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 3hfg_1_A DATA FIRST_RESID 26 DATA SEQUENCE EFRPEMLQGK KVIVTGASKG IGREMAYHLA KMGAHVVVTA RSKETLQKVV DATA SEQUENCE SHCLELGAAS AHYIAGTMED MTFAEQFVAQ AGKLMGGLDM LILNHITNTS DATA SEQUENCE LNLFHDDIHH VRKSMEVNFL SYVVLTVAAL PMLKQSNGSI VVVSSLAGKV DATA SEQUENCE AYPMVAAYSA SKFALDGFFS SIRKEYSVSR VNVSITLCVL GLIDTETAMK DATA SEQUENCE AVSGIVHMQA APKEECALEI IKGGALRQEE VYYDSSLWTT LLIRNPSRKI DATA SEQUENCE LEFLYSTS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 26 E C 0.000 176.655 176.600 0.091 0.000 1.382 26 E CA 0.000 56.445 56.400 0.075 0.000 0.976 26 E CB 0.000 29.740 29.700 0.067 0.000 0.812 27 F N 4.074 124.028 119.950 0.007 0.000 2.471 27 F HA 0.278 4.811 4.527 0.010 0.000 0.353 27 F C 0.102 175.907 175.800 0.008 0.000 1.113 27 F CA 0.313 58.316 58.000 0.005 0.000 1.262 27 F CB 0.484 39.484 39.000 -0.001 0.000 1.146 27 F HN -0.156 nan 8.300 nan 0.000 0.578 28 R N 4.759 124.560 120.500 -1.165 0.000 2.522 28 R HA 0.333 4.678 4.340 0.009 0.000 0.273 28 R C -2.948 172.733 176.300 -1.031 0.000 1.133 28 R CA -1.800 53.821 56.100 -0.799 0.000 0.969 28 R CB 1.041 31.137 30.300 -0.340 0.000 1.235 28 R HN 0.242 nan 8.270 nan 0.000 0.433 29 P HA -0.201 nan 4.420 nan 0.000 0.218 29 P C 0.105 177.298 177.300 -0.179 0.000 1.146 29 P CA 1.279 64.234 63.100 -0.242 0.000 0.820 29 P CB 0.238 31.939 31.700 0.001 0.000 0.778 30 E N -1.752 118.331 120.200 -0.195 0.000 2.515 30 E HA -0.064 4.291 4.350 0.009 0.000 0.201 30 E C 1.691 178.225 176.600 -0.110 0.000 1.071 30 E CA 0.685 57.016 56.400 -0.115 0.000 0.880 30 E CB -0.830 28.812 29.700 -0.097 0.000 0.828 30 E HN 0.352 nan 8.360 nan 0.000 0.540 31 M N -0.386 119.108 119.600 -0.176 0.000 2.319 31 M HA -0.052 4.433 4.480 0.009 0.000 0.265 31 M C 0.922 177.216 176.300 -0.009 0.000 1.068 31 M CA 0.785 56.024 55.300 -0.103 0.000 1.118 31 M CB 0.239 32.752 32.600 -0.145 0.000 1.395 31 M HN 0.132 nan 8.290 nan 0.000 0.435 32 L N -0.365 120.868 121.223 0.015 0.000 2.554 32 L HA 0.125 4.470 4.340 0.009 0.000 0.225 32 L C 0.991 177.887 176.870 0.044 0.000 1.104 32 L CA 0.576 55.452 54.840 0.060 0.000 0.866 32 L CB -0.935 41.186 42.059 0.104 0.000 1.047 32 L HN 0.349 nan 8.230 nan 0.000 0.468 33 Q N 1.042 120.852 119.800 0.016 0.000 2.388 33 Q HA 0.108 4.453 4.340 0.009 0.000 0.302 33 Q C 1.032 177.053 176.000 0.036 0.000 1.149 33 Q CA 0.914 56.723 55.803 0.010 0.000 1.014 33 Q CB -0.014 28.719 28.738 -0.008 0.000 1.072 33 Q HN 0.515 nan 8.270 nan 0.000 0.395 34 G N 3.483 112.314 108.800 0.051 0.000 2.147 34 G HA2 -0.225 3.740 3.960 0.009 0.000 0.244 34 G HA3 -0.225 3.740 3.960 0.009 0.000 0.244 34 G C -0.375 174.645 174.900 0.201 0.000 1.005 34 G CA -0.087 45.110 45.100 0.162 0.000 0.713 34 G HN 0.498 nan 8.290 nan 0.000 0.515 35 K N 0.568 121.052 120.400 0.142 0.000 2.227 35 K HA 0.320 4.646 4.320 0.009 0.000 0.280 35 K C 0.473 177.160 176.600 0.145 0.000 1.041 35 K CA -0.413 55.943 56.287 0.115 0.000 0.905 35 K CB 1.229 33.778 32.500 0.082 0.000 1.068 35 K HN 0.312 nan 8.250 nan 0.000 0.470 36 K N 1.921 122.380 120.400 0.099 0.000 2.310 36 K HA 0.233 4.558 4.320 0.009 0.000 0.290 36 K C -0.363 176.278 176.600 0.069 0.000 1.077 36 K CA -0.290 56.047 56.287 0.083 0.000 0.922 36 K CB 0.730 33.227 32.500 -0.005 0.000 1.057 36 K HN 0.169 nan 8.250 nan 0.000 0.479 37 V N 5.155 125.123 119.914 0.090 0.000 2.588 37 V HA 0.405 4.531 4.120 0.009 0.000 0.304 37 V C -0.238 175.908 176.094 0.085 0.000 1.042 37 V CA -0.885 61.462 62.300 0.078 0.000 0.877 37 V CB 1.785 33.659 31.823 0.085 0.000 0.996 37 V HN 0.639 nan 8.190 nan 0.000 0.425 38 I N 4.208 124.828 120.570 0.082 0.000 2.359 38 I HA 0.521 4.697 4.170 0.009 0.000 0.294 38 I C -0.775 175.411 176.117 0.115 0.000 0.987 38 I CA -0.693 60.685 61.300 0.131 0.000 1.225 38 I CB 1.981 40.078 38.000 0.162 0.000 1.366 38 I HN 0.291 nan 8.210 nan 0.000 0.466 39 V N 4.779 124.772 119.914 0.130 0.000 2.444 39 V HA 0.362 4.487 4.120 0.009 0.000 0.294 39 V C 0.259 176.395 176.094 0.070 0.000 1.022 39 V CA -0.613 61.733 62.300 0.077 0.000 0.850 39 V CB 1.767 33.626 31.823 0.060 0.000 0.992 39 V HN 0.855 nan 8.190 nan 0.000 0.426 40 T N 0.605 115.176 114.554 0.028 0.000 2.927 40 T HA 0.604 4.959 4.350 0.009 0.000 0.281 40 T C 0.978 175.709 174.700 0.051 0.000 0.998 40 T CA 0.165 62.258 62.100 -0.011 0.000 1.019 40 T CB 1.491 70.332 68.868 -0.044 0.000 1.061 40 T HN 1.925 nan 8.240 nan 0.000 0.518 41 G N 0.222 109.048 108.800 0.044 0.000 2.395 41 G HA2 -0.013 3.953 3.960 0.009 0.000 0.300 41 G HA3 -0.013 3.953 3.960 0.009 0.000 0.300 41 G C 0.633 175.552 174.900 0.030 0.000 0.998 41 G CA 0.123 45.271 45.100 0.080 0.000 1.046 41 G HN 1.529 nan 8.290 nan 0.000 0.513 42 A N -0.210 122.612 122.820 0.004 0.000 2.379 42 A HA 0.569 4.894 4.320 0.009 0.000 0.236 42 A C 2.182 179.731 177.584 -0.059 0.000 1.272 42 A CA 1.353 53.374 52.037 -0.026 0.000 0.886 42 A CB -0.102 18.896 19.000 -0.003 0.000 0.962 42 A HN 1.573 nan 8.150 nan 0.000 0.504 43 S N -0.556 115.118 115.700 -0.043 0.000 2.470 43 S HA 0.162 4.637 4.470 0.009 0.000 0.225 43 S C 0.742 175.302 174.600 -0.067 0.000 1.006 43 S CA 0.423 58.589 58.200 -0.057 0.000 0.934 43 S CB 0.052 63.222 63.200 -0.050 0.000 0.778 43 S HN 0.509 nan 8.310 nan 0.000 0.517 44 K N -0.964 119.401 120.400 -0.059 0.000 2.250 44 K HA 0.624 4.949 4.320 0.009 0.000 0.261 44 K C 0.856 177.422 176.600 -0.056 0.000 1.047 44 K CA -0.678 55.577 56.287 -0.054 0.000 0.884 44 K CB 0.048 32.534 32.500 -0.023 0.000 1.476 44 K HN 0.090 nan 8.250 nan 0.000 0.445 45 G N 1.072 109.849 108.800 -0.037 0.000 2.660 45 G HA2 -0.349 3.617 3.960 0.009 0.000 0.338 45 G HA3 -0.349 3.617 3.960 0.009 0.000 0.338 45 G C 0.917 175.794 174.900 -0.039 0.000 1.336 45 G CA 1.104 46.190 45.100 -0.023 0.000 0.990 45 G HN 0.564 nan 8.290 nan 0.000 0.537 46 I N 1.753 122.313 120.570 -0.017 0.000 2.439 46 I HA 0.031 4.206 4.170 0.009 0.000 0.251 46 I C 3.058 179.152 176.117 -0.038 0.000 1.139 46 I CA 1.424 62.711 61.300 -0.022 0.000 1.438 46 I CB -0.691 37.305 38.000 -0.006 0.000 1.085 46 I HN 0.578 nan 8.210 nan 0.000 0.427 47 G N 0.875 109.657 108.800 -0.031 0.000 2.459 47 G HA2 -0.307 3.658 3.960 0.009 0.000 0.217 47 G HA3 -0.307 3.658 3.960 0.009 0.000 0.217 47 G C 1.762 176.596 174.900 -0.110 0.000 1.183 47 G CA 0.885 45.962 45.100 -0.039 0.000 0.776 47 G HN 0.275 nan 8.290 nan 0.000 0.552 48 R N 0.149 120.543 120.500 -0.176 0.000 2.096 48 R HA -0.116 4.229 4.340 0.009 0.000 0.240 48 R C 2.467 178.432 176.300 -0.558 0.000 1.139 48 R CA 1.723 57.587 56.100 -0.394 0.000 0.952 48 R CB -0.157 29.931 30.300 -0.352 0.000 0.854 48 R HN 0.239 nan 8.270 nan 0.000 0.436 49 E N 0.256 120.293 120.200 -0.271 0.000 2.106 49 E HA -0.193 4.162 4.350 0.009 0.000 0.192 49 E C 2.014 178.651 176.600 0.061 0.000 0.984 49 E CA 1.322 57.660 56.400 -0.103 0.000 0.806 49 E CB -0.180 29.535 29.700 0.024 0.000 0.750 49 E HN 0.497 nan 8.360 nan 0.000 0.458 50 M N 0.158 119.772 119.600 0.025 0.000 2.132 50 M HA -0.100 4.386 4.480 0.009 0.000 0.263 50 M C 2.403 178.759 176.300 0.093 0.000 1.065 50 M CA 1.411 56.760 55.300 0.081 0.000 1.122 50 M CB -0.342 32.267 32.600 0.015 0.000 1.365 50 M HN 0.062 nan 8.290 nan 0.000 0.411 51 A N 0.121 122.944 122.820 0.004 0.000 1.892 51 A HA -0.211 4.114 4.320 0.009 0.000 0.218 51 A C 1.856 179.559 177.584 0.199 0.000 1.188 51 A CA 1.693 53.764 52.037 0.058 0.000 0.631 51 A CB -1.121 17.870 19.000 -0.015 0.000 0.822 51 A HN 0.454 nan 8.150 nan 0.000 0.447 52 Y N -0.181 120.149 120.300 0.050 0.000 2.181 52 Y HA -0.189 4.366 4.550 0.010 0.000 0.288 52 Y C 2.633 178.523 175.900 -0.016 0.000 1.146 52 Y CA 0.948 59.056 58.100 0.015 0.000 1.164 52 Y CB -1.252 37.179 38.460 -0.048 0.000 0.982 52 Y HN 0.479 nan 8.280 nan 0.000 0.515 53 H N -0.356 118.829 119.070 0.192 0.000 2.321 53 H HA -0.109 4.452 4.556 0.009 0.000 0.300 53 H C 2.376 177.770 175.328 0.111 0.000 1.087 53 H CA 1.677 57.798 56.048 0.121 0.000 1.319 53 H CB -0.471 29.332 29.762 0.069 0.000 1.379 53 H HN 0.294 nan 8.280 nan 0.000 0.501 54 L N 0.163 121.524 121.223 0.230 0.000 2.191 54 L HA -0.129 4.216 4.340 0.009 0.000 0.212 54 L C 2.730 179.672 176.870 0.119 0.000 1.103 54 L CA 0.889 55.823 54.840 0.157 0.000 0.769 54 L CB -0.313 41.823 42.059 0.129 0.000 0.908 54 L HN 0.203 nan 8.230 nan 0.000 0.438 55 A N -0.312 122.585 122.820 0.129 0.000 2.072 55 A HA -0.091 4.234 4.320 0.009 0.000 0.216 55 A C 2.221 179.831 177.584 0.043 0.000 1.156 55 A CA 0.849 52.936 52.037 0.083 0.000 0.701 55 A CB -0.130 18.941 19.000 0.119 0.000 0.816 55 A HN 0.317 nan 8.150 nan 0.000 0.458 56 K N -0.650 119.786 120.400 0.060 0.000 2.305 56 K HA 0.147 4.473 4.320 0.009 0.000 0.199 56 K C 1.289 177.914 176.600 0.042 0.000 1.047 56 K CA 0.963 57.271 56.287 0.035 0.000 0.976 56 K CB -0.094 32.430 32.500 0.040 0.000 0.765 56 K HN 0.479 nan 8.250 nan 0.000 0.474 57 M N -0.001 119.640 119.600 0.068 0.000 2.561 57 M HA 0.146 4.631 4.480 0.009 0.000 0.238 57 M C 0.546 176.858 176.300 0.020 0.000 1.131 57 M CA 0.302 55.636 55.300 0.056 0.000 1.046 57 M CB 0.588 33.247 32.600 0.099 0.000 1.532 57 M HN 0.293 nan 8.290 nan 0.000 0.497 58 G N 1.707 110.508 108.800 0.001 0.000 2.246 58 G HA2 -0.181 3.784 3.960 0.009 0.000 0.273 58 G HA3 -0.181 3.784 3.960 0.009 0.000 0.273 58 G C 0.103 174.964 174.900 -0.065 0.000 1.055 58 G CA 0.117 45.191 45.100 -0.045 0.000 0.851 58 G HN 0.698 nan 8.290 nan 0.000 0.500 59 A N 0.093 122.901 122.820 -0.019 0.000 2.332 59 A HA 0.639 4.964 4.320 0.009 0.000 0.258 59 A C 0.528 178.076 177.584 -0.059 0.000 1.087 59 A CA -0.431 51.609 52.037 0.006 0.000 0.802 59 A CB 0.345 19.386 19.000 0.068 0.000 1.042 59 A HN 0.500 nan 8.150 nan 0.000 0.489 60 H N 0.100 119.195 119.070 0.042 0.000 2.690 60 H HA 0.420 4.981 4.556 0.008 0.000 0.314 60 H C -0.808 174.553 175.328 0.056 0.000 1.069 60 H CA 0.255 56.330 56.048 0.045 0.000 1.436 60 H CB 1.018 30.804 29.762 0.039 0.000 1.462 60 H HN 0.299 nan 8.280 nan 0.000 0.511 61 V N 4.622 124.634 119.914 0.163 0.000 2.638 61 V HA 0.226 4.351 4.120 0.009 0.000 0.306 61 V C -0.272 175.913 176.094 0.152 0.000 1.052 61 V CA -0.774 61.608 62.300 0.137 0.000 0.885 61 V CB 2.384 34.275 31.823 0.113 0.000 0.999 61 V HN 0.438 nan 8.190 nan 0.000 0.424 62 V N 5.226 125.231 119.914 0.153 0.000 2.483 62 V HA 0.587 4.712 4.120 0.009 0.000 0.297 62 V C -0.171 176.069 176.094 0.244 0.000 1.027 62 V CA -0.563 61.846 62.300 0.182 0.000 0.855 62 V CB 1.966 33.847 31.823 0.097 0.000 0.995 62 V HN 0.772 nan 8.190 nan 0.000 0.424 63 V N 2.147 122.226 119.914 0.275 0.000 3.093 63 V HA 1.012 5.137 4.120 0.009 0.000 0.320 63 V C -0.234 176.045 176.094 0.307 0.000 1.093 63 V CA -0.323 62.126 62.300 0.248 0.000 1.016 63 V CB 2.023 33.953 31.823 0.179 0.000 1.096 63 V HN 0.889 nan 8.190 nan 0.000 0.452 64 T N 0.016 114.665 114.554 0.159 0.000 2.786 64 T HA 0.839 5.194 4.350 0.009 0.000 0.316 64 T C -0.743 173.945 174.700 -0.019 0.000 1.503 64 T CA 0.511 62.661 62.100 0.084 0.000 1.019 64 T CB 1.407 70.178 68.868 -0.162 0.000 1.415 64 T HN 2.585 nan 8.240 nan 0.000 0.496 65 A N 1.713 124.517 122.820 -0.026 0.000 2.429 65 A HA 0.565 4.890 4.320 0.009 0.000 0.295 65 A C 0.073 177.612 177.584 -0.076 0.000 1.032 65 A CA -0.268 51.735 52.037 -0.056 0.000 0.572 65 A CB -0.032 18.947 19.000 -0.034 0.000 1.487 65 A HN 0.757 nan 8.150 nan 0.000 0.632 66 R N -0.026 120.426 120.500 -0.081 0.000 2.156 66 R HA 0.232 4.577 4.340 0.009 0.000 0.207 66 R C 0.050 176.301 176.300 -0.082 0.000 1.040 66 R CA 1.033 57.071 56.100 -0.104 0.000 1.013 66 R CB 0.142 30.391 30.300 -0.086 0.000 0.931 66 R HN 0.491 nan 8.270 nan 0.000 0.465 67 S N 1.926 117.581 115.700 -0.075 0.000 2.416 67 S HA 0.080 4.555 4.470 0.009 0.000 0.287 67 S C 0.911 175.424 174.600 -0.146 0.000 1.139 67 S CA -0.399 57.750 58.200 -0.085 0.000 1.058 67 S CB 1.354 64.512 63.200 -0.070 0.000 0.967 67 S HN 0.276 nan 8.310 nan 0.000 0.495 68 K N 2.847 123.155 120.400 -0.154 0.000 2.116 68 K HA -0.039 4.286 4.320 0.009 0.000 0.203 68 K C 0.891 177.302 176.600 -0.315 0.000 1.052 68 K CA 1.048 57.144 56.287 -0.318 0.000 0.952 68 K CB -0.134 32.309 32.500 -0.095 0.000 0.729 68 K HN 0.300 nan 8.250 nan 0.000 0.446 69 E N 1.388 121.498 120.200 -0.150 0.000 2.049 69 E HA -0.198 4.158 4.350 0.009 0.000 0.198 69 E C 2.234 178.767 176.600 -0.112 0.000 1.007 69 E CA 2.630 58.970 56.400 -0.100 0.000 0.809 69 E CB -0.616 29.051 29.700 -0.054 0.000 0.749 69 E HN 0.685 nan 8.360 nan 0.000 0.450 70 T N -1.326 113.159 114.554 -0.114 0.000 2.942 70 T HA 0.001 4.356 4.350 0.009 0.000 0.265 70 T C 1.951 176.578 174.700 -0.121 0.000 1.062 70 T CA 0.519 62.566 62.100 -0.088 0.000 1.139 70 T CB -0.343 68.485 68.868 -0.065 0.000 0.883 70 T HN 0.047 nan 8.240 nan 0.000 0.468 71 L N 0.575 121.661 121.223 -0.228 0.000 2.191 71 L HA -0.078 4.267 4.340 0.009 0.000 0.212 71 L C 3.086 179.785 176.870 -0.286 0.000 1.103 71 L CA 1.292 55.961 54.840 -0.285 0.000 0.769 71 L CB -0.491 41.288 42.059 -0.466 0.000 0.908 71 L HN 0.374 nan 8.230 nan 0.000 0.438 72 Q N -0.285 119.316 119.800 -0.332 0.000 2.049 72 Q HA -0.232 4.113 4.340 0.009 0.000 0.198 72 Q C 2.195 178.212 176.000 0.028 0.000 0.971 72 Q CA 1.330 57.079 55.803 -0.091 0.000 0.833 72 Q CB -0.086 28.624 28.738 -0.047 0.000 0.896 72 Q HN 0.328 nan 8.270 nan 0.000 0.434 73 K N 0.581 120.986 120.400 0.009 0.000 2.063 73 K HA -0.172 4.153 4.320 0.009 0.000 0.208 73 K C 1.897 178.576 176.600 0.131 0.000 1.048 73 K CA 1.306 57.629 56.287 0.061 0.000 0.928 73 K CB 0.010 32.533 32.500 0.037 0.000 0.713 73 K HN 0.037 nan 8.250 nan 0.000 0.442 74 V N 0.551 120.539 119.914 0.123 0.000 2.427 74 V HA -0.189 3.937 4.120 0.009 0.000 0.248 74 V C 2.264 178.517 176.094 0.265 0.000 1.051 74 V CA 1.306 63.745 62.300 0.231 0.000 1.048 74 V CB 0.072 31.951 31.823 0.093 0.000 0.666 74 V HN 0.176 nan 8.190 nan 0.000 0.456 75 V N 0.570 120.595 119.914 0.185 0.000 2.427 75 V HA -0.206 3.920 4.120 0.009 0.000 0.248 75 V C 2.744 178.912 176.094 0.123 0.000 1.051 75 V CA 2.220 64.625 62.300 0.174 0.000 1.048 75 V CB -0.392 31.572 31.823 0.236 0.000 0.666 75 V HN 0.767 nan 8.190 nan 0.000 0.456 76 S N -0.674 115.097 115.700 0.118 0.000 2.355 76 S HA -0.300 4.175 4.470 0.009 0.000 0.222 76 S C 2.119 176.746 174.600 0.046 0.000 1.031 76 S CA 1.643 59.883 58.200 0.068 0.000 0.993 76 S CB -0.782 62.456 63.200 0.063 0.000 0.859 76 S HN 0.710 nan 8.310 nan 0.000 0.453 77 H N 0.567 119.632 119.070 -0.009 0.000 2.387 77 H HA -0.088 4.473 4.556 0.009 0.000 0.299 77 H C 2.219 177.466 175.328 -0.134 0.000 1.099 77 H CA 1.788 57.763 56.048 -0.122 0.000 1.315 77 H CB -0.699 28.920 29.762 -0.238 0.000 1.380 77 H HN 0.532 nan 8.280 nan 0.000 0.513 78 C N 0.333 119.714 119.300 0.136 0.000 2.425 78 C HA -0.121 4.344 4.460 0.009 0.000 0.277 78 C C 3.108 178.094 174.990 -0.006 0.000 1.280 78 C CA 0.625 59.712 59.018 0.115 0.000 1.744 78 C CB -1.070 26.777 27.740 0.178 0.000 1.989 78 C HN 0.447 nan 8.230 nan 0.000 0.491 79 L N 0.242 121.444 121.223 -0.034 0.000 2.072 79 L HA -0.101 4.244 4.340 0.009 0.000 0.205 79 L C 2.561 179.372 176.870 -0.099 0.000 1.079 79 L CA 1.418 56.219 54.840 -0.064 0.000 0.752 79 L CB -0.686 41.339 42.059 -0.057 0.000 0.906 79 L HN 0.357 nan 8.230 nan 0.000 0.436 80 E N 0.237 120.348 120.200 -0.150 0.000 2.160 80 E HA -0.231 4.124 4.350 0.009 0.000 0.195 80 E C 2.168 178.643 176.600 -0.208 0.000 0.991 80 E CA 1.111 57.390 56.400 -0.201 0.000 0.810 80 E CB -0.148 29.363 29.700 -0.315 0.000 0.742 80 E HN 0.484 nan 8.360 nan 0.000 0.466 81 L N -0.911 120.182 121.223 -0.216 0.000 2.395 81 L HA 0.077 4.422 4.340 0.009 0.000 0.218 81 L C 1.296 178.114 176.870 -0.087 0.000 1.130 81 L CA 0.540 55.284 54.840 -0.161 0.000 0.826 81 L CB 0.144 42.123 42.059 -0.133 0.000 0.941 81 L HN 0.310 nan 8.230 nan 0.000 0.451 82 G N -0.071 108.683 108.800 -0.077 0.000 2.155 82 G HA2 -0.105 3.861 3.960 0.009 0.000 0.135 82 G HA3 -0.105 3.861 3.960 0.009 0.000 0.135 82 G C 0.173 175.039 174.900 -0.056 0.000 1.023 82 G CA -0.299 44.765 45.100 -0.060 0.000 0.688 82 G HN 0.376 nan 8.290 nan 0.000 0.499 83 A N 0.219 123.007 122.820 -0.054 0.000 2.450 83 A HA 0.791 5.117 4.320 0.009 0.000 0.255 83 A C 1.770 179.280 177.584 -0.125 0.000 1.096 83 A CA 0.993 52.992 52.037 -0.064 0.000 0.778 83 A CB 0.561 19.544 19.000 -0.028 0.000 1.031 83 A HN 1.837 nan 8.150 nan 0.000 0.494 84 A N 2.391 125.075 122.820 -0.226 0.000 1.986 84 A HA 0.226 4.551 4.320 0.009 0.000 0.220 84 A C 1.221 178.630 177.584 -0.291 0.000 1.171 84 A CA 1.943 53.745 52.037 -0.391 0.000 0.640 84 A CB -0.595 17.865 19.000 -0.901 0.000 0.811 84 A HN 2.252 nan 8.150 nan 0.000 0.451 85 S N -4.171 111.420 115.700 -0.181 0.000 2.597 85 S HA 0.637 5.112 4.470 0.009 0.000 0.274 85 S C -0.960 173.614 174.600 -0.044 0.000 1.132 85 S CA -0.106 58.080 58.200 -0.024 0.000 0.835 85 S CB 0.854 64.193 63.200 0.231 0.000 1.092 85 S HN 1.805 nan 8.310 nan 0.000 0.457 86 A N 1.473 124.154 122.820 -0.231 0.000 2.485 86 A HA 0.799 5.124 4.320 0.009 0.000 0.285 86 A C -1.309 176.026 177.584 -0.414 0.000 1.045 86 A CA -0.527 51.407 52.037 -0.171 0.000 0.792 86 A CB 0.531 19.495 19.000 -0.060 0.000 1.307 86 A HN 0.988 nan 8.150 nan 0.000 0.406 87 H N -0.068 119.069 119.070 0.113 0.000 2.980 87 H HA 0.658 5.219 4.556 0.008 0.000 0.367 87 H C -1.052 174.371 175.328 0.158 0.000 1.206 87 H CA -0.480 55.617 56.048 0.082 0.000 1.126 87 H CB 1.850 31.610 29.762 -0.004 0.000 1.838 87 H HN 0.819 nan 8.280 nan 0.000 0.552 88 Y N -0.266 120.176 120.300 0.237 0.000 2.524 88 Y HA 0.787 5.342 4.550 0.009 0.000 0.344 88 Y C -1.406 174.629 175.900 0.225 0.000 1.012 88 Y CA -1.344 56.882 58.100 0.210 0.000 1.068 88 Y CB 1.179 39.731 38.460 0.154 0.000 1.249 88 Y HN 0.447 nan 8.280 nan 0.000 0.468 89 I N 2.949 123.791 120.570 0.453 0.000 2.499 89 I HA 0.669 4.844 4.170 0.009 0.000 0.288 89 I C -0.822 175.624 176.117 0.549 0.000 1.048 89 I CA -1.306 60.252 61.300 0.430 0.000 1.062 89 I CB 2.040 40.327 38.000 0.479 0.000 1.238 89 I HN 0.927 nan 8.210 nan 0.000 0.426 90 A N 4.531 127.611 122.820 0.434 0.000 2.304 90 A HA 0.971 5.296 4.320 0.009 0.000 0.323 90 A C -0.013 177.469 177.584 -0.169 0.000 1.195 90 A CA -0.335 51.820 52.037 0.197 0.000 0.826 90 A CB 1.224 20.329 19.000 0.176 0.000 1.184 90 A HN 0.945 nan 8.150 nan 0.000 0.496 91 G N -0.435 108.035 108.800 -0.551 0.000 2.466 91 G HA2 0.498 4.463 3.960 0.009 0.000 0.291 91 G HA3 0.498 4.463 3.960 0.009 0.000 0.291 91 G C -0.894 173.526 174.900 -0.800 0.000 1.460 91 G CA 0.108 44.433 45.100 -1.292 0.000 0.791 91 G HN 0.925 nan 8.290 nan 0.000 0.505 92 T N 0.919 115.112 114.554 -0.601 0.000 2.767 92 T HA 0.397 4.752 4.350 0.009 0.000 0.288 92 T C 1.469 176.122 174.700 -0.078 0.000 0.963 92 T CA -0.573 61.385 62.100 -0.237 0.000 1.019 92 T CB 0.586 69.377 68.868 -0.128 0.000 0.923 92 T HN 0.326 nan 8.240 nan 0.000 0.468 93 M N 3.421 123.018 119.600 -0.004 0.000 2.686 93 M HA 0.072 4.557 4.480 0.009 0.000 0.246 93 M C 1.614 177.991 176.300 0.128 0.000 1.096 93 M CA 0.761 56.110 55.300 0.081 0.000 1.076 93 M CB -0.823 31.736 32.600 -0.069 0.000 1.504 93 M HN 0.752 nan 8.290 nan 0.000 0.524 94 E N 0.167 120.421 120.200 0.090 0.000 2.338 94 E HA -0.119 4.236 4.350 0.009 0.000 0.197 94 E C 0.340 176.991 176.600 0.084 0.000 1.007 94 E CA 0.407 56.859 56.400 0.087 0.000 0.849 94 E CB 0.157 29.895 29.700 0.062 0.000 0.774 94 E HN 0.298 nan 8.360 nan 0.000 0.506 95 D N 0.151 120.612 120.400 0.102 0.000 2.443 95 D HA 0.040 4.685 4.640 0.009 0.000 0.221 95 D C 0.863 177.256 176.300 0.154 0.000 1.097 95 D CA -0.196 53.876 54.000 0.120 0.000 0.865 95 D CB 0.806 41.681 40.800 0.124 0.000 1.034 95 D HN -0.117 nan 8.370 nan 0.000 0.511 96 M N 1.950 121.611 119.600 0.102 0.000 2.374 96 M HA -0.083 4.402 4.480 0.009 0.000 0.264 96 M C 1.687 178.032 176.300 0.076 0.000 1.067 96 M CA 0.829 56.176 55.300 0.078 0.000 1.103 96 M CB -1.022 31.605 32.600 0.045 0.000 1.402 96 M HN 0.270 nan 8.290 nan 0.000 0.444 97 T N 0.754 115.364 114.554 0.094 0.000 2.701 97 T HA -0.120 4.235 4.350 0.009 0.000 0.263 97 T C 1.545 176.315 174.700 0.115 0.000 1.040 97 T CA 1.180 63.333 62.100 0.088 0.000 1.147 97 T CB -0.484 68.436 68.868 0.087 0.000 0.865 97 T HN 0.343 nan 8.240 nan 0.000 0.426 98 F N 2.553 122.524 119.950 0.036 0.000 2.120 98 F HA -0.132 4.400 4.527 0.008 0.000 0.300 98 F C 2.390 178.238 175.800 0.080 0.000 1.095 98 F CA 1.172 59.202 58.000 0.051 0.000 1.249 98 F CB -0.740 38.276 39.000 0.026 0.000 0.995 98 F HN 0.143 nan 8.300 nan 0.000 0.480 99 A N -0.121 122.648 122.820 -0.085 0.000 1.902 99 A HA -0.244 4.082 4.320 0.009 0.000 0.217 99 A C 2.243 179.767 177.584 -0.100 0.000 1.181 99 A CA 1.772 53.704 52.037 -0.175 0.000 0.623 99 A CB -1.080 17.919 19.000 -0.001 0.000 0.818 99 A HN 0.608 nan 8.150 nan 0.000 0.443 100 E N -0.506 119.668 120.200 -0.044 0.000 2.106 100 E HA -0.229 4.126 4.350 0.009 0.000 0.192 100 E C 2.113 178.682 176.600 -0.052 0.000 0.984 100 E CA 1.365 57.751 56.400 -0.024 0.000 0.806 100 E CB -0.100 29.598 29.700 -0.003 0.000 0.750 100 E HN 0.779 nan 8.360 nan 0.000 0.458 101 Q N -0.642 119.108 119.800 -0.082 0.000 2.163 101 Q HA -0.070 4.275 4.340 0.009 0.000 0.198 101 Q C 1.955 177.866 176.000 -0.148 0.000 0.954 101 Q CA 0.899 56.650 55.803 -0.087 0.000 0.851 101 Q CB -0.165 28.551 28.738 -0.037 0.000 0.928 101 Q HN 0.342 nan 8.270 nan 0.000 0.459 102 F N 0.806 120.487 119.950 -0.448 0.000 2.192 102 F HA -0.244 4.289 4.527 0.010 0.000 0.301 102 F C 1.692 177.344 175.800 -0.247 0.000 1.079 102 F CA 1.088 58.804 58.000 -0.472 0.000 1.303 102 F CB -0.008 38.467 39.000 -0.874 0.000 1.024 102 F HN -0.187 nan 8.300 nan 0.000 0.494 103 V N 0.311 120.069 119.914 -0.261 0.000 2.535 103 V HA -0.127 3.998 4.120 0.009 0.000 0.246 103 V C 2.722 178.661 176.094 -0.259 0.000 1.045 103 V CA 1.323 63.448 62.300 -0.291 0.000 1.058 103 V CB -1.090 30.705 31.823 -0.047 0.000 0.689 103 V HN 0.498 nan 8.190 nan 0.000 0.461 104 A N -0.353 122.359 122.820 -0.181 0.000 1.845 104 A HA -0.328 3.997 4.320 0.009 0.000 0.215 104 A C 2.232 179.706 177.584 -0.184 0.000 1.195 104 A CA 2.277 54.227 52.037 -0.145 0.000 0.616 104 A CB -0.689 18.252 19.000 -0.098 0.000 0.832 104 A HN 0.559 nan 8.150 nan 0.000 0.443 105 Q N -0.669 119.006 119.800 -0.208 0.000 2.112 105 Q HA -0.176 4.169 4.340 0.009 0.000 0.206 105 Q C 2.111 177.952 176.000 -0.265 0.000 0.987 105 Q CA 1.945 57.626 55.803 -0.203 0.000 0.858 105 Q CB -0.348 28.288 28.738 -0.170 0.000 0.905 105 Q HN 0.621 nan 8.270 nan 0.000 0.420 106 A N -0.112 122.453 122.820 -0.425 0.000 1.929 106 A HA -0.013 4.312 4.320 0.009 0.000 0.216 106 A C 2.197 179.625 177.584 -0.260 0.000 1.176 106 A CA 1.315 53.098 52.037 -0.424 0.000 0.628 106 A CB -0.929 17.606 19.000 -0.775 0.000 0.816 106 A HN 0.584 nan 8.150 nan 0.000 0.444 107 G N -0.406 108.255 108.800 -0.233 0.000 2.403 107 G HA2 -0.197 3.768 3.960 0.009 0.000 0.216 107 G HA3 -0.197 3.768 3.960 0.009 0.000 0.216 107 G C 1.628 176.451 174.900 -0.129 0.000 1.154 107 G CA 1.045 46.053 45.100 -0.153 0.000 0.784 107 G HN 0.538 nan 8.290 nan 0.000 0.538 108 K N -0.309 120.012 120.400 -0.133 0.000 2.057 108 K HA -0.038 4.288 4.320 0.009 0.000 0.207 108 K C 2.376 178.906 176.600 -0.116 0.000 1.049 108 K CA 1.048 57.268 56.287 -0.112 0.000 0.931 108 K CB -0.224 32.213 32.500 -0.106 0.000 0.714 108 K HN 0.250 nan 8.250 nan 0.000 0.440 109 L N 0.930 122.071 121.223 -0.137 0.000 2.083 109 L HA -0.073 4.273 4.340 0.009 0.000 0.209 109 L C 1.813 178.615 176.870 -0.114 0.000 1.083 109 L CA 1.737 56.493 54.840 -0.140 0.000 0.752 109 L CB -0.187 41.766 42.059 -0.177 0.000 0.899 109 L HN 0.235 nan 8.230 nan 0.000 0.433 110 M N -1.252 118.280 119.600 -0.113 0.000 2.495 110 M HA 0.242 4.727 4.480 0.009 0.000 0.237 110 M C 1.177 177.379 176.300 -0.164 0.000 1.131 110 M CA 0.639 55.859 55.300 -0.134 0.000 1.032 110 M CB 0.030 32.569 32.600 -0.101 0.000 1.513 110 M HN 0.428 nan 8.290 nan 0.000 0.488 111 G N 1.620 110.346 108.800 -0.125 0.000 2.249 111 G HA2 -0.105 3.860 3.960 0.009 0.000 0.273 111 G HA3 -0.105 3.860 3.960 0.009 0.000 0.273 111 G C 0.298 175.139 174.900 -0.098 0.000 1.036 111 G CA 0.183 45.219 45.100 -0.107 0.000 0.824 111 G HN 0.828 nan 8.290 nan 0.000 0.504 112 G N -2.173 106.571 108.800 -0.094 0.000 2.359 112 G HA2 0.506 4.471 3.960 0.009 0.000 0.314 112 G HA3 0.506 4.471 3.960 0.009 0.000 0.314 112 G C -1.565 173.296 174.900 -0.065 0.000 1.364 112 G CA -0.118 44.938 45.100 -0.074 0.000 0.978 112 G HN 1.524 nan 8.290 nan 0.000 0.615 113 L N -0.003 121.194 121.223 -0.044 0.000 2.455 113 L HA 0.772 5.118 4.340 0.009 0.000 0.264 113 L C -0.207 176.658 176.870 -0.008 0.000 0.968 113 L CA -0.538 54.287 54.840 -0.026 0.000 0.827 113 L CB 2.164 44.206 42.059 -0.029 0.000 1.317 113 L HN 0.638 nan 8.230 nan 0.000 0.407 114 D N 3.358 123.764 120.400 0.010 0.000 2.469 114 D HA 0.223 4.868 4.640 0.009 0.000 0.240 114 D C -0.179 176.138 176.300 0.028 0.000 1.087 114 D CA 0.561 54.572 54.000 0.019 0.000 0.876 114 D CB 1.026 41.843 40.800 0.029 0.000 1.160 114 D HN 0.415 nan 8.370 nan 0.000 0.497 115 M N 1.265 120.884 119.600 0.032 0.000 2.371 115 M HA 0.322 4.807 4.480 0.009 0.000 0.287 115 M C -2.254 174.066 176.300 0.033 0.000 1.149 115 M CA -0.807 54.513 55.300 0.034 0.000 0.929 115 M CB 2.760 35.384 32.600 0.040 0.000 1.683 115 M HN -0.176 nan 8.290 nan 0.000 0.470 116 L N 6.810 128.047 121.223 0.024 0.000 2.318 116 L HA 0.593 4.938 4.340 0.009 0.000 0.277 116 L C -1.632 175.227 176.870 -0.017 0.000 1.008 116 L CA -0.115 54.737 54.840 0.020 0.000 0.846 116 L CB 1.108 43.184 42.059 0.028 0.000 1.220 116 L HN 0.683 nan 8.230 nan 0.000 0.423 117 I N 6.560 127.123 120.570 -0.013 0.000 2.287 117 I HA 0.223 4.398 4.170 0.009 0.000 0.290 117 I C -0.447 175.616 176.117 -0.091 0.000 1.069 117 I CA -0.373 60.901 61.300 -0.044 0.000 1.237 117 I CB 0.618 38.610 38.000 -0.014 0.000 1.418 117 I HN 0.437 nan 8.210 nan 0.000 0.481 118 L N 6.460 127.565 121.223 -0.196 0.000 2.283 118 L HA 0.269 4.614 4.340 0.009 0.000 0.287 118 L C 0.561 177.299 176.870 -0.219 0.000 1.073 118 L CA 0.102 54.682 54.840 -0.434 0.000 0.822 118 L CB 0.460 41.977 42.059 -0.904 0.000 1.186 118 L HN 0.633 nan 8.230 nan 0.000 0.436 119 N N 0.704 119.370 118.700 -0.057 0.000 2.011 119 N HA -0.037 4.708 4.740 0.009 0.000 0.228 119 N C 0.183 175.794 175.510 0.168 0.000 1.378 119 N CA -0.364 52.741 53.050 0.092 0.000 0.852 119 N CB 0.576 39.093 38.487 0.051 0.000 1.111 119 N HN 0.663 nan 8.380 nan 0.000 0.497 120 H N 1.067 120.234 119.070 0.162 0.000 2.511 120 H HA 0.438 5.000 4.556 0.010 0.000 0.346 120 H C 0.068 175.542 175.328 0.243 0.000 1.128 120 H CA -0.340 55.806 56.048 0.164 0.000 1.342 120 H CB 1.031 30.854 29.762 0.101 0.000 1.470 120 H HN 0.231 nan 8.280 nan 0.000 0.546 121 I N -0.979 119.685 120.570 0.155 0.000 2.865 121 I HA 0.360 4.535 4.170 0.009 0.000 0.302 121 I C -0.107 176.114 176.117 0.173 0.000 1.140 121 I CA -1.139 60.221 61.300 0.099 0.000 1.021 121 I CB 2.426 40.498 38.000 0.120 0.000 1.233 121 I HN 0.490 nan 8.210 nan 0.000 0.427 122 T N 2.251 116.903 114.554 0.162 0.000 2.926 122 T HA 0.149 4.505 4.350 0.009 0.000 0.307 122 T C 0.255 175.066 174.700 0.184 0.000 1.059 122 T CA -0.134 62.072 62.100 0.176 0.000 1.122 122 T CB -0.125 68.852 68.868 0.180 0.000 0.972 122 T HN 0.629 nan 8.240 nan 0.000 0.545 123 N N 3.485 122.272 118.700 0.146 0.000 2.365 123 N HA 0.080 4.825 4.740 0.009 0.000 0.265 123 N C -0.357 175.233 175.510 0.133 0.000 1.288 123 N CA 0.510 53.629 53.050 0.115 0.000 0.869 123 N CB 0.337 38.866 38.487 0.071 0.000 1.071 123 N HN 0.551 nan 8.380 nan 0.000 0.480 124 T N -0.034 114.597 114.554 0.128 0.000 2.876 124 T HA 0.622 4.978 4.350 0.009 0.000 0.289 124 T C 0.088 174.809 174.700 0.036 0.000 1.014 124 T CA -0.918 61.263 62.100 0.134 0.000 0.986 124 T CB 1.419 70.430 68.868 0.238 0.000 1.021 124 T HN 0.440 nan 8.240 nan 0.000 0.458 125 S N 1.296 117.002 115.700 0.010 0.000 2.677 125 S HA 0.761 5.236 4.470 0.009 0.000 0.304 125 S C -0.928 173.674 174.600 0.003 0.000 1.108 125 S CA -1.022 57.172 58.200 -0.011 0.000 0.944 125 S CB 1.047 64.234 63.200 -0.022 0.000 1.127 125 S HN 0.461 nan 8.310 nan 0.000 0.511 126 L N 2.127 123.342 121.223 -0.013 0.000 2.295 126 L HA 0.525 4.870 4.340 0.009 0.000 0.288 126 L C -0.786 176.099 176.870 0.025 0.000 1.079 126 L CA 0.361 55.198 54.840 -0.004 0.000 0.830 126 L CB -0.784 41.257 42.059 -0.030 0.000 1.200 126 L HN 0.816 nan 8.230 nan 0.000 0.438 127 N N 2.884 121.626 118.700 0.071 0.000 2.331 127 N HA 0.485 5.231 4.740 0.009 0.000 0.280 127 N C -1.355 174.248 175.510 0.155 0.000 1.155 127 N CA -0.886 52.220 53.050 0.094 0.000 0.822 127 N CB 1.712 40.262 38.487 0.106 0.000 1.619 127 N HN 0.318 nan 8.380 nan 0.000 0.476 128 L N 1.682 122.989 121.223 0.140 0.000 2.456 128 L HA 0.233 4.579 4.340 0.009 0.000 0.272 128 L C 0.123 177.175 176.870 0.302 0.000 1.189 128 L CA -0.064 54.884 54.840 0.181 0.000 0.846 128 L CB 0.110 42.242 42.059 0.121 0.000 1.111 128 L HN 0.502 nan 8.230 nan 0.000 0.475 129 F N 3.985 124.005 119.950 0.117 0.000 2.578 129 F HA -0.005 4.523 4.527 0.002 0.000 0.376 129 F C 1.176 177.042 175.800 0.110 0.000 1.085 129 F CA -0.181 57.859 58.000 0.066 0.000 1.260 129 F CB 0.001 39.000 39.000 -0.002 0.000 1.095 129 F HN 0.458 nan 8.300 nan 0.000 0.573 130 H N 3.365 122.045 119.070 -0.650 0.000 2.651 130 H HA 0.257 4.815 4.556 0.003 0.000 0.241 130 H C -0.424 174.520 175.328 -0.639 0.000 1.225 130 H CA -0.156 55.608 56.048 -0.474 0.000 0.942 130 H CB -0.374 29.254 29.762 -0.222 0.000 1.996 130 H HN 0.708 nan 8.280 nan 0.000 0.600 131 D N 1.248 120.815 120.400 -1.388 0.000 3.077 131 D HA -0.154 4.491 4.640 0.009 0.000 0.212 131 D C -0.477 175.441 176.300 -0.638 0.000 1.125 131 D CA 1.298 54.793 54.000 -0.841 0.000 0.970 131 D CB -1.475 39.145 40.800 -0.300 0.000 1.110 131 D HN 0.751 nan 8.370 nan 0.000 0.419 132 D N 0.934 120.756 120.400 -0.964 0.000 2.600 132 D HA 0.101 4.746 4.640 0.009 0.000 0.226 132 D C 1.603 177.720 176.300 -0.306 0.000 1.119 132 D CA -0.366 53.265 54.000 -0.615 0.000 1.051 132 D CB -0.485 39.819 40.800 -0.827 0.000 1.106 132 D HN 0.333 nan 8.370 nan 0.000 0.491 133 I N 0.811 121.327 120.570 -0.090 0.000 2.361 133 I HA -0.311 3.864 4.170 0.009 0.000 0.251 133 I C 2.246 178.369 176.117 0.011 0.000 1.133 133 I CA 1.069 62.401 61.300 0.052 0.000 1.413 133 I CB -0.422 37.631 38.000 0.088 0.000 1.073 133 I HN 0.370 nan 8.210 nan 0.000 0.424 134 H N -0.617 118.499 119.070 0.077 0.000 2.390 134 H HA -0.286 4.278 4.556 0.013 0.000 0.298 134 H C 2.252 177.658 175.328 0.131 0.000 1.106 134 H CA 2.202 58.300 56.048 0.083 0.000 1.297 134 H CB -0.780 29.024 29.762 0.069 0.000 1.375 134 H HN 0.403 nan 8.280 nan 0.000 0.509 135 H N 0.791 119.607 119.070 -0.423 0.000 2.363 135 H HA -0.015 4.544 4.556 0.005 0.000 0.301 135 H C 2.130 177.443 175.328 -0.025 0.000 1.074 135 H CA 1.603 57.558 56.048 -0.155 0.000 1.354 135 H CB -0.412 29.214 29.762 -0.227 0.000 1.397 135 H HN 0.259 nan 8.280 nan 0.000 0.516 136 V N 1.048 120.853 119.914 -0.182 0.000 2.295 136 V HA -0.257 3.868 4.120 0.009 0.000 0.246 136 V C 2.735 178.759 176.094 -0.116 0.000 1.049 136 V CA 2.257 64.436 62.300 -0.202 0.000 1.024 136 V CB -0.651 31.107 31.823 -0.109 0.000 0.648 136 V HN 0.394 nan 8.190 nan 0.000 0.447 137 R N 0.361 120.843 120.500 -0.030 0.000 2.083 137 R HA -0.226 4.119 4.340 0.009 0.000 0.237 137 R C 2.449 178.767 176.300 0.029 0.000 1.137 137 R CA 2.149 58.256 56.100 0.012 0.000 0.951 137 R CB -0.306 30.024 30.300 0.050 0.000 0.851 137 R HN 0.473 nan 8.270 nan 0.000 0.434 138 K N -0.219 120.216 120.400 0.060 0.000 2.063 138 K HA -0.104 4.222 4.320 0.009 0.000 0.208 138 K C 2.024 178.660 176.600 0.060 0.000 1.048 138 K CA 1.884 58.228 56.287 0.096 0.000 0.928 138 K CB -0.020 32.589 32.500 0.182 0.000 0.713 138 K HN 0.128 nan 8.250 nan 0.000 0.442 139 S N 0.508 116.195 115.700 -0.022 0.000 2.368 139 S HA -0.113 4.362 4.470 0.009 0.000 0.225 139 S C 1.858 176.435 174.600 -0.039 0.000 1.030 139 S CA 1.215 59.380 58.200 -0.058 0.000 0.999 139 S CB -0.097 62.977 63.200 -0.211 0.000 0.844 139 S HN 0.272 nan 8.310 nan 0.000 0.459 140 M N 1.382 120.964 119.600 -0.029 0.000 2.086 140 M HA -0.025 4.460 4.480 0.009 0.000 0.261 140 M C 2.092 178.458 176.300 0.110 0.000 1.067 140 M CA 1.293 56.621 55.300 0.046 0.000 1.116 140 M CB -1.433 31.186 32.600 0.033 0.000 1.348 140 M HN 0.233 nan 8.290 nan 0.000 0.407 141 E N 0.076 120.319 120.200 0.071 0.000 2.038 141 E HA -0.138 4.217 4.350 0.009 0.000 0.195 141 E C 2.299 178.944 176.600 0.076 0.000 1.000 141 E CA 1.397 57.836 56.400 0.066 0.000 0.803 141 E CB -0.343 29.397 29.700 0.067 0.000 0.750 141 E HN 0.325 nan 8.360 nan 0.000 0.448 142 V N 2.018 121.986 119.914 0.091 0.000 2.331 142 V HA -0.155 3.970 4.120 0.009 0.000 0.242 142 V C 1.701 177.837 176.094 0.070 0.000 1.034 142 V CA 1.476 63.865 62.300 0.148 0.000 1.027 142 V CB -0.461 31.462 31.823 0.167 0.000 0.667 142 V HN 0.149 nan 8.190 nan 0.000 0.457 143 N N -0.661 117.999 118.700 -0.066 0.000 2.459 143 N HA -0.069 4.676 4.740 0.009 0.000 0.181 143 N C 1.217 176.423 175.510 -0.507 0.000 1.046 143 N CA 1.239 54.094 53.050 -0.325 0.000 0.904 143 N CB -0.039 38.286 38.487 -0.269 0.000 0.964 143 N HN 0.608 nan 8.380 nan 0.000 0.444 144 F N -0.484 119.266 119.950 -0.334 0.000 2.102 144 F HA 0.345 4.880 4.527 0.014 0.000 0.254 144 F C 1.592 177.342 175.800 -0.083 0.000 0.975 144 F CA -0.198 57.645 58.000 -0.263 0.000 1.176 144 F CB -0.451 38.430 39.000 -0.199 0.000 1.358 144 F HN -0.198 nan 8.300 nan 0.000 0.728 145 L N 1.000 121.938 121.223 -0.474 0.000 2.131 145 L HA -0.154 4.191 4.340 0.009 0.000 0.210 145 L C 2.664 179.376 176.870 -0.264 0.000 1.092 145 L CA 1.761 56.256 54.840 -0.576 0.000 0.759 145 L CB -0.514 41.404 42.059 -0.235 0.000 0.903 145 L HN 0.484 nan 8.230 nan 0.000 0.435 146 S N -1.570 114.119 115.700 -0.018 0.000 2.402 146 S HA -0.207 4.268 4.470 0.009 0.000 0.229 146 S C 1.987 176.720 174.600 0.222 0.000 1.021 146 S CA 0.669 58.951 58.200 0.135 0.000 0.974 146 S CB -0.679 62.692 63.200 0.286 0.000 0.800 146 S HN 0.324 nan 8.310 nan 0.000 0.484 147 Y N 2.162 122.461 120.300 -0.002 0.000 2.207 147 Y HA -0.036 4.521 4.550 0.012 0.000 0.287 147 Y C 2.710 178.692 175.900 0.136 0.000 1.156 147 Y CA 0.384 58.545 58.100 0.101 0.000 1.182 147 Y CB -0.899 37.651 38.460 0.151 0.000 0.979 147 Y HN 0.169 nan 8.280 nan 0.000 0.521 148 V N -1.603 118.317 119.914 0.010 0.000 2.379 148 V HA -0.206 3.919 4.120 0.009 0.000 0.245 148 V C 2.282 178.365 176.094 -0.018 0.000 1.044 148 V CA 1.263 63.480 62.300 -0.137 0.000 1.036 148 V CB -0.903 30.523 31.823 -0.662 0.000 0.664 148 V HN 0.175 nan 8.190 nan 0.000 0.453 149 V N 0.088 119.981 119.914 -0.035 0.000 2.295 149 V HA -0.267 3.858 4.120 0.009 0.000 0.246 149 V C 2.357 178.483 176.094 0.053 0.000 1.049 149 V CA 2.018 64.322 62.300 0.006 0.000 1.024 149 V CB -0.578 31.248 31.823 0.004 0.000 0.648 149 V HN 0.442 nan 8.190 nan 0.000 0.447 150 L N -0.426 120.844 121.223 0.078 0.000 2.079 150 L HA -0.188 4.157 4.340 0.009 0.000 0.210 150 L C 2.582 179.519 176.870 0.111 0.000 1.081 150 L CA 1.923 56.815 54.840 0.086 0.000 0.752 150 L CB -0.911 41.189 42.059 0.068 0.000 0.896 150 L HN 0.362 nan 8.230 nan 0.000 0.433 151 T N -0.858 113.797 114.554 0.168 0.000 2.732 151 T HA -0.127 4.228 4.350 0.009 0.000 0.261 151 T C 2.024 176.826 174.700 0.171 0.000 1.040 151 T CA 1.208 63.445 62.100 0.227 0.000 1.145 151 T CB -0.192 68.927 68.868 0.418 0.000 0.866 151 T HN 0.022 nan 8.240 nan 0.000 0.427 152 V N 1.911 121.910 119.914 0.141 0.000 2.324 152 V HA -0.243 3.883 4.120 0.009 0.000 0.250 152 V C 2.830 178.964 176.094 0.066 0.000 1.060 152 V CA 1.904 64.265 62.300 0.101 0.000 1.042 152 V CB -1.119 30.748 31.823 0.072 0.000 0.650 152 V HN 0.551 nan 8.190 nan 0.000 0.450 153 A N -0.713 122.140 122.820 0.054 0.000 1.968 153 A HA 0.092 4.417 4.320 0.009 0.000 0.217 153 A C 2.249 179.844 177.584 0.019 0.000 1.169 153 A CA 1.722 53.775 52.037 0.027 0.000 0.638 153 A CB -0.414 18.597 19.000 0.018 0.000 0.812 153 A HN 0.585 nan 8.150 nan 0.000 0.446 154 A N -1.170 121.675 122.820 0.041 0.000 2.095 154 A HA 0.312 4.637 4.320 0.009 0.000 0.212 154 A C 1.863 179.462 177.584 0.026 0.000 1.162 154 A CA 0.810 52.864 52.037 0.028 0.000 0.753 154 A CB -0.373 18.655 19.000 0.047 0.000 0.840 154 A HN 0.439 nan 8.150 nan 0.000 0.468 155 L N 0.886 122.135 121.223 0.044 0.000 1.990 155 L HA -0.101 4.244 4.340 0.009 0.000 0.213 155 L C -0.769 176.090 176.870 -0.017 0.000 1.072 155 L CA 2.624 57.479 54.840 0.024 0.000 0.755 155 L CB -1.204 40.880 42.059 0.041 0.000 0.889 155 L HN 0.156 nan 8.230 nan 0.000 0.432 156 P HA -0.207 nan 4.420 nan 0.000 0.215 156 P C 2.058 179.339 177.300 -0.031 0.000 1.157 156 P CA 1.883 64.966 63.100 -0.027 0.000 0.874 156 P CB -0.130 31.557 31.700 -0.022 0.000 0.790 157 M N -1.900 117.683 119.600 -0.028 0.000 2.213 157 M HA -0.111 4.374 4.480 0.009 0.000 0.263 157 M C 1.976 178.260 176.300 -0.026 0.000 1.062 157 M CA 1.550 56.831 55.300 -0.031 0.000 1.105 157 M CB -0.662 31.916 32.600 -0.036 0.000 1.385 157 M HN -0.057 nan 8.290 nan 0.000 0.417 158 L N -0.587 120.623 121.223 -0.021 0.000 2.209 158 L HA -0.122 4.223 4.340 0.009 0.000 0.207 158 L C 2.250 179.097 176.870 -0.037 0.000 1.094 158 L CA 0.891 55.720 54.840 -0.018 0.000 0.790 158 L CB -0.465 41.595 42.059 0.001 0.000 0.932 158 L HN 0.200 nan 8.230 nan 0.000 0.447 159 K N -0.130 120.235 120.400 -0.058 0.000 2.280 159 K HA -0.231 4.094 4.320 0.009 0.000 0.202 159 K C 2.051 178.621 176.600 -0.050 0.000 1.047 159 K CA 1.068 57.310 56.287 -0.075 0.000 0.942 159 K CB 0.024 32.470 32.500 -0.090 0.000 0.739 159 K HN 0.121 nan 8.250 nan 0.000 0.457 160 Q N 0.311 120.087 119.800 -0.039 0.000 2.354 160 Q HA -0.016 4.329 4.340 0.009 0.000 0.203 160 Q C 1.430 177.415 176.000 -0.025 0.000 0.933 160 Q CA 1.158 56.942 55.803 -0.031 0.000 0.901 160 Q CB 0.413 29.133 28.738 -0.031 0.000 1.007 160 Q HN 0.198 nan 8.270 nan 0.000 0.495 161 S N -1.283 114.404 115.700 -0.022 0.000 2.539 161 S HA 0.185 4.660 4.470 0.009 0.000 0.221 161 S C 0.106 174.701 174.600 -0.008 0.000 0.987 161 S CA -0.168 58.024 58.200 -0.013 0.000 0.929 161 S CB -0.040 63.154 63.200 -0.010 0.000 0.832 161 S HN 0.347 nan 8.310 nan 0.000 0.492 162 N N 2.188 120.880 118.700 -0.014 0.000 2.699 162 N HA -0.116 4.629 4.740 0.009 0.000 0.256 162 N C 0.402 175.914 175.510 0.004 0.000 0.993 162 N CA 0.982 54.026 53.050 -0.010 0.000 0.759 162 N CB -1.411 37.072 38.487 -0.007 0.000 0.906 162 N HN 0.740 nan 8.380 nan 0.000 0.541 163 G N -1.311 107.493 108.800 0.006 0.000 2.773 163 G HA2 0.693 4.658 3.960 0.009 0.000 0.186 163 G HA3 0.693 4.658 3.960 0.009 0.000 0.186 163 G C -0.479 174.439 174.900 0.031 0.000 1.411 163 G CA -0.071 45.040 45.100 0.019 0.000 1.054 163 G HN 0.241 nan 8.290 nan 0.000 0.579 164 S N -1.170 114.552 115.700 0.037 0.000 2.541 164 S HA 0.534 5.009 4.470 0.009 0.000 0.271 164 S C -1.064 173.561 174.600 0.042 0.000 1.133 164 S CA -0.330 57.897 58.200 0.044 0.000 0.876 164 S CB 1.771 64.992 63.200 0.035 0.000 1.105 164 S HN 0.451 nan 8.310 nan 0.000 0.470 165 I N 1.987 122.587 120.570 0.050 0.000 2.378 165 I HA 0.486 4.661 4.170 0.009 0.000 0.291 165 I C -1.003 175.088 176.117 -0.044 0.000 0.992 165 I CA -0.816 60.493 61.300 0.016 0.000 1.154 165 I CB 1.708 39.750 38.000 0.070 0.000 1.315 165 I HN 0.252 nan 8.210 nan 0.000 0.448 166 V N 7.402 127.268 119.914 -0.080 0.000 2.326 166 V HA 0.297 4.422 4.120 0.009 0.000 0.281 166 V C -0.060 175.948 176.094 -0.142 0.000 1.015 166 V CA -0.654 61.589 62.300 -0.095 0.000 0.823 166 V CB 1.753 33.538 31.823 -0.062 0.000 1.009 166 V HN 0.387 nan 8.190 nan 0.000 0.436 167 V N 6.042 125.849 119.914 -0.179 0.000 2.407 167 V HA 0.343 4.468 4.120 0.009 0.000 0.278 167 V C 0.120 176.196 176.094 -0.030 0.000 1.037 167 V CA -0.494 61.713 62.300 -0.155 0.000 0.900 167 V CB 1.822 33.456 31.823 -0.315 0.000 0.983 167 V HN 0.584 nan 8.190 nan 0.000 0.459 168 V N 5.036 124.985 119.914 0.057 0.000 2.348 168 V HA 0.427 4.552 4.120 0.009 0.000 0.270 168 V C 0.427 176.561 176.094 0.067 0.000 1.037 168 V CA 0.396 62.729 62.300 0.056 0.000 0.872 168 V CB 1.079 32.938 31.823 0.060 0.000 1.002 168 V HN 0.959 nan 8.190 nan 0.000 0.464 169 S N 3.671 119.397 115.700 0.043 0.000 2.894 169 S HA 0.869 5.344 4.470 0.009 0.000 0.298 169 S C -0.185 174.463 174.600 0.080 0.000 1.054 169 S CA -0.275 57.942 58.200 0.028 0.000 0.903 169 S CB 1.919 65.121 63.200 0.003 0.000 1.356 169 S HN 0.770 nan 8.310 nan 0.000 0.626 170 S N -0.306 115.450 115.700 0.092 0.000 2.625 170 S HA 0.449 4.924 4.470 0.009 0.000 0.271 170 S C 0.640 175.334 174.600 0.156 0.000 1.161 170 S CA -0.777 57.521 58.200 0.164 0.000 0.820 170 S CB 0.798 64.174 63.200 0.293 0.000 1.137 170 S HN 0.576 nan 8.310 nan 0.000 0.470 171 L N 0.991 122.325 121.223 0.185 0.000 2.042 171 L HA -0.128 4.217 4.340 0.009 0.000 0.210 171 L C 2.492 179.535 176.870 0.288 0.000 1.076 171 L CA 1.783 56.749 54.840 0.210 0.000 0.749 171 L CB -0.513 41.686 42.059 0.232 0.000 0.893 171 L HN 0.963 nan 8.230 nan 0.000 0.432 172 A N -0.579 122.463 122.820 0.370 0.000 2.248 172 A HA -0.012 4.313 4.320 0.009 0.000 0.210 172 A C 1.822 179.644 177.584 0.397 0.000 1.174 172 A CA 1.169 53.489 52.037 0.471 0.000 0.750 172 A CB -0.732 18.574 19.000 0.509 0.000 0.780 172 A HN 0.469 nan 8.150 nan 0.000 0.478 173 G N -1.884 107.024 108.800 0.181 0.000 3.393 173 G HA2 0.297 4.262 3.960 0.009 0.000 0.255 173 G HA3 0.297 4.262 3.960 0.009 0.000 0.255 173 G C 0.992 175.532 174.900 -0.601 0.000 1.097 173 G CA -0.018 45.033 45.100 -0.082 0.000 0.780 173 G HN 0.239 nan 8.290 nan 0.000 0.540 174 K N -0.472 119.725 120.400 -0.338 0.000 2.585 174 K HA 0.225 4.550 4.320 0.009 0.000 0.210 174 K C 0.238 176.796 176.600 -0.070 0.000 1.504 174 K CA 0.439 56.515 56.287 -0.352 0.000 1.029 174 K CB 1.450 33.880 32.500 -0.118 0.000 1.332 174 K HN 0.351 nan 8.250 nan 0.000 0.569 175 V N -2.337 117.657 119.914 0.133 0.000 3.206 175 V HA 0.863 4.988 4.120 0.009 0.000 0.305 175 V C -1.249 174.864 176.094 0.033 0.000 1.257 175 V CA -1.361 60.990 62.300 0.086 0.000 1.057 175 V CB 1.785 33.540 31.823 -0.113 0.000 1.075 175 V HN -0.001 nan 8.190 nan 0.000 0.443 176 A N 1.545 124.262 122.820 -0.172 0.000 2.301 176 A HA 0.876 5.202 4.320 0.009 0.000 0.298 176 A C -1.114 176.215 177.584 -0.424 0.000 1.185 176 A CA -0.364 51.556 52.037 -0.194 0.000 0.830 176 A CB 0.140 19.047 19.000 -0.154 0.000 1.112 176 A HN 0.994 nan 8.150 nan 0.000 0.508 177 Y N 1.778 122.113 120.300 0.058 0.000 2.576 177 Y HA 0.570 5.120 4.550 -0.001 0.000 0.346 177 Y C -1.883 174.036 175.900 0.031 0.000 1.018 177 Y CA -1.906 56.220 58.100 0.044 0.000 1.050 177 Y CB 1.881 40.373 38.460 0.053 0.000 1.280 177 Y HN 0.575 nan 8.280 nan 0.000 0.474 178 P HA 0.220 nan 4.420 nan 0.000 0.276 178 P C -0.064 177.308 177.300 0.121 0.000 1.252 178 P CA -0.209 62.967 63.100 0.126 0.000 0.802 178 P CB 1.023 32.784 31.700 0.101 0.000 1.035 179 M N -2.006 117.659 119.600 0.108 0.000 2.961 179 M HA -0.155 4.330 4.480 0.009 0.000 0.198 179 M C 0.358 176.723 176.300 0.108 0.000 0.610 179 M CA 1.195 56.554 55.300 0.100 0.000 0.755 179 M CB -2.771 29.864 32.600 0.059 0.000 2.707 179 M HN 0.379 nan 8.290 nan 0.000 0.299 180 V N -3.016 116.973 119.914 0.125 0.000 2.872 180 V HA 0.774 4.899 4.120 0.009 0.000 0.367 180 V C 1.437 177.628 176.094 0.162 0.000 1.343 180 V CA 0.438 62.829 62.300 0.152 0.000 1.219 180 V CB 0.045 31.945 31.823 0.129 0.000 1.308 180 V HN 0.332 nan 8.190 nan 0.000 0.610 181 A N 1.830 124.704 122.820 0.090 0.000 1.841 181 A HA 0.039 4.364 4.320 0.009 0.000 0.216 181 A C 2.457 180.001 177.584 -0.067 0.000 1.199 181 A CA 2.804 54.821 52.037 -0.034 0.000 0.621 181 A CB -0.999 17.912 19.000 -0.147 0.000 0.835 181 A HN 1.375 nan 8.150 nan 0.000 0.445 182 A N -1.801 120.976 122.820 -0.073 0.000 1.883 182 A HA -0.171 4.154 4.320 0.009 0.000 0.217 182 A C 2.183 179.721 177.584 -0.078 0.000 1.186 182 A CA 1.856 53.797 52.037 -0.160 0.000 0.624 182 A CB -0.992 17.807 19.000 -0.335 0.000 0.822 182 A HN 0.825 nan 8.150 nan 0.000 0.444 183 Y N 0.537 120.796 120.300 -0.068 0.000 2.193 183 Y HA -0.217 4.334 4.550 0.002 0.000 0.285 183 Y C 2.886 178.794 175.900 0.013 0.000 1.166 183 Y CA 1.948 60.044 58.100 -0.006 0.000 1.181 183 Y CB -0.272 38.225 38.460 0.061 0.000 0.976 183 Y HN 0.326 nan 8.280 nan 0.000 0.520 184 S N -0.344 115.454 115.700 0.163 0.000 2.357 184 S HA -0.130 4.345 4.470 0.009 0.000 0.221 184 S C 2.272 176.901 174.600 0.049 0.000 1.031 184 S CA 1.025 59.319 58.200 0.156 0.000 0.982 184 S CB -0.805 62.478 63.200 0.138 0.000 0.853 184 S HN 0.632 nan 8.310 nan 0.000 0.458 185 A N 1.373 124.133 122.820 -0.101 0.000 1.908 185 A HA -0.118 4.207 4.320 0.009 0.000 0.218 185 A C 2.432 179.927 177.584 -0.147 0.000 1.181 185 A CA 2.469 54.410 52.037 -0.162 0.000 0.627 185 A CB -1.253 17.620 19.000 -0.213 0.000 0.818 185 A HN 0.788 nan 8.150 nan 0.000 0.445 186 S N -0.626 114.967 115.700 -0.178 0.000 2.368 186 S HA -0.126 4.349 4.470 0.009 0.000 0.224 186 S C 1.880 176.355 174.600 -0.209 0.000 1.029 186 S CA 1.281 59.350 58.200 -0.218 0.000 0.988 186 S CB -0.238 62.838 63.200 -0.207 0.000 0.838 186 S HN 0.436 nan 8.310 nan 0.000 0.462 187 K N 0.680 120.958 120.400 -0.204 0.000 2.097 187 K HA 0.130 4.455 4.320 0.009 0.000 0.205 187 K C 1.718 178.292 176.600 -0.044 0.000 1.050 187 K CA 0.899 57.092 56.287 -0.157 0.000 0.938 187 K CB -0.754 31.628 32.500 -0.196 0.000 0.718 187 K HN 0.508 nan 8.250 nan 0.000 0.442 188 F N 1.432 121.295 119.950 -0.145 0.000 2.134 188 F HA -0.202 4.338 4.527 0.021 0.000 0.299 188 F C 2.445 178.154 175.800 -0.152 0.000 1.097 188 F CA 1.152 59.085 58.000 -0.112 0.000 1.264 188 F CB -0.312 38.618 39.000 -0.117 0.000 1.001 188 F HN 0.021 nan 8.300 nan 0.000 0.479 189 A N 0.227 122.980 122.820 -0.111 0.000 1.940 189 A HA -0.191 4.134 4.320 0.009 0.000 0.219 189 A C 2.182 179.644 177.584 -0.205 0.000 1.176 189 A CA 1.596 53.371 52.037 -0.436 0.000 0.631 189 A CB -1.102 17.218 19.000 -1.133 0.000 0.814 189 A HN 0.415 nan 8.150 nan 0.000 0.446 190 L N -0.670 120.570 121.223 0.028 0.000 2.046 190 L HA -0.196 4.149 4.340 0.009 0.000 0.208 190 L C 2.499 179.599 176.870 0.385 0.000 1.077 190 L CA 1.642 56.719 54.840 0.396 0.000 0.747 190 L CB -0.608 41.608 42.059 0.261 0.000 0.896 190 L HN 0.414 nan 8.230 nan 0.000 0.432 191 D N 0.289 120.777 120.400 0.147 0.000 2.084 191 D HA -0.157 4.488 4.640 0.009 0.000 0.194 191 D C 2.116 178.479 176.300 0.105 0.000 0.990 191 D CA 1.683 55.736 54.000 0.089 0.000 0.826 191 D CB -0.247 40.514 40.800 -0.066 0.000 0.971 191 D HN 0.200 nan 8.370 nan 0.000 0.453 192 G N -0.769 108.077 108.800 0.076 0.000 2.442 192 G HA2 -0.265 3.700 3.960 0.009 0.000 0.219 192 G HA3 -0.265 3.700 3.960 0.009 0.000 0.219 192 G C 1.669 176.625 174.900 0.094 0.000 1.141 192 G CA 0.761 45.900 45.100 0.065 0.000 0.763 192 G HN 0.385 nan 8.290 nan 0.000 0.554 193 F N 0.190 120.150 119.950 0.017 0.000 2.094 193 F HA 0.192 4.723 4.527 0.007 0.000 0.291 193 F C 2.305 178.018 175.800 -0.144 0.000 1.109 193 F CA 1.094 59.063 58.000 -0.052 0.000 1.221 193 F CB -0.039 38.974 39.000 0.020 0.000 1.014 193 F HN 0.097 nan 8.300 nan 0.000 0.473 194 F N 0.177 120.192 119.950 0.108 0.000 2.293 194 F HA -0.138 4.393 4.527 0.007 0.000 0.300 194 F C 2.553 178.272 175.800 -0.136 0.000 1.086 194 F CA 1.293 59.263 58.000 -0.050 0.000 1.375 194 F CB -0.696 38.382 39.000 0.129 0.000 1.045 194 F HN -0.081 nan 8.300 nan 0.000 0.516 195 S N -0.961 114.779 115.700 0.067 0.000 2.387 195 S HA -0.183 4.293 4.470 0.009 0.000 0.226 195 S C 2.247 176.792 174.600 -0.092 0.000 1.026 195 S CA 1.230 59.430 58.200 0.000 0.000 0.972 195 S CB -0.428 62.785 63.200 0.022 0.000 0.814 195 S HN 0.386 nan 8.310 nan 0.000 0.477 196 S N 2.157 117.765 115.700 -0.154 0.000 2.368 196 S HA -0.062 4.413 4.470 0.009 0.000 0.224 196 S C 1.975 176.384 174.600 -0.319 0.000 1.029 196 S CA 1.248 59.327 58.200 -0.202 0.000 0.988 196 S CB -0.553 62.529 63.200 -0.197 0.000 0.838 196 S HN 0.635 nan 8.310 nan 0.000 0.462 197 I N -0.664 119.591 120.570 -0.524 0.000 2.493 197 I HA 0.013 4.188 4.170 0.009 0.000 0.254 197 I C 2.519 178.205 176.117 -0.719 0.000 1.160 197 I CA 1.131 62.005 61.300 -0.711 0.000 1.445 197 I CB -0.463 36.953 38.000 -0.973 0.000 1.086 197 I HN 0.197 nan 8.210 nan 0.000 0.433 198 R N 1.948 122.208 120.500 -0.400 0.000 2.081 198 R HA -0.140 4.205 4.340 0.009 0.000 0.235 198 R C 2.216 178.441 176.300 -0.126 0.000 1.131 198 R CA 1.637 57.610 56.100 -0.212 0.000 0.960 198 R CB -0.101 30.165 30.300 -0.057 0.000 0.856 198 R HN 0.436 nan 8.270 nan 0.000 0.436 199 K N 0.224 120.552 120.400 -0.120 0.000 2.148 199 K HA -0.140 4.185 4.320 0.009 0.000 0.204 199 K C 1.965 178.531 176.600 -0.057 0.000 1.050 199 K CA 1.398 57.648 56.287 -0.061 0.000 0.942 199 K CB -0.033 32.435 32.500 -0.053 0.000 0.724 199 K HN 0.363 nan 8.250 nan 0.000 0.446 200 E N -0.079 120.044 120.200 -0.128 0.000 2.110 200 E HA -0.169 4.186 4.350 0.009 0.000 0.193 200 E C 1.570 178.239 176.600 0.115 0.000 0.988 200 E CA 1.043 57.407 56.400 -0.061 0.000 0.804 200 E CB -0.017 29.598 29.700 -0.142 0.000 0.745 200 E HN 0.303 nan 8.360 nan 0.000 0.458 201 Y N 0.042 120.328 120.300 -0.024 0.000 2.516 201 Y HA 0.042 4.598 4.550 0.010 0.000 0.291 201 Y C 2.348 178.248 175.900 -0.002 0.000 1.131 201 Y CA 0.101 58.196 58.100 -0.008 0.000 1.281 201 Y CB -0.270 38.192 38.460 0.004 0.000 1.013 201 Y HN -0.054 nan 8.280 nan 0.000 0.554 202 S N -0.361 115.425 115.700 0.142 0.000 2.414 202 S HA -0.072 4.403 4.470 0.009 0.000 0.227 202 S C 2.051 176.686 174.600 0.059 0.000 1.022 202 S CA 1.243 59.493 58.200 0.084 0.000 0.958 202 S CB -0.288 62.945 63.200 0.055 0.000 0.797 202 S HN 0.370 nan 8.310 nan 0.000 0.493 203 V N -1.520 118.426 119.914 0.054 0.000 3.650 203 V HA 0.304 4.429 4.120 0.009 0.000 0.271 203 V C 1.188 177.305 176.094 0.039 0.000 1.281 203 V CA 0.590 62.910 62.300 0.033 0.000 1.120 203 V CB 0.124 31.956 31.823 0.016 0.000 0.856 203 V HN 0.235 nan 8.190 nan 0.000 0.443 204 S N 0.178 115.916 115.700 0.063 0.000 2.556 204 S HA 0.249 4.724 4.470 0.009 0.000 0.216 204 S C 0.962 175.577 174.600 0.025 0.000 0.970 204 S CA 0.186 58.416 58.200 0.050 0.000 0.912 204 S CB -0.024 63.224 63.200 0.081 0.000 0.790 204 S HN 0.623 nan 8.310 nan 0.000 0.504 205 R N 0.238 120.757 120.500 0.032 0.000 4.000 205 R HA -0.123 4.223 4.340 0.009 0.000 0.348 205 R C -0.369 175.924 176.300 -0.013 0.000 1.204 205 R CA 0.366 56.475 56.100 0.015 0.000 0.987 205 R CB -2.675 27.628 30.300 0.006 0.000 1.446 205 R HN 0.247 nan 8.270 nan 0.000 0.555 206 V N 1.653 121.543 119.914 -0.040 0.000 2.540 206 V HA -0.042 4.083 4.120 0.009 0.000 0.297 206 V C 1.079 177.117 176.094 -0.093 0.000 1.024 206 V CA 0.516 62.729 62.300 -0.145 0.000 1.105 206 V CB 0.870 32.448 31.823 -0.408 0.000 0.938 206 V HN 0.249 nan 8.190 nan 0.000 0.482 207 N N 5.339 123.990 118.700 -0.081 0.000 3.271 207 N HA 0.244 4.989 4.740 0.009 0.000 0.303 207 N C -1.019 174.479 175.510 -0.021 0.000 1.415 207 N CA -0.021 53.013 53.050 -0.027 0.000 1.159 207 N CB 0.342 38.820 38.487 -0.016 0.000 1.432 207 N HN 0.398 nan 8.380 nan 0.000 0.521 208 V N 0.933 120.842 119.914 -0.009 0.000 2.525 208 V HA 0.395 4.520 4.120 0.009 0.000 0.299 208 V C 0.115 176.285 176.094 0.127 0.000 1.034 208 V CA -1.105 61.217 62.300 0.035 0.000 0.863 208 V CB 1.451 33.270 31.823 -0.007 0.000 0.999 208 V HN 0.462 nan 8.190 nan 0.000 0.423 209 S N 5.485 121.243 115.700 0.097 0.000 2.580 209 S HA 0.737 5.212 4.470 0.009 0.000 0.274 209 S C -0.523 174.142 174.600 0.108 0.000 1.329 209 S CA -0.460 57.799 58.200 0.098 0.000 1.036 209 S CB 0.919 64.155 63.200 0.059 0.000 0.919 209 S HN 0.537 nan 8.310 nan 0.000 0.515 210 I N 2.039 122.667 120.570 0.098 0.000 2.418 210 I HA 0.288 4.463 4.170 0.009 0.000 0.287 210 I C -0.432 175.697 176.117 0.021 0.000 1.008 210 I CA -0.400 60.945 61.300 0.074 0.000 1.104 210 I CB 2.150 40.223 38.000 0.122 0.000 1.264 210 I HN 0.618 nan 8.210 nan 0.000 0.438 211 T N 7.075 121.616 114.554 -0.020 0.000 2.809 211 T HA 0.381 4.736 4.350 0.009 0.000 0.296 211 T C -0.518 174.141 174.700 -0.068 0.000 1.015 211 T CA -0.353 61.719 62.100 -0.047 0.000 0.954 211 T CB 0.981 69.816 68.868 -0.056 0.000 0.950 211 T HN 0.191 nan 8.240 nan 0.000 0.450 212 L N 4.499 125.689 121.223 -0.055 0.000 2.276 212 L HA 0.507 4.853 4.340 0.009 0.000 0.286 212 L C -0.684 176.147 176.870 -0.065 0.000 1.061 212 L CA -0.499 54.315 54.840 -0.045 0.000 0.807 212 L CB 0.059 42.117 42.059 -0.002 0.000 1.177 212 L HN 0.709 nan 8.230 nan 0.000 0.429 213 C N 5.228 124.502 119.300 -0.043 0.000 2.264 213 C HA 0.525 4.991 4.460 0.009 0.000 0.324 213 C C 0.021 175.028 174.990 0.029 0.000 1.267 213 C CA -1.130 57.866 59.018 -0.036 0.000 1.618 213 C CB 0.476 28.196 27.740 -0.033 0.000 2.278 213 C HN 0.548 nan 8.230 nan 0.000 0.499 214 V N 5.997 125.958 119.914 0.077 0.000 2.334 214 V HA 0.363 4.488 4.120 0.009 0.000 0.267 214 V C -0.016 176.191 176.094 0.187 0.000 1.040 214 V CA -0.018 62.377 62.300 0.160 0.000 0.866 214 V CB 0.315 32.303 31.823 0.275 0.000 1.019 214 V HN 0.697 nan 8.190 nan 0.000 0.468 215 L N 4.329 125.647 121.223 0.159 0.000 2.329 215 L HA 0.758 5.103 4.340 0.009 0.000 0.279 215 L C 1.073 178.032 176.870 0.148 0.000 1.014 215 L CA -0.346 54.601 54.840 0.178 0.000 0.814 215 L CB 1.609 43.766 42.059 0.163 0.000 1.257 215 L HN 0.673 nan 8.230 nan 0.000 0.424 216 G N 1.639 110.514 108.800 0.124 0.000 2.489 216 G HA2 0.303 4.268 3.960 0.009 0.000 0.271 216 G HA3 0.303 4.268 3.960 0.009 0.000 0.271 216 G C -0.487 174.448 174.900 0.058 0.000 1.427 216 G CA -0.725 44.417 45.100 0.069 0.000 1.057 216 G HN 0.448 nan 8.290 nan 0.000 0.532 217 L N 0.497 121.726 121.223 0.010 0.000 2.584 217 L HA 0.209 4.554 4.340 0.009 0.000 0.272 217 L C -0.342 176.553 176.870 0.042 0.000 1.195 217 L CA 0.146 54.988 54.840 0.002 0.000 0.920 217 L CB -0.112 41.926 42.059 -0.034 0.000 1.173 217 L HN 0.120 nan 8.230 nan 0.000 0.489 218 I N 4.449 125.052 120.570 0.056 0.000 2.530 218 I HA 0.234 4.409 4.170 0.009 0.000 0.297 218 I C 0.161 176.305 176.117 0.045 0.000 1.011 218 I CA -0.707 60.641 61.300 0.080 0.000 1.107 218 I CB 1.530 39.589 38.000 0.098 0.000 1.285 218 I HN 0.613 nan 8.210 nan 0.000 0.436 219 D N 2.420 122.848 120.400 0.046 0.000 2.856 219 D HA -0.027 4.619 4.640 0.009 0.000 0.242 219 D C 0.577 176.889 176.300 0.020 0.000 1.226 219 D CA -0.287 53.728 54.000 0.026 0.000 0.855 219 D CB -0.645 40.171 40.800 0.027 0.000 1.065 219 D HN 0.581 nan 8.370 nan 0.000 0.462 220 T N -3.487 111.079 114.554 0.019 0.000 2.868 220 T HA 0.094 4.449 4.350 0.009 0.000 0.292 220 T C 1.151 175.854 174.700 0.005 0.000 1.028 220 T CA -0.503 61.603 62.100 0.012 0.000 1.059 220 T CB 1.989 70.866 68.868 0.014 0.000 0.991 220 T HN 0.169 nan 8.240 nan 0.000 0.531 221 E N 1.107 121.308 120.200 0.002 0.000 2.110 221 E HA -0.151 4.204 4.350 0.009 0.000 0.193 221 E C 1.878 178.477 176.600 -0.002 0.000 0.988 221 E CA 1.746 58.145 56.400 -0.001 0.000 0.804 221 E CB -0.601 29.098 29.700 -0.002 0.000 0.745 221 E HN 0.807 nan 8.360 nan 0.000 0.458 222 T N 0.192 114.747 114.554 0.002 0.000 2.821 222 T HA -0.049 4.306 4.350 0.009 0.000 0.267 222 T C 1.801 176.497 174.700 -0.008 0.000 1.046 222 T CA 1.050 63.151 62.100 0.002 0.000 1.139 222 T CB -0.280 68.597 68.868 0.014 0.000 0.871 222 T HN 0.369 nan 8.240 nan 0.000 0.454 223 A N 2.029 124.844 122.820 -0.008 0.000 1.873 223 A HA -0.019 4.306 4.320 0.009 0.000 0.215 223 A C 2.222 179.790 177.584 -0.028 0.000 1.186 223 A CA 1.255 53.278 52.037 -0.023 0.000 0.616 223 A CB -0.501 18.491 19.000 -0.013 0.000 0.823 223 A HN 0.315 nan 8.150 nan 0.000 0.442 224 M N -0.446 119.144 119.600 -0.017 0.000 2.557 224 M HA -0.047 4.438 4.480 0.009 0.000 0.259 224 M C 2.194 178.482 176.300 -0.020 0.000 1.086 224 M CA 1.674 56.962 55.300 -0.018 0.000 1.096 224 M CB -1.118 31.475 32.600 -0.011 0.000 1.424 224 M HN 0.562 nan 8.290 nan 0.000 0.488 225 K N -0.120 120.269 120.400 -0.018 0.000 2.356 225 K HA 0.455 4.780 4.320 0.009 0.000 0.195 225 K C 1.946 178.531 176.600 -0.024 0.000 1.037 225 K CA 0.959 57.235 56.287 -0.018 0.000 1.014 225 K CB -0.525 31.967 32.500 -0.014 0.000 0.815 225 K HN 0.396 nan 8.250 nan 0.000 0.507 226 A N 0.581 123.383 122.820 -0.030 0.000 1.984 226 A HA 0.231 4.556 4.320 0.009 0.000 0.214 226 A C 2.397 179.954 177.584 -0.045 0.000 1.173 226 A CA 1.642 53.655 52.037 -0.039 0.000 0.673 226 A CB -0.177 18.793 19.000 -0.051 0.000 0.830 226 A HN 0.755 nan 8.150 nan 0.000 0.453 227 V N -3.946 115.940 119.914 -0.047 0.000 2.627 227 V HA 0.031 4.156 4.120 0.009 0.000 0.239 227 V C 1.952 178.023 176.094 -0.039 0.000 1.077 227 V CA 1.604 63.874 62.300 -0.051 0.000 1.103 227 V CB -0.830 30.955 31.823 -0.065 0.000 0.802 227 V HN 0.223 nan 8.190 nan 0.000 0.482 228 S N 1.699 117.379 115.700 -0.034 0.000 2.428 228 S HA -0.180 4.295 4.470 0.009 0.000 0.240 228 S C 1.902 176.487 174.600 -0.025 0.000 1.036 228 S CA 1.966 60.150 58.200 -0.028 0.000 1.009 228 S CB -1.101 62.085 63.200 -0.023 0.000 0.803 228 S HN 0.958 nan 8.310 nan 0.000 0.486 229 G N 2.029 110.815 108.800 -0.024 0.000 2.552 229 G HA2 0.032 3.997 3.960 0.009 0.000 0.216 229 G HA3 0.032 3.997 3.960 0.009 0.000 0.216 229 G C 0.997 175.884 174.900 -0.021 0.000 1.240 229 G CA 1.269 46.356 45.100 -0.022 0.000 0.796 229 G HN 0.641 nan 8.290 nan 0.000 0.568 230 I N 0.476 121.032 120.570 -0.024 0.000 2.926 230 I HA 0.726 4.901 4.170 0.009 0.000 0.198 230 I C 1.527 177.629 176.117 -0.025 0.000 1.339 230 I CA -0.216 61.071 61.300 -0.022 0.000 0.659 230 I CB -0.972 37.015 38.000 -0.021 0.000 1.805 230 I HN 0.783 nan 8.210 nan 0.000 0.995 231 V N 0.126 120.025 119.914 -0.025 0.000 2.740 231 V HA 0.556 4.681 4.120 0.009 0.000 0.303 231 V C 0.371 176.442 176.094 -0.039 0.000 1.054 231 V CA 0.694 62.977 62.300 -0.027 0.000 1.106 231 V CB -1.028 30.782 31.823 -0.023 0.000 0.957 231 V HN 2.227 nan 8.190 nan 0.000 0.486 232 H N 2.591 121.637 119.070 -0.039 0.000 2.906 232 H HA 0.979 5.540 4.556 0.009 0.000 0.337 232 H C -0.278 175.021 175.328 -0.049 0.000 1.257 232 H CA 0.036 56.056 56.048 -0.046 0.000 1.192 232 H CB 1.759 31.497 29.762 -0.039 0.000 1.912 232 H HN 1.371 nan 8.280 nan 0.000 0.573 233 M N -0.177 119.391 119.600 -0.054 0.000 2.812 233 M HA 0.488 4.973 4.480 0.009 0.000 0.285 233 M C -1.025 175.244 176.300 -0.051 0.000 1.216 233 M CA -0.753 54.513 55.300 -0.057 0.000 0.749 233 M CB 2.266 34.824 32.600 -0.069 0.000 1.756 233 M HN 0.764 nan 8.290 nan 0.000 0.439 234 Q N 1.311 121.076 119.800 -0.058 0.000 2.349 234 Q HA 0.719 5.064 4.340 0.009 0.000 0.254 234 Q C -1.656 174.318 176.000 -0.044 0.000 0.980 234 Q CA -0.138 55.633 55.803 -0.053 0.000 0.924 234 Q CB 0.718 29.414 28.738 -0.070 0.000 1.209 234 Q HN 0.711 nan 8.270 nan 0.000 0.445 235 A N 3.785 126.590 122.820 -0.025 0.000 2.309 235 A HA 0.727 5.052 4.320 0.009 0.000 0.290 235 A C -0.012 177.583 177.584 0.018 0.000 1.206 235 A CA -0.064 51.970 52.037 -0.005 0.000 0.850 235 A CB 0.301 19.302 19.000 0.001 0.000 1.118 235 A HN 0.964 nan 8.150 nan 0.000 0.523 236 A N 4.419 127.265 122.820 0.042 0.000 2.406 236 A HA 0.601 4.926 4.320 0.009 0.000 0.243 236 A C -2.307 175.372 177.584 0.158 0.000 1.082 236 A CA -1.219 50.883 52.037 0.109 0.000 0.786 236 A CB -0.312 18.785 19.000 0.163 0.000 1.029 236 A HN 0.639 nan 8.150 nan 0.000 0.495 237 P HA 0.168 nan 4.420 nan 0.000 0.282 237 P C -0.038 177.320 177.300 0.097 0.000 1.262 237 P CA -0.352 62.821 63.100 0.122 0.000 0.773 237 P CB 0.993 32.762 31.700 0.114 0.000 0.879 238 K N 3.615 124.051 120.400 0.061 0.000 2.147 238 K HA -0.170 4.155 4.320 0.009 0.000 0.205 238 K C 1.270 177.879 176.600 0.015 0.000 1.049 238 K CA 1.182 57.485 56.287 0.028 0.000 0.936 238 K CB -0.308 32.207 32.500 0.024 0.000 0.722 238 K HN 0.322 nan 8.250 nan 0.000 0.446 239 E N 2.076 122.311 120.200 0.060 0.000 2.017 239 E HA -0.224 4.132 4.350 0.009 0.000 0.193 239 E C 1.848 178.521 176.600 0.121 0.000 0.997 239 E CA 1.491 57.979 56.400 0.146 0.000 0.804 239 E CB -0.405 29.382 29.700 0.144 0.000 0.757 239 E HN 0.410 nan 8.360 nan 0.000 0.448 240 E N 0.767 120.975 120.200 0.013 0.000 2.077 240 E HA -0.130 4.225 4.350 0.009 0.000 0.193 240 E C 2.219 178.553 176.600 -0.443 0.000 0.989 240 E CA 1.261 57.586 56.400 -0.125 0.000 0.800 240 E CB -0.614 29.084 29.700 -0.004 0.000 0.746 240 E HN 0.396 nan 8.360 nan 0.000 0.452 241 C N 0.436 119.389 119.300 -0.578 0.000 2.398 241 C HA -0.222 4.244 4.460 0.009 0.000 0.276 241 C C 2.773 177.474 174.990 -0.482 0.000 1.222 241 C CA 1.488 59.992 59.018 -0.857 0.000 1.746 241 C CB -1.136 26.354 27.740 -0.418 0.000 2.039 241 C HN 0.514 nan 8.230 nan 0.000 0.470 242 A N -0.007 122.643 122.820 -0.285 0.000 1.883 242 A HA -0.158 4.167 4.320 0.009 0.000 0.217 242 A C 2.109 179.463 177.584 -0.382 0.000 1.186 242 A CA 2.036 53.941 52.037 -0.220 0.000 0.624 242 A CB -0.923 18.060 19.000 -0.029 0.000 0.822 242 A HN 0.693 nan 8.150 nan 0.000 0.444 243 L N -0.462 120.387 121.223 -0.624 0.000 2.083 243 L HA -0.114 4.231 4.340 0.009 0.000 0.209 243 L C 2.111 178.692 176.870 -0.481 0.000 1.083 243 L CA 2.170 56.590 54.840 -0.700 0.000 0.752 243 L CB -0.558 41.056 42.059 -0.740 0.000 0.899 243 L HN 0.331 nan 8.230 nan 0.000 0.433 244 E N -0.048 119.894 120.200 -0.429 0.000 2.072 244 E HA -0.171 4.184 4.350 0.009 0.000 0.191 244 E C 2.346 178.777 176.600 -0.281 0.000 0.985 244 E CA 1.585 57.782 56.400 -0.338 0.000 0.801 244 E CB -0.317 29.191 29.700 -0.321 0.000 0.750 244 E HN 0.583 nan 8.360 nan 0.000 0.452 245 I N 0.873 121.285 120.570 -0.264 0.000 2.127 245 I HA -0.298 3.877 4.170 0.009 0.000 0.241 245 I C 2.428 178.437 176.117 -0.180 0.000 1.075 245 I CA 1.096 62.286 61.300 -0.183 0.000 1.334 245 I CB -0.284 37.631 38.000 -0.142 0.000 1.040 245 I HN 0.046 nan 8.210 nan 0.000 0.405 246 I N 0.439 120.881 120.570 -0.214 0.000 2.179 246 I HA -0.308 3.867 4.170 0.009 0.000 0.242 246 I C 2.558 178.532 176.117 -0.238 0.000 1.088 246 I CA 1.495 62.691 61.300 -0.173 0.000 1.357 246 I CB -0.429 37.484 38.000 -0.146 0.000 1.051 246 I HN 0.162 nan 8.210 nan 0.000 0.409 247 K N 0.804 120.909 120.400 -0.491 0.000 2.009 247 K HA -0.148 4.177 4.320 0.009 0.000 0.210 247 K C 2.220 178.652 176.600 -0.280 0.000 1.049 247 K CA 1.619 57.470 56.287 -0.726 0.000 0.929 247 K CB -0.722 31.183 32.500 -0.993 0.000 0.714 247 K HN 0.461 nan 8.250 nan 0.000 0.440 248 G N 1.113 109.781 108.800 -0.219 0.000 2.529 248 G HA2 -0.304 3.661 3.960 0.009 0.000 0.219 248 G HA3 -0.304 3.661 3.960 0.009 0.000 0.219 248 G C 1.616 176.471 174.900 -0.074 0.000 1.177 248 G CA 1.381 46.404 45.100 -0.129 0.000 0.773 248 G HN 0.451 nan 8.290 nan 0.000 0.573 249 G N 0.944 109.702 108.800 -0.069 0.000 2.418 249 G HA2 0.054 4.019 3.960 0.009 0.000 0.217 249 G HA3 0.054 4.019 3.960 0.009 0.000 0.217 249 G C 2.075 176.987 174.900 0.019 0.000 1.158 249 G CA 1.534 46.619 45.100 -0.025 0.000 0.771 249 G HN 0.734 nan 8.290 nan 0.000 0.545 250 A N 0.449 123.298 122.820 0.048 0.000 1.940 250 A HA 0.117 4.442 4.320 0.009 0.000 0.219 250 A C 2.242 179.901 177.584 0.125 0.000 1.176 250 A CA 1.079 53.199 52.037 0.138 0.000 0.631 250 A CB -0.300 18.899 19.000 0.333 0.000 0.814 250 A HN 0.363 nan 8.150 nan 0.000 0.446 251 L N -1.836 119.447 121.223 0.100 0.000 2.591 251 L HA 0.104 4.450 4.340 0.009 0.000 0.228 251 L C 0.525 177.423 176.870 0.045 0.000 1.133 251 L CA 0.072 54.962 54.840 0.083 0.000 0.880 251 L CB -0.149 41.956 42.059 0.077 0.000 1.033 251 L HN 0.424 nan 8.230 nan 0.000 0.450 252 R N -0.366 120.154 120.500 0.034 0.000 3.770 252 R HA -0.195 4.150 4.340 0.009 0.000 0.305 252 R C 0.067 176.376 176.300 0.015 0.000 1.184 252 R CA 0.337 56.453 56.100 0.027 0.000 0.823 252 R CB -2.104 28.218 30.300 0.037 0.000 1.285 252 R HN 0.502 nan 8.270 nan 0.000 0.499 253 Q N 0.535 120.333 119.800 -0.004 0.000 2.524 253 Q HA 0.017 4.362 4.340 0.009 0.000 0.246 253 Q C 1.134 177.119 176.000 -0.026 0.000 1.063 253 Q CA 0.143 55.934 55.803 -0.020 0.000 0.945 253 Q CB 0.533 29.240 28.738 -0.052 0.000 1.292 253 Q HN 0.247 nan 8.270 nan 0.000 0.518 254 E N 0.696 120.879 120.200 -0.027 0.000 2.042 254 E HA -0.054 4.301 4.350 0.009 0.000 0.189 254 E C -0.180 176.384 176.600 -0.061 0.000 0.974 254 E CA 0.847 57.235 56.400 -0.020 0.000 0.806 254 E CB 0.386 30.089 29.700 0.005 0.000 0.769 254 E HN 0.507 nan 8.360 nan 0.000 0.451 255 E N 0.191 120.315 120.200 -0.126 0.000 2.281 255 E HA 0.502 4.857 4.350 0.009 0.000 0.262 255 E C -1.210 175.114 176.600 -0.460 0.000 0.933 255 E CA -0.650 55.592 56.400 -0.263 0.000 0.809 255 E CB 3.077 32.629 29.700 -0.246 0.000 1.242 255 E HN -0.180 nan 8.360 nan 0.000 0.418 256 V N 2.236 121.817 119.914 -0.555 0.000 2.610 256 V HA 0.243 4.368 4.120 0.009 0.000 0.298 256 V C -1.656 174.186 176.094 -0.420 0.000 1.067 256 V CA -0.812 61.202 62.300 -0.477 0.000 0.894 256 V CB 0.720 32.415 31.823 -0.212 0.000 1.015 256 V HN 0.545 nan 8.190 nan 0.000 0.432 257 Y N 4.202 124.538 120.300 0.060 0.000 2.342 257 Y HA 0.691 5.246 4.550 0.009 0.000 0.334 257 Y C -0.547 175.436 175.900 0.138 0.000 1.067 257 Y CA -0.850 57.296 58.100 0.077 0.000 1.128 257 Y CB 1.462 39.949 38.460 0.046 0.000 1.200 257 Y HN 0.652 nan 8.280 nan 0.000 0.464 258 Y N 2.760 123.141 120.300 0.136 0.000 2.315 258 Y HA 0.432 4.987 4.550 0.008 0.000 0.324 258 Y C -1.632 174.311 175.900 0.070 0.000 1.062 258 Y CA -0.917 57.228 58.100 0.075 0.000 1.159 258 Y CB 1.398 39.871 38.460 0.023 0.000 1.145 258 Y HN 0.829 nan 8.280 nan 0.000 0.442 259 D N 1.738 121.875 120.400 -0.437 0.000 2.602 259 D HA 0.379 5.024 4.640 0.009 0.000 0.236 259 D C 0.188 176.246 176.300 -0.402 0.000 1.209 259 D CA -0.299 53.515 54.000 -0.311 0.000 0.831 259 D CB 2.149 42.893 40.800 -0.094 0.000 1.478 259 D HN 0.371 nan 8.370 nan 0.000 0.438 260 S N 0.289 115.833 115.700 -0.260 0.000 2.369 260 S HA -0.138 4.337 4.470 0.009 0.000 0.225 260 S C 1.094 175.594 174.600 -0.168 0.000 1.043 260 S CA 1.023 59.104 58.200 -0.199 0.000 1.074 260 S CB -0.449 62.676 63.200 -0.126 0.000 0.962 260 S HN 0.508 nan 8.310 nan 0.000 0.433 261 S N 0.483 116.101 115.700 -0.137 0.000 2.564 261 S HA 0.216 4.691 4.470 0.009 0.000 0.278 261 S C 0.799 175.384 174.600 -0.024 0.000 1.333 261 S CA -0.601 57.528 58.200 -0.118 0.000 1.048 261 S CB 0.508 63.639 63.200 -0.116 0.000 0.900 261 S HN 0.157 nan 8.310 nan 0.000 0.505 262 L N 4.308 125.565 121.223 0.056 0.000 2.313 262 L HA 0.181 4.526 4.340 0.009 0.000 0.214 262 L C 1.443 178.490 176.870 0.294 0.000 1.119 262 L CA 0.948 55.887 54.840 0.165 0.000 0.809 262 L CB -0.547 41.634 42.059 0.204 0.000 0.933 262 L HN 0.755 nan 8.230 nan 0.000 0.449 263 W N -0.657 120.621 121.300 -0.036 0.000 2.699 263 W HA 0.019 4.682 4.660 0.005 0.000 0.249 263 W C 2.297 178.793 176.519 -0.039 0.000 1.280 263 W CA 0.589 57.915 57.345 -0.032 0.000 1.345 263 W CB -1.517 27.929 29.460 -0.023 0.000 1.128 263 W HN 0.056 nan 8.180 nan 0.000 0.642 264 T N -0.625 114.031 114.554 0.170 0.000 2.837 264 T HA -0.147 4.208 4.350 0.009 0.000 0.248 264 T C 2.099 176.801 174.700 0.002 0.000 1.033 264 T CA 2.484 64.627 62.100 0.071 0.000 1.150 264 T CB -0.862 68.029 68.868 0.038 0.000 0.865 264 T HN 0.168 nan 8.240 nan 0.000 0.425 265 T N 2.185 116.741 114.554 0.005 0.000 2.653 265 T HA -0.205 4.150 4.350 0.009 0.000 0.267 265 T C 1.875 176.501 174.700 -0.123 0.000 1.037 265 T CA 1.326 63.405 62.100 -0.035 0.000 1.159 265 T CB -0.910 67.994 68.868 0.060 0.000 0.859 265 T HN 0.065 nan 8.240 nan 0.000 0.449 266 L N 0.791 121.986 121.223 -0.047 0.000 2.046 266 L HA 0.156 4.501 4.340 0.009 0.000 0.208 266 L C 2.691 179.496 176.870 -0.109 0.000 1.077 266 L CA 1.389 56.188 54.840 -0.067 0.000 0.747 266 L CB -0.836 41.195 42.059 -0.046 0.000 0.896 266 L HN 0.345 nan 8.230 nan 0.000 0.432 267 L N -1.692 119.476 121.223 -0.092 0.000 2.240 267 L HA -0.112 4.233 4.340 0.009 0.000 0.211 267 L C 2.330 179.114 176.870 -0.144 0.000 1.106 267 L CA 0.612 55.399 54.840 -0.088 0.000 0.793 267 L CB -0.332 41.707 42.059 -0.033 0.000 0.927 267 L HN 0.182 nan 8.230 nan 0.000 0.446 268 I N -0.273 120.152 120.570 -0.241 0.000 2.286 268 I HA -0.218 3.957 4.170 0.009 0.000 0.248 268 I C 1.665 177.543 176.117 -0.398 0.000 1.115 268 I CA 0.468 61.563 61.300 -0.340 0.000 1.392 268 I CB -0.203 37.488 38.000 -0.515 0.000 1.065 268 I HN 0.204 nan 8.210 nan 0.000 0.418 269 R N 2.445 122.669 120.500 -0.459 0.000 2.585 269 R HA -0.063 4.282 4.340 0.009 0.000 0.275 269 R C -0.078 176.160 176.300 -0.104 0.000 1.018 269 R CA 0.380 56.340 56.100 -0.234 0.000 1.072 269 R CB 0.244 30.462 30.300 -0.136 0.000 0.953 269 R HN 0.063 nan 8.270 nan 0.000 0.419 270 N N 4.938 123.616 118.700 -0.036 0.000 2.623 270 N HA 0.286 5.031 4.740 0.009 0.000 0.256 270 N C -2.360 173.152 175.510 0.003 0.000 1.045 270 N CA -2.260 50.779 53.050 -0.019 0.000 0.863 270 N CB 1.854 40.334 38.487 -0.012 0.000 1.182 270 N HN 0.389 nan 8.380 nan 0.000 0.523 271 P HA 0.050 nan 4.420 nan 0.000 0.220 271 P C 0.964 178.269 177.300 0.008 0.000 1.152 271 P CA 0.702 63.803 63.100 0.002 0.000 0.812 271 P CB 0.507 32.201 31.700 -0.010 0.000 0.792 272 S N 0.240 115.945 115.700 0.008 0.000 2.348 272 S HA -0.188 4.287 4.470 0.009 0.000 0.221 272 S C 2.039 176.661 174.600 0.036 0.000 1.033 272 S CA 1.265 59.476 58.200 0.018 0.000 1.010 272 S CB -0.808 62.402 63.200 0.016 0.000 0.891 272 S HN 0.135 nan 8.310 nan 0.000 0.442 273 R N 1.856 122.378 120.500 0.035 0.000 2.133 273 R HA -0.204 4.142 4.340 0.009 0.000 0.245 273 R C 2.049 178.386 176.300 0.063 0.000 1.137 273 R CA 1.874 58.002 56.100 0.047 0.000 0.947 273 R CB -0.299 30.022 30.300 0.036 0.000 0.865 273 R HN 0.316 nan 8.270 nan 0.000 0.437 274 K N -0.007 120.426 120.400 0.055 0.000 2.113 274 K HA -0.175 4.150 4.320 0.009 0.000 0.208 274 K C 2.180 178.834 176.600 0.091 0.000 1.047 274 K CA 1.906 58.234 56.287 0.068 0.000 0.928 274 K CB -0.248 32.281 32.500 0.048 0.000 0.716 274 K HN 0.352 nan 8.250 nan 0.000 0.446 275 I N 0.629 121.238 120.570 0.064 0.000 2.252 275 I HA -0.254 3.921 4.170 0.009 0.000 0.245 275 I C 2.063 178.257 176.117 0.128 0.000 1.102 275 I CA 0.659 61.998 61.300 0.065 0.000 1.385 275 I CB -0.130 37.882 38.000 0.020 0.000 1.064 275 I HN 0.044 nan 8.210 nan 0.000 0.414 276 L N 0.604 121.901 121.223 0.123 0.000 2.046 276 L HA -0.194 4.151 4.340 0.009 0.000 0.208 276 L C 2.432 179.421 176.870 0.200 0.000 1.077 276 L CA 1.766 56.711 54.840 0.174 0.000 0.747 276 L CB -1.101 41.053 42.059 0.159 0.000 0.896 276 L HN 0.260 nan 8.230 nan 0.000 0.432 277 E N -1.411 118.882 120.200 0.156 0.000 2.085 277 E HA -0.293 4.062 4.350 0.009 0.000 0.194 277 E C 2.128 178.815 176.600 0.145 0.000 0.994 277 E CA 1.566 58.047 56.400 0.134 0.000 0.801 277 E CB -0.278 29.484 29.700 0.103 0.000 0.743 277 E HN 0.451 nan 8.360 nan 0.000 0.453 278 F N 0.973 120.939 119.950 0.027 0.000 2.206 278 F HA -0.085 4.447 4.527 0.008 0.000 0.298 278 F C 2.071 177.857 175.800 -0.024 0.000 1.090 278 F CA 0.697 58.699 58.000 0.004 0.000 1.323 278 F CB 0.009 39.005 39.000 -0.006 0.000 1.028 278 F HN -0.072 nan 8.300 nan 0.000 0.492 279 L N -0.670 120.691 121.223 0.229 0.000 2.042 279 L HA -0.251 4.095 4.340 0.009 0.000 0.210 279 L C 1.242 177.921 176.870 -0.317 0.000 1.076 279 L CA 1.628 56.461 54.840 -0.011 0.000 0.749 279 L CB -0.378 41.618 42.059 -0.105 0.000 0.893 279 L HN 0.205 nan 8.230 nan 0.000 0.432 280 Y N -2.367 117.919 120.300 -0.024 0.000 2.555 280 Y HA 0.137 4.692 4.550 0.009 0.000 0.259 280 Y C 2.193 178.036 175.900 -0.095 0.000 1.179 280 Y CA -0.130 57.940 58.100 -0.051 0.000 1.230 280 Y CB 0.470 38.917 38.460 -0.021 0.000 1.146 280 Y HN 0.030 nan 8.280 nan 0.000 0.526 281 S N -0.656 114.998 115.700 -0.077 0.000 2.425 281 S HA -0.155 4.320 4.470 0.009 0.000 0.225 281 S C 2.309 176.792 174.600 -0.194 0.000 1.024 281 S CA 1.468 59.585 58.200 -0.138 0.000 0.951 281 S CB -0.355 62.722 63.200 -0.205 0.000 0.796 281 S HN 0.715 nan 8.310 nan 0.000 0.498 282 T N 1.071 115.441 114.554 -0.306 0.000 2.774 282 T HA -0.143 4.212 4.350 0.009 0.000 0.264 282 T C 1.103 175.729 174.700 -0.122 0.000 1.037 282 T CA 1.503 63.454 62.100 -0.248 0.000 1.152 282 T CB -0.694 68.040 68.868 -0.223 0.000 0.842 282 T HN 0.269 nan 8.240 nan 0.000 0.483 283 S N 0.000 115.657 115.700 -0.072 0.000 2.498 283 S HA 0.000 4.475 4.470 0.009 0.000 0.327 283 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 283 S CB 0.000 63.207 63.200 0.011 0.000 0.593 283 S HN 0.000 nan 8.310 nan 0.000 0.517