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 1iys_1_A DATA FIRST_RESID 27 DATA SEQUENCE NSVQQQLEAL EKSSGGRLGV ALINTADNSQ IXLYRADERF AMCSTSKVMA DATA SEQUENCE AAAVLKQSES DKHLLNQRVE IKKSDLVNYN PIAEKHVNGT MTLAELGAAA DATA SEQUENCE LQYSDNTAMN KLIAHLGGPD KVTAFARSLG DETFRLDRTE PTLNTAIPGD DATA SEQUENCE PRDTTTPLAM AQTLKNLTLG KALAETQRAQ LVTWLKGNTT GSASIRAGLP DATA SEQUENCE KSWVVGDKTG SGXDYGTTND IAVIWPXENH APLVLVTYFT QPEQKAERRR DATA SEQUENCE DILAAAAKIV THGF 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 27 N HA 0.000 nan 4.740 nan 0.000 0.220 27 N C 0.000 175.501 175.510 -0.015 0.000 1.280 27 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 27 N CB 0.000 38.470 38.487 -0.029 0.000 1.341 28 S N -0.364 115.336 115.700 -0.000 0.000 2.608 28 S HA 0.300 4.771 4.470 0.002 0.000 0.261 28 S C 1.593 176.197 174.600 0.005 0.000 1.314 28 S CA -0.579 57.627 58.200 0.009 0.000 0.992 28 S CB 0.972 64.185 63.200 0.022 0.000 0.935 28 S HN 0.200 nan 8.310 nan 0.000 0.564 29 V N 1.369 121.295 119.914 0.019 0.000 2.392 29 V HA -0.165 3.956 4.120 0.002 0.000 0.249 29 V C 2.889 178.991 176.094 0.013 0.000 1.059 29 V CA 1.900 64.210 62.300 0.017 0.000 1.051 29 V CB -0.993 30.859 31.823 0.049 0.000 0.658 29 V HN 0.780 nan 8.190 nan 0.000 0.455 30 Q N -0.269 119.558 119.800 0.046 0.000 2.084 30 Q HA -0.222 4.119 4.340 0.002 0.000 0.202 30 Q C 2.310 178.346 176.000 0.060 0.000 0.978 30 Q CA 1.700 57.554 55.803 0.085 0.000 0.844 30 Q CB -0.335 28.470 28.738 0.111 0.000 0.898 30 Q HN 0.727 nan 8.270 nan 0.000 0.426 31 Q N 0.074 119.895 119.800 0.034 0.000 2.119 31 Q HA -0.146 4.195 4.340 0.002 0.000 0.201 31 Q C 2.099 178.089 176.000 -0.017 0.000 0.972 31 Q CA 0.975 56.791 55.803 0.021 0.000 0.847 31 Q CB -0.018 28.729 28.738 0.014 0.000 0.903 31 Q HN 0.473 nan 8.270 nan 0.000 0.433 32 Q N 0.296 120.072 119.800 -0.041 0.000 2.119 32 Q HA -0.091 4.250 4.340 0.002 0.000 0.201 32 Q C 2.125 178.052 176.000 -0.123 0.000 0.972 32 Q CA 0.891 56.651 55.803 -0.071 0.000 0.847 32 Q CB 0.006 28.699 28.738 -0.074 0.000 0.903 32 Q HN 0.383 nan 8.270 nan 0.000 0.433 33 L N 0.426 121.540 121.223 -0.182 0.000 2.056 33 L HA -0.164 4.177 4.340 0.002 0.000 0.207 33 L C 2.440 179.023 176.870 -0.478 0.000 1.078 33 L CA 1.085 55.688 54.840 -0.396 0.000 0.749 33 L CB -0.333 41.377 42.059 -0.583 0.000 0.901 33 L HN 0.299 nan 8.230 nan 0.000 0.433 34 E N 0.334 120.387 120.200 -0.245 0.000 2.077 34 E HA -0.227 4.124 4.350 0.002 0.000 0.193 34 E C 2.225 178.821 176.600 -0.006 0.000 0.989 34 E CA 1.123 57.521 56.400 -0.004 0.000 0.800 34 E CB 0.051 29.846 29.700 0.159 0.000 0.746 34 E HN 0.455 nan 8.360 nan 0.000 0.452 35 A N 0.990 123.791 122.820 -0.033 0.000 1.902 35 A HA -0.171 4.150 4.320 0.002 0.000 0.217 35 A C 2.117 179.681 177.584 -0.034 0.000 1.181 35 A CA 1.227 53.252 52.037 -0.020 0.000 0.623 35 A CB -0.639 18.344 19.000 -0.028 0.000 0.818 35 A HN 0.367 nan 8.150 nan 0.000 0.443 36 L N 0.164 121.341 121.223 -0.078 0.000 2.017 36 L HA -0.168 4.173 4.340 0.002 0.000 0.208 36 L C 2.291 179.136 176.870 -0.041 0.000 1.073 36 L CA 2.763 57.553 54.840 -0.083 0.000 0.745 36 L CB -0.634 41.345 42.059 -0.133 0.000 0.894 36 L HN 0.614 nan 8.230 nan 0.000 0.432 37 E N -0.515 119.670 120.200 -0.026 0.000 2.072 37 E HA -0.301 4.050 4.350 0.002 0.000 0.191 37 E C 2.277 178.953 176.600 0.126 0.000 0.985 37 E CA 1.275 57.737 56.400 0.103 0.000 0.801 37 E CB -0.148 29.660 29.700 0.180 0.000 0.750 37 E HN 0.519 nan 8.360 nan 0.000 0.452 38 K N 0.271 120.723 120.400 0.087 0.000 2.103 38 K HA -0.152 4.169 4.320 0.002 0.000 0.207 38 K C 2.132 178.773 176.600 0.068 0.000 1.048 38 K CA 1.807 58.142 56.287 0.080 0.000 0.930 38 K CB -0.086 32.449 32.500 0.058 0.000 0.716 38 K HN 0.174 nan 8.250 nan 0.000 0.444 39 S N -0.487 115.242 115.700 0.049 0.000 2.501 39 S HA -0.062 4.409 4.470 0.002 0.000 0.220 39 S C 1.890 176.524 174.600 0.057 0.000 0.997 39 S CA 0.713 58.936 58.200 0.039 0.000 0.919 39 S CB 0.146 63.353 63.200 0.011 0.000 0.778 39 S HN 0.394 nan 8.310 nan 0.000 0.523 40 S N 1.623 117.374 115.700 0.085 0.000 2.402 40 S HA 0.226 4.697 4.470 0.002 0.000 0.229 40 S C 1.859 176.609 174.600 0.250 0.000 1.021 40 S CA 0.932 59.213 58.200 0.136 0.000 0.974 40 S CB -1.232 62.067 63.200 0.165 0.000 0.800 40 S HN 1.567 nan 8.310 nan 0.000 0.484 41 G N 0.037 108.962 108.800 0.210 0.000 2.136 41 G HA2 0.098 4.059 3.960 0.002 0.000 0.242 41 G HA3 0.098 4.059 3.960 0.002 0.000 0.242 41 G C 0.330 175.335 174.900 0.175 0.000 0.989 41 G CA 0.088 45.289 45.100 0.169 0.000 0.682 41 G HN 1.343 nan 8.290 nan 0.000 0.522 42 G N -1.403 107.543 108.800 0.244 0.000 2.827 42 G HA2 0.714 4.675 3.960 0.002 0.000 0.296 42 G HA3 0.714 4.675 3.960 0.002 0.000 0.296 42 G C -0.858 174.071 174.900 0.050 0.000 1.362 42 G CA -0.302 44.769 45.100 -0.049 0.000 0.809 42 G HN 0.621 nan 8.290 nan 0.000 0.522 43 R N -0.229 120.189 120.500 -0.137 0.000 2.295 43 R HA 0.595 4.936 4.340 0.002 0.000 0.324 43 R C -1.314 175.227 176.300 0.402 0.000 0.968 43 R CA -0.603 55.577 56.100 0.134 0.000 0.837 43 R CB 1.153 31.463 30.300 0.017 0.000 1.133 43 R HN 0.390 nan 8.270 nan 0.000 0.450 44 L N 3.672 125.237 121.223 0.569 0.000 2.295 44 L HA 0.664 5.005 4.340 0.002 0.000 0.285 44 L C -0.571 176.647 176.870 0.580 0.000 1.035 44 L CA 0.043 55.244 54.840 0.600 0.000 0.806 44 L CB 1.911 44.223 42.059 0.421 0.000 1.214 44 L HN 0.738 nan 8.230 nan 0.000 0.426 45 G N 4.673 113.619 108.800 0.244 0.000 2.626 45 G HA2 0.622 4.584 3.960 0.002 0.000 0.304 45 G HA3 0.622 4.584 3.960 0.002 0.000 0.304 45 G C -1.791 173.083 174.900 -0.042 0.000 1.385 45 G CA -0.371 44.769 45.100 0.066 0.000 0.957 45 G HN 0.532 nan 8.290 nan 0.000 0.504 46 V N 0.884 120.847 119.914 0.082 0.000 2.709 46 V HA 0.864 4.985 4.120 0.002 0.000 0.308 46 V C -0.111 175.979 176.094 -0.007 0.000 1.062 46 V CA -0.765 61.537 62.300 0.002 0.000 0.901 46 V CB 1.865 33.716 31.823 0.047 0.000 1.003 46 V HN 1.224 nan 8.190 nan 0.000 0.425 47 A N 4.934 127.706 122.820 -0.079 0.000 2.446 47 A HA 0.813 5.134 4.320 0.002 0.000 0.282 47 A C -1.408 176.125 177.584 -0.085 0.000 1.102 47 A CA -0.322 51.675 52.037 -0.067 0.000 0.737 47 A CB 1.165 20.110 19.000 -0.092 0.000 1.212 47 A HN 0.930 nan 8.150 nan 0.000 0.434 48 L N 3.583 124.769 121.223 -0.062 0.000 2.341 48 L HA 0.798 5.139 4.340 0.002 0.000 0.278 48 L C -1.323 175.495 176.870 -0.086 0.000 1.005 48 L CA -0.696 54.089 54.840 -0.091 0.000 0.818 48 L CB 1.261 43.267 42.059 -0.088 0.000 1.259 48 L HN 0.624 nan 8.230 nan 0.000 0.418 49 I N 4.695 125.194 120.570 -0.119 0.000 2.389 49 I HA 0.287 4.458 4.170 0.002 0.000 0.288 49 I C -0.335 175.695 176.117 -0.145 0.000 0.999 49 I CA -0.376 60.862 61.300 -0.103 0.000 1.129 49 I CB 1.653 39.595 38.000 -0.097 0.000 1.288 49 I HN 0.643 nan 8.210 nan 0.000 0.444 50 N N 4.314 122.953 118.700 -0.101 0.000 2.437 50 N HA 0.068 4.809 4.740 0.002 0.000 0.243 50 N C 1.151 176.624 175.510 -0.062 0.000 1.041 50 N CA -0.259 52.727 53.050 -0.106 0.000 0.940 50 N CB 0.926 39.441 38.487 0.047 0.000 1.133 50 N HN 0.743 nan 8.380 nan 0.000 0.506 51 T N 0.682 115.176 114.554 -0.101 0.000 3.155 51 T HA -0.034 4.317 4.350 0.002 0.000 0.264 51 T C 1.627 176.311 174.700 -0.026 0.000 1.160 51 T CA 0.618 62.675 62.100 -0.070 0.000 1.075 51 T CB -0.033 68.773 68.868 -0.102 0.000 0.921 51 T HN 0.480 nan 8.240 nan 0.000 0.533 52 A N 2.745 125.569 122.820 0.007 0.000 1.930 52 A HA 0.014 4.335 4.320 0.002 0.000 0.217 52 A C 1.862 179.465 177.584 0.031 0.000 1.175 52 A CA 1.487 53.548 52.037 0.040 0.000 0.627 52 A CB -0.267 18.792 19.000 0.098 0.000 0.815 52 A HN 0.745 nan 8.150 nan 0.000 0.443 53 D N -4.577 115.841 120.400 0.030 0.000 2.563 53 D HA 0.082 4.723 4.640 0.002 0.000 0.256 53 D C 0.276 176.583 176.300 0.012 0.000 1.400 53 D CA 0.236 54.249 54.000 0.022 0.000 0.800 53 D CB -1.103 39.715 40.800 0.029 0.000 1.145 53 D HN 0.214 nan 8.370 nan 0.000 0.501 54 N N 0.322 119.024 118.700 0.003 0.000 2.753 54 N HA -0.231 4.510 4.740 0.002 0.000 0.251 54 N C -0.625 174.885 175.510 0.001 0.000 1.097 54 N CA 1.047 54.093 53.050 -0.008 0.000 0.786 54 N CB -1.451 37.031 38.487 -0.009 0.000 1.137 54 N HN 0.492 nan 8.380 nan 0.000 0.566 55 S N -0.872 114.839 115.700 0.017 0.000 2.593 55 S HA 0.478 4.949 4.470 0.002 0.000 0.269 55 S C 0.055 174.668 174.600 0.022 0.000 1.334 55 S CA -0.256 57.961 58.200 0.028 0.000 1.015 55 S CB 1.548 64.779 63.200 0.051 0.000 0.912 55 S HN 0.338 nan 8.310 nan 0.000 0.541 56 Q N 0.455 120.270 119.800 0.024 0.000 2.421 56 Q HA 0.674 5.015 4.340 0.002 0.000 0.280 56 Q C -0.890 175.131 176.000 0.034 0.000 1.085 56 Q CA -0.718 55.095 55.803 0.016 0.000 0.807 56 Q CB 2.052 30.792 28.738 0.003 0.000 1.405 56 Q HN 0.696 nan 8.270 nan 0.000 0.419 60 Y N 2.781 123.099 120.300 0.030 0.000 2.315 60 Y HA 0.441 4.992 4.550 0.001 0.000 0.324 60 Y C 0.404 176.358 175.900 0.091 0.000 1.062 60 Y CA -0.608 57.525 58.100 0.054 0.000 1.159 60 Y CB 1.271 39.762 38.460 0.051 0.000 1.145 60 Y HN 0.618 nan 8.280 nan 0.000 0.442 61 R N 2.763 123.125 120.500 -0.230 0.000 3.627 61 R HA -0.274 4.067 4.340 0.002 0.000 0.281 61 R C 0.952 177.329 176.300 0.128 0.000 1.140 61 R CA 0.745 56.817 56.100 -0.046 0.000 0.761 61 R CB -1.538 28.799 30.300 0.061 0.000 1.181 61 R HN 0.678 nan 8.270 nan 0.000 0.472 62 A N 0.231 123.095 122.820 0.073 0.000 2.172 62 A HA -0.125 4.196 4.320 0.002 0.000 0.216 62 A C 1.250 178.887 177.584 0.088 0.000 1.154 62 A CA 1.297 53.381 52.037 0.078 0.000 0.701 62 A CB 0.078 19.100 19.000 0.037 0.000 0.789 62 A HN 0.310 nan 8.150 nan 0.000 0.465 63 D N -0.197 120.249 120.400 0.076 0.000 2.395 63 D HA 0.110 4.751 4.640 0.002 0.000 0.213 63 D C -0.120 176.224 176.300 0.073 0.000 1.110 63 D CA 0.063 54.101 54.000 0.063 0.000 0.835 63 D CB 0.323 41.138 40.800 0.026 0.000 0.965 63 D HN 0.569 nan 8.370 nan 0.000 0.505 64 E N 0.949 121.223 120.200 0.123 0.000 2.266 64 E HA 0.327 4.678 4.350 0.002 0.000 0.277 64 E C 0.161 176.835 176.600 0.123 0.000 1.018 64 E CA -0.523 55.910 56.400 0.056 0.000 0.840 64 E CB 1.905 31.595 29.700 -0.017 0.000 1.082 64 E HN -0.139 nan 8.360 nan 0.000 0.395 65 R N 1.813 122.293 120.500 -0.033 0.000 2.441 65 R HA 0.376 4.717 4.340 0.002 0.000 0.284 65 R C -0.807 175.402 176.300 -0.150 0.000 1.070 65 R CA 0.063 56.175 56.100 0.020 0.000 1.047 65 R CB 0.502 30.778 30.300 -0.040 0.000 1.016 65 R HN 0.329 nan 8.270 nan 0.000 0.477 66 F N -0.067 119.884 119.950 0.003 0.000 2.588 66 F HA 0.397 4.925 4.527 0.001 0.000 0.310 66 F C 0.026 175.706 175.800 -0.201 0.000 1.082 66 F CA -1.036 56.908 58.000 -0.094 0.000 0.929 66 F CB 1.669 40.616 39.000 -0.089 0.000 1.254 66 F HN 0.495 nan 8.300 nan 0.000 0.455 67 A N 3.412 126.207 122.820 -0.042 0.000 2.454 67 A HA 0.332 4.653 4.320 0.002 0.000 0.260 67 A C 0.884 178.336 177.584 -0.221 0.000 1.106 67 A CA -0.201 51.768 52.037 -0.113 0.000 0.780 67 A CB 0.185 19.131 19.000 -0.089 0.000 1.044 67 A HN 0.971 nan 8.150 nan 0.000 0.498 68 M N 1.472 120.950 119.600 -0.203 0.000 2.254 68 M HA -0.053 4.428 4.480 0.002 0.000 0.265 68 M C 1.200 177.422 176.300 -0.130 0.000 1.066 68 M CA 0.804 55.974 55.300 -0.216 0.000 1.123 68 M CB -0.876 31.694 32.600 -0.051 0.000 1.388 68 M HN 0.883 nan 8.290 nan 0.000 0.425 69 C N -1.104 118.147 119.300 -0.081 0.000 0.168 69 C HA -0.273 4.188 4.460 0.002 0.000 0.017 69 C C 2.152 177.147 174.990 0.008 0.000 0.171 69 C CA 0.596 59.593 59.018 -0.034 0.000 0.499 69 C CB -1.792 25.925 27.740 -0.039 0.000 3.212 69 C HN 0.553 nan 8.230 nan 0.000 1.118 70 S N 0.908 116.621 115.700 0.022 0.000 2.537 70 S HA -0.120 4.351 4.470 0.002 0.000 0.240 70 S C 1.652 176.304 174.600 0.086 0.000 0.981 70 S CA 1.749 59.981 58.200 0.053 0.000 0.948 70 S CB -0.478 62.749 63.200 0.045 0.000 0.759 70 S HN 0.977 nan 8.310 nan 0.000 0.531 71 T N 0.101 114.714 114.554 0.100 0.000 3.007 71 T HA -0.062 4.289 4.350 0.002 0.000 0.270 71 T C 1.831 176.652 174.700 0.202 0.000 1.107 71 T CA 1.157 63.354 62.100 0.161 0.000 1.118 71 T CB -0.485 68.528 68.868 0.242 0.000 0.889 71 T HN 0.462 nan 8.240 nan 0.000 0.506 72 S N 1.379 117.194 115.700 0.192 0.000 2.481 72 S HA 0.024 4.496 4.470 0.002 0.000 0.231 72 S C 1.869 176.620 174.600 0.252 0.000 0.996 72 S CA 0.260 58.636 58.200 0.294 0.000 0.942 72 S CB -0.447 62.879 63.200 0.210 0.000 0.768 72 S HN 0.567 nan 8.310 nan 0.000 0.520 73 K N 0.848 121.346 120.400 0.163 0.000 2.209 73 K HA 0.012 4.333 4.320 0.002 0.000 0.204 73 K C 1.852 178.524 176.600 0.120 0.000 1.048 73 K CA 1.165 57.524 56.287 0.120 0.000 0.940 73 K CB -0.429 32.119 32.500 0.079 0.000 0.729 73 K HN 0.282 nan 8.250 nan 0.000 0.451 74 V N 1.085 121.087 119.914 0.146 0.000 2.407 74 V HA -0.253 3.868 4.120 0.002 0.000 0.248 74 V C 2.215 178.399 176.094 0.149 0.000 1.055 74 V CA 1.530 63.918 62.300 0.148 0.000 1.049 74 V CB -0.285 31.630 31.823 0.153 0.000 0.662 74 V HN 0.326 nan 8.190 nan 0.000 0.455 75 M N 0.440 120.130 119.600 0.149 0.000 2.175 75 M HA -0.023 4.458 4.480 0.002 0.000 0.264 75 M C 2.044 178.413 176.300 0.115 0.000 1.063 75 M CA 2.027 57.388 55.300 0.102 0.000 1.119 75 M CB -0.651 31.850 32.600 -0.165 0.000 1.377 75 M HN 0.269 nan 8.290 nan 0.000 0.415 76 A N -0.516 122.373 122.820 0.115 0.000 1.898 76 A HA 0.073 4.394 4.320 0.002 0.000 0.216 76 A C 2.326 179.914 177.584 0.008 0.000 1.181 76 A CA 1.840 53.915 52.037 0.064 0.000 0.620 76 A CB -1.337 17.716 19.000 0.090 0.000 0.819 76 A HN 0.575 nan 8.150 nan 0.000 0.442 77 A N -0.143 122.700 122.820 0.040 0.000 1.898 77 A HA 0.191 4.512 4.320 0.002 0.000 0.216 77 A C 2.474 180.108 177.584 0.083 0.000 1.181 77 A CA 1.967 54.038 52.037 0.057 0.000 0.620 77 A CB -0.946 18.096 19.000 0.070 0.000 0.819 77 A HN 1.034 nan 8.150 nan 0.000 0.442 78 A N -0.196 122.665 122.820 0.069 0.000 1.969 78 A HA 0.204 4.525 4.320 0.002 0.000 0.218 78 A C 2.446 179.782 177.584 -0.414 0.000 1.169 78 A CA 1.859 53.916 52.037 0.034 0.000 0.635 78 A CB -0.865 18.288 19.000 0.253 0.000 0.810 78 A HN 1.004 nan 8.150 nan 0.000 0.445 79 A N -0.550 121.810 122.820 -0.766 0.000 1.933 79 A HA 0.007 4.328 4.320 0.002 0.000 0.218 79 A C 2.186 179.440 177.584 -0.551 0.000 1.175 79 A CA 1.766 53.000 52.037 -1.338 0.000 0.628 79 A CB -0.783 17.762 19.000 -0.759 0.000 0.814 79 A HN 0.375 nan 8.150 nan 0.000 0.444 80 V N 0.006 119.782 119.914 -0.229 0.000 2.453 80 V HA -0.198 3.923 4.120 0.002 0.000 0.247 80 V C 2.506 178.570 176.094 -0.050 0.000 1.048 80 V CA 1.647 63.909 62.300 -0.062 0.000 1.049 80 V CB -0.678 31.143 31.823 -0.003 0.000 0.672 80 V HN 0.556 nan 8.190 nan 0.000 0.457 81 L N 0.022 121.221 121.223 -0.039 0.000 2.083 81 L HA -0.190 4.152 4.340 0.002 0.000 0.209 81 L C 2.610 179.459 176.870 -0.035 0.000 1.083 81 L CA 1.612 56.448 54.840 -0.006 0.000 0.752 81 L CB -0.557 41.520 42.059 0.029 0.000 0.899 81 L HN 0.300 nan 8.230 nan 0.000 0.433 82 K N 0.497 120.840 120.400 -0.096 0.000 2.057 82 K HA -0.199 4.122 4.320 0.002 0.000 0.207 82 K C 2.052 178.642 176.600 -0.016 0.000 1.049 82 K CA 1.583 57.855 56.287 -0.025 0.000 0.931 82 K CB -0.192 32.308 32.500 -0.001 0.000 0.714 82 K HN 0.292 nan 8.250 nan 0.000 0.440 83 Q N -0.067 119.706 119.800 -0.045 0.000 2.124 83 Q HA -0.127 4.214 4.340 0.002 0.000 0.202 83 Q C 1.996 178.003 176.000 0.012 0.000 0.977 83 Q CA 1.797 57.602 55.803 0.004 0.000 0.850 83 Q CB -0.220 28.545 28.738 0.044 0.000 0.901 83 Q HN 0.564 nan 8.270 nan 0.000 0.429 84 S N 0.470 116.171 115.700 0.002 0.000 2.469 84 S HA -0.158 4.313 4.470 0.002 0.000 0.238 84 S C 1.493 176.084 174.600 -0.015 0.000 0.998 84 S CA 0.931 59.128 58.200 -0.004 0.000 0.957 84 S CB -0.128 63.068 63.200 -0.007 0.000 0.764 84 S HN 0.328 nan 8.310 nan 0.000 0.514 85 E N 1.342 121.537 120.200 -0.008 0.000 2.204 85 E HA -0.081 4.270 4.350 0.002 0.000 0.195 85 E C 1.717 178.309 176.600 -0.014 0.000 0.990 85 E CA 1.336 57.731 56.400 -0.009 0.000 0.821 85 E CB -0.097 29.607 29.700 0.007 0.000 0.750 85 E HN 0.857 nan 8.360 nan 0.000 0.477 86 S N -0.455 115.239 115.700 -0.009 0.000 2.578 86 S HA 0.078 4.549 4.470 0.002 0.000 0.231 86 S C 0.002 174.587 174.600 -0.025 0.000 0.994 86 S CA -0.490 57.702 58.200 -0.014 0.000 0.956 86 S CB 0.640 63.840 63.200 0.001 0.000 0.870 86 S HN -0.025 nan 8.310 nan 0.000 0.494 87 D N 2.209 122.590 120.400 -0.032 0.000 2.330 87 D HA 0.197 4.838 4.640 0.002 0.000 0.249 87 D C 0.717 176.967 176.300 -0.083 0.000 1.306 87 D CA -0.417 53.555 54.000 -0.046 0.000 0.956 87 D CB 1.292 42.097 40.800 0.008 0.000 1.261 87 D HN 0.317 nan 8.370 nan 0.000 0.544 88 K N 1.377 121.665 120.400 -0.187 0.000 2.442 88 K HA -0.097 4.224 4.320 0.002 0.000 0.198 88 K C 0.308 176.809 176.600 -0.165 0.000 1.044 88 K CA 1.098 57.259 56.287 -0.211 0.000 0.948 88 K CB -0.130 32.198 32.500 -0.285 0.000 0.762 88 K HN 0.439 nan 8.250 nan 0.000 0.472 89 H N -0.738 118.333 119.070 0.001 0.000 2.652 89 H HA 0.126 4.683 4.556 0.002 0.000 0.274 89 H C 1.420 176.745 175.328 -0.005 0.000 1.021 89 H CA -0.437 55.611 56.048 -0.001 0.000 1.187 89 H CB 0.588 30.351 29.762 0.002 0.000 1.505 89 H HN 0.022 nan 8.280 nan 0.000 0.530 90 L N 0.874 122.146 121.223 0.083 0.000 1.994 90 L HA -0.139 4.202 4.340 0.002 0.000 0.208 90 L C 1.750 178.618 176.870 -0.003 0.000 1.071 90 L CA 1.586 56.445 54.840 0.032 0.000 0.745 90 L CB -0.459 41.610 42.059 0.017 0.000 0.892 90 L HN 0.294 nan 8.230 nan 0.000 0.431 91 L N -0.263 120.967 121.223 0.013 0.000 2.187 91 L HA -0.202 4.140 4.340 0.002 0.000 0.213 91 L C 1.454 178.337 176.870 0.022 0.000 1.100 91 L CA 0.963 55.817 54.840 0.023 0.000 0.765 91 L CB -0.640 41.445 42.059 0.043 0.000 0.904 91 L HN 0.405 nan 8.230 nan 0.000 0.437 92 N N -0.213 118.503 118.700 0.028 0.000 2.270 92 N HA -0.022 4.719 4.740 0.002 0.000 0.198 92 N C 0.491 176.000 175.510 -0.000 0.000 1.117 92 N CA 0.092 53.153 53.050 0.018 0.000 0.845 92 N CB 0.180 38.685 38.487 0.029 0.000 0.980 92 N HN 0.412 nan 8.380 nan 0.000 0.486 93 Q N 1.384 121.180 119.800 -0.007 0.000 2.300 93 Q HA 0.054 4.395 4.340 0.002 0.000 0.280 93 Q C -0.187 175.792 176.000 -0.034 0.000 1.033 93 Q CA -0.097 55.695 55.803 -0.018 0.000 0.903 93 Q CB 0.743 29.468 28.738 -0.022 0.000 1.195 93 Q HN 0.089 nan 8.270 nan 0.000 0.386 94 R N 1.901 122.385 120.500 -0.028 0.000 2.643 94 R HA 0.276 4.617 4.340 0.002 0.000 0.270 94 R C -0.924 175.357 176.300 -0.030 0.000 1.061 94 R CA -0.152 55.928 56.100 -0.032 0.000 1.107 94 R CB 0.891 31.177 30.300 -0.024 0.000 0.999 94 R HN 0.425 nan 8.270 nan 0.000 0.460 95 V N 2.758 122.650 119.914 -0.037 0.000 2.569 95 V HA 0.130 4.251 4.120 0.002 0.000 0.301 95 V C -0.525 175.556 176.094 -0.021 0.000 1.044 95 V CA -0.816 61.469 62.300 -0.025 0.000 0.874 95 V CB 1.878 33.680 31.823 -0.034 0.000 1.002 95 V HN 0.750 nan 8.190 nan 0.000 0.424 96 E N 4.745 124.941 120.200 -0.006 0.000 2.344 96 E HA 0.316 4.668 4.350 0.002 0.000 0.270 96 E C -0.815 175.787 176.600 0.003 0.000 1.021 96 E CA -0.318 56.081 56.400 -0.001 0.000 0.887 96 E CB 1.035 30.738 29.700 0.004 0.000 0.997 96 E HN 0.354 nan 8.360 nan 0.000 0.429 97 I N 3.882 124.457 120.570 0.008 0.000 2.330 97 I HA 0.216 4.387 4.170 0.002 0.000 0.289 97 I C 0.177 176.302 176.117 0.014 0.000 1.001 97 I CA -0.461 60.848 61.300 0.014 0.000 1.193 97 I CB 0.781 38.800 38.000 0.031 0.000 1.345 97 I HN 0.360 nan 8.210 nan 0.000 0.461 98 K N 4.610 125.016 120.400 0.010 0.000 2.166 98 K HA 0.366 4.687 4.320 0.002 0.000 0.245 98 K C 0.838 177.440 176.600 0.004 0.000 0.967 98 K CA -0.869 55.422 56.287 0.007 0.000 0.863 98 K CB 2.272 34.776 32.500 0.007 0.000 1.107 98 K HN 0.347 nan 8.250 nan 0.000 0.436 99 K N 0.943 121.343 120.400 0.001 0.000 2.103 99 K HA -0.169 4.152 4.320 0.002 0.000 0.207 99 K C 1.652 178.252 176.600 0.001 0.000 1.048 99 K CA 2.152 58.438 56.287 -0.002 0.000 0.930 99 K CB -0.066 32.432 32.500 -0.004 0.000 0.716 99 K HN 0.632 nan 8.250 nan 0.000 0.444 100 S N 0.205 115.907 115.700 0.003 0.000 2.474 100 S HA -0.107 4.364 4.470 0.002 0.000 0.235 100 S C 1.176 175.781 174.600 0.008 0.000 0.997 100 S CA 1.129 59.332 58.200 0.005 0.000 0.949 100 S CB -0.102 63.101 63.200 0.006 0.000 0.766 100 S HN 0.315 nan 8.310 nan 0.000 0.517 101 D N 1.469 121.873 120.400 0.008 0.000 2.277 101 D HA 0.151 4.792 4.640 0.002 0.000 0.208 101 D C 0.580 176.886 176.300 0.010 0.000 0.962 101 D CA 0.232 54.238 54.000 0.010 0.000 0.865 101 D CB -0.206 40.600 40.800 0.010 0.000 0.939 101 D HN 0.437 nan 8.370 nan 0.000 0.510 102 L N 1.659 122.885 121.223 0.005 0.000 2.499 102 L HA 0.044 4.385 4.340 0.002 0.000 0.273 102 L C 1.165 178.042 176.870 0.012 0.000 1.195 102 L CA -0.379 54.462 54.840 0.003 0.000 0.882 102 L CB 0.695 42.750 42.059 -0.007 0.000 1.133 102 L HN -0.144 nan 8.230 nan 0.000 0.483 103 V N 0.445 120.371 119.914 0.021 0.000 6.636 103 V HA 0.321 4.442 4.120 0.002 0.000 0.271 103 V C 1.071 177.193 176.094 0.046 0.000 1.655 103 V CA 0.062 62.382 62.300 0.034 0.000 0.583 103 V CB 0.411 32.260 31.823 0.043 0.000 1.526 103 V HN 0.831 nan 8.190 nan 0.000 0.370 104 N N -0.875 117.869 118.700 0.073 0.000 2.422 104 N HA 0.044 4.785 4.740 0.002 0.000 0.181 104 N C -0.155 175.465 175.510 0.183 0.000 1.080 104 N CA 0.611 53.720 53.050 0.099 0.000 0.893 104 N CB 0.252 38.790 38.487 0.086 0.000 0.973 104 N HN 0.845 nan 8.380 nan 0.000 0.456 105 Y N 0.817 121.125 120.300 0.014 0.000 2.294 105 Y HA 0.342 4.893 4.550 0.002 0.000 0.329 105 Y C -1.466 174.445 175.900 0.018 0.000 1.135 105 Y CA -0.950 57.161 58.100 0.018 0.000 1.213 105 Y CB 0.737 39.213 38.460 0.026 0.000 1.141 105 Y HN -0.023 nan 8.280 nan 0.000 0.446 106 N N 7.839 126.361 118.700 -0.297 0.000 2.703 106 N HA 0.142 4.883 4.740 0.002 0.000 0.283 106 N C -2.574 172.751 175.510 -0.307 0.000 1.851 106 N CA -1.191 51.721 53.050 -0.230 0.000 0.826 106 N CB 1.189 39.615 38.487 -0.101 0.000 1.239 106 N HN 0.477 nan 8.380 nan 0.000 0.495 107 P HA -0.102 nan 4.420 nan 0.000 0.216 107 P C 1.191 178.325 177.300 -0.276 0.000 1.150 107 P CA 0.938 63.815 63.100 -0.373 0.000 0.843 107 P CB 0.651 32.120 31.700 -0.384 0.000 0.787 108 I N -0.455 119.973 120.570 -0.238 0.000 2.729 108 I HA 0.060 4.231 4.170 0.002 0.000 0.256 108 I C 2.653 178.747 176.117 -0.037 0.000 1.115 108 I CA 0.800 61.993 61.300 -0.179 0.000 1.446 108 I CB -1.987 35.905 38.000 -0.180 0.000 1.176 108 I HN -0.112 nan 8.210 nan 0.000 0.446 109 A N 1.827 124.628 122.820 -0.031 0.000 1.940 109 A HA -0.235 4.086 4.320 0.002 0.000 0.219 109 A C 2.149 179.729 177.584 -0.007 0.000 1.176 109 A CA 2.029 54.078 52.037 0.020 0.000 0.631 109 A CB -0.882 18.112 19.000 -0.010 0.000 0.814 109 A HN 0.667 nan 8.150 nan 0.000 0.446 110 E N 0.212 120.368 120.200 -0.073 0.000 2.265 110 E HA -0.207 4.144 4.350 0.002 0.000 0.196 110 E C 1.546 178.071 176.600 -0.125 0.000 0.996 110 E CA 1.349 57.697 56.400 -0.086 0.000 0.832 110 E CB -0.297 29.342 29.700 -0.103 0.000 0.756 110 E HN 0.636 nan 8.360 nan 0.000 0.491 111 K N -0.103 120.175 120.400 -0.202 0.000 2.366 111 K HA -0.012 4.309 4.320 0.002 0.000 0.198 111 K C 0.948 177.235 176.600 -0.521 0.000 1.044 111 K CA 0.723 56.787 56.287 -0.370 0.000 0.973 111 K CB 0.101 32.297 32.500 -0.507 0.000 0.767 111 K HN 0.352 nan 8.250 nan 0.000 0.475 112 H N -0.122 118.911 119.070 -0.062 0.000 2.581 112 H HA 0.153 4.710 4.556 0.002 0.000 0.275 112 H C -0.119 175.186 175.328 -0.038 0.000 1.126 112 H CA -0.295 55.724 56.048 -0.048 0.000 1.097 112 H CB 0.309 30.041 29.762 -0.049 0.000 1.626 112 H HN -0.154 nan 8.280 nan 0.000 0.565 113 V N 2.778 122.705 119.914 0.021 0.000 2.694 113 V HA -0.130 3.991 4.120 0.002 0.000 0.306 113 V C 1.028 177.130 176.094 0.013 0.000 1.054 113 V CA 0.550 62.858 62.300 0.012 0.000 1.161 113 V CB 0.359 32.175 31.823 -0.012 0.000 0.916 113 V HN 0.677 nan 8.190 nan 0.000 0.490 114 N N 1.687 120.396 118.700 0.015 0.000 2.965 114 N HA -0.148 4.593 4.740 0.002 0.000 0.232 114 N C 0.374 175.896 175.510 0.019 0.000 0.913 114 N CA 1.420 54.477 53.050 0.011 0.000 0.981 114 N CB -1.105 37.384 38.487 0.003 0.000 1.077 114 N HN 0.896 nan 8.380 nan 0.000 0.589 115 G N -0.797 108.025 108.800 0.037 0.000 3.119 115 G HA2 0.739 4.700 3.960 0.002 0.000 0.206 115 G HA3 0.739 4.700 3.960 0.002 0.000 0.206 115 G C -0.289 174.630 174.900 0.030 0.000 1.313 115 G CA 0.519 45.646 45.100 0.045 0.000 1.010 115 G HN 0.329 nan 8.290 nan 0.000 0.578 116 T N -2.818 111.742 114.554 0.010 0.000 2.906 116 T HA 0.755 5.106 4.350 0.002 0.000 0.295 116 T C -0.569 174.063 174.700 -0.114 0.000 1.075 116 T CA -0.709 61.371 62.100 -0.034 0.000 1.005 116 T CB 1.965 70.814 68.868 -0.031 0.000 1.136 116 T HN 0.395 nan 8.240 nan 0.000 0.498 117 M N 2.168 121.689 119.600 -0.132 0.000 2.446 117 M HA 0.430 4.911 4.480 0.002 0.000 0.294 117 M C 0.137 176.365 176.300 -0.120 0.000 1.158 117 M CA -0.823 54.356 55.300 -0.202 0.000 0.899 117 M CB 2.878 35.340 32.600 -0.230 0.000 1.687 117 M HN 1.030 nan 8.290 nan 0.000 0.455 118 T N -0.861 113.630 114.554 -0.104 0.000 2.828 118 T HA 0.397 4.748 4.350 0.002 0.000 0.290 118 T C 1.092 175.751 174.700 -0.067 0.000 1.019 118 T CA -0.757 61.304 62.100 -0.065 0.000 1.031 118 T CB 0.798 69.646 68.868 -0.033 0.000 1.001 118 T HN 0.660 nan 8.240 nan 0.000 0.531 119 L N 0.929 122.110 121.223 -0.070 0.000 2.131 119 L HA -0.042 4.299 4.340 0.002 0.000 0.210 119 L C 3.126 179.983 176.870 -0.021 0.000 1.092 119 L CA 1.526 56.312 54.840 -0.089 0.000 0.759 119 L CB -0.956 41.005 42.059 -0.163 0.000 0.903 119 L HN 0.961 nan 8.230 nan 0.000 0.435 120 A N -0.002 122.853 122.820 0.058 0.000 1.898 120 A HA -0.210 4.111 4.320 0.002 0.000 0.216 120 A C 2.139 179.792 177.584 0.115 0.000 1.181 120 A CA 1.560 53.730 52.037 0.222 0.000 0.620 120 A CB -0.381 18.762 19.000 0.238 0.000 0.819 120 A HN 0.450 nan 8.150 nan 0.000 0.442 121 E N -0.210 120.000 120.200 0.017 0.000 2.153 121 E HA -0.117 4.234 4.350 0.002 0.000 0.194 121 E C 1.864 178.386 176.600 -0.130 0.000 0.988 121 E CA 0.973 57.343 56.400 -0.050 0.000 0.811 121 E CB -0.258 29.386 29.700 -0.094 0.000 0.746 121 E HN 0.622 nan 8.360 nan 0.000 0.466 122 L N 0.174 121.316 121.223 -0.135 0.000 2.109 122 L HA -0.051 4.290 4.340 0.002 0.000 0.207 122 L C 2.546 179.271 176.870 -0.242 0.000 1.086 122 L CA 1.028 55.779 54.840 -0.147 0.000 0.760 122 L CB -0.493 41.502 42.059 -0.107 0.000 0.910 122 L HN 0.214 nan 8.230 nan 0.000 0.437 123 G N -0.375 108.208 108.800 -0.362 0.000 2.418 123 G HA2 -0.244 3.717 3.960 0.002 0.000 0.217 123 G HA3 -0.244 3.717 3.960 0.002 0.000 0.217 123 G C 1.772 176.017 174.900 -1.091 0.000 1.158 123 G CA 0.788 45.456 45.100 -0.720 0.000 0.771 123 G HN 0.448 nan 8.290 nan 0.000 0.545 124 A N 1.153 123.331 122.820 -1.070 0.000 1.902 124 A HA 0.277 4.598 4.320 0.002 0.000 0.217 124 A C 2.809 180.209 177.584 -0.307 0.000 1.181 124 A CA 2.272 53.794 52.037 -0.858 0.000 0.623 124 A CB -0.773 18.054 19.000 -0.287 0.000 0.818 124 A HN 0.765 nan 8.150 nan 0.000 0.443 125 A N -0.206 122.514 122.820 -0.166 0.000 1.898 125 A HA 0.200 4.521 4.320 0.002 0.000 0.216 125 A C 2.500 180.096 177.584 0.020 0.000 1.181 125 A CA 1.988 54.031 52.037 0.011 0.000 0.620 125 A CB -0.981 17.995 19.000 -0.040 0.000 0.819 125 A HN 1.021 nan 8.150 nan 0.000 0.442 126 A N -0.302 122.466 122.820 -0.088 0.000 1.902 126 A HA -0.013 4.308 4.320 0.002 0.000 0.217 126 A C 2.173 179.738 177.584 -0.033 0.000 1.181 126 A CA 1.543 53.554 52.037 -0.044 0.000 0.623 126 A CB -0.514 18.438 19.000 -0.080 0.000 0.818 126 A HN 0.466 nan 8.150 nan 0.000 0.443 127 L N -1.341 119.806 121.223 -0.127 0.000 2.127 127 L HA -0.119 4.222 4.340 0.002 0.000 0.203 127 L C 2.685 179.529 176.870 -0.043 0.000 1.080 127 L CA 1.111 55.908 54.840 -0.071 0.000 0.768 127 L CB -0.531 41.468 42.059 -0.100 0.000 0.924 127 L HN 0.456 nan 8.230 nan 0.000 0.444 128 Q N -1.356 118.397 119.800 -0.078 0.000 2.398 128 Q HA -0.046 4.295 4.340 0.002 0.000 0.204 128 Q C 0.777 176.524 176.000 -0.421 0.000 0.932 128 Q CA 0.949 56.638 55.803 -0.190 0.000 0.916 128 Q CB 0.408 29.036 28.738 -0.183 0.000 1.024 128 Q HN 0.521 nan 8.270 nan 0.000 0.504 129 Y N -1.450 118.867 120.300 0.028 0.000 2.563 129 Y HA 0.222 4.773 4.550 0.002 0.000 0.250 129 Y C 0.616 176.609 175.900 0.156 0.000 1.126 129 Y CA -0.275 57.872 58.100 0.079 0.000 1.231 129 Y CB 1.228 39.711 38.460 0.039 0.000 1.288 129 Y HN -0.174 nan 8.280 nan 0.000 0.537 130 S N 1.801 117.623 115.700 0.205 0.000 3.682 130 S HA -0.220 4.251 4.470 0.002 0.000 0.354 130 S C -0.191 174.578 174.600 0.282 0.000 1.034 130 S CA 0.596 58.911 58.200 0.192 0.000 1.084 130 S CB -1.253 62.038 63.200 0.151 0.000 0.903 130 S HN 0.561 nan 8.310 nan 0.000 0.470 131 D N 0.762 121.287 120.400 0.207 0.000 2.401 131 D HA 0.123 4.764 4.640 0.002 0.000 0.254 131 D C 1.242 177.615 176.300 0.121 0.000 1.192 131 D CA -0.154 53.928 54.000 0.137 0.000 0.885 131 D CB 0.418 41.240 40.800 0.038 0.000 1.147 131 D HN 0.388 nan 8.370 nan 0.000 0.478 132 N N 2.110 120.901 118.700 0.152 0.000 2.270 132 N HA -0.095 4.646 4.740 0.002 0.000 0.181 132 N C 1.506 177.054 175.510 0.063 0.000 1.016 132 N CA 0.790 53.907 53.050 0.112 0.000 0.870 132 N CB -0.004 38.565 38.487 0.136 0.000 0.979 132 N HN 0.422 nan 8.380 nan 0.000 0.431 133 T N 0.702 115.281 114.554 0.041 0.000 2.777 133 T HA -0.004 4.347 4.350 0.002 0.000 0.266 133 T C 1.950 176.659 174.700 0.015 0.000 1.040 133 T CA 1.180 63.293 62.100 0.022 0.000 1.141 133 T CB -0.251 68.621 68.868 0.006 0.000 0.868 133 T HN 0.295 nan 8.240 nan 0.000 0.444 134 A N 1.601 124.424 122.820 0.006 0.000 1.908 134 A HA -0.134 4.187 4.320 0.002 0.000 0.218 134 A C 2.244 179.826 177.584 -0.004 0.000 1.181 134 A CA 2.049 54.078 52.037 -0.013 0.000 0.627 134 A CB -0.696 18.285 19.000 -0.032 0.000 0.818 134 A HN 0.442 nan 8.150 nan 0.000 0.445 135 M N 0.536 120.147 119.600 0.018 0.000 2.117 135 M HA -0.126 4.355 4.480 0.002 0.000 0.262 135 M C 1.356 177.680 176.300 0.038 0.000 1.065 135 M CA 2.052 57.370 55.300 0.031 0.000 1.114 135 M CB -0.825 31.806 32.600 0.051 0.000 1.361 135 M HN 0.374 nan 8.290 nan 0.000 0.408 136 N N 0.191 118.913 118.700 0.038 0.000 2.223 136 N HA -0.124 4.617 4.740 0.002 0.000 0.185 136 N C 1.534 177.067 175.510 0.039 0.000 1.016 136 N CA 1.000 54.074 53.050 0.039 0.000 0.863 136 N CB -0.314 38.194 38.487 0.035 0.000 0.983 136 N HN 0.335 nan 8.380 nan 0.000 0.429 137 K N 0.851 121.269 120.400 0.030 0.000 2.097 137 K HA 0.059 4.380 4.320 0.002 0.000 0.205 137 K C 2.111 178.745 176.600 0.056 0.000 1.050 137 K CA 0.406 56.712 56.287 0.033 0.000 0.938 137 K CB -0.483 32.022 32.500 0.008 0.000 0.718 137 K HN 0.253 nan 8.250 nan 0.000 0.442 138 L N 0.393 121.641 121.223 0.042 0.000 2.056 138 L HA -0.116 4.225 4.340 0.002 0.000 0.207 138 L C 2.396 179.325 176.870 0.098 0.000 1.078 138 L CA 0.993 55.871 54.840 0.063 0.000 0.749 138 L CB -0.430 41.645 42.059 0.026 0.000 0.901 138 L HN 0.055 nan 8.230 nan 0.000 0.433 139 I N -0.031 120.583 120.570 0.073 0.000 2.226 139 I HA -0.288 3.883 4.170 0.002 0.000 0.245 139 I C 2.829 178.980 176.117 0.057 0.000 1.100 139 I CA 1.188 62.529 61.300 0.069 0.000 1.374 139 I CB -0.500 37.539 38.000 0.064 0.000 1.057 139 I HN 0.204 nan 8.210 nan 0.000 0.413 140 A N 0.351 123.207 122.820 0.060 0.000 1.902 140 A HA -0.317 4.004 4.320 0.002 0.000 0.217 140 A C 2.209 179.820 177.584 0.044 0.000 1.181 140 A CA 2.265 54.330 52.037 0.047 0.000 0.623 140 A CB -1.062 17.967 19.000 0.049 0.000 0.818 140 A HN 0.582 nan 8.150 nan 0.000 0.443 141 H N -0.071 119.002 119.070 0.006 0.000 2.352 141 H HA -0.024 4.533 4.556 0.002 0.000 0.299 141 H C 1.621 176.950 175.328 0.002 0.000 1.097 141 H CA 1.992 58.041 56.048 0.002 0.000 1.311 141 H CB -0.328 29.432 29.762 -0.003 0.000 1.377 141 H HN 0.358 nan 8.280 nan 0.000 0.504 142 L N -1.030 120.114 121.223 -0.133 0.000 2.275 142 L HA 0.049 4.390 4.340 0.002 0.000 0.215 142 L C 1.790 178.589 176.870 -0.118 0.000 1.119 142 L CA 0.944 55.693 54.840 -0.152 0.000 0.790 142 L CB -0.076 41.978 42.059 -0.008 0.000 0.919 142 L HN 0.742 nan 8.230 nan 0.000 0.443 143 G N -0.996 107.760 108.800 -0.074 0.000 2.154 143 G HA2 0.080 4.041 3.960 0.002 0.000 0.186 143 G HA3 0.080 4.041 3.960 0.002 0.000 0.186 143 G C 0.420 175.318 174.900 -0.003 0.000 1.000 143 G CA -0.293 44.782 45.100 -0.042 0.000 0.664 143 G HN 0.829 nan 8.290 nan 0.000 0.513 144 G N -1.468 107.341 108.800 0.015 0.000 2.459 144 G HA2 0.373 4.334 3.960 0.002 0.000 0.685 144 G HA3 0.373 4.334 3.960 0.002 0.000 0.685 144 G C -1.342 173.591 174.900 0.056 0.000 1.303 144 G CA 0.136 45.256 45.100 0.033 0.000 0.907 144 G HN 0.331 nan 8.290 nan 0.000 0.632 145 P HA -0.056 nan 4.420 nan 0.000 0.216 145 P C 1.638 179.005 177.300 0.112 0.000 1.150 145 P CA 1.868 65.022 63.100 0.090 0.000 0.843 145 P CB -0.014 31.724 31.700 0.064 0.000 0.787 146 D N -0.609 119.841 120.400 0.083 0.000 2.218 146 D HA -0.188 4.453 4.640 0.002 0.000 0.204 146 D C 1.302 177.665 176.300 0.105 0.000 0.976 146 D CA 1.068 55.122 54.000 0.089 0.000 0.853 146 D CB -0.398 40.438 40.800 0.059 0.000 0.939 146 D HN 0.127 nan 8.370 nan 0.000 0.481 147 K N 0.742 121.198 120.400 0.092 0.000 2.217 147 K HA 0.016 4.337 4.320 0.002 0.000 0.202 147 K C 2.422 179.107 176.600 0.142 0.000 1.051 147 K CA 0.240 56.582 56.287 0.092 0.000 0.952 147 K CB -0.362 32.167 32.500 0.049 0.000 0.736 147 K HN 0.197 nan 8.250 nan 0.000 0.453 148 V N 1.227 121.245 119.914 0.172 0.000 2.453 148 V HA -0.170 3.951 4.120 0.002 0.000 0.247 148 V C 2.144 178.405 176.094 0.278 0.000 1.048 148 V CA 1.883 64.322 62.300 0.231 0.000 1.049 148 V CB -0.789 31.202 31.823 0.279 0.000 0.672 148 V HN 0.289 nan 8.190 nan 0.000 0.457 149 T N 0.743 115.492 114.554 0.326 0.000 2.746 149 T HA -0.159 4.192 4.350 0.002 0.000 0.267 149 T C 2.114 176.923 174.700 0.182 0.000 1.039 149 T CA 1.672 63.980 62.100 0.347 0.000 1.142 149 T CB -0.437 68.586 68.868 0.258 0.000 0.866 149 T HN 0.561 nan 8.240 nan 0.000 0.444 150 A N 1.133 124.042 122.820 0.149 0.000 1.940 150 A HA -0.059 4.262 4.320 0.002 0.000 0.219 150 A C 2.009 179.653 177.584 0.099 0.000 1.176 150 A CA 1.439 53.539 52.037 0.105 0.000 0.631 150 A CB -0.951 18.109 19.000 0.100 0.000 0.814 150 A HN 0.488 nan 8.150 nan 0.000 0.446 151 F N 1.120 121.065 119.950 -0.009 0.000 2.102 151 F HA -0.045 4.484 4.527 0.003 0.000 0.298 151 F C 2.483 178.231 175.800 -0.087 0.000 1.105 151 F CA 1.037 59.013 58.000 -0.042 0.000 1.239 151 F CB -0.669 38.302 39.000 -0.048 0.000 0.991 151 F HN 0.244 nan 8.300 nan 0.000 0.474 152 A N 1.150 123.780 122.820 -0.318 0.000 1.908 152 A HA -0.197 4.124 4.320 0.002 0.000 0.218 152 A C 2.375 179.785 177.584 -0.291 0.000 1.181 152 A CA 1.655 53.411 52.037 -0.468 0.000 0.627 152 A CB -0.696 18.002 19.000 -0.503 0.000 0.818 152 A HN 0.403 nan 8.150 nan 0.000 0.445 153 R N 0.309 120.731 120.500 -0.131 0.000 2.096 153 R HA -0.113 4.228 4.340 0.002 0.000 0.235 153 R C 2.512 178.743 176.300 -0.115 0.000 1.127 153 R CA 1.617 57.673 56.100 -0.074 0.000 0.968 153 R CB -0.844 29.451 30.300 -0.007 0.000 0.861 153 R HN 0.751 nan 8.270 nan 0.000 0.440 154 S N 0.735 116.338 115.700 -0.162 0.000 2.447 154 S HA -0.027 4.444 4.470 0.002 0.000 0.233 154 S C 1.883 176.361 174.600 -0.203 0.000 1.006 154 S CA 0.696 58.809 58.200 -0.145 0.000 0.957 154 S CB -0.259 62.881 63.200 -0.101 0.000 0.773 154 S HN 0.258 nan 8.310 nan 0.000 0.507 155 L N 0.838 121.868 121.223 -0.323 0.000 2.591 155 L HA 0.339 4.680 4.340 0.002 0.000 0.228 155 L C 1.801 178.571 176.870 -0.167 0.000 1.133 155 L CA 0.330 54.999 54.840 -0.284 0.000 0.880 155 L CB -0.702 41.105 42.059 -0.421 0.000 1.033 155 L HN 0.600 nan 8.230 nan 0.000 0.450 156 G N 0.085 108.808 108.800 -0.128 0.000 2.157 156 G HA2 -0.264 3.697 3.960 0.002 0.000 0.248 156 G HA3 -0.264 3.697 3.960 0.002 0.000 0.248 156 G C 0.048 174.913 174.900 -0.058 0.000 0.979 156 G CA 0.057 45.112 45.100 -0.075 0.000 0.650 156 G HN 0.381 nan 8.290 nan 0.000 0.529 157 D N 1.330 121.684 120.400 -0.077 0.000 2.365 157 D HA 0.306 4.947 4.640 0.002 0.000 0.237 157 D C 1.492 177.803 176.300 0.018 0.000 1.190 157 D CA 0.104 54.088 54.000 -0.027 0.000 0.867 157 D CB 0.385 41.156 40.800 -0.048 0.000 1.050 157 D HN 0.658 nan 8.370 nan 0.000 0.491 158 E N 1.307 121.525 120.200 0.031 0.000 2.463 158 E HA 0.036 4.387 4.350 0.002 0.000 0.193 158 E C 0.272 176.912 176.600 0.066 0.000 1.041 158 E CA 0.021 56.446 56.400 0.041 0.000 0.879 158 E CB 0.368 30.082 29.700 0.023 0.000 0.997 158 E HN 0.195 nan 8.360 nan 0.000 0.478 159 T N 0.270 114.883 114.554 0.099 0.000 3.071 159 T HA 0.074 4.425 4.350 0.002 0.000 0.239 159 T C 0.132 174.923 174.700 0.151 0.000 0.997 159 T CA -0.405 61.760 62.100 0.108 0.000 1.134 159 T CB -0.231 68.701 68.868 0.106 0.000 0.928 159 T HN 0.245 nan 8.240 nan 0.000 0.453 160 F N 5.209 125.184 119.950 0.040 0.000 2.629 160 F HA 0.222 4.749 4.527 0.001 0.000 0.377 160 F C 0.547 176.374 175.800 0.045 0.000 1.101 160 F CA -0.492 57.540 58.000 0.053 0.000 1.301 160 F CB 0.345 39.377 39.000 0.053 0.000 1.062 160 F HN 0.087 nan 8.300 nan 0.000 0.583 161 R N 6.064 126.260 120.500 -0.507 0.000 2.515 161 R HA 0.623 4.964 4.340 0.002 0.000 0.278 161 R C -2.497 173.495 176.300 -0.513 0.000 1.107 161 R CA -1.156 54.777 56.100 -0.279 0.000 0.945 161 R CB 1.120 31.361 30.300 -0.099 0.000 1.219 161 R HN 0.659 nan 8.270 nan 0.000 0.434 162 L N 2.855 123.946 121.223 -0.218 0.000 2.305 162 L HA 0.445 4.786 4.340 0.002 0.000 0.284 162 L C -0.343 176.517 176.870 -0.016 0.000 1.013 162 L CA 0.128 54.898 54.840 -0.117 0.000 0.819 162 L CB 1.673 43.804 42.059 0.119 0.000 1.227 162 L HN 0.836 nan 8.230 nan 0.000 0.417 163 D N 3.441 123.819 120.400 -0.037 0.000 2.469 163 D HA 0.177 4.818 4.640 0.002 0.000 0.240 163 D C 0.269 176.569 176.300 0.001 0.000 1.087 163 D CA 0.241 54.233 54.000 -0.012 0.000 0.876 163 D CB 1.067 41.849 40.800 -0.030 0.000 1.160 163 D HN 0.450 nan 8.370 nan 0.000 0.497 164 R N 0.336 120.836 120.500 -0.001 0.000 2.930 164 R HA 0.445 4.786 4.340 0.002 0.000 0.257 164 R C 0.074 176.387 176.300 0.022 0.000 1.107 164 R CA -0.551 55.555 56.100 0.009 0.000 0.999 164 R CB 1.730 32.030 30.300 0.002 0.000 1.209 164 R HN -0.060 nan 8.270 nan 0.000 0.486 165 T N -1.952 112.617 114.554 0.025 0.000 2.893 165 T HA 0.348 4.699 4.350 0.002 0.000 0.279 165 T C -0.012 174.707 174.700 0.032 0.000 0.991 165 T CA -0.978 61.142 62.100 0.033 0.000 0.950 165 T CB 0.850 69.738 68.868 0.033 0.000 1.223 165 T HN 0.217 nan 8.240 nan 0.000 0.585 166 E N 2.150 122.373 120.200 0.038 0.000 2.331 166 E HA 0.240 4.591 4.350 0.002 0.000 0.272 166 E C -1.600 175.022 176.600 0.036 0.000 1.036 166 E CA -2.158 54.266 56.400 0.040 0.000 0.864 166 E CB 1.299 31.030 29.700 0.052 0.000 1.035 166 E HN 0.516 nan 8.360 nan 0.000 0.408 167 P HA 0.008 nan 4.420 nan 0.000 0.267 167 P C 0.932 178.246 177.300 0.024 0.000 1.289 167 P CA 0.425 63.545 63.100 0.034 0.000 0.866 167 P CB 0.222 31.944 31.700 0.037 0.000 1.309 168 T N -0.802 113.764 114.554 0.020 0.000 2.977 168 T HA -0.139 4.212 4.350 0.002 0.000 0.271 168 T C 1.671 176.376 174.700 0.009 0.000 1.105 168 T CA 0.931 63.040 62.100 0.015 0.000 1.116 168 T CB -1.272 67.604 68.868 0.012 0.000 0.878 168 T HN 0.083 nan 8.240 nan 0.000 0.509 169 L N -0.238 120.989 121.223 0.008 0.000 2.633 169 L HA 0.338 4.679 4.340 0.002 0.000 0.235 169 L C 1.031 177.896 176.870 -0.009 0.000 1.163 169 L CA 0.887 55.724 54.840 -0.005 0.000 0.859 169 L CB -1.323 40.735 42.059 -0.001 0.000 0.973 169 L HN 0.099 nan 8.230 nan 0.000 0.451 170 N N -0.665 118.037 118.700 0.003 0.000 2.230 170 N HA -0.010 4.731 4.740 0.002 0.000 0.202 170 N C 1.443 176.967 175.510 0.025 0.000 1.119 170 N CA 0.617 53.671 53.050 0.006 0.000 0.851 170 N CB 0.105 38.596 38.487 0.006 0.000 0.990 170 N HN 0.543 nan 8.380 nan 0.000 0.497 171 T N -1.570 113.001 114.554 0.029 0.000 2.803 171 T HA -0.116 4.236 4.350 0.002 0.000 0.269 171 T C 1.488 176.257 174.700 0.116 0.000 1.052 171 T CA 0.732 62.873 62.100 0.069 0.000 1.136 171 T CB -0.456 68.443 68.868 0.051 0.000 0.864 171 T HN 0.217 nan 8.240 nan 0.000 0.467 172 A N 0.925 123.765 122.820 0.033 0.000 2.665 172 A HA -0.143 4.178 4.320 0.002 0.000 0.301 172 A C 0.382 177.877 177.584 -0.148 0.000 1.509 172 A CA 0.654 52.682 52.037 -0.015 0.000 0.789 172 A CB -2.645 16.380 19.000 0.042 0.000 1.024 172 A HN 0.771 nan 8.150 nan 0.000 0.460 173 I N 0.306 120.751 120.570 -0.207 0.000 2.533 173 I HA 0.163 4.334 4.170 0.002 0.000 0.284 173 I C -1.731 174.091 176.117 -0.491 0.000 1.109 173 I CA -1.752 59.258 61.300 -0.483 0.000 1.412 173 I CB 0.456 38.331 38.000 -0.207 0.000 1.396 173 I HN 0.130 nan 8.210 nan 0.000 0.543 174 P HA 0.010 nan 4.420 nan 0.000 0.261 174 P C 0.830 177.963 177.300 -0.278 0.000 1.183 174 P CA 0.774 63.621 63.100 -0.423 0.000 0.761 174 P CB 0.565 32.023 31.700 -0.404 0.000 0.785 175 G N 2.227 110.889 108.800 -0.230 0.000 2.225 175 G HA2 -0.232 3.729 3.960 0.002 0.000 0.254 175 G HA3 -0.232 3.729 3.960 0.002 0.000 0.254 175 G C 0.203 175.018 174.900 -0.143 0.000 0.988 175 G CA -0.045 44.953 45.100 -0.170 0.000 0.625 175 G HN 0.619 nan 8.290 nan 0.000 0.527 176 D N 1.445 121.752 120.400 -0.155 0.000 2.343 176 D HA 0.380 5.021 4.640 0.002 0.000 0.255 176 D C -0.082 176.153 176.300 -0.109 0.000 1.187 176 D CA -1.375 52.554 54.000 -0.119 0.000 0.875 176 D CB 1.485 42.214 40.800 -0.119 0.000 1.136 176 D HN 0.222 nan 8.370 nan 0.000 0.469 177 P HA -0.012 nan 4.420 nan 0.000 0.231 177 P C 0.117 177.368 177.300 -0.082 0.000 1.168 177 P CA 0.093 63.146 63.100 -0.079 0.000 0.779 177 P CB 0.495 32.158 31.700 -0.061 0.000 0.844 178 R N 1.880 122.333 120.500 -0.078 0.000 2.570 178 R HA 0.022 4.363 4.340 0.002 0.000 0.277 178 R C 0.225 176.463 176.300 -0.103 0.000 1.039 178 R CA 0.223 56.276 56.100 -0.079 0.000 1.065 178 R CB -0.402 29.863 30.300 -0.059 0.000 0.964 178 R HN 0.148 nan 8.270 nan 0.000 0.428 179 D N 0.594 120.912 120.400 -0.137 0.000 2.699 179 D HA -0.161 4.480 4.640 0.002 0.000 0.239 179 D C -0.130 176.052 176.300 -0.197 0.000 1.136 179 D CA 1.704 55.593 54.000 -0.186 0.000 0.668 179 D CB -0.979 39.752 40.800 -0.116 0.000 1.060 179 D HN 0.747 nan 8.370 nan 0.000 0.429 180 T N -3.855 110.579 114.554 -0.200 0.000 2.888 180 T HA 0.783 5.134 4.350 0.002 0.000 0.288 180 T C 0.002 174.641 174.700 -0.102 0.000 1.063 180 T CA -0.396 61.629 62.100 -0.124 0.000 1.010 180 T CB 3.662 72.487 68.868 -0.072 0.000 1.214 180 T HN 0.080 nan 8.240 nan 0.000 0.533 181 T N -0.142 114.446 114.554 0.056 0.000 2.677 181 T HA 0.636 4.987 4.350 0.002 0.000 0.305 181 T C -1.224 173.644 174.700 0.281 0.000 1.569 181 T CA -0.131 62.061 62.100 0.154 0.000 0.984 181 T CB 1.176 70.179 68.868 0.225 0.000 1.629 181 T HN 1.303 nan 8.240 nan 0.000 0.494 182 T N 0.292 114.996 114.554 0.251 0.000 2.945 182 T HA 0.617 4.968 4.350 0.002 0.000 0.286 182 T C -2.153 172.650 174.700 0.170 0.000 1.025 182 T CA -1.745 60.517 62.100 0.271 0.000 1.039 182 T CB 1.389 70.357 68.868 0.167 0.000 1.068 182 T HN 0.277 nan 8.240 nan 0.000 0.497 183 P HA -0.070 nan 4.420 nan 0.000 0.215 183 P C 1.686 178.919 177.300 -0.112 0.000 1.157 183 P CA 0.370 63.348 63.100 -0.204 0.000 0.868 183 P CB -0.009 31.576 31.700 -0.192 0.000 0.788 184 L N -0.287 120.921 121.223 -0.025 0.000 2.017 184 L HA -0.098 4.243 4.340 0.002 0.000 0.208 184 L C 2.220 179.085 176.870 -0.007 0.000 1.073 184 L CA 2.129 56.958 54.840 -0.019 0.000 0.745 184 L CB -1.621 40.441 42.059 0.005 0.000 0.894 184 L HN -0.122 nan 8.230 nan 0.000 0.432 185 A N -0.874 121.964 122.820 0.029 0.000 1.908 185 A HA -0.277 4.044 4.320 0.002 0.000 0.218 185 A C 2.329 179.939 177.584 0.044 0.000 1.181 185 A CA 2.337 54.402 52.037 0.047 0.000 0.627 185 A CB -0.718 18.336 19.000 0.091 0.000 0.818 185 A HN 0.538 nan 8.150 nan 0.000 0.445 186 M N -0.107 119.522 119.600 0.048 0.000 2.229 186 M HA 0.083 4.564 4.480 0.002 0.000 0.264 186 M C 2.087 178.372 176.300 -0.025 0.000 1.063 186 M CA 1.393 56.720 55.300 0.044 0.000 1.114 186 M CB -0.582 32.050 32.600 0.052 0.000 1.387 186 M HN 0.380 nan 8.290 nan 0.000 0.420 187 A N -0.597 122.181 122.820 -0.070 0.000 1.898 187 A HA -0.198 4.123 4.320 0.002 0.000 0.216 187 A C 2.064 179.611 177.584 -0.062 0.000 1.181 187 A CA 1.716 53.702 52.037 -0.085 0.000 0.620 187 A CB -0.716 18.223 19.000 -0.101 0.000 0.819 187 A HN 0.643 nan 8.150 nan 0.000 0.442 188 Q N -0.886 118.888 119.800 -0.044 0.000 2.061 188 Q HA -0.139 4.202 4.340 0.002 0.000 0.204 188 Q C 2.186 178.162 176.000 -0.040 0.000 0.984 188 Q CA 2.090 57.869 55.803 -0.040 0.000 0.846 188 Q CB -0.395 28.327 28.738 -0.027 0.000 0.902 188 Q HN 0.660 nan 8.270 nan 0.000 0.421 189 T N 1.215 115.750 114.554 -0.032 0.000 2.821 189 T HA -0.106 4.246 4.350 0.002 0.000 0.267 189 T C 1.705 176.388 174.700 -0.028 0.000 1.046 189 T CA 0.742 62.816 62.100 -0.042 0.000 1.139 189 T CB -0.178 68.661 68.868 -0.048 0.000 0.871 189 T HN 0.104 nan 8.240 nan 0.000 0.454 190 L N 1.524 122.736 121.223 -0.018 0.000 2.083 190 L HA 0.046 4.387 4.340 0.002 0.000 0.209 190 L C 2.312 179.164 176.870 -0.030 0.000 1.083 190 L CA 1.788 56.622 54.840 -0.010 0.000 0.752 190 L CB -0.498 41.550 42.059 -0.018 0.000 0.899 190 L HN 0.095 nan 8.230 nan 0.000 0.433 191 K N -0.787 119.580 120.400 -0.054 0.000 2.026 191 K HA -0.189 4.132 4.320 0.002 0.000 0.208 191 K C 1.896 178.471 176.600 -0.042 0.000 1.048 191 K CA 1.625 57.871 56.287 -0.068 0.000 0.929 191 K CB -0.130 32.324 32.500 -0.078 0.000 0.713 191 K HN 0.371 nan 8.250 nan 0.000 0.439 192 N N 1.011 119.690 118.700 -0.036 0.000 2.166 192 N HA -0.153 4.588 4.740 0.002 0.000 0.186 192 N C 1.879 177.386 175.510 -0.006 0.000 1.019 192 N CA 1.082 54.115 53.050 -0.027 0.000 0.856 192 N CB -0.170 38.292 38.487 -0.043 0.000 0.993 192 N HN 0.238 nan 8.380 nan 0.000 0.426 193 L N 0.384 121.611 121.223 0.006 0.000 2.072 193 L HA -0.090 4.251 4.340 0.002 0.000 0.205 193 L C 2.345 179.248 176.870 0.056 0.000 1.079 193 L CA 1.443 56.309 54.840 0.045 0.000 0.752 193 L CB -0.474 41.626 42.059 0.069 0.000 0.906 193 L HN 0.323 nan 8.230 nan 0.000 0.436 194 T N -3.942 110.639 114.554 0.045 0.000 3.040 194 T HA 0.126 4.477 4.350 0.002 0.000 0.252 194 T C 1.434 176.180 174.700 0.076 0.000 1.064 194 T CA 0.262 62.407 62.100 0.075 0.000 1.110 194 T CB 0.163 69.079 68.868 0.080 0.000 0.921 194 T HN 0.201 nan 8.240 nan 0.000 0.480 195 L N -0.118 121.121 121.223 0.026 0.000 3.039 195 L HA 0.534 4.875 4.340 0.002 0.000 0.269 195 L C 1.469 178.344 176.870 0.009 0.000 1.169 195 L CA -0.275 54.579 54.840 0.023 0.000 0.986 195 L CB 0.568 42.609 42.059 -0.030 0.000 1.377 195 L HN 0.397 nan 8.230 nan 0.000 0.575 196 G N 0.335 109.137 108.800 0.002 0.000 3.039 196 G HA2 0.180 4.141 3.960 0.002 0.000 0.159 196 G HA3 0.180 4.141 3.960 0.002 0.000 0.159 196 G C 0.619 175.519 174.900 0.002 0.000 1.284 196 G CA -0.146 44.952 45.100 -0.004 0.000 0.996 196 G HN 0.101 nan 8.290 nan 0.000 0.592 197 K N -0.561 119.835 120.400 -0.006 0.000 2.459 197 K HA 0.302 4.623 4.320 0.002 0.000 0.193 197 K C 1.971 178.570 176.600 -0.001 0.000 1.030 197 K CA 1.050 57.335 56.287 -0.004 0.000 1.026 197 K CB 0.162 32.655 32.500 -0.012 0.000 0.809 197 K HN 0.271 nan 8.250 nan 0.000 0.504 198 A N 1.888 124.708 122.820 0.000 0.000 1.902 198 A HA 0.049 4.370 4.320 0.002 0.000 0.217 198 A C 1.150 178.770 177.584 0.061 0.000 1.181 198 A CA 0.817 52.861 52.037 0.011 0.000 0.623 198 A CB -0.246 18.756 19.000 0.004 0.000 0.818 198 A HN 0.291 nan 8.150 nan 0.000 0.443 199 L N -2.022 119.237 121.223 0.060 0.000 2.323 199 L HA 0.661 5.002 4.340 0.002 0.000 0.265 199 L C 0.446 177.336 176.870 0.032 0.000 1.012 199 L CA -0.952 53.927 54.840 0.065 0.000 0.820 199 L CB 1.803 43.903 42.059 0.070 0.000 1.334 199 L HN 0.216 nan 8.230 nan 0.000 0.427 200 A N 0.613 123.447 122.820 0.024 0.000 2.406 200 A HA 0.142 4.463 4.320 0.002 0.000 0.243 200 A C 1.067 178.648 177.584 -0.005 0.000 1.082 200 A CA -0.191 51.850 52.037 0.006 0.000 0.786 200 A CB 0.241 19.241 19.000 0.000 0.000 1.029 200 A HN 0.859 nan 8.150 nan 0.000 0.495 201 E N 0.908 121.102 120.200 -0.010 0.000 2.049 201 E HA -0.169 4.182 4.350 0.002 0.000 0.198 201 E C 2.064 178.643 176.600 -0.035 0.000 1.007 201 E CA 2.233 58.623 56.400 -0.017 0.000 0.809 201 E CB -0.908 28.782 29.700 -0.017 0.000 0.749 201 E HN 0.806 nan 8.360 nan 0.000 0.450 202 T N 1.692 116.219 114.554 -0.044 0.000 2.746 202 T HA -0.170 4.181 4.350 0.002 0.000 0.267 202 T C 1.938 176.581 174.700 -0.095 0.000 1.039 202 T CA 1.565 63.624 62.100 -0.068 0.000 1.142 202 T CB -0.151 68.679 68.868 -0.063 0.000 0.866 202 T HN 0.075 nan 8.240 nan 0.000 0.444 203 Q N 0.572 120.327 119.800 -0.075 0.000 2.079 203 Q HA 0.064 4.405 4.340 0.002 0.000 0.200 203 Q C 2.349 178.296 176.000 -0.087 0.000 0.974 203 Q CA 1.116 56.865 55.803 -0.091 0.000 0.840 203 Q CB -0.275 28.439 28.738 -0.039 0.000 0.898 203 Q HN 0.383 nan 8.270 nan 0.000 0.430 204 R N 0.010 120.485 120.500 -0.041 0.000 2.073 204 R HA -0.129 4.212 4.340 0.002 0.000 0.234 204 R C 1.980 178.256 176.300 -0.040 0.000 1.134 204 R CA 1.438 57.530 56.100 -0.013 0.000 0.952 204 R CB -0.322 29.985 30.300 0.010 0.000 0.850 204 R HN 0.294 nan 8.270 nan 0.000 0.433 205 A N 0.572 123.351 122.820 -0.070 0.000 1.933 205 A HA -0.235 4.086 4.320 0.002 0.000 0.218 205 A C 2.048 179.526 177.584 -0.177 0.000 1.175 205 A CA 1.617 53.597 52.037 -0.095 0.000 0.628 205 A CB -0.513 18.430 19.000 -0.096 0.000 0.814 205 A HN 0.452 nan 8.150 nan 0.000 0.444 206 Q N -0.558 119.078 119.800 -0.273 0.000 2.079 206 Q HA -0.112 4.229 4.340 0.002 0.000 0.200 206 Q C 1.844 177.474 176.000 -0.617 0.000 0.974 206 Q CA 1.723 57.198 55.803 -0.547 0.000 0.840 206 Q CB -0.526 27.809 28.738 -0.671 0.000 0.898 206 Q HN 0.505 nan 8.270 nan 0.000 0.430 207 L N -0.561 120.486 121.223 -0.294 0.000 2.046 207 L HA -0.092 4.249 4.340 0.002 0.000 0.208 207 L C 2.084 179.007 176.870 0.088 0.000 1.077 207 L CA 1.528 56.369 54.840 0.003 0.000 0.747 207 L CB -0.747 41.372 42.059 0.099 0.000 0.896 207 L HN 0.154 nan 8.230 nan 0.000 0.432 208 V N -0.662 119.276 119.914 0.040 0.000 2.343 208 V HA -0.299 3.822 4.120 0.002 0.000 0.247 208 V C 2.482 178.608 176.094 0.053 0.000 1.051 208 V CA 2.207 64.571 62.300 0.107 0.000 1.036 208 V CB -0.991 30.890 31.823 0.097 0.000 0.654 208 V HN 0.551 nan 8.190 nan 0.000 0.451 209 T N -1.285 113.238 114.554 -0.053 0.000 2.746 209 T HA -0.212 4.139 4.350 0.002 0.000 0.267 209 T C 1.582 176.344 174.700 0.103 0.000 1.039 209 T CA 1.654 63.724 62.100 -0.051 0.000 1.142 209 T CB -0.319 68.456 68.868 -0.156 0.000 0.866 209 T HN 0.502 nan 8.240 nan 0.000 0.444 210 W N 1.400 122.717 121.300 0.029 0.000 2.355 210 W HA 0.081 4.742 4.660 0.001 0.000 0.309 210 W C 2.145 178.687 176.519 0.038 0.000 1.206 210 W CA 0.219 57.585 57.345 0.034 0.000 1.284 210 W CB -1.387 28.098 29.460 0.042 0.000 1.145 210 W HN 0.278 nan 8.180 nan 0.000 0.502 211 L N 0.192 121.597 121.223 0.303 0.000 2.046 211 L HA -0.232 4.109 4.340 0.002 0.000 0.208 211 L C 2.412 179.383 176.870 0.167 0.000 1.077 211 L CA 1.495 56.462 54.840 0.212 0.000 0.747 211 L CB -0.861 41.330 42.059 0.219 0.000 0.896 211 L HN -0.078 nan 8.230 nan 0.000 0.432 212 K N -0.151 120.340 120.400 0.151 0.000 2.147 212 K HA -0.093 4.228 4.320 0.002 0.000 0.205 212 K C 1.766 178.410 176.600 0.074 0.000 1.049 212 K CA 1.170 57.518 56.287 0.101 0.000 0.936 212 K CB -0.315 32.193 32.500 0.013 0.000 0.722 212 K HN 0.381 nan 8.250 nan 0.000 0.446 213 G N 1.170 110.022 108.800 0.087 0.000 3.181 213 G HA2 -0.103 3.858 3.960 0.002 0.000 0.219 213 G HA3 -0.103 3.858 3.960 0.002 0.000 0.219 213 G C 0.100 175.001 174.900 0.001 0.000 1.182 213 G CA -0.404 44.730 45.100 0.058 0.000 0.791 213 G HN 0.167 nan 8.290 nan 0.000 0.537 214 N N 0.751 119.456 118.700 0.009 0.000 2.454 214 N HA 0.077 4.818 4.740 0.002 0.000 0.254 214 N C 1.612 177.060 175.510 -0.103 0.000 1.228 214 N CA 0.996 54.011 53.050 -0.058 0.000 0.900 214 N CB 1.084 39.571 38.487 0.000 0.000 1.089 214 N HN 0.033 nan 8.380 nan 0.000 0.449 215 T N -2.140 112.284 114.554 -0.216 0.000 3.023 215 T HA 0.007 4.358 4.350 0.002 0.000 0.253 215 T C 1.291 175.937 174.700 -0.091 0.000 1.038 215 T CA 0.629 62.619 62.100 -0.183 0.000 0.962 215 T CB -0.499 68.165 68.868 -0.341 0.000 1.018 215 T HN 0.553 nan 8.240 nan 0.000 0.521 216 T N -1.596 112.915 114.554 -0.071 0.000 3.107 216 T HA 0.352 4.703 4.350 0.002 0.000 0.249 216 T C 1.640 176.342 174.700 0.002 0.000 1.096 216 T CA 0.345 62.437 62.100 -0.014 0.000 1.012 216 T CB -0.119 68.751 68.868 0.003 0.000 0.977 216 T HN 0.381 nan 8.240 nan 0.000 0.527 217 G N 0.309 109.112 108.800 0.004 0.000 3.502 217 G HA2 0.299 4.261 3.960 0.002 0.000 0.267 217 G HA3 0.299 4.261 3.960 0.002 0.000 0.267 217 G C 1.158 176.069 174.900 0.018 0.000 1.090 217 G CA -0.005 45.106 45.100 0.017 0.000 0.795 217 G HN 0.427 nan 8.290 nan 0.000 0.535 218 S N 1.198 116.906 115.700 0.013 0.000 2.365 218 S HA -0.151 4.320 4.470 0.002 0.000 0.225 218 S C 2.586 177.191 174.600 0.008 0.000 1.039 218 S CA 1.461 59.669 58.200 0.013 0.000 1.033 218 S CB -0.100 63.107 63.200 0.011 0.000 0.887 218 S HN 0.552 nan 8.310 nan 0.000 0.447 219 A N 0.525 123.348 122.820 0.005 0.000 2.238 219 A HA 0.296 4.617 4.320 0.002 0.000 0.208 219 A C 1.698 179.278 177.584 -0.007 0.000 1.177 219 A CA 0.276 52.311 52.037 -0.003 0.000 0.804 219 A CB -0.105 18.893 19.000 -0.003 0.000 0.823 219 A HN 0.369 nan 8.150 nan 0.000 0.482 220 S N -0.579 115.122 115.700 0.001 0.000 3.164 220 S HA 0.292 4.763 4.470 0.002 0.000 0.198 220 S C 1.557 176.156 174.600 -0.002 0.000 1.108 220 S CA 0.028 58.228 58.200 0.000 0.000 1.501 220 S CB -0.419 62.790 63.200 0.016 0.000 0.788 220 S HN 0.336 nan 8.310 nan 0.000 0.552 221 I N 1.683 122.257 120.570 0.007 0.000 2.185 221 I HA -0.282 3.889 4.170 0.002 0.000 0.246 221 I C 2.655 178.783 176.117 0.017 0.000 1.088 221 I CA 1.484 62.788 61.300 0.008 0.000 1.347 221 I CB -0.411 37.598 38.000 0.015 0.000 1.041 221 I HN 0.367 nan 8.210 nan 0.000 0.415 222 R N 0.584 121.102 120.500 0.030 0.000 2.117 222 R HA -0.188 4.153 4.340 0.002 0.000 0.243 222 R C 2.325 178.629 176.300 0.006 0.000 1.143 222 R CA 1.531 57.654 56.100 0.037 0.000 0.968 222 R CB -0.505 29.822 30.300 0.044 0.000 0.863 222 R HN 0.417 nan 8.270 nan 0.000 0.444 223 A N 0.269 123.085 122.820 -0.006 0.000 2.121 223 A HA -0.016 4.305 4.320 0.002 0.000 0.218 223 A C 1.975 179.534 177.584 -0.041 0.000 1.154 223 A CA 1.416 53.439 52.037 -0.023 0.000 0.679 223 A CB -0.300 18.687 19.000 -0.022 0.000 0.795 223 A HN 0.450 nan 8.150 nan 0.000 0.458 224 G N -1.027 107.749 108.800 -0.041 0.000 3.189 224 G HA2 0.453 4.414 3.960 0.002 0.000 0.225 224 G HA3 0.453 4.414 3.960 0.002 0.000 0.225 224 G C 0.252 175.099 174.900 -0.090 0.000 1.159 224 G CA -0.184 44.882 45.100 -0.057 0.000 0.763 224 G HN 0.343 nan 8.290 nan 0.000 0.549 225 L N -0.344 120.813 121.223 -0.110 0.000 2.303 225 L HA 0.468 4.809 4.340 0.002 0.000 0.266 225 L C -2.400 174.260 176.870 -0.351 0.000 1.011 225 L CA -2.451 52.243 54.840 -0.243 0.000 0.818 225 L CB 1.826 43.837 42.059 -0.079 0.000 1.326 225 L HN -0.237 nan 8.230 nan 0.000 0.435 226 P HA 0.066 nan 4.420 nan 0.000 0.265 226 P C -0.090 177.032 177.300 -0.296 0.000 1.193 226 P CA -0.005 62.744 63.100 -0.584 0.000 0.765 226 P CB 0.525 31.595 31.700 -1.051 0.000 0.823 227 K N 1.157 121.471 120.400 -0.142 0.000 2.160 227 K HA -0.139 4.182 4.320 0.002 0.000 0.206 227 K C 1.663 178.283 176.600 0.034 0.000 1.047 227 K CA 1.953 58.217 56.287 -0.037 0.000 0.930 227 K CB -0.289 32.195 32.500 -0.025 0.000 0.720 227 K HN 0.531 nan 8.250 nan 0.000 0.450 228 S N -0.558 115.175 115.700 0.055 0.000 2.558 228 S HA -0.014 4.457 4.470 0.002 0.000 0.217 228 S C 0.138 174.917 174.600 0.299 0.000 0.975 228 S CA -0.524 57.764 58.200 0.146 0.000 0.912 228 S CB -0.147 63.135 63.200 0.136 0.000 0.776 228 S HN 0.171 nan 8.310 nan 0.000 0.526 229 W N 2.482 123.822 121.300 0.065 0.000 2.210 229 W HA 0.417 5.077 4.660 0.001 0.000 0.330 229 W C 0.013 176.598 176.519 0.109 0.000 1.334 229 W CA -1.731 55.670 57.345 0.095 0.000 1.227 229 W CB 0.170 29.685 29.460 0.092 0.000 1.178 229 W HN -0.126 nan 8.180 nan 0.000 0.560 230 V N 5.204 125.308 119.914 0.317 0.000 2.530 230 V HA 0.336 4.457 4.120 0.002 0.000 0.282 230 V C 0.131 176.467 176.094 0.403 0.000 1.048 230 V CA -0.559 61.886 62.300 0.242 0.000 0.997 230 V CB 0.744 32.609 31.823 0.070 0.000 0.987 230 V HN 0.245 nan 8.190 nan 0.000 0.477 231 V N 3.244 123.356 119.914 0.329 0.000 2.841 231 V HA 0.835 4.956 4.120 0.002 0.000 0.310 231 V C 0.283 176.569 176.094 0.319 0.000 1.090 231 V CA -0.424 62.090 62.300 0.356 0.000 0.930 231 V CB 2.235 34.198 31.823 0.232 0.000 1.014 231 V HN 0.966 nan 8.190 nan 0.000 0.425 232 G N 2.403 111.427 108.800 0.373 0.000 2.590 232 G HA2 0.774 4.735 3.960 0.002 0.000 0.310 232 G HA3 0.774 4.735 3.960 0.002 0.000 0.310 232 G C -1.561 173.444 174.900 0.175 0.000 1.347 232 G CA -0.282 44.990 45.100 0.287 0.000 0.963 232 G HN 0.793 nan 8.290 nan 0.000 0.494 233 D N 0.278 120.757 120.400 0.130 0.000 2.615 233 D HA 0.545 5.186 4.640 0.002 0.000 0.267 233 D C -1.435 174.918 176.300 0.087 0.000 1.236 233 D CA -0.871 53.185 54.000 0.094 0.000 0.839 233 D CB 2.561 43.405 40.800 0.074 0.000 1.380 233 D HN 0.308 nan 8.370 nan 0.000 0.433 234 K N 0.645 121.095 120.400 0.084 0.000 2.541 234 K HA 0.410 4.731 4.320 0.002 0.000 0.250 234 K C -0.743 175.908 176.600 0.086 0.000 0.950 234 K CA -0.315 56.022 56.287 0.084 0.000 0.805 234 K CB 1.441 34.002 32.500 0.102 0.000 1.166 234 K HN 0.592 nan 8.250 nan 0.000 0.430 235 T N -0.066 114.529 114.554 0.067 0.000 2.847 235 T HA 0.835 5.187 4.350 0.002 0.000 0.279 235 T C 0.365 175.105 174.700 0.065 0.000 0.984 235 T CA -0.608 61.531 62.100 0.066 0.000 0.988 235 T CB 1.522 70.414 68.868 0.040 0.000 1.040 235 T HN 0.586 nan 8.240 nan 0.000 0.528 236 G N -0.231 108.603 108.800 0.057 0.000 2.733 236 G HA2 0.592 4.553 3.960 0.002 0.000 0.297 236 G HA3 0.592 4.553 3.960 0.002 0.000 0.297 236 G C -1.114 173.795 174.900 0.015 0.000 1.422 236 G CA -0.699 44.420 45.100 0.032 0.000 0.942 236 G HN 1.281 nan 8.290 nan 0.000 0.510 237 S N -0.536 115.161 115.700 -0.006 0.000 2.537 237 S HA 0.939 5.410 4.470 0.002 0.000 0.271 237 S C -0.231 174.361 174.600 -0.013 0.000 1.148 237 S CA -0.173 58.025 58.200 -0.005 0.000 0.868 237 S CB 1.881 65.068 63.200 -0.021 0.000 1.115 237 S HN 2.140 nan 8.310 nan 0.000 0.461 241 Y N 0.702 120.984 120.300 -0.031 0.000 3.825 241 Y HA -0.100 4.451 4.550 0.002 0.000 0.221 241 Y C 1.306 177.179 175.900 -0.044 0.000 1.195 241 Y CA 1.408 59.481 58.100 -0.044 0.000 1.699 241 Y CB -1.691 36.732 38.460 -0.062 0.000 1.531 241 Y HN 0.842 nan 8.280 nan 0.000 0.640 242 G N -0.062 108.760 108.800 0.036 0.000 2.296 242 G HA2 -0.342 3.619 3.960 0.002 0.000 0.282 242 G HA3 -0.342 3.619 3.960 0.002 0.000 0.282 242 G C 0.241 175.198 174.900 0.094 0.000 1.014 242 G CA 0.571 45.710 45.100 0.064 0.000 0.812 242 G HN 0.572 nan 8.290 nan 0.000 0.508 243 T N 1.415 116.017 114.554 0.080 0.000 2.817 243 T HA 0.457 4.808 4.350 0.002 0.000 0.295 243 T C 0.481 175.241 174.700 0.100 0.000 0.958 243 T CA 1.008 63.153 62.100 0.076 0.000 1.157 243 T CB 0.866 69.760 68.868 0.045 0.000 0.898 243 T HN 0.329 nan 8.240 nan 0.000 0.536 244 T N 5.570 120.228 114.554 0.174 0.000 2.906 244 T HA 0.461 4.812 4.350 0.002 0.000 0.302 244 T C -0.362 174.440 174.700 0.169 0.000 1.002 244 T CA -1.017 61.184 62.100 0.168 0.000 0.988 244 T CB 0.808 69.812 68.868 0.226 0.000 0.972 244 T HN 0.432 nan 8.240 nan 0.000 0.447 245 N N 1.979 120.749 118.700 0.116 0.000 2.469 245 N HA 0.761 5.502 4.740 0.002 0.000 0.286 245 N C -1.496 174.115 175.510 0.168 0.000 1.275 245 N CA -0.688 52.475 53.050 0.189 0.000 0.790 245 N CB 2.235 40.795 38.487 0.122 0.000 1.446 245 N HN 0.602 nan 8.380 nan 0.000 0.501 246 D N 0.210 120.732 120.400 0.203 0.000 2.812 246 D HA 0.376 5.017 4.640 0.002 0.000 0.210 246 D C -1.353 174.992 176.300 0.074 0.000 1.260 246 D CA -0.460 53.609 54.000 0.116 0.000 0.817 246 D CB 1.160 41.999 40.800 0.064 0.000 1.694 246 D HN 0.492 nan 8.370 nan 0.000 0.530 247 I N 0.003 120.612 120.570 0.066 0.000 2.498 247 I HA 0.997 5.168 4.170 0.002 0.000 0.290 247 I C -1.036 175.090 176.117 0.014 0.000 1.032 247 I CA -0.752 60.553 61.300 0.007 0.000 1.073 247 I CB 1.895 39.913 38.000 0.030 0.000 1.251 247 I HN 0.420 nan 8.210 nan 0.000 0.426 248 A N 5.001 127.806 122.820 -0.026 0.000 2.587 248 A HA 0.848 5.169 4.320 0.002 0.000 0.293 248 A C -1.434 176.092 177.584 -0.096 0.000 1.087 248 A CA -0.669 51.356 52.037 -0.019 0.000 0.692 248 A CB 2.094 21.097 19.000 0.007 0.000 1.291 248 A HN 0.565 nan 8.150 nan 0.000 0.407 249 V N 1.512 121.349 119.914 -0.128 0.000 2.495 249 V HA 0.515 4.636 4.120 0.002 0.000 0.298 249 V C -0.616 175.218 176.094 -0.432 0.000 1.031 249 V CA -0.166 61.898 62.300 -0.392 0.000 0.871 249 V CB 1.291 32.792 31.823 -0.536 0.000 0.988 249 V HN 0.666 nan 8.190 nan 0.000 0.432 250 I N 3.775 124.037 120.570 -0.514 0.000 2.433 250 I HA 0.407 4.578 4.170 0.002 0.000 0.292 250 I C -0.830 175.015 176.117 -0.453 0.000 1.001 250 I CA -0.349 60.785 61.300 -0.276 0.000 1.119 250 I CB 1.941 39.859 38.000 -0.136 0.000 1.289 250 I HN 0.528 nan 8.210 nan 0.000 0.438 251 W N 7.124 128.317 121.300 -0.179 0.000 2.347 251 W HA 0.350 5.011 4.660 0.003 0.000 0.321 251 W C -2.541 173.710 176.519 -0.445 0.000 0.971 251 W CA -1.543 55.658 57.345 -0.240 0.000 1.508 251 W CB 1.208 30.593 29.460 -0.126 0.000 1.299 251 W HN 0.173 nan 8.180 nan 0.000 0.399 255 N N 0.365 119.027 118.700 -0.064 0.000 2.377 255 N HA 0.160 4.901 4.740 0.002 0.000 0.259 255 N C -0.864 174.382 175.510 -0.440 0.000 1.332 255 N CA -0.069 52.859 53.050 -0.203 0.000 0.877 255 N CB 0.720 39.072 38.487 -0.224 0.000 1.299 255 N HN 0.165 nan 8.380 nan 0.000 0.501 256 H N -0.216 118.826 119.070 -0.047 0.000 2.985 256 H HA 0.489 5.046 4.556 0.002 0.000 0.360 256 H C -0.450 174.838 175.328 -0.066 0.000 1.221 256 H CA -0.749 55.280 56.048 -0.031 0.000 1.121 256 H CB 2.000 31.769 29.762 0.011 0.000 1.854 256 H HN 0.043 nan 8.280 nan 0.000 0.551 257 A N 2.001 124.883 122.820 0.103 0.000 2.406 257 A HA 0.352 4.673 4.320 0.002 0.000 0.243 257 A C -2.218 175.299 177.584 -0.112 0.000 1.082 257 A CA -1.004 51.034 52.037 0.002 0.000 0.786 257 A CB -0.514 18.492 19.000 0.010 0.000 1.029 257 A HN 0.330 nan 8.150 nan 0.000 0.495 258 P HA 0.281 nan 4.420 nan 0.000 0.268 258 P C -0.975 176.086 177.300 -0.398 0.000 1.208 258 P CA 0.304 63.145 63.100 -0.432 0.000 0.777 258 P CB 0.326 31.660 31.700 -0.610 0.000 0.875 259 L N 1.245 122.182 121.223 -0.476 0.000 2.362 259 L HA 0.552 4.893 4.340 0.002 0.000 0.271 259 L C -0.593 176.056 176.870 -0.368 0.000 1.002 259 L CA -1.121 53.466 54.840 -0.421 0.000 0.818 259 L CB 2.114 43.873 42.059 -0.499 0.000 1.298 259 L HN 0.021 nan 8.230 nan 0.000 0.420 260 V N 3.765 123.510 119.914 -0.282 0.000 2.384 260 V HA 0.487 4.608 4.120 0.002 0.000 0.287 260 V C -0.613 175.371 176.094 -0.183 0.000 1.020 260 V CA -0.493 61.670 62.300 -0.229 0.000 0.850 260 V CB 2.041 33.751 31.823 -0.188 0.000 0.987 260 V HN 0.449 nan 8.190 nan 0.000 0.436 261 L N 6.454 127.582 121.223 -0.158 0.000 2.409 261 L HA 0.774 5.115 4.340 0.002 0.000 0.272 261 L C -0.872 175.916 176.870 -0.137 0.000 0.980 261 L CA -0.146 54.613 54.840 -0.135 0.000 0.826 261 L CB 2.112 44.105 42.059 -0.111 0.000 1.268 261 L HN 0.408 nan 8.230 nan 0.000 0.407 262 V N 3.319 123.125 119.914 -0.180 0.000 2.448 262 V HA 0.666 4.787 4.120 0.002 0.000 0.295 262 V C -0.295 175.625 176.094 -0.289 0.000 1.025 262 V CA -0.242 61.885 62.300 -0.288 0.000 0.859 262 V CB 1.972 33.529 31.823 -0.443 0.000 0.988 262 V HN 0.864 nan 8.190 nan 0.000 0.431 263 T N 1.946 116.365 114.554 -0.226 0.000 2.864 263 T HA 0.667 5.018 4.350 0.002 0.000 0.299 263 T C -1.141 173.568 174.700 0.014 0.000 1.011 263 T CA -0.594 61.434 62.100 -0.120 0.000 0.975 263 T CB 0.671 69.513 68.868 -0.043 0.000 0.962 263 T HN 0.269 nan 8.240 nan 0.000 0.448 264 Y N 2.387 122.536 120.300 -0.252 0.000 2.446 264 Y HA 0.811 5.363 4.550 0.002 0.000 0.338 264 Y C -0.614 175.180 175.900 -0.176 0.000 1.055 264 Y CA -2.448 55.430 58.100 -0.370 0.000 1.101 264 Y CB 1.911 39.790 38.460 -0.968 0.000 1.221 264 Y HN 0.812 nan 8.280 nan 0.000 0.460 265 F N 1.053 121.026 119.950 0.039 0.000 2.615 265 F HA 0.572 5.099 4.527 0.001 0.000 0.312 265 F C -0.945 174.989 175.800 0.223 0.000 1.119 265 F CA -0.375 57.724 58.000 0.166 0.000 0.979 265 F CB 2.021 41.081 39.000 0.100 0.000 1.266 265 F HN 0.409 nan 8.300 nan 0.000 0.444 266 T N 4.293 118.577 114.554 -0.450 0.000 2.868 266 T HA 0.576 4.927 4.350 0.002 0.000 0.306 266 T C -1.545 172.842 174.700 -0.523 0.000 1.224 266 T CA -0.363 61.539 62.100 -0.331 0.000 1.012 266 T CB 1.841 70.683 68.868 -0.044 0.000 1.221 266 T HN 0.755 nan 8.240 nan 0.000 0.499 267 Q N 1.941 121.595 119.800 -0.243 0.000 2.416 267 Q HA 0.447 4.788 4.340 0.002 0.000 0.279 267 Q C -1.733 174.289 176.000 0.038 0.000 1.101 267 Q CA -2.157 53.563 55.803 -0.139 0.000 0.830 267 Q CB 2.182 30.877 28.738 -0.072 0.000 1.402 267 Q HN 0.370 nan 8.270 nan 0.000 0.445 268 P HA -0.132 nan 4.420 nan 0.000 0.222 268 P C -0.356 177.073 177.300 0.215 0.000 1.153 268 P CA 1.160 64.320 63.100 0.100 0.000 0.798 268 P CB 0.385 32.107 31.700 0.037 0.000 0.796 269 E N 0.697 120.972 120.200 0.124 0.000 2.191 269 E HA 0.090 4.441 4.350 0.002 0.000 0.278 269 E C 0.718 177.156 176.600 -0.270 0.000 0.972 269 E CA -0.675 55.729 56.400 0.007 0.000 0.804 269 E CB 1.734 31.419 29.700 -0.024 0.000 1.110 269 E HN 0.023 nan 8.360 nan 0.000 0.394 270 Q N 2.574 121.980 119.800 -0.656 0.000 2.112 270 Q HA -0.171 4.170 4.340 0.002 0.000 0.206 270 Q C 0.619 176.269 176.000 -0.584 0.000 0.987 270 Q CA 1.636 56.698 55.803 -1.234 0.000 0.858 270 Q CB 0.172 28.406 28.738 -0.840 0.000 0.905 270 Q HN 0.448 nan 8.270 nan 0.000 0.420 271 K N -0.030 120.188 120.400 -0.304 0.000 2.675 271 K HA 0.305 4.626 4.320 0.002 0.000 0.213 271 K C -0.551 175.987 176.600 -0.103 0.000 1.074 271 K CA -0.206 55.978 56.287 -0.172 0.000 1.172 271 K CB 0.870 33.299 32.500 -0.119 0.000 0.927 271 K HN 0.140 nan 8.250 nan 0.000 0.471 272 A N 2.408 125.169 122.820 -0.098 0.000 2.445 272 A HA 0.025 4.346 4.320 0.002 0.000 0.242 272 A C 0.381 177.965 177.584 0.000 0.000 1.075 272 A CA -0.311 51.710 52.037 -0.026 0.000 0.777 272 A CB 0.093 19.095 19.000 0.004 0.000 1.013 272 A HN 0.497 nan 8.150 nan 0.000 0.493 273 E N 1.483 121.699 120.200 0.026 0.000 2.390 273 E HA 0.379 4.730 4.350 0.002 0.000 0.261 273 E C -0.419 176.224 176.600 0.073 0.000 1.076 273 E CA -0.675 55.745 56.400 0.034 0.000 0.905 273 E CB 0.492 30.211 29.700 0.032 0.000 0.984 273 E HN 0.487 nan 8.360 nan 0.000 0.427 274 R N 0.995 121.533 120.500 0.063 0.000 2.679 274 R HA 0.235 4.576 4.340 0.002 0.000 0.269 274 R C -0.103 176.257 176.300 0.101 0.000 1.076 274 R CA -0.191 55.967 56.100 0.097 0.000 1.160 274 R CB 0.505 30.840 30.300 0.059 0.000 1.054 274 R HN 0.467 nan 8.270 nan 0.000 0.507 275 R N 2.424 123.002 120.500 0.130 0.000 2.629 275 R HA 0.199 4.540 4.340 0.002 0.000 0.277 275 R C 0.245 176.514 176.300 -0.051 0.000 1.637 275 R CA -0.190 55.924 56.100 0.022 0.000 1.663 275 R CB 0.561 30.843 30.300 -0.031 0.000 1.228 275 R HN 0.576 nan 8.270 nan 0.000 0.632 276 R N 0.546 121.035 120.500 -0.018 0.000 2.152 276 R HA -0.128 4.213 4.340 0.002 0.000 0.232 276 R C 1.312 177.573 176.300 -0.064 0.000 1.117 276 R CA 1.674 57.758 56.100 -0.027 0.000 0.981 276 R CB 0.135 30.431 30.300 -0.006 0.000 0.870 276 R HN 0.436 nan 8.270 nan 0.000 0.451 277 D N 1.039 121.393 120.400 -0.077 0.000 2.178 277 D HA -0.180 4.461 4.640 0.002 0.000 0.201 277 D C 1.683 177.902 176.300 -0.136 0.000 0.980 277 D CA 0.983 54.930 54.000 -0.088 0.000 0.842 277 D CB -0.081 40.674 40.800 -0.075 0.000 0.948 277 D HN 0.137 nan 8.370 nan 0.000 0.472 278 I N 0.987 121.424 120.570 -0.222 0.000 2.315 278 I HA -0.143 4.028 4.170 0.002 0.000 0.248 278 I C 2.663 178.641 176.117 -0.231 0.000 1.117 278 I CA 0.490 61.597 61.300 -0.321 0.000 1.404 278 I CB -0.729 36.844 38.000 -0.711 0.000 1.071 278 I HN 0.083 nan 8.210 nan 0.000 0.419 279 L N 0.552 121.673 121.223 -0.170 0.000 2.056 279 L HA -0.140 4.201 4.340 0.002 0.000 0.207 279 L C 2.832 179.658 176.870 -0.072 0.000 1.078 279 L CA 1.304 56.090 54.840 -0.091 0.000 0.749 279 L CB -0.857 41.181 42.059 -0.035 0.000 0.901 279 L HN 0.152 nan 8.230 nan 0.000 0.433 280 A N 0.354 123.132 122.820 -0.069 0.000 1.902 280 A HA -0.153 4.168 4.320 0.002 0.000 0.217 280 A C 2.562 180.107 177.584 -0.065 0.000 1.181 280 A CA 1.769 53.772 52.037 -0.055 0.000 0.623 280 A CB -0.658 18.312 19.000 -0.051 0.000 0.818 280 A HN 0.395 nan 8.150 nan 0.000 0.443 281 A N -0.187 122.582 122.820 -0.085 0.000 1.902 281 A HA 0.169 4.490 4.320 0.002 0.000 0.217 281 A C 2.494 180.027 177.584 -0.084 0.000 1.181 281 A CA 2.062 54.047 52.037 -0.087 0.000 0.623 281 A CB -0.971 17.965 19.000 -0.106 0.000 0.818 281 A HN 1.049 nan 8.150 nan 0.000 0.443 282 A N -0.180 122.583 122.820 -0.095 0.000 1.930 282 A HA 0.191 4.512 4.320 0.002 0.000 0.217 282 A C 2.487 180.039 177.584 -0.053 0.000 1.175 282 A CA 1.964 53.949 52.037 -0.087 0.000 0.627 282 A CB -0.952 17.993 19.000 -0.092 0.000 0.815 282 A HN 1.024 nan 8.150 nan 0.000 0.443 283 A N -0.143 122.651 122.820 -0.043 0.000 1.902 283 A HA -0.174 4.147 4.320 0.002 0.000 0.217 283 A C 2.134 179.717 177.584 -0.001 0.000 1.181 283 A CA 2.008 54.034 52.037 -0.019 0.000 0.623 283 A CB -0.456 18.535 19.000 -0.015 0.000 0.818 283 A HN 0.553 nan 8.150 nan 0.000 0.443 284 K N -0.298 120.090 120.400 -0.019 0.000 2.057 284 K HA -0.093 4.228 4.320 0.002 0.000 0.207 284 K C 1.828 178.443 176.600 0.025 0.000 1.049 284 K CA 1.544 57.825 56.287 -0.009 0.000 0.931 284 K CB -0.316 32.163 32.500 -0.035 0.000 0.714 284 K HN 0.511 nan 8.250 nan 0.000 0.440 285 I N 1.032 121.600 120.570 -0.005 0.000 2.142 285 I HA -0.262 3.910 4.170 0.002 0.000 0.240 285 I C 2.225 178.380 176.117 0.063 0.000 1.078 285 I CA 1.405 62.704 61.300 -0.003 0.000 1.343 285 I CB -0.276 37.695 38.000 -0.049 0.000 1.046 285 I HN 0.132 nan 8.210 nan 0.000 0.405 286 V N -1.961 117.987 119.914 0.057 0.000 3.041 286 V HA -0.061 4.060 4.120 0.002 0.000 0.260 286 V C 1.930 178.131 176.094 0.178 0.000 1.105 286 V CA 1.617 63.975 62.300 0.096 0.000 1.125 286 V CB -1.230 30.615 31.823 0.036 0.000 0.730 286 V HN 0.576 nan 8.190 nan 0.000 0.479 287 T N -2.943 111.724 114.554 0.189 0.000 3.105 287 T HA 0.189 4.540 4.350 0.002 0.000 0.253 287 T C 0.633 175.589 174.700 0.427 0.000 1.047 287 T CA 0.064 62.347 62.100 0.305 0.000 0.944 287 T CB -0.859 68.159 68.868 0.250 0.000 1.016 287 T HN 0.667 nan 8.240 nan 0.000 0.544 288 H N 0.849 120.044 119.070 0.208 0.000 2.964 288 H HA 0.445 5.001 4.556 0.001 0.000 0.328 288 H C 1.557 176.948 175.328 0.106 0.000 1.030 288 H CA 1.599 57.718 56.048 0.120 0.000 1.445 288 H CB -0.030 29.762 29.762 0.050 0.000 1.449 288 H HN 0.343 nan 8.280 nan 0.000 0.581 289 G N 3.406 111.916 108.800 -0.484 0.000 2.345 289 G HA2 -0.283 3.678 3.960 0.002 0.000 0.218 289 G HA3 -0.283 3.678 3.960 0.002 0.000 0.218 289 G C 0.220 174.932 174.900 -0.313 0.000 1.058 289 G CA 0.107 44.941 45.100 -0.444 0.000 0.632 289 G HN 0.537 nan 8.290 nan 0.000 0.508 290 F N 0.000 119.904 119.950 -0.077 0.000 2.286 290 F HA 0.000 4.528 4.527 0.001 0.000 0.279 290 F CA 0.000 57.927 58.000 -0.122 0.000 1.383 290 F CB 0.000 38.969 39.000 -0.052 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574