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 3bff_1_A DATA FIRST_RESID 26 DATA SEQUENCE VQQVQKKLAA LEKQSGGRLG VALINTADNS QVXLYRADER FAMcSTSKVM DATA SEQUENCE TAAAVLKQSE THDGILQQKM TIKKADLTNW NPVTEKYVGN TMTLAELSAA DATA SEQUENCE TLQYSDNTAM NKLLAHLGGP GNVTAFARSI GDTTFRLDRK EPELNTAIPG DATA SEQUENCE DERDTTSPLA MAKSLRKLTL GDALAGPQRA QLVDWLKGNT TGGQSIRAGL DATA SEQUENCE PAHWVVGDKT GAcXDYGTTN DIAVIWPXED RAPLVLVTYF TQPQQDAKWR DATA SEQUENCE KDVLAAAAKI VTEGK 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 26 V HA 0.000 nan 4.120 nan 0.000 0.244 26 V C 0.000 176.107 176.094 0.021 0.000 1.182 26 V CA 0.000 62.309 62.300 0.016 0.000 1.235 26 V CB 0.000 31.832 31.823 0.015 0.000 1.184 27 Q N 0.460 120.273 119.800 0.022 0.000 2.436 27 Q HA -0.084 4.278 4.340 0.037 0.000 0.209 27 Q C 1.898 177.913 176.000 0.026 0.000 0.965 27 Q CA 1.225 57.044 55.803 0.028 0.000 0.910 27 Q CB 0.087 28.840 28.738 0.025 0.000 0.980 27 Q HN 0.709 nan 8.270 nan 0.000 0.491 28 Q N -0.465 119.345 119.800 0.017 0.000 2.187 28 Q HA -0.061 4.302 4.340 0.037 0.000 0.199 28 Q C 2.095 178.099 176.000 0.007 0.000 0.957 28 Q CA 0.840 56.650 55.803 0.011 0.000 0.857 28 Q CB 0.254 28.996 28.738 0.007 0.000 0.929 28 Q HN 0.180 nan 8.270 nan 0.000 0.453 29 V N 1.112 121.031 119.914 0.009 0.000 2.358 29 V HA -0.238 3.904 4.120 0.037 0.000 0.246 29 V C 2.273 178.369 176.094 0.004 0.000 1.047 29 V CA 1.520 63.820 62.300 0.000 0.000 1.035 29 V CB -0.414 31.413 31.823 0.006 0.000 0.658 29 V HN 0.338 nan 8.190 nan 0.000 0.452 30 Q N 0.176 119.999 119.800 0.038 0.000 2.084 30 Q HA -0.192 4.170 4.340 0.037 0.000 0.202 30 Q C 2.301 178.341 176.000 0.068 0.000 0.978 30 Q CA 1.541 57.395 55.803 0.085 0.000 0.844 30 Q CB -0.327 28.474 28.738 0.105 0.000 0.898 30 Q HN 0.616 nan 8.270 nan 0.000 0.426 31 K N 0.574 120.999 120.400 0.042 0.000 2.097 31 K HA -0.108 4.234 4.320 0.037 0.000 0.206 31 K C 2.139 178.739 176.600 -0.000 0.000 1.049 31 K CA 0.971 57.278 56.287 0.033 0.000 0.933 31 K CB -0.007 32.508 32.500 0.024 0.000 0.717 31 K HN 0.105 nan 8.250 nan 0.000 0.442 32 K N 0.794 121.181 120.400 -0.023 0.000 2.097 32 K HA -0.060 4.283 4.320 0.037 0.000 0.205 32 K C 2.124 178.661 176.600 -0.105 0.000 1.050 32 K CA 0.956 57.212 56.287 -0.051 0.000 0.938 32 K CB -0.063 32.408 32.500 -0.048 0.000 0.718 32 K HN 0.087 nan 8.250 nan 0.000 0.442 33 L N 0.403 121.529 121.223 -0.160 0.000 2.056 33 L HA -0.144 4.219 4.340 0.037 0.000 0.207 33 L C 2.589 179.204 176.870 -0.425 0.000 1.078 33 L CA 0.977 55.600 54.840 -0.362 0.000 0.749 33 L CB -0.567 41.173 42.059 -0.531 0.000 0.901 33 L HN 0.186 nan 8.230 nan 0.000 0.433 34 A N 0.145 122.851 122.820 -0.191 0.000 1.902 34 A HA -0.179 4.164 4.320 0.037 0.000 0.217 34 A C 2.507 180.101 177.584 0.017 0.000 1.181 34 A CA 1.813 53.873 52.037 0.038 0.000 0.623 34 A CB -0.645 18.458 19.000 0.173 0.000 0.818 34 A HN 0.405 nan 8.150 nan 0.000 0.443 35 A N -0.657 122.153 122.820 -0.016 0.000 1.929 35 A HA 0.059 4.401 4.320 0.037 0.000 0.216 35 A C 2.100 179.668 177.584 -0.026 0.000 1.176 35 A CA 1.574 53.607 52.037 -0.007 0.000 0.628 35 A CB -0.557 18.436 19.000 -0.012 0.000 0.816 35 A HN 0.696 nan 8.150 nan 0.000 0.444 36 L N 0.316 121.494 121.223 -0.074 0.000 2.017 36 L HA -0.167 4.195 4.340 0.037 0.000 0.208 36 L C 2.237 179.073 176.870 -0.056 0.000 1.073 36 L CA 2.793 57.577 54.840 -0.092 0.000 0.745 36 L CB -0.733 41.235 42.059 -0.152 0.000 0.894 36 L HN 0.606 nan 8.230 nan 0.000 0.432 37 E N -0.446 119.731 120.200 -0.038 0.000 2.051 37 E HA -0.318 4.055 4.350 0.037 0.000 0.192 37 E C 2.298 178.978 176.600 0.133 0.000 0.991 37 E CA 1.540 57.999 56.400 0.099 0.000 0.799 37 E CB -0.160 29.648 29.700 0.180 0.000 0.748 37 E HN 0.525 nan 8.360 nan 0.000 0.449 38 K N 0.199 120.658 120.400 0.098 0.000 2.032 38 K HA -0.226 4.116 4.320 0.037 0.000 0.209 38 K C 2.256 178.900 176.600 0.074 0.000 1.048 38 K CA 2.011 58.351 56.287 0.090 0.000 0.927 38 K CB 0.009 32.550 32.500 0.069 0.000 0.712 38 K HN 0.183 nan 8.250 nan 0.000 0.441 39 Q N -0.260 119.569 119.800 0.048 0.000 2.291 39 Q HA -0.102 4.261 4.340 0.037 0.000 0.205 39 Q C 2.050 178.082 176.000 0.054 0.000 0.970 39 Q CA 1.490 57.315 55.803 0.037 0.000 0.876 39 Q CB 0.107 28.850 28.738 0.009 0.000 0.935 39 Q HN 0.444 nan 8.270 nan 0.000 0.455 40 S N -0.987 114.761 115.700 0.079 0.000 2.436 40 S HA 0.059 4.551 4.470 0.037 0.000 0.228 40 S C 1.648 176.389 174.600 0.235 0.000 1.014 40 S CA 0.640 58.922 58.200 0.137 0.000 0.950 40 S CB 0.086 63.354 63.200 0.113 0.000 0.784 40 S HN 0.509 nan 8.310 nan 0.000 0.504 41 G N 0.277 109.194 108.800 0.195 0.000 2.162 41 G HA2 -0.061 3.922 3.960 0.037 0.000 0.260 41 G HA3 -0.061 3.922 3.960 0.037 0.000 0.260 41 G C 0.386 175.386 174.900 0.166 0.000 0.976 41 G CA 0.197 45.391 45.100 0.156 0.000 0.655 41 G HN 1.158 nan 8.290 nan 0.000 0.533 42 G N -1.176 107.789 108.800 0.275 0.000 3.209 42 G HA2 0.710 4.693 3.960 0.037 0.000 0.236 42 G HA3 0.710 4.693 3.960 0.037 0.000 0.236 42 G C -0.488 174.509 174.900 0.163 0.000 1.329 42 G CA -0.344 44.802 45.100 0.076 0.000 1.015 42 G HN 0.564 nan 8.290 nan 0.000 0.571 43 R N -0.478 120.030 120.500 0.013 0.000 2.343 43 R HA 0.573 4.936 4.340 0.037 0.000 0.320 43 R C -1.549 175.049 176.300 0.497 0.000 0.956 43 R CA -0.606 55.628 56.100 0.225 0.000 0.836 43 R CB 1.250 31.598 30.300 0.079 0.000 1.151 43 R HN 0.353 nan 8.270 nan 0.000 0.450 44 L N 3.430 125.027 121.223 0.623 0.000 2.317 44 L HA 0.713 5.075 4.340 0.037 0.000 0.281 44 L C -0.669 176.527 176.870 0.544 0.000 1.024 44 L CA -0.042 55.157 54.840 0.599 0.000 0.810 44 L CB 2.048 44.331 42.059 0.374 0.000 1.240 44 L HN 0.735 nan 8.230 nan 0.000 0.427 45 G N 4.464 113.341 108.800 0.128 0.000 2.626 45 G HA2 0.633 4.615 3.960 0.037 0.000 0.304 45 G HA3 0.633 4.615 3.960 0.037 0.000 0.304 45 G C -1.818 173.017 174.900 -0.109 0.000 1.385 45 G CA -0.399 44.647 45.100 -0.091 0.000 0.957 45 G HN 0.543 nan 8.290 nan 0.000 0.504 46 V N 0.714 120.651 119.914 0.039 0.000 2.789 46 V HA 0.873 5.016 4.120 0.037 0.000 0.311 46 V C -0.122 175.960 176.094 -0.021 0.000 1.073 46 V CA -0.813 61.470 62.300 -0.028 0.000 0.921 46 V CB 1.852 33.682 31.823 0.012 0.000 1.009 46 V HN 1.264 nan 8.190 nan 0.000 0.426 47 A N 4.370 127.139 122.820 -0.084 0.000 2.476 47 A HA 0.821 5.163 4.320 0.037 0.000 0.280 47 A C -1.558 175.980 177.584 -0.077 0.000 1.081 47 A CA -0.360 51.638 52.037 -0.065 0.000 0.753 47 A CB 1.294 20.244 19.000 -0.083 0.000 1.248 47 A HN 0.967 nan 8.150 nan 0.000 0.424 48 L N 3.567 124.760 121.223 -0.051 0.000 2.333 48 L HA 0.797 5.160 4.340 0.037 0.000 0.280 48 L C -1.225 175.612 176.870 -0.055 0.000 1.004 48 L CA -0.342 54.463 54.840 -0.058 0.000 0.820 48 L CB 1.125 43.159 42.059 -0.042 0.000 1.247 48 L HN 0.584 nan 8.230 nan 0.000 0.416 49 I N 4.808 125.334 120.570 -0.073 0.000 2.389 49 I HA 0.355 4.547 4.170 0.037 0.000 0.288 49 I C -0.522 175.542 176.117 -0.089 0.000 0.999 49 I CA -0.599 60.658 61.300 -0.071 0.000 1.129 49 I CB 1.594 39.550 38.000 -0.075 0.000 1.288 49 I HN 0.593 nan 8.210 nan 0.000 0.444 50 N N 4.432 123.087 118.700 -0.075 0.000 2.462 50 N HA 0.085 4.847 4.740 0.037 0.000 0.242 50 N C 1.007 176.466 175.510 -0.084 0.000 1.010 50 N CA -0.216 52.781 53.050 -0.087 0.000 0.939 50 N CB 1.288 39.736 38.487 -0.065 0.000 1.127 50 N HN 0.703 nan 8.380 nan 0.000 0.509 51 T N 0.491 114.981 114.554 -0.107 0.000 3.155 51 T HA -0.000 4.372 4.350 0.037 0.000 0.264 51 T C 1.575 176.234 174.700 -0.069 0.000 1.160 51 T CA 0.763 62.810 62.100 -0.088 0.000 1.075 51 T CB -0.018 68.787 68.868 -0.106 0.000 0.921 51 T HN 0.373 nan 8.240 nan 0.000 0.533 52 A N 2.722 125.500 122.820 -0.071 0.000 1.930 52 A HA 0.018 4.361 4.320 0.037 0.000 0.217 52 A C 1.921 179.481 177.584 -0.039 0.000 1.175 52 A CA 1.487 53.492 52.037 -0.053 0.000 0.627 52 A CB -0.248 18.719 19.000 -0.056 0.000 0.815 52 A HN 0.740 nan 8.150 nan 0.000 0.443 53 D N -4.038 116.339 120.400 -0.038 0.000 2.538 53 D HA 0.076 4.738 4.640 0.037 0.000 0.241 53 D C 0.125 176.408 176.300 -0.028 0.000 1.297 53 D CA 0.128 54.111 54.000 -0.028 0.000 0.804 53 D CB -1.608 39.178 40.800 -0.023 0.000 1.122 53 D HN 0.473 nan 8.370 nan 0.000 0.519 54 N N 0.026 118.704 118.700 -0.036 0.000 2.800 54 N HA -0.198 4.564 4.740 0.037 0.000 0.250 54 N C -0.400 175.092 175.510 -0.030 0.000 1.078 54 N CA 0.702 53.731 53.050 -0.034 0.000 0.804 54 N CB -1.005 37.465 38.487 -0.028 0.000 1.135 54 N HN 0.489 nan 8.380 nan 0.000 0.565 55 S N 0.073 115.756 115.700 -0.029 0.000 2.600 55 S HA 0.373 4.865 4.470 0.037 0.000 0.265 55 S C -0.015 174.570 174.600 -0.024 0.000 1.325 55 S CA -0.163 58.024 58.200 -0.022 0.000 1.002 55 S CB 1.659 64.849 63.200 -0.018 0.000 0.921 55 S HN 0.234 nan 8.310 nan 0.000 0.554 56 Q N -0.027 119.763 119.800 -0.016 0.000 2.421 56 Q HA 0.723 5.085 4.340 0.037 0.000 0.280 56 Q C -1.277 174.722 176.000 -0.003 0.000 1.085 56 Q CA -1.021 54.773 55.803 -0.015 0.000 0.807 56 Q CB 2.242 30.972 28.738 -0.013 0.000 1.405 56 Q HN 0.546 nan 8.270 nan 0.000 0.419 60 Y N 2.708 123.019 120.300 0.019 0.000 2.307 60 Y HA 0.435 5.007 4.550 0.037 0.000 0.323 60 Y C 0.390 176.341 175.900 0.085 0.000 1.100 60 Y CA -0.578 57.549 58.100 0.045 0.000 1.140 60 Y CB 1.289 39.772 38.460 0.039 0.000 1.159 60 Y HN 0.620 nan 8.280 nan 0.000 0.436 61 R N 2.814 123.206 120.500 -0.180 0.000 3.627 61 R HA -0.283 4.080 4.340 0.037 0.000 0.281 61 R C 1.027 177.421 176.300 0.157 0.000 1.140 61 R CA 0.722 56.825 56.100 0.004 0.000 0.761 61 R CB -1.486 28.903 30.300 0.149 0.000 1.181 61 R HN 0.699 nan 8.270 nan 0.000 0.472 62 A N 0.247 123.119 122.820 0.087 0.000 2.070 62 A HA -0.150 4.192 4.320 0.037 0.000 0.220 62 A C 1.423 179.068 177.584 0.102 0.000 1.159 62 A CA 1.484 53.572 52.037 0.085 0.000 0.656 62 A CB 0.043 19.069 19.000 0.042 0.000 0.800 62 A HN 0.321 nan 8.150 nan 0.000 0.453 63 D N -0.283 120.171 120.400 0.091 0.000 2.369 63 D HA 0.096 4.758 4.640 0.037 0.000 0.211 63 D C 0.057 176.417 176.300 0.100 0.000 1.077 63 D CA 0.048 54.096 54.000 0.081 0.000 0.842 63 D CB 0.227 41.051 40.800 0.040 0.000 0.947 63 D HN 0.582 nan 8.370 nan 0.000 0.509 64 E N 0.967 121.259 120.200 0.154 0.000 2.349 64 E HA 0.270 4.642 4.350 0.037 0.000 0.265 64 E C 0.212 176.921 176.600 0.181 0.000 1.064 64 E CA -0.327 56.135 56.400 0.104 0.000 0.886 64 E CB 1.536 31.265 29.700 0.048 0.000 1.036 64 E HN -0.124 nan 8.360 nan 0.000 0.413 65 R N 1.712 122.215 120.500 0.005 0.000 2.357 65 R HA 0.373 4.735 4.340 0.037 0.000 0.296 65 R C -0.870 175.365 176.300 -0.110 0.000 1.052 65 R CA -0.097 56.029 56.100 0.043 0.000 0.988 65 R CB 0.528 30.808 30.300 -0.033 0.000 1.025 65 R HN 0.309 nan 8.270 nan 0.000 0.469 66 F N 0.165 120.101 119.950 -0.023 0.000 2.576 66 F HA 0.416 4.965 4.527 0.036 0.000 0.313 66 F C 0.146 175.805 175.800 -0.235 0.000 1.078 66 F CA -1.056 56.876 58.000 -0.114 0.000 0.921 66 F CB 1.655 40.596 39.000 -0.098 0.000 1.232 66 F HN 0.501 nan 8.300 nan 0.000 0.459 67 A N 3.390 126.171 122.820 -0.066 0.000 2.488 67 A HA 0.309 4.651 4.320 0.037 0.000 0.249 67 A C 0.830 178.252 177.584 -0.270 0.000 1.083 67 A CA -0.110 51.844 52.037 -0.137 0.000 0.768 67 A CB 0.213 19.155 19.000 -0.097 0.000 1.017 67 A HN 0.972 nan 8.150 nan 0.000 0.496 68 M N 1.311 120.761 119.600 -0.251 0.000 2.236 68 M HA -0.008 4.495 4.480 0.037 0.000 0.266 68 M C 1.232 177.435 176.300 -0.162 0.000 1.070 68 M CA 0.877 56.011 55.300 -0.276 0.000 1.137 68 M CB -0.740 31.798 32.600 -0.104 0.000 1.378 68 M HN 0.891 nan 8.290 nan 0.000 0.426 69 c N -0.850 117.689 118.600 -0.102 0.000 0.168 69 c HA -0.274 4.319 4.570 0.037 0.000 0.017 69 c C 2.236 176.315 174.090 -0.018 0.000 0.171 69 c CA 0.709 57.006 56.329 -0.054 0.000 0.499 69 c CB -1.830 40.640 42.510 -0.067 0.000 3.212 69 c HN 0.605 nan 8.230 nan 0.000 1.118 70 S N 0.939 116.627 115.700 -0.020 0.000 2.500 70 S HA -0.132 4.360 4.470 0.037 0.000 0.239 70 S C 1.496 176.128 174.600 0.053 0.000 0.989 70 S CA 1.873 60.082 58.200 0.016 0.000 0.951 70 S CB -0.573 62.627 63.200 -0.001 0.000 0.759 70 S HN 1.031 nan 8.310 nan 0.000 0.523 71 T N 0.683 115.278 114.554 0.068 0.000 3.051 71 T HA -0.051 4.321 4.350 0.037 0.000 0.269 71 T C 1.784 176.593 174.700 0.182 0.000 1.127 71 T CA 1.066 63.249 62.100 0.138 0.000 1.107 71 T CB -0.563 68.445 68.868 0.234 0.000 0.898 71 T HN 0.504 nan 8.240 nan 0.000 0.517 72 S N 1.231 117.028 115.700 0.163 0.000 2.515 72 S HA 0.051 4.543 4.470 0.037 0.000 0.231 72 S C 1.805 176.544 174.600 0.231 0.000 0.987 72 S CA 0.141 58.494 58.200 0.255 0.000 0.936 72 S CB -0.412 62.884 63.200 0.160 0.000 0.766 72 S HN 0.583 nan 8.310 nan 0.000 0.528 73 K N 0.855 121.342 120.400 0.146 0.000 2.283 73 K HA 0.062 4.404 4.320 0.037 0.000 0.202 73 K C 1.789 178.451 176.600 0.104 0.000 1.048 73 K CA 0.947 57.297 56.287 0.104 0.000 0.948 73 K CB -0.319 32.218 32.500 0.063 0.000 0.742 73 K HN 0.275 nan 8.250 nan 0.000 0.458 74 V N 1.107 121.101 119.914 0.133 0.000 2.270 74 V HA -0.249 3.894 4.120 0.037 0.000 0.245 74 V C 2.238 178.410 176.094 0.130 0.000 1.043 74 V CA 1.635 64.015 62.300 0.133 0.000 1.014 74 V CB -0.307 31.600 31.823 0.140 0.000 0.645 74 V HN 0.315 nan 8.190 nan 0.000 0.447 75 M N 0.296 119.978 119.600 0.135 0.000 2.159 75 M HA -0.156 4.346 4.480 0.037 0.000 0.263 75 M C 2.041 178.389 176.300 0.080 0.000 1.063 75 M CA 2.104 57.447 55.300 0.072 0.000 1.110 75 M CB -0.810 31.656 32.600 -0.223 0.000 1.374 75 M HN 0.383 nan 8.290 nan 0.000 0.411 76 T N 0.297 114.912 114.554 0.101 0.000 2.737 76 T HA -0.035 4.338 4.350 0.037 0.000 0.265 76 T C 1.820 176.517 174.700 -0.006 0.000 1.038 76 T CA 1.569 63.705 62.100 0.060 0.000 1.144 76 T CB -0.689 68.233 68.868 0.089 0.000 0.866 76 T HN 0.542 nan 8.240 nan 0.000 0.434 77 A N 1.427 124.258 122.820 0.019 0.000 1.933 77 A HA 0.187 4.529 4.320 0.037 0.000 0.218 77 A C 2.622 180.226 177.584 0.033 0.000 1.175 77 A CA 1.745 53.796 52.037 0.023 0.000 0.628 77 A CB -1.033 17.992 19.000 0.043 0.000 0.814 77 A HN 0.501 nan 8.150 nan 0.000 0.444 78 A N -0.126 122.700 122.820 0.011 0.000 1.933 78 A HA 0.172 4.514 4.320 0.037 0.000 0.218 78 A C 2.463 179.748 177.584 -0.499 0.000 1.175 78 A CA 1.941 53.943 52.037 -0.058 0.000 0.628 78 A CB -0.899 18.186 19.000 0.143 0.000 0.814 78 A HN 1.022 nan 8.150 nan 0.000 0.444 79 A N -0.537 121.846 122.820 -0.729 0.000 1.933 79 A HA 0.009 4.352 4.320 0.037 0.000 0.218 79 A C 2.212 179.513 177.584 -0.472 0.000 1.175 79 A CA 1.757 53.151 52.037 -1.071 0.000 0.628 79 A CB -0.842 17.810 19.000 -0.579 0.000 0.814 79 A HN 0.376 nan 8.150 nan 0.000 0.444 80 V N 0.050 119.835 119.914 -0.216 0.000 2.358 80 V HA -0.244 3.898 4.120 0.037 0.000 0.246 80 V C 2.552 178.612 176.094 -0.057 0.000 1.047 80 V CA 1.857 64.115 62.300 -0.069 0.000 1.035 80 V CB -0.772 31.043 31.823 -0.014 0.000 0.658 80 V HN 0.567 nan 8.190 nan 0.000 0.452 81 L N 0.015 121.212 121.223 -0.043 0.000 2.042 81 L HA -0.228 4.134 4.340 0.037 0.000 0.210 81 L C 2.651 179.497 176.870 -0.040 0.000 1.076 81 L CA 1.853 56.690 54.840 -0.006 0.000 0.749 81 L CB -0.599 41.475 42.059 0.025 0.000 0.893 81 L HN 0.315 nan 8.230 nan 0.000 0.432 82 K N 0.506 120.830 120.400 -0.126 0.000 2.074 82 K HA -0.236 4.107 4.320 0.037 0.000 0.209 82 K C 2.029 178.628 176.600 -0.003 0.000 1.048 82 K CA 1.706 57.957 56.287 -0.060 0.000 0.926 82 K CB -0.285 32.129 32.500 -0.144 0.000 0.713 82 K HN 0.327 nan 8.250 nan 0.000 0.444 83 Q N -0.055 119.722 119.800 -0.039 0.000 2.096 83 Q HA -0.138 4.225 4.340 0.037 0.000 0.204 83 Q C 1.990 178.052 176.000 0.104 0.000 0.982 83 Q CA 1.875 57.681 55.803 0.005 0.000 0.850 83 Q CB -0.274 28.406 28.738 -0.097 0.000 0.901 83 Q HN 0.588 nan 8.270 nan 0.000 0.422 84 S N 0.381 116.117 115.700 0.059 0.000 2.500 84 S HA -0.158 4.334 4.470 0.037 0.000 0.239 84 S C 1.451 176.098 174.600 0.077 0.000 0.989 84 S CA 0.993 59.238 58.200 0.075 0.000 0.951 84 S CB -0.105 63.117 63.200 0.037 0.000 0.759 84 S HN 0.337 nan 8.310 nan 0.000 0.523 85 E N 0.927 121.173 120.200 0.076 0.000 2.208 85 E HA -0.058 4.314 4.350 0.037 0.000 0.193 85 E C 1.791 178.429 176.600 0.064 0.000 0.988 85 E CA 1.483 57.919 56.400 0.059 0.000 0.828 85 E CB -0.025 29.709 29.700 0.057 0.000 0.763 85 E HN 0.932 nan 8.360 nan 0.000 0.478 86 T N -3.157 111.465 114.554 0.113 0.000 3.003 86 T HA 0.099 4.471 4.350 0.037 0.000 0.261 86 T C 0.094 174.743 174.700 -0.085 0.000 1.003 86 T CA -0.331 61.789 62.100 0.033 0.000 0.917 86 T CB 0.083 68.970 68.868 0.032 0.000 1.084 86 T HN -0.034 nan 8.240 nan 0.000 0.522 87 H N 2.211 121.293 119.070 0.019 0.000 2.697 87 H HA 0.546 5.125 4.556 0.039 0.000 0.270 87 H C -0.824 174.514 175.328 0.017 0.000 1.188 87 H CA -1.296 54.765 56.048 0.022 0.000 1.322 87 H CB 0.400 30.183 29.762 0.035 0.000 1.405 87 H HN 0.134 nan 8.280 nan 0.000 0.502 88 D N 1.804 122.245 120.400 0.067 0.000 2.533 88 D HA 0.073 4.736 4.640 0.037 0.000 0.236 88 D C 1.383 177.716 176.300 0.054 0.000 1.137 88 D CA 1.859 55.886 54.000 0.045 0.000 0.867 88 D CB 0.451 41.261 40.800 0.017 0.000 1.170 88 D HN 0.891 nan 8.370 nan 0.000 0.474 89 G N 3.621 112.445 108.800 0.040 0.000 2.180 89 G HA2 -0.350 3.632 3.960 0.037 0.000 0.263 89 G HA3 -0.350 3.632 3.960 0.037 0.000 0.263 89 G C 1.234 176.153 174.900 0.033 0.000 0.989 89 G CA 0.516 45.634 45.100 0.031 0.000 0.692 89 G HN 0.662 nan 8.290 nan 0.000 0.526 90 I N -0.196 120.403 120.570 0.048 0.000 2.335 90 I HA -0.112 4.080 4.170 0.037 0.000 0.251 90 I C 2.527 178.631 176.117 -0.022 0.000 1.129 90 I CA 1.424 62.740 61.300 0.026 0.000 1.402 90 I CB -0.030 37.996 38.000 0.044 0.000 1.069 90 I HN 0.372 nan 8.210 nan 0.000 0.424 91 L N 0.054 121.278 121.223 0.001 0.000 2.456 91 L HA -0.178 4.184 4.340 0.037 0.000 0.224 91 L C 1.822 178.693 176.870 0.002 0.000 1.148 91 L CA 0.642 55.488 54.840 0.009 0.000 0.825 91 L CB -0.392 41.701 42.059 0.057 0.000 0.937 91 L HN 0.318 nan 8.230 nan 0.000 0.450 92 Q N -1.131 118.668 119.800 -0.002 0.000 2.319 92 Q HA 0.088 4.451 4.340 0.037 0.000 0.202 92 Q C 0.262 176.252 176.000 -0.016 0.000 0.896 92 Q CA 0.128 55.929 55.803 -0.002 0.000 0.942 92 Q CB 0.281 29.024 28.738 0.008 0.000 1.083 92 Q HN 0.238 nan 8.270 nan 0.000 0.510 93 Q N 1.060 120.841 119.800 -0.031 0.000 2.330 93 Q HA 0.077 4.439 4.340 0.037 0.000 0.279 93 Q C -0.406 175.562 176.000 -0.055 0.000 1.024 93 Q CA 0.610 56.391 55.803 -0.036 0.000 0.900 93 Q CB 0.589 29.299 28.738 -0.047 0.000 1.221 93 Q HN 0.161 nan 8.270 nan 0.000 0.396 94 K N 1.931 122.310 120.400 -0.035 0.000 2.098 94 K HA 0.578 4.921 4.320 0.037 0.000 0.258 94 K C -0.057 176.519 176.600 -0.040 0.000 0.973 94 K CA -0.279 55.984 56.287 -0.040 0.000 0.898 94 K CB 1.163 33.651 32.500 -0.019 0.000 1.057 94 K HN 0.425 nan 8.250 nan 0.000 0.447 95 M N 1.142 120.711 119.600 -0.052 0.000 2.386 95 M HA 0.226 4.729 4.480 0.037 0.000 0.293 95 M C -0.900 175.379 176.300 -0.036 0.000 1.120 95 M CA -0.725 54.552 55.300 -0.040 0.000 0.909 95 M CB 2.593 35.160 32.600 -0.055 0.000 1.661 95 M HN 0.530 nan 8.290 nan 0.000 0.452 96 T N 3.801 118.346 114.554 -0.016 0.000 2.869 96 T HA 0.463 4.835 4.350 0.037 0.000 0.295 96 T C -0.128 174.567 174.700 -0.008 0.000 0.987 96 T CA -0.346 61.750 62.100 -0.006 0.000 1.109 96 T CB 0.522 69.392 68.868 0.003 0.000 0.932 96 T HN 0.299 nan 8.240 nan 0.000 0.518 97 I N 3.822 124.393 120.570 0.001 0.000 2.354 97 I HA 0.427 4.619 4.170 0.037 0.000 0.292 97 I C 0.377 176.503 176.117 0.014 0.000 0.989 97 I CA -0.627 60.675 61.300 0.004 0.000 1.188 97 I CB 1.175 39.185 38.000 0.017 0.000 1.342 97 I HN 0.514 nan 8.210 nan 0.000 0.457 98 K N 4.466 124.870 120.400 0.008 0.000 2.385 98 K HA 0.335 4.678 4.320 0.037 0.000 0.248 98 K C 0.653 177.256 176.600 0.006 0.000 0.955 98 K CA -0.894 55.398 56.287 0.008 0.000 0.816 98 K CB 2.828 35.332 32.500 0.007 0.000 1.250 98 K HN 0.360 nan 8.250 nan 0.000 0.434 99 K N 1.331 121.734 120.400 0.005 0.000 2.228 99 K HA -0.228 4.114 4.320 0.037 0.000 0.205 99 K C 1.534 178.137 176.600 0.006 0.000 1.045 99 K CA 1.905 58.194 56.287 0.004 0.000 0.931 99 K CB -0.070 32.431 32.500 0.002 0.000 0.727 99 K HN 0.705 nan 8.250 nan 0.000 0.458 100 A N 0.864 123.688 122.820 0.007 0.000 2.066 100 A HA -0.117 4.225 4.320 0.037 0.000 0.218 100 A C 1.393 178.983 177.584 0.010 0.000 1.157 100 A CA 1.477 53.519 52.037 0.009 0.000 0.670 100 A CB -0.118 18.887 19.000 0.008 0.000 0.804 100 A HN 0.349 nan 8.150 nan 0.000 0.453 101 D N -0.076 120.329 120.400 0.007 0.000 2.277 101 D HA 0.060 4.723 4.640 0.037 0.000 0.208 101 D C 0.670 176.975 176.300 0.008 0.000 0.962 101 D CA 0.155 54.159 54.000 0.006 0.000 0.865 101 D CB -0.170 40.630 40.800 -0.000 0.000 0.939 101 D HN 0.387 nan 8.370 nan 0.000 0.510 102 L N 1.404 122.630 121.223 0.006 0.000 2.543 102 L HA -0.013 4.350 4.340 0.037 0.000 0.285 102 L C 1.553 178.437 176.870 0.024 0.000 1.236 102 L CA 0.296 55.140 54.840 0.007 0.000 0.871 102 L CB 0.273 42.334 42.059 0.003 0.000 1.121 102 L HN 0.093 nan 8.230 nan 0.000 0.501 103 T N -1.987 112.591 114.554 0.039 0.000 2.586 103 T HA 0.180 4.552 4.350 0.037 0.000 0.224 103 T C 0.879 175.637 174.700 0.097 0.000 0.878 103 T CA -0.234 61.906 62.100 0.066 0.000 1.153 103 T CB 0.435 69.351 68.868 0.081 0.000 1.777 103 T HN 0.636 nan 8.240 nan 0.000 0.522 104 N N -0.477 118.308 118.700 0.141 0.000 2.398 104 N HA 0.022 4.785 4.740 0.037 0.000 0.188 104 N C -0.121 175.596 175.510 0.344 0.000 1.122 104 N CA -0.199 52.963 53.050 0.187 0.000 0.866 104 N CB 0.348 38.928 38.487 0.155 0.000 0.970 104 N HN 0.772 nan 8.380 nan 0.000 0.462 105 W N 1.366 122.687 121.300 0.035 0.000 2.822 105 W HA 0.292 4.960 4.660 0.013 0.000 0.317 105 W C -1.854 174.683 176.519 0.029 0.000 1.033 105 W CA -0.594 56.773 57.345 0.037 0.000 1.252 105 W CB 0.635 30.120 29.460 0.041 0.000 1.186 105 W HN -0.080 nan 8.180 nan 0.000 0.383 106 N N 6.364 124.831 118.700 -0.388 0.000 2.679 106 N HA 0.172 4.935 4.740 0.037 0.000 0.302 106 N C -1.728 173.484 175.510 -0.498 0.000 1.941 106 N CA -1.166 51.664 53.050 -0.367 0.000 0.875 106 N CB 0.995 39.387 38.487 -0.158 0.000 1.278 106 N HN 0.089 nan 8.380 nan 0.000 0.490 107 P HA -0.182 nan 4.420 nan 0.000 0.216 107 P C 0.859 177.923 177.300 -0.394 0.000 1.150 107 P CA 1.106 63.821 63.100 -0.643 0.000 0.843 107 P CB 0.570 31.850 31.700 -0.699 0.000 0.787 108 V N -0.051 119.667 119.914 -0.327 0.000 2.690 108 V HA -0.085 4.058 4.120 0.037 0.000 0.240 108 V C 2.876 178.953 176.094 -0.029 0.000 1.078 108 V CA 2.028 64.204 62.300 -0.206 0.000 1.102 108 V CB -1.627 30.062 31.823 -0.224 0.000 0.800 108 V HN 0.184 nan 8.190 nan 0.000 0.479 109 T N 0.757 115.265 114.554 -0.077 0.000 2.803 109 T HA -0.274 4.099 4.350 0.037 0.000 0.269 109 T C 1.583 176.307 174.700 0.041 0.000 1.052 109 T CA 1.826 63.922 62.100 -0.007 0.000 1.136 109 T CB -0.591 68.234 68.868 -0.071 0.000 0.864 109 T HN 0.780 nan 8.240 nan 0.000 0.467 110 E N 1.585 121.761 120.200 -0.041 0.000 2.401 110 E HA -0.133 4.240 4.350 0.037 0.000 0.199 110 E C 1.832 178.408 176.600 -0.039 0.000 1.023 110 E CA 0.755 57.129 56.400 -0.044 0.000 0.859 110 E CB -0.344 29.305 29.700 -0.085 0.000 0.780 110 E HN 0.521 nan 8.360 nan 0.000 0.523 111 K N -0.326 120.058 120.400 -0.027 0.000 2.426 111 K HA 0.021 4.364 4.320 0.037 0.000 0.193 111 K C 0.137 176.587 176.600 -0.251 0.000 1.028 111 K CA 0.418 56.617 56.287 -0.146 0.000 1.047 111 K CB 0.248 32.620 32.500 -0.214 0.000 0.821 111 K HN 0.218 nan 8.250 nan 0.000 0.513 112 Y N 0.213 120.466 120.300 -0.079 0.000 2.660 112 Y HA 0.137 4.707 4.550 0.034 0.000 0.254 112 Y C 0.140 176.010 175.900 -0.050 0.000 1.176 112 Y CA -0.784 57.279 58.100 -0.062 0.000 1.195 112 Y CB 0.517 38.938 38.460 -0.065 0.000 1.190 112 Y HN -0.308 nan 8.280 nan 0.000 0.535 113 V N 1.070 121.020 119.914 0.060 0.000 2.617 113 V HA 0.151 4.294 4.120 0.037 0.000 0.304 113 V C 1.363 177.471 176.094 0.022 0.000 1.040 113 V CA 1.481 63.799 62.300 0.031 0.000 1.149 113 V CB 0.094 31.919 31.823 0.003 0.000 0.914 113 V HN 0.769 nan 8.190 nan 0.000 0.487 114 G N 3.560 112.375 108.800 0.024 0.000 2.179 114 G HA2 -0.224 3.758 3.960 0.037 0.000 0.260 114 G HA3 -0.224 3.758 3.960 0.037 0.000 0.260 114 G C 0.181 175.097 174.900 0.027 0.000 0.977 114 G CA 0.320 45.430 45.100 0.017 0.000 0.641 114 G HN 0.650 nan 8.290 nan 0.000 0.533 115 N N -0.653 118.080 118.700 0.055 0.000 3.091 115 N HA 0.703 5.466 4.740 0.037 0.000 0.329 115 N C 0.006 175.568 175.510 0.086 0.000 1.430 115 N CA 0.303 53.399 53.050 0.077 0.000 0.755 115 N CB 1.355 39.907 38.487 0.109 0.000 1.626 115 N HN 0.427 nan 8.380 nan 0.000 0.614 116 T N -1.940 112.669 114.554 0.093 0.000 2.932 116 T HA 0.775 5.147 4.350 0.037 0.000 0.289 116 T C -0.252 174.441 174.700 -0.011 0.000 1.039 116 T CA -0.684 61.435 62.100 0.032 0.000 1.024 116 T CB 1.516 70.393 68.868 0.014 0.000 1.090 116 T HN 0.305 nan 8.240 nan 0.000 0.496 117 M N 2.076 121.599 119.600 -0.129 0.000 2.446 117 M HA 0.396 4.898 4.480 0.037 0.000 0.294 117 M C 0.019 176.220 176.300 -0.166 0.000 1.158 117 M CA -0.823 54.318 55.300 -0.266 0.000 0.899 117 M CB 2.913 35.233 32.600 -0.467 0.000 1.687 117 M HN 1.024 nan 8.290 nan 0.000 0.455 118 T N -0.732 113.740 114.554 -0.137 0.000 2.868 118 T HA 0.391 4.763 4.350 0.037 0.000 0.292 118 T C 1.117 175.744 174.700 -0.122 0.000 1.028 118 T CA -0.779 61.264 62.100 -0.095 0.000 1.059 118 T CB 0.804 69.644 68.868 -0.047 0.000 0.991 118 T HN 0.665 nan 8.240 nan 0.000 0.531 119 L N 1.062 122.212 121.223 -0.121 0.000 2.127 119 L HA -0.068 4.295 4.340 0.037 0.000 0.211 119 L C 3.087 179.901 176.870 -0.092 0.000 1.089 119 L CA 1.518 56.267 54.840 -0.151 0.000 0.757 119 L CB -0.944 40.987 42.059 -0.214 0.000 0.899 119 L HN 0.964 nan 8.230 nan 0.000 0.434 120 A N -0.000 122.819 122.820 -0.002 0.000 1.898 120 A HA -0.197 4.145 4.320 0.037 0.000 0.216 120 A C 2.151 179.730 177.584 -0.008 0.000 1.181 120 A CA 1.472 53.592 52.037 0.138 0.000 0.620 120 A CB -0.339 18.789 19.000 0.214 0.000 0.819 120 A HN 0.442 nan 8.150 nan 0.000 0.442 121 E N -0.127 120.033 120.200 -0.066 0.000 2.106 121 E HA -0.118 4.254 4.350 0.037 0.000 0.192 121 E C 1.925 178.386 176.600 -0.232 0.000 0.984 121 E CA 1.021 57.339 56.400 -0.137 0.000 0.806 121 E CB -0.280 29.311 29.700 -0.181 0.000 0.750 121 E HN 0.603 nan 8.360 nan 0.000 0.458 122 L N 0.703 121.783 121.223 -0.239 0.000 2.093 122 L HA -0.162 4.200 4.340 0.037 0.000 0.208 122 L C 2.496 179.193 176.870 -0.288 0.000 1.085 122 L CA 0.841 55.536 54.840 -0.242 0.000 0.755 122 L CB -0.207 41.732 42.059 -0.200 0.000 0.904 122 L HN 0.058 nan 8.230 nan 0.000 0.435 123 S N -0.166 115.299 115.700 -0.392 0.000 2.368 123 S HA -0.128 4.364 4.470 0.037 0.000 0.224 123 S C 2.190 176.256 174.600 -0.890 0.000 1.029 123 S CA 1.104 58.922 58.200 -0.637 0.000 0.988 123 S CB -0.249 62.419 63.200 -0.886 0.000 0.838 123 S HN 0.490 nan 8.310 nan 0.000 0.462 124 A N 1.686 123.953 122.820 -0.921 0.000 1.902 124 A HA 0.101 4.443 4.320 0.037 0.000 0.217 124 A C 2.358 179.769 177.584 -0.290 0.000 1.181 124 A CA 1.715 53.299 52.037 -0.754 0.000 0.623 124 A CB -1.102 17.697 19.000 -0.335 0.000 0.818 124 A HN 0.510 nan 8.150 nan 0.000 0.443 125 A N -1.091 121.614 122.820 -0.190 0.000 1.902 125 A HA -0.071 4.271 4.320 0.037 0.000 0.217 125 A C 2.303 179.875 177.584 -0.020 0.000 1.181 125 A CA 2.272 54.284 52.037 -0.042 0.000 0.623 125 A CB -1.231 17.694 19.000 -0.125 0.000 0.818 125 A HN 0.429 nan 8.150 nan 0.000 0.443 126 T N 0.383 114.865 114.554 -0.119 0.000 2.708 126 T HA -0.068 4.305 4.350 0.037 0.000 0.266 126 T C 1.797 176.469 174.700 -0.046 0.000 1.037 126 T CA 1.554 63.611 62.100 -0.071 0.000 1.146 126 T CB -0.315 68.486 68.868 -0.112 0.000 0.865 126 T HN 0.368 nan 8.240 nan 0.000 0.435 127 L N 0.347 121.492 121.223 -0.130 0.000 2.131 127 L HA 0.023 4.386 4.340 0.037 0.000 0.206 127 L C 2.666 179.510 176.870 -0.043 0.000 1.087 127 L CA 1.107 55.901 54.840 -0.076 0.000 0.767 127 L CB -0.395 41.596 42.059 -0.113 0.000 0.917 127 L HN 0.273 nan 8.230 nan 0.000 0.441 128 Q N -1.662 118.100 119.800 -0.064 0.000 2.402 128 Q HA -0.006 4.357 4.340 0.037 0.000 0.206 128 Q C 0.727 176.511 176.000 -0.360 0.000 0.919 128 Q CA 0.773 56.480 55.803 -0.159 0.000 0.923 128 Q CB 0.468 29.123 28.738 -0.139 0.000 1.048 128 Q HN 0.492 nan 8.270 nan 0.000 0.515 129 Y N -1.127 119.189 120.300 0.027 0.000 2.563 129 Y HA 0.237 4.809 4.550 0.036 0.000 0.250 129 Y C 0.582 176.596 175.900 0.189 0.000 1.126 129 Y CA -0.291 57.860 58.100 0.086 0.000 1.231 129 Y CB 1.288 39.754 38.460 0.011 0.000 1.288 129 Y HN -0.160 nan 8.280 nan 0.000 0.537 130 S N 1.750 117.585 115.700 0.225 0.000 3.682 130 S HA -0.222 4.270 4.470 0.037 0.000 0.354 130 S C -0.167 174.631 174.600 0.331 0.000 1.034 130 S CA 0.576 58.915 58.200 0.233 0.000 1.084 130 S CB -1.251 62.078 63.200 0.216 0.000 0.903 130 S HN 0.556 nan 8.310 nan 0.000 0.470 131 D N 0.755 121.254 120.400 0.166 0.000 2.401 131 D HA 0.115 4.777 4.640 0.037 0.000 0.254 131 D C 1.268 177.618 176.300 0.083 0.000 1.192 131 D CA -0.100 53.920 54.000 0.035 0.000 0.885 131 D CB 0.433 41.189 40.800 -0.074 0.000 1.147 131 D HN 0.391 nan 8.370 nan 0.000 0.478 132 N N 1.997 120.780 118.700 0.139 0.000 2.216 132 N HA -0.103 4.660 4.740 0.037 0.000 0.183 132 N C 1.524 177.065 175.510 0.052 0.000 1.017 132 N CA 0.957 54.081 53.050 0.123 0.000 0.861 132 N CB -0.068 38.526 38.487 0.178 0.000 0.986 132 N HN 0.420 nan 8.380 nan 0.000 0.428 133 T N 0.539 115.102 114.554 0.015 0.000 2.821 133 T HA 0.013 4.385 4.350 0.037 0.000 0.267 133 T C 1.913 176.596 174.700 -0.028 0.000 1.046 133 T CA 1.132 63.228 62.100 -0.008 0.000 1.139 133 T CB -0.234 68.617 68.868 -0.027 0.000 0.871 133 T HN 0.297 nan 8.240 nan 0.000 0.454 134 A N 1.593 124.383 122.820 -0.049 0.000 1.902 134 A HA -0.076 4.266 4.320 0.037 0.000 0.217 134 A C 2.239 179.793 177.584 -0.051 0.000 1.181 134 A CA 1.881 53.871 52.037 -0.077 0.000 0.623 134 A CB -0.669 18.268 19.000 -0.105 0.000 0.818 134 A HN 0.437 nan 8.150 nan 0.000 0.443 135 M N 0.633 120.223 119.600 -0.017 0.000 2.080 135 M HA -0.150 4.353 4.480 0.037 0.000 0.260 135 M C 1.376 177.683 176.300 0.012 0.000 1.068 135 M CA 2.159 57.461 55.300 0.003 0.000 1.109 135 M CB -0.833 31.787 32.600 0.034 0.000 1.342 135 M HN 0.362 nan 8.290 nan 0.000 0.405 136 N N 0.233 118.942 118.700 0.015 0.000 2.223 136 N HA -0.127 4.636 4.740 0.037 0.000 0.185 136 N C 1.543 177.061 175.510 0.013 0.000 1.016 136 N CA 1.050 54.111 53.050 0.019 0.000 0.863 136 N CB -0.309 38.190 38.487 0.021 0.000 0.983 136 N HN 0.361 nan 8.380 nan 0.000 0.429 137 K N 0.779 121.177 120.400 -0.003 0.000 2.097 137 K HA 0.033 4.376 4.320 0.037 0.000 0.205 137 K C 2.075 178.685 176.600 0.018 0.000 1.050 137 K CA 0.462 56.746 56.287 -0.005 0.000 0.938 137 K CB -0.476 32.000 32.500 -0.041 0.000 0.718 137 K HN 0.268 nan 8.250 nan 0.000 0.442 138 L N 0.615 121.840 121.223 0.003 0.000 2.056 138 L HA -0.142 4.220 4.340 0.037 0.000 0.207 138 L C 2.456 179.368 176.870 0.071 0.000 1.078 138 L CA 0.901 55.758 54.840 0.029 0.000 0.749 138 L CB -0.500 41.553 42.059 -0.010 0.000 0.901 138 L HN 0.094 nan 8.230 nan 0.000 0.433 139 L N -0.312 120.939 121.223 0.047 0.000 2.046 139 L HA -0.196 4.167 4.340 0.037 0.000 0.208 139 L C 2.906 179.797 176.870 0.035 0.000 1.077 139 L CA 1.179 56.046 54.840 0.044 0.000 0.747 139 L CB -0.719 41.365 42.059 0.042 0.000 0.896 139 L HN 0.243 nan 8.230 nan 0.000 0.432 140 A N -0.397 122.446 122.820 0.039 0.000 1.902 140 A HA -0.305 4.038 4.320 0.037 0.000 0.217 140 A C 2.120 179.721 177.584 0.028 0.000 1.181 140 A CA 2.006 54.061 52.037 0.029 0.000 0.623 140 A CB -0.867 18.151 19.000 0.031 0.000 0.818 140 A HN 0.561 nan 8.150 nan 0.000 0.443 141 H N -0.034 119.021 119.070 -0.025 0.000 2.352 141 H HA -0.007 4.571 4.556 0.036 0.000 0.299 141 H C 1.546 176.851 175.328 -0.039 0.000 1.097 141 H CA 1.988 58.016 56.048 -0.035 0.000 1.311 141 H CB -0.306 29.429 29.762 -0.045 0.000 1.377 141 H HN 0.356 nan 8.280 nan 0.000 0.504 142 L N -0.890 120.248 121.223 -0.142 0.000 2.465 142 L HA 0.109 4.472 4.340 0.037 0.000 0.224 142 L C 1.805 178.600 176.870 -0.124 0.000 1.145 142 L CA 0.719 55.456 54.840 -0.172 0.000 0.834 142 L CB -0.013 42.025 42.059 -0.034 0.000 0.944 142 L HN 0.726 nan 8.230 nan 0.000 0.451 143 G N -0.666 108.081 108.800 -0.088 0.000 2.159 143 G HA2 -0.016 3.967 3.960 0.037 0.000 0.227 143 G HA3 -0.016 3.967 3.960 0.037 0.000 0.227 143 G C 0.495 175.387 174.900 -0.013 0.000 0.986 143 G CA -0.178 44.891 45.100 -0.052 0.000 0.651 143 G HN 0.872 nan 8.290 nan 0.000 0.523 144 G N -1.623 107.179 108.800 0.002 0.000 2.440 144 G HA2 0.382 4.364 3.960 0.037 0.000 0.684 144 G HA3 0.382 4.364 3.960 0.037 0.000 0.684 144 G C -1.285 173.642 174.900 0.045 0.000 1.309 144 G CA 0.174 45.288 45.100 0.023 0.000 0.931 144 G HN 0.399 nan 8.290 nan 0.000 0.612 145 P HA -0.044 nan 4.420 nan 0.000 0.216 145 P C 2.128 179.492 177.300 0.107 0.000 1.153 145 P CA 2.270 65.421 63.100 0.086 0.000 0.858 145 P CB -0.054 31.684 31.700 0.063 0.000 0.789 146 G N -0.401 108.446 108.800 0.077 0.000 2.475 146 G HA2 -0.285 3.698 3.960 0.037 0.000 0.220 146 G HA3 -0.285 3.698 3.960 0.037 0.000 0.220 146 G C 1.545 176.502 174.900 0.095 0.000 1.125 146 G CA 0.702 45.851 45.100 0.081 0.000 0.755 146 G HN 0.300 nan 8.290 nan 0.000 0.565 147 N N 0.034 118.783 118.700 0.081 0.000 2.396 147 N HA -0.054 4.708 4.740 0.037 0.000 0.180 147 N C 2.199 177.785 175.510 0.127 0.000 1.028 147 N CA 0.847 53.944 53.050 0.079 0.000 0.893 147 N CB 0.168 38.675 38.487 0.033 0.000 0.967 147 N HN 0.233 nan 8.380 nan 0.000 0.440 148 V N 0.811 120.820 119.914 0.157 0.000 2.488 148 V HA -0.113 4.029 4.120 0.037 0.000 0.246 148 V C 2.213 178.459 176.094 0.254 0.000 1.046 148 V CA 1.414 63.840 62.300 0.211 0.000 1.053 148 V CB -0.665 31.311 31.823 0.255 0.000 0.679 148 V HN 0.255 nan 8.190 nan 0.000 0.458 149 T N 0.738 115.475 114.554 0.306 0.000 2.746 149 T HA -0.160 4.213 4.350 0.037 0.000 0.267 149 T C 2.098 176.900 174.700 0.169 0.000 1.039 149 T CA 1.656 63.951 62.100 0.326 0.000 1.142 149 T CB -0.391 68.622 68.868 0.242 0.000 0.866 149 T HN 0.554 nan 8.240 nan 0.000 0.444 150 A N 1.156 124.059 122.820 0.140 0.000 1.902 150 A HA -0.054 4.288 4.320 0.037 0.000 0.217 150 A C 2.006 179.646 177.584 0.094 0.000 1.181 150 A CA 1.436 53.533 52.037 0.099 0.000 0.623 150 A CB -0.957 18.101 19.000 0.095 0.000 0.818 150 A HN 0.489 nan 8.150 nan 0.000 0.443 151 F N 1.176 121.117 119.950 -0.016 0.000 2.134 151 F HA -0.062 4.487 4.527 0.037 0.000 0.299 151 F C 2.484 178.232 175.800 -0.087 0.000 1.097 151 F CA 1.030 59.001 58.000 -0.047 0.000 1.264 151 F CB -0.683 38.281 39.000 -0.061 0.000 1.001 151 F HN 0.249 nan 8.300 nan 0.000 0.479 152 A N 1.117 123.753 122.820 -0.306 0.000 1.883 152 A HA -0.210 4.133 4.320 0.037 0.000 0.217 152 A C 2.342 179.756 177.584 -0.284 0.000 1.186 152 A CA 1.715 53.489 52.037 -0.438 0.000 0.624 152 A CB -0.670 18.094 19.000 -0.393 0.000 0.822 152 A HN 0.365 nan 8.150 nan 0.000 0.444 153 R N 0.397 120.818 120.500 -0.132 0.000 2.120 153 R HA -0.103 4.259 4.340 0.037 0.000 0.234 153 R C 2.531 178.758 176.300 -0.122 0.000 1.123 153 R CA 1.608 57.660 56.100 -0.080 0.000 0.975 153 R CB -1.201 29.091 30.300 -0.014 0.000 0.866 153 R HN 0.758 nan 8.270 nan 0.000 0.446 154 S N 1.205 116.804 115.700 -0.168 0.000 2.442 154 S HA -0.089 4.403 4.470 0.037 0.000 0.236 154 S C 1.901 176.377 174.600 -0.208 0.000 1.007 154 S CA 1.089 59.199 58.200 -0.149 0.000 0.965 154 S CB -0.482 62.662 63.200 -0.093 0.000 0.773 154 S HN 0.535 nan 8.310 nan 0.000 0.504 155 I N -3.043 117.324 120.570 -0.338 0.000 3.928 155 I HA 0.599 4.792 4.170 0.037 0.000 0.335 155 I C 1.302 177.314 176.117 -0.175 0.000 1.325 155 I CA 0.094 61.224 61.300 -0.283 0.000 1.107 155 I CB -0.257 37.491 38.000 -0.419 0.000 1.014 155 I HN 0.348 nan 8.210 nan 0.000 0.400 156 G N 1.451 110.167 108.800 -0.140 0.000 2.141 156 G HA2 -0.255 3.728 3.960 0.037 0.000 0.231 156 G HA3 -0.255 3.728 3.960 0.037 0.000 0.231 156 G C -0.242 174.618 174.900 -0.065 0.000 0.984 156 G CA 0.191 45.241 45.100 -0.083 0.000 0.660 156 G HN 0.546 nan 8.290 nan 0.000 0.525 157 D N 1.344 121.692 120.400 -0.086 0.000 2.380 157 D HA 0.481 5.143 4.640 0.037 0.000 0.230 157 D C 1.668 177.977 176.300 0.015 0.000 1.154 157 D CA 0.504 54.485 54.000 -0.031 0.000 0.859 157 D CB 0.766 41.532 40.800 -0.056 0.000 1.045 157 D HN 0.259 nan 8.370 nan 0.000 0.495 158 T N -0.356 114.218 114.554 0.033 0.000 3.105 158 T HA 0.078 4.450 4.350 0.037 0.000 0.253 158 T C 1.245 175.988 174.700 0.072 0.000 1.047 158 T CA 0.025 62.153 62.100 0.046 0.000 0.944 158 T CB 0.327 69.210 68.868 0.025 0.000 1.016 158 T HN 0.192 nan 8.240 nan 0.000 0.544 159 T N 0.927 115.543 114.554 0.102 0.000 3.046 159 T HA 0.295 4.667 4.350 0.037 0.000 0.242 159 T C 0.201 174.990 174.700 0.150 0.000 1.018 159 T CA -0.465 61.700 62.100 0.108 0.000 1.131 159 T CB -0.277 68.655 68.868 0.106 0.000 0.904 159 T HN 0.452 nan 8.240 nan 0.000 0.459 160 F N 4.999 124.973 119.950 0.040 0.000 2.629 160 F HA 0.246 4.795 4.527 0.037 0.000 0.369 160 F C 0.534 176.359 175.800 0.042 0.000 1.125 160 F CA -0.541 57.490 58.000 0.051 0.000 1.330 160 F CB 0.346 39.378 39.000 0.053 0.000 1.071 160 F HN 0.082 nan 8.300 nan 0.000 0.595 161 R N 5.934 126.131 120.500 -0.506 0.000 2.522 161 R HA 0.611 4.973 4.340 0.037 0.000 0.273 161 R C -2.534 173.473 176.300 -0.487 0.000 1.133 161 R CA -1.140 54.805 56.100 -0.258 0.000 0.969 161 R CB 1.017 31.260 30.300 -0.094 0.000 1.235 161 R HN 0.644 nan 8.270 nan 0.000 0.433 162 L N 2.590 123.703 121.223 -0.184 0.000 2.305 162 L HA 0.473 4.836 4.340 0.037 0.000 0.284 162 L C -0.762 176.102 176.870 -0.010 0.000 1.013 162 L CA 0.185 54.965 54.840 -0.099 0.000 0.819 162 L CB 1.884 44.020 42.059 0.128 0.000 1.227 162 L HN 0.852 nan 8.230 nan 0.000 0.417 163 D N 2.428 122.809 120.400 -0.032 0.000 2.469 163 D HA 0.244 4.906 4.640 0.037 0.000 0.240 163 D C 0.023 176.325 176.300 0.003 0.000 1.087 163 D CA 0.173 54.167 54.000 -0.010 0.000 0.876 163 D CB 0.555 41.339 40.800 -0.026 0.000 1.160 163 D HN 0.390 nan 8.370 nan 0.000 0.497 164 R N 0.208 120.709 120.500 0.001 0.000 2.905 164 R HA 0.538 4.901 4.340 0.037 0.000 0.260 164 R C -0.478 175.834 176.300 0.022 0.000 1.086 164 R CA -0.952 55.155 56.100 0.011 0.000 0.978 164 R CB 1.708 32.011 30.300 0.006 0.000 1.215 164 R HN -0.077 nan 8.270 nan 0.000 0.480 165 K N 0.179 120.595 120.400 0.025 0.000 2.502 165 K HA 0.370 4.712 4.320 0.037 0.000 0.252 165 K C -0.506 176.115 176.600 0.034 0.000 1.043 165 K CA -0.921 55.386 56.287 0.032 0.000 0.999 165 K CB 0.555 33.074 32.500 0.030 0.000 1.343 165 K HN 0.177 nan 8.250 nan 0.000 0.513 166 E N 1.356 121.581 120.200 0.041 0.000 2.331 166 E HA 0.096 4.468 4.350 0.037 0.000 0.272 166 E C -1.801 174.828 176.600 0.049 0.000 1.036 166 E CA -2.026 54.405 56.400 0.050 0.000 0.864 166 E CB 1.211 30.949 29.700 0.063 0.000 1.035 166 E HN 0.477 nan 8.360 nan 0.000 0.408 167 P HA 0.121 nan 4.420 nan 0.000 0.267 167 P C 0.275 177.602 177.300 0.046 0.000 1.289 167 P CA 0.199 63.334 63.100 0.058 0.000 0.866 167 P CB 0.671 32.414 31.700 0.071 0.000 1.309 168 E N 1.180 121.403 120.200 0.037 0.000 2.160 168 E HA -0.164 4.209 4.350 0.037 0.000 0.195 168 E C 1.773 178.386 176.600 0.023 0.000 0.991 168 E CA 1.152 57.570 56.400 0.030 0.000 0.810 168 E CB -1.251 28.463 29.700 0.023 0.000 0.742 168 E HN 0.313 nan 8.360 nan 0.000 0.466 169 L N -1.079 120.155 121.223 0.019 0.000 2.642 169 L HA -0.017 4.346 4.340 0.037 0.000 0.236 169 L C 0.496 177.367 176.870 0.002 0.000 1.169 169 L CA 1.455 56.297 54.840 0.003 0.000 0.851 169 L CB -0.590 41.470 42.059 0.003 0.000 0.968 169 L HN -0.060 nan 8.230 nan 0.000 0.453 170 N N -0.772 117.941 118.700 0.022 0.000 2.235 170 N HA 0.004 4.766 4.740 0.037 0.000 0.209 170 N C 1.382 176.929 175.510 0.061 0.000 1.122 170 N CA 0.591 53.660 53.050 0.032 0.000 0.845 170 N CB 0.133 38.645 38.487 0.041 0.000 1.004 170 N HN 0.538 nan 8.380 nan 0.000 0.499 171 T N -1.674 112.914 114.554 0.057 0.000 2.833 171 T HA -0.093 4.279 4.350 0.037 0.000 0.269 171 T C 1.505 176.290 174.700 0.141 0.000 1.054 171 T CA 0.703 62.861 62.100 0.096 0.000 1.135 171 T CB -0.414 68.496 68.868 0.070 0.000 0.869 171 T HN 0.215 nan 8.240 nan 0.000 0.466 172 A N 0.956 123.808 122.820 0.052 0.000 2.665 172 A HA -0.147 4.195 4.320 0.037 0.000 0.301 172 A C 0.413 177.902 177.584 -0.159 0.000 1.509 172 A CA 0.651 52.684 52.037 -0.007 0.000 0.789 172 A CB -2.655 16.385 19.000 0.067 0.000 1.024 172 A HN 0.773 nan 8.150 nan 0.000 0.460 173 I N 0.228 120.691 120.570 -0.177 0.000 2.618 173 I HA 0.145 4.337 4.170 0.037 0.000 0.284 173 I C -1.698 174.156 176.117 -0.438 0.000 1.146 173 I CA -1.637 59.434 61.300 -0.382 0.000 1.425 173 I CB 0.393 38.308 38.000 -0.141 0.000 1.383 173 I HN 0.136 nan 8.210 nan 0.000 0.562 174 P HA 0.044 nan 4.420 nan 0.000 0.265 174 P C 0.802 177.950 177.300 -0.254 0.000 1.193 174 P CA 0.626 63.484 63.100 -0.404 0.000 0.765 174 P CB 0.676 32.139 31.700 -0.394 0.000 0.823 175 G N 1.796 110.469 108.800 -0.212 0.000 2.205 175 G HA2 -0.229 3.754 3.960 0.037 0.000 0.261 175 G HA3 -0.229 3.754 3.960 0.037 0.000 0.261 175 G C 0.161 174.983 174.900 -0.130 0.000 0.980 175 G CA 0.052 45.060 45.100 -0.154 0.000 0.632 175 G HN 0.633 nan 8.290 nan 0.000 0.533 176 D N 0.599 120.913 120.400 -0.142 0.000 2.264 176 D HA 0.469 5.131 4.640 0.037 0.000 0.250 176 D C 1.265 177.501 176.300 -0.107 0.000 1.113 176 D CA -0.358 53.576 54.000 -0.109 0.000 0.871 176 D CB 0.681 41.418 40.800 -0.104 0.000 1.167 176 D HN 0.415 nan 8.370 nan 0.000 0.447 177 E N 2.087 122.236 120.200 -0.085 0.000 2.474 177 E HA 0.055 4.428 4.350 0.037 0.000 0.194 177 E C 0.238 176.789 176.600 -0.082 0.000 1.041 177 E CA -0.089 56.263 56.400 -0.080 0.000 0.874 177 E CB 0.508 30.170 29.700 -0.062 0.000 0.914 177 E HN 0.262 nan 8.360 nan 0.000 0.498 178 R N 2.159 122.614 120.500 -0.076 0.000 2.570 178 R HA -0.036 4.327 4.340 0.037 0.000 0.277 178 R C -0.255 175.985 176.300 -0.100 0.000 1.039 178 R CA 0.377 56.432 56.100 -0.075 0.000 1.065 178 R CB 0.143 30.410 30.300 -0.054 0.000 0.964 178 R HN 0.105 nan 8.270 nan 0.000 0.428 179 D N 0.763 121.084 120.400 -0.132 0.000 2.689 179 D HA -0.164 4.498 4.640 0.037 0.000 0.237 179 D C -0.122 176.059 176.300 -0.198 0.000 1.148 179 D CA 1.684 55.576 54.000 -0.181 0.000 0.656 179 D CB -0.924 39.807 40.800 -0.115 0.000 1.050 179 D HN 0.744 nan 8.370 nan 0.000 0.426 180 T N -3.838 110.592 114.554 -0.206 0.000 2.864 180 T HA 0.787 5.160 4.350 0.037 0.000 0.289 180 T C -0.049 174.574 174.700 -0.129 0.000 1.082 180 T CA -0.392 61.621 62.100 -0.145 0.000 1.009 180 T CB 3.686 72.502 68.868 -0.087 0.000 1.234 180 T HN 0.084 nan 8.240 nan 0.000 0.526 181 T N -0.343 114.222 114.554 0.019 0.000 2.677 181 T HA 0.609 4.982 4.350 0.037 0.000 0.305 181 T C -1.358 173.498 174.700 0.259 0.000 1.569 181 T CA -0.177 61.997 62.100 0.124 0.000 0.984 181 T CB 1.047 70.028 68.868 0.189 0.000 1.629 181 T HN 1.341 nan 8.240 nan 0.000 0.494 182 S N 1.080 116.930 115.700 0.249 0.000 2.651 182 S HA 0.625 5.117 4.470 0.037 0.000 0.291 182 S C -2.166 172.560 174.600 0.210 0.000 1.141 182 S CA -1.209 57.156 58.200 0.274 0.000 1.027 182 S CB 1.505 64.810 63.200 0.174 0.000 1.043 182 S HN 0.479 nan 8.310 nan 0.000 0.530 183 P HA -0.073 nan 4.420 nan 0.000 0.215 183 P C 1.588 178.843 177.300 -0.075 0.000 1.153 183 P CA 0.486 63.507 63.100 -0.132 0.000 0.853 183 P CB 0.018 31.618 31.700 -0.166 0.000 0.788 184 L N -0.472 120.750 121.223 -0.002 0.000 2.056 184 L HA -0.038 4.325 4.340 0.037 0.000 0.207 184 L C 2.184 179.061 176.870 0.011 0.000 1.078 184 L CA 1.889 56.728 54.840 -0.003 0.000 0.749 184 L CB -1.544 40.523 42.059 0.014 0.000 0.901 184 L HN -0.135 nan 8.230 nan 0.000 0.433 185 A N -1.011 121.838 122.820 0.048 0.000 1.898 185 A HA -0.235 4.107 4.320 0.037 0.000 0.216 185 A C 2.291 179.915 177.584 0.067 0.000 1.181 185 A CA 2.070 54.145 52.037 0.064 0.000 0.620 185 A CB -0.633 18.430 19.000 0.105 0.000 0.819 185 A HN 0.494 nan 8.150 nan 0.000 0.442 186 M N -0.019 119.630 119.600 0.082 0.000 2.254 186 M HA 0.088 4.591 4.480 0.037 0.000 0.265 186 M C 2.088 178.390 176.300 0.003 0.000 1.066 186 M CA 1.355 56.705 55.300 0.083 0.000 1.123 186 M CB -0.590 32.076 32.600 0.110 0.000 1.388 186 M HN 0.376 nan 8.290 nan 0.000 0.425 187 A N -0.115 122.679 122.820 -0.043 0.000 1.873 187 A HA -0.171 4.171 4.320 0.037 0.000 0.215 187 A C 2.177 179.736 177.584 -0.043 0.000 1.186 187 A CA 1.793 53.792 52.037 -0.064 0.000 0.616 187 A CB -0.579 18.373 19.000 -0.081 0.000 0.823 187 A HN 0.541 nan 8.150 nan 0.000 0.442 188 K N -0.130 120.253 120.400 -0.028 0.000 2.057 188 K HA -0.085 4.258 4.320 0.037 0.000 0.207 188 K C 2.375 178.958 176.600 -0.028 0.000 1.049 188 K CA 1.562 57.832 56.287 -0.028 0.000 0.931 188 K CB -0.231 32.258 32.500 -0.019 0.000 0.714 188 K HN 0.404 nan 8.250 nan 0.000 0.440 189 S N 1.326 117.014 115.700 -0.019 0.000 2.368 189 S HA -0.110 4.382 4.470 0.037 0.000 0.224 189 S C 1.808 176.400 174.600 -0.013 0.000 1.029 189 S CA 0.818 58.999 58.200 -0.032 0.000 0.988 189 S CB -0.188 62.990 63.200 -0.038 0.000 0.838 189 S HN 0.164 nan 8.310 nan 0.000 0.462 190 L N 2.173 123.396 121.223 -0.001 0.000 2.083 190 L HA -0.011 4.352 4.340 0.037 0.000 0.209 190 L C 2.301 179.166 176.870 -0.009 0.000 1.083 190 L CA 1.687 56.531 54.840 0.007 0.000 0.752 190 L CB -0.533 41.524 42.059 -0.004 0.000 0.899 190 L HN 0.160 nan 8.230 nan 0.000 0.433 191 R N -0.369 120.112 120.500 -0.032 0.000 2.070 191 R HA -0.190 4.173 4.340 0.037 0.000 0.233 191 R C 2.309 178.598 176.300 -0.019 0.000 1.137 191 R CA 1.840 57.914 56.100 -0.042 0.000 0.945 191 R CB -0.157 30.109 30.300 -0.055 0.000 0.845 191 R HN 0.344 nan 8.270 nan 0.000 0.430 192 K N 0.296 120.685 120.400 -0.019 0.000 2.074 192 K HA -0.161 4.182 4.320 0.037 0.000 0.209 192 K C 2.153 178.760 176.600 0.012 0.000 1.048 192 K CA 1.691 57.970 56.287 -0.013 0.000 0.926 192 K CB -0.186 32.293 32.500 -0.035 0.000 0.713 192 K HN 0.236 nan 8.250 nan 0.000 0.444 193 L N 0.399 121.638 121.223 0.028 0.000 2.072 193 L HA -0.138 4.225 4.340 0.037 0.000 0.205 193 L C 2.683 179.595 176.870 0.071 0.000 1.079 193 L CA 1.573 56.455 54.840 0.069 0.000 0.752 193 L CB -0.725 41.392 42.059 0.098 0.000 0.906 193 L HN 0.387 nan 8.230 nan 0.000 0.436 194 T N -3.595 110.997 114.554 0.063 0.000 3.044 194 T HA 0.116 4.489 4.350 0.037 0.000 0.255 194 T C 1.555 176.309 174.700 0.091 0.000 1.073 194 T CA 0.345 62.497 62.100 0.088 0.000 1.125 194 T CB 0.107 69.038 68.868 0.105 0.000 0.908 194 T HN 0.205 nan 8.240 nan 0.000 0.480 195 L N -0.186 121.069 121.223 0.053 0.000 2.840 195 L HA 0.492 4.855 4.340 0.037 0.000 0.249 195 L C 1.845 178.732 176.870 0.029 0.000 1.119 195 L CA -0.103 54.768 54.840 0.051 0.000 0.930 195 L CB 0.066 42.136 42.059 0.018 0.000 1.295 195 L HN 0.378 nan 8.230 nan 0.000 0.534 196 G N -0.554 108.256 108.800 0.018 0.000 2.666 196 G HA2 0.086 4.069 3.960 0.037 0.000 0.207 196 G HA3 0.086 4.069 3.960 0.037 0.000 0.207 196 G C -0.118 174.791 174.900 0.016 0.000 1.481 196 G CA -0.067 45.038 45.100 0.009 0.000 1.071 196 G HN 0.023 nan 8.290 nan 0.000 0.572 197 D N -0.130 120.276 120.400 0.011 0.000 2.501 197 D HA 0.251 4.913 4.640 0.037 0.000 0.224 197 D C 1.968 178.282 176.300 0.023 0.000 1.202 197 D CA 0.307 54.317 54.000 0.016 0.000 0.829 197 D CB 0.895 41.701 40.800 0.009 0.000 1.023 197 D HN 0.285 nan 8.370 nan 0.000 0.499 198 A N 0.332 123.167 122.820 0.025 0.000 1.972 198 A HA -0.017 4.325 4.320 0.037 0.000 0.219 198 A C 1.097 178.743 177.584 0.104 0.000 1.169 198 A CA 0.891 52.950 52.037 0.037 0.000 0.635 198 A CB 0.043 19.052 19.000 0.015 0.000 0.810 198 A HN 0.197 nan 8.150 nan 0.000 0.446 199 L N -1.693 119.584 121.223 0.091 0.000 2.341 199 L HA 0.654 5.017 4.340 0.037 0.000 0.267 199 L C 0.425 177.325 176.870 0.050 0.000 1.009 199 L CA -0.957 53.938 54.840 0.090 0.000 0.819 199 L CB 1.882 43.993 42.059 0.087 0.000 1.323 199 L HN 0.186 nan 8.230 nan 0.000 0.425 200 A N 0.948 123.792 122.820 0.039 0.000 2.327 200 A HA 0.470 4.813 4.320 0.037 0.000 0.255 200 A C 1.265 178.853 177.584 0.006 0.000 1.099 200 A CA 0.398 52.448 52.037 0.021 0.000 0.801 200 A CB 0.194 19.205 19.000 0.018 0.000 1.062 200 A HN 0.954 nan 8.150 nan 0.000 0.496 201 G N 0.319 109.118 108.800 -0.002 0.000 2.631 201 G HA2 -0.213 3.769 3.960 0.037 0.000 0.219 201 G HA3 -0.213 3.769 3.960 0.037 0.000 0.219 201 G C -0.635 174.246 174.900 -0.032 0.000 1.214 201 G CA 1.731 46.823 45.100 -0.013 0.000 0.785 201 G HN 0.603 nan 8.290 nan 0.000 0.596 202 P HA -0.074 nan 4.420 nan 0.000 0.215 202 P C 1.860 179.104 177.300 -0.094 0.000 1.153 202 P CA 1.426 64.488 63.100 -0.064 0.000 0.853 202 P CB -0.013 31.656 31.700 -0.051 0.000 0.788 203 Q N -0.969 118.791 119.800 -0.067 0.000 2.079 203 Q HA -0.103 4.260 4.340 0.037 0.000 0.200 203 Q C 2.309 178.261 176.000 -0.079 0.000 0.974 203 Q CA 1.383 57.139 55.803 -0.079 0.000 0.840 203 Q CB -0.778 27.945 28.738 -0.024 0.000 0.898 203 Q HN 0.143 nan 8.270 nan 0.000 0.430 204 R N 0.053 120.532 120.500 -0.035 0.000 2.091 204 R HA -0.141 4.221 4.340 0.037 0.000 0.238 204 R C 2.001 178.275 176.300 -0.043 0.000 1.136 204 R CA 1.443 57.537 56.100 -0.011 0.000 0.959 204 R CB -0.327 29.980 30.300 0.011 0.000 0.856 204 R HN 0.294 nan 8.270 nan 0.000 0.437 205 A N 0.281 123.054 122.820 -0.077 0.000 1.933 205 A HA -0.217 4.125 4.320 0.037 0.000 0.218 205 A C 2.057 179.525 177.584 -0.194 0.000 1.175 205 A CA 1.522 53.494 52.037 -0.108 0.000 0.628 205 A CB -0.531 18.405 19.000 -0.107 0.000 0.814 205 A HN 0.437 nan 8.150 nan 0.000 0.444 206 Q N -0.587 119.037 119.800 -0.294 0.000 2.079 206 Q HA -0.109 4.253 4.340 0.037 0.000 0.200 206 Q C 1.832 177.446 176.000 -0.642 0.000 0.974 206 Q CA 1.687 57.134 55.803 -0.593 0.000 0.840 206 Q CB -0.502 27.791 28.738 -0.741 0.000 0.898 206 Q HN 0.507 nan 8.270 nan 0.000 0.430 207 L N -0.674 120.377 121.223 -0.287 0.000 2.056 207 L HA -0.072 4.290 4.340 0.037 0.000 0.207 207 L C 2.047 178.962 176.870 0.075 0.000 1.078 207 L CA 1.430 56.275 54.840 0.010 0.000 0.749 207 L CB -0.666 41.449 42.059 0.093 0.000 0.901 207 L HN 0.138 nan 8.230 nan 0.000 0.433 208 V N -0.099 119.829 119.914 0.023 0.000 2.343 208 V HA -0.301 3.841 4.120 0.037 0.000 0.247 208 V C 2.318 178.438 176.094 0.043 0.000 1.051 208 V CA 1.973 64.323 62.300 0.084 0.000 1.036 208 V CB -0.725 31.139 31.823 0.067 0.000 0.654 208 V HN 0.575 nan 8.190 nan 0.000 0.451 209 D N -1.070 119.292 120.400 -0.063 0.000 2.117 209 D HA -0.215 4.448 4.640 0.037 0.000 0.197 209 D C 1.984 178.335 176.300 0.086 0.000 0.987 209 D CA 1.454 55.418 54.000 -0.061 0.000 0.829 209 D CB -0.119 40.573 40.800 -0.180 0.000 0.961 209 D HN 0.446 nan 8.370 nan 0.000 0.460 210 W N 0.655 121.969 121.300 0.025 0.000 2.358 210 W HA -0.024 4.661 4.660 0.043 0.000 0.303 210 W C 2.262 178.801 176.519 0.032 0.000 1.208 210 W CA 0.419 57.781 57.345 0.027 0.000 1.274 210 W CB -1.104 28.373 29.460 0.028 0.000 1.138 210 W HN 0.153 nan 8.180 nan 0.000 0.515 211 L N 0.150 121.544 121.223 0.284 0.000 2.046 211 L HA -0.207 4.155 4.340 0.037 0.000 0.208 211 L C 2.378 179.340 176.870 0.153 0.000 1.077 211 L CA 1.401 56.358 54.840 0.194 0.000 0.747 211 L CB -0.834 41.340 42.059 0.191 0.000 0.896 211 L HN -0.102 nan 8.230 nan 0.000 0.432 212 K N -0.066 120.421 120.400 0.145 0.000 2.147 212 K HA -0.083 4.259 4.320 0.037 0.000 0.205 212 K C 1.830 178.480 176.600 0.083 0.000 1.049 212 K CA 1.141 57.492 56.287 0.107 0.000 0.936 212 K CB -0.292 32.239 32.500 0.051 0.000 0.722 212 K HN 0.373 nan 8.250 nan 0.000 0.446 213 G N 1.056 109.915 108.800 0.099 0.000 3.088 213 G HA2 -0.114 3.868 3.960 0.037 0.000 0.212 213 G HA3 -0.114 3.868 3.960 0.037 0.000 0.212 213 G C 0.175 175.086 174.900 0.019 0.000 1.173 213 G CA -0.386 44.758 45.100 0.075 0.000 0.779 213 G HN 0.180 nan 8.290 nan 0.000 0.540 214 N N 0.850 119.560 118.700 0.017 0.000 2.407 214 N HA 0.058 4.820 4.740 0.037 0.000 0.250 214 N C 1.547 176.994 175.510 -0.105 0.000 1.236 214 N CA 1.051 54.070 53.050 -0.052 0.000 0.879 214 N CB 1.014 39.496 38.487 -0.008 0.000 1.088 214 N HN 0.032 nan 8.380 nan 0.000 0.450 215 T N -2.030 112.388 114.554 -0.227 0.000 3.054 215 T HA 0.038 4.411 4.350 0.037 0.000 0.255 215 T C 1.106 175.733 174.700 -0.120 0.000 1.035 215 T CA 0.558 62.532 62.100 -0.211 0.000 0.941 215 T CB -0.475 68.147 68.868 -0.409 0.000 1.026 215 T HN 0.549 nan 8.240 nan 0.000 0.533 216 T N -2.357 112.140 114.554 -0.095 0.000 3.054 216 T HA 0.381 4.753 4.350 0.037 0.000 0.255 216 T C 1.759 176.438 174.700 -0.034 0.000 1.035 216 T CA 0.306 62.378 62.100 -0.045 0.000 0.941 216 T CB 0.078 68.925 68.868 -0.036 0.000 1.026 216 T HN 0.331 nan 8.240 nan 0.000 0.533 217 G N 0.501 109.286 108.800 -0.025 0.000 3.189 217 G HA2 0.389 4.371 3.960 0.037 0.000 0.225 217 G HA3 0.389 4.371 3.960 0.037 0.000 0.225 217 G C 1.350 176.247 174.900 -0.005 0.000 1.159 217 G CA 0.099 45.192 45.100 -0.013 0.000 0.763 217 G HN 0.519 nan 8.290 nan 0.000 0.549 218 G N 0.814 109.611 108.800 -0.004 0.000 2.507 218 G HA2 -0.213 3.770 3.960 0.037 0.000 0.221 218 G HA3 -0.213 3.770 3.960 0.037 0.000 0.221 218 G C 1.501 176.401 174.900 -0.001 0.000 1.119 218 G CA 0.896 45.997 45.100 0.002 0.000 0.751 218 G HN 0.489 nan 8.290 nan 0.000 0.574 219 Q N -0.183 119.615 119.800 -0.003 0.000 2.219 219 Q HA 0.380 4.743 4.340 0.037 0.000 0.209 219 Q C 1.520 177.513 176.000 -0.012 0.000 0.854 219 Q CA -0.097 55.703 55.803 -0.004 0.000 0.960 219 Q CB 1.061 29.803 28.738 0.007 0.000 1.116 219 Q HN 0.383 nan 8.270 nan 0.000 0.500 220 S N -0.735 114.957 115.700 -0.014 0.000 3.997 220 S HA 0.281 4.773 4.470 0.037 0.000 0.204 220 S C 1.474 176.060 174.600 -0.023 0.000 1.001 220 S CA -0.515 57.674 58.200 -0.018 0.000 1.662 220 S CB -0.243 62.948 63.200 -0.015 0.000 0.765 220 S HN 0.144 nan 8.310 nan 0.000 0.681 221 I N 1.802 122.362 120.570 -0.018 0.000 2.145 221 I HA -0.276 3.916 4.170 0.037 0.000 0.244 221 I C 2.645 178.755 176.117 -0.012 0.000 1.075 221 I CA 1.491 62.781 61.300 -0.018 0.000 1.332 221 I CB -0.407 37.587 38.000 -0.009 0.000 1.033 221 I HN 0.362 nan 8.210 nan 0.000 0.410 222 R N 0.639 121.140 120.500 0.001 0.000 2.105 222 R HA -0.168 4.194 4.340 0.037 0.000 0.239 222 R C 2.339 178.622 176.300 -0.028 0.000 1.135 222 R CA 1.478 57.581 56.100 0.004 0.000 0.967 222 R CB -0.516 29.795 30.300 0.018 0.000 0.861 222 R HN 0.399 nan 8.270 nan 0.000 0.442 223 A N 0.451 123.252 122.820 -0.032 0.000 2.121 223 A HA -0.035 4.308 4.320 0.037 0.000 0.218 223 A C 1.947 179.489 177.584 -0.070 0.000 1.154 223 A CA 1.462 53.472 52.037 -0.045 0.000 0.679 223 A CB -0.345 18.635 19.000 -0.034 0.000 0.795 223 A HN 0.452 nan 8.150 nan 0.000 0.458 224 G N -1.018 107.735 108.800 -0.078 0.000 3.337 224 G HA2 0.464 4.447 3.960 0.037 0.000 0.246 224 G HA3 0.464 4.447 3.960 0.037 0.000 0.246 224 G C 0.178 174.982 174.900 -0.161 0.000 1.131 224 G CA -0.214 44.825 45.100 -0.102 0.000 0.773 224 G HN 0.337 nan 8.290 nan 0.000 0.544 225 L N -0.277 120.828 121.223 -0.198 0.000 2.323 225 L HA 0.474 4.837 4.340 0.037 0.000 0.265 225 L C -2.434 174.131 176.870 -0.508 0.000 1.012 225 L CA -2.438 52.163 54.840 -0.397 0.000 0.820 225 L CB 1.951 43.872 42.059 -0.230 0.000 1.334 225 L HN -0.233 nan 8.230 nan 0.000 0.427 226 P HA 0.031 nan 4.420 nan 0.000 0.265 226 P C 0.183 177.222 177.300 -0.436 0.000 1.193 226 P CA 0.019 62.697 63.100 -0.705 0.000 0.765 226 P CB 0.950 31.972 31.700 -1.131 0.000 0.823 227 A N 3.499 126.239 122.820 -0.133 0.000 2.024 227 A HA -0.219 4.123 4.320 0.037 0.000 0.220 227 A C 1.610 179.245 177.584 0.085 0.000 1.164 227 A CA 1.596 53.629 52.037 -0.006 0.000 0.643 227 A CB -1.197 17.826 19.000 0.038 0.000 0.806 227 A HN 0.772 nan 8.150 nan 0.000 0.451 228 H N -4.087 115.016 119.070 0.056 0.000 2.539 228 H HA 0.022 4.601 4.556 0.038 0.000 0.269 228 H C -0.296 175.211 175.328 0.298 0.000 0.980 228 H CA -0.395 55.741 56.048 0.147 0.000 1.152 228 H CB -0.545 29.297 29.762 0.135 0.000 1.407 228 H HN 0.476 nan 8.280 nan 0.000 0.564 229 W N 2.082 123.184 121.300 -0.331 0.000 2.181 229 W HA 0.275 4.957 4.660 0.037 0.000 0.335 229 W C 0.039 176.554 176.519 -0.006 0.000 1.310 229 W CA -0.776 56.463 57.345 -0.177 0.000 1.226 229 W CB 0.533 29.897 29.460 -0.159 0.000 1.155 229 W HN -0.214 nan 8.180 nan 0.000 0.565 230 V N 4.433 124.506 119.914 0.265 0.000 2.465 230 V HA 0.456 4.599 4.120 0.037 0.000 0.279 230 V C 0.019 176.336 176.094 0.371 0.000 1.045 230 V CA -0.779 61.661 62.300 0.234 0.000 0.938 230 V CB 1.012 32.900 31.823 0.109 0.000 0.986 230 V HN 0.255 nan 8.190 nan 0.000 0.467 231 V N 2.980 123.070 119.914 0.293 0.000 2.925 231 V HA 0.857 4.999 4.120 0.037 0.000 0.311 231 V C 0.273 176.529 176.094 0.270 0.000 1.104 231 V CA -0.443 62.036 62.300 0.299 0.000 0.954 231 V CB 2.293 34.227 31.823 0.185 0.000 1.022 231 V HN 0.970 nan 8.190 nan 0.000 0.427 232 G N 2.316 111.293 108.800 0.295 0.000 2.590 232 G HA2 0.771 4.753 3.960 0.037 0.000 0.310 232 G HA3 0.771 4.753 3.960 0.037 0.000 0.310 232 G C -1.575 173.410 174.900 0.143 0.000 1.347 232 G CA -0.266 44.974 45.100 0.234 0.000 0.963 232 G HN 0.802 nan 8.290 nan 0.000 0.494 233 D N 0.309 120.773 120.400 0.107 0.000 2.639 233 D HA 0.536 5.199 4.640 0.037 0.000 0.271 233 D C -1.478 174.860 176.300 0.064 0.000 1.254 233 D CA -0.847 53.197 54.000 0.072 0.000 0.810 233 D CB 2.467 43.297 40.800 0.049 0.000 1.351 233 D HN 0.317 nan 8.370 nan 0.000 0.427 234 K N 0.603 121.037 120.400 0.056 0.000 2.541 234 K HA 0.432 4.774 4.320 0.037 0.000 0.250 234 K C -0.735 175.892 176.600 0.044 0.000 0.950 234 K CA -0.299 56.019 56.287 0.053 0.000 0.805 234 K CB 1.517 34.062 32.500 0.076 0.000 1.166 234 K HN 0.606 nan 8.250 nan 0.000 0.430 235 T N -0.186 114.376 114.554 0.014 0.000 2.862 235 T HA 0.851 5.223 4.350 0.037 0.000 0.276 235 T C 0.310 174.991 174.700 -0.032 0.000 0.974 235 T CA -0.690 61.404 62.100 -0.011 0.000 0.966 235 T CB 1.547 70.382 68.868 -0.056 0.000 1.072 235 T HN 0.576 nan 8.240 nan 0.000 0.538 236 G N -1.168 107.584 108.800 -0.080 0.000 2.746 236 G HA2 0.683 4.665 3.960 0.037 0.000 0.297 236 G HA3 0.683 4.665 3.960 0.037 0.000 0.297 236 G C -1.560 173.171 174.900 -0.282 0.000 1.426 236 G CA -0.655 44.366 45.100 -0.132 0.000 0.989 236 G HN 1.109 nan 8.290 nan 0.000 0.520 237 A N 0.306 122.868 122.820 -0.429 0.000 2.497 237 A HA 0.762 5.105 4.320 0.037 0.000 0.280 237 A C -0.087 177.226 177.584 -0.451 0.000 1.065 237 A CA -0.148 51.369 52.037 -0.866 0.000 0.781 237 A CB 0.210 18.209 19.000 -1.668 0.000 1.289 237 A HN 2.165 nan 8.150 nan 0.000 0.415 241 Y N 0.723 121.036 120.300 0.022 0.000 3.589 241 Y HA -0.110 4.462 4.550 0.037 0.000 0.218 241 Y C 1.348 177.255 175.900 0.011 0.000 1.234 241 Y CA 1.306 59.400 58.100 -0.010 0.000 1.576 241 Y CB -1.690 36.752 38.460 -0.030 0.000 1.487 241 Y HN 0.850 nan 8.280 nan 0.000 0.616 242 G N -0.009 108.863 108.800 0.119 0.000 2.296 242 G HA2 -0.344 3.638 3.960 0.037 0.000 0.282 242 G HA3 -0.344 3.638 3.960 0.037 0.000 0.282 242 G C 0.243 175.362 174.900 0.366 0.000 1.014 242 G CA 0.617 45.841 45.100 0.206 0.000 0.812 242 G HN 0.573 nan 8.290 nan 0.000 0.508 243 T N 1.462 116.214 114.554 0.330 0.000 2.817 243 T HA 0.452 4.825 4.350 0.037 0.000 0.295 243 T C 0.508 175.332 174.700 0.208 0.000 0.958 243 T CA 0.894 63.121 62.100 0.212 0.000 1.157 243 T CB 0.872 69.818 68.868 0.130 0.000 0.898 243 T HN 0.301 nan 8.240 nan 0.000 0.536 244 T N 5.726 120.424 114.554 0.241 0.000 2.847 244 T HA 0.457 4.829 4.350 0.037 0.000 0.291 244 T C -0.209 174.587 174.700 0.160 0.000 0.998 244 T CA -1.016 61.174 62.100 0.149 0.000 0.967 244 T CB 0.746 69.781 68.868 0.278 0.000 0.954 244 T HN 0.424 nan 8.240 nan 0.000 0.441 245 N N 2.072 120.816 118.700 0.073 0.000 2.453 245 N HA 0.753 5.515 4.740 0.037 0.000 0.290 245 N C -1.424 174.159 175.510 0.121 0.000 1.250 245 N CA -0.693 52.467 53.050 0.183 0.000 0.815 245 N CB 2.140 40.749 38.487 0.202 0.000 1.381 245 N HN 0.597 nan 8.380 nan 0.000 0.510 246 D N 0.168 120.659 120.400 0.152 0.000 2.812 246 D HA 0.370 5.032 4.640 0.037 0.000 0.210 246 D C -1.369 174.937 176.300 0.011 0.000 1.260 246 D CA -0.453 53.584 54.000 0.063 0.000 0.817 246 D CB 1.082 41.893 40.800 0.019 0.000 1.694 246 D HN 0.497 nan 8.370 nan 0.000 0.530 247 I N -0.078 120.502 120.570 0.015 0.000 2.545 247 I HA 1.017 5.209 4.170 0.037 0.000 0.292 247 I C -1.043 175.068 176.117 -0.010 0.000 1.040 247 I CA -0.746 60.532 61.300 -0.036 0.000 1.068 247 I CB 1.963 39.957 38.000 -0.011 0.000 1.251 247 I HN 0.451 nan 8.210 nan 0.000 0.424 248 A N 4.592 127.390 122.820 -0.038 0.000 2.610 248 A HA 0.806 5.148 4.320 0.037 0.000 0.291 248 A C -1.590 175.942 177.584 -0.086 0.000 1.086 248 A CA -0.655 51.367 52.037 -0.024 0.000 0.677 248 A CB 1.910 20.910 19.000 -0.001 0.000 1.278 248 A HN 0.572 nan 8.150 nan 0.000 0.414 249 V N 1.280 121.128 119.914 -0.109 0.000 2.417 249 V HA 0.536 4.678 4.120 0.037 0.000 0.291 249 V C -0.597 175.255 176.094 -0.403 0.000 1.024 249 V CA -0.131 61.962 62.300 -0.345 0.000 0.861 249 V CB 1.146 32.705 31.823 -0.440 0.000 0.985 249 V HN 0.638 nan 8.190 nan 0.000 0.436 250 I N 3.867 124.144 120.570 -0.490 0.000 2.465 250 I HA 0.405 4.598 4.170 0.037 0.000 0.291 250 I C -0.812 175.033 176.117 -0.453 0.000 1.014 250 I CA -0.334 60.809 61.300 -0.263 0.000 1.093 250 I CB 1.970 39.926 38.000 -0.074 0.000 1.267 250 I HN 0.527 nan 8.210 nan 0.000 0.431 251 W N 7.564 128.780 121.300 -0.139 0.000 2.298 251 W HA 0.345 5.027 4.660 0.036 0.000 0.327 251 W C -2.586 173.658 176.519 -0.458 0.000 0.988 251 W CA -1.580 55.629 57.345 -0.228 0.000 1.448 251 W CB 1.334 30.714 29.460 -0.134 0.000 1.243 251 W HN 0.177 nan 8.180 nan 0.000 0.388 255 D N 1.236 121.620 120.400 -0.027 0.000 2.358 255 D HA 0.127 4.790 4.640 0.037 0.000 0.224 255 D C 0.095 176.381 176.300 -0.024 0.000 1.123 255 D CA -0.034 53.960 54.000 -0.010 0.000 0.833 255 D CB 0.108 40.911 40.800 0.004 0.000 0.946 255 D HN 0.062 nan 8.370 nan 0.000 0.505 256 R N 0.180 120.636 120.500 -0.074 0.000 2.596 256 R HA 0.649 5.012 4.340 0.037 0.000 0.267 256 R C 0.159 176.410 176.300 -0.083 0.000 1.026 256 R CA -0.868 55.179 56.100 -0.087 0.000 1.087 256 R CB 0.960 31.177 30.300 -0.139 0.000 1.132 256 R HN 0.065 nan 8.270 nan 0.000 0.531 257 A N 3.285 126.056 122.820 -0.082 0.000 2.565 257 A HA 0.122 4.464 4.320 0.037 0.000 0.237 257 A C -1.872 175.602 177.584 -0.183 0.000 1.053 257 A CA -0.781 51.202 52.037 -0.089 0.000 0.755 257 A CB -0.533 18.419 19.000 -0.081 0.000 0.980 257 A HN 0.428 nan 8.150 nan 0.000 0.506 258 P HA 0.249 nan 4.420 nan 0.000 0.269 258 P C -0.845 176.212 177.300 -0.405 0.000 1.215 258 P CA 0.220 62.996 63.100 -0.541 0.000 0.780 258 P CB 0.541 31.678 31.700 -0.939 0.000 0.898 259 L N 1.493 122.461 121.223 -0.425 0.000 2.334 259 L HA 0.517 4.880 4.340 0.037 0.000 0.276 259 L C -0.065 176.633 176.870 -0.286 0.000 1.014 259 L CA -1.274 53.399 54.840 -0.278 0.000 0.815 259 L CB 2.062 44.002 42.059 -0.199 0.000 1.268 259 L HN 0.073 nan 8.230 nan 0.000 0.428 260 V N 3.844 123.635 119.914 -0.205 0.000 2.384 260 V HA 0.449 4.592 4.120 0.037 0.000 0.287 260 V C -0.498 175.518 176.094 -0.131 0.000 1.020 260 V CA -0.456 61.737 62.300 -0.177 0.000 0.850 260 V CB 1.862 33.597 31.823 -0.147 0.000 0.987 260 V HN 0.439 nan 8.190 nan 0.000 0.436 261 L N 6.498 127.648 121.223 -0.121 0.000 2.385 261 L HA 0.794 5.156 4.340 0.037 0.000 0.273 261 L C -0.810 175.978 176.870 -0.137 0.000 0.990 261 L CA -0.170 54.604 54.840 -0.110 0.000 0.821 261 L CB 2.130 44.140 42.059 -0.081 0.000 1.279 261 L HN 0.404 nan 8.230 nan 0.000 0.412 262 V N 3.289 123.091 119.914 -0.187 0.000 2.444 262 V HA 0.634 4.777 4.120 0.037 0.000 0.294 262 V C -0.384 175.510 176.094 -0.334 0.000 1.022 262 V CA -0.256 61.851 62.300 -0.321 0.000 0.850 262 V CB 1.988 33.544 31.823 -0.445 0.000 0.992 262 V HN 0.868 nan 8.190 nan 0.000 0.426 263 T N 1.950 116.327 114.554 -0.295 0.000 2.864 263 T HA 0.674 5.047 4.350 0.037 0.000 0.299 263 T C -1.149 173.516 174.700 -0.059 0.000 1.011 263 T CA -0.588 61.408 62.100 -0.174 0.000 0.975 263 T CB 0.697 69.516 68.868 -0.080 0.000 0.962 263 T HN 0.265 nan 8.240 nan 0.000 0.448 264 Y N 2.508 122.682 120.300 -0.210 0.000 2.409 264 Y HA 0.809 5.382 4.550 0.040 0.000 0.339 264 Y C -0.640 175.215 175.900 -0.075 0.000 1.033 264 Y CA -2.401 55.542 58.100 -0.261 0.000 1.094 264 Y CB 1.956 39.997 38.460 -0.699 0.000 1.210 264 Y HN 0.818 nan 8.280 nan 0.000 0.456 265 F N 1.260 121.283 119.950 0.123 0.000 2.604 265 F HA 0.552 5.102 4.527 0.037 0.000 0.316 265 F C -1.040 174.908 175.800 0.246 0.000 1.136 265 F CA -0.387 57.733 58.000 0.200 0.000 0.989 265 F CB 1.920 40.999 39.000 0.131 0.000 1.258 265 F HN 0.400 nan 8.300 nan 0.000 0.451 266 T N 4.426 118.713 114.554 -0.446 0.000 2.883 266 T HA 0.609 4.982 4.350 0.037 0.000 0.301 266 T C -1.391 172.977 174.700 -0.554 0.000 1.158 266 T CA -0.324 61.570 62.100 -0.344 0.000 1.007 266 T CB 1.843 70.676 68.868 -0.059 0.000 1.186 266 T HN 0.770 nan 8.240 nan 0.000 0.499 267 Q N 1.698 121.346 119.800 -0.254 0.000 2.445 267 Q HA 0.408 4.770 4.340 0.037 0.000 0.281 267 Q C -1.902 174.114 176.000 0.027 0.000 1.101 267 Q CA -2.152 53.561 55.803 -0.150 0.000 0.833 267 Q CB 1.795 30.485 28.738 -0.081 0.000 1.416 267 Q HN 0.323 nan 8.270 nan 0.000 0.451 268 P HA -0.119 nan 4.420 nan 0.000 0.217 268 P C -0.676 176.726 177.300 0.170 0.000 1.151 268 P CA 1.101 64.254 63.100 0.088 0.000 0.828 268 P CB 0.373 32.098 31.700 0.041 0.000 0.788 269 Q N -0.132 119.715 119.800 0.079 0.000 2.274 269 Q HA 0.134 4.497 4.340 0.037 0.000 0.256 269 Q C 1.250 177.108 176.000 -0.236 0.000 0.927 269 Q CA -0.204 55.580 55.803 -0.033 0.000 0.939 269 Q CB 0.359 29.060 28.738 -0.062 0.000 1.201 269 Q HN -0.000 nan 8.270 nan 0.000 0.426 270 Q N 2.361 121.795 119.800 -0.611 0.000 2.181 270 Q HA -0.202 4.160 4.340 0.037 0.000 0.205 270 Q C -0.022 175.634 176.000 -0.573 0.000 0.980 270 Q CA 1.843 56.902 55.803 -1.239 0.000 0.862 270 Q CB 0.302 28.423 28.738 -1.029 0.000 0.905 270 Q HN 0.862 nan 8.270 nan 0.000 0.429 271 D N -0.952 119.239 120.400 -0.348 0.000 2.427 271 D HA 0.206 4.868 4.640 0.037 0.000 0.224 271 D C -0.051 176.109 176.300 -0.233 0.000 1.157 271 D CA 0.061 53.904 54.000 -0.262 0.000 0.828 271 D CB -0.274 40.404 40.800 -0.203 0.000 0.974 271 D HN 0.187 nan 8.370 nan 0.000 0.498 272 A N 0.879 123.580 122.820 -0.199 0.000 2.466 272 A HA 0.241 4.584 4.320 0.037 0.000 0.238 272 A C 0.658 178.107 177.584 -0.226 0.000 1.074 272 A CA -0.152 51.801 52.037 -0.141 0.000 0.774 272 A CB 0.550 19.518 19.000 -0.053 0.000 1.015 272 A HN 0.011 nan 8.150 nan 0.000 0.498 273 K N 0.728 121.021 120.400 -0.178 0.000 2.154 273 K HA 0.159 4.501 4.320 0.037 0.000 0.264 273 K C -0.266 176.282 176.600 -0.087 0.000 1.008 273 K CA -0.237 55.895 56.287 -0.258 0.000 0.937 273 K CB 0.468 32.883 32.500 -0.141 0.000 1.002 273 K HN 0.711 nan 8.250 nan 0.000 0.469 274 W N 1.725 123.051 121.300 0.044 0.000 2.158 274 W HA 0.120 4.796 4.660 0.026 0.000 0.339 274 W C 0.691 177.265 176.519 0.092 0.000 1.294 274 W CA -0.264 57.128 57.345 0.078 0.000 1.231 274 W CB 0.077 29.560 29.460 0.039 0.000 1.143 274 W HN 0.149 nan 8.180 nan 0.000 0.571 275 R N 2.288 123.016 120.500 0.380 0.000 2.651 275 R HA 0.135 4.497 4.340 0.037 0.000 0.282 275 R C 0.973 177.325 176.300 0.086 0.000 1.565 275 R CA -0.476 55.738 56.100 0.189 0.000 1.661 275 R CB 0.335 30.722 30.300 0.145 0.000 1.189 275 R HN 0.512 nan 8.270 nan 0.000 0.621 276 K N 0.610 121.065 120.400 0.092 0.000 2.209 276 K HA -0.153 4.190 4.320 0.037 0.000 0.204 276 K C 1.225 177.812 176.600 -0.021 0.000 1.048 276 K CA 1.665 57.970 56.287 0.030 0.000 0.940 276 K CB 0.272 32.791 32.500 0.031 0.000 0.729 276 K HN 0.391 nan 8.250 nan 0.000 0.451 277 D N 0.748 121.132 120.400 -0.025 0.000 2.218 277 D HA -0.132 4.530 4.640 0.037 0.000 0.204 277 D C 1.777 178.012 176.300 -0.109 0.000 0.976 277 D CA 0.885 54.852 54.000 -0.055 0.000 0.853 277 D CB -0.382 40.395 40.800 -0.039 0.000 0.939 277 D HN -0.008 nan 8.370 nan 0.000 0.481 278 V N 1.055 120.862 119.914 -0.178 0.000 2.427 278 V HA -0.178 3.964 4.120 0.037 0.000 0.248 278 V C 2.773 178.726 176.094 -0.235 0.000 1.051 278 V CA 0.984 63.103 62.300 -0.302 0.000 1.048 278 V CB -0.447 30.969 31.823 -0.678 0.000 0.666 278 V HN 0.209 nan 8.190 nan 0.000 0.456 279 L N 0.060 121.186 121.223 -0.163 0.000 2.093 279 L HA -0.096 4.266 4.340 0.037 0.000 0.208 279 L C 2.748 179.566 176.870 -0.085 0.000 1.085 279 L CA 1.454 56.235 54.840 -0.099 0.000 0.755 279 L CB -0.885 41.148 42.059 -0.042 0.000 0.904 279 L HN 0.353 nan 8.230 nan 0.000 0.435 280 A N 0.340 123.113 122.820 -0.078 0.000 1.902 280 A HA -0.140 4.203 4.320 0.037 0.000 0.217 280 A C 2.554 180.089 177.584 -0.082 0.000 1.181 280 A CA 1.722 53.717 52.037 -0.069 0.000 0.623 280 A CB -0.611 18.354 19.000 -0.059 0.000 0.818 280 A HN 0.388 nan 8.150 nan 0.000 0.443 281 A N -0.184 122.578 122.820 -0.097 0.000 1.898 281 A HA 0.196 4.539 4.320 0.037 0.000 0.216 281 A C 2.495 180.017 177.584 -0.104 0.000 1.181 281 A CA 1.978 53.956 52.037 -0.100 0.000 0.620 281 A CB -0.975 17.958 19.000 -0.112 0.000 0.819 281 A HN 1.029 nan 8.150 nan 0.000 0.442 282 A N -0.107 122.642 122.820 -0.119 0.000 1.902 282 A HA 0.171 4.514 4.320 0.037 0.000 0.217 282 A C 2.494 180.028 177.584 -0.085 0.000 1.181 282 A CA 2.042 54.009 52.037 -0.117 0.000 0.623 282 A CB -0.976 17.948 19.000 -0.126 0.000 0.818 282 A HN 1.012 nan 8.150 nan 0.000 0.443 283 A N -0.049 122.727 122.820 -0.072 0.000 1.877 283 A HA -0.179 4.163 4.320 0.037 0.000 0.216 283 A C 2.144 179.702 177.584 -0.044 0.000 1.186 283 A CA 2.051 54.059 52.037 -0.049 0.000 0.620 283 A CB -0.496 18.479 19.000 -0.042 0.000 0.822 283 A HN 0.567 nan 8.150 nan 0.000 0.443 284 K N -0.255 120.106 120.400 -0.065 0.000 2.057 284 K HA -0.118 4.225 4.320 0.037 0.000 0.207 284 K C 1.850 178.419 176.600 -0.051 0.000 1.049 284 K CA 1.662 57.906 56.287 -0.073 0.000 0.931 284 K CB -0.352 32.097 32.500 -0.085 0.000 0.714 284 K HN 0.491 nan 8.250 nan 0.000 0.440 285 I N 1.168 121.705 120.570 -0.055 0.000 2.163 285 I HA -0.272 3.920 4.170 0.037 0.000 0.243 285 I C 2.240 178.340 176.117 -0.028 0.000 1.085 285 I CA 1.554 62.826 61.300 -0.048 0.000 1.347 285 I CB -0.237 37.721 38.000 -0.069 0.000 1.044 285 I HN 0.179 nan 8.210 nan 0.000 0.408 286 V N -2.460 117.439 119.914 -0.025 0.000 3.235 286 V HA -0.021 4.122 4.120 0.037 0.000 0.259 286 V C 2.003 178.110 176.094 0.022 0.000 1.133 286 V CA 1.489 63.785 62.300 -0.007 0.000 1.128 286 V CB -0.818 30.995 31.823 -0.017 0.000 0.757 286 V HN 0.558 nan 8.190 nan 0.000 0.469 287 T N -2.785 111.796 114.554 0.045 0.000 3.022 287 T HA 0.177 4.550 4.350 0.037 0.000 0.250 287 T C 0.774 175.570 174.700 0.161 0.000 1.060 287 T CA 0.143 62.321 62.100 0.130 0.000 1.013 287 T CB -0.240 68.764 68.868 0.228 0.000 0.982 287 T HN 0.604 nan 8.240 nan 0.000 0.508 288 E N 1.180 121.419 120.200 0.066 0.000 2.480 288 E HA 0.323 4.695 4.350 0.037 0.000 0.258 288 E C 1.210 177.863 176.600 0.089 0.000 0.984 288 E CA 0.945 57.375 56.400 0.050 0.000 0.930 288 E CB -0.400 29.300 29.700 0.001 0.000 0.936 288 E HN 0.598 nan 8.360 nan 0.000 0.466 289 G N 3.599 112.475 108.800 0.127 0.000 2.176 289 G HA2 -0.214 3.768 3.960 0.037 0.000 0.253 289 G HA3 -0.214 3.768 3.960 0.037 0.000 0.253 289 G C 0.127 175.102 174.900 0.126 0.000 0.979 289 G CA 0.234 45.402 45.100 0.113 0.000 0.641 289 G HN 0.444 nan 8.290 nan 0.000 0.530 290 K N 0.000 120.514 120.400 0.189 0.000 2.780 290 K HA 0.000 4.342 4.320 0.037 0.000 0.191 290 K CA 0.000 56.340 56.287 0.088 0.000 0.838 290 K CB 0.000 32.536 32.500 0.060 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543