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 2zqc_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 DETFRLDRTA PTLNTAIPGD DATA SEQUENCE PRDTTTPLAM AQTLKNLTLG KALAETQRAQ LVTWLKGNTT GSASIRAGLP DATA SEQUENCE KSWVVGDKTG SGXDYGTTND IAVIWPXENH APLVLVTYFT QPEQKAENRN 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 0.000 175.482 175.510 -0.047 0.000 1.280 27 N CA 0.000 53.027 53.050 -0.039 0.000 0.885 27 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 28 S N -0.086 115.596 115.700 -0.030 0.000 2.606 28 S HA 0.396 4.869 4.470 0.006 0.000 0.257 28 S C 1.505 176.080 174.600 -0.040 0.000 1.327 28 S CA 0.280 58.463 58.200 -0.028 0.000 0.984 28 S CB 0.699 63.896 63.200 -0.006 0.000 0.941 28 S HN 1.313 nan 8.310 nan 0.000 0.576 29 V N 1.386 121.278 119.914 -0.038 0.000 2.332 29 V HA -0.179 3.944 4.120 0.006 0.000 0.248 29 V C 2.938 179.016 176.094 -0.027 0.000 1.055 29 V CA 2.036 64.310 62.300 -0.043 0.000 1.038 29 V CB -0.994 30.813 31.823 -0.027 0.000 0.651 29 V HN 0.777 nan 8.190 nan 0.000 0.450 30 Q N -0.420 119.389 119.800 0.015 0.000 2.084 30 Q HA -0.238 4.105 4.340 0.006 0.000 0.202 30 Q C 2.300 178.323 176.000 0.038 0.000 0.978 30 Q CA 1.751 57.591 55.803 0.061 0.000 0.844 30 Q CB -0.383 28.412 28.738 0.096 0.000 0.898 30 Q HN 0.715 nan 8.270 nan 0.000 0.426 31 Q N 0.164 119.973 119.800 0.015 0.000 2.124 31 Q HA -0.173 4.170 4.340 0.006 0.000 0.202 31 Q C 2.115 178.095 176.000 -0.034 0.000 0.977 31 Q CA 1.130 56.935 55.803 0.004 0.000 0.850 31 Q CB -0.020 28.715 28.738 -0.004 0.000 0.901 31 Q HN 0.474 nan 8.270 nan 0.000 0.429 32 Q N 0.095 119.857 119.800 -0.063 0.000 2.123 32 Q HA -0.086 4.257 4.340 0.006 0.000 0.199 32 Q C 2.114 178.029 176.000 -0.142 0.000 0.966 32 Q CA 0.839 56.585 55.803 -0.095 0.000 0.845 32 Q CB 0.060 28.734 28.738 -0.107 0.000 0.907 32 Q HN 0.383 nan 8.270 nan 0.000 0.439 33 L N 0.380 121.485 121.223 -0.197 0.000 2.072 33 L HA -0.157 4.186 4.340 0.006 0.000 0.205 33 L C 2.432 179.008 176.870 -0.490 0.000 1.079 33 L CA 1.048 55.645 54.840 -0.405 0.000 0.752 33 L CB -0.349 41.365 42.059 -0.575 0.000 0.906 33 L HN 0.285 nan 8.230 nan 0.000 0.436 34 E N 0.365 120.414 120.200 -0.251 0.000 2.118 34 E HA -0.255 4.098 4.350 0.006 0.000 0.195 34 E C 2.185 178.781 176.600 -0.006 0.000 0.992 34 E CA 1.248 57.655 56.400 0.012 0.000 0.804 34 E CB 0.054 29.861 29.700 0.179 0.000 0.741 34 E HN 0.475 nan 8.360 nan 0.000 0.458 35 A N 0.947 123.742 122.820 -0.042 0.000 1.873 35 A HA -0.152 4.171 4.320 0.006 0.000 0.215 35 A C 2.117 179.674 177.584 -0.045 0.000 1.186 35 A CA 1.157 53.176 52.037 -0.030 0.000 0.616 35 A CB -0.674 18.304 19.000 -0.037 0.000 0.823 35 A HN 0.363 nan 8.150 nan 0.000 0.442 36 L N 0.332 121.499 121.223 -0.093 0.000 2.013 36 L HA -0.219 4.124 4.340 0.006 0.000 0.212 36 L C 2.268 179.100 176.870 -0.063 0.000 1.073 36 L CA 2.844 57.623 54.840 -0.101 0.000 0.753 36 L CB -0.683 41.285 42.059 -0.151 0.000 0.890 36 L HN 0.626 nan 8.230 nan 0.000 0.432 37 E N -0.517 119.657 120.200 -0.043 0.000 2.077 37 E HA -0.312 4.041 4.350 0.006 0.000 0.193 37 E C 2.299 178.968 176.600 0.115 0.000 0.989 37 E CA 1.438 57.891 56.400 0.089 0.000 0.800 37 E CB -0.168 29.637 29.700 0.174 0.000 0.746 37 E HN 0.546 nan 8.360 nan 0.000 0.452 38 K N 0.299 120.746 120.400 0.078 0.000 2.074 38 K HA -0.170 4.153 4.320 0.006 0.000 0.209 38 K C 2.165 178.802 176.600 0.062 0.000 1.048 38 K CA 1.969 58.300 56.287 0.074 0.000 0.926 38 K CB -0.119 32.412 32.500 0.052 0.000 0.713 38 K HN 0.165 nan 8.250 nan 0.000 0.444 39 S N -0.093 115.629 115.700 0.037 0.000 2.453 39 S HA -0.106 4.368 4.470 0.006 0.000 0.231 39 S C 1.974 176.601 174.600 0.045 0.000 1.005 39 S CA 1.039 59.255 58.200 0.027 0.000 0.949 39 S CB -0.136 63.063 63.200 -0.003 0.000 0.774 39 S HN 0.453 nan 8.310 nan 0.000 0.510 40 S N 1.558 117.300 115.700 0.070 0.000 2.406 40 S HA 0.255 4.728 4.470 0.006 0.000 0.228 40 S C 1.805 176.541 174.600 0.228 0.000 1.020 40 S CA 0.764 59.026 58.200 0.104 0.000 0.965 40 S CB -1.163 62.095 63.200 0.098 0.000 0.798 40 S HN 1.489 nan 8.310 nan 0.000 0.488 41 G N 0.135 109.060 108.800 0.208 0.000 2.147 41 G HA2 0.145 4.108 3.960 0.006 0.000 0.244 41 G HA3 0.145 4.108 3.960 0.006 0.000 0.244 41 G C 0.332 175.357 174.900 0.209 0.000 1.005 41 G CA 0.075 45.287 45.100 0.186 0.000 0.713 41 G HN 1.372 nan 8.290 nan 0.000 0.515 42 G N -1.427 107.543 108.800 0.283 0.000 2.706 42 G HA2 0.717 4.681 3.960 0.006 0.000 0.307 42 G HA3 0.717 4.681 3.960 0.006 0.000 0.307 42 G C -0.913 174.064 174.900 0.130 0.000 1.307 42 G CA -0.210 44.898 45.100 0.014 0.000 0.790 42 G HN 0.672 nan 8.290 nan 0.000 0.503 43 R N -0.296 120.179 120.500 -0.041 0.000 2.387 43 R HA 0.637 4.980 4.340 0.006 0.000 0.314 43 R C -1.448 175.115 176.300 0.437 0.000 0.958 43 R CA -0.604 55.605 56.100 0.182 0.000 0.846 43 R CB 1.286 31.618 30.300 0.053 0.000 1.147 43 R HN 0.418 nan 8.270 nan 0.000 0.447 44 L N 3.506 125.083 121.223 0.590 0.000 2.317 44 L HA 0.705 5.048 4.340 0.006 0.000 0.281 44 L C -0.701 176.513 176.870 0.575 0.000 1.024 44 L CA -0.044 55.156 54.840 0.600 0.000 0.810 44 L CB 2.025 44.347 42.059 0.437 0.000 1.240 44 L HN 0.744 nan 8.230 nan 0.000 0.427 45 G N 4.375 113.303 108.800 0.213 0.000 2.609 45 G HA2 0.634 4.597 3.960 0.006 0.000 0.308 45 G HA3 0.634 4.597 3.960 0.006 0.000 0.308 45 G C -1.863 173.013 174.900 -0.040 0.000 1.369 45 G CA -0.411 44.716 45.100 0.044 0.000 0.958 45 G HN 0.531 nan 8.290 nan 0.000 0.499 46 V N 0.838 120.800 119.914 0.080 0.000 2.709 46 V HA 0.846 4.969 4.120 0.006 0.000 0.308 46 V C -0.102 175.997 176.094 0.008 0.000 1.062 46 V CA -0.774 61.536 62.300 0.016 0.000 0.901 46 V CB 1.781 33.647 31.823 0.072 0.000 1.003 46 V HN 1.225 nan 8.190 nan 0.000 0.425 47 A N 4.606 127.392 122.820 -0.058 0.000 2.385 47 A HA 0.843 5.166 4.320 0.006 0.000 0.290 47 A C -1.474 176.084 177.584 -0.043 0.000 1.094 47 A CA -0.418 51.597 52.037 -0.036 0.000 0.729 47 A CB 1.326 20.291 19.000 -0.057 0.000 1.194 47 A HN 0.864 nan 8.150 nan 0.000 0.442 48 L N 3.560 124.778 121.223 -0.008 0.000 2.313 48 L HA 0.744 5.087 4.340 0.006 0.000 0.283 48 L C -1.039 175.815 176.870 -0.027 0.000 1.013 48 L CA -0.311 54.523 54.840 -0.011 0.000 0.816 48 L CB 1.053 43.141 42.059 0.049 0.000 1.236 48 L HN 0.594 nan 8.230 nan 0.000 0.419 49 I N 4.747 125.274 120.570 -0.071 0.000 2.362 49 I HA 0.332 4.506 4.170 0.006 0.000 0.289 49 I C -0.412 175.615 176.117 -0.149 0.000 0.994 49 I CA -0.600 60.647 61.300 -0.089 0.000 1.158 49 I CB 1.471 39.416 38.000 -0.091 0.000 1.315 49 I HN 0.587 nan 8.210 nan 0.000 0.451 50 N N 4.396 123.002 118.700 -0.157 0.000 2.437 50 N HA 0.071 4.814 4.740 0.006 0.000 0.243 50 N C 0.980 176.372 175.510 -0.196 0.000 1.041 50 N CA -0.289 52.603 53.050 -0.262 0.000 0.940 50 N CB 1.112 39.427 38.487 -0.286 0.000 1.133 50 N HN 0.701 nan 8.380 nan 0.000 0.506 51 T N 0.607 115.034 114.554 -0.213 0.000 3.113 51 T HA 0.035 4.388 4.350 0.006 0.000 0.263 51 T C 1.619 176.244 174.700 -0.125 0.000 1.143 51 T CA 0.652 62.658 62.100 -0.155 0.000 1.090 51 T CB -0.107 68.663 68.868 -0.163 0.000 0.922 51 T HN 0.377 nan 8.240 nan 0.000 0.521 52 A N 2.831 125.568 122.820 -0.139 0.000 1.933 52 A HA -0.049 4.274 4.320 0.006 0.000 0.218 52 A C 1.951 179.503 177.584 -0.052 0.000 1.175 52 A CA 1.714 53.700 52.037 -0.084 0.000 0.628 52 A CB -0.351 18.609 19.000 -0.066 0.000 0.814 52 A HN 0.767 nan 8.150 nan 0.000 0.444 53 D N -4.489 115.879 120.400 -0.053 0.000 2.530 53 D HA 0.058 4.701 4.640 0.006 0.000 0.253 53 D C 0.029 176.312 176.300 -0.028 0.000 1.338 53 D CA 0.276 54.260 54.000 -0.027 0.000 0.806 53 D CB -0.756 40.043 40.800 -0.002 0.000 1.160 53 D HN 0.241 nan 8.370 nan 0.000 0.514 54 N N 0.158 118.830 118.700 -0.048 0.000 2.878 54 N HA -0.167 4.576 4.740 0.006 0.000 0.247 54 N C -0.070 175.423 175.510 -0.029 0.000 1.021 54 N CA 1.208 54.232 53.050 -0.043 0.000 0.873 54 N CB -2.180 36.287 38.487 -0.032 0.000 1.128 54 N HN 0.609 nan 8.380 nan 0.000 0.571 55 S N -0.143 115.545 115.700 -0.020 0.000 2.600 55 S HA 0.467 4.940 4.470 0.006 0.000 0.265 55 S C 0.164 174.766 174.600 0.003 0.000 1.325 55 S CA -0.241 57.962 58.200 0.006 0.000 1.002 55 S CB 1.865 65.086 63.200 0.035 0.000 0.921 55 S HN 0.232 nan 8.310 nan 0.000 0.554 56 Q N 0.341 120.155 119.800 0.023 0.000 2.389 56 Q HA 0.655 4.999 4.340 0.006 0.000 0.277 56 Q C -0.906 175.125 176.000 0.052 0.000 1.082 56 Q CA -0.606 55.212 55.803 0.025 0.000 0.810 56 Q CB 2.165 30.910 28.738 0.012 0.000 1.374 56 Q HN 0.710 nan 8.270 nan 0.000 0.422 60 Y N 2.858 123.182 120.300 0.040 0.000 2.315 60 Y HA 0.442 4.993 4.550 0.002 0.000 0.324 60 Y C 0.333 176.292 175.900 0.100 0.000 1.062 60 Y CA -0.600 57.537 58.100 0.061 0.000 1.159 60 Y CB 1.349 39.842 38.460 0.056 0.000 1.145 60 Y HN 0.614 nan 8.280 nan 0.000 0.442 61 R N 2.857 123.218 120.500 -0.231 0.000 3.516 61 R HA -0.267 4.077 4.340 0.006 0.000 0.271 61 R C 0.766 177.157 176.300 0.151 0.000 1.098 61 R CA 0.760 56.846 56.100 -0.023 0.000 0.732 61 R CB -1.583 28.783 30.300 0.111 0.000 1.152 61 R HN 0.666 nan 8.270 nan 0.000 0.455 62 A N 0.077 122.949 122.820 0.087 0.000 2.167 62 A HA -0.070 4.254 4.320 0.006 0.000 0.214 62 A C 1.184 178.830 177.584 0.103 0.000 1.151 62 A CA 0.931 53.025 52.037 0.096 0.000 0.735 62 A CB 0.178 19.209 19.000 0.053 0.000 0.802 62 A HN 0.275 nan 8.150 nan 0.000 0.467 63 D N 0.312 120.763 120.400 0.086 0.000 2.368 63 D HA 0.105 4.749 4.640 0.006 0.000 0.218 63 D C -0.265 176.083 176.300 0.080 0.000 1.112 63 D CA 0.108 54.151 54.000 0.072 0.000 0.834 63 D CB 0.310 41.130 40.800 0.033 0.000 0.953 63 D HN 0.579 nan 8.370 nan 0.000 0.505 64 E N 0.921 121.202 120.200 0.135 0.000 2.231 64 E HA 0.320 4.673 4.350 0.006 0.000 0.277 64 E C 0.163 176.828 176.600 0.108 0.000 0.999 64 E CA -0.597 55.835 56.400 0.052 0.000 0.827 64 E CB 1.937 31.608 29.700 -0.047 0.000 1.101 64 E HN -0.128 nan 8.360 nan 0.000 0.393 65 R N 1.907 122.392 120.500 -0.025 0.000 2.491 65 R HA 0.267 4.611 4.340 0.006 0.000 0.283 65 R C -0.740 175.475 176.300 -0.141 0.000 1.072 65 R CA 0.358 56.468 56.100 0.018 0.000 1.048 65 R CB 0.345 30.623 30.300 -0.036 0.000 0.983 65 R HN 0.336 nan 8.270 nan 0.000 0.450 66 F N 0.047 120.003 119.950 0.010 0.000 2.576 66 F HA 0.384 4.914 4.527 0.004 0.000 0.313 66 F C 0.163 175.857 175.800 -0.176 0.000 1.078 66 F CA -1.104 56.851 58.000 -0.075 0.000 0.921 66 F CB 1.571 40.536 39.000 -0.059 0.000 1.232 66 F HN 0.501 nan 8.300 nan 0.000 0.459 67 A N 3.543 126.347 122.820 -0.026 0.000 2.524 67 A HA 0.227 4.550 4.320 0.006 0.000 0.250 67 A C 0.993 178.434 177.584 -0.238 0.000 1.078 67 A CA -0.085 51.885 52.037 -0.111 0.000 0.761 67 A CB 0.081 19.027 19.000 -0.091 0.000 1.012 67 A HN 0.979 nan 8.150 nan 0.000 0.500 68 M N 1.541 121.009 119.600 -0.221 0.000 2.296 68 M HA -0.074 4.410 4.480 0.006 0.000 0.265 68 M C 1.266 177.468 176.300 -0.164 0.000 1.064 68 M CA 0.818 55.969 55.300 -0.248 0.000 1.109 68 M CB -0.912 31.653 32.600 -0.059 0.000 1.396 68 M HN 0.906 nan 8.290 nan 0.000 0.430 69 C N -0.999 118.239 119.300 -0.104 0.000 0.168 69 C HA -0.278 4.186 4.460 0.006 0.000 0.017 69 C C 2.094 177.080 174.990 -0.006 0.000 0.171 69 C CA 0.707 59.695 59.018 -0.049 0.000 0.499 69 C CB -1.783 25.927 27.740 -0.050 0.000 3.212 69 C HN 0.556 nan 8.230 nan 0.000 1.118 70 S N 0.915 116.619 115.700 0.007 0.000 2.603 70 S HA -0.068 4.406 4.470 0.006 0.000 0.229 70 S C 1.655 176.299 174.600 0.074 0.000 0.972 70 S CA 1.457 59.679 58.200 0.037 0.000 0.935 70 S CB -0.440 62.771 63.200 0.019 0.000 0.769 70 S HN 0.980 nan 8.310 nan 0.000 0.536 71 T N 0.696 115.305 114.554 0.091 0.000 2.929 71 T HA -0.107 4.247 4.350 0.006 0.000 0.271 71 T C 1.901 176.721 174.700 0.200 0.000 1.085 71 T CA 1.322 63.516 62.100 0.158 0.000 1.125 71 T CB -0.613 68.400 68.868 0.242 0.000 0.874 71 T HN 0.470 nan 8.240 nan 0.000 0.494 72 S N 1.682 117.497 115.700 0.191 0.000 2.469 72 S HA -0.085 4.389 4.470 0.006 0.000 0.238 72 S C 1.885 176.638 174.600 0.256 0.000 0.998 72 S CA 0.671 59.046 58.200 0.292 0.000 0.957 72 S CB -0.550 62.770 63.200 0.200 0.000 0.764 72 S HN 0.648 nan 8.310 nan 0.000 0.514 73 K N 0.845 121.343 120.400 0.164 0.000 2.209 73 K HA 0.022 4.346 4.320 0.006 0.000 0.204 73 K C 1.933 178.605 176.600 0.120 0.000 1.048 73 K CA 1.138 57.497 56.287 0.121 0.000 0.940 73 K CB -0.495 32.051 32.500 0.076 0.000 0.729 73 K HN 0.296 nan 8.250 nan 0.000 0.451 74 V N 1.335 121.336 119.914 0.144 0.000 2.332 74 V HA -0.284 3.839 4.120 0.006 0.000 0.248 74 V C 2.285 178.463 176.094 0.141 0.000 1.055 74 V CA 1.714 64.100 62.300 0.144 0.000 1.038 74 V CB -0.346 31.567 31.823 0.150 0.000 0.651 74 V HN 0.323 nan 8.190 nan 0.000 0.450 75 M N 0.368 120.053 119.600 0.141 0.000 2.132 75 M HA -0.045 4.438 4.480 0.006 0.000 0.263 75 M C 2.058 178.416 176.300 0.097 0.000 1.065 75 M CA 2.052 57.404 55.300 0.087 0.000 1.122 75 M CB -0.680 31.801 32.600 -0.198 0.000 1.365 75 M HN 0.282 nan 8.290 nan 0.000 0.411 76 A N -0.505 122.379 122.820 0.107 0.000 1.873 76 A HA 0.047 4.370 4.320 0.006 0.000 0.215 76 A C 2.337 179.923 177.584 0.002 0.000 1.186 76 A CA 1.923 53.997 52.037 0.061 0.000 0.616 76 A CB -1.389 17.665 19.000 0.089 0.000 0.823 76 A HN 0.578 nan 8.150 nan 0.000 0.442 77 A N -0.094 122.746 122.820 0.032 0.000 1.902 77 A HA 0.147 4.470 4.320 0.006 0.000 0.217 77 A C 2.502 180.125 177.584 0.065 0.000 1.181 77 A CA 2.146 54.214 52.037 0.052 0.000 0.623 77 A CB -1.032 18.011 19.000 0.071 0.000 0.818 77 A HN 1.080 nan 8.150 nan 0.000 0.443 78 A N -0.226 122.619 122.820 0.041 0.000 1.933 78 A HA 0.177 4.500 4.320 0.006 0.000 0.218 78 A C 2.467 179.748 177.584 -0.506 0.000 1.175 78 A CA 1.970 53.992 52.037 -0.025 0.000 0.628 78 A CB -0.921 18.192 19.000 0.189 0.000 0.814 78 A HN 1.051 nan 8.150 nan 0.000 0.444 79 A N -0.521 121.800 122.820 -0.831 0.000 1.902 79 A HA -0.007 4.316 4.320 0.006 0.000 0.217 79 A C 2.208 179.483 177.584 -0.516 0.000 1.181 79 A CA 1.806 53.078 52.037 -1.275 0.000 0.623 79 A CB -0.841 17.731 19.000 -0.712 0.000 0.818 79 A HN 0.387 nan 8.150 nan 0.000 0.443 80 V N 0.074 119.854 119.914 -0.223 0.000 2.358 80 V HA -0.232 3.891 4.120 0.006 0.000 0.246 80 V C 2.539 178.597 176.094 -0.061 0.000 1.047 80 V CA 1.784 64.043 62.300 -0.069 0.000 1.035 80 V CB -0.780 31.032 31.823 -0.017 0.000 0.658 80 V HN 0.565 nan 8.190 nan 0.000 0.452 81 L N 0.036 121.230 121.223 -0.047 0.000 2.042 81 L HA -0.235 4.108 4.340 0.006 0.000 0.210 81 L C 2.630 179.468 176.870 -0.053 0.000 1.076 81 L CA 1.850 56.675 54.840 -0.025 0.000 0.749 81 L CB -0.628 41.432 42.059 0.002 0.000 0.893 81 L HN 0.309 nan 8.230 nan 0.000 0.432 82 K N 0.508 120.838 120.400 -0.117 0.000 2.032 82 K HA -0.219 4.104 4.320 0.006 0.000 0.209 82 K C 2.066 178.655 176.600 -0.017 0.000 1.048 82 K CA 1.664 57.927 56.287 -0.040 0.000 0.927 82 K CB -0.282 32.206 32.500 -0.020 0.000 0.712 82 K HN 0.296 nan 8.250 nan 0.000 0.441 83 Q N -0.048 119.728 119.800 -0.040 0.000 2.135 83 Q HA -0.157 4.186 4.340 0.006 0.000 0.204 83 Q C 2.027 178.036 176.000 0.015 0.000 0.981 83 Q CA 1.935 57.745 55.803 0.012 0.000 0.856 83 Q CB -0.287 28.483 28.738 0.054 0.000 0.902 83 Q HN 0.581 nan 8.270 nan 0.000 0.425 84 S N 0.459 116.157 115.700 -0.002 0.000 2.469 84 S HA -0.148 4.325 4.470 0.006 0.000 0.238 84 S C 1.442 176.032 174.600 -0.018 0.000 0.998 84 S CA 0.927 59.121 58.200 -0.009 0.000 0.957 84 S CB -0.141 63.048 63.200 -0.018 0.000 0.764 84 S HN 0.349 nan 8.310 nan 0.000 0.514 85 E N 1.472 121.666 120.200 -0.011 0.000 2.265 85 E HA -0.069 4.284 4.350 0.006 0.000 0.196 85 E C 1.563 178.157 176.600 -0.009 0.000 0.996 85 E CA 1.226 57.620 56.400 -0.011 0.000 0.832 85 E CB -0.129 29.573 29.700 0.004 0.000 0.756 85 E HN 0.848 nan 8.360 nan 0.000 0.491 86 S N -0.342 115.357 115.700 -0.001 0.000 2.730 86 S HA 0.100 4.573 4.470 0.006 0.000 0.244 86 S C -0.163 174.438 174.600 0.002 0.000 1.022 86 S CA -0.572 57.629 58.200 0.002 0.000 1.014 86 S CB 0.625 63.834 63.200 0.015 0.000 0.963 86 S HN 0.008 nan 8.310 nan 0.000 0.540 87 D N 2.145 122.541 120.400 -0.007 0.000 2.323 87 D HA 0.192 4.836 4.640 0.006 0.000 0.242 87 D C 0.669 176.937 176.300 -0.053 0.000 1.347 87 D CA -0.437 53.562 54.000 -0.002 0.000 0.988 87 D CB 1.369 42.194 40.800 0.042 0.000 1.314 87 D HN 0.267 nan 8.370 nan 0.000 0.564 88 K N 2.023 122.330 120.400 -0.155 0.000 2.442 88 K HA -0.075 4.248 4.320 0.006 0.000 0.198 88 K C 0.334 176.747 176.600 -0.312 0.000 1.042 88 K CA 0.833 56.968 56.287 -0.253 0.000 0.958 88 K CB 0.023 32.326 32.500 -0.328 0.000 0.766 88 K HN 0.355 nan 8.250 nan 0.000 0.474 89 H N -0.055 119.015 119.070 0.000 0.000 2.586 89 H HA 0.086 4.645 4.556 0.006 0.000 0.273 89 H C 1.631 176.955 175.328 -0.006 0.000 0.997 89 H CA -0.002 56.045 56.048 -0.001 0.000 1.177 89 H CB 0.468 30.232 29.762 0.003 0.000 1.471 89 H HN 0.133 nan 8.280 nan 0.000 0.538 90 L N 0.953 122.219 121.223 0.071 0.000 2.017 90 L HA -0.099 4.245 4.340 0.006 0.000 0.208 90 L C 2.061 178.927 176.870 -0.006 0.000 1.073 90 L CA 1.382 56.239 54.840 0.028 0.000 0.745 90 L CB -0.647 41.417 42.059 0.009 0.000 0.894 90 L HN 0.137 nan 8.230 nan 0.000 0.432 91 L N -0.386 120.840 121.223 0.004 0.000 2.201 91 L HA -0.146 4.197 4.340 0.006 0.000 0.212 91 L C 1.399 178.282 176.870 0.022 0.000 1.105 91 L CA 0.680 55.530 54.840 0.016 0.000 0.775 91 L CB -0.565 41.514 42.059 0.033 0.000 0.913 91 L HN 0.373 nan 8.230 nan 0.000 0.440 92 N N -0.188 118.530 118.700 0.029 0.000 2.336 92 N HA -0.031 4.713 4.740 0.006 0.000 0.189 92 N C 0.510 176.031 175.510 0.018 0.000 1.113 92 N CA 0.121 53.189 53.050 0.030 0.000 0.858 92 N CB 0.130 38.645 38.487 0.047 0.000 0.970 92 N HN 0.385 nan 8.380 nan 0.000 0.471 93 Q N 1.376 121.181 119.800 0.008 0.000 2.274 93 Q HA 0.047 4.390 4.340 0.006 0.000 0.280 93 Q C -0.310 175.679 176.000 -0.019 0.000 1.047 93 Q CA -0.063 55.738 55.803 -0.004 0.000 0.907 93 Q CB 0.625 29.355 28.738 -0.014 0.000 1.171 93 Q HN 0.098 nan 8.270 nan 0.000 0.381 94 R N 2.067 122.560 120.500 -0.011 0.000 2.491 94 R HA 0.249 4.592 4.340 0.006 0.000 0.283 94 R C -0.881 175.411 176.300 -0.013 0.000 1.072 94 R CA -0.219 55.872 56.100 -0.015 0.000 1.048 94 R CB 0.878 31.173 30.300 -0.008 0.000 0.983 94 R HN 0.384 nan 8.270 nan 0.000 0.450 95 V N 3.103 123.005 119.914 -0.020 0.000 2.531 95 V HA 0.149 4.273 4.120 0.006 0.000 0.301 95 V C -0.232 175.859 176.094 -0.006 0.000 1.034 95 V CA -0.854 61.440 62.300 -0.009 0.000 0.865 95 V CB 1.775 33.588 31.823 -0.017 0.000 0.995 95 V HN 0.741 nan 8.190 nan 0.000 0.424 96 E N 4.699 124.902 120.200 0.005 0.000 2.344 96 E HA 0.306 4.659 4.350 0.006 0.000 0.270 96 E C -0.840 175.767 176.600 0.012 0.000 1.021 96 E CA -0.308 56.097 56.400 0.009 0.000 0.887 96 E CB 0.972 30.679 29.700 0.012 0.000 0.997 96 E HN 0.364 nan 8.360 nan 0.000 0.429 97 I N 4.000 124.580 120.570 0.018 0.000 2.339 97 I HA 0.253 4.426 4.170 0.006 0.000 0.290 97 I C 0.168 176.298 176.117 0.021 0.000 0.994 97 I CA -0.703 60.610 61.300 0.022 0.000 1.191 97 I CB 0.748 38.773 38.000 0.040 0.000 1.343 97 I HN 0.315 nan 8.210 nan 0.000 0.458 98 K N 4.826 125.235 120.400 0.016 0.000 2.281 98 K HA 0.351 4.674 4.320 0.006 0.000 0.242 98 K C 0.747 177.352 176.600 0.008 0.000 0.971 98 K CA -0.846 55.448 56.287 0.011 0.000 0.834 98 K CB 2.354 34.860 32.500 0.010 0.000 1.181 98 K HN 0.382 nan 8.250 nan 0.000 0.435 99 K N 0.994 121.397 120.400 0.004 0.000 2.074 99 K HA -0.193 4.130 4.320 0.006 0.000 0.209 99 K C 1.531 178.133 176.600 0.004 0.000 1.048 99 K CA 2.303 58.590 56.287 0.001 0.000 0.926 99 K CB -0.066 32.433 32.500 -0.002 0.000 0.713 99 K HN 0.623 nan 8.250 nan 0.000 0.444 100 S N 0.176 115.880 115.700 0.006 0.000 2.507 100 S HA -0.099 4.375 4.470 0.006 0.000 0.235 100 S C 1.088 175.695 174.600 0.011 0.000 0.988 100 S CA 1.137 59.342 58.200 0.008 0.000 0.944 100 S CB -0.065 63.140 63.200 0.008 0.000 0.762 100 S HN 0.294 nan 8.310 nan 0.000 0.526 101 D N 1.328 121.735 120.400 0.012 0.000 2.323 101 D HA 0.183 4.826 4.640 0.006 0.000 0.209 101 D C 0.561 176.870 176.300 0.015 0.000 0.973 101 D CA 0.186 54.195 54.000 0.015 0.000 0.874 101 D CB -0.120 40.689 40.800 0.016 0.000 0.930 101 D HN 0.445 nan 8.370 nan 0.000 0.521 102 L N 1.288 122.518 121.223 0.011 0.000 2.456 102 L HA 0.118 4.461 4.340 0.006 0.000 0.272 102 L C 1.053 177.933 176.870 0.017 0.000 1.189 102 L CA -0.342 54.503 54.840 0.009 0.000 0.846 102 L CB 0.885 42.943 42.059 -0.002 0.000 1.111 102 L HN -0.145 nan 8.230 nan 0.000 0.475 103 V N -0.245 119.685 119.914 0.026 0.000 6.094 103 V HA 0.365 4.488 4.120 0.006 0.000 0.284 103 V C 0.898 177.022 176.094 0.050 0.000 1.600 103 V CA -0.070 62.253 62.300 0.038 0.000 0.675 103 V CB 0.817 32.667 31.823 0.047 0.000 1.453 103 V HN 0.806 nan 8.190 nan 0.000 0.402 104 N N -0.712 118.034 118.700 0.077 0.000 2.446 104 N HA 0.030 4.774 4.740 0.006 0.000 0.179 104 N C -0.168 175.447 175.510 0.174 0.000 1.054 104 N CA 0.983 54.093 53.050 0.101 0.000 0.905 104 N CB 0.284 38.828 38.487 0.095 0.000 0.973 104 N HN 0.857 nan 8.380 nan 0.000 0.448 105 Y N 1.103 121.413 120.300 0.017 0.000 2.264 105 Y HA 0.266 4.820 4.550 0.006 0.000 0.321 105 Y C -1.621 174.293 175.900 0.023 0.000 1.199 105 Y CA -1.062 57.051 58.100 0.022 0.000 1.175 105 Y CB 0.519 38.996 38.460 0.028 0.000 1.213 105 Y HN 0.190 nan 8.280 nan 0.000 0.414 106 N N 6.298 124.855 118.700 -0.239 0.000 2.679 106 N HA 0.138 4.881 4.740 0.006 0.000 0.240 106 N C -2.868 172.518 175.510 -0.208 0.000 1.537 106 N CA -1.181 51.785 53.050 -0.140 0.000 0.793 106 N CB 1.416 39.880 38.487 -0.039 0.000 1.391 106 N HN 0.353 nan 8.380 nan 0.000 0.524 107 P HA -0.020 nan 4.420 nan 0.000 0.222 107 P C 1.319 178.497 177.300 -0.204 0.000 1.147 107 P CA 0.580 63.513 63.100 -0.278 0.000 0.790 107 P CB 0.532 32.044 31.700 -0.314 0.000 0.780 108 I N 0.006 120.476 120.570 -0.165 0.000 2.556 108 I HA 0.034 4.207 4.170 0.006 0.000 0.251 108 I C 2.536 178.670 176.117 0.028 0.000 1.105 108 I CA 0.827 62.059 61.300 -0.113 0.000 1.436 108 I CB -2.010 35.907 38.000 -0.137 0.000 1.139 108 I HN -0.108 nan 8.210 nan 0.000 0.438 109 A N 1.611 124.439 122.820 0.012 0.000 1.972 109 A HA -0.213 4.110 4.320 0.006 0.000 0.219 109 A C 2.160 179.761 177.584 0.028 0.000 1.169 109 A CA 1.724 53.793 52.037 0.053 0.000 0.635 109 A CB -0.813 18.197 19.000 0.017 0.000 0.810 109 A HN 0.664 nan 8.150 nan 0.000 0.446 110 E N 0.358 120.537 120.200 -0.036 0.000 2.265 110 E HA -0.200 4.153 4.350 0.006 0.000 0.196 110 E C 1.494 178.034 176.600 -0.100 0.000 0.996 110 E CA 1.318 57.682 56.400 -0.061 0.000 0.832 110 E CB -0.294 29.358 29.700 -0.080 0.000 0.756 110 E HN 0.615 nan 8.360 nan 0.000 0.491 111 K N -0.164 120.142 120.400 -0.158 0.000 2.439 111 K HA -0.015 4.309 4.320 0.006 0.000 0.197 111 K C 0.982 177.270 176.600 -0.520 0.000 1.041 111 K CA 0.747 56.831 56.287 -0.339 0.000 0.970 111 K CB 0.096 32.325 32.500 -0.452 0.000 0.773 111 K HN 0.357 nan 8.250 nan 0.000 0.479 112 H N -0.419 118.620 119.070 -0.052 0.000 2.674 112 H HA 0.149 4.709 4.556 0.005 0.000 0.274 112 H C -0.157 175.153 175.328 -0.030 0.000 1.121 112 H CA -0.275 55.749 56.048 -0.039 0.000 1.132 112 H CB 0.485 30.223 29.762 -0.040 0.000 1.606 112 H HN -0.154 nan 8.280 nan 0.000 0.558 113 V N 3.079 123.007 119.914 0.023 0.000 2.694 113 V HA -0.128 3.996 4.120 0.006 0.000 0.306 113 V C 0.961 177.061 176.094 0.010 0.000 1.054 113 V CA 0.624 62.933 62.300 0.014 0.000 1.161 113 V CB 0.324 32.142 31.823 -0.008 0.000 0.916 113 V HN 0.676 nan 8.190 nan 0.000 0.490 114 N N 1.910 120.619 118.700 0.016 0.000 2.965 114 N HA -0.146 4.597 4.740 0.006 0.000 0.232 114 N C 0.411 175.934 175.510 0.022 0.000 0.913 114 N CA 1.398 54.456 53.050 0.013 0.000 0.981 114 N CB -1.097 37.392 38.487 0.003 0.000 1.077 114 N HN 0.873 nan 8.380 nan 0.000 0.589 115 G N -0.649 108.175 108.800 0.041 0.000 2.971 115 G HA2 0.711 4.675 3.960 0.006 0.000 0.235 115 G HA3 0.711 4.675 3.960 0.006 0.000 0.235 115 G C -0.188 174.738 174.900 0.045 0.000 1.351 115 G CA 0.490 45.621 45.100 0.052 0.000 1.039 115 G HN 0.275 nan 8.290 nan 0.000 0.563 116 T N -2.585 111.989 114.554 0.033 0.000 2.924 116 T HA 0.753 5.107 4.350 0.006 0.000 0.291 116 T C -0.368 174.295 174.700 -0.062 0.000 1.045 116 T CA -0.687 61.411 62.100 -0.005 0.000 1.015 116 T CB 1.861 70.723 68.868 -0.009 0.000 1.103 116 T HN 0.366 nan 8.240 nan 0.000 0.496 117 M N 2.072 121.614 119.600 -0.097 0.000 2.530 117 M HA 0.441 4.925 4.480 0.006 0.000 0.307 117 M C 0.299 176.541 176.300 -0.097 0.000 1.161 117 M CA -0.892 54.308 55.300 -0.167 0.000 0.903 117 M CB 2.793 35.261 32.600 -0.221 0.000 1.711 117 M HN 0.994 nan 8.290 nan 0.000 0.451 118 T N -1.002 113.501 114.554 -0.085 0.000 2.828 118 T HA 0.369 4.722 4.350 0.006 0.000 0.290 118 T C 1.094 175.760 174.700 -0.056 0.000 1.019 118 T CA -0.711 61.359 62.100 -0.050 0.000 1.031 118 T CB 0.731 69.587 68.868 -0.020 0.000 1.001 118 T HN 0.653 nan 8.240 nan 0.000 0.531 119 L N 1.074 122.262 121.223 -0.058 0.000 2.079 119 L HA -0.078 4.265 4.340 0.006 0.000 0.210 119 L C 3.167 180.031 176.870 -0.011 0.000 1.081 119 L CA 1.671 56.465 54.840 -0.076 0.000 0.752 119 L CB -1.028 40.941 42.059 -0.150 0.000 0.896 119 L HN 0.968 nan 8.230 nan 0.000 0.433 120 A N -0.043 122.817 122.820 0.068 0.000 1.877 120 A HA -0.243 4.080 4.320 0.006 0.000 0.216 120 A C 2.148 179.800 177.584 0.114 0.000 1.186 120 A CA 1.823 53.996 52.037 0.228 0.000 0.620 120 A CB -0.462 18.682 19.000 0.240 0.000 0.822 120 A HN 0.458 nan 8.150 nan 0.000 0.443 121 E N -0.313 119.897 120.200 0.017 0.000 2.153 121 E HA -0.130 4.224 4.350 0.006 0.000 0.194 121 E C 1.900 178.419 176.600 -0.136 0.000 0.988 121 E CA 1.055 57.422 56.400 -0.055 0.000 0.811 121 E CB -0.263 29.378 29.700 -0.098 0.000 0.746 121 E HN 0.636 nan 8.360 nan 0.000 0.466 122 L N 0.060 121.201 121.223 -0.137 0.000 2.056 122 L HA -0.075 4.268 4.340 0.006 0.000 0.207 122 L C 2.553 179.272 176.870 -0.252 0.000 1.078 122 L CA 1.122 55.871 54.840 -0.152 0.000 0.749 122 L CB -0.585 41.411 42.059 -0.105 0.000 0.901 122 L HN 0.222 nan 8.230 nan 0.000 0.433 123 G N -0.301 108.274 108.800 -0.376 0.000 2.446 123 G HA2 -0.280 3.684 3.960 0.006 0.000 0.217 123 G HA3 -0.280 3.684 3.960 0.006 0.000 0.217 123 G C 1.774 175.981 174.900 -1.155 0.000 1.168 123 G CA 0.863 45.487 45.100 -0.792 0.000 0.771 123 G HN 0.460 nan 8.290 nan 0.000 0.551 124 A N 1.129 123.287 122.820 -1.103 0.000 1.902 124 A HA 0.242 4.566 4.320 0.006 0.000 0.217 124 A C 2.824 180.221 177.584 -0.312 0.000 1.181 124 A CA 2.410 53.947 52.037 -0.833 0.000 0.623 124 A CB -0.815 18.025 19.000 -0.266 0.000 0.818 124 A HN 0.815 nan 8.150 nan 0.000 0.443 125 A N -0.246 122.471 122.820 -0.171 0.000 1.898 125 A HA 0.209 4.532 4.320 0.006 0.000 0.216 125 A C 2.517 180.110 177.584 0.015 0.000 1.181 125 A CA 1.990 54.037 52.037 0.016 0.000 0.620 125 A CB -1.042 17.942 19.000 -0.026 0.000 0.819 125 A HN 1.056 nan 8.150 nan 0.000 0.442 126 A N -0.270 122.494 122.820 -0.093 0.000 1.883 126 A HA -0.065 4.259 4.320 0.006 0.000 0.217 126 A C 2.182 179.739 177.584 -0.044 0.000 1.186 126 A CA 1.648 53.654 52.037 -0.052 0.000 0.624 126 A CB -0.539 18.409 19.000 -0.087 0.000 0.822 126 A HN 0.473 nan 8.150 nan 0.000 0.444 127 L N -1.599 119.541 121.223 -0.139 0.000 2.127 127 L HA -0.103 4.241 4.340 0.006 0.000 0.203 127 L C 2.727 179.563 176.870 -0.055 0.000 1.080 127 L CA 1.099 55.891 54.840 -0.080 0.000 0.768 127 L CB -0.491 41.508 42.059 -0.101 0.000 0.924 127 L HN 0.457 nan 8.230 nan 0.000 0.444 128 Q N -1.401 118.341 119.800 -0.097 0.000 2.354 128 Q HA -0.038 4.305 4.340 0.006 0.000 0.203 128 Q C 1.028 176.773 176.000 -0.425 0.000 0.933 128 Q CA 0.950 56.628 55.803 -0.209 0.000 0.901 128 Q CB 0.420 29.028 28.738 -0.217 0.000 1.007 128 Q HN 0.505 nan 8.270 nan 0.000 0.495 129 Y N -1.246 119.072 120.300 0.030 0.000 2.471 129 Y HA 0.233 4.786 4.550 0.006 0.000 0.249 129 Y C 0.662 176.656 175.900 0.157 0.000 1.116 129 Y CA -0.273 57.876 58.100 0.083 0.000 1.240 129 Y CB 1.188 39.679 38.460 0.051 0.000 1.251 129 Y HN -0.197 nan 8.280 nan 0.000 0.527 130 S N 1.931 117.748 115.700 0.195 0.000 3.631 130 S HA -0.219 4.254 4.470 0.006 0.000 0.366 130 S C -0.239 174.534 174.600 0.288 0.000 0.993 130 S CA 0.522 58.832 58.200 0.182 0.000 1.167 130 S CB -1.268 61.997 63.200 0.109 0.000 0.909 130 S HN 0.547 nan 8.310 nan 0.000 0.478 131 D N 0.802 121.333 120.400 0.219 0.000 2.358 131 D HA 0.135 4.778 4.640 0.006 0.000 0.258 131 D C 1.246 177.625 176.300 0.132 0.000 1.223 131 D CA -0.234 53.866 54.000 0.168 0.000 0.886 131 D CB 0.410 41.256 40.800 0.076 0.000 1.120 131 D HN 0.372 nan 8.370 nan 0.000 0.482 132 N N 2.107 120.904 118.700 0.162 0.000 2.270 132 N HA -0.100 4.644 4.740 0.006 0.000 0.181 132 N C 1.518 177.070 175.510 0.069 0.000 1.016 132 N CA 0.789 53.907 53.050 0.113 0.000 0.870 132 N CB -0.011 38.553 38.487 0.129 0.000 0.979 132 N HN 0.433 nan 8.380 nan 0.000 0.431 133 T N 0.855 115.442 114.554 0.055 0.000 2.746 133 T HA -0.070 4.283 4.350 0.006 0.000 0.267 133 T C 1.941 176.655 174.700 0.023 0.000 1.039 133 T CA 1.343 63.463 62.100 0.033 0.000 1.142 133 T CB -0.285 68.595 68.868 0.021 0.000 0.866 133 T HN 0.314 nan 8.240 nan 0.000 0.444 134 A N 1.571 124.401 122.820 0.016 0.000 1.877 134 A HA -0.118 4.205 4.320 0.006 0.000 0.216 134 A C 2.252 179.835 177.584 -0.001 0.000 1.186 134 A CA 2.059 54.091 52.037 -0.008 0.000 0.620 134 A CB -0.732 18.251 19.000 -0.028 0.000 0.822 134 A HN 0.440 nan 8.150 nan 0.000 0.443 135 M N 0.783 120.394 119.600 0.018 0.000 2.082 135 M HA -0.178 4.305 4.480 0.006 0.000 0.258 135 M C 1.362 177.685 176.300 0.038 0.000 1.069 135 M CA 2.195 57.513 55.300 0.030 0.000 1.102 135 M CB -0.894 31.735 32.600 0.048 0.000 1.336 135 M HN 0.401 nan 8.290 nan 0.000 0.404 136 N N 0.199 118.922 118.700 0.039 0.000 2.166 136 N HA -0.128 4.615 4.740 0.006 0.000 0.186 136 N C 1.542 177.076 175.510 0.041 0.000 1.019 136 N CA 1.141 54.215 53.050 0.041 0.000 0.856 136 N CB -0.379 38.130 38.487 0.037 0.000 0.993 136 N HN 0.389 nan 8.380 nan 0.000 0.426 137 K N 0.961 121.380 120.400 0.033 0.000 2.097 137 K HA 0.032 4.355 4.320 0.006 0.000 0.205 137 K C 2.147 178.785 176.600 0.063 0.000 1.050 137 K CA 0.405 56.716 56.287 0.039 0.000 0.938 137 K CB -0.490 32.020 32.500 0.016 0.000 0.718 137 K HN 0.262 nan 8.250 nan 0.000 0.442 138 L N 0.492 121.742 121.223 0.045 0.000 2.017 138 L HA -0.150 4.193 4.340 0.006 0.000 0.208 138 L C 2.459 179.389 176.870 0.100 0.000 1.073 138 L CA 1.117 55.997 54.840 0.065 0.000 0.745 138 L CB -0.526 41.549 42.059 0.026 0.000 0.894 138 L HN 0.053 nan 8.230 nan 0.000 0.432 139 I N 0.058 120.672 120.570 0.075 0.000 2.179 139 I HA -0.298 3.875 4.170 0.006 0.000 0.242 139 I C 2.843 178.995 176.117 0.059 0.000 1.088 139 I CA 1.262 62.604 61.300 0.071 0.000 1.357 139 I CB -0.516 37.523 38.000 0.066 0.000 1.051 139 I HN 0.211 nan 8.210 nan 0.000 0.409 140 A N 0.226 123.082 122.820 0.060 0.000 1.902 140 A HA -0.314 4.009 4.320 0.006 0.000 0.217 140 A C 2.203 179.808 177.584 0.036 0.000 1.181 140 A CA 2.215 54.279 52.037 0.044 0.000 0.623 140 A CB -1.061 17.967 19.000 0.046 0.000 0.818 140 A HN 0.578 nan 8.150 nan 0.000 0.443 141 H N -0.019 119.057 119.070 0.009 0.000 2.352 141 H HA -0.048 4.511 4.556 0.005 0.000 0.299 141 H C 1.606 176.939 175.328 0.007 0.000 1.097 141 H CA 2.057 58.109 56.048 0.007 0.000 1.311 141 H CB -0.319 29.444 29.762 0.002 0.000 1.377 141 H HN 0.366 nan 8.280 nan 0.000 0.504 142 L N -1.089 120.061 121.223 -0.122 0.000 2.291 142 L HA 0.068 4.411 4.340 0.006 0.000 0.214 142 L C 1.780 178.586 176.870 -0.107 0.000 1.120 142 L CA 0.864 55.627 54.840 -0.127 0.000 0.799 142 L CB -0.030 42.037 42.059 0.013 0.000 0.925 142 L HN 0.726 nan 8.230 nan 0.000 0.446 143 G N -0.903 107.853 108.800 -0.073 0.000 2.154 143 G HA2 0.080 4.043 3.960 0.006 0.000 0.186 143 G HA3 0.080 4.043 3.960 0.006 0.000 0.186 143 G C 0.418 175.316 174.900 -0.002 0.000 1.000 143 G CA -0.274 44.801 45.100 -0.042 0.000 0.664 143 G HN 0.830 nan 8.290 nan 0.000 0.513 144 G N -1.541 107.269 108.800 0.017 0.000 2.392 144 G HA2 0.386 4.350 3.960 0.006 0.000 0.677 144 G HA3 0.386 4.350 3.960 0.006 0.000 0.677 144 G C -1.352 173.582 174.900 0.056 0.000 1.334 144 G CA 0.150 45.271 45.100 0.033 0.000 0.961 144 G HN 0.334 nan 8.290 nan 0.000 0.616 145 P HA -0.031 nan 4.420 nan 0.000 0.216 145 P C 1.216 178.583 177.300 0.111 0.000 1.150 145 P CA 1.689 64.841 63.100 0.088 0.000 0.843 145 P CB 0.084 31.822 31.700 0.064 0.000 0.787 146 D N -0.906 119.544 120.400 0.083 0.000 2.263 146 D HA -0.124 4.519 4.640 0.006 0.000 0.208 146 D C 1.687 178.051 176.300 0.107 0.000 0.971 146 D CA 0.919 54.973 54.000 0.090 0.000 0.867 146 D CB -0.288 40.549 40.800 0.061 0.000 0.929 146 D HN 0.169 nan 8.370 nan 0.000 0.492 147 K N 0.362 120.819 120.400 0.096 0.000 2.217 147 K HA 0.015 4.338 4.320 0.006 0.000 0.202 147 K C 2.156 178.846 176.600 0.148 0.000 1.051 147 K CA 0.194 56.540 56.287 0.098 0.000 0.952 147 K CB -0.421 32.113 32.500 0.057 0.000 0.736 147 K HN 0.140 nan 8.250 nan 0.000 0.453 148 V N 1.428 121.448 119.914 0.176 0.000 2.358 148 V HA -0.188 3.935 4.120 0.006 0.000 0.246 148 V C 2.169 178.435 176.094 0.287 0.000 1.047 148 V CA 2.012 64.454 62.300 0.238 0.000 1.035 148 V CB -0.942 31.048 31.823 0.278 0.000 0.658 148 V HN 0.291 nan 8.190 nan 0.000 0.452 149 T N 0.847 115.605 114.554 0.340 0.000 2.684 149 T HA -0.211 4.143 4.350 0.006 0.000 0.267 149 T C 2.098 176.909 174.700 0.184 0.000 1.036 149 T CA 1.805 64.115 62.100 0.350 0.000 1.148 149 T CB -0.494 68.529 68.868 0.258 0.000 0.863 149 T HN 0.574 nan 8.240 nan 0.000 0.436 150 A N 1.004 123.913 122.820 0.149 0.000 1.933 150 A HA -0.041 4.283 4.320 0.006 0.000 0.218 150 A C 2.017 179.658 177.584 0.095 0.000 1.175 150 A CA 1.408 53.507 52.037 0.104 0.000 0.628 150 A CB -0.944 18.115 19.000 0.099 0.000 0.814 150 A HN 0.488 nan 8.150 nan 0.000 0.444 151 F N 1.108 121.055 119.950 -0.005 0.000 2.102 151 F HA -0.045 4.485 4.527 0.006 0.000 0.298 151 F C 2.488 178.234 175.800 -0.089 0.000 1.105 151 F CA 1.057 59.033 58.000 -0.040 0.000 1.239 151 F CB -0.617 38.357 39.000 -0.044 0.000 0.991 151 F HN 0.246 nan 8.300 nan 0.000 0.474 152 A N 0.759 123.380 122.820 -0.332 0.000 1.908 152 A HA -0.232 4.091 4.320 0.006 0.000 0.218 152 A C 2.341 179.752 177.584 -0.287 0.000 1.181 152 A CA 1.969 53.730 52.037 -0.461 0.000 0.627 152 A CB -0.811 17.896 19.000 -0.488 0.000 0.818 152 A HN 0.482 nan 8.150 nan 0.000 0.445 153 R N 0.112 120.533 120.500 -0.131 0.000 2.120 153 R HA -0.110 4.233 4.340 0.006 0.000 0.234 153 R C 2.530 178.757 176.300 -0.121 0.000 1.123 153 R CA 1.522 57.576 56.100 -0.077 0.000 0.975 153 R CB -0.387 29.909 30.300 -0.007 0.000 0.866 153 R HN 0.730 nan 8.270 nan 0.000 0.446 154 S N 0.664 116.260 115.700 -0.174 0.000 2.447 154 S HA -0.049 4.424 4.470 0.006 0.000 0.233 154 S C 1.691 176.160 174.600 -0.219 0.000 1.006 154 S CA 0.812 58.915 58.200 -0.161 0.000 0.957 154 S CB -0.148 62.982 63.200 -0.117 0.000 0.773 154 S HN 0.274 nan 8.310 nan 0.000 0.507 155 L N 0.803 121.826 121.223 -0.333 0.000 2.611 155 L HA 0.345 4.688 4.340 0.006 0.000 0.229 155 L C 1.770 178.542 176.870 -0.163 0.000 1.137 155 L CA 0.294 54.966 54.840 -0.279 0.000 0.901 155 L CB -0.733 41.089 42.059 -0.394 0.000 1.098 155 L HN 0.587 nan 8.230 nan 0.000 0.456 156 G N 0.311 109.035 108.800 -0.127 0.000 2.143 156 G HA2 -0.271 3.693 3.960 0.006 0.000 0.249 156 G HA3 -0.271 3.693 3.960 0.006 0.000 0.249 156 G C 0.003 174.869 174.900 -0.056 0.000 0.981 156 G CA 0.146 45.201 45.100 -0.074 0.000 0.665 156 G HN 0.394 nan 8.290 nan 0.000 0.528 157 D N 0.495 120.852 120.400 -0.071 0.000 2.380 157 D HA 0.318 4.961 4.640 0.006 0.000 0.230 157 D C 1.022 177.335 176.300 0.022 0.000 1.154 157 D CA -0.362 53.626 54.000 -0.021 0.000 0.859 157 D CB 0.631 41.408 40.800 -0.040 0.000 1.045 157 D HN 0.384 nan 8.370 nan 0.000 0.495 158 E N 1.855 122.075 120.200 0.033 0.000 2.489 158 E HA -0.010 4.344 4.350 0.006 0.000 0.193 158 E C 0.460 177.103 176.600 0.071 0.000 1.057 158 E CA 0.361 56.787 56.400 0.043 0.000 0.866 158 E CB 0.669 30.384 29.700 0.025 0.000 0.916 158 E HN 0.429 nan 8.360 nan 0.000 0.500 159 T N -0.087 114.529 114.554 0.103 0.000 3.071 159 T HA 0.040 4.394 4.350 0.006 0.000 0.239 159 T C 0.330 175.121 174.700 0.151 0.000 0.997 159 T CA -0.379 61.786 62.100 0.109 0.000 1.134 159 T CB -0.108 68.824 68.868 0.106 0.000 0.928 159 T HN 0.124 nan 8.240 nan 0.000 0.453 160 F N 5.164 125.140 119.950 0.043 0.000 2.629 160 F HA 0.161 4.691 4.527 0.005 0.000 0.377 160 F C 0.597 176.425 175.800 0.047 0.000 1.101 160 F CA -0.336 57.697 58.000 0.056 0.000 1.301 160 F CB 0.387 39.420 39.000 0.054 0.000 1.062 160 F HN 0.074 nan 8.300 nan 0.000 0.583 161 R N 5.985 126.204 120.500 -0.469 0.000 2.564 161 R HA 0.674 5.018 4.340 0.006 0.000 0.284 161 R C -2.390 173.582 176.300 -0.546 0.000 1.031 161 R CA -1.232 54.698 56.100 -0.283 0.000 0.904 161 R CB 1.440 31.680 30.300 -0.101 0.000 1.199 161 R HN 0.646 nan 8.270 nan 0.000 0.443 162 L N 2.412 123.502 121.223 -0.221 0.000 2.313 162 L HA 0.418 4.762 4.340 0.006 0.000 0.283 162 L C -0.308 176.556 176.870 -0.010 0.000 1.013 162 L CA 0.119 54.897 54.840 -0.103 0.000 0.816 162 L CB 1.719 43.853 42.059 0.124 0.000 1.236 162 L HN 0.828 nan 8.230 nan 0.000 0.419 163 D N 3.310 123.692 120.400 -0.031 0.000 2.469 163 D HA 0.186 4.830 4.640 0.006 0.000 0.240 163 D C 0.202 176.503 176.300 0.003 0.000 1.087 163 D CA 0.229 54.223 54.000 -0.011 0.000 0.876 163 D CB 1.069 41.851 40.800 -0.030 0.000 1.160 163 D HN 0.429 nan 8.370 nan 0.000 0.497 164 R N 0.515 121.017 120.500 0.002 0.000 2.867 164 R HA 0.384 4.727 4.340 0.006 0.000 0.268 164 R C -0.010 176.304 176.300 0.024 0.000 1.014 164 R CA -0.529 55.578 56.100 0.011 0.000 0.946 164 R CB 1.932 32.234 30.300 0.002 0.000 1.208 164 R HN -0.061 nan 8.270 nan 0.000 0.477 165 T N -1.359 113.211 114.554 0.027 0.000 2.770 165 T HA 0.589 4.942 4.350 0.006 0.000 0.281 165 T C 0.399 175.118 174.700 0.032 0.000 0.981 165 T CA -0.806 61.315 62.100 0.034 0.000 0.955 165 T CB 0.988 69.876 68.868 0.033 0.000 1.060 165 T HN 0.587 nan 8.240 nan 0.000 0.531 166 A N 1.675 124.518 122.820 0.038 0.000 2.316 166 A HA 0.585 4.908 4.320 0.006 0.000 0.284 166 A C -1.391 176.216 177.584 0.039 0.000 1.115 166 A CA -1.779 50.282 52.037 0.039 0.000 0.812 166 A CB 0.246 19.277 19.000 0.050 0.000 1.064 166 A HN 0.781 nan 8.150 nan 0.000 0.489 167 P HA 0.004 nan 4.420 nan 0.000 0.261 167 P C 1.100 178.413 177.300 0.023 0.000 1.268 167 P CA 0.960 64.080 63.100 0.033 0.000 0.833 167 P CB -0.002 31.721 31.700 0.039 0.000 1.231 168 T N -0.954 113.612 114.554 0.020 0.000 2.962 168 T HA -0.141 4.213 4.350 0.006 0.000 0.270 168 T C 1.725 176.430 174.700 0.008 0.000 1.088 168 T CA 0.946 63.055 62.100 0.015 0.000 1.127 168 T CB -1.326 67.550 68.868 0.013 0.000 0.883 168 T HN 0.094 nan 8.240 nan 0.000 0.493 169 L N -0.061 121.166 121.223 0.007 0.000 2.549 169 L HA 0.249 4.592 4.340 0.006 0.000 0.230 169 L C 1.327 178.190 176.870 -0.012 0.000 1.162 169 L CA 1.168 56.005 54.840 -0.006 0.000 0.834 169 L CB -0.992 41.066 42.059 -0.001 0.000 0.947 169 L HN 0.128 nan 8.230 nan 0.000 0.452 170 N N -0.091 118.608 118.700 -0.001 0.000 2.235 170 N HA 0.011 4.755 4.740 0.006 0.000 0.209 170 N C 1.351 176.871 175.510 0.017 0.000 1.122 170 N CA 0.874 53.923 53.050 -0.002 0.000 0.845 170 N CB 0.142 38.626 38.487 -0.004 0.000 1.004 170 N HN 0.639 nan 8.380 nan 0.000 0.499 171 T N -1.245 113.324 114.554 0.024 0.000 2.833 171 T HA -0.049 4.304 4.350 0.006 0.000 0.269 171 T C 1.300 176.066 174.700 0.110 0.000 1.054 171 T CA 0.968 63.105 62.100 0.062 0.000 1.135 171 T CB -0.225 68.673 68.868 0.050 0.000 0.869 171 T HN 0.236 nan 8.240 nan 0.000 0.466 172 A N 0.747 123.586 122.820 0.033 0.000 2.791 172 A HA -0.122 4.202 4.320 0.006 0.000 0.292 172 A C 0.314 177.833 177.584 -0.108 0.000 1.487 172 A CA 0.604 52.639 52.037 -0.002 0.000 0.760 172 A CB -2.756 16.273 19.000 0.047 0.000 1.031 172 A HN 0.742 nan 8.150 nan 0.000 0.503 173 I N 0.453 120.911 120.570 -0.187 0.000 2.556 173 I HA 0.212 4.385 4.170 0.006 0.000 0.284 173 I C -1.733 174.086 176.117 -0.496 0.000 1.114 173 I CA -1.850 59.158 61.300 -0.487 0.000 1.418 173 I CB 0.570 38.439 38.000 -0.219 0.000 1.394 173 I HN 0.120 nan 8.210 nan 0.000 0.552 174 P HA 0.024 nan 4.420 nan 0.000 0.263 174 P C 0.805 177.937 177.300 -0.281 0.000 1.195 174 P CA 0.701 63.549 63.100 -0.420 0.000 0.762 174 P CB 0.575 32.034 31.700 -0.402 0.000 0.799 175 G N 2.166 110.828 108.800 -0.230 0.000 2.205 175 G HA2 -0.243 3.720 3.960 0.006 0.000 0.261 175 G HA3 -0.243 3.720 3.960 0.006 0.000 0.261 175 G C 0.221 175.035 174.900 -0.144 0.000 0.980 175 G CA 0.030 45.027 45.100 -0.172 0.000 0.632 175 G HN 0.633 nan 8.290 nan 0.000 0.533 176 D N 1.265 121.572 120.400 -0.154 0.000 2.348 176 D HA 0.377 5.020 4.640 0.006 0.000 0.253 176 D C -0.138 176.099 176.300 -0.106 0.000 1.161 176 D CA -1.451 52.479 54.000 -0.117 0.000 0.876 176 D CB 1.417 42.148 40.800 -0.116 0.000 1.160 176 D HN 0.211 nan 8.370 nan 0.000 0.459 177 P HA 0.014 nan 4.420 nan 0.000 0.240 177 P C 0.101 177.353 177.300 -0.080 0.000 1.190 177 P CA 0.070 63.123 63.100 -0.078 0.000 0.781 177 P CB 0.458 32.122 31.700 -0.061 0.000 0.931 178 R N 1.804 122.258 120.500 -0.076 0.000 2.570 178 R HA 0.032 4.375 4.340 0.006 0.000 0.277 178 R C 0.240 176.478 176.300 -0.102 0.000 1.039 178 R CA 0.207 56.260 56.100 -0.077 0.000 1.065 178 R CB -0.356 29.909 30.300 -0.058 0.000 0.964 178 R HN 0.124 nan 8.270 nan 0.000 0.428 179 D N 0.329 120.646 120.400 -0.138 0.000 2.723 179 D HA -0.152 4.491 4.640 0.006 0.000 0.236 179 D C -0.206 175.977 176.300 -0.196 0.000 1.138 179 D CA 1.690 55.579 54.000 -0.184 0.000 0.676 179 D CB -1.104 39.628 40.800 -0.114 0.000 1.069 179 D HN 0.739 nan 8.370 nan 0.000 0.430 180 T N -3.733 110.704 114.554 -0.196 0.000 2.942 180 T HA 0.750 5.103 4.350 0.006 0.000 0.289 180 T C 0.071 174.707 174.700 -0.108 0.000 1.044 180 T CA -0.437 61.591 62.100 -0.121 0.000 1.023 180 T CB 3.534 72.362 68.868 -0.067 0.000 1.123 180 T HN 0.053 nan 8.240 nan 0.000 0.512 181 T N -0.064 114.522 114.554 0.053 0.000 2.671 181 T HA 0.698 5.052 4.350 0.006 0.000 0.300 181 T C -0.940 173.923 174.700 0.272 0.000 1.238 181 T CA -0.223 61.969 62.100 0.153 0.000 1.020 181 T CB 1.327 70.332 68.868 0.228 0.000 1.503 181 T HN 1.220 nan 8.240 nan 0.000 0.497 182 T N 0.171 114.873 114.554 0.247 0.000 2.945 182 T HA 0.586 4.939 4.350 0.006 0.000 0.286 182 T C -2.137 172.678 174.700 0.191 0.000 1.025 182 T CA -1.747 60.517 62.100 0.272 0.000 1.039 182 T CB 1.319 70.289 68.868 0.171 0.000 1.068 182 T HN 0.269 nan 8.240 nan 0.000 0.497 183 P HA -0.056 nan 4.420 nan 0.000 0.215 183 P C 1.667 178.919 177.300 -0.079 0.000 1.153 183 P CA 0.328 63.339 63.100 -0.148 0.000 0.853 183 P CB -0.009 31.593 31.700 -0.164 0.000 0.788 184 L N -0.233 120.990 121.223 -0.001 0.000 2.017 184 L HA -0.083 4.260 4.340 0.006 0.000 0.208 184 L C 2.253 179.127 176.870 0.007 0.000 1.073 184 L CA 2.101 56.940 54.840 -0.001 0.000 0.745 184 L CB -1.602 40.467 42.059 0.017 0.000 0.894 184 L HN -0.120 nan 8.230 nan 0.000 0.432 185 A N -0.922 121.923 122.820 0.041 0.000 1.908 185 A HA -0.275 4.049 4.320 0.006 0.000 0.218 185 A C 2.321 179.936 177.584 0.051 0.000 1.181 185 A CA 2.334 54.403 52.037 0.055 0.000 0.627 185 A CB -0.702 18.356 19.000 0.096 0.000 0.818 185 A HN 0.530 nan 8.150 nan 0.000 0.445 186 M N -0.166 119.468 119.600 0.058 0.000 2.254 186 M HA 0.092 4.575 4.480 0.006 0.000 0.265 186 M C 2.118 178.409 176.300 -0.016 0.000 1.066 186 M CA 1.373 56.705 55.300 0.054 0.000 1.123 186 M CB -0.590 32.052 32.600 0.070 0.000 1.388 186 M HN 0.383 nan 8.290 nan 0.000 0.425 187 A N -0.550 122.235 122.820 -0.058 0.000 1.873 187 A HA -0.213 4.110 4.320 0.006 0.000 0.215 187 A C 2.049 179.602 177.584 -0.052 0.000 1.186 187 A CA 1.778 53.773 52.037 -0.070 0.000 0.616 187 A CB -0.737 18.213 19.000 -0.083 0.000 0.823 187 A HN 0.649 nan 8.150 nan 0.000 0.442 188 Q N -0.888 118.890 119.800 -0.036 0.000 2.061 188 Q HA -0.139 4.204 4.340 0.006 0.000 0.204 188 Q C 2.184 178.162 176.000 -0.037 0.000 0.984 188 Q CA 2.070 57.852 55.803 -0.036 0.000 0.846 188 Q CB -0.435 28.288 28.738 -0.024 0.000 0.902 188 Q HN 0.658 nan 8.270 nan 0.000 0.421 189 T N 1.252 115.790 114.554 -0.027 0.000 2.821 189 T HA -0.104 4.249 4.350 0.006 0.000 0.267 189 T C 1.725 176.410 174.700 -0.025 0.000 1.046 189 T CA 0.745 62.822 62.100 -0.038 0.000 1.139 189 T CB -0.190 68.652 68.868 -0.044 0.000 0.871 189 T HN 0.098 nan 8.240 nan 0.000 0.454 190 L N 1.532 122.747 121.223 -0.013 0.000 2.046 190 L HA 0.010 4.353 4.340 0.006 0.000 0.208 190 L C 2.357 179.209 176.870 -0.030 0.000 1.077 190 L CA 1.758 56.594 54.840 -0.007 0.000 0.747 190 L CB -0.501 41.552 42.059 -0.010 0.000 0.896 190 L HN -0.024 nan 8.230 nan 0.000 0.432 191 K N -0.150 120.217 120.400 -0.054 0.000 2.009 191 K HA -0.207 4.116 4.320 0.006 0.000 0.210 191 K C 1.925 178.497 176.600 -0.046 0.000 1.049 191 K CA 1.753 57.997 56.287 -0.071 0.000 0.929 191 K CB -0.399 32.053 32.500 -0.081 0.000 0.714 191 K HN 0.421 nan 8.250 nan 0.000 0.440 192 N N 1.222 119.899 118.700 -0.039 0.000 2.104 192 N HA -0.153 4.590 4.740 0.006 0.000 0.190 192 N C 2.040 177.545 175.510 -0.008 0.000 1.024 192 N CA 1.049 54.081 53.050 -0.030 0.000 0.853 192 N CB -0.341 38.119 38.487 -0.045 0.000 1.008 192 N HN 0.204 nan 8.380 nan 0.000 0.424 193 L N 0.315 121.542 121.223 0.006 0.000 2.056 193 L HA -0.139 4.204 4.340 0.006 0.000 0.207 193 L C 2.349 179.250 176.870 0.052 0.000 1.078 193 L CA 1.635 56.503 54.840 0.046 0.000 0.749 193 L CB -0.587 41.515 42.059 0.072 0.000 0.901 193 L HN 0.358 nan 8.230 nan 0.000 0.433 194 T N -4.117 110.460 114.554 0.038 0.000 3.040 194 T HA 0.125 4.478 4.350 0.006 0.000 0.252 194 T C 1.457 176.195 174.700 0.064 0.000 1.064 194 T CA 0.240 62.379 62.100 0.065 0.000 1.110 194 T CB 0.157 69.062 68.868 0.062 0.000 0.921 194 T HN 0.199 nan 8.240 nan 0.000 0.480 195 L N -0.129 121.102 121.223 0.014 0.000 3.039 195 L HA 0.545 4.889 4.340 0.006 0.000 0.269 195 L C 1.359 178.227 176.870 -0.003 0.000 1.169 195 L CA -0.213 54.631 54.840 0.007 0.000 0.986 195 L CB 0.755 42.781 42.059 -0.055 0.000 1.377 195 L HN 0.446 nan 8.230 nan 0.000 0.575 196 G N -0.381 108.415 108.800 -0.006 0.000 3.252 196 G HA2 0.244 4.207 3.960 0.006 0.000 0.181 196 G HA3 0.244 4.207 3.960 0.006 0.000 0.181 196 G C 0.182 175.079 174.900 -0.005 0.000 1.187 196 G CA -0.297 44.796 45.100 -0.012 0.000 0.886 196 G HN -0.105 nan 8.290 nan 0.000 0.615 197 K N 0.133 120.526 120.400 -0.012 0.000 2.432 197 K HA 0.190 4.513 4.320 0.006 0.000 0.196 197 K C 2.317 178.916 176.600 -0.002 0.000 1.038 197 K CA 0.717 56.998 56.287 -0.009 0.000 0.986 197 K CB 0.238 32.727 32.500 -0.018 0.000 0.782 197 K HN 0.303 nan 8.250 nan 0.000 0.485 198 A N 1.297 124.118 122.820 0.002 0.000 1.898 198 A HA -0.004 4.319 4.320 0.006 0.000 0.216 198 A C 0.984 178.607 177.584 0.065 0.000 1.181 198 A CA 0.950 52.996 52.037 0.015 0.000 0.620 198 A CB -0.081 18.928 19.000 0.016 0.000 0.819 198 A HN 0.138 nan 8.150 nan 0.000 0.442 199 L N -1.426 119.834 121.223 0.061 0.000 2.354 199 L HA 0.645 4.989 4.340 0.006 0.000 0.269 199 L C 0.444 177.331 176.870 0.029 0.000 1.005 199 L CA -0.979 53.899 54.840 0.064 0.000 0.819 199 L CB 1.845 43.943 42.059 0.064 0.000 1.311 199 L HN 0.236 nan 8.230 nan 0.000 0.423 200 A N 0.870 123.702 122.820 0.020 0.000 2.429 200 A HA 0.077 4.400 4.320 0.006 0.000 0.242 200 A C 1.056 178.634 177.584 -0.010 0.000 1.088 200 A CA 0.038 52.076 52.037 0.002 0.000 0.784 200 A CB 0.356 19.355 19.000 -0.002 0.000 1.038 200 A HN 0.869 nan 8.150 nan 0.000 0.501 201 E N 0.437 120.627 120.200 -0.016 0.000 2.058 201 E HA -0.149 4.204 4.350 0.006 0.000 0.194 201 E C 1.845 178.420 176.600 -0.043 0.000 0.997 201 E CA 2.604 58.989 56.400 -0.024 0.000 0.801 201 E CB -0.644 29.042 29.700 -0.023 0.000 0.746 201 E HN 0.722 nan 8.360 nan 0.000 0.450 202 T N 0.415 114.939 114.554 -0.051 0.000 2.759 202 T HA -0.166 4.187 4.350 0.006 0.000 0.269 202 T C 1.703 176.341 174.700 -0.103 0.000 1.042 202 T CA 1.589 63.644 62.100 -0.076 0.000 1.140 202 T CB -0.234 68.591 68.868 -0.072 0.000 0.864 202 T HN 0.186 nan 8.240 nan 0.000 0.455 203 Q N 0.514 120.265 119.800 -0.082 0.000 2.083 203 Q HA 0.097 4.440 4.340 0.006 0.000 0.198 203 Q C 2.368 178.314 176.000 -0.090 0.000 0.969 203 Q CA 1.021 56.767 55.803 -0.096 0.000 0.838 203 Q CB -0.251 28.458 28.738 -0.048 0.000 0.900 203 Q HN 0.365 nan 8.270 nan 0.000 0.436 204 R N 0.200 120.674 120.500 -0.043 0.000 2.083 204 R HA -0.166 4.177 4.340 0.006 0.000 0.237 204 R C 2.014 178.286 176.300 -0.046 0.000 1.137 204 R CA 1.535 57.625 56.100 -0.017 0.000 0.951 204 R CB -0.378 29.925 30.300 0.005 0.000 0.851 204 R HN 0.300 nan 8.270 nan 0.000 0.434 205 A N 0.580 123.356 122.820 -0.074 0.000 1.940 205 A HA -0.252 4.072 4.320 0.006 0.000 0.219 205 A C 2.065 179.540 177.584 -0.181 0.000 1.176 205 A CA 1.708 53.686 52.037 -0.098 0.000 0.631 205 A CB -0.580 18.362 19.000 -0.098 0.000 0.814 205 A HN 0.478 nan 8.150 nan 0.000 0.446 206 Q N -0.589 119.044 119.800 -0.279 0.000 2.084 206 Q HA -0.126 4.217 4.340 0.006 0.000 0.202 206 Q C 1.852 177.481 176.000 -0.619 0.000 0.978 206 Q CA 1.765 57.237 55.803 -0.552 0.000 0.844 206 Q CB -0.538 27.790 28.738 -0.683 0.000 0.898 206 Q HN 0.509 nan 8.270 nan 0.000 0.426 207 L N -0.583 120.460 121.223 -0.301 0.000 2.046 207 L HA -0.116 4.228 4.340 0.006 0.000 0.208 207 L C 2.112 179.031 176.870 0.081 0.000 1.077 207 L CA 1.581 56.416 54.840 -0.007 0.000 0.747 207 L CB -0.749 41.362 42.059 0.087 0.000 0.896 207 L HN 0.166 nan 8.230 nan 0.000 0.432 208 V N -0.741 119.196 119.914 0.037 0.000 2.343 208 V HA -0.303 3.821 4.120 0.006 0.000 0.247 208 V C 2.482 178.606 176.094 0.051 0.000 1.051 208 V CA 2.192 64.556 62.300 0.106 0.000 1.036 208 V CB -0.996 30.897 31.823 0.117 0.000 0.654 208 V HN 0.554 nan 8.190 nan 0.000 0.451 209 T N -1.169 113.351 114.554 -0.056 0.000 2.684 209 T HA -0.233 4.121 4.350 0.006 0.000 0.267 209 T C 1.571 176.331 174.700 0.100 0.000 1.036 209 T CA 1.802 63.870 62.100 -0.053 0.000 1.148 209 T CB -0.337 68.436 68.868 -0.158 0.000 0.863 209 T HN 0.503 nan 8.240 nan 0.000 0.436 210 W N 1.343 122.656 121.300 0.023 0.000 2.333 210 W HA 0.049 4.712 4.660 0.005 0.000 0.316 210 W C 2.182 178.721 176.519 0.033 0.000 1.215 210 W CA 0.314 57.675 57.345 0.027 0.000 1.278 210 W CB -1.438 28.043 29.460 0.034 0.000 1.154 210 W HN 0.281 nan 8.180 nan 0.000 0.486 211 L N 0.140 121.540 121.223 0.296 0.000 2.046 211 L HA -0.219 4.124 4.340 0.006 0.000 0.208 211 L C 2.414 179.383 176.870 0.166 0.000 1.077 211 L CA 1.441 56.406 54.840 0.209 0.000 0.747 211 L CB -0.853 41.336 42.059 0.217 0.000 0.896 211 L HN -0.075 nan 8.230 nan 0.000 0.432 212 K N -0.106 120.383 120.400 0.149 0.000 2.147 212 K HA -0.098 4.225 4.320 0.006 0.000 0.205 212 K C 1.775 178.417 176.600 0.070 0.000 1.049 212 K CA 1.203 57.548 56.287 0.096 0.000 0.936 212 K CB -0.318 32.182 32.500 -0.000 0.000 0.722 212 K HN 0.385 nan 8.250 nan 0.000 0.446 213 G N 1.084 109.933 108.800 0.080 0.000 3.233 213 G HA2 -0.099 3.864 3.960 0.006 0.000 0.227 213 G HA3 -0.099 3.864 3.960 0.006 0.000 0.227 213 G C 0.094 174.993 174.900 -0.002 0.000 1.175 213 G CA -0.420 44.711 45.100 0.051 0.000 0.781 213 G HN 0.163 nan 8.290 nan 0.000 0.542 214 N N 0.960 119.665 118.700 0.009 0.000 2.356 214 N HA 0.021 4.764 4.740 0.006 0.000 0.252 214 N C 1.686 177.137 175.510 -0.097 0.000 1.241 214 N CA 1.034 54.053 53.050 -0.052 0.000 0.861 214 N CB 1.052 39.543 38.487 0.006 0.000 1.075 214 N HN 0.064 nan 8.380 nan 0.000 0.461 215 T N -1.911 112.519 114.554 -0.206 0.000 3.022 215 T HA -0.001 4.353 4.350 0.006 0.000 0.250 215 T C 1.289 175.945 174.700 -0.074 0.000 1.060 215 T CA 0.744 62.741 62.100 -0.172 0.000 1.013 215 T CB -0.445 68.230 68.868 -0.322 0.000 0.982 215 T HN 0.552 nan 8.240 nan 0.000 0.508 216 T N -2.008 112.515 114.554 -0.053 0.000 3.086 216 T HA 0.374 4.728 4.350 0.006 0.000 0.250 216 T C 1.707 176.414 174.700 0.012 0.000 1.074 216 T CA 0.329 62.428 62.100 -0.001 0.000 0.988 216 T CB -0.008 68.867 68.868 0.010 0.000 0.988 216 T HN 0.373 nan 8.240 nan 0.000 0.530 217 G N 0.429 109.237 108.800 0.014 0.000 3.393 217 G HA2 0.255 4.219 3.960 0.006 0.000 0.255 217 G HA3 0.255 4.219 3.960 0.006 0.000 0.255 217 G C 1.249 176.166 174.900 0.029 0.000 1.097 217 G CA 0.055 45.172 45.100 0.027 0.000 0.780 217 G HN 0.451 nan 8.290 nan 0.000 0.540 218 S N 1.106 116.820 115.700 0.024 0.000 2.383 218 S HA -0.094 4.380 4.470 0.006 0.000 0.229 218 S C 2.423 177.033 174.600 0.018 0.000 1.030 218 S CA 1.243 59.456 58.200 0.023 0.000 1.002 218 S CB -0.029 63.184 63.200 0.021 0.000 0.829 218 S HN 0.523 nan 8.310 nan 0.000 0.467 219 A N 0.495 123.324 122.820 0.015 0.000 2.275 219 A HA 0.426 4.749 4.320 0.006 0.000 0.212 219 A C 1.499 179.086 177.584 0.005 0.000 1.201 219 A CA -0.043 51.998 52.037 0.007 0.000 0.843 219 A CB 0.021 19.025 19.000 0.007 0.000 0.873 219 A HN 0.342 nan 8.150 nan 0.000 0.492 220 S N -0.678 115.031 115.700 0.014 0.000 3.997 220 S HA 0.327 4.801 4.470 0.006 0.000 0.204 220 S C 1.495 176.104 174.600 0.015 0.000 1.001 220 S CA -0.079 58.131 58.200 0.015 0.000 1.662 220 S CB -0.405 62.812 63.200 0.030 0.000 0.765 220 S HN 0.307 nan 8.310 nan 0.000 0.681 221 I N 1.731 122.318 120.570 0.028 0.000 2.194 221 I HA -0.266 3.907 4.170 0.006 0.000 0.246 221 I C 2.652 178.794 176.117 0.042 0.000 1.093 221 I CA 1.455 62.775 61.300 0.034 0.000 1.355 221 I CB -0.365 37.663 38.000 0.047 0.000 1.046 221 I HN 0.356 nan 8.210 nan 0.000 0.413 222 R N 0.540 121.071 120.500 0.051 0.000 2.117 222 R HA -0.182 4.161 4.340 0.006 0.000 0.243 222 R C 2.310 178.622 176.300 0.019 0.000 1.143 222 R CA 1.536 57.669 56.100 0.056 0.000 0.968 222 R CB -0.497 29.839 30.300 0.060 0.000 0.863 222 R HN 0.408 nan 8.270 nan 0.000 0.444 223 A N 0.247 123.070 122.820 0.005 0.000 2.121 223 A HA -0.008 4.315 4.320 0.006 0.000 0.218 223 A C 1.997 179.559 177.584 -0.036 0.000 1.154 223 A CA 1.366 53.394 52.037 -0.016 0.000 0.679 223 A CB -0.341 18.651 19.000 -0.014 0.000 0.795 223 A HN 0.451 nan 8.150 nan 0.000 0.458 224 G N -1.045 107.736 108.800 -0.032 0.000 3.042 224 G HA2 0.431 4.394 3.960 0.006 0.000 0.212 224 G HA3 0.431 4.394 3.960 0.006 0.000 0.212 224 G C 0.299 175.148 174.900 -0.085 0.000 1.166 224 G CA -0.126 44.944 45.100 -0.049 0.000 0.767 224 G HN 0.355 nan 8.290 nan 0.000 0.546 225 L N -0.167 120.989 121.223 -0.110 0.000 2.319 225 L HA 0.441 4.784 4.340 0.006 0.000 0.267 225 L C -2.315 174.338 176.870 -0.363 0.000 1.011 225 L CA -2.420 52.267 54.840 -0.256 0.000 0.818 225 L CB 1.928 43.944 42.059 -0.071 0.000 1.316 225 L HN -0.221 nan 8.230 nan 0.000 0.432 226 P HA 0.015 nan 4.420 nan 0.000 0.263 226 P C -0.121 177.004 177.300 -0.292 0.000 1.175 226 P CA 0.148 62.898 63.100 -0.582 0.000 0.761 226 P CB 0.486 31.568 31.700 -1.030 0.000 0.794 227 K N 1.062 121.377 120.400 -0.142 0.000 2.209 227 K HA -0.099 4.225 4.320 0.006 0.000 0.204 227 K C 1.551 178.169 176.600 0.031 0.000 1.048 227 K CA 1.730 57.994 56.287 -0.038 0.000 0.940 227 K CB -0.160 32.324 32.500 -0.026 0.000 0.729 227 K HN 0.524 nan 8.250 nan 0.000 0.451 228 S N -0.766 114.965 115.700 0.051 0.000 2.556 228 S HA 0.046 4.519 4.470 0.006 0.000 0.216 228 S C -0.025 174.749 174.600 0.291 0.000 0.970 228 S CA -0.724 57.557 58.200 0.137 0.000 0.912 228 S CB -0.074 63.199 63.200 0.121 0.000 0.790 228 S HN 0.148 nan 8.310 nan 0.000 0.504 229 W N 2.406 123.744 121.300 0.064 0.000 2.216 229 W HA 0.428 5.089 4.660 0.003 0.000 0.326 229 W C 0.044 176.628 176.519 0.108 0.000 1.319 229 W CA -1.734 55.667 57.345 0.094 0.000 1.213 229 W CB 0.241 29.760 29.460 0.099 0.000 1.171 229 W HN -0.124 nan 8.180 nan 0.000 0.557 230 V N 4.976 125.079 119.914 0.316 0.000 2.530 230 V HA 0.339 4.462 4.120 0.006 0.000 0.282 230 V C 0.091 176.428 176.094 0.405 0.000 1.048 230 V CA -0.599 61.843 62.300 0.237 0.000 0.997 230 V CB 0.811 32.663 31.823 0.048 0.000 0.987 230 V HN 0.239 nan 8.190 nan 0.000 0.477 231 V N 3.362 123.478 119.914 0.336 0.000 2.760 231 V HA 0.792 4.915 4.120 0.006 0.000 0.309 231 V C 0.337 176.632 176.094 0.336 0.000 1.077 231 V CA -0.437 62.083 62.300 0.367 0.000 0.910 231 V CB 2.165 34.136 31.823 0.246 0.000 1.008 231 V HN 0.958 nan 8.190 nan 0.000 0.424 232 G N 2.584 111.631 108.800 0.413 0.000 2.470 232 G HA2 0.765 4.728 3.960 0.006 0.000 0.320 232 G HA3 0.765 4.728 3.960 0.006 0.000 0.320 232 G C -1.417 173.594 174.900 0.184 0.000 1.245 232 G CA -0.268 45.007 45.100 0.292 0.000 0.935 232 G HN 0.787 nan 8.290 nan 0.000 0.476 233 D N 0.209 120.691 120.400 0.138 0.000 2.599 233 D HA 0.537 5.180 4.640 0.006 0.000 0.252 233 D C -1.387 174.969 176.300 0.094 0.000 1.232 233 D CA -0.872 53.190 54.000 0.103 0.000 0.819 233 D CB 2.583 43.435 40.800 0.087 0.000 1.401 233 D HN 0.305 nan 8.370 nan 0.000 0.429 234 K N 0.556 121.010 120.400 0.090 0.000 2.541 234 K HA 0.416 4.739 4.320 0.006 0.000 0.250 234 K C -0.705 175.948 176.600 0.089 0.000 0.950 234 K CA -0.334 56.005 56.287 0.086 0.000 0.805 234 K CB 1.536 34.097 32.500 0.101 0.000 1.166 234 K HN 0.588 nan 8.250 nan 0.000 0.430 235 T N -0.085 114.510 114.554 0.068 0.000 2.847 235 T HA 0.823 5.176 4.350 0.006 0.000 0.279 235 T C 0.335 175.070 174.700 0.057 0.000 0.984 235 T CA -0.599 61.539 62.100 0.064 0.000 0.988 235 T CB 1.496 70.386 68.868 0.037 0.000 1.040 235 T HN 0.605 nan 8.240 nan 0.000 0.528 236 G N -0.604 108.225 108.800 0.048 0.000 2.759 236 G HA2 0.513 4.476 3.960 0.006 0.000 0.297 236 G HA3 0.513 4.476 3.960 0.006 0.000 0.297 236 G C -1.351 173.550 174.900 0.002 0.000 1.434 236 G CA -0.718 44.390 45.100 0.014 0.000 0.980 236 G HN 0.881 nan 8.290 nan 0.000 0.531 237 S N 0.170 115.855 115.700 -0.023 0.000 2.594 237 S HA 0.887 5.361 4.470 0.006 0.000 0.296 237 S C 0.153 174.738 174.600 -0.026 0.000 1.124 237 S CA 0.248 58.437 58.200 -0.019 0.000 1.011 237 S CB 1.329 64.502 63.200 -0.045 0.000 1.016 237 S HN 1.694 nan 8.310 nan 0.000 0.485 241 Y N 0.485 120.766 120.300 -0.033 0.000 3.825 241 Y HA -0.125 4.428 4.550 0.005 0.000 0.221 241 Y C 1.278 177.147 175.900 -0.051 0.000 1.195 241 Y CA 1.405 59.477 58.100 -0.047 0.000 1.699 241 Y CB -1.755 36.666 38.460 -0.065 0.000 1.531 241 Y HN 0.794 nan 8.280 nan 0.000 0.640 242 G N -0.067 108.746 108.800 0.021 0.000 2.321 242 G HA2 -0.325 3.639 3.960 0.006 0.000 0.287 242 G HA3 -0.325 3.639 3.960 0.006 0.000 0.287 242 G C 0.183 175.128 174.900 0.075 0.000 1.018 242 G CA 0.561 45.690 45.100 0.049 0.000 0.855 242 G HN 0.558 nan 8.290 nan 0.000 0.507 243 T N 1.362 115.954 114.554 0.064 0.000 2.779 243 T HA 0.501 4.854 4.350 0.006 0.000 0.296 243 T C 0.380 175.129 174.700 0.081 0.000 0.938 243 T CA 0.811 62.945 62.100 0.057 0.000 1.119 243 T CB 1.038 69.927 68.868 0.035 0.000 0.891 243 T HN 0.304 nan 8.240 nan 0.000 0.526 244 T N 5.342 119.986 114.554 0.150 0.000 2.965 244 T HA 0.457 4.811 4.350 0.006 0.000 0.306 244 T C -0.478 174.326 174.700 0.173 0.000 0.991 244 T CA -0.960 61.239 62.100 0.164 0.000 1.001 244 T CB 0.745 69.752 68.868 0.232 0.000 0.984 244 T HN 0.396 nan 8.240 nan 0.000 0.446 245 N N 2.006 120.780 118.700 0.123 0.000 2.321 245 N HA 0.740 5.483 4.740 0.006 0.000 0.290 245 N C -1.537 174.079 175.510 0.178 0.000 1.212 245 N CA -0.669 52.498 53.050 0.195 0.000 0.767 245 N CB 2.375 40.921 38.487 0.099 0.000 1.494 245 N HN 0.595 nan 8.380 nan 0.000 0.479 246 D N 0.280 120.806 120.400 0.210 0.000 2.886 246 D HA 0.451 5.094 4.640 0.006 0.000 0.216 246 D C -1.241 175.116 176.300 0.094 0.000 1.256 246 D CA -0.490 53.588 54.000 0.130 0.000 0.844 246 D CB 1.447 42.294 40.800 0.080 0.000 1.669 246 D HN 0.485 nan 8.370 nan 0.000 0.513 247 I N -0.127 120.493 120.570 0.083 0.000 2.498 247 I HA 0.978 5.151 4.170 0.006 0.000 0.290 247 I C -1.217 174.920 176.117 0.033 0.000 1.032 247 I CA -0.786 60.529 61.300 0.025 0.000 1.073 247 I CB 1.934 39.958 38.000 0.041 0.000 1.251 247 I HN 0.414 nan 8.210 nan 0.000 0.426 248 A N 5.055 127.875 122.820 -0.001 0.000 2.539 248 A HA 0.758 5.081 4.320 0.006 0.000 0.296 248 A C -1.558 175.988 177.584 -0.063 0.000 1.073 248 A CA -0.710 51.331 52.037 0.007 0.000 0.700 248 A CB 2.127 21.146 19.000 0.031 0.000 1.296 248 A HN 0.859 nan 8.150 nan 0.000 0.405 249 V N 2.814 122.673 119.914 -0.092 0.000 2.459 249 V HA 0.755 4.878 4.120 0.006 0.000 0.295 249 V C -1.027 174.852 176.094 -0.359 0.000 1.029 249 V CA -0.582 61.514 62.300 -0.340 0.000 0.874 249 V CB 0.975 32.515 31.823 -0.473 0.000 0.985 249 V HN 0.665 nan 8.190 nan 0.000 0.438 250 I N 6.762 127.058 120.570 -0.456 0.000 2.466 250 I HA 0.433 4.607 4.170 0.006 0.000 0.289 250 I C -0.857 175.030 176.117 -0.382 0.000 1.026 250 I CA -0.381 60.804 61.300 -0.192 0.000 1.078 250 I CB 1.983 39.949 38.000 -0.057 0.000 1.249 250 I HN 0.550 nan 8.210 nan 0.000 0.429 251 W N 7.280 128.477 121.300 -0.173 0.000 2.347 251 W HA 0.343 5.007 4.660 0.007 0.000 0.321 251 W C -2.514 173.720 176.519 -0.474 0.000 0.971 251 W CA -1.572 55.622 57.345 -0.251 0.000 1.508 251 W CB 1.242 30.621 29.460 -0.136 0.000 1.299 251 W HN 0.172 nan 8.180 nan 0.000 0.399 255 N N -0.575 118.146 118.700 0.036 0.000 2.305 255 N HA 0.286 5.029 4.740 0.006 0.000 0.248 255 N C -1.007 174.311 175.510 -0.320 0.000 1.290 255 N CA -0.130 52.871 53.050 -0.081 0.000 0.873 255 N CB 0.893 39.343 38.487 -0.062 0.000 1.261 255 N HN 0.033 nan 8.380 nan 0.000 0.504 256 H N -0.358 118.652 119.070 -0.100 0.000 2.980 256 H HA 0.637 5.196 4.556 0.005 0.000 0.367 256 H C -0.650 174.577 175.328 -0.169 0.000 1.206 256 H CA -0.899 55.072 56.048 -0.128 0.000 1.126 256 H CB 1.284 30.955 29.762 -0.150 0.000 1.838 256 H HN 0.068 nan 8.280 nan 0.000 0.552 257 A N 2.040 124.833 122.820 -0.045 0.000 2.448 257 A HA 0.336 4.659 4.320 0.006 0.000 0.239 257 A C -2.251 175.195 177.584 -0.230 0.000 1.080 257 A CA -0.969 50.997 52.037 -0.118 0.000 0.779 257 A CB -0.468 18.463 19.000 -0.115 0.000 1.026 257 A HN 0.466 nan 8.150 nan 0.000 0.499 258 P HA 0.288 nan 4.420 nan 0.000 0.269 258 P C -0.937 176.107 177.300 -0.427 0.000 1.215 258 P CA 0.248 63.066 63.100 -0.470 0.000 0.780 258 P CB 0.342 31.652 31.700 -0.650 0.000 0.898 259 L N 1.285 122.239 121.223 -0.449 0.000 2.346 259 L HA 0.555 4.898 4.340 0.006 0.000 0.274 259 L C -0.469 176.216 176.870 -0.308 0.000 1.007 259 L CA -1.111 53.516 54.840 -0.355 0.000 0.818 259 L CB 1.901 43.776 42.059 -0.307 0.000 1.284 259 L HN 0.024 nan 8.230 nan 0.000 0.424 260 V N 3.737 123.513 119.914 -0.231 0.000 2.417 260 V HA 0.496 4.620 4.120 0.006 0.000 0.291 260 V C -0.605 175.415 176.094 -0.123 0.000 1.024 260 V CA -0.515 61.674 62.300 -0.185 0.000 0.861 260 V CB 2.021 33.743 31.823 -0.167 0.000 0.985 260 V HN 0.449 nan 8.190 nan 0.000 0.436 261 L N 6.372 127.535 121.223 -0.099 0.000 2.409 261 L HA 0.738 5.081 4.340 0.006 0.000 0.272 261 L C -0.837 175.975 176.870 -0.097 0.000 0.980 261 L CA -0.154 54.643 54.840 -0.073 0.000 0.826 261 L CB 2.096 44.138 42.059 -0.029 0.000 1.268 261 L HN 0.416 nan 8.230 nan 0.000 0.407 262 V N 3.367 123.191 119.914 -0.150 0.000 2.417 262 V HA 0.669 4.792 4.120 0.006 0.000 0.291 262 V C -0.131 175.804 176.094 -0.265 0.000 1.024 262 V CA -0.244 61.891 62.300 -0.276 0.000 0.861 262 V CB 1.869 33.423 31.823 -0.448 0.000 0.985 262 V HN 0.861 nan 8.190 nan 0.000 0.436 263 T N 2.113 116.545 114.554 -0.204 0.000 2.864 263 T HA 0.633 4.986 4.350 0.006 0.000 0.299 263 T C -0.986 173.737 174.700 0.039 0.000 1.011 263 T CA -0.505 61.538 62.100 -0.096 0.000 0.975 263 T CB 0.443 69.300 68.868 -0.019 0.000 0.962 263 T HN 0.433 nan 8.240 nan 0.000 0.448 264 Y N 2.390 122.559 120.300 -0.219 0.000 2.409 264 Y HA 0.715 5.269 4.550 0.006 0.000 0.339 264 Y C -0.759 175.062 175.900 -0.132 0.000 1.033 264 Y CA -1.688 56.223 58.100 -0.315 0.000 1.094 264 Y CB 2.158 40.120 38.460 -0.830 0.000 1.210 264 Y HN 0.723 nan 8.280 nan 0.000 0.456 265 F N 1.748 121.730 119.950 0.053 0.000 2.596 265 F HA 0.533 5.063 4.527 0.005 0.000 0.311 265 F C -0.946 174.975 175.800 0.201 0.000 1.116 265 F CA -0.375 57.716 58.000 0.152 0.000 0.957 265 F CB 2.164 41.222 39.000 0.097 0.000 1.250 265 F HN 0.363 nan 8.300 nan 0.000 0.444 266 T N 4.325 118.554 114.554 -0.542 0.000 2.868 266 T HA 0.573 4.926 4.350 0.006 0.000 0.306 266 T C -1.640 172.732 174.700 -0.546 0.000 1.224 266 T CA -0.351 61.521 62.100 -0.379 0.000 1.012 266 T CB 1.838 70.676 68.868 -0.050 0.000 1.221 266 T HN 0.759 nan 8.240 nan 0.000 0.499 267 Q N 1.770 121.416 119.800 -0.256 0.000 2.458 267 Q HA 0.435 4.778 4.340 0.006 0.000 0.282 267 Q C -1.808 174.211 176.000 0.033 0.000 1.106 267 Q CA -2.177 53.537 55.803 -0.148 0.000 0.814 267 Q CB 2.451 31.140 28.738 -0.082 0.000 1.425 267 Q HN 0.365 nan 8.270 nan 0.000 0.437 268 P HA -0.116 nan 4.420 nan 0.000 0.225 268 P C -0.325 177.110 177.300 0.226 0.000 1.156 268 P CA 1.103 64.264 63.100 0.102 0.000 0.787 268 P CB 0.387 32.114 31.700 0.045 0.000 0.802 269 E N 0.602 120.878 120.200 0.127 0.000 2.191 269 E HA 0.100 4.453 4.350 0.006 0.000 0.278 269 E C 0.666 177.101 176.600 -0.275 0.000 0.972 269 E CA -0.697 55.709 56.400 0.009 0.000 0.804 269 E CB 1.788 31.480 29.700 -0.012 0.000 1.110 269 E HN -0.002 nan 8.360 nan 0.000 0.394 270 Q N 2.564 121.993 119.800 -0.618 0.000 2.112 270 Q HA -0.165 4.178 4.340 0.006 0.000 0.206 270 Q C 0.697 176.340 176.000 -0.595 0.000 0.987 270 Q CA 1.665 56.728 55.803 -1.233 0.000 0.858 270 Q CB 0.167 28.431 28.738 -0.790 0.000 0.905 270 Q HN 0.464 nan 8.270 nan 0.000 0.420 271 K N -0.058 120.157 120.400 -0.308 0.000 2.493 271 K HA 0.297 4.620 4.320 0.006 0.000 0.207 271 K C -0.435 176.102 176.600 -0.105 0.000 1.033 271 K CA -0.169 56.014 56.287 -0.172 0.000 1.161 271 K CB 0.803 33.233 32.500 -0.117 0.000 0.873 271 K HN 0.159 nan 8.250 nan 0.000 0.491 272 A N 2.629 125.387 122.820 -0.103 0.000 2.531 272 A HA -0.049 4.275 4.320 0.006 0.000 0.236 272 A C 0.350 177.931 177.584 -0.004 0.000 1.062 272 A CA -0.110 51.909 52.037 -0.029 0.000 0.760 272 A CB -0.032 18.968 19.000 -0.000 0.000 0.995 272 A HN 0.501 nan 8.150 nan 0.000 0.501 273 E N 2.433 122.647 120.200 0.023 0.000 2.404 273 E HA 0.144 4.497 4.350 0.006 0.000 0.261 273 E C -0.382 176.260 176.600 0.070 0.000 1.074 273 E CA -0.362 56.059 56.400 0.034 0.000 0.917 273 E CB 0.240 29.960 29.700 0.034 0.000 0.965 273 E HN 0.667 nan 8.360 nan 0.000 0.433 274 N N 1.184 119.921 118.700 0.061 0.000 2.444 274 N HA 0.146 4.889 4.740 0.006 0.000 0.255 274 N C -0.472 175.098 175.510 0.101 0.000 1.255 274 N CA -0.320 52.786 53.050 0.094 0.000 0.933 274 N CB 0.615 39.138 38.487 0.060 0.000 1.143 274 N HN 0.338 nan 8.380 nan 0.000 0.453 275 R N 1.638 122.218 120.500 0.133 0.000 2.653 275 R HA 0.222 4.565 4.340 0.006 0.000 0.269 275 R C -0.196 176.096 176.300 -0.013 0.000 1.603 275 R CA -0.356 55.776 56.100 0.054 0.000 1.671 275 R CB -0.232 30.096 30.300 0.046 0.000 1.300 275 R HN 0.617 nan 8.270 nan 0.000 0.668 276 N N 1.363 120.065 118.700 0.004 0.000 2.289 276 N HA -0.169 4.574 4.740 0.006 0.000 0.184 276 N C 1.026 176.508 175.510 -0.046 0.000 1.016 276 N CA 1.539 54.583 53.050 -0.008 0.000 0.872 276 N CB 0.313 38.804 38.487 0.007 0.000 0.973 276 N HN 0.492 nan 8.380 nan 0.000 0.433 277 D N 1.276 121.640 120.400 -0.060 0.000 2.182 277 D HA -0.162 4.481 4.640 0.006 0.000 0.201 277 D C 1.895 178.119 176.300 -0.127 0.000 0.986 277 D CA 0.739 54.692 54.000 -0.078 0.000 0.847 277 D CB -0.662 40.098 40.800 -0.067 0.000 0.942 277 D HN 0.327 nan 8.370 nan 0.000 0.467 278 I N 0.311 120.754 120.570 -0.210 0.000 2.394 278 I HA -0.183 3.990 4.170 0.006 0.000 0.251 278 I C 2.566 178.551 176.117 -0.220 0.000 1.136 278 I CA 0.482 61.596 61.300 -0.310 0.000 1.425 278 I CB -0.130 37.470 38.000 -0.666 0.000 1.079 278 I HN -0.030 nan 8.210 nan 0.000 0.425 279 L N 0.588 121.722 121.223 -0.148 0.000 2.056 279 L HA -0.167 4.176 4.340 0.006 0.000 0.207 279 L C 2.931 179.769 176.870 -0.054 0.000 1.078 279 L CA 1.323 56.121 54.840 -0.069 0.000 0.749 279 L CB -0.927 41.125 42.059 -0.012 0.000 0.901 279 L HN 0.215 nan 8.230 nan 0.000 0.433 280 A N 0.434 123.222 122.820 -0.054 0.000 1.908 280 A HA -0.191 4.132 4.320 0.006 0.000 0.218 280 A C 2.570 180.120 177.584 -0.056 0.000 1.181 280 A CA 1.923 53.934 52.037 -0.043 0.000 0.627 280 A CB -0.719 18.256 19.000 -0.042 0.000 0.818 280 A HN 0.407 nan 8.150 nan 0.000 0.445 281 A N -0.248 122.523 122.820 -0.081 0.000 1.902 281 A HA 0.159 4.483 4.320 0.006 0.000 0.217 281 A C 2.510 180.042 177.584 -0.086 0.000 1.181 281 A CA 2.132 54.116 52.037 -0.089 0.000 0.623 281 A CB -1.010 17.923 19.000 -0.111 0.000 0.818 281 A HN 1.076 nan 8.150 nan 0.000 0.443 282 A N -0.117 122.647 122.820 -0.093 0.000 1.902 282 A HA 0.163 4.486 4.320 0.006 0.000 0.217 282 A C 2.515 180.075 177.584 -0.039 0.000 1.181 282 A CA 2.089 54.077 52.037 -0.082 0.000 0.623 282 A CB -1.044 17.907 19.000 -0.082 0.000 0.818 282 A HN 1.067 nan 8.150 nan 0.000 0.443 283 A N -0.190 122.618 122.820 -0.021 0.000 1.908 283 A HA -0.202 4.122 4.320 0.006 0.000 0.218 283 A C 2.147 179.746 177.584 0.025 0.000 1.181 283 A CA 2.092 54.140 52.037 0.019 0.000 0.627 283 A CB -0.478 18.538 19.000 0.026 0.000 0.818 283 A HN 0.565 nan 8.150 nan 0.000 0.445 284 K N -0.384 120.009 120.400 -0.011 0.000 2.057 284 K HA -0.085 4.238 4.320 0.006 0.000 0.207 284 K C 1.827 178.425 176.600 -0.004 0.000 1.049 284 K CA 1.487 57.764 56.287 -0.016 0.000 0.931 284 K CB -0.315 32.160 32.500 -0.042 0.000 0.714 284 K HN 0.500 nan 8.250 nan 0.000 0.440 285 I N 1.025 121.575 120.570 -0.034 0.000 2.163 285 I HA -0.265 3.908 4.170 0.006 0.000 0.243 285 I C 2.144 178.252 176.117 -0.014 0.000 1.085 285 I CA 1.389 62.657 61.300 -0.053 0.000 1.347 285 I CB -0.171 37.779 38.000 -0.084 0.000 1.044 285 I HN 0.130 nan 8.210 nan 0.000 0.408 286 V N -2.550 117.377 119.914 0.023 0.000 3.406 286 V HA -0.000 4.123 4.120 0.006 0.000 0.263 286 V C 1.855 178.037 176.094 0.147 0.000 1.172 286 V CA 1.372 63.714 62.300 0.070 0.000 1.140 286 V CB -0.986 30.892 31.823 0.091 0.000 0.784 286 V HN 0.551 nan 8.190 nan 0.000 0.467 287 T N -3.217 111.432 114.554 0.158 0.000 3.069 287 T HA 0.206 4.559 4.350 0.006 0.000 0.252 287 T C 0.640 175.362 174.700 0.036 0.000 1.053 287 T CA -0.004 62.283 62.100 0.312 0.000 0.964 287 T CB -0.840 68.289 68.868 0.434 0.000 1.005 287 T HN 0.622 nan 8.240 nan 0.000 0.532 288 H N 1.029 119.992 119.070 -0.178 0.000 3.001 288 H HA 0.406 4.964 4.556 0.003 0.000 0.334 288 H C 1.655 176.748 175.328 -0.391 0.000 1.034 288 H CA 1.750 57.668 56.048 -0.218 0.000 1.420 288 H CB -0.111 29.545 29.762 -0.177 0.000 1.405 288 H HN 0.381 nan 8.280 nan 0.000 0.593 289 G N 3.487 111.878 108.800 -0.682 0.000 2.284 289 G HA2 -0.305 3.659 3.960 0.006 0.000 0.247 289 G HA3 -0.305 3.659 3.960 0.006 0.000 0.247 289 G C 0.416 175.143 174.900 -0.288 0.000 1.012 289 G CA 0.269 45.078 45.100 -0.485 0.000 0.618 289 G HN 0.571 nan 8.290 nan 0.000 0.521 290 F N 0.000 119.882 119.950 -0.114 0.000 2.286 290 F HA 0.000 4.532 4.527 0.008 0.000 0.279 290 F CA 0.000 57.862 58.000 -0.229 0.000 1.383 290 F CB 0.000 38.949 39.000 -0.085 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574