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 3d4e_1_A DATA FIRST_RESID 45 DATA SEQUENCE KTENLDFRLS FNKIKVTTDQ NHFSGGTSIE QLKQWFGDPN KSEQRNAGNI DATA SEQUENCE TLDSYTWVKD GAVINAQLYK NSTVARSISN FSFSREAKIG KEDYDELKIG DATA SEQUENCE ESYKKIVEKL GEPDVLSQSX SSDKEEXQTV WSSGIKTKSS SATIELYFEN DATA SEQUENCE GLLKNKTQKD LE 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 45 K HA 0.000 nan 4.320 nan 0.000 0.191 45 K C 0.000 176.644 176.600 0.074 0.000 0.988 45 K CA 0.000 56.323 56.287 0.060 0.000 0.838 45 K CB 0.000 32.528 32.500 0.047 0.000 1.064 46 T N 2.537 117.161 114.554 0.117 0.000 2.749 46 T HA 0.577 4.927 4.350 -0.000 0.000 0.295 46 T C 0.642 175.425 174.700 0.138 0.000 0.936 46 T CA 0.504 62.692 62.100 0.146 0.000 1.060 46 T CB 0.980 70.030 68.868 0.303 0.000 0.904 46 T HN 1.026 nan 8.240 nan 0.000 0.500 47 E N 2.440 122.692 120.200 0.086 0.000 2.343 47 E HA 0.362 4.712 4.350 -0.000 0.000 0.269 47 E C 0.791 177.500 176.600 0.181 0.000 1.047 47 E CA -0.737 55.719 56.400 0.092 0.000 0.874 47 E CB 0.024 29.747 29.700 0.038 0.000 1.033 47 E HN 0.711 nan 8.360 nan 0.000 0.409 48 N N -0.552 118.256 118.700 0.180 0.000 2.850 48 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 48 N C 0.807 176.502 175.510 0.309 0.000 1.060 48 N CA 0.961 54.155 53.050 0.241 0.000 0.825 48 N CB -1.325 37.343 38.487 0.302 0.000 1.132 48 N HN 0.666 nan 8.380 nan 0.000 0.564 49 L N 0.838 122.224 121.223 0.273 0.000 2.042 49 L HA -0.065 4.274 4.340 -0.000 0.000 0.210 49 L C 1.653 178.586 176.870 0.105 0.000 1.076 49 L CA 2.150 57.132 54.840 0.237 0.000 0.749 49 L CB -0.436 41.773 42.059 0.250 0.000 0.893 49 L HN 0.132 nan 8.230 nan 0.000 0.432 50 D N -1.190 119.276 120.400 0.111 0.000 2.178 50 D HA -0.212 4.427 4.640 -0.000 0.000 0.201 50 D C 1.992 178.341 176.300 0.083 0.000 0.980 50 D CA 1.145 55.185 54.000 0.066 0.000 0.842 50 D CB -0.225 40.609 40.800 0.056 0.000 0.948 50 D HN 0.383 nan 8.370 nan 0.000 0.472 51 F N 1.638 121.571 119.950 -0.027 0.000 2.102 51 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 51 F C 2.400 178.159 175.800 -0.069 0.000 1.105 51 F CA 1.172 59.189 58.000 0.029 0.000 1.239 51 F CB -0.052 38.968 39.000 0.034 0.000 0.991 51 F HN -0.216 nan 8.300 nan 0.000 0.474 52 R N 0.687 121.025 120.500 -0.270 0.000 2.081 52 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 52 R C 2.105 178.268 176.300 -0.228 0.000 1.131 52 R CA 1.965 57.711 56.100 -0.591 0.000 0.960 52 R CB -0.993 28.423 30.300 -1.472 0.000 0.856 52 R HN 0.453 nan 8.270 nan 0.000 0.436 53 L N -0.206 120.947 121.223 -0.117 0.000 2.109 53 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 53 L C 2.233 179.022 176.870 -0.136 0.000 1.086 53 L CA 1.329 56.134 54.840 -0.058 0.000 0.760 53 L CB -0.387 41.659 42.059 -0.023 0.000 0.910 53 L HN 0.206 nan 8.230 nan 0.000 0.437 54 S N -0.069 115.524 115.700 -0.179 0.000 2.399 54 S HA -0.191 4.279 4.470 -0.000 0.000 0.231 54 S C 1.769 176.268 174.600 -0.169 0.000 1.022 54 S CA 1.096 59.087 58.200 -0.348 0.000 0.983 54 S CB -0.390 62.479 63.200 -0.552 0.000 0.803 54 S HN 0.364 nan 8.310 nan 0.000 0.480 55 F N 3.436 123.309 119.950 -0.128 0.000 2.202 55 F HA -0.142 4.385 4.527 -0.000 0.000 0.301 55 F C 1.697 177.413 175.800 -0.142 0.000 1.082 55 F CA 1.115 59.044 58.000 -0.119 0.000 1.313 55 F CB -0.389 38.455 39.000 -0.259 0.000 1.024 55 F HN 0.150 nan 8.300 nan 0.000 0.495 56 N N 0.663 119.268 118.700 -0.158 0.000 2.453 56 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 56 N C 1.464 176.781 175.510 -0.321 0.000 1.041 56 N CA 0.900 53.820 53.050 -0.218 0.000 0.900 56 N CB -0.276 38.146 38.487 -0.108 0.000 0.961 56 N HN 0.444 nan 8.380 nan 0.000 0.443 57 K N 0.239 120.360 120.400 -0.464 0.000 2.366 57 K HA 0.132 4.452 4.320 -0.000 0.000 0.198 57 K C 0.413 176.786 176.600 -0.379 0.000 1.044 57 K CA 0.302 56.204 56.287 -0.641 0.000 0.973 57 K CB 0.355 31.975 32.500 -1.467 0.000 0.767 57 K HN 0.154 nan 8.250 nan 0.000 0.475 58 I N 2.296 122.700 120.570 -0.277 0.000 2.396 58 I HA 0.033 4.203 4.170 -0.000 0.000 0.289 58 I C 0.146 176.177 176.117 -0.144 0.000 1.056 58 I CA -0.178 61.077 61.300 -0.076 0.000 1.365 58 I CB 0.571 38.456 38.000 -0.192 0.000 1.407 58 I HN -0.061 nan 8.210 nan 0.000 0.509 59 K N 6.787 127.180 120.400 -0.013 0.000 2.307 59 K HA 0.442 4.762 4.320 -0.000 0.000 0.263 59 K C -1.087 175.522 176.600 0.014 0.000 0.973 59 K CA -0.594 55.683 56.287 -0.016 0.000 0.846 59 K CB 1.676 34.190 32.500 0.023 0.000 1.100 59 K HN 0.373 nan 8.250 nan 0.000 0.438 60 V N 3.269 123.184 119.914 0.001 0.000 2.614 60 V HA 0.005 4.125 4.120 -0.000 0.000 0.291 60 V C 0.950 177.081 176.094 0.061 0.000 1.049 60 V CA -0.229 62.095 62.300 0.040 0.000 1.038 60 V CB 1.272 33.112 31.823 0.030 0.000 0.980 60 V HN 0.889 nan 8.190 nan 0.000 0.481 61 T N 3.177 117.791 114.554 0.099 0.000 2.946 61 T HA -0.012 4.338 4.350 -0.000 0.000 0.312 61 T C 1.118 175.870 174.700 0.087 0.000 1.066 61 T CA 0.690 62.856 62.100 0.111 0.000 1.138 61 T CB 0.451 69.428 68.868 0.182 0.000 1.014 61 T HN 1.097 nan 8.240 nan 0.000 0.544 62 T N 0.573 115.160 114.554 0.054 0.000 3.092 62 T HA 0.201 4.551 4.350 -0.000 0.000 0.258 62 T C 0.219 174.916 174.700 -0.006 0.000 1.031 62 T CA -0.393 61.724 62.100 0.028 0.000 0.925 62 T CB 0.132 69.012 68.868 0.020 0.000 1.036 62 T HN 0.565 nan 8.240 nan 0.000 0.544 63 D N 1.827 122.216 120.400 -0.018 0.000 2.441 63 D HA 0.191 4.831 4.640 -0.000 0.000 0.221 63 D C 0.963 177.090 176.300 -0.290 0.000 1.156 63 D CA -0.272 53.666 54.000 -0.102 0.000 0.896 63 D CB 1.004 41.775 40.800 -0.049 0.000 1.028 63 D HN 0.289 nan 8.370 nan 0.000 0.509 64 Q N 2.135 121.763 119.800 -0.287 0.000 2.444 64 Q HA 0.015 4.355 4.340 -0.000 0.000 0.206 64 Q C 0.786 176.421 176.000 -0.608 0.000 0.948 64 Q CA 0.243 55.809 55.803 -0.395 0.000 0.946 64 Q CB 0.370 29.004 28.738 -0.174 0.000 1.027 64 Q HN 0.411 nan 8.270 nan 0.000 0.513 65 N N -0.240 118.106 118.700 -0.591 0.000 2.258 65 N HA -0.040 4.700 4.740 -0.000 0.000 0.183 65 N C 0.972 175.864 175.510 -1.032 0.000 1.029 65 N CA 1.104 53.716 53.050 -0.729 0.000 0.857 65 N CB 0.217 38.334 38.487 -0.616 0.000 1.008 65 N HN 0.295 nan 8.380 nan 0.000 0.433 66 H N -1.474 117.320 119.070 -0.460 0.000 3.230 66 H HA 0.233 4.789 4.556 -0.000 0.000 0.259 66 H C -0.336 175.000 175.328 0.013 0.000 1.195 66 H CA -0.285 55.657 56.048 -0.177 0.000 1.112 66 H CB 0.532 30.295 29.762 0.000 0.000 1.638 66 H HN 0.019 nan 8.280 nan 0.000 0.624 67 F N 1.138 121.179 119.950 0.152 0.000 3.018 67 F HA -0.268 4.259 4.527 -0.000 0.000 0.287 67 F C 0.886 176.785 175.800 0.167 0.000 0.813 67 F CA 0.557 58.647 58.000 0.149 0.000 1.209 67 F CB -2.451 36.658 39.000 0.181 0.000 1.321 67 F HN 0.104 nan 8.300 nan 0.000 0.477 68 S N -0.193 115.635 115.700 0.213 0.000 2.617 68 S HA 0.650 5.120 4.470 -0.000 0.000 0.269 68 S C 1.306 175.976 174.600 0.116 0.000 1.292 68 S CA 0.102 58.398 58.200 0.160 0.000 1.010 68 S CB 1.782 65.050 63.200 0.114 0.000 0.944 68 S HN 1.826 nan 8.310 nan 0.000 0.536 69 G N 0.529 109.385 108.800 0.093 0.000 2.176 69 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.253 69 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.253 69 G C 0.545 175.489 174.900 0.074 0.000 0.979 69 G CA -0.032 45.109 45.100 0.069 0.000 0.641 69 G HN 1.374 nan 8.290 nan 0.000 0.530 70 G N -0.422 108.436 108.800 0.096 0.000 2.634 70 G HA2 0.514 4.474 3.960 -0.000 0.000 0.255 70 G HA3 0.514 4.474 3.960 -0.000 0.000 0.255 70 G C 0.455 175.400 174.900 0.076 0.000 1.205 70 G CA 0.627 45.782 45.100 0.092 0.000 0.884 70 G HN 0.619 nan 8.290 nan 0.000 0.549 71 T N 0.512 115.113 114.554 0.079 0.000 2.940 71 T HA 0.332 4.682 4.350 -0.000 0.000 0.309 71 T C 1.081 175.791 174.700 0.017 0.000 1.056 71 T CA 0.359 62.495 62.100 0.061 0.000 1.137 71 T CB 0.608 69.549 68.868 0.121 0.000 0.976 71 T HN 0.819 nan 8.240 nan 0.000 0.547 72 S N 2.206 117.874 115.700 -0.052 0.000 2.713 72 S HA 0.388 4.858 4.470 -0.000 0.000 0.283 72 S C 1.262 175.780 174.600 -0.137 0.000 1.161 72 S CA -0.904 57.254 58.200 -0.070 0.000 0.999 72 S CB 0.715 63.866 63.200 -0.081 0.000 1.039 72 S HN 0.479 nan 8.310 nan 0.000 0.548 73 I N 1.138 121.626 120.570 -0.137 0.000 2.315 73 I HA -0.025 4.145 4.170 -0.000 0.000 0.248 73 I C 2.030 178.023 176.117 -0.206 0.000 1.117 73 I CA 1.520 62.680 61.300 -0.234 0.000 1.404 73 I CB -0.976 36.826 38.000 -0.329 0.000 1.071 73 I HN 0.824 nan 8.210 nan 0.000 0.419 74 E N 0.169 120.262 120.200 -0.178 0.000 2.077 74 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 74 E C 2.208 178.620 176.600 -0.314 0.000 0.989 74 E CA 1.517 57.805 56.400 -0.187 0.000 0.800 74 E CB -0.283 29.332 29.700 -0.141 0.000 0.746 74 E HN 0.604 nan 8.360 nan 0.000 0.452 75 Q N -0.018 119.524 119.800 -0.430 0.000 2.046 75 Q HA -0.091 4.248 4.340 -0.000 0.000 0.200 75 Q C 2.304 177.604 176.000 -1.167 0.000 0.975 75 Q CA 1.038 56.330 55.803 -0.852 0.000 0.836 75 Q CB -0.169 28.030 28.738 -0.898 0.000 0.896 75 Q HN 0.275 nan 8.270 nan 0.000 0.428 76 L N 0.679 121.509 121.223 -0.654 0.000 2.042 76 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 76 L C 2.275 179.035 176.870 -0.184 0.000 1.076 76 L CA 1.387 56.033 54.840 -0.324 0.000 0.749 76 L CB -0.304 41.695 42.059 -0.100 0.000 0.893 76 L HN 0.154 nan 8.230 nan 0.000 0.432 77 K N -0.611 119.714 120.400 -0.126 0.000 2.155 77 K HA -0.203 4.117 4.320 -0.000 0.000 0.203 77 K C 2.111 178.661 176.600 -0.083 0.000 1.052 77 K CA 0.907 57.210 56.287 0.026 0.000 0.948 77 K CB -0.114 32.408 32.500 0.036 0.000 0.728 77 K HN 0.320 nan 8.250 nan 0.000 0.448 78 Q N 0.005 119.642 119.800 -0.270 0.000 2.135 78 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 78 Q C 1.295 177.195 176.000 -0.168 0.000 0.981 78 Q CA 1.462 57.110 55.803 -0.259 0.000 0.856 78 Q CB 0.118 28.627 28.738 -0.382 0.000 0.902 78 Q HN 0.415 nan 8.270 nan 0.000 0.425 79 W N -1.244 119.890 121.300 -0.278 0.000 2.539 79 W HA 0.083 4.743 4.660 -0.000 0.000 0.281 79 W C 1.226 177.320 176.519 -0.709 0.000 1.220 79 W CA 0.113 57.113 57.345 -0.575 0.000 1.332 79 W CB -0.361 28.555 29.460 -0.906 0.000 1.095 79 W HN 0.143 nan 8.180 nan 0.000 0.571 80 F N -0.370 119.544 119.950 -0.060 0.000 2.728 80 F HA 0.464 4.991 4.527 -0.000 0.000 0.314 80 F C 1.617 177.465 175.800 0.081 0.000 1.094 80 F CA 0.401 58.298 58.000 -0.172 0.000 1.217 80 F CB -0.349 38.072 39.000 -0.965 0.000 1.056 80 F HN -0.058 nan 8.300 nan 0.000 0.577 81 G N 0.596 109.555 108.800 0.264 0.000 2.645 81 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.239 81 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.239 81 G C -0.838 174.355 174.900 0.490 0.000 1.331 81 G CA -0.703 44.578 45.100 0.302 0.000 0.890 81 G HN 0.052 nan 8.290 nan 0.000 0.572 82 D N 2.557 123.156 120.400 0.332 0.000 2.414 82 D HA 0.447 5.087 4.640 -0.000 0.000 0.242 82 D C -1.582 174.835 176.300 0.196 0.000 1.129 82 D CA -0.253 53.897 54.000 0.249 0.000 0.885 82 D CB 0.752 41.623 40.800 0.118 0.000 1.198 82 D HN 0.282 nan 8.370 nan 0.000 0.437 83 P HA 0.101 nan 4.420 nan 0.000 0.272 83 P C 0.078 177.170 177.300 -0.347 0.000 1.223 83 P CA -0.196 62.409 63.100 -0.826 0.000 0.784 83 P CB 0.683 31.854 31.700 -0.882 0.000 0.923 84 N N 0.366 118.877 118.700 -0.315 0.000 2.270 84 N HA -0.074 4.666 4.740 -0.000 0.000 0.181 84 N C 0.558 175.986 175.510 -0.137 0.000 1.016 84 N CA 1.201 54.170 53.050 -0.135 0.000 0.870 84 N CB 0.032 38.482 38.487 -0.063 0.000 0.979 84 N HN 0.421 nan 8.380 nan 0.000 0.431 85 K N -0.174 120.106 120.400 -0.199 0.000 2.546 85 K HA 0.408 4.728 4.320 -0.000 0.000 0.264 85 K C -1.718 174.767 176.600 -0.191 0.000 0.937 85 K CA -0.679 55.517 56.287 -0.152 0.000 0.833 85 K CB 1.541 33.974 32.500 -0.111 0.000 1.378 85 K HN 0.066 nan 8.250 nan 0.000 0.432 86 S N 1.386 116.985 115.700 -0.169 0.000 2.556 86 S HA 0.660 5.129 4.470 -0.000 0.000 0.271 86 S C -1.555 172.911 174.600 -0.224 0.000 1.135 86 S CA -0.875 57.174 58.200 -0.251 0.000 0.858 86 S CB 1.741 64.785 63.200 -0.261 0.000 1.114 86 S HN 0.691 nan 8.310 nan 0.000 0.468 87 E N 0.614 120.644 120.200 -0.284 0.000 2.390 87 E HA 0.360 4.710 4.350 -0.000 0.000 0.280 87 E C -1.539 174.934 176.600 -0.211 0.000 0.992 87 E CA -0.962 55.320 56.400 -0.197 0.000 0.790 87 E CB 1.396 31.015 29.700 -0.135 0.000 1.248 87 E HN 0.676 nan 8.360 nan 0.000 0.447 88 Q N 1.890 121.603 119.800 -0.145 0.000 2.274 88 Q HA 0.270 4.610 4.340 -0.000 0.000 0.256 88 Q C -0.867 175.084 176.000 -0.083 0.000 0.927 88 Q CA -0.531 55.203 55.803 -0.114 0.000 0.939 88 Q CB 0.856 29.546 28.738 -0.081 0.000 1.201 88 Q HN 0.408 nan 8.270 nan 0.000 0.426 89 R N 3.651 124.108 120.500 -0.071 0.000 2.246 89 R HA 0.409 4.749 4.340 -0.000 0.000 0.332 89 R C -0.849 175.433 176.300 -0.030 0.000 0.974 89 R CA -0.621 55.450 56.100 -0.049 0.000 0.837 89 R CB 0.872 31.144 30.300 -0.047 0.000 1.145 89 R HN 0.540 nan 8.270 nan 0.000 0.467 90 N N 1.562 120.247 118.700 -0.025 0.000 2.399 90 N HA 0.527 5.267 4.740 -0.000 0.000 0.295 90 N C -1.130 174.371 175.510 -0.015 0.000 1.048 90 N CA -0.470 52.571 53.050 -0.015 0.000 0.886 90 N CB 2.293 40.771 38.487 -0.014 0.000 1.185 90 N HN 0.606 nan 8.380 nan 0.000 0.487 91 A N 0.839 123.651 122.820 -0.013 0.000 2.442 91 A HA 0.698 5.018 4.320 -0.000 0.000 0.284 91 A C 0.684 178.261 177.584 -0.012 0.000 1.058 91 A CA 0.017 52.044 52.037 -0.015 0.000 0.738 91 A CB 0.574 19.561 19.000 -0.023 0.000 1.242 91 A HN 0.839 nan 8.150 nan 0.000 0.421 92 G N 2.370 111.166 108.800 -0.007 0.000 2.596 92 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.295 92 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.295 92 G C 0.400 175.302 174.900 0.004 0.000 1.240 92 G CA 0.575 45.673 45.100 -0.003 0.000 0.985 92 G HN 0.959 nan 8.290 nan 0.000 0.555 93 N N 1.080 119.786 118.700 0.010 0.000 2.295 93 N HA 0.267 5.007 4.740 -0.000 0.000 0.221 93 N C 0.259 175.794 175.510 0.041 0.000 1.129 93 N CA 0.242 53.307 53.050 0.025 0.000 0.836 93 N CB 0.050 38.554 38.487 0.030 0.000 1.040 93 N HN 0.494 nan 8.380 nan 0.000 0.494 94 I N 0.607 121.191 120.570 0.024 0.000 2.336 94 I HA 0.199 4.369 4.170 -0.000 0.000 0.292 94 I C -0.045 176.100 176.117 0.047 0.000 0.991 94 I CA -0.169 61.152 61.300 0.036 0.000 1.227 94 I CB 1.568 39.537 38.000 -0.052 0.000 1.366 94 I HN -0.240 nan 8.210 nan 0.000 0.466 95 T N 7.242 121.857 114.554 0.102 0.000 2.812 95 T HA 0.592 4.942 4.350 -0.000 0.000 0.282 95 T C -0.335 174.424 174.700 0.098 0.000 0.990 95 T CA -0.506 61.631 62.100 0.062 0.000 0.960 95 T CB 1.230 70.117 68.868 0.032 0.000 0.948 95 T HN 0.268 nan 8.240 nan 0.000 0.438 96 L N 2.725 123.974 121.223 0.042 0.000 2.334 96 L HA 0.546 4.886 4.340 -0.000 0.000 0.276 96 L C -0.330 176.522 176.870 -0.031 0.000 1.014 96 L CA -1.113 53.751 54.840 0.039 0.000 0.815 96 L CB 1.510 43.582 42.059 0.022 0.000 1.268 96 L HN 0.502 nan 8.230 nan 0.000 0.428 97 D N 1.739 122.114 120.400 -0.042 0.000 2.274 97 D HA 0.194 4.834 4.640 -0.000 0.000 0.239 97 D C -0.431 175.681 176.300 -0.313 0.000 1.104 97 D CA 0.117 53.988 54.000 -0.214 0.000 0.840 97 D CB 2.109 42.816 40.800 -0.156 0.000 1.100 97 D HN 0.309 nan 8.370 nan 0.000 0.477 98 S N 2.686 118.129 115.700 -0.429 0.000 2.451 98 S HA 0.529 4.999 4.470 -0.000 0.000 0.301 98 S C -1.317 172.990 174.600 -0.489 0.000 1.116 98 S CA -0.565 57.467 58.200 -0.279 0.000 1.093 98 S CB 0.328 63.437 63.200 -0.151 0.000 1.017 98 S HN 0.243 nan 8.310 nan 0.000 0.482 99 Y N 1.669 121.920 120.300 -0.080 0.000 2.442 99 Y HA 0.506 5.056 4.550 -0.000 0.000 0.344 99 Y C 0.350 176.060 175.900 -0.317 0.000 0.976 99 Y CA -0.782 57.148 58.100 -0.283 0.000 1.040 99 Y CB 2.530 40.783 38.460 -0.345 0.000 1.228 99 Y HN 0.478 nan 8.280 nan 0.000 0.451 100 T N 2.964 117.313 114.554 -0.341 0.000 2.886 100 T HA 0.378 4.727 4.350 -0.000 0.000 0.292 100 T C -1.273 173.249 174.700 -0.296 0.000 1.012 100 T CA -0.839 61.169 62.100 -0.154 0.000 0.982 100 T CB 0.977 69.808 68.868 -0.061 0.000 1.018 100 T HN 0.460 nan 8.240 nan 0.000 0.451 101 W N 1.988 123.327 121.300 0.064 0.000 2.666 101 W HA 0.682 5.342 4.660 0.000 0.000 0.334 101 W C -0.984 175.652 176.519 0.194 0.000 1.051 101 W CA -0.868 56.555 57.345 0.129 0.000 1.224 101 W CB 1.862 31.410 29.460 0.148 0.000 1.405 101 W HN 0.287 nan 8.180 nan 0.000 0.513 102 V N 2.407 122.504 119.914 0.306 0.000 2.656 102 V HA 0.466 4.586 4.120 -0.000 0.000 0.307 102 V C -0.464 175.574 176.094 -0.093 0.000 1.051 102 V CA -1.104 61.269 62.300 0.122 0.000 0.893 102 V CB 2.086 33.943 31.823 0.056 0.000 0.999 102 V HN 0.462 nan 8.190 nan 0.000 0.426 103 K N 2.708 122.869 120.400 -0.399 0.000 2.652 103 K HA 0.372 4.692 4.320 -0.000 0.000 0.249 103 K C -0.974 175.425 176.600 -0.334 0.000 0.986 103 K CA -0.471 55.497 56.287 -0.531 0.000 0.867 103 K CB 1.050 32.877 32.500 -1.122 0.000 1.201 103 K HN 0.722 nan 8.250 nan 0.000 0.450 104 D N 3.437 123.738 120.400 -0.165 0.000 2.708 104 D HA -0.203 4.436 4.640 -0.000 0.000 0.236 104 D C 0.745 177.012 176.300 -0.056 0.000 1.146 104 D CA 2.008 55.956 54.000 -0.087 0.000 0.662 104 D CB -1.133 39.625 40.800 -0.071 0.000 1.059 104 D HN 1.098 nan 8.370 nan 0.000 0.428 105 G N -1.409 107.362 108.800 -0.048 0.000 2.253 105 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.251 105 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.251 105 G C 0.562 175.473 174.900 0.018 0.000 0.998 105 G CA 0.672 45.764 45.100 -0.013 0.000 0.621 105 G HN 1.307 nan 8.290 nan 0.000 0.524 106 A N -0.209 122.629 122.820 0.030 0.000 2.371 106 A HA 0.684 5.004 4.320 -0.000 0.000 0.257 106 A C 0.157 177.868 177.584 0.212 0.000 1.089 106 A CA 0.560 52.687 52.037 0.149 0.000 0.794 106 A CB 1.139 20.313 19.000 0.290 0.000 1.029 106 A HN 1.230 nan 8.150 nan 0.000 0.488 107 V N 3.645 123.686 119.914 0.211 0.000 2.531 107 V HA 0.376 4.496 4.120 -0.000 0.000 0.301 107 V C -0.365 175.808 176.094 0.133 0.000 1.034 107 V CA -0.147 62.271 62.300 0.196 0.000 0.865 107 V CB 1.405 33.286 31.823 0.097 0.000 0.995 107 V HN 0.750 nan 8.190 nan 0.000 0.424 108 I N 4.873 125.547 120.570 0.174 0.000 2.377 108 I HA 0.455 4.625 4.170 -0.000 0.000 0.293 108 I C -0.096 176.137 176.117 0.192 0.000 0.987 108 I CA -0.228 61.083 61.300 0.018 0.000 1.185 108 I CB 1.558 39.372 38.000 -0.310 0.000 1.341 108 I HN 0.660 nan 8.210 nan 0.000 0.455 109 N N 5.070 123.876 118.700 0.176 0.000 2.269 109 N HA 0.760 5.500 4.740 -0.000 0.000 0.304 109 N C -1.671 173.995 175.510 0.259 0.000 1.072 109 N CA -0.331 52.848 53.050 0.215 0.000 0.802 109 N CB 2.501 41.061 38.487 0.122 0.000 1.348 109 N HN 0.683 nan 8.380 nan 0.000 0.484 110 A N 2.440 125.450 122.820 0.318 0.000 2.393 110 A HA 0.466 4.786 4.320 -0.000 0.000 0.306 110 A C -1.213 176.531 177.584 0.266 0.000 1.050 110 A CA -0.613 51.595 52.037 0.286 0.000 0.724 110 A CB 1.556 20.754 19.000 0.330 0.000 1.248 110 A HN 0.691 nan 8.150 nan 0.000 0.424 111 Q N 1.101 121.013 119.800 0.186 0.000 2.330 111 Q HA 0.610 4.950 4.340 -0.000 0.000 0.269 111 Q C -1.707 174.387 176.000 0.157 0.000 1.022 111 Q CA -0.701 55.186 55.803 0.139 0.000 0.796 111 Q CB 2.318 31.099 28.738 0.072 0.000 1.271 111 Q HN 0.551 nan 8.270 nan 0.000 0.450 112 L N 2.384 123.715 121.223 0.179 0.000 2.362 112 L HA 0.394 4.734 4.340 -0.000 0.000 0.275 112 L C -1.147 175.827 176.870 0.173 0.000 0.998 112 L CA -0.689 54.266 54.840 0.191 0.000 0.820 112 L CB 1.077 43.284 42.059 0.247 0.000 1.270 112 L HN 0.519 nan 8.230 nan 0.000 0.415 113 Y N 3.528 123.846 120.300 0.031 0.000 2.342 113 Y HA 0.336 4.886 4.550 -0.000 0.000 0.338 113 Y C 0.481 176.407 175.900 0.043 0.000 0.965 113 Y CA -1.144 56.954 58.100 -0.004 0.000 1.159 113 Y CB 0.684 39.090 38.460 -0.091 0.000 1.157 113 Y HN 0.644 nan 8.280 nan 0.000 0.486 114 K N 4.921 125.045 120.400 -0.459 0.000 3.156 114 K HA -0.371 3.949 4.320 -0.000 0.000 0.266 114 K C 0.116 176.646 176.600 -0.118 0.000 0.966 114 K CA 1.092 57.163 56.287 -0.359 0.000 0.719 114 K CB -1.142 31.019 32.500 -0.566 0.000 1.333 114 K HN 0.889 nan 8.250 nan 0.000 0.468 115 N N -0.559 118.127 118.700 -0.022 0.000 2.776 115 N HA -0.163 4.577 4.740 -0.000 0.000 0.250 115 N C -1.415 174.125 175.510 0.050 0.000 1.112 115 N CA 1.355 54.423 53.050 0.030 0.000 0.733 115 N CB -0.649 37.839 38.487 0.002 0.000 1.097 115 N HN 0.440 nan 8.380 nan 0.000 0.558 116 S N -0.565 115.189 115.700 0.090 0.000 2.707 116 S HA 0.482 4.952 4.470 -0.000 0.000 0.303 116 S C -0.371 174.323 174.600 0.157 0.000 1.132 116 S CA -0.279 57.996 58.200 0.126 0.000 1.046 116 S CB 0.821 64.123 63.200 0.170 0.000 1.004 116 S HN 0.194 nan 8.310 nan 0.000 0.483 117 T N 4.067 118.700 114.554 0.131 0.000 2.829 117 T HA 0.142 4.492 4.350 -0.000 0.000 0.293 117 T C 1.477 176.256 174.700 0.130 0.000 0.970 117 T CA 0.194 62.373 62.100 0.131 0.000 1.168 117 T CB 0.585 69.517 68.868 0.106 0.000 0.911 117 T HN 0.820 nan 8.240 nan 0.000 0.535 118 V N 0.576 120.563 119.914 0.121 0.000 3.645 118 V HA 0.756 4.876 4.120 -0.000 0.000 0.275 118 V C 0.485 176.622 176.094 0.072 0.000 1.356 118 V CA 0.206 62.564 62.300 0.097 0.000 1.051 118 V CB -0.457 31.392 31.823 0.044 0.000 0.828 118 V HN 0.922 nan 8.190 nan 0.000 0.441 119 A N 1.333 124.200 122.820 0.079 0.000 2.589 119 A HA 0.908 5.228 4.320 -0.000 0.000 0.296 119 A C -0.618 177.024 177.584 0.096 0.000 1.062 119 A CA -0.776 51.306 52.037 0.074 0.000 0.686 119 A CB 1.651 20.688 19.000 0.062 0.000 1.282 119 A HN 0.700 nan 8.150 nan 0.000 0.404 120 R N -0.272 120.292 120.500 0.107 0.000 2.668 120 R HA 0.861 5.201 4.340 -0.000 0.000 0.272 120 R C -0.977 175.480 176.300 0.262 0.000 1.019 120 R CA -0.088 56.116 56.100 0.172 0.000 0.894 120 R CB 1.843 32.185 30.300 0.069 0.000 1.228 120 R HN 1.423 nan 8.270 nan 0.000 0.460 121 S N 1.926 117.818 115.700 0.320 0.000 2.550 121 S HA 0.625 5.095 4.470 -0.000 0.000 0.270 121 S C -0.967 173.551 174.600 -0.136 0.000 1.145 121 S CA -0.902 57.384 58.200 0.142 0.000 0.852 121 S CB 1.772 65.006 63.200 0.057 0.000 1.119 121 S HN 0.736 nan 8.310 nan 0.000 0.465 122 I N 1.134 121.383 120.570 -0.535 0.000 2.608 122 I HA 0.766 4.936 4.170 -0.000 0.000 0.295 122 I C -1.257 174.688 176.117 -0.288 0.000 1.049 122 I CA -0.264 60.672 61.300 -0.608 0.000 1.063 122 I CB 2.130 39.431 38.000 -1.166 0.000 1.248 122 I HN 0.875 nan 8.210 nan 0.000 0.424 123 S N 4.215 119.832 115.700 -0.138 0.000 2.546 123 S HA 0.461 4.931 4.470 -0.000 0.000 0.274 123 S C -0.669 173.940 174.600 0.016 0.000 1.121 123 S CA -0.711 57.459 58.200 -0.049 0.000 0.887 123 S CB 1.676 64.864 63.200 -0.021 0.000 1.094 123 S HN 0.856 nan 8.310 nan 0.000 0.474 124 N N 0.281 118.993 118.700 0.019 0.000 2.771 124 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 124 N C -1.294 174.262 175.510 0.077 0.000 1.069 124 N CA 0.635 53.702 53.050 0.029 0.000 0.688 124 N CB -1.177 37.326 38.487 0.027 0.000 0.928 124 N HN 0.515 nan 8.380 nan 0.000 0.551 125 F N 0.795 120.681 119.950 -0.106 0.000 2.591 125 F HA 0.705 5.232 4.527 -0.000 0.000 0.309 125 F C -0.871 174.818 175.800 -0.185 0.000 1.098 125 F CA -0.452 57.461 58.000 -0.146 0.000 0.937 125 F CB 1.592 40.474 39.000 -0.195 0.000 1.250 125 F HN 0.036 nan 8.300 nan 0.000 0.447 126 S N 3.855 118.792 115.700 -1.273 0.000 2.541 126 S HA 0.671 5.141 4.470 -0.000 0.000 0.280 126 S C -1.090 172.851 174.600 -1.097 0.000 1.112 126 S CA -0.721 56.948 58.200 -0.885 0.000 0.925 126 S CB 1.261 64.249 63.200 -0.354 0.000 1.067 126 S HN 0.450 nan 8.310 nan 0.000 0.479 127 F N 1.624 121.348 119.950 -0.377 0.000 2.496 127 F HA 0.392 4.919 4.527 -0.000 0.000 0.344 127 F C 1.259 177.002 175.800 -0.096 0.000 1.155 127 F CA -0.009 57.936 58.000 -0.091 0.000 1.302 127 F CB 0.675 39.733 39.000 0.097 0.000 1.159 127 F HN 0.558 nan 8.300 nan 0.000 0.595 128 S N 2.899 118.712 115.700 0.189 0.000 2.423 128 S HA 0.624 5.093 4.470 -0.000 0.000 0.317 128 S C -0.400 174.271 174.600 0.118 0.000 1.065 128 S CA -0.847 57.417 58.200 0.106 0.000 1.111 128 S CB 0.416 63.655 63.200 0.064 0.000 0.968 128 S HN 0.628 nan 8.310 nan 0.000 0.474 129 R N -0.381 120.175 120.500 0.093 0.000 2.752 129 R HA 0.740 5.080 4.340 -0.000 0.000 0.271 129 R C -0.654 175.673 176.300 0.044 0.000 1.026 129 R CA -1.139 54.995 56.100 0.055 0.000 0.901 129 R CB 0.304 30.618 30.300 0.023 0.000 1.243 129 R HN 0.394 nan 8.270 nan 0.000 0.463 130 E N 0.766 120.981 120.200 0.026 0.000 2.384 130 E HA 0.430 4.780 4.350 -0.000 0.000 0.266 130 E C 0.013 176.632 176.600 0.031 0.000 1.012 130 E CA -0.051 56.363 56.400 0.023 0.000 0.901 130 E CB 0.608 30.315 29.700 0.012 0.000 0.967 130 E HN 0.752 nan 8.360 nan 0.000 0.435 131 A N 2.406 125.243 122.820 0.029 0.000 2.438 131 A HA 0.393 4.713 4.320 -0.000 0.000 0.280 131 A C 0.817 178.413 177.584 0.021 0.000 1.160 131 A CA 0.118 52.173 52.037 0.031 0.000 0.821 131 A CB 0.028 19.043 19.000 0.025 0.000 1.101 131 A HN 0.651 nan 8.150 nan 0.000 0.515 132 K N 2.255 122.668 120.400 0.023 0.000 2.511 132 K HA 0.229 4.549 4.320 -0.000 0.000 0.209 132 K C -0.317 176.284 176.600 0.002 0.000 1.301 132 K CA 0.182 56.475 56.287 0.011 0.000 0.967 132 K CB 0.526 33.032 32.500 0.009 0.000 1.109 132 K HN 0.714 nan 8.250 nan 0.000 0.561 133 I N 2.091 122.663 120.570 0.003 0.000 2.312 133 I HA 0.168 4.338 4.170 -0.000 0.000 0.291 133 I C 0.558 176.670 176.117 -0.007 0.000 1.031 133 I CA -0.501 60.787 61.300 -0.019 0.000 1.293 133 I CB 1.369 39.337 38.000 -0.053 0.000 1.403 133 I HN -0.004 nan 8.210 nan 0.000 0.484 134 G N 3.033 111.831 108.800 -0.004 0.000 2.552 134 G HA2 0.286 4.245 3.960 -0.000 0.000 0.324 134 G HA3 0.286 4.245 3.960 -0.000 0.000 0.324 134 G C 0.769 175.683 174.900 0.024 0.000 1.217 134 G CA -0.365 44.738 45.100 0.005 0.000 0.989 134 G HN 0.515 nan 8.290 nan 0.000 0.490 135 K N -2.085 118.328 120.400 0.022 0.000 2.160 135 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 135 K C 2.282 178.935 176.600 0.088 0.000 1.047 135 K CA 2.152 58.470 56.287 0.052 0.000 0.930 135 K CB -1.422 31.093 32.500 0.025 0.000 0.720 135 K HN 0.839 nan 8.250 nan 0.000 0.450 136 E N 1.770 121.997 120.200 0.046 0.000 2.106 136 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 136 E C 1.969 178.583 176.600 0.024 0.000 0.984 136 E CA 1.438 57.857 56.400 0.033 0.000 0.806 136 E CB -0.880 28.828 29.700 0.013 0.000 0.750 136 E HN 0.767 nan 8.360 nan 0.000 0.458 137 D N -0.927 119.485 120.400 0.019 0.000 2.117 137 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 137 D C 1.866 178.161 176.300 -0.007 0.000 0.987 137 D CA 1.530 55.524 54.000 -0.010 0.000 0.829 137 D CB -0.455 40.329 40.800 -0.027 0.000 0.961 137 D HN 0.574 nan 8.370 nan 0.000 0.460 138 Y N 2.109 122.361 120.300 -0.080 0.000 2.165 138 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 138 Y C 1.736 177.605 175.900 -0.052 0.000 1.155 138 Y CA 1.705 59.758 58.100 -0.078 0.000 1.164 138 Y CB -0.069 38.353 38.460 -0.063 0.000 0.978 138 Y HN -0.167 nan 8.280 nan 0.000 0.513 139 D N 0.019 120.428 120.400 0.014 0.000 2.178 139 D HA -0.183 4.457 4.640 -0.000 0.000 0.202 139 D C 1.648 177.881 176.300 -0.113 0.000 0.974 139 D CA 1.661 55.632 54.000 -0.047 0.000 0.841 139 D CB -0.391 40.429 40.800 0.034 0.000 0.953 139 D HN 0.786 nan 8.370 nan 0.000 0.478 140 E N 0.424 120.568 120.200 -0.093 0.000 2.445 140 E HA 0.014 4.363 4.350 -0.000 0.000 0.189 140 E C 0.077 176.612 176.600 -0.108 0.000 1.069 140 E CA -0.157 56.194 56.400 -0.082 0.000 0.871 140 E CB -0.123 29.547 29.700 -0.049 0.000 0.991 140 E HN 0.187 nan 8.360 nan 0.000 0.481 141 L N 1.868 122.983 121.223 -0.181 0.000 2.319 141 L HA 0.242 4.582 4.340 -0.000 0.000 0.280 141 L C -0.209 176.566 176.870 -0.158 0.000 1.099 141 L CA -0.460 54.273 54.840 -0.178 0.000 0.828 141 L CB 1.130 43.021 42.059 -0.280 0.000 1.150 141 L HN -0.099 nan 8.230 nan 0.000 0.442 142 K N 3.524 123.869 120.400 -0.092 0.000 2.316 142 K HA 0.501 4.821 4.320 -0.000 0.000 0.251 142 K C -0.345 176.225 176.600 -0.051 0.000 0.934 142 K CA -0.945 55.300 56.287 -0.070 0.000 0.802 142 K CB 2.381 34.857 32.500 -0.041 0.000 1.171 142 K HN 0.307 nan 8.250 nan 0.000 0.426 143 I N 2.158 122.697 120.570 -0.053 0.000 2.821 143 I HA 0.116 4.286 4.170 -0.000 0.000 0.294 143 I C 1.676 177.789 176.117 -0.007 0.000 1.210 143 I CA 1.288 62.567 61.300 -0.036 0.000 1.430 143 I CB -0.578 37.402 38.000 -0.033 0.000 1.356 143 I HN 1.086 nan 8.210 nan 0.000 0.563 144 G N 4.753 113.563 108.800 0.016 0.000 2.194 144 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.236 144 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.236 144 G C 0.361 175.303 174.900 0.070 0.000 0.987 144 G CA 0.155 45.281 45.100 0.043 0.000 0.635 144 G HN 0.652 nan 8.290 nan 0.000 0.520 145 E N 1.648 121.891 120.200 0.072 0.000 2.373 145 E HA 0.485 4.834 4.350 -0.000 0.000 0.267 145 E C 1.099 177.818 176.600 0.198 0.000 1.032 145 E CA 0.232 56.692 56.400 0.099 0.000 0.889 145 E CB 0.416 30.159 29.700 0.071 0.000 0.984 145 E HN 0.558 nan 8.360 nan 0.000 0.425 146 S N 3.684 119.486 115.700 0.170 0.000 2.564 146 S HA -0.047 4.423 4.470 -0.000 0.000 0.278 146 S C 0.845 175.600 174.600 0.257 0.000 1.333 146 S CA -0.589 57.735 58.200 0.206 0.000 1.048 146 S CB 0.765 64.031 63.200 0.110 0.000 0.900 146 S HN 0.700 nan 8.310 nan 0.000 0.505 147 Y N 3.092 123.431 120.300 0.066 0.000 2.151 147 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 147 Y C 2.747 178.590 175.900 -0.095 0.000 1.166 147 Y CA 2.356 60.291 58.100 -0.276 0.000 1.163 147 Y CB -0.920 37.103 38.460 -0.728 0.000 0.974 147 Y HN 0.719 nan 8.280 nan 0.000 0.511 148 K N 0.819 121.134 120.400 -0.141 0.000 2.032 148 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 148 K C 2.279 178.789 176.600 -0.150 0.000 1.048 148 K CA 2.020 58.188 56.287 -0.198 0.000 0.927 148 K CB -0.667 31.792 32.500 -0.067 0.000 0.712 148 K HN 0.632 nan 8.250 nan 0.000 0.441 149 K N -0.242 120.125 120.400 -0.055 0.000 2.057 149 K HA -0.021 4.299 4.320 -0.000 0.000 0.207 149 K C 2.219 178.799 176.600 -0.033 0.000 1.049 149 K CA 1.920 58.190 56.287 -0.029 0.000 0.931 149 K CB -0.265 32.240 32.500 0.008 0.000 0.714 149 K HN 0.384 nan 8.250 nan 0.000 0.440 150 I N 0.555 121.120 120.570 -0.008 0.000 2.315 150 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 150 I C 2.038 178.147 176.117 -0.013 0.000 1.117 150 I CA 0.673 61.986 61.300 0.022 0.000 1.404 150 I CB 0.010 38.129 38.000 0.199 0.000 1.071 150 I HN -0.013 nan 8.210 nan 0.000 0.419 151 V N 0.684 120.522 119.914 -0.127 0.000 2.515 151 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 151 V C 2.249 178.320 176.094 -0.039 0.000 1.058 151 V CA 1.691 63.946 62.300 -0.076 0.000 1.064 151 V CB -0.638 30.993 31.823 -0.320 0.000 0.675 151 V HN 0.440 nan 8.190 nan 0.000 0.461 152 E N -0.147 120.011 120.200 -0.070 0.000 2.110 152 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 152 E C 2.450 179.033 176.600 -0.029 0.000 0.988 152 E CA 1.460 57.832 56.400 -0.046 0.000 0.804 152 E CB -0.080 29.592 29.700 -0.047 0.000 0.745 152 E HN 0.449 nan 8.360 nan 0.000 0.458 153 K N 0.072 120.453 120.400 -0.031 0.000 2.076 153 K HA 0.079 4.399 4.320 -0.000 0.000 0.204 153 K C 1.996 178.570 176.600 -0.042 0.000 1.051 153 K CA 0.665 56.929 56.287 -0.038 0.000 0.949 153 K CB -0.082 32.387 32.500 -0.052 0.000 0.726 153 K HN 0.197 nan 8.250 nan 0.000 0.443 154 L N -0.885 120.315 121.223 -0.037 0.000 2.638 154 L HA 0.342 4.681 4.340 -0.000 0.000 0.232 154 L C 1.110 178.075 176.870 0.159 0.000 1.099 154 L CA 0.173 54.976 54.840 -0.063 0.000 0.883 154 L CB -0.193 41.610 42.059 -0.427 0.000 1.136 154 L HN 0.495 nan 8.230 nan 0.000 0.492 155 G N 1.249 110.149 108.800 0.167 0.000 2.829 155 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.628 155 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.628 155 G C -0.443 174.672 174.900 0.358 0.000 1.412 155 G CA -0.721 44.486 45.100 0.177 0.000 0.864 155 G HN 0.251 nan 8.290 nan 0.000 0.544 156 E N 1.961 122.244 120.200 0.138 0.000 2.392 156 E HA 0.253 4.603 4.350 -0.000 0.000 0.264 156 E C -1.656 174.920 176.600 -0.040 0.000 1.024 156 E CA -0.749 55.714 56.400 0.104 0.000 0.903 156 E CB 0.735 30.489 29.700 0.090 0.000 0.963 156 E HN 0.422 nan 8.360 nan 0.000 0.432 157 P HA -0.030 nan 4.420 nan 0.000 0.269 157 P C -0.561 176.549 177.300 -0.315 0.000 1.215 157 P CA 0.078 62.390 63.100 -1.313 0.000 0.780 157 P CB 0.794 31.677 31.700 -1.361 0.000 0.898 158 D N 0.124 120.395 120.400 -0.216 0.000 2.097 158 D HA -0.092 4.548 4.640 -0.000 0.000 0.195 158 D C 0.763 177.020 176.300 -0.072 0.000 0.989 158 D CA 1.697 55.702 54.000 0.007 0.000 0.827 158 D CB -0.137 40.670 40.800 0.011 0.000 0.966 158 D HN 0.325 nan 8.370 nan 0.000 0.456 159 V N -1.526 118.301 119.914 -0.145 0.000 3.040 159 V HA 0.806 4.926 4.120 -0.000 0.000 0.312 159 V C -1.118 174.869 176.094 -0.178 0.000 1.115 159 V CA -1.266 60.930 62.300 -0.175 0.000 0.998 159 V CB 2.079 33.829 31.823 -0.122 0.000 1.042 159 V HN 0.091 nan 8.190 nan 0.000 0.433 160 L N 0.411 121.529 121.223 -0.175 0.000 2.671 160 L HA 1.026 5.366 4.340 -0.000 0.000 0.259 160 L C -0.511 176.343 176.870 -0.027 0.000 1.021 160 L CA -0.342 54.450 54.840 -0.081 0.000 0.871 160 L CB 1.680 43.719 42.059 -0.034 0.000 1.472 160 L HN 1.158 nan 8.230 nan 0.000 0.410 161 S N 0.301 116.009 115.700 0.013 0.000 2.568 161 S HA 0.869 5.339 4.470 -0.000 0.000 0.293 161 S C -1.027 173.606 174.600 0.054 0.000 1.089 161 S CA -0.579 57.658 58.200 0.061 0.000 0.945 161 S CB 1.910 65.137 63.200 0.045 0.000 1.077 161 S HN 1.055 nan 8.310 nan 0.000 0.485 162 Q N 0.850 120.693 119.800 0.071 0.000 2.295 162 Q HA 0.615 4.955 4.340 -0.000 0.000 0.268 162 Q C -1.428 174.600 176.000 0.047 0.000 1.010 162 Q CA -0.410 55.414 55.803 0.035 0.000 0.856 162 Q CB 1.941 30.680 28.738 0.002 0.000 1.349 162 Q HN 1.085 nan 8.270 nan 0.000 0.412 166 S N 0.242 116.099 115.700 0.261 0.000 2.469 166 S HA -0.087 4.383 4.470 -0.000 0.000 0.238 166 S C 0.888 175.516 174.600 0.046 0.000 0.998 166 S CA 1.702 59.981 58.200 0.133 0.000 0.957 166 S CB -0.962 62.314 63.200 0.127 0.000 0.764 166 S HN 0.922 nan 8.310 nan 0.000 0.514 167 D N -0.311 120.121 120.400 0.054 0.000 2.433 167 D HA 0.331 4.971 4.640 -0.000 0.000 0.211 167 D C 0.214 176.533 176.300 0.032 0.000 1.114 167 D CA -0.154 53.863 54.000 0.029 0.000 0.837 167 D CB 0.130 40.946 40.800 0.025 0.000 0.984 167 D HN 0.461 nan 8.370 nan 0.000 0.505 168 K N -0.495 119.932 120.400 0.045 0.000 2.622 168 K HA 0.191 4.511 4.320 -0.000 0.000 0.273 168 K C -2.019 174.615 176.600 0.056 0.000 0.957 168 K CA -0.630 55.685 56.287 0.046 0.000 0.861 168 K CB 1.894 34.420 32.500 0.043 0.000 1.405 168 K HN -0.067 nan 8.250 nan 0.000 0.406 169 E N 3.009 123.243 120.200 0.057 0.000 2.212 169 E HA 0.353 4.703 4.350 -0.000 0.000 0.268 169 E C -1.144 175.497 176.600 0.068 0.000 0.902 169 E CA -0.318 56.117 56.400 0.058 0.000 0.779 169 E CB 1.660 31.390 29.700 0.050 0.000 1.172 169 E HN 0.585 nan 8.360 nan 0.000 0.409 173 T N -1.819 112.709 114.554 -0.043 0.000 2.900 173 T HA 0.917 5.267 4.350 -0.000 0.000 0.295 173 T C -0.871 173.827 174.700 -0.003 0.000 1.044 173 T CA -0.826 61.262 62.100 -0.020 0.000 0.995 173 T CB 1.471 70.422 68.868 0.140 0.000 1.072 173 T HN 0.311 nan 8.240 nan 0.000 0.473 174 V N 2.349 122.209 119.914 -0.091 0.000 2.638 174 V HA 0.474 4.594 4.120 -0.000 0.000 0.306 174 V C -0.894 175.192 176.094 -0.014 0.000 1.052 174 V CA -0.937 61.394 62.300 0.051 0.000 0.885 174 V CB 2.031 33.866 31.823 0.020 0.000 0.999 174 V HN 0.882 nan 8.190 nan 0.000 0.424 175 W N 3.291 124.655 121.300 0.107 0.000 2.314 175 W HA 0.346 5.006 4.660 -0.000 0.000 0.310 175 W C 0.724 177.292 176.519 0.082 0.000 1.075 175 W CA -0.456 56.962 57.345 0.122 0.000 1.253 175 W CB 2.018 31.554 29.460 0.128 0.000 1.238 175 W HN 0.765 nan 8.180 nan 0.000 0.440 176 S N 0.637 116.465 115.700 0.215 0.000 2.603 176 S HA 0.118 4.588 4.470 -0.000 0.000 0.232 176 S C 0.407 175.079 174.600 0.120 0.000 1.016 176 S CA -0.186 58.092 58.200 0.129 0.000 0.976 176 S CB 0.253 63.484 63.200 0.052 0.000 0.921 176 S HN 0.272 nan 8.310 nan 0.000 0.516 177 S N -0.752 115.058 115.700 0.183 0.000 2.661 177 S HA 0.758 5.228 4.470 -0.000 0.000 0.285 177 S C 0.720 175.453 174.600 0.223 0.000 1.138 177 S CA -0.131 58.170 58.200 0.169 0.000 0.855 177 S CB 1.053 64.352 63.200 0.165 0.000 1.136 177 S HN 1.390 nan 8.310 nan 0.000 0.484 178 G N 0.191 109.084 108.800 0.155 0.000 2.157 178 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.248 178 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.248 178 G C -0.155 174.806 174.900 0.101 0.000 0.979 178 G CA 0.173 45.355 45.100 0.136 0.000 0.650 178 G HN 0.905 nan 8.290 nan 0.000 0.529 179 I N 0.986 121.611 120.570 0.091 0.000 2.331 179 I HA 0.594 4.764 4.170 -0.000 0.000 0.292 179 I C 0.722 176.857 176.117 0.031 0.000 0.998 179 I CA -0.145 61.187 61.300 0.053 0.000 1.267 179 I CB 1.500 39.532 38.000 0.053 0.000 1.386 179 I HN 0.159 nan 8.210 nan 0.000 0.476 180 K N 4.270 124.680 120.400 0.016 0.000 2.266 180 K HA 0.648 4.968 4.320 -0.000 0.000 0.274 180 K C -0.417 176.185 176.600 0.003 0.000 1.090 180 K CA -0.438 55.856 56.287 0.010 0.000 0.925 180 K CB 1.339 33.843 32.500 0.007 0.000 1.225 180 K HN 0.714 nan 8.250 nan 0.000 0.458 181 T N -0.177 114.378 114.554 0.003 0.000 2.718 181 T HA 0.523 4.873 4.350 -0.000 0.000 0.306 181 T C 1.611 176.309 174.700 -0.002 0.000 1.485 181 T CA 0.594 62.692 62.100 -0.004 0.000 0.997 181 T CB 1.092 69.952 68.868 -0.014 0.000 1.504 181 T HN 0.656 nan 8.240 nan 0.000 0.497 182 K N 0.798 121.195 120.400 -0.005 0.000 2.032 182 K HA 0.145 4.464 4.320 -0.000 0.000 0.209 182 K C 1.444 178.042 176.600 -0.003 0.000 1.048 182 K CA 2.154 58.439 56.287 -0.004 0.000 0.927 182 K CB -0.987 31.510 32.500 -0.005 0.000 0.712 182 K HN 0.744 nan 8.250 nan 0.000 0.441 183 S N -0.788 114.909 115.700 -0.005 0.000 2.513 183 S HA 0.491 4.961 4.470 -0.000 0.000 0.276 183 S C 1.457 176.057 174.600 0.000 0.000 1.254 183 S CA 0.270 58.468 58.200 -0.004 0.000 1.053 183 S CB 1.045 64.240 63.200 -0.007 0.000 0.958 183 S HN 0.718 nan 8.310 nan 0.000 0.491 184 S N 3.280 118.981 115.700 0.002 0.000 2.481 184 S HA 0.157 4.627 4.470 -0.000 0.000 0.231 184 S C 1.862 176.466 174.600 0.008 0.000 0.996 184 S CA 1.283 59.486 58.200 0.006 0.000 0.942 184 S CB -0.637 62.565 63.200 0.003 0.000 0.768 184 S HN 1.082 nan 8.310 nan 0.000 0.520 185 S N 0.234 115.937 115.700 0.005 0.000 2.577 185 S HA 0.753 5.223 4.470 -0.000 0.000 0.219 185 S C 0.885 175.491 174.600 0.010 0.000 0.962 185 S CA 0.334 58.538 58.200 0.006 0.000 0.921 185 S CB -0.363 62.839 63.200 0.003 0.000 0.789 185 S HN 0.823 nan 8.310 nan 0.000 0.497 186 A N 1.886 124.712 122.820 0.009 0.000 2.498 186 A HA 0.547 4.867 4.320 -0.000 0.000 0.239 186 A C 0.778 178.380 177.584 0.030 0.000 1.068 186 A CA 0.657 52.697 52.037 0.005 0.000 0.766 186 A CB -0.152 18.843 19.000 -0.008 0.000 1.003 186 A HN 0.793 nan 8.150 nan 0.000 0.497 187 T N -0.776 113.795 114.554 0.027 0.000 2.883 187 T HA 0.718 5.068 4.350 -0.000 0.000 0.301 187 T C -0.645 174.095 174.700 0.066 0.000 1.158 187 T CA -0.558 61.587 62.100 0.076 0.000 1.007 187 T CB 0.979 69.895 68.868 0.080 0.000 1.186 187 T HN 0.487 nan 8.240 nan 0.000 0.499 188 I N 1.118 121.787 120.570 0.164 0.000 2.545 188 I HA 0.460 4.630 4.170 -0.000 0.000 0.292 188 I C -0.525 175.777 176.117 0.309 0.000 1.040 188 I CA -0.758 60.656 61.300 0.191 0.000 1.068 188 I CB 2.252 40.364 38.000 0.187 0.000 1.251 188 I HN 0.708 nan 8.210 nan 0.000 0.424 189 E N 7.378 127.727 120.200 0.248 0.000 2.255 189 E HA 0.531 4.881 4.350 -0.000 0.000 0.256 189 E C -1.410 175.228 176.600 0.063 0.000 0.887 189 E CA -0.567 55.920 56.400 0.144 0.000 0.782 189 E CB 2.514 32.260 29.700 0.076 0.000 1.214 189 E HN 0.402 nan 8.360 nan 0.000 0.417 190 L N 2.907 124.148 121.223 0.031 0.000 2.346 190 L HA 0.526 4.866 4.340 -0.000 0.000 0.276 190 L C -1.000 175.680 176.870 -0.317 0.000 1.006 190 L CA -1.096 53.719 54.840 -0.041 0.000 0.817 190 L CB 0.991 43.143 42.059 0.155 0.000 1.272 190 L HN 0.497 nan 8.230 nan 0.000 0.421 191 Y N 1.965 122.161 120.300 -0.175 0.000 2.328 191 Y HA 0.516 5.066 4.550 -0.000 0.000 0.333 191 Y C -0.523 175.191 175.900 -0.310 0.000 0.958 191 Y CA -0.461 57.574 58.100 -0.108 0.000 1.167 191 Y CB 1.343 39.775 38.460 -0.047 0.000 1.151 191 Y HN 0.264 nan 8.280 nan 0.000 0.470 192 F N 1.672 121.708 119.950 0.142 0.000 2.480 192 F HA 0.521 5.048 4.527 -0.000 0.000 0.329 192 F C -0.017 175.827 175.800 0.074 0.000 1.091 192 F CA -1.023 57.031 58.000 0.091 0.000 0.972 192 F CB 1.648 40.660 39.000 0.020 0.000 1.150 192 F HN 0.344 nan 8.300 nan 0.000 0.467 193 E N 2.037 122.368 120.200 0.219 0.000 2.224 193 E HA 0.267 4.617 4.350 -0.000 0.000 0.265 193 E C -0.808 175.876 176.600 0.140 0.000 0.878 193 E CA -0.768 55.720 56.400 0.147 0.000 0.759 193 E CB 1.347 31.104 29.700 0.095 0.000 1.164 193 E HN 0.582 nan 8.360 nan 0.000 0.414 194 N N 1.977 120.744 118.700 0.111 0.000 2.735 194 N HA -0.225 4.515 4.740 -0.000 0.000 0.248 194 N C 0.633 176.210 175.510 0.112 0.000 1.083 194 N CA 1.355 54.459 53.050 0.091 0.000 0.703 194 N CB -1.276 37.254 38.487 0.072 0.000 1.005 194 N HN 1.036 nan 8.380 nan 0.000 0.550 195 G N -1.720 107.162 108.800 0.138 0.000 2.179 195 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 195 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 195 G C -0.106 174.962 174.900 0.281 0.000 0.977 195 G CA 0.623 45.812 45.100 0.148 0.000 0.641 195 G HN 0.438 nan 8.290 nan 0.000 0.533 196 L N -0.213 121.219 121.223 0.348 0.000 2.354 196 L HA 0.697 5.037 4.340 -0.000 0.000 0.269 196 L C 0.332 177.409 176.870 0.345 0.000 1.005 196 L CA -1.444 53.605 54.840 0.348 0.000 0.819 196 L CB 1.813 43.977 42.059 0.175 0.000 1.311 196 L HN 0.065 nan 8.230 nan 0.000 0.423 197 L N 1.960 123.304 121.223 0.201 0.000 2.513 197 L HA 0.031 4.370 4.340 -0.000 0.000 0.272 197 L C 0.938 177.736 176.870 -0.118 0.000 1.187 197 L CA 0.887 55.593 54.840 -0.222 0.000 0.895 197 L CB 0.919 42.865 42.059 -0.188 0.000 1.147 197 L HN 0.653 nan 8.230 nan 0.000 0.483 198 K N 3.291 123.602 120.400 -0.148 0.000 2.367 198 K HA 0.286 4.606 4.320 -0.000 0.000 0.198 198 K C 0.319 176.889 176.600 -0.050 0.000 1.132 198 K CA 0.750 57.006 56.287 -0.051 0.000 0.941 198 K CB 0.042 32.541 32.500 -0.002 0.000 1.052 198 K HN 0.866 nan 8.250 nan 0.000 0.507 199 N N 0.181 118.859 118.700 -0.037 0.000 2.504 199 N HA 0.283 5.023 4.740 -0.000 0.000 0.268 199 N C -2.217 173.355 175.510 0.104 0.000 1.184 199 N CA -0.693 52.366 53.050 0.016 0.000 0.875 199 N CB 1.800 40.266 38.487 -0.035 0.000 1.630 199 N HN 0.320 nan 8.380 nan 0.000 0.486 200 K N -0.359 120.093 120.400 0.087 0.000 2.371 200 K HA 0.797 5.117 4.320 -0.000 0.000 0.251 200 K C -1.181 175.582 176.600 0.271 0.000 0.934 200 K CA -0.686 55.692 56.287 0.151 0.000 0.798 200 K CB 1.874 34.338 32.500 -0.059 0.000 1.204 200 K HN 0.542 nan 8.250 nan 0.000 0.427 201 T N -0.566 114.206 114.554 0.365 0.000 2.883 201 T HA 0.553 4.903 4.350 -0.000 0.000 0.301 201 T C -1.260 173.568 174.700 0.214 0.000 1.158 201 T CA -0.796 61.484 62.100 0.300 0.000 1.007 201 T CB 1.857 70.877 68.868 0.253 0.000 1.186 201 T HN 0.771 nan 8.240 nan 0.000 0.499 202 Q N 0.067 119.880 119.800 0.022 0.000 2.418 202 Q HA 0.652 4.992 4.340 -0.000 0.000 0.282 202 Q C -1.487 174.459 176.000 -0.089 0.000 1.044 202 Q CA -0.988 54.717 55.803 -0.163 0.000 0.813 202 Q CB 2.016 30.370 28.738 -0.640 0.000 1.428 202 Q HN 0.830 nan 8.270 nan 0.000 0.402 203 K N 1.067 121.426 120.400 -0.068 0.000 2.376 203 K HA 0.411 4.730 4.320 -0.000 0.000 0.257 203 K C -0.935 175.633 176.600 -0.053 0.000 0.939 203 K CA -0.354 55.910 56.287 -0.038 0.000 0.809 203 K CB 0.749 33.248 32.500 -0.001 0.000 1.121 203 K HN 0.714 nan 8.250 nan 0.000 0.425 204 D N 2.600 122.970 120.400 -0.049 0.000 3.012 204 D HA -0.203 4.437 4.640 -0.000 0.000 0.222 204 D C 0.388 176.654 176.300 -0.057 0.000 1.167 204 D CA 0.937 54.913 54.000 -0.041 0.000 0.854 204 D CB -0.640 40.146 40.800 -0.022 0.000 1.107 204 D HN 0.496 nan 8.370 nan 0.000 0.421 205 L N 0.040 121.203 121.223 -0.099 0.000 2.388 205 L HA 0.248 4.588 4.340 -0.000 0.000 0.209 205 L C 0.902 177.712 176.870 -0.100 0.000 1.061 205 L CA 1.569 56.338 54.840 -0.118 0.000 0.834 205 L CB 0.301 42.231 42.059 -0.216 0.000 1.029 205 L HN 0.279 nan 8.230 nan 0.000 0.473 206 E N 0.000 120.135 120.200 -0.107 0.000 2.725 206 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 206 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 206 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 206 E HN 0.000 nan 8.360 nan 0.000 0.440