900 -0.042 0.000 0.982 167 G CA 0.198 45.282 45.100 -0.027 0.000 0.662 167 G HN 0.851 nan 8.290 nan 0.000 0.527 168 R N 0.055 120.523 120.500 -0.053 0.000 2.628 168 R HA 0.646 4.948 4.340 -0.063 0.000 0.288 168 R C -0.057 176.180 176.300 -0.104 0.000 0.980 168 R CA -0.678 55.376 56.100 -0.077 0.000 0.891 168 R CB 1.672 31.963 30.300 -0.015 0.000 1.188 168 R HN 0.553 nan 8.270 nan 0.000 0.450 169 Q N 2.503 122.169 119.800 -0.223 0.000 2.553 169 Q HA 0.665 4.967 4.340 -0.063 0.000 0.293 169 Q C -1.606 174.194 176.000 -0.333 0.000 1.038 169 Q CA -1.118 54.495 55.803 -0.318 0.000 0.777 169 Q CB 2.520 30.953 28.738 -0.508 0.000 1.487 169 Q HN 0.498 nan 8.270 nan 0.000 0.426 170 L N 0.448 121.528 121.223 -0.238 0.000 2.431 170 L HA 0.695 4.998 4.340 -0.063 0.000 0.266 170 L C -1.533 175.285 176.870 -0.086 0.000 0.978 170 L CA -0.254 54.541 54.840 -0.076 0.000 0.822 170 L CB 2.641 44.700 42.059 0.001 0.000 1.310 170 L HN 0.826 nan 8.230 nan 0.000 0.409 171 S N 2.441 118.127 115.700 -0.023 0.000 2.536 171 S HA 0.701 5.133 4.470 -0.063 0.000 0.298 171 S C -1.010 173.544 174.600 -0.078 0.000 1.083 171 S CA -0.547 57.650 58.200 -0.005 0.000 0.995 171 S CB 2.167 65.424 63.200 0.094 0.000 1.058 171 S HN 0.382 nan 8.310 nan 0.000 0.488 172 V N 3.596 123.449 119.914 -0.103 0.000 2.398 172 V HA 0.475 4.557 4.120 -0.063 0.000 0.286 172 V C -0.773 175.198 176.094 -0.204 0.000 1.026 172 V CA -0.521 61.688 62.300 -0.152 0.000 0.868 172 V CB 0.984 32.744 31.823 -0.105 0.000 0.982 172 V HN 0.677 nan 8.190 nan 0.000 0.443 173 L N 4.396 125.413 121.223 -0.344 0.000 2.319 173 L HA 0.546 4.848 4.340 -0.063 0.000 0.281 173 L C 0.135 176.872 176.870 -0.221 0.000 1.005 173 L CA -0.301 54.316 54.840 -0.372 0.000 0.828 173 L CB 1.791 43.370 42.059 -0.799 0.000 1.227 173 L HN 0.625 nan 8.230 nan 0.000 0.415 174 E N 2.713 122.861 120.200 -0.086 0.000 2.313 174 E HA 0.357 4.669 4.350 -0.063 0.000 0.276 174 E C -0.690 175.941 176.600 0.052 0.000 1.031 174 E CA -0.655 55.736 56.400 -0.015 0.000 0.857 174 E CB 1.528 31.225 29.700 -0.005 0.000 1.040 174 E HN 0.425 nan 8.360 nan 0.000 0.408 175 V N 2.071 122.037 119.914 0.086 0.000 2.539 175 V HA 0.752 4.834 4.120 -0.063 0.000 0.292 175 V C 0.530 176.675 176.094 0.085 0.000 1.045 175 V CA -0.258 62.118 62.300 0.127 0.000 0.945 175 V CB 1.278 33.205 31.823 0.173 0.000 0.993 175 V HN 0.694 nan 8.190 nan 0.000 0.464 176 G N 2.493 111.339 108.800 0.076 0.000 2.510 176 G HA2 0.727 4.649 3.960 -0.063 0.000 0.280 176 G HA3 0.727 4.649 3.960 -0.063 0.000 0.280 176 G C 0.377 175.307 174.900 0.050 0.000 1.386 176 G CA -0.086 45.046 45.100 0.055 0.000 1.047 176 G HN 2.409 nan 8.290 nan 0.000 0.527 182 Q N 1.524 120.738 119.800 -0.975 0.000 2.230 182 Q HA -0.096 4.206 4.340 -0.063 0.000 0.202 182 Q C 1.432 177.228 176.000 -0.341 0.000 0.963 182 Q CA 1.949 57.224 55.803 -0.880 0.000 0.866 182 Q CB -0.035 28.113 28.738 -0.984 0.000 0.931 182 Q HN 0.088 nan 8.270 nan 0.000 0.452 183 D N 0.242 120.495 120.400 -0.244 0.000 2.149 183 D HA -0.122 4.480 4.640 -0.063 0.000 0.201 183 D C 2.032 178.285 176.300 -0.079 0.000 0.972 183 D CA 1.063 54.989 54.000 -0.124 0.000 0.835 183 D CB -0.087 40.659 40.800 -0.091 0.000 0.966 183 D HN 0.189 nan 8.370 nan 0.000 0.476 184 V N 0.174 120.060 119.914 -0.047 0.000 2.358 184 V HA -0.203 3.879 4.120 -0.063 0.000 0.246 184 V C 2.310 178.377 176.094 -0.045 0.000 1.047 184 V CA 2.514 64.800 62.300 -0.023 0.000 1.035 184 V CB -0.438 31.399 31.823 0.024 0.000 0.658 184 V HN 0.101 nan 8.190 nan 0.000 0.452 185 S N -0.218 115.475 115.700 -0.013 0.000 2.387 185 S HA -0.235 4.197 4.470 -0.063 0.000 0.230 185 S C 1.938 176.510 174.600 -0.046 0.000 1.035 185 S CA 2.502 60.695 58.200 -0.013 0.000 1.014 185 S CB -0.527 62.716 63.200 0.072 0.000 0.836 185 S HN 0.715 nan 8.310 nan 0.000 0.466 186 M N 0.436 119.994 119.600 -0.069 0.000 2.562 186 M HA 0.066 4.508 4.480 -0.063 0.000 0.257 186 M C 2.183 178.397 176.300 -0.143 0.000 1.099 186 M CA 0.443 55.700 55.300 -0.070 0.000 1.099 186 M CB -0.181 32.414 32.600 -0.009 0.000 1.427 186 M HN 0.339 nan 8.290 nan 0.000 0.489 187 R N 0.968 121.371 120.500 -0.163 0.000 2.083 187 R HA -0.168 4.134 4.340 -0.063 0.000 0.237 187 R C 2.365 178.462 176.300 -0.337 0.000 1.137 187 R CA 1.567 57.549 56.100 -0.197 0.000 0.951 187 R CB -0.238 29.977 30.300 -0.141 0.000 0.851 187 R HN 0.249 nan 8.270 nan 0.000 0.434 188 R N 0.005 120.203 120.500 -0.504 0.000 2.083 188 R HA -0.133 4.169 4.340 -0.063 0.000 0.237 188 R C 2.096 178.154 176.300 -0.403 0.000 1.137 188 R CA 1.800 57.410 56.100 -0.816 0.000 0.951 188 R CB -0.141 29.722 30.300 -0.729 0.000 0.851 188 R HN 0.281 nan 8.270 nan 0.000 0.434 189 M N 0.475 119.919 119.600 -0.260 0.000 2.200 189 M HA -0.091 4.351 4.480 -0.063 0.000 0.265 189 M C 2.082 178.241 176.300 -0.235 0.000 1.066 189 M CA 1.255 56.452 55.300 -0.172 0.000 1.127 189 M CB -0.953 31.573 32.600 -0.123 0.000 1.379 189 M HN 0.265 nan 8.290 nan 0.000 0.420 190 E N 0.520 120.474 120.200 -0.410 0.000 2.038 190 E HA -0.198 4.114 4.350 -0.063 0.000 0.195 190 E C 2.021 178.442 176.600 -0.298 0.000 1.000 190 E CA 1.356 57.351 56.400 -0.674 0.000 0.803 190 E CB 0.018 29.266 29.700 -0.754 0.000 0.750 190 E HN 0.429 nan 8.360 nan 0.000 0.448 191 M N 0.182 119.673 119.600 -0.182 0.000 2.175 191 M HA -0.107 4.335 4.480 -0.063 0.000 0.264 191 M C 2.360 178.659 176.300 -0.002 0.000 1.063 191 M CA 1.115 56.389 55.300 -0.043 0.000 1.119 191 M CB -0.140 32.461 32.600 0.001 0.000 1.377 191 M HN 0.212 nan 8.290 nan 0.000 0.415 192 I N -0.849 119.688 120.570 -0.054 0.000 2.353 192 I HA -0.235 3.897 4.170 -0.063 0.000 0.248 192 I C 2.719 178.916 176.117 0.133 0.000 1.119 192 I CA 0.877 62.219 61.300 0.071 0.000 1.417 192 I CB -0.399 37.639 38.000 0.063 0.000 1.078 192 I HN 0.292 nan 8.210 nan 0.000 0.421 193 S N 0.986 116.696 115.700 0.017 0.000 2.359 193 S HA -0.305 4.127 4.470 -0.063 0.000 0.223 193 S C 1.918 176.528 174.600 0.017 0.000 1.039 193 S CA 2.362 60.561 58.200 -0.002 0.000 1.042 193 S CB -0.344 62.833 63.200 -0.038 0.000 0.915 193 S HN 0.507 nan 8.310 nan 0.000 0.439 194 D N -0.106 120.313 120.400 0.031 0.000 2.097 194 D HA -0.147 4.455 4.640 -0.063 0.000 0.195 194 D C 1.797 178.141 176.300 0.072 0.000 0.989 194 D CA 1.531 55.559 54.000 0.046 0.000 0.827 194 D CB -0.623 40.215 40.800 0.064 0.000 0.966 194 D HN 0.545 nan 8.370 nan 0.000 0.456 195 F N 1.102 121.061 119.950 0.015 0.000 2.146 195 F HA -0.132 4.357 4.527 -0.063 0.000 0.298 195 F C 2.418 178.131 175.800 -0.145 0.000 1.096 195 F CA 2.103 60.118 58.000 0.025 0.000 1.275 195 F CB -0.520 38.627 39.000 0.244 0.000 1.008 195 F HN 0.041 nan 8.300 nan 0.000 0.480 196 S N -0.530 115.071 115.700 -0.165 0.000 2.474 196 S HA -0.140 4.292 4.470 -0.063 0.000 0.235 196 S C 1.456 175.845 174.600 -0.352 0.000 0.997 196 S CA 1.170 59.185 58.200 -0.308 0.000 0.949 196 S CB -0.690 62.475 63.200 -0.058 0.000 0.766 196 S HN 0.675 nan 8.310 nan 0.000 0.517 197 E N 0.429 120.456 120.200 -0.289 0.000 2.479 197 E HA 0.138 4.450 4.350 -0.063 0.000 0.193 197 E C -0.009 176.385 176.600 -0.343 0.000 1.049 197 E CA -0.214 56.036 56.400 -0.250 0.000 0.870 197 E CB 0.284 29.896 29.700 -0.146 0.000 0.944 197 E HN 0.299 nan 8.360 nan 0.000 0.492 198 R N 1.482 121.641 120.500 -0.569 0.000 2.539 198 R HA 0.112 4.414 4.340 -0.063 0.000 0.275 198 R C 1.363 177.235 176.300 -0.714 0.000 1.077 198 R CA -0.139 55.521 56.100 -0.734 0.000 1.097 198 R CB 0.322 29.831 30.300 -1.318 0.000 1.018 198 R HN 0.127 nan 8.270 nan 0.000 0.483 199 R N 2.638 122.866 120.500 -0.455 0.000 2.148 199 R HA -0.105 4.197 4.340 -0.063 0.000 0.223 199 R C 1.803 177.986 176.300 -0.195 0.000 1.088 199 R CA 1.238 57.186 56.100 -0.253 0.000 0.985 199 R CB -1.116 29.115 30.300 -0.115 0.000 0.880 199 R HN 0.724 nan 8.270 nan 0.000 0.451 200 F N 0.456 120.344 119.950 -0.103 0.000 2.583 200 F HA 0.155 4.644 4.527 -0.063 0.000 0.297 200 F C 1.258 176.991 175.800 -0.112 0.000 1.131 200 F CA 0.351 58.303 58.000 -0.080 0.000 1.467 200 F CB -0.332 38.637 39.000 -0.051 0.000 1.097 200 F HN -0.158 nan 8.300 nan 0.000 0.586 201 L N 1.073 122.125 121.223 -0.285 0.000 2.629 201 L HA 0.079 4.381 4.340 -0.063 0.000 0.230 201 L C 2.251 179.053 176.870 -0.114 0.000 1.151 201 L CA 0.337 55.058 54.840 -0.197 0.000 0.924 201 L CB -0.674 41.118 42.059 -0.444 0.000 1.137 201 L HN 0.334 nan 8.230 nan 0.000 0.457 202 S N -0.329 115.325 115.700 -0.078 0.000 2.387 202 S HA -0.229 4.203 4.470 -0.063 0.000 0.230 202 S C 1.554 176.148 174.600 -0.009 0.000 1.035 202 S CA 1.245 59.416 58.200 -0.049 0.000 1.014 202 S CB -0.198 62.988 63.200 -0.024 0.000 0.836 202 S HN 0.544 nan 8.310 nan 0.000 0.466 203 E N 0.774 120.994 120.200 0.034 0.000 2.371 203 E HA 0.124 4.436 4.350 -0.063 0.000 0.194 203 E C -0.132 176.510 176.600 0.069 0.000 1.012 203 E CA 0.151 56.586 56.400 0.059 0.000 0.860 203 E CB 0.077 29.832 29.700 0.093 0.000 0.811 203 E HN 0.370 nan 8.360 nan 0.000 0.502 204 V N 2.833 122.784 119.914 0.062 0.000 2.488 204 V HA -0.013 4.070 4.120 -0.063 0.000 0.277 204 V C 0.868 176.977 176.094 0.025 0.000 1.046 204 V CA 0.169 62.521 62.300 0.087 0.000 0.986 204 V CB 1.346 33.236 31.823 0.111 0.000 0.989 204 V HN 0.059 nan 8.190 nan 0.000 0.475 205 D N 2.335 122.764 120.400 0.048 0.000 2.323 205 D HA 0.087 4.690 4.640 -0.063 0.000 0.218 205 D C -0.187 175.922 176.300 -0.319 0.000 0.973 205 D CA 1.300 55.230 54.000 -0.116 0.000 0.890 205 D CB 0.470 41.259 40.800 -0.017 0.000 1.011 205 D HN 0.558 nan 8.370 nan 0.000 0.499 206 Y N -0.306 120.062 120.300 0.113 0.000 2.545 206 Y HA 0.498 5.010 4.550 -0.063 0.000 0.348 206 Y C -0.248 175.748 175.900 0.160 0.000 1.002 206 Y CA -0.847 57.334 58.100 0.135 0.000 1.039 206 Y CB 2.091 40.639 38.460 0.145 0.000 1.271 206 Y HN -0.332 nan 8.280 nan 0.000 0.467 207 L N 2.705 124.119 121.223 0.317 0.000 2.341 207 L HA 0.747 5.049 4.340 -0.063 0.000 0.278 207 L C -1.216 175.815 176.870 0.268 0.000 1.005 207 L CA -1.066 53.937 54.840 0.272 0.000 0.818 207 L CB 1.865 44.042 42.059 0.197 0.000 1.259 207 L HN 0.336 nan 8.230 nan 0.000 0.418 208 V N 1.744 121.819 119.914 0.267 0.000 2.487 208 V HA 0.389 4.471 4.120 -0.063 0.000 0.298 208 V C -0.674 175.430 176.094 0.017 0.000 1.028 208 V CA -0.527 61.928 62.300 0.259 0.000 0.860 208 V CB 1.867 33.955 31.823 0.442 0.000 0.991 208 V HN 0.822 nan 8.190 nan 0.000 0.427 209 C N 5.561 124.717 119.300 -0.239 0.000 2.316 209 C HA 0.799 5.221 4.460 -0.063 0.000 0.324 209 C C 0.117 174.889 174.990 -0.363 0.000 1.226 209 C CA -0.764 58.008 59.018 -0.409 0.000 1.450 209 C CB 0.467 27.622 27.740 -0.975 0.000 2.123 209 C HN 0.786 nan 8.230 nan 0.000 0.454 210 V N -0.027 119.789 119.914 -0.163 0.000 3.141 210 V HA 0.730 4.812 4.120 -0.063 0.000 0.312 210 V C -0.941 175.171 176.094 0.029 0.000 1.157 210 V CA -0.568 61.690 62.300 -0.070 0.000 1.041 210 V CB 1.765 33.521 31.823 -0.112 0.000 1.071 210 V HN 0.559 nan 8.190 nan 0.000 0.441 211 D N 0.331 120.776 120.400 0.074 0.000 2.283 211 D HA 0.420 5.022 4.640 -0.063 0.000 0.248 211 D C 0.612 176.871 176.300 -0.069 0.000 1.072 211 D CA -0.145 53.842 54.000 -0.022 0.000 0.929 211 D CB 2.126 42.889 40.800 -0.061 0.000 1.182 211 D HN 0.433 nan 8.370 nan 0.000 0.433 212 V N 0.995 120.791 119.914 -0.195 0.000 3.052 212 V HA -0.096 3.986 4.120 -0.063 0.000 0.254 212 V C 0.328 176.331 176.094 -0.152 0.000 1.100 212 V CA 0.809 62.919 62.300 -0.317 0.000 1.112 212 V CB -0.214 31.470 31.823 -0.232 0.000 0.738 212 V HN 0.517 nan 8.190 nan 0.000 0.469 213 D N 0.967 121.168 120.400 -0.332 0.000 2.934 213 D HA 0.156 4.759 4.640 -0.063 0.000 0.237 213 D C 0.023 176.068 176.300 -0.425 0.000 1.158 213 D CA 0.169 53.706 54.000 -0.771 0.000 0.971 213 D CB -0.034 40.176 40.800 -0.985 0.000 1.123 213 D HN 0.258 nan 8.370 nan 0.000 0.467 214 M N 0.647 120.127 119.600 -0.199 0.000 2.644 214 M HA 0.343 4.785 4.480 -0.063 0.000 0.273 214 M C -0.663 175.596 176.300 -0.069 0.000 1.253 214 M CA -0.514 54.589 55.300 -0.329 0.000 0.852 214 M CB 2.587 34.700 32.600 -0.812 0.000 1.708 214 M HN 0.191 nan 8.290 nan 0.000 0.471 215 E N 0.495 120.584 120.200 -0.186 0.000 2.317 215 E HA 0.712 5.024 4.350 -0.063 0.000 0.270 215 E C -1.695 174.897 176.600 -0.014 0.000 0.885 215 E CA -0.695 55.707 56.400 0.004 0.000 0.760 215 E CB 2.014 31.763 29.700 0.082 0.000 1.227 215 E HN 0.342 nan 8.360 nan 0.000 0.434 216 F N 1.252 121.324 119.950 0.204 0.000 2.410 216 F HA 0.365 4.855 4.527 -0.061 0.000 0.348 216 F C 1.450 177.281 175.800 0.051 0.000 1.106 216 F CA -0.388 57.725 58.000 0.189 0.000 1.163 216 F CB 1.203 40.306 39.000 0.171 0.000 1.129 216 F HN 0.447 nan 8.300 nan 0.000 0.516 217 R N 0.161 120.654 120.500 -0.012 0.000 2.344 217 R HA 0.179 4.481 4.340 -0.063 0.000 0.209 217 R C -0.432 175.498 176.300 -0.617 0.000 0.886 217 R CA 0.044 56.013 56.100 -0.217 0.000 1.040 217 R CB 0.488 30.728 30.300 -0.100 0.000 1.114 217 R HN 0.535 nan 8.270 nan 0.000 0.547 218 D N -1.201 118.805 120.400 -0.656 0.000 2.665 218 D HA 0.027 4.629 4.640 -0.063 0.000 0.287 218 D C -1.470 174.774 176.300 -0.094 0.000 1.266 218 D CA -0.836 52.923 54.000 -0.403 0.000 0.830 218 D CB 0.994 41.719 40.800 -0.125 0.000 1.356 218 D HN -0.028 nan 8.370 nan 0.000 0.437 219 H N -0.124 118.969 119.070 0.038 0.000 3.125 219 H HA 0.350 4.868 4.556 -0.064 0.000 0.310 219 H C -0.842 174.553 175.328 0.111 0.000 0.980 219 H CA 0.754 56.880 56.048 0.131 0.000 1.422 219 H CB 0.299 30.142 29.762 0.136 0.000 1.432 219 H HN -0.071 nan 8.280 nan 0.000 0.577 220 V N 6.167 125.907 119.914 -0.289 0.000 2.447 220 V HA 0.538 4.620 4.120 -0.063 0.000 0.292 220 V C 0.617 176.387 176.094 -0.541 0.000 1.021 220 V CA 0.216 62.458 62.300 -0.097 0.000 0.850 220 V CB 1.237 33.291 31.823 0.386 0.000 1.005 220 V HN 1.054 nan 8.190 nan 0.000 0.426 221 G N 2.235 110.683 108.800 -0.587 0.000 3.166 221 G HA2 0.518 4.440 3.960 -0.063 0.000 0.267 221 G HA3 0.518 4.440 3.960 -0.063 0.000 0.267 221 G C 0.774 175.317 174.900 -0.595 0.000 1.256 221 G CA 0.244 44.963 45.100 -0.634 0.000 0.859 221 G HN 0.816 nan 8.290 nan 0.000 0.590 222 V N -0.453 119.054 119.914 -0.679 0.000 3.141 222 V HA 0.002 4.084 4.120 -0.063 0.000 0.265 222 V C 2.321 177.855 176.094 -0.933 0.000 1.126 222 V CA 2.144 63.807 62.300 -1.061 0.000 1.141 222 V CB -0.505 30.448 31.823 -1.449 0.000 0.743 222 V HN 0.749 nan 8.190 nan 0.000 0.492 223 E N 3.114 122.916 120.200 -0.662 0.000 2.233 223 E HA -0.304 4.008 4.350 -0.063 0.000 0.199 223 E C 1.989 178.183 176.600 -0.676 0.000 1.004 223 E CA 2.539 58.516 56.400 -0.704 0.000 0.819 223 E CB -0.814 28.111 29.700 -1.292 0.000 0.738 223 E HN 0.886 nan 8.360 nan 0.000 0.478 224 I N -1.484 118.629 120.570 -0.762 0.000 3.059 224 I HA 0.120 4.252 4.170 -0.063 0.000 0.270 224 I C 0.949 176.579 176.117 -0.812 0.000 1.238 224 I CA -0.161 60.589 61.300 -0.917 0.000 1.478 224 I CB -0.127 37.226 38.000 -1.078 0.000 1.097 224 I HN -0.148 nan 8.210 nan 0.000 0.455 225 L N 1.953 122.740 121.223 -0.727 0.000 2.380 225 L HA 0.437 4.740 4.340 -0.063 0.000 0.273 225 L C 0.246 176.986 176.870 -0.217 0.000 1.138 225 L CA 0.323 54.766 54.840 -0.662 0.000 0.832 225 L CB 0.984 42.279 42.059 -1.273 0.000 1.124 225 L HN 0.227 nan 8.230 nan 0.000 0.454 226 T N 1.668 116.270 114.554 0.079 0.000 2.717 226 T HA 0.217 4.529 4.350 -0.063 0.000 0.315 226 T C -2.418 172.554 174.700 0.454 0.000 1.746 226 T CA -0.635 61.634 62.100 0.282 0.000 1.001 226 T CB 1.381 70.357 68.868 0.179 0.000 1.673 226 T HN 0.184 nan 8.240 nan 0.000 0.498 227 P HA 0.188 nan 4.420 nan 0.000 0.217 227 P C -0.325 177.119 177.300 0.240 0.000 1.150 227 P CA 0.620 63.878 63.100 0.263 0.000 0.832 227 P CB 0.190 31.992 31.700 0.171 0.000 0.787 228 L N -0.880 120.486 121.223 0.239 0.000 2.505 228 L HA 0.510 4.812 4.340 -0.063 0.000 0.266 228 L C -1.543 175.460 176.870 0.222 0.000 0.954 228 L CA -1.221 53.723 54.840 0.173 0.000 0.852 228 L CB 0.994 43.134 42.059 0.134 0.000 1.282 228 L HN -0.157 nan 8.230 nan 0.000 0.403 229 F N 2.500 122.504 119.950 0.090 0.000 2.576 229 F HA 1.020 5.507 4.527 -0.066 0.000 0.313 229 F C 0.014 175.817 175.800 0.006 0.000 1.078 229 F CA -0.413 57.599 58.000 0.019 0.000 0.921 229 F CB 1.521 40.486 39.000 -0.057 0.000 1.232 229 F HN 0.623 nan 8.300 nan 0.000 0.459 230 G N 0.345 109.194 108.800 0.081 0.000 3.013 230 G HA2 0.646 4.568 3.960 -0.063 0.000 0.278 230 G HA3 0.646 4.568 3.960 -0.063 0.000 0.278 230 G C -1.689 173.361 174.900 0.249 0.000 1.353 230 G CA -1.132 43.991 45.100 0.039 0.000 1.043 230 G HN 0.760 nan 8.290 nan 0.000 0.523 231 T N 0.755 115.492 114.554 0.305 0.000 2.881 231 T HA 0.399 4.711 4.350 -0.063 0.000 0.290 231 T C -0.015 174.829 174.700 0.240 0.000 1.000 231 T CA -0.344 61.856 62.100 0.168 0.000 0.978 231 T CB 1.353 70.280 68.868 0.098 0.000 0.997 231 T HN 0.341 nan 8.240 nan 0.000 0.443 232 L N 3.399 124.673 121.223 0.085 0.000 2.477 232 L HA 0.170 4.472 4.340 -0.063 0.000 0.272 232 L C 0.919 177.926 176.870 0.229 0.000 1.157 232 L CA -0.339 54.551 54.840 0.083 0.000 0.889 232 L CB -0.065 41.973 42.059 -0.034 0.000 1.158 232 L HN 0.726 nan 8.230 nan 0.000 0.473 233 H N 6.417 125.620 119.070 0.221 0.000 3.004 233 H HA 0.014 4.534 4.556 -0.060 0.000 0.316 233 H C -1.351 174.182 175.328 0.342 0.000 1.014 233 H CA -1.042 55.190 56.048 0.308 0.000 1.454 233 H CB 1.074 31.139 29.762 0.504 0.000 1.472 233 H HN 0.368 nan 8.280 nan 0.000 0.571 234 P HA -0.110 nan 4.420 nan 0.000 0.225 234 P C 0.719 178.218 177.300 0.332 0.000 1.148 234 P CA 0.921 64.221 63.100 0.333 0.000 0.779 234 P CB 0.447 32.053 31.700 -0.157 0.000 0.780 235 S N -1.568 114.347 115.700 0.358 0.000 2.528 235 S HA 0.155 4.587 4.470 -0.063 0.000 0.219 235 S C 0.898 175.168 174.600 -0.551 0.000 0.985 235 S CA 0.467 58.513 58.200 -0.256 0.000 0.914 235 S CB -0.451 62.373 63.200 -0.628 0.000 0.776 235 S HN 0.172 nan 8.310 nan 0.000 0.526 236 F N -0.554 119.462 119.950 0.110 0.000 2.798 236 F HA 0.245 4.734 4.527 -0.062 0.000 0.328 236 F C 1.275 177.189 175.800 0.190 0.000 1.098 236 F CA -1.021 57.004 58.000 0.041 0.000 1.172 236 F CB -0.109 38.815 39.000 -0.127 0.000 1.072 236 F HN 0.237 nan 8.300 nan 0.000 0.555 237 Y N -1.007 119.499 120.300 0.343 0.000 2.352 237 Y HA 0.140 4.710 4.550 0.033 0.000 0.292 237 Y C 1.928 178.040 175.900 0.354 0.000 1.136 237 Y CA 1.161 59.471 58.100 0.351 0.000 1.227 237 Y CB -1.127 37.530 38.460 0.327 0.000 0.991 237 Y HN -0.013 nan 8.280 nan 0.000 0.545 238 G N 0.009 108.648 108.800 -0.268 0.000 3.042 238 G HA2 0.129 4.051 3.960 -0.063 0.000 0.212 238 G HA3 0.129 4.051 3.960 -0.063 0.000 0.212 238 G C 0.037 174.944 174.900 0.013 0.000 1.166 238 G CA -0.052 44.964 45.100 -0.140 0.000 0.767 238 G HN 0.294 nan 8.290 nan 0.000 0.546 239 S N 0.159 115.944 115.700 0.142 0.000 2.646 239 S HA 0.519 4.951 4.470 -0.063 0.000 0.276 239 S C 0.591 175.178 174.600 -0.022 0.000 1.222 239 S CA -0.521 57.743 58.200 0.108 0.000 1.014 239 S CB 1.559 64.927 63.200 0.279 0.000 0.991 239 S HN 0.475 nan 8.310 nan 0.000 0.533 240 S N 1.221 116.810 115.700 -0.186 0.000 2.632 240 S HA 0.249 4.681 4.470 -0.063 0.000 0.267 240 S C 1.155 175.286 174.600 -0.783 0.000 1.276 240 S CA -0.777 57.229 58.200 -0.322 0.000 0.998 240 S CB 0.610 63.697 63.200 -0.190 0.000 0.953 240 S HN 0.787 nan 8.310 nan 0.000 0.547 241 R N 0.537 120.538 120.500 -0.831 0.000 2.115 241 R HA 0.028 4.330 4.340 -0.063 0.000 0.230 241 R C 1.492 177.380 176.300 -0.687 0.000 1.111 241 R CA 1.026 56.408 56.100 -1.197 0.000 0.976 241 R CB -0.482 29.548 30.300 -0.451 0.000 0.870 241 R HN 0.583 nan 8.270 nan 0.000 0.445 242 E N 1.232 121.211 120.200 -0.369 0.000 2.204 242 E HA -0.070 4.242 4.350 -0.063 0.000 0.195 242 E C 1.838 178.321 176.600 -0.196 0.000 0.990 242 E CA 1.319 57.598 56.400 -0.202 0.000 0.821 242 E CB -0.023 29.610 29.700 -0.112 0.000 0.750 242 E HN 0.522 nan 8.360 nan 0.000 0.477 243 A N 0.135 122.803 122.820 -0.254 0.000 2.167 243 A HA 0.016 4.298 4.320 -0.063 0.000 0.214 243 A C 0.857 178.370 177.584 -0.119 0.000 1.151 243 A CA -0.170 51.788 52.037 -0.131 0.000 0.735 243 A CB -0.478 18.486 19.000 -0.060 0.000 0.802 243 A HN 0.114 nan 8.150 nan 0.000 0.467 244 F N 1.041 120.771 119.950 -0.366 0.000 2.578 244 F HA 0.069 4.550 4.527 -0.077 0.000 0.376 244 F C 1.658 177.026 175.800 -0.719 0.000 1.085 244 F CA 0.284 57.794 58.000 -0.816 0.000 1.260 244 F CB 0.640 38.965 39.000 -1.124 0.000 1.095 244 F HN 0.151 nan 8.300 nan 0.000 0.573 245 T N 0.958 115.037 114.554 -0.791 0.000 3.535 245 T HA 0.127 4.439 4.350 -0.063 0.000 0.238 245 T C 0.027 174.788 174.700 0.101 0.000 0.909 245 T CA -0.332 61.590 62.100 -0.296 0.000 0.928 245 T CB -1.305 67.417 68.868 -0.244 0.000 1.134 245 T HN 0.374 nan 8.240 nan 0.000 0.627 246 Y N 1.116 121.513 120.300 0.161 0.000 2.607 246 Y HA 0.134 4.656 4.550 -0.048 0.000 0.348 246 Y C 1.195 177.180 175.900 0.141 0.000 1.261 246 Y CA -1.096 57.132 58.100 0.213 0.000 1.480 246 Y CB 0.419 38.963 38.460 0.140 0.000 1.358 246 Y HN 0.233 nan 8.280 nan 0.000 0.630 247 E N 1.866 122.231 120.200 0.275 0.000 2.417 247 E HA -0.042 4.270 4.350 -0.063 0.000 0.261 247 E C -0.005 176.722 176.600 0.211 0.000 1.000 247 E CA 0.132 56.625 56.400 0.155 0.000 0.919 247 E CB 0.502 30.232 29.700 0.049 0.000 0.955 247 E HN 0.395 nan 8.360 nan 0.000 0.455 248 R N 3.642 124.272 120.500 0.218 0.000 2.437 248 R HA 0.187 4.489 4.340 -0.063 0.000 0.257 248 R C -0.056 176.433 176.300 0.316 0.000 0.927 248 R CA -0.001 56.280 56.100 0.302 0.000 1.078 248 R CB 0.097 30.515 30.300 0.197 0.000 1.161 248 R HN 0.392 nan 8.270 nan 0.000 0.529 249 R N 1.532 122.131 120.500 0.164 0.000 2.234 249 R HA 0.187 4.490 4.340 -0.063 0.000 0.324 249 R C -1.777 174.398 176.300 -0.208 0.000 1.054 249 R CA -1.644 54.444 56.100 -0.021 0.000 0.912 249 R CB 0.669 30.959 30.300 -0.017 0.000 1.030 249 R HN -0.199 nan 8.270 nan 0.000 0.455 250 P HA -0.155 nan 4.420 nan 0.000 0.223 250 P C 0.490 177.594 177.300 -0.326 0.000 1.144 250 P CA 1.008 63.569 63.100 -0.899 0.000 0.783 250 P CB 0.346 31.595 31.700 -0.752 0.000 0.771 251 Q N -1.219 118.471 119.800 -0.184 0.000 2.369 251 Q HA 0.015 4.317 4.340 -0.063 0.000 0.206 251 Q C 0.963 176.944 176.000 -0.031 0.000 0.963 251 Q CA 0.615 56.366 55.803 -0.087 0.000 0.894 251 Q CB -0.388 28.314 28.738 -0.059 0.000 0.965 251 Q HN 0.107 nan 8.270 nan 0.000 0.475 252 S N -0.377 115.319 115.700 -0.007 0.000 2.541 252 S HA 0.094 4.526 4.470 -0.063 0.000 0.283 252 S C 0.836 175.483 174.600 0.078 0.000 1.196 252 S CA -0.688 57.539 58.200 0.046 0.000 1.062 252 S CB 0.867 64.093 63.200 0.044 0.000 1.009 252 S HN 0.090 nan 8.310 nan 0.000 0.502 253 Q N 2.836 122.702 119.800 0.110 0.000 2.297 253 Q HA -0.091 4.211 4.340 -0.063 0.000 0.208 253 Q C 1.882 177.932 176.000 0.084 0.000 0.981 253 Q CA 1.542 57.422 55.803 0.128 0.000 0.876 253 Q CB -0.615 28.231 28.738 0.181 0.000 0.921 253 Q HN 0.814 nan 8.270 nan 0.000 0.446 254 A N -0.119 122.666 122.820 -0.059 0.000 2.238 254 A HA -0.042 4.240 4.320 -0.063 0.000 0.208 254 A C 0.427 177.972 177.584 -0.064 0.000 1.177 254 A CA -0.435 51.472 52.037 -0.216 0.000 0.804 254 A CB -0.521 18.104 19.000 -0.625 0.000 0.823 254 A HN 0.297 nan 8.150 nan 0.000 0.482 255 Y N 0.834 121.079 120.300 -0.091 0.000 2.717 255 Y HA 0.308 4.821 4.550 -0.061 0.000 0.330 255 Y C -0.308 175.540 175.900 -0.086 0.000 1.217 255 Y CA -0.124 57.940 58.100 -0.060 0.000 1.506 255 Y CB -0.033 38.406 38.460 -0.034 0.000 1.268 255 Y HN 0.207 nan 8.280 nan 0.000 0.561 256 I N 9.260 129.448 120.570 -0.636 0.000 2.499 256 I HA 0.314 4.446 4.170 -0.063 0.000 0.288 256 I C -2.396 173.254 176.117 -0.778 0.000 1.048 256 I CA -2.296 58.573 61.300 -0.718 0.000 1.062 256 I CB 2.116 39.727 38.000 -0.648 0.000 1.238 256 I HN 0.511 nan 8.210 nan 0.000 0.426 257 P HA 0.170 nan 4.420 nan 0.000 0.272 257 P C 0.143 177.383 177.300 -0.100 0.000 1.230 257 P CA -0.385 62.486 63.100 -0.382 0.000 0.788 257 P CB 0.653 32.227 31.700 -0.209 0.000 0.949 258 K N 0.982 121.383 120.400 0.002 0.000 2.127 258 K HA -0.212 4.070 4.320 -0.063 0.000 0.208 258 K C 0.714 177.321 176.600 0.011 0.000 1.047 258 K CA 2.318 58.622 56.287 0.028 0.000 0.927 258 K CB -0.627 31.891 32.500 0.029 0.000 0.716 258 K HN 0.606 nan 8.250 nan 0.000 0.450 259 D N -0.103 120.295 120.400 -0.003 0.000 2.340 259 D HA 0.052 4.655 4.640 -0.063 0.000 0.217 259 D C -0.085 176.212 176.300 -0.005 0.000 1.081 259 D CA 0.014 54.009 54.000 -0.008 0.000 0.842 259 D CB 0.219 41.014 40.800 -0.009 0.000 0.934 259 D HN 0.175 nan 8.370 nan 0.000 0.511 260 E N -0.077 120.124 120.200 0.002 0.000 2.281 260 E HA 0.651 4.963 4.350 -0.063 0.000 0.262 260 E C -0.173 176.492 176.600 0.109 0.000 0.933 260 E CA -1.262 55.136 56.400 -0.003 0.000 0.809 260 E CB 1.979 31.625 29.700 -0.090 0.000 1.242 260 E HN 0.165 nan 8.360 nan 0.000 0.418 261 G N 1.361 110.216 108.800 0.092 0.000 2.841 261 G HA2 -0.101 3.821 3.960 -0.063 0.000 0.684 261 G HA3 -0.101 3.821 3.960 -0.063 0.000 0.684 261 G C -0.530 174.505 174.900 0.226 0.000 1.273 261 G CA -0.651 44.606 45.100 0.262 0.000 0.811 261 G HN 0.525 nan 8.290 nan 0.000 0.631 262 D N 0.238 120.733 120.400 0.159 0.000 2.290 262 D HA 0.242 4.844 4.640 -0.063 0.000 0.224 262 D C 0.735 176.819 176.300 -0.359 0.000 0.967 262 D CA 1.309 55.242 54.000 -0.112 0.000 0.893 262 D CB 0.336 41.149 40.800 0.021 0.000 1.037 262 D HN 0.345 nan 8.370 nan 0.000 0.477 263 F N -1.247 118.799 119.950 0.159 0.000 2.643 263 F HA 0.312 4.793 4.527 -0.077 0.000 0.314 263 F C -0.924 174.422 175.800 -0.758 0.000 1.096 263 F CA -1.380 56.458 58.000 -0.270 0.000 0.953 263 F CB 1.770 40.467 39.000 -0.504 0.000 1.345 263 F HN -0.287 nan 8.300 nan 0.000 0.468 264 Y N 2.087 121.756 120.300 -1.051 0.000 2.404 264 Y HA 0.452 4.968 4.550 -0.056 0.000 0.344 264 Y C -1.226 174.443 175.900 -0.384 0.000 0.970 264 Y CA -1.065 56.492 58.100 -0.906 0.000 1.180 264 Y CB 0.132 37.818 38.460 -1.290 0.000 1.138 264 Y HN 0.353 nan 8.280 nan 0.000 0.510 265 Y N 5.683 125.766 120.300 -0.362 0.000 2.310 265 Y HA 0.342 4.861 4.550 -0.051 0.000 0.326 265 Y C 0.353 176.154 175.900 -0.165 0.000 1.151 265 Y CA -0.839 57.187 58.100 -0.123 0.000 1.195 265 Y CB 1.074 39.513 38.460 -0.035 0.000 1.210 265 Y HN 0.532 nan 8.280 nan 0.000 0.483 266 M N 1.743 121.477 119.600 0.223 0.000 2.216 266 M HA 0.322 4.764 4.480 -0.063 0.000 0.356 266 M C 1.197 177.623 176.300 0.210 0.000 1.205 266 M CA 0.079 55.493 55.300 0.189 0.000 1.122 266 M CB 1.026 33.655 32.600 0.049 0.000 1.571 266 M HN 0.991 nan 8.290 nan 0.000 0.464 267 G N 2.203 111.112 108.800 0.183 0.000 2.625 267 G HA2 -0.025 3.897 3.960 -0.063 0.000 0.214 267 G HA3 -0.025 3.897 3.960 -0.063 0.000 0.214 267 G C 0.959 176.065 174.900 0.343 0.000 1.132 267 G CA 0.720 45.967 45.100 0.244 0.000 0.782 267 G HN 0.856 nan 8.290 nan 0.000 0.538 268 A N -0.543 122.430 122.820 0.256 0.000 2.235 268 A HA 0.519 4.801 4.320 -0.063 0.000 0.208 268 A C 0.305 178.087 177.584 0.331 0.000 1.172 268 A CA 0.033 52.199 52.037 0.215 0.000 0.786 268 A CB -0.177 18.890 19.000 0.112 0.000 0.804 268 A HN 0.435 nan 8.150 nan 0.000 0.479 269 F N 0.224 120.320 119.950 0.245 0.000 3.306 269 F HA 0.436 4.925 4.527 -0.063 0.000 0.370 269 F C -1.300 174.666 175.800 0.276 0.000 1.251 269 F CA -1.482 56.657 58.000 0.233 0.000 1.276 269 F CB 0.771 39.972 39.000 0.335 0.000 1.682 269 F HN 0.184 nan 8.300 nan 0.000 0.697 270 F N 3.072 123.250 119.950 0.380 0.000 2.715 270 F HA 1.047 5.535 4.527 -0.065 0.000 0.318 270 F C -0.415 175.099 175.800 -0.476 0.000 1.141 270 F CA -0.742 57.174 58.000 -0.140 0.000 0.950 270 F CB 1.574 40.479 39.000 -0.158 0.000 1.374 270 F HN 0.548 nan 8.300 nan 0.000 0.477 271 G N -1.045 107.155 108.800 -1.000 0.000 2.317 271 G HA2 0.660 4.582 3.960 -0.063 0.000 0.293 271 G HA3 0.660 4.582 3.960 -0.063 0.000 0.293 271 G C -0.892 173.665 174.900 -0.571 0.000 1.287 271 G CA 0.119 44.776 45.100 -0.737 0.000 0.850 271 G HN 2.182 nan 8.290 nan 0.000 0.515 272 G N -1.312 107.529 108.800 0.069 0.000 2.351 272 G HA2 0.632 4.554 3.960 -0.063 0.000 0.279 272 G HA3 0.632 4.554 3.960 -0.063 0.000 0.279 272 G C 0.180 175.308 174.900 0.380 0.000 1.297 272 G CA 0.843 46.120 45.100 0.295 0.000 0.886 272 G HN 2.193 nan 8.290 nan 0.000 0.493 273 S N -0.879 114.963 115.700 0.237 0.000 2.608 273 S HA 0.412 4.844 4.470 -0.063 0.000 0.261 273 S C 1.557 176.143 174.600 -0.023 0.000 1.314 273 S CA 0.318 58.488 58.200 -0.050 0.000 0.992 273 S CB 1.347 64.463 63.200 -0.138 0.000 0.935 273 S HN 1.320 nan 8.310 nan 0.000 0.564 274 V N 1.408 121.266 119.914 -0.094 0.000 2.343 274 V HA -0.190 3.892 4.120 -0.063 0.000 0.247 274 V C 2.930 178.987 176.094 -0.063 0.000 1.051 274 V CA 2.328 64.590 62.300 -0.065 0.000 1.036 274 V CB -1.255 30.503 31.823 -0.107 0.000 0.654 274 V HN 0.993 nan 8.190 nan 0.000 0.451 275 Q N -0.372 119.386 119.800 -0.069 0.000 2.084 275 Q HA -0.223 4.079 4.340 -0.063 0.000 0.202 275 Q C 2.236 178.216 176.000 -0.034 0.000 0.978 275 Q CA 1.634 57.404 55.803 -0.056 0.000 0.844 275 Q CB -0.025 28.683 28.738 -0.050 0.000 0.898 275 Q HN 0.572 nan 8.270 nan 0.000 0.426 276 E N -0.241 119.954 120.200 -0.009 0.000 2.152 276 E HA -0.102 4.210 4.350 -0.063 0.000 0.192 276 E C 2.099 178.692 176.600 -0.012 0.000 0.983 276 E CA 0.869 57.276 56.400 0.013 0.000 0.818 276 E CB 0.018 29.753 29.700 0.057 0.000 0.758 276 E HN 0.259 nan 8.360 nan 0.000 0.467 277 V N 1.452 121.367 119.914 0.002 0.000 2.453 277 V HA -0.233 3.849 4.120 -0.063 0.000 0.247 277 V C 2.351 178.426 176.094 -0.031 0.000 1.048 277 V CA 1.430 63.736 62.300 0.010 0.000 1.049 277 V CB -0.495 31.370 31.823 0.070 0.000 0.672 277 V HN 0.224 nan 8.190 nan 0.000 0.457 278 Q N -0.072 119.702 119.800 -0.044 0.000 2.061 278 Q HA -0.241 4.061 4.340 -0.063 0.000 0.204 278 Q C 2.500 178.445 176.000 -0.092 0.000 0.984 278 Q CA 1.905 57.669 55.803 -0.064 0.000 0.846 278 Q CB -0.240 28.455 28.738 -0.071 0.000 0.902 278 Q HN 0.594 nan 8.270 nan 0.000 0.421 279 R N 0.259 120.701 120.500 -0.097 0.000 2.075 279 R HA -0.073 4.229 4.340 -0.063 0.000 0.232 279 R C 2.408 178.541 176.300 -0.278 0.000 1.126 279 R CA 0.980 57.013 56.100 -0.112 0.000 0.963 279 R CB -0.399 29.876 30.300 -0.043 0.000 0.858 279 R HN 0.252 nan 8.270 nan 0.000 0.435 280 L N 1.016 121.964 121.223 -0.459 0.000 2.017 280 L HA -0.174 4.128 4.340 -0.063 0.000 0.208 280 L C 2.383 178.865 176.870 -0.648 0.000 1.073 280 L CA 2.065 56.276 54.840 -1.047 0.000 0.745 280 L CB -0.453 41.153 42.059 -0.755 0.000 0.894 280 L HN 0.325 nan 8.230 nan 0.000 0.432 281 T N -2.990 111.369 114.554 -0.326 0.000 2.942 281 T HA -0.196 4.116 4.350 -0.063 0.000 0.265 281 T C 1.968 176.590 174.700 -0.130 0.000 1.062 281 T CA 1.014 62.998 62.100 -0.193 0.000 1.139 281 T CB -0.386 68.446 68.868 -0.060 0.000 0.883 281 T HN 0.384 nan 8.240 nan 0.000 0.468 282 R N 1.507 121.937 120.500 -0.117 0.000 2.073 282 R HA 0.085 4.387 4.340 -0.063 0.000 0.234 282 R C 2.697 178.955 176.300 -0.070 0.000 1.134 282 R CA 1.403 57.473 56.100 -0.049 0.000 0.952 282 R CB -0.823 29.448 30.300 -0.048 0.000 0.850 282 R HN 0.435 nan 8.270 nan 0.000 0.433 283 A N 0.408 123.150 122.820 -0.131 0.000 1.902 283 A HA -0.171 4.111 4.320 -0.063 0.000 0.217 283 A C 2.476 180.012 177.584 -0.080 0.000 1.181 283 A CA 1.586 53.584 52.037 -0.064 0.000 0.623 283 A CB -0.931 18.105 19.000 0.058 0.000 0.818 283 A HN 0.612 nan 8.150 nan 0.000 0.443 284 C N -1.782 117.417 119.300 -0.168 0.000 2.446 284 C HA -0.057 4.365 4.460 -0.063 0.000 0.277 284 C C 2.658 177.549 174.990 -0.164 0.000 1.275 284 C CA 1.246 60.174 59.018 -0.150 0.000 1.727 284 C CB -1.435 26.190 27.740 -0.192 0.000 2.010 284 C HN 0.835 nan 8.230 nan 0.000 0.486 285 H N 1.026 119.976 119.070 -0.200 0.000 2.353 285 H HA -0.110 4.408 4.556 -0.064 0.000 0.300 285 H C 2.187 177.418 175.328 -0.161 0.000 1.090 285 H CA 1.911 57.853 56.048 -0.177 0.000 1.327 285 H CB -0.353 29.331 29.762 -0.131 0.000 1.383 285 H HN 0.537 nan 8.280 nan 0.000 0.508 286 Q N -0.435 119.199 119.800 -0.278 0.000 2.083 286 Q HA -0.021 4.282 4.340 -0.063 0.000 0.198 286 Q C 2.564 178.432 176.000 -0.222 0.000 0.969 286 Q CA 1.049 56.674 55.803 -0.298 0.000 0.838 286 Q CB -0.094 28.546 28.738 -0.165 0.000 0.900 286 Q HN 0.576 nan 8.270 nan 0.000 0.436 287 A N 0.970 123.692 122.820 -0.162 0.000 1.908 287 A HA -0.208 4.074 4.320 -0.063 0.000 0.218 287 A C 2.073 179.522 177.584 -0.225 0.000 1.181 287 A CA 1.526 53.497 52.037 -0.111 0.000 0.627 287 A CB -0.525 18.495 19.000 0.032 0.000 0.818 287 A HN 0.294 nan 8.150 nan 0.000 0.445 288 M N -1.193 118.128 119.600 -0.465 0.000 2.159 288 M HA -0.126 4.316 4.480 -0.063 0.000 0.263 288 M C 2.356 178.532 176.300 -0.206 0.000 1.063 288 M CA 1.528 56.583 55.300 -0.409 0.000 1.110 288 M CB -0.454 31.924 32.600 -0.371 0.000 1.374 288 M HN 0.418 nan 8.290 nan 0.000 0.411 289 M N -0.592 118.861 119.600 -0.245 0.000 2.159 289 M HA -0.177 4.265 4.480 -0.063 0.000 0.263 289 M C 2.161 178.381 176.300 -0.133 0.000 1.063 289 M CA 1.237 56.413 55.300 -0.206 0.000 1.110 289 M CB -0.545 31.877 32.600 -0.297 0.000 1.374 289 M HN 0.132 nan 8.290 nan 0.000 0.411 290 V N 0.436 120.281 119.914 -0.115 0.000 2.295 290 V HA -0.271 3.811 4.120 -0.063 0.000 0.246 290 V C 1.735 177.809 176.094 -0.033 0.000 1.049 290 V CA 1.990 64.253 62.300 -0.062 0.000 1.024 290 V CB -0.693 31.107 31.823 -0.039 0.000 0.648 290 V HN 0.370 nan 8.190 nan 0.000 0.447 291 D N -0.565 119.829 120.400 -0.010 0.000 2.104 291 D HA -0.213 4.390 4.640 -0.063 0.000 0.194 291 D C 2.204 178.498 176.300 -0.011 0.000 0.994 291 D CA 1.573 55.588 54.000 0.025 0.000 0.830 291 D CB -0.245 40.615 40.800 0.100 0.000 0.959 291 D HN 0.522 nan 8.370 nan 0.000 0.452 292 Q N 0.138 119.908 119.800 -0.051 0.000 2.061 292 Q HA -0.177 4.125 4.340 -0.063 0.000 0.204 292 Q C 2.045 178.005 176.000 -0.067 0.000 0.984 292 Q CA 1.695 57.449 55.803 -0.083 0.000 0.846 292 Q CB -0.134 28.528 28.738 -0.127 0.000 0.902 292 Q HN 0.223 nan 8.270 nan 0.000 0.421 293 A N 1.234 124.017 122.820 -0.061 0.000 1.948 293 A HA -0.200 4.082 4.320 -0.063 0.000 0.220 293 A C 1.611 179.176 177.584 -0.032 0.000 1.177 293 A CA 1.748 53.756 52.037 -0.048 0.000 0.636 293 A CB -0.532 18.439 19.000 -0.048 0.000 0.815 293 A HN 0.490 nan 8.150 nan 0.000 0.449 294 N N -0.659 118.027 118.700 -0.024 0.000 2.461 294 N HA 0.138 4.840 4.740 -0.063 0.000 0.188 294 N C 1.023 176.530 175.510 -0.005 0.000 1.134 294 N CA 0.972 54.014 53.050 -0.013 0.000 0.878 294 N CB 0.081 38.563 38.487 -0.008 0.000 0.972 294 N HN 0.666 nan 8.380 nan 0.000 0.456 295 G N 1.094 109.889 108.800 -0.007 0.000 2.225 295 G HA2 -0.264 3.658 3.960 -0.063 0.000 0.264 295 G HA3 -0.264 3.658 3.960 -0.063 0.000 0.264 295 G C -0.251 174.668 174.900 0.033 0.000 1.060 295 G CA 0.040 45.146 45.100 0.010 0.000 0.833 295 G HN 0.334 nan 8.290 nan 0.000 0.498 296 I N -0.803 119.788 120.570 0.035 0.000 2.582 296 I HA 0.605 4.737 4.170 -0.063 0.000 0.292 296 I C -0.298 175.873 176.117 0.090 0.000 1.066 296 I CA -1.126 60.210 61.300 0.059 0.000 1.053 296 I CB 2.258 40.284 38.000 0.043 0.000 1.241 296 I HN 0.115 nan 8.210 nan 0.000 0.421 297 E N 4.584 124.866 120.200 0.135 0.000 2.165 297 E HA 0.693 5.005 4.350 -0.063 0.000 0.266 297 E C -0.680 175.995 176.600 0.125 0.000 0.889 297 E CA -0.587 55.932 56.400 0.199 0.000 0.756 297 E CB 1.719 31.664 29.700 0.409 0.000 1.131 297 E HN 0.692 nan 8.360 nan 0.000 0.411 298 A N 3.796 126.695 122.820 0.132 0.000 2.520 298 A HA 0.056 4.338 4.320 -0.063 0.000 0.235 298 A C 1.397 178.886 177.584 -0.157 0.000 1.065 298 A CA 0.298 52.338 52.037 0.005 0.000 0.764 298 A CB 0.558 19.537 19.000 -0.035 0.000 1.002 298 A HN 0.876 nan 8.150 nan 0.000 0.502 299 V N 1.543 121.339 119.914 -0.197 0.000 2.324 299 V HA -0.210 3.873 4.120 -0.063 0.000 0.250 299 V C 1.050 176.606 176.094 -0.896 0.000 1.060 299 V CA 2.183 64.217 62.300 -0.442 0.000 1.042 299 V CB -0.399 31.247 31.823 -0.296 0.000 0.650 299 V HN 0.859 nan 8.190 nan 0.000 0.450 300 W N -0.654 120.493 121.300 -0.256 0.000 2.357 300 W HA 0.467 5.093 4.660 -0.058 0.000 0.386 300 W C 0.988 177.439 176.519 -0.114 0.000 0.889 300 W CA 0.083 57.294 57.345 -0.223 0.000 2.425 300 W CB -0.144 29.361 29.460 0.075 0.000 1.244 300 W HN 0.551 nan 8.180 nan 0.000 0.646 301 H N -0.774 118.443 119.070 0.244 0.000 1.452 301 H HA -0.361 4.157 4.556 -0.062 0.000 0.090 301 H C 1.574 177.077 175.328 0.292 0.000 0.789 301 H CA 1.653 57.850 56.048 0.249 0.000 1.901 301 H CB -1.121 28.773 29.762 0.219 0.000 2.257 301 H HN 0.174 nan 8.280 nan 0.000 0.961 302 D N 0.723 121.333 120.400 0.351 0.000 2.263 302 D HA -0.129 4.473 4.640 -0.063 0.000 0.208 302 D C 1.664 178.066 176.300 0.171 0.000 0.971 302 D CA 1.725 55.856 54.000 0.218 0.000 0.867 302 D CB -0.537 40.298 40.800 0.058 0.000 0.929 302 D HN 0.685 nan 8.370 nan 0.000 0.492 303 E N 0.301 120.626 120.200 0.209 0.000 2.110 303 E HA -0.164 4.149 4.350 -0.063 0.000 0.193 303 E C 1.588 178.260 176.600 0.119 0.000 0.988 303 E CA 1.209 57.699 56.400 0.150 0.000 0.804 303 E CB 0.041 29.878 29.700 0.228 0.000 0.745 303 E HN 0.198 nan 8.360 nan 0.000 0.458 304 S N -0.517 115.287 115.700 0.173 0.000 2.383 304 S HA -0.138 4.294 4.470 -0.063 0.000 0.227 304 S C 1.550 176.103 174.600 -0.077 0.000 1.026 304 S CA 1.255 59.499 58.200 0.073 0.000 0.981 304 S CB -0.312 62.891 63.200 0.004 0.000 0.818 304 S HN 0.453 nan 8.310 nan 0.000 0.472 305 H N 0.554 119.652 119.070 0.047 0.000 2.395 305 H HA 0.092 4.611 4.556 -0.062 0.000 0.299 305 H C 2.055 177.371 175.328 -0.020 0.000 1.070 305 H CA 1.079 57.134 56.048 0.011 0.000 1.356 305 H CB -0.255 29.505 29.762 -0.003 0.000 1.401 305 H HN 0.156 nan 8.280 nan 0.000 0.524 306 L N 0.849 122.089 121.223 0.029 0.000 2.013 306 L HA -0.217 4.085 4.340 -0.063 0.000 0.212 306 L C 1.720 178.582 176.870 -0.013 0.000 1.073 306 L CA 1.742 56.525 54.840 -0.095 0.000 0.753 306 L CB -0.597 41.335 42.059 -0.212 0.000 0.890 306 L HN 0.288 nan 8.230 nan 0.000 0.432 307 N N -0.259 118.439 118.700 -0.003 0.000 2.166 307 N HA -0.232 4.470 4.740 -0.063 0.000 0.186 307 N C 1.861 177.339 175.510 -0.053 0.000 1.019 307 N CA 1.455 54.525 53.050 0.033 0.000 0.856 307 N CB -0.123 38.376 38.487 0.020 0.000 0.993 307 N HN 0.299 nan 8.380 nan 0.000 0.426 308 K N 0.857 121.209 120.400 -0.081 0.000 2.057 308 K HA -0.136 4.146 4.320 -0.063 0.000 0.206 308 K C 1.994 178.581 176.600 -0.021 0.000 1.050 308 K CA 0.997 57.218 56.287 -0.110 0.000 0.935 308 K CB -0.779 31.677 32.500 -0.074 0.000 0.715 308 K HN 0.158 nan 8.250 nan 0.000 0.439 309 Y N 0.659 120.929 120.300 -0.050 0.000 2.165 309 Y HA -0.118 4.394 4.550 -0.065 0.000 0.286 309 Y C 1.587 177.490 175.900 0.005 0.000 1.155 309 Y CA 1.907 60.014 58.100 0.011 0.000 1.164 309 Y CB -0.025 38.409 38.460 -0.045 0.000 0.978 309 Y HN 0.028 nan 8.280 nan 0.000 0.513 310 L N -0.635 120.617 121.223 0.047 0.000 2.395 310 L HA -0.110 4.192 4.340 -0.063 0.000 0.218 310 L C 2.165 178.978 176.870 -0.095 0.000 1.130 310 L CA 0.398 55.192 54.840 -0.077 0.000 0.826 310 L CB -0.367 41.517 42.059 -0.290 0.000 0.941 310 L HN 0.324 nan 8.230 nan 0.000 0.451 311 L N -0.410 120.759 121.223 -0.091 0.000 2.072 311 L HA -0.099 4.203 4.340 -0.063 0.000 0.205 311 L C 2.598 179.288 176.870 -0.300 0.000 1.079 311 L CA 1.630 56.374 54.840 -0.161 0.000 0.752 311 L CB -0.347 41.595 42.059 -0.194 0.000 0.906 311 L HN 0.055 nan 8.230 nan 0.000 0.436 312 R N -0.858 119.418 120.500 -0.374 0.000 2.173 312 R HA 0.140 4.442 4.340 -0.063 0.000 0.208 312 R C 0.018 175.813 176.300 -0.841 0.000 1.035 312 R CA 0.513 56.274 56.100 -0.565 0.000 1.004 312 R CB -0.653 29.297 30.300 -0.585 0.000 0.917 312 R HN 0.509 nan 8.270 nan 0.000 0.462 313 H N 0.250 119.020 119.070 -0.499 0.000 2.791 313 H HA 0.314 4.832 4.556 -0.064 0.000 0.272 313 H C -0.604 174.510 175.328 -0.357 0.000 1.188 313 H CA -0.448 55.317 56.048 -0.472 0.000 1.436 313 H CB 0.924 30.261 29.762 -0.708 0.000 1.467 313 H HN -0.263 nan 8.280 nan 0.000 0.500 314 K N 4.207 124.421 120.400 -0.311 0.000 2.350 314 K HA 0.143 4.425 4.320 -0.063 0.000 0.279 314 K C -2.301 174.264 176.600 -0.058 0.000 1.027 314 K CA -1.723 54.313 56.287 -0.418 0.000 0.969 314 K CB 0.558 32.350 32.500 -1.180 0.000 0.954 314 K HN 0.384 nan 8.250 nan 0.000 0.474 315 P HA -0.027 nan 4.420 nan 0.000 0.271 315 P C 0.407 177.966 177.300 0.430 0.000 1.216 315 P CA -0.083 63.170 63.100 0.255 0.000 0.776 315 P CB 0.783 32.601 31.700 0.198 0.000 0.881 316 T N -0.622 114.113 114.554 0.301 0.000 3.088 316 T HA 0.102 4.414 4.350 -0.063 0.000 0.259 316 T C 0.574 175.402 174.700 0.213 0.000 1.122 316 T CA 0.662 62.930 62.100 0.281 0.000 1.095 316 T CB -0.032 68.965 68.868 0.215 0.000 0.930 316 T HN 0.357 nan 8.240 nan 0.000 0.508 317 K N 0.118 120.640 120.400 0.203 0.000 2.508 317 K HA 0.678 4.960 4.320 -0.063 0.000 0.260 317 K C -1.859 174.807 176.600 0.110 0.000 0.949 317 K CA -0.905 55.433 56.287 0.085 0.000 0.834 317 K CB 3.180 35.656 32.500 -0.041 0.000 1.365 317 K HN -0.116 nan 8.250 nan 0.000 0.437 318 V N 2.995 122.906 119.914 -0.004 0.000 2.588 318 V HA 0.388 4.470 4.120 -0.063 0.000 0.304 318 V C -0.529 175.421 176.094 -0.240 0.000 1.042 318 V CA -0.936 61.350 62.300 -0.022 0.000 0.877 318 V CB 1.587 33.379 31.823 -0.051 0.000 0.996 318 V HN 0.558 nan 8.190 nan 0.000 0.425 319 L N 4.101 125.141 121.223 -0.306 0.000 2.305 319 L HA 0.444 4.746 4.340 -0.063 0.000 0.281 319 L C 1.003 177.602 176.870 -0.452 0.000 1.085 319 L CA -0.085 54.423 54.840 -0.553 0.000 0.813 319 L CB 1.666 43.247 42.059 -0.797 0.000 1.157 319 L HN 0.867 nan 8.230 nan 0.000 0.436 320 S N 2.939 118.271 115.700 -0.614 0.000 2.596 320 S HA 0.174 4.607 4.470 -0.063 0.000 0.260 320 S C -1.920 172.437 174.600 -0.404 0.000 1.336 320 S CA -0.945 56.724 58.200 -0.885 0.000 0.993 320 S CB 0.528 62.559 63.200 -1.949 0.000 0.923 320 S HN 0.456 nan 8.310 nan 0.000 0.567 321 P HA 0.063 nan 4.420 nan 0.000 0.239 321 P C 0.683 177.943 177.300 -0.067 0.000 1.184 321 P CA 0.569 63.635 63.100 -0.058 0.000 0.760 321 P CB -0.136 31.596 31.700 0.053 0.000 0.884 322 E N -1.304 118.745 120.200 -0.252 0.000 2.171 322 E HA -0.212 4.100 4.350 -0.063 0.000 0.197 322 E C 0.826 177.268 176.600 -0.264 0.000 0.997 322 E CA 1.209 57.420 56.400 -0.316 0.000 0.810 322 E CB -0.498 28.995 29.700 -0.344 0.000 0.738 322 E HN 0.456 nan 8.360 nan 0.000 0.467 323 Y N -0.786 119.486 120.300 -0.046 0.000 2.482 323 Y HA 0.215 4.725 4.550 -0.066 0.000 0.270 323 Y C 0.242 176.355 175.900 0.355 0.000 1.152 323 Y CA 0.050 58.215 58.100 0.110 0.000 1.292 323 Y CB 0.776 39.116 38.460 -0.199 0.000 1.070 323 Y HN -0.058 nan 8.280 nan 0.000 0.528 324 L N 0.139 121.566 121.223 0.340 0.000 2.628 324 L HA 0.257 4.559 4.340 -0.063 0.000 0.258 324 L C -1.550 175.471 176.870 0.251 0.000 1.027 324 L CA -0.751 54.272 54.840 0.304 0.000 0.910 324 L CB 0.702 42.939 42.059 0.298 0.000 1.157 324 L HN 0.144 nan 8.230 nan 0.000 0.452 325 W N 3.540 124.768 121.300 -0.119 0.000 2.882 325 W HA 0.503 5.114 4.660 -0.081 0.000 0.345 325 W C -1.282 175.143 176.519 -0.157 0.000 1.125 325 W CA -0.596 56.666 57.345 -0.138 0.000 1.167 325 W CB 2.355 31.701 29.460 -0.191 0.000 1.431 325 W HN 0.423 nan 8.180 nan 0.000 0.543 326 D N 2.871 122.740 120.400 -0.886 0.000 2.421 326 D HA 0.083 4.685 4.640 -0.063 0.000 0.254 326 D C 0.464 176.442 176.300 -0.537 0.000 1.238 326 D CA -0.104 53.578 54.000 -0.530 0.000 0.919 326 D CB 1.794 42.333 40.800 -0.435 0.000 1.152 326 D HN 0.509 nan 8.370 nan 0.000 0.552 327 Q N 2.633 122.353 119.800 -0.133 0.000 2.245 327 Q HA -0.137 4.166 4.340 -0.063 0.000 0.201 327 Q C 1.574 177.601 176.000 0.045 0.000 0.955 327 Q CA 0.932 56.796 55.803 0.102 0.000 0.870 327 Q CB 0.367 29.209 28.738 0.173 0.000 0.945 327 Q HN 0.641 nan 8.270 nan 0.000 0.461 328 Q N 0.013 119.800 119.800 -0.021 0.000 2.079 328 Q HA -0.183 4.119 4.340 -0.063 0.000 0.200 328 Q C 1.990 177.971 176.000 -0.032 0.000 0.974 328 Q CA 1.181 56.979 55.803 -0.008 0.000 0.840 328 Q CB -0.036 28.688 28.738 -0.023 0.000 0.898 328 Q HN 0.411 nan 8.270 nan 0.000 0.430 329 L N -0.112 121.050 121.223 -0.102 0.000 2.072 329 L HA 0.018 4.320 4.340 -0.063 0.000 0.205 329 L C 1.552 178.361 176.870 -0.101 0.000 1.079 329 L CA 1.591 56.360 54.840 -0.120 0.000 0.752 329 L CB 0.140 42.087 42.059 -0.186 0.000 0.906 329 L HN 0.329 nan 8.230 nan 0.000 0.436 330 L N -1.803 119.343 121.223 -0.129 0.000 2.966 330 L HA 0.473 4.775 4.340 -0.063 0.000 0.262 330 L C 1.195 178.234 176.870 0.282 0.000 1.165 330 L CA 0.122 54.949 54.840 -0.023 0.000 0.978 330 L CB -0.011 41.828 42.059 -0.367 0.000 1.337 330 L HN 0.364 nan 8.230 nan 0.000 0.563 331 G N 0.724 109.696 108.800 0.286 0.000 2.528 331 G HA2 -0.332 3.590 3.960 -0.063 0.000 0.262 331 G HA3 -0.332 3.590 3.960 -0.063 0.000 0.262 331 G C -1.056 174.183 174.900 0.564 0.000 1.200 331 G CA 0.148 45.468 45.100 0.367 0.000 0.951 331 G HN 0.173 nan 8.290 nan 0.000 0.566 332 W N 2.791 124.234 121.300 0.239 0.000 2.330 332 W HA 0.564 5.183 4.660 -0.069 0.000 0.286 332 W C -2.250 174.297 176.519 0.047 0.000 1.019 332 W CA -2.055 55.347 57.345 0.096 0.000 1.485 332 W CB -0.080 29.404 29.460 0.040 0.000 1.457 332 W HN 0.586 nan 8.180 nan 0.000 0.359 333 P HA 0.265 nan 4.420 nan 0.000 0.272 333 P C 0.828 178.254 177.300 0.209 0.000 1.230 333 P CA 0.171 63.432 63.100 0.268 0.000 0.788 333 P CB 0.889 32.758 31.700 0.282 0.000 0.949 334 A N 1.726 124.617 122.820 0.118 0.000 1.978 334 A HA -0.161 4.122 4.320 -0.063 0.000 0.220 334 A C 1.808 179.418 177.584 0.043 0.000 1.170 334 A CA 2.078 54.146 52.037 0.052 0.000 0.636 334 A CB -1.581 17.429 19.000 0.017 0.000 0.810 334 A HN 0.517 nan 8.150 nan 0.000 0.448 335 V N -2.530 117.414 119.914 0.050 0.000 3.078 335 V HA 0.141 4.223 4.120 -0.063 0.000 0.265 335 V C 0.817 176.927 176.094 0.027 0.000 1.122 335 V CA 0.615 62.901 62.300 -0.023 0.000 1.141 335 V CB -1.052 30.736 31.823 -0.058 0.000 0.735 335 V HN 0.350 nan 8.190 nan 0.000 0.498 336 L N 1.122 122.376 121.223 0.053 0.000 2.259 336 L HA 0.467 4.769 4.340 -0.063 0.000 0.288 336 L C 1.487 178.493 176.870 0.227 0.000 1.051 336 L CA -0.259 54.596 54.840 0.024 0.000 0.824 336 L CB 1.168 43.000 42.059 -0.378 0.000 1.206 336 L HN 0.101 nan 8.230 nan 0.000 0.429 337 R N 1.604 122.204 120.500 0.168 0.000 2.161 337 R HA 0.109 4.411 4.340 -0.063 0.000 0.213 337 R C -0.012 176.439 176.300 0.251 0.000 1.055 337 R CA 0.769 56.980 56.100 0.185 0.000 0.996 337 R CB 0.303 30.654 30.300 0.085 0.000 0.901 337 R HN 0.490 nan 8.270 nan 0.000 0.456 338 K N 0.621 121.092 120.400 0.117 0.000 2.464 338 K HA 0.386 4.668 4.320 -0.063 0.000 0.253 338 K C -1.207 175.226 176.600 -0.277 0.000 0.933 338 K CA -0.568 55.735 56.287 0.026 0.000 0.801 338 K CB 2.507 34.998 32.500 -0.016 0.000 1.271 338 K HN -0.110 nan 8.250 nan 0.000 0.430 339 L N 4.047 124.987 121.223 -0.471 0.000 2.283 339 L HA 0.415 4.717 4.340 -0.063 0.000 0.281 339 L C 1.018 177.703 176.870 -0.308 0.000 1.033 339 L CA -0.388 54.104 54.840 -0.581 0.000 0.848 339 L CB 0.854 42.390 42.059 -0.872 0.000 1.226 339 L HN 0.535 nan 8.230 nan 0.000 0.429 340 R N 2.299 122.653 120.500 -0.243 0.000 2.128 340 R HA 0.168 4.470 4.340 -0.063 0.000 0.211 340 R C -0.356 175.970 176.300 0.042 0.000 1.067 340 R CA 0.705 56.719 56.100 -0.142 0.000 1.010 340 R CB 0.465 30.585 30.300 -0.300 0.000 0.922 340 R HN 0.311 nan 8.270 nan 0.000 0.457 341 F N 1.600 121.447 119.950 -0.172 0.000 2.689 341 F HA 0.275 4.764 4.527 -0.064 0.000 0.332 341 F C -1.163 174.555 175.800 -0.137 0.000 1.209 341 F CA -0.968 56.880 58.000 -0.253 0.000 1.028 341 F CB 1.579 40.447 39.000 -0.221 0.000 1.291 341 F HN -0.098 nan 8.300 nan 0.000 0.500 342 T N 2.370 116.691 114.554 -0.388 0.000 2.906 342 T HA 0.867 5.179 4.350 -0.063 0.000 0.295 342 T C -0.280 174.200 174.700 -0.366 0.000 1.061 342 T CA -0.756 61.183 62.100 -0.270 0.000 1.000 342 T CB 1.629 70.435 68.868 -0.104 0.000 1.103 342 T HN 0.935 nan 8.240 nan 0.000 0.486 343 A N 1.718 124.366 122.820 -0.286 0.000 2.498 343 A HA 0.528 4.810 4.320 -0.063 0.000 0.239 343 A C 0.387 177.876 177.584 -0.159 0.000 1.068 343 A CA -0.485 51.401 52.037 -0.253 0.000 0.766 343 A CB -0.208 18.665 19.000 -0.213 0.000 1.003 343 A HN 0.896 nan 8.150 nan 0.000 0.497 344 V N 5.806 125.640 119.914 -0.133 0.000 2.461 344 V HA 0.228 4.310 4.120 -0.063 0.000 0.275 344 V C -1.429 174.675 176.094 0.017 0.000 1.047 344 V CA -0.947 61.347 62.300 -0.010 0.000 0.955 344 V CB 0.514 32.408 31.823 0.119 0.000 0.988 344 V HN 0.922 nan 8.190 nan 0.000 0.471 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.113 63.100 0.021 0.000 0.800 345 P CB 0.000 31.713 31.700 0.022 0.000 0.726