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 3fij_1_B DATA FIRST_RESID 3 DATA SEQUENCE LKPVIGITGX XXXXXXXXXX XXXXXXXXQR YVDAIQKVGG FPIALPIDDP DATA SEQUENCE STAVQAISLV DGLLLTGGQD ITPQLYLEEP SQEIGAYFPP RDSYEIALVR DATA SEQUENCE AALDAGKPIF AICRGXQLVN VALGGTLYQD ISQVETKALQ HLQRVDEQLG DATA SEQUENCE SHTIDIEPTS ELAKHHPNKK LVNSLHHQFI KKLAPSFKVT ARTADGXIEA DATA SEQUENCE VEGDNLPSWY LGVQWHPELX FQTDPESEQL FQALVDESKK T 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.857 176.870 -0.022 0.000 1.165 3 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 3 L CB 0.000 42.008 42.059 -0.085 0.000 0.961 4 K N 1.606 121.997 120.400 -0.014 0.000 2.156 4 K HA 0.677 4.998 4.320 0.002 0.000 0.250 4 K C -2.587 174.046 176.600 0.055 0.000 0.955 4 K CA -1.531 54.776 56.287 0.033 0.000 0.855 4 K CB 1.163 33.714 32.500 0.085 0.000 1.101 4 K HN 0.402 nan 8.250 nan 0.000 0.434 5 P HA 0.020 nan 4.420 nan 0.000 0.271 5 P C -0.465 176.901 177.300 0.110 0.000 1.216 5 P CA -0.314 62.818 63.100 0.054 0.000 0.776 5 P CB 0.646 32.358 31.700 0.019 0.000 0.881 6 V N 4.645 124.631 119.914 0.119 0.000 2.461 6 V HA 0.189 4.310 4.120 0.002 0.000 0.275 6 V C 0.655 176.809 176.094 0.099 0.000 1.047 6 V CA -0.270 62.132 62.300 0.171 0.000 0.955 6 V CB 0.690 32.621 31.823 0.180 0.000 0.988 6 V HN 0.386 nan 8.190 nan 0.000 0.471 7 I N 4.255 124.868 120.570 0.072 0.000 2.389 7 I HA 0.427 4.598 4.170 0.002 0.000 0.288 7 I C 0.744 176.876 176.117 0.025 0.000 0.999 7 I CA -0.133 61.197 61.300 0.048 0.000 1.129 7 I CB 1.427 39.459 38.000 0.053 0.000 1.288 7 I HN 0.686 nan 8.210 nan 0.000 0.444 8 G N 7.435 116.256 108.800 0.035 0.000 2.338 8 G HA2 0.591 4.552 3.960 0.002 0.000 0.295 8 G HA3 0.591 4.552 3.960 0.002 0.000 0.295 8 G C -0.283 174.624 174.900 0.011 0.000 1.132 8 G CA -0.332 44.781 45.100 0.023 0.000 0.922 8 G HN 0.517 nan 8.290 nan 0.000 0.427 9 I N 1.944 122.510 120.570 -0.007 0.000 2.336 9 I HA 0.207 4.378 4.170 0.002 0.000 0.292 9 I C 0.835 176.928 176.117 -0.040 0.000 0.991 9 I CA -0.563 60.715 61.300 -0.036 0.000 1.227 9 I CB 1.931 39.911 38.000 -0.034 0.000 1.366 9 I HN 0.361 nan 8.210 nan 0.000 0.466 10 T N 4.362 118.875 114.554 -0.069 0.000 2.899 10 T HA 0.498 4.850 4.350 0.002 0.000 0.295 10 T C 0.299 174.971 174.700 -0.047 0.000 1.033 10 T CA -0.266 61.816 62.100 -0.029 0.000 1.084 10 T CB 0.944 69.790 68.868 -0.037 0.000 0.979 10 T HN 0.794 nan 8.240 nan 0.000 0.532 32 R N 0.034 120.522 120.500 -0.021 0.000 2.189 32 R HA 0.070 4.411 4.340 0.002 0.000 0.218 32 R C 1.271 177.507 176.300 -0.106 0.000 1.074 32 R CA 1.204 57.268 56.100 -0.060 0.000 0.991 32 R CB -0.220 29.992 30.300 -0.147 0.000 0.883 32 R HN 0.354 nan 8.270 nan 0.000 0.457 33 Y N -0.106 120.207 120.300 0.022 0.000 2.220 33 Y HA -0.137 4.413 4.550 -0.001 0.000 0.291 33 Y C 2.463 178.294 175.900 -0.115 0.000 1.129 33 Y CA 1.091 59.166 58.100 -0.042 0.000 1.161 33 Y CB -0.687 37.789 38.460 0.027 0.000 0.997 33 Y HN -0.135 nan 8.280 nan 0.000 0.522 34 V N -0.133 119.832 119.914 0.087 0.000 2.548 34 V HA -0.180 3.941 4.120 0.002 0.000 0.249 34 V C 1.578 177.641 176.094 -0.052 0.000 1.055 34 V CA 2.272 64.569 62.300 -0.006 0.000 1.065 34 V CB -0.321 31.495 31.823 -0.012 0.000 0.681 34 V HN 0.288 nan 8.190 nan 0.000 0.462 35 D N 1.014 121.404 120.400 -0.016 0.000 2.144 35 D HA -0.065 4.576 4.640 0.002 0.000 0.200 35 D C 2.304 178.542 176.300 -0.103 0.000 0.978 35 D CA 1.680 55.700 54.000 0.033 0.000 0.833 35 D CB -0.312 40.587 40.800 0.164 0.000 0.961 35 D HN 0.600 nan 8.370 nan 0.000 0.470 36 A N 1.300 123.873 122.820 -0.411 0.000 1.877 36 A HA -0.158 4.163 4.320 0.002 0.000 0.216 36 A C 2.180 179.336 177.584 -0.713 0.000 1.186 36 A CA 0.938 52.235 52.037 -1.233 0.000 0.620 36 A CB -0.461 17.374 19.000 -1.942 0.000 0.822 36 A HN 0.098 nan 8.150 nan 0.000 0.443 37 I N -0.078 120.268 120.570 -0.373 0.000 2.202 37 I HA -0.234 3.937 4.170 0.002 0.000 0.242 37 I C 2.586 178.638 176.117 -0.109 0.000 1.091 37 I CA 1.497 62.708 61.300 -0.148 0.000 1.368 37 I CB -1.699 36.269 38.000 -0.053 0.000 1.058 37 I HN 0.468 nan 8.210 nan 0.000 0.410 38 Q N 0.340 120.081 119.800 -0.099 0.000 2.135 38 Q HA -0.240 4.101 4.340 0.002 0.000 0.204 38 Q C 2.234 178.217 176.000 -0.027 0.000 0.981 38 Q CA 1.554 57.335 55.803 -0.037 0.000 0.856 38 Q CB -0.146 28.581 28.738 -0.019 0.000 0.902 38 Q HN 0.416 nan 8.270 nan 0.000 0.425 39 K N 0.228 120.589 120.400 -0.066 0.000 2.217 39 K HA -0.050 4.272 4.320 0.002 0.000 0.202 39 K C 1.345 177.923 176.600 -0.037 0.000 1.051 39 K CA 0.599 56.872 56.287 -0.023 0.000 0.952 39 K CB 0.269 32.784 32.500 0.024 0.000 0.736 39 K HN 0.017 nan 8.250 nan 0.000 0.453 40 V N 0.419 120.284 119.914 -0.082 0.000 3.514 40 V HA 0.151 4.272 4.120 0.002 0.000 0.301 40 V C 0.714 176.798 176.094 -0.017 0.000 1.346 40 V CA 0.900 63.172 62.300 -0.046 0.000 1.156 40 V CB 0.228 32.017 31.823 -0.057 0.000 1.029 40 V HN 0.678 nan 8.190 nan 0.000 0.428 41 G N -0.410 108.388 108.800 -0.002 0.000 2.175 41 G HA2 -0.174 3.787 3.960 0.002 0.000 0.244 41 G HA3 -0.174 3.787 3.960 0.002 0.000 0.244 41 G C 0.566 175.489 174.900 0.038 0.000 0.982 41 G CA 0.029 45.140 45.100 0.018 0.000 0.641 41 G HN 1.025 nan 8.290 nan 0.000 0.527 42 G N -0.711 108.110 108.800 0.035 0.000 2.477 42 G HA2 0.617 4.579 3.960 0.002 0.000 0.304 42 G HA3 0.617 4.579 3.960 0.002 0.000 0.304 42 G C -0.717 174.255 174.900 0.120 0.000 1.175 42 G CA -0.688 44.453 45.100 0.067 0.000 0.907 42 G HN 0.779 nan 8.290 nan 0.000 0.509 43 F N 3.193 123.145 119.950 0.004 0.000 2.325 43 F HA 0.486 5.014 4.527 0.001 0.000 0.369 43 F C -2.031 173.780 175.800 0.018 0.000 1.095 43 F CA -3.125 54.880 58.000 0.009 0.000 1.082 43 F CB 1.970 40.975 39.000 0.008 0.000 1.289 43 F HN 0.159 nan 8.300 nan 0.000 0.462 44 P HA 0.333 nan 4.420 nan 0.000 0.285 44 P C -0.928 176.072 177.300 -0.499 0.000 1.259 44 P CA -0.128 62.760 63.100 -0.352 0.000 0.794 44 P CB 1.914 33.490 31.700 -0.207 0.000 0.940 45 I N -0.650 119.774 120.570 -0.243 0.000 2.647 45 I HA 0.802 4.973 4.170 0.002 0.000 0.295 45 I C -0.937 175.142 176.117 -0.063 0.000 1.078 45 I CA -1.563 59.643 61.300 -0.157 0.000 1.048 45 I CB 2.543 40.517 38.000 -0.043 0.000 1.239 45 I HN 0.213 nan 8.210 nan 0.000 0.421 46 A N 6.525 129.323 122.820 -0.037 0.000 2.260 46 A HA 0.678 4.999 4.320 0.002 0.000 0.308 46 A C -0.605 176.995 177.584 0.026 0.000 1.254 46 A CA -0.504 51.530 52.037 -0.006 0.000 0.874 46 A CB 0.587 19.584 19.000 -0.005 0.000 1.153 46 A HN 0.589 nan 8.150 nan 0.000 0.527 47 L N 4.680 125.934 121.223 0.053 0.000 2.261 47 L HA 0.365 4.706 4.340 0.002 0.000 0.289 47 L C -2.022 174.918 176.870 0.117 0.000 1.059 47 L CA -1.842 53.064 54.840 0.109 0.000 0.816 47 L CB 0.091 42.253 42.059 0.171 0.000 1.191 47 L HN 0.447 nan 8.230 nan 0.000 0.431 48 P HA 0.207 nan 4.420 nan 0.000 0.273 48 P C 0.163 177.432 177.300 -0.052 0.000 1.250 48 P CA -0.469 62.637 63.100 0.010 0.000 0.793 48 P CB 0.748 32.435 31.700 -0.021 0.000 1.011 49 I N 1.232 121.756 120.570 -0.076 0.000 2.556 49 I HA 0.100 4.271 4.170 0.002 0.000 0.284 49 I C 0.789 176.620 176.117 -0.475 0.000 1.114 49 I CA 0.967 62.142 61.300 -0.208 0.000 1.418 49 I CB 0.097 38.109 38.000 0.021 0.000 1.394 49 I HN 0.315 nan 8.210 nan 0.000 0.552 50 D N 4.208 123.945 120.400 -1.105 0.000 2.610 50 D HA 0.165 4.806 4.640 0.002 0.000 0.271 50 D C -1.323 174.631 176.300 -0.576 0.000 1.174 50 D CA -0.604 52.951 54.000 -0.742 0.000 0.949 50 D CB 2.018 42.435 40.800 -0.639 0.000 1.430 50 D HN 0.486 nan 8.370 nan 0.000 0.467 51 D N 0.116 120.392 120.400 -0.207 0.000 2.443 51 D HA 0.118 4.759 4.640 0.002 0.000 0.239 51 D C -1.545 174.840 176.300 0.141 0.000 1.136 51 D CA -0.936 53.047 54.000 -0.028 0.000 0.879 51 D CB 1.366 42.161 40.800 -0.008 0.000 1.195 51 D HN -0.036 nan 8.370 nan 0.000 0.443 52 P HA -0.232 nan 4.420 nan 0.000 0.216 52 P C 1.137 178.528 177.300 0.152 0.000 1.154 52 P CA 1.649 64.878 63.100 0.215 0.000 0.865 52 P CB -0.060 31.706 31.700 0.108 0.000 0.789 53 S N -2.645 113.114 115.700 0.098 0.000 2.493 53 S HA -0.137 4.334 4.470 0.002 0.000 0.243 53 S C 1.899 176.551 174.600 0.087 0.000 0.991 53 S CA 1.748 59.990 58.200 0.070 0.000 0.957 53 S CB -1.651 61.576 63.200 0.045 0.000 0.756 53 S HN 0.115 nan 8.310 nan 0.000 0.521 54 T N 0.835 115.473 114.554 0.141 0.000 3.081 54 T HA 0.431 4.782 4.350 0.002 0.000 0.255 54 T C 1.849 176.664 174.700 0.192 0.000 1.113 54 T CA 0.616 62.809 62.100 0.154 0.000 1.082 54 T CB -0.581 68.373 68.868 0.144 0.000 0.939 54 T HN 0.573 nan 8.240 nan 0.000 0.506 55 A N 1.301 124.231 122.820 0.183 0.000 1.927 55 A HA -0.122 4.199 4.320 0.002 0.000 0.220 55 A C 2.516 180.107 177.584 0.012 0.000 1.185 55 A CA 2.293 54.342 52.037 0.021 0.000 0.639 55 A CB -1.268 17.670 19.000 -0.103 0.000 0.820 55 A HN 0.608 nan 8.150 nan 0.000 0.451 56 V N -1.686 118.243 119.914 0.025 0.000 2.287 56 V HA -0.365 3.756 4.120 0.002 0.000 0.248 56 V C 2.439 178.551 176.094 0.031 0.000 1.053 56 V CA 2.612 64.923 62.300 0.018 0.000 1.027 56 V CB -1.391 30.443 31.823 0.019 0.000 0.646 56 V HN 0.703 nan 8.190 nan 0.000 0.447 57 Q N 0.799 120.627 119.800 0.048 0.000 2.084 57 Q HA -0.134 4.207 4.340 0.002 0.000 0.202 57 Q C 2.266 178.301 176.000 0.059 0.000 0.978 57 Q CA 2.157 57.990 55.803 0.050 0.000 0.844 57 Q CB -0.496 28.275 28.738 0.056 0.000 0.898 57 Q HN 0.748 nan 8.270 nan 0.000 0.426 58 A N 1.193 124.060 122.820 0.080 0.000 1.873 58 A HA -0.200 4.122 4.320 0.002 0.000 0.218 58 A C 1.984 179.596 177.584 0.047 0.000 1.193 58 A CA 1.608 53.697 52.037 0.086 0.000 0.629 58 A CB -0.756 18.319 19.000 0.125 0.000 0.826 58 A HN 0.512 nan 8.150 nan 0.000 0.447 59 I N 1.239 121.821 120.570 0.020 0.000 2.454 59 I HA -0.174 3.997 4.170 0.002 0.000 0.254 59 I C 2.710 178.842 176.117 0.025 0.000 1.156 59 I CA 1.905 63.213 61.300 0.013 0.000 1.433 59 I CB -1.401 36.596 38.000 -0.005 0.000 1.082 59 I HN 0.554 nan 8.210 nan 0.000 0.432 60 S N 0.661 116.378 115.700 0.028 0.000 2.423 60 S HA -0.110 4.361 4.470 0.002 0.000 0.231 60 S C 1.876 176.497 174.600 0.035 0.000 1.014 60 S CA 0.543 58.760 58.200 0.028 0.000 0.965 60 S CB -0.531 62.684 63.200 0.026 0.000 0.785 60 S HN 0.268 nan 8.310 nan 0.000 0.495 61 L N 1.761 123.010 121.223 0.044 0.000 2.376 61 L HA 0.300 4.641 4.340 0.002 0.000 0.219 61 L C 0.912 177.819 176.870 0.061 0.000 1.133 61 L CA 0.511 55.384 54.840 0.054 0.000 0.816 61 L CB -0.448 41.649 42.059 0.064 0.000 0.933 61 L HN 0.566 nan 8.230 nan 0.000 0.449 62 V N -5.536 114.410 119.914 0.054 0.000 3.046 62 V HA 0.502 4.623 4.120 0.002 0.000 0.316 62 V C 0.396 176.517 176.094 0.046 0.000 1.104 62 V CA -0.743 61.591 62.300 0.058 0.000 1.006 62 V CB 1.907 33.763 31.823 0.055 0.000 1.058 62 V HN -0.047 nan 8.190 nan 0.000 0.440 63 D N 1.304 121.732 120.400 0.047 0.000 2.355 63 D HA 0.315 4.956 4.640 0.002 0.000 0.206 63 D C 0.697 177.015 176.300 0.030 0.000 1.010 63 D CA 1.449 55.468 54.000 0.032 0.000 0.875 63 D CB 1.263 42.078 40.800 0.025 0.000 0.966 63 D HN 0.955 nan 8.370 nan 0.000 0.512 64 G N 0.456 109.282 108.800 0.042 0.000 2.704 64 G HA2 0.501 4.462 3.960 0.002 0.000 0.293 64 G HA3 0.501 4.462 3.960 0.002 0.000 0.293 64 G C -2.071 172.872 174.900 0.072 0.000 1.421 64 G CA -0.533 44.601 45.100 0.057 0.000 0.870 64 G HN 0.026 nan 8.290 nan 0.000 0.492 65 L N 0.588 121.871 121.223 0.099 0.000 2.362 65 L HA 0.855 5.196 4.340 0.002 0.000 0.275 65 L C -1.357 175.584 176.870 0.118 0.000 0.998 65 L CA -1.030 53.860 54.840 0.083 0.000 0.820 65 L CB 1.846 43.939 42.059 0.057 0.000 1.270 65 L HN 0.495 nan 8.230 nan 0.000 0.415 66 L N 5.831 127.097 121.223 0.072 0.000 2.319 66 L HA 0.577 4.918 4.340 0.002 0.000 0.281 66 L C -1.438 175.385 176.870 -0.079 0.000 1.005 66 L CA -0.150 54.718 54.840 0.047 0.000 0.828 66 L CB 1.303 43.424 42.059 0.102 0.000 1.227 66 L HN 0.593 nan 8.230 nan 0.000 0.415 67 L N 4.603 125.748 121.223 -0.130 0.000 2.276 67 L HA 0.452 4.793 4.340 0.002 0.000 0.286 67 L C 0.774 177.458 176.870 -0.309 0.000 1.061 67 L CA -0.071 54.663 54.840 -0.177 0.000 0.807 67 L CB 1.440 43.424 42.059 -0.125 0.000 1.177 67 L HN 0.652 nan 8.230 nan 0.000 0.429 68 T N 1.896 116.233 114.554 -0.363 0.000 2.862 68 T HA 0.535 4.886 4.350 0.002 0.000 0.276 68 T C 0.600 175.142 174.700 -0.264 0.000 0.974 68 T CA -0.086 61.676 62.100 -0.563 0.000 0.966 68 T CB 1.295 69.698 68.868 -0.776 0.000 1.072 68 T HN 0.676 nan 8.240 nan 0.000 0.538 69 G N -0.719 108.016 108.800 -0.108 0.000 2.588 69 G HA2 0.584 4.545 3.960 0.002 0.000 0.278 69 G HA3 0.584 4.545 3.960 0.002 0.000 0.278 69 G C 0.378 175.337 174.900 0.097 0.000 1.307 69 G CA 0.057 45.206 45.100 0.082 0.000 1.016 69 G HN 1.306 nan 8.290 nan 0.000 0.503 70 G N -1.538 107.349 108.800 0.145 0.000 2.403 70 G HA2 0.357 4.318 3.960 0.002 0.000 0.223 70 G HA3 0.357 4.318 3.960 0.002 0.000 0.223 70 G C -0.654 174.323 174.900 0.128 0.000 1.287 70 G CA 0.046 45.216 45.100 0.118 0.000 0.982 70 G HN 0.992 nan 8.290 nan 0.000 0.471 71 Q N 0.487 120.363 119.800 0.127 0.000 2.212 71 Q HA 0.543 4.884 4.340 0.002 0.000 0.238 71 Q C -0.913 175.194 176.000 0.178 0.000 0.955 71 Q CA -0.698 55.201 55.803 0.159 0.000 0.906 71 Q CB 1.091 29.927 28.738 0.163 0.000 1.215 71 Q HN 0.414 nan 8.270 nan 0.000 0.478 72 D N 0.804 121.337 120.400 0.222 0.000 2.474 72 D HA 0.037 4.678 4.640 0.002 0.000 0.232 72 D C -0.074 176.343 176.300 0.195 0.000 1.177 72 D CA 0.543 54.667 54.000 0.206 0.000 0.876 72 D CB 0.429 41.398 40.800 0.281 0.000 1.208 72 D HN 0.393 nan 8.370 nan 0.000 0.464 73 I N 0.737 121.385 120.570 0.132 0.000 2.472 73 I HA 0.016 4.187 4.170 0.002 0.000 0.290 73 I C 0.857 176.982 176.117 0.013 0.000 1.016 73 I CA -0.421 60.947 61.300 0.113 0.000 1.348 73 I CB 0.879 38.943 38.000 0.105 0.000 1.417 73 I HN 0.091 nan 8.210 nan 0.000 0.521 74 T N 8.423 122.945 114.554 -0.053 0.000 2.800 74 T HA -0.012 4.339 4.350 0.002 0.000 0.283 74 T C -1.328 173.134 174.700 -0.397 0.000 0.999 74 T CA -0.543 61.353 62.100 -0.339 0.000 1.176 74 T CB 0.222 69.027 68.868 -0.105 0.000 0.973 74 T HN 0.526 nan 8.240 nan 0.000 0.519 75 P HA -0.114 nan 4.420 nan 0.000 0.218 75 P C 1.206 178.038 177.300 -0.780 0.000 1.149 75 P CA 0.988 63.590 63.100 -0.829 0.000 0.817 75 P CB 0.308 31.652 31.700 -0.593 0.000 0.785 76 Q N -0.160 119.372 119.800 -0.447 0.000 2.226 76 Q HA -0.053 4.288 4.340 0.002 0.000 0.204 76 Q C 2.339 178.190 176.000 -0.249 0.000 0.975 76 Q CA 1.022 56.649 55.803 -0.293 0.000 0.866 76 Q CB -1.104 27.535 28.738 -0.166 0.000 0.915 76 Q HN 0.275 nan 8.270 nan 0.000 0.440 77 L N -0.394 120.694 121.223 -0.224 0.000 2.187 77 L HA -0.162 4.179 4.340 0.002 0.000 0.213 77 L C 0.889 177.753 176.870 -0.010 0.000 1.100 77 L CA 1.060 55.851 54.840 -0.081 0.000 0.765 77 L CB -0.311 41.746 42.059 -0.004 0.000 0.904 77 L HN 0.451 nan 8.230 nan 0.000 0.437 78 Y N -2.959 117.294 120.300 -0.079 0.000 2.774 78 Y HA 0.562 5.112 4.550 0.001 0.000 0.305 78 Y C 0.690 176.550 175.900 -0.067 0.000 1.067 78 Y CA -0.965 57.092 58.100 -0.071 0.000 1.304 78 Y CB -0.449 37.964 38.460 -0.080 0.000 1.209 78 Y HN -0.095 nan 8.280 nan 0.000 0.543 79 L N -0.206 120.925 121.223 -0.152 0.000 4.040 79 L HA -0.291 4.050 4.340 0.002 0.000 0.410 79 L C -0.578 176.189 176.870 -0.172 0.000 1.187 79 L CA 0.973 55.736 54.840 -0.128 0.000 0.956 79 L CB -1.804 40.229 42.059 -0.044 0.000 2.022 79 L HN 0.558 nan 8.230 nan 0.000 0.897 80 E N 0.069 120.068 120.200 -0.335 0.000 2.238 80 E HA 0.472 4.823 4.350 0.002 0.000 0.267 80 E C -0.066 176.376 176.600 -0.263 0.000 0.887 80 E CA -0.945 55.294 56.400 -0.267 0.000 0.769 80 E CB 1.925 31.463 29.700 -0.269 0.000 1.187 80 E HN 0.039 nan 8.360 nan 0.000 0.416 81 E N 2.536 122.648 120.200 -0.146 0.000 2.371 81 E HA 0.198 4.549 4.350 0.002 0.000 0.257 81 E C -2.155 174.389 176.600 -0.094 0.000 1.134 81 E CA -1.831 54.505 56.400 -0.106 0.000 0.919 81 E CB 0.405 30.076 29.700 -0.049 0.000 1.025 81 E HN 0.280 nan 8.360 nan 0.000 0.438 82 P HA 0.008 nan 4.420 nan 0.000 0.276 82 P C -0.287 177.044 177.300 0.051 0.000 1.253 82 P CA -0.111 62.994 63.100 0.009 0.000 0.766 82 P CB 0.583 32.358 31.700 0.125 0.000 0.845 83 S N 2.675 118.413 115.700 0.064 0.000 2.632 83 S HA 0.106 4.578 4.470 0.002 0.000 0.267 83 S C 1.380 176.041 174.600 0.101 0.000 1.276 83 S CA -0.446 57.801 58.200 0.079 0.000 0.998 83 S CB 0.812 64.068 63.200 0.093 0.000 0.953 83 S HN 0.448 nan 8.310 nan 0.000 0.547 84 Q N 0.202 120.055 119.800 0.087 0.000 2.234 84 Q HA -0.143 4.198 4.340 0.002 0.000 0.206 84 Q C 1.072 177.133 176.000 0.102 0.000 0.980 84 Q CA 1.630 57.484 55.803 0.085 0.000 0.869 84 Q CB -0.191 28.587 28.738 0.066 0.000 0.912 84 Q HN 0.763 nan 8.270 nan 0.000 0.436 85 E N 0.127 120.403 120.200 0.126 0.000 2.489 85 E HA 0.106 4.457 4.350 0.002 0.000 0.193 85 E C 0.180 176.918 176.600 0.230 0.000 1.057 85 E CA -0.044 56.450 56.400 0.156 0.000 0.866 85 E CB 0.301 30.105 29.700 0.173 0.000 0.916 85 E HN 0.289 nan 8.360 nan 0.000 0.500 86 I N 0.570 121.279 120.570 0.232 0.000 2.696 86 I HA 0.156 4.327 4.170 0.002 0.000 0.284 86 I C 0.930 177.209 176.117 0.271 0.000 1.129 86 I CA -0.070 61.415 61.300 0.308 0.000 1.410 86 I CB 0.698 38.853 38.000 0.259 0.000 1.399 86 I HN 0.118 nan 8.210 nan 0.000 0.579 87 G N 4.543 113.532 108.800 0.315 0.000 2.574 87 G HA2 0.592 4.553 3.960 0.002 0.000 0.248 87 G HA3 0.592 4.553 3.960 0.002 0.000 0.248 87 G C -0.582 174.455 174.900 0.228 0.000 1.422 87 G CA -0.208 44.998 45.100 0.178 0.000 1.051 87 G HN 0.870 nan 8.290 nan 0.000 0.560 88 A N -1.200 121.699 122.820 0.133 0.000 2.386 88 A HA 0.654 4.975 4.320 0.002 0.000 0.248 88 A C -0.797 176.906 177.584 0.198 0.000 1.082 88 A CA -0.020 52.050 52.037 0.055 0.000 0.789 88 A CB -0.097 18.909 19.000 0.010 0.000 1.025 88 A HN 1.328 nan 8.150 nan 0.000 0.490 89 Y N -2.158 118.222 120.300 0.134 0.000 2.552 89 Y HA 0.658 5.209 4.550 0.002 0.000 0.337 89 Y C -1.463 174.571 175.900 0.224 0.000 1.094 89 Y CA -1.845 56.349 58.100 0.156 0.000 1.028 89 Y CB 1.073 39.604 38.460 0.118 0.000 1.321 89 Y HN 0.501 nan 8.280 nan 0.000 0.456 90 F N 5.590 125.653 119.950 0.188 0.000 2.434 90 F HA 0.571 5.101 4.527 0.005 0.000 0.367 90 F C -2.179 173.706 175.800 0.141 0.000 1.093 90 F CA -3.148 54.915 58.000 0.106 0.000 1.085 90 F CB 2.003 41.037 39.000 0.057 0.000 1.322 90 F HN 0.296 nan 8.300 nan 0.000 0.452 91 P HA -0.168 nan 4.420 nan 0.000 0.216 91 P C -1.533 175.655 177.300 -0.187 0.000 1.157 91 P CA 1.925 64.956 63.100 -0.114 0.000 0.880 91 P CB -0.565 31.067 31.700 -0.114 0.000 0.791 92 P HA -0.144 nan 4.420 nan 0.000 0.216 92 P C 1.604 178.919 177.300 0.024 0.000 1.150 92 P CA 1.403 64.365 63.100 -0.230 0.000 0.837 92 P CB -0.289 31.186 31.700 -0.374 0.000 0.786 93 R N 0.053 120.640 120.500 0.145 0.000 2.073 93 R HA -0.139 4.202 4.340 0.002 0.000 0.234 93 R C 1.669 178.077 176.300 0.180 0.000 1.134 93 R CA 1.901 58.153 56.100 0.254 0.000 0.952 93 R CB -0.697 29.804 30.300 0.334 0.000 0.850 93 R HN 0.105 nan 8.270 nan 0.000 0.433 94 D N 0.025 120.501 120.400 0.126 0.000 2.117 94 D HA -0.118 4.523 4.640 0.002 0.000 0.197 94 D C 1.983 178.320 176.300 0.062 0.000 0.987 94 D CA 1.540 55.588 54.000 0.081 0.000 0.829 94 D CB -0.241 40.599 40.800 0.068 0.000 0.961 94 D HN 0.203 nan 8.370 nan 0.000 0.460 95 S N 0.231 115.968 115.700 0.061 0.000 2.359 95 S HA -0.204 4.267 4.470 0.002 0.000 0.224 95 S C 1.903 176.564 174.600 0.102 0.000 1.035 95 S CA 0.800 59.035 58.200 0.058 0.000 1.018 95 S CB -0.538 62.687 63.200 0.042 0.000 0.876 95 S HN 0.303 nan 8.310 nan 0.000 0.448 96 Y N 2.255 122.557 120.300 0.003 0.000 2.181 96 Y HA -0.109 4.443 4.550 0.005 0.000 0.288 96 Y C 2.192 178.097 175.900 0.008 0.000 1.146 96 Y CA 1.441 59.547 58.100 0.010 0.000 1.164 96 Y CB -0.438 38.036 38.460 0.024 0.000 0.982 96 Y HN 0.310 nan 8.280 nan 0.000 0.515 97 E N -0.271 119.902 120.200 -0.045 0.000 2.107 97 E HA -0.156 4.195 4.350 0.002 0.000 0.191 97 E C 2.283 178.802 176.600 -0.134 0.000 0.982 97 E CA 1.222 57.534 56.400 -0.146 0.000 0.809 97 E CB -0.182 29.492 29.700 -0.042 0.000 0.756 97 E HN 0.503 nan 8.360 nan 0.000 0.459 98 I N 1.172 121.699 120.570 -0.072 0.000 2.179 98 I HA -0.289 3.882 4.170 0.002 0.000 0.242 98 I C 2.539 178.605 176.117 -0.084 0.000 1.088 98 I CA 1.020 62.282 61.300 -0.063 0.000 1.357 98 I CB -0.274 37.709 38.000 -0.029 0.000 1.051 98 I HN 0.086 nan 8.210 nan 0.000 0.409 99 A N 0.670 123.434 122.820 -0.094 0.000 1.933 99 A HA -0.170 4.151 4.320 0.002 0.000 0.218 99 A C 2.293 179.782 177.584 -0.157 0.000 1.175 99 A CA 1.418 53.396 52.037 -0.098 0.000 0.628 99 A CB -0.774 18.189 19.000 -0.062 0.000 0.814 99 A HN 0.396 nan 8.150 nan 0.000 0.444 100 L N -0.858 120.205 121.223 -0.268 0.000 2.056 100 L HA -0.138 4.203 4.340 0.002 0.000 0.207 100 L C 2.549 179.337 176.870 -0.136 0.000 1.078 100 L CA 0.928 55.617 54.840 -0.253 0.000 0.749 100 L CB -0.509 41.342 42.059 -0.348 0.000 0.901 100 L HN 0.247 nan 8.230 nan 0.000 0.433 101 V N -0.010 119.832 119.914 -0.119 0.000 2.287 101 V HA -0.301 3.820 4.120 0.002 0.000 0.248 101 V C 2.660 178.715 176.094 -0.064 0.000 1.053 101 V CA 1.796 64.046 62.300 -0.083 0.000 1.027 101 V CB -0.581 31.188 31.823 -0.090 0.000 0.646 101 V HN 0.425 nan 8.190 nan 0.000 0.447 102 R N 0.191 120.653 120.500 -0.063 0.000 2.082 102 R HA -0.163 4.178 4.340 0.002 0.000 0.234 102 R C 2.450 178.728 176.300 -0.038 0.000 1.136 102 R CA 1.643 57.716 56.100 -0.045 0.000 0.935 102 R CB -0.827 29.449 30.300 -0.039 0.000 0.842 102 R HN 0.521 nan 8.270 nan 0.000 0.430 103 A N 1.328 124.122 122.820 -0.045 0.000 1.978 103 A HA -0.135 4.186 4.320 0.002 0.000 0.220 103 A C 2.375 179.947 177.584 -0.021 0.000 1.170 103 A CA 1.779 53.797 52.037 -0.031 0.000 0.636 103 A CB -0.564 18.413 19.000 -0.038 0.000 0.810 103 A HN 0.446 nan 8.150 nan 0.000 0.448 104 A N -0.762 122.043 122.820 -0.025 0.000 1.898 104 A HA 0.069 4.390 4.320 0.002 0.000 0.216 104 A C 1.964 179.553 177.584 0.008 0.000 1.181 104 A CA 1.546 53.582 52.037 -0.002 0.000 0.620 104 A CB -0.473 18.529 19.000 0.003 0.000 0.819 104 A HN 0.379 nan 8.150 nan 0.000 0.442 105 L N 0.306 121.525 121.223 -0.006 0.000 2.046 105 L HA -0.161 4.180 4.340 0.002 0.000 0.208 105 L C 2.142 179.009 176.870 -0.006 0.000 1.077 105 L CA 1.901 56.736 54.840 -0.007 0.000 0.747 105 L CB -0.977 41.065 42.059 -0.030 0.000 0.896 105 L HN 0.403 nan 8.230 nan 0.000 0.432 106 D N -0.408 119.986 120.400 -0.010 0.000 2.133 106 D HA -0.170 4.471 4.640 0.002 0.000 0.195 106 D C 1.845 178.145 176.300 0.001 0.000 0.997 106 D CA 1.570 55.566 54.000 -0.007 0.000 0.840 106 D CB 0.328 41.123 40.800 -0.009 0.000 0.947 106 D HN 0.332 nan 8.370 nan 0.000 0.452 107 A N -0.662 122.161 122.820 0.006 0.000 2.251 107 A HA 0.369 4.690 4.320 0.002 0.000 0.209 107 A C 1.668 179.264 177.584 0.020 0.000 1.187 107 A CA 1.134 53.178 52.037 0.012 0.000 0.823 107 A CB -0.125 18.883 19.000 0.013 0.000 0.846 107 A HN 0.312 nan 8.150 nan 0.000 0.486 108 G N -0.098 108.717 108.800 0.025 0.000 2.187 108 G HA2 -0.310 3.651 3.960 0.002 0.000 0.261 108 G HA3 -0.310 3.651 3.960 0.002 0.000 0.261 108 G C 0.215 175.151 174.900 0.060 0.000 1.000 108 G CA 0.836 45.960 45.100 0.040 0.000 0.718 108 G HN 0.616 nan 8.290 nan 0.000 0.519 109 K N 1.284 121.719 120.400 0.058 0.000 2.237 109 K HA 0.376 4.697 4.320 0.002 0.000 0.270 109 K C -1.878 174.796 176.600 0.123 0.000 1.015 109 K CA -1.484 54.844 56.287 0.069 0.000 0.949 109 K CB 0.991 33.522 32.500 0.051 0.000 0.976 109 K HN 0.114 nan 8.250 nan 0.000 0.472 110 P HA 0.059 nan 4.420 nan 0.000 0.269 110 P C -0.673 176.821 177.300 0.323 0.000 1.209 110 P CA 0.403 63.672 63.100 0.282 0.000 0.776 110 P CB 0.592 32.353 31.700 0.102 0.000 0.876 111 I N 2.902 123.773 120.570 0.502 0.000 2.499 111 I HA 0.323 4.494 4.170 0.002 0.000 0.288 111 I C -0.586 175.881 176.117 0.583 0.000 1.048 111 I CA -0.809 60.759 61.300 0.446 0.000 1.062 111 I CB 1.692 39.911 38.000 0.366 0.000 1.238 111 I HN 0.196 nan 8.210 nan 0.000 0.426 112 F N 6.576 126.671 119.950 0.242 0.000 2.449 112 F HA 0.799 5.328 4.527 0.002 0.000 0.342 112 F C -0.414 175.392 175.800 0.010 0.000 1.127 112 F CA -1.307 56.748 58.000 0.092 0.000 0.975 112 F CB 1.364 40.407 39.000 0.070 0.000 1.146 112 F HN 0.449 nan 8.300 nan 0.000 0.444 113 A N 7.229 129.946 122.820 -0.172 0.000 2.350 113 A HA 0.845 5.166 4.320 0.002 0.000 0.324 113 A C -1.226 176.008 177.584 -0.585 0.000 1.118 113 A CA -0.626 51.235 52.037 -0.292 0.000 0.783 113 A CB 0.923 19.916 19.000 -0.012 0.000 1.236 113 A HN 0.694 nan 8.150 nan 0.000 0.457 114 I N 1.601 121.861 120.570 -0.517 0.000 2.498 114 I HA 0.376 4.547 4.170 0.002 0.000 0.290 114 I C 0.726 176.601 176.117 -0.404 0.000 1.032 114 I CA -0.355 60.626 61.300 -0.531 0.000 1.073 114 I CB 1.487 39.212 38.000 -0.457 0.000 1.251 114 I HN 1.127 nan 8.210 nan 0.000 0.426 115 C N 4.430 123.477 119.300 -0.422 0.000 0.385 115 C HA -0.364 4.097 4.460 0.002 0.000 0.026 115 C C 2.804 177.664 174.990 -0.217 0.000 0.223 115 C CA 1.903 60.734 59.018 -0.312 0.000 0.515 115 C CB -1.229 26.317 27.740 -0.323 0.000 3.212 115 C HN 1.087 nan 8.230 nan 0.000 1.116 116 R N 2.257 122.683 120.500 -0.123 0.000 2.139 116 R HA 0.143 4.484 4.340 0.002 0.000 0.243 116 R C 1.217 177.445 176.300 -0.119 0.000 1.145 116 R CA 2.116 58.162 56.100 -0.090 0.000 0.976 116 R CB -1.166 29.127 30.300 -0.013 0.000 0.866 116 R HN 1.252 nan 8.270 nan 0.000 0.449 120 L N 1.133 122.278 121.223 -0.130 0.000 2.044 120 L HA -0.037 4.304 4.340 0.002 0.000 0.205 120 L C 2.053 178.843 176.870 -0.133 0.000 1.075 120 L CA 1.073 55.853 54.840 -0.101 0.000 0.747 120 L CB -0.035 41.980 42.059 -0.072 0.000 0.903 120 L HN 0.050 nan 8.230 nan 0.000 0.435 121 V N 0.617 120.427 119.914 -0.175 0.000 2.332 121 V HA -0.341 3.780 4.120 0.002 0.000 0.248 121 V C 2.334 178.250 176.094 -0.296 0.000 1.055 121 V CA 2.219 64.368 62.300 -0.252 0.000 1.038 121 V CB -0.975 30.612 31.823 -0.393 0.000 0.651 121 V HN 0.596 nan 8.190 nan 0.000 0.450 122 N N 0.071 118.573 118.700 -0.329 0.000 2.069 122 N HA -0.154 4.587 4.740 0.002 0.000 0.191 122 N C 1.558 176.958 175.510 -0.183 0.000 1.031 122 N CA 1.650 54.510 53.050 -0.317 0.000 0.852 122 N CB -0.233 38.080 38.487 -0.290 0.000 1.018 122 N HN 0.270 nan 8.380 nan 0.000 0.423 123 V N 0.544 120.366 119.914 -0.154 0.000 2.515 123 V HA -0.124 3.997 4.120 0.002 0.000 0.250 123 V C 2.300 178.374 176.094 -0.034 0.000 1.058 123 V CA 1.623 63.876 62.300 -0.079 0.000 1.064 123 V CB -1.087 30.722 31.823 -0.024 0.000 0.675 123 V HN 0.454 nan 8.190 nan 0.000 0.461 124 A N -0.247 122.540 122.820 -0.055 0.000 1.940 124 A HA -0.112 4.209 4.320 0.002 0.000 0.219 124 A C 1.640 179.217 177.584 -0.011 0.000 1.176 124 A CA 1.641 53.657 52.037 -0.036 0.000 0.631 124 A CB -0.324 18.640 19.000 -0.059 0.000 0.814 124 A HN 0.478 nan 8.150 nan 0.000 0.446 125 L N -1.154 120.073 121.223 0.006 0.000 3.094 125 L HA 0.448 4.789 4.340 0.002 0.000 0.254 125 L C 1.251 178.146 176.870 0.043 0.000 1.298 125 L CA 0.868 55.738 54.840 0.050 0.000 1.050 125 L CB 0.265 42.416 42.059 0.153 0.000 1.420 125 L HN 0.518 nan 8.230 nan 0.000 0.548 126 G N -1.582 107.229 108.800 0.017 0.000 2.157 126 G HA2 -0.211 3.750 3.960 0.002 0.000 0.239 126 G HA3 -0.211 3.750 3.960 0.002 0.000 0.239 126 G C 0.635 175.535 174.900 0.000 0.000 0.982 126 G CA -0.151 44.957 45.100 0.015 0.000 0.650 126 G HN 0.660 nan 8.290 nan 0.000 0.527 127 G N -0.783 107.999 108.800 -0.030 0.000 2.543 127 G HA2 0.829 4.790 3.960 0.002 0.000 0.290 127 G HA3 0.829 4.790 3.960 0.002 0.000 0.290 127 G C 0.250 175.075 174.900 -0.125 0.000 1.310 127 G CA 0.832 45.887 45.100 -0.076 0.000 1.025 127 G HN 1.452 nan 8.290 nan 0.000 0.502 128 T N -2.954 111.474 114.554 -0.211 0.000 2.865 128 T HA 0.703 5.054 4.350 0.002 0.000 0.294 128 T C -1.129 173.254 174.700 -0.530 0.000 1.119 128 T CA -0.823 61.048 62.100 -0.382 0.000 1.007 128 T CB 1.815 70.581 68.868 -0.170 0.000 1.225 128 T HN 0.302 nan 8.240 nan 0.000 0.515 129 L N -0.002 120.727 121.223 -0.822 0.000 2.309 129 L HA 0.567 4.908 4.340 0.002 0.000 0.261 129 L C -1.086 175.617 176.870 -0.278 0.000 1.021 129 L CA -1.323 53.215 54.840 -0.503 0.000 0.823 129 L CB 1.272 42.991 42.059 -0.567 0.000 1.366 129 L HN 0.788 nan 8.230 nan 0.000 0.423 130 Y N 0.824 121.101 120.300 -0.039 0.000 2.327 130 Y HA 0.202 4.753 4.550 0.001 0.000 0.336 130 Y C 1.427 177.358 175.900 0.053 0.000 1.035 130 Y CA 0.155 58.288 58.100 0.055 0.000 1.165 130 Y CB 1.195 39.732 38.460 0.129 0.000 1.181 130 Y HN 0.572 nan 8.280 nan 0.000 0.494 131 Q N 1.188 121.119 119.800 0.218 0.000 2.297 131 Q HA -0.085 4.256 4.340 0.002 0.000 0.204 131 Q C -0.317 175.742 176.000 0.098 0.000 0.962 131 Q CA 1.132 57.029 55.803 0.156 0.000 0.879 131 Q CB 0.322 29.165 28.738 0.175 0.000 0.947 131 Q HN 0.658 nan 8.270 nan 0.000 0.462 132 D N -1.821 118.692 120.400 0.190 0.000 2.717 132 D HA 0.114 4.755 4.640 0.002 0.000 0.223 132 D C -0.156 176.303 176.300 0.266 0.000 1.240 132 D CA -0.484 53.651 54.000 0.225 0.000 0.801 132 D CB 1.095 42.079 40.800 0.307 0.000 1.556 132 D HN -0.073 nan 8.370 nan 0.000 0.462 133 I N 1.873 122.641 120.570 0.330 0.000 2.423 133 I HA -0.217 3.954 4.170 0.002 0.000 0.254 133 I C 1.501 177.685 176.117 0.111 0.000 1.151 133 I CA 1.800 63.294 61.300 0.323 0.000 1.421 133 I CB 0.068 38.309 38.000 0.402 0.000 1.079 133 I HN 0.473 nan 8.210 nan 0.000 0.431 134 S N -0.623 115.157 115.700 0.133 0.000 2.515 134 S HA -0.133 4.338 4.470 0.002 0.000 0.231 134 S C 1.597 176.236 174.600 0.064 0.000 0.987 134 S CA 0.455 58.705 58.200 0.083 0.000 0.936 134 S CB -0.177 63.080 63.200 0.096 0.000 0.766 134 S HN 0.619 nan 8.310 nan 0.000 0.528 135 Q N 0.654 120.508 119.800 0.090 0.000 2.360 135 Q HA 0.293 4.634 4.340 0.002 0.000 0.202 135 Q C -0.418 175.627 176.000 0.074 0.000 0.915 135 Q CA -0.151 55.729 55.803 0.128 0.000 0.943 135 Q CB 0.595 29.477 28.738 0.240 0.000 1.064 135 Q HN 0.396 nan 8.270 nan 0.000 0.511 136 V N 1.996 121.807 119.914 -0.173 0.000 2.614 136 V HA -0.042 4.079 4.120 0.002 0.000 0.291 136 V C 0.836 176.839 176.094 -0.151 0.000 1.049 136 V CA 0.093 62.147 62.300 -0.410 0.000 1.038 136 V CB 1.269 32.684 31.823 -0.680 0.000 0.980 136 V HN 0.243 nan 8.190 nan 0.000 0.481 137 E N 1.631 121.788 120.200 -0.070 0.000 2.085 137 E HA -0.106 4.245 4.350 0.002 0.000 0.194 137 E C 1.142 177.712 176.600 -0.050 0.000 0.994 137 E CA 1.215 57.603 56.400 -0.021 0.000 0.801 137 E CB -0.203 29.506 29.700 0.015 0.000 0.743 137 E HN 0.734 nan 8.360 nan 0.000 0.453 138 T N -0.018 114.482 114.554 -0.090 0.000 2.928 138 T HA 0.186 4.537 4.350 0.002 0.000 0.284 138 T C -0.351 174.288 174.700 -0.102 0.000 1.008 138 T CA -0.917 61.134 62.100 -0.081 0.000 1.057 138 T CB 0.772 69.592 68.868 -0.079 0.000 1.018 138 T HN -0.106 nan 8.240 nan 0.000 0.493 139 K N 2.658 123.018 120.400 -0.067 0.000 2.412 139 K HA 0.411 4.732 4.320 0.002 0.000 0.284 139 K C -0.097 176.462 176.600 -0.068 0.000 1.046 139 K CA -0.378 55.875 56.287 -0.056 0.000 0.999 139 K CB 0.107 32.590 32.500 -0.028 0.000 0.941 139 K HN 0.695 nan 8.250 nan 0.000 0.474 140 A N 4.894 127.666 122.820 -0.080 0.000 2.279 140 A HA 0.403 4.724 4.320 0.002 0.000 0.303 140 A C 0.124 177.738 177.584 0.049 0.000 1.108 140 A CA -0.752 51.251 52.037 -0.057 0.000 0.830 140 A CB 0.494 19.392 19.000 -0.169 0.000 1.106 140 A HN 0.799 nan 8.150 nan 0.000 0.493 141 L N 0.067 121.351 121.223 0.102 0.000 2.464 141 L HA 0.195 4.536 4.340 0.002 0.000 0.224 141 L C 1.123 178.050 176.870 0.096 0.000 1.219 141 L CA -0.223 54.651 54.840 0.056 0.000 0.831 141 L CB 0.196 42.245 42.059 -0.015 0.000 1.284 141 L HN 0.821 nan 8.230 nan 0.000 0.522 142 Q N -0.109 119.692 119.800 0.001 0.000 2.288 142 Q HA 0.059 4.400 4.340 0.002 0.000 0.258 142 Q C -0.256 175.687 176.000 -0.095 0.000 0.957 142 Q CA -0.105 55.705 55.803 0.011 0.000 0.919 142 Q CB 0.498 29.226 28.738 -0.017 0.000 1.185 142 Q HN 0.500 nan 8.270 nan 0.000 0.408 143 H N 4.029 123.132 119.070 0.055 0.000 2.784 143 H HA 0.148 4.704 4.556 0.001 0.000 0.273 143 H C -0.765 174.418 175.328 -0.241 0.000 1.112 143 H CA -0.038 55.947 56.048 -0.104 0.000 1.162 143 H CB 1.048 30.614 29.762 -0.327 0.000 1.586 143 H HN 0.356 nan 8.280 nan 0.000 0.548 144 L N 3.313 124.517 121.223 -0.031 0.000 2.457 144 L HA 0.201 4.542 4.340 0.002 0.000 0.252 144 L C 0.325 177.174 176.870 -0.034 0.000 1.132 144 L CA -0.648 54.176 54.840 -0.027 0.000 0.938 144 L CB 0.874 42.939 42.059 0.009 0.000 1.246 144 L HN 0.140 nan 8.230 nan 0.000 0.476 145 Q N 1.881 121.644 119.800 -0.061 0.000 2.392 145 Q HA 0.253 4.594 4.340 0.002 0.000 0.262 145 Q C -0.201 175.770 176.000 -0.049 0.000 1.003 145 Q CA -0.224 55.538 55.803 -0.069 0.000 0.888 145 Q CB 0.998 29.673 28.738 -0.105 0.000 1.260 145 Q HN 0.405 nan 8.270 nan 0.000 0.435 146 R N 1.573 122.047 120.500 -0.043 0.000 2.334 146 R HA 0.193 4.534 4.340 0.002 0.000 0.212 146 R C 0.061 176.337 176.300 -0.039 0.000 0.897 146 R CA 0.017 56.096 56.100 -0.035 0.000 1.056 146 R CB -0.019 30.265 30.300 -0.027 0.000 1.046 146 R HN 0.530 nan 8.270 nan 0.000 0.513 147 V N 2.290 122.176 119.914 -0.047 0.000 2.843 147 V HA -0.040 4.082 4.120 0.002 0.000 0.305 147 V C 0.573 176.639 176.094 -0.047 0.000 1.065 147 V CA -0.987 61.285 62.300 -0.047 0.000 1.116 147 V CB 0.540 32.329 31.823 -0.057 0.000 0.968 147 V HN 0.158 nan 8.190 nan 0.000 0.487 148 D N 2.522 122.896 120.400 -0.042 0.000 2.658 148 D HA -0.108 4.533 4.640 0.002 0.000 0.230 148 D C 1.484 177.757 176.300 -0.045 0.000 1.118 148 D CA 0.810 54.785 54.000 -0.042 0.000 0.848 148 D CB 0.646 41.422 40.800 -0.040 0.000 1.160 148 D HN 0.836 nan 8.370 nan 0.000 0.497 149 E N 2.285 122.456 120.200 -0.048 0.000 2.267 149 E HA -0.324 4.027 4.350 0.002 0.000 0.197 149 E C 1.089 177.673 176.600 -0.027 0.000 0.998 149 E CA 1.012 57.384 56.400 -0.047 0.000 0.830 149 E CB -0.246 29.414 29.700 -0.066 0.000 0.751 149 E HN 0.696 nan 8.360 nan 0.000 0.491 150 Q N 0.407 120.188 119.800 -0.032 0.000 2.435 150 Q HA 0.136 4.477 4.340 0.002 0.000 0.207 150 Q C 0.495 176.485 176.000 -0.016 0.000 0.956 150 Q CA 0.345 56.134 55.803 -0.024 0.000 0.917 150 Q CB 0.175 28.884 28.738 -0.049 0.000 0.997 150 Q HN 0.351 nan 8.270 nan 0.000 0.497 151 L N -0.225 120.980 121.223 -0.029 0.000 2.334 151 L HA 0.511 4.852 4.340 0.002 0.000 0.270 151 L C 0.523 177.358 176.870 -0.058 0.000 1.018 151 L CA -1.102 53.714 54.840 -0.039 0.000 0.811 151 L CB 1.257 43.290 42.059 -0.044 0.000 1.271 151 L HN -0.062 nan 8.230 nan 0.000 0.443 152 G N -0.301 108.452 108.800 -0.077 0.000 2.432 152 G HA2 0.358 4.319 3.960 0.002 0.000 0.257 152 G HA3 0.358 4.319 3.960 0.002 0.000 0.257 152 G C 0.560 175.385 174.900 -0.125 0.000 1.238 152 G CA 0.133 45.160 45.100 -0.121 0.000 0.838 152 G HN 0.773 nan 8.290 nan 0.000 0.547 153 S N 0.506 116.094 115.700 -0.188 0.000 2.641 153 S HA 0.148 4.619 4.470 0.002 0.000 0.239 153 S C 0.570 175.107 174.600 -0.105 0.000 1.081 153 S CA 0.367 58.465 58.200 -0.169 0.000 0.904 153 S CB 0.030 63.096 63.200 -0.222 0.000 0.803 153 S HN 0.902 nan 8.310 nan 0.000 0.510 154 H N 1.309 120.317 119.070 -0.104 0.000 2.622 154 H HA 0.741 5.298 4.556 0.002 0.000 0.363 154 H C -0.995 174.267 175.328 -0.110 0.000 1.151 154 H CA -1.008 54.975 56.048 -0.109 0.000 1.184 154 H CB 0.094 29.767 29.762 -0.148 0.000 1.643 154 H HN -0.064 nan 8.280 nan 0.000 0.531 155 T N 3.722 118.316 114.554 0.068 0.000 2.869 155 T HA 0.448 4.799 4.350 0.002 0.000 0.295 155 T C 0.757 175.423 174.700 -0.057 0.000 0.987 155 T CA -0.551 61.541 62.100 -0.013 0.000 1.109 155 T CB -0.031 68.823 68.868 -0.024 0.000 0.932 155 T HN 0.676 nan 8.240 nan 0.000 0.518 156 I N -0.746 119.779 120.570 -0.075 0.000 2.603 156 I HA 0.636 4.807 4.170 0.002 0.000 0.300 156 I C -0.837 175.263 176.117 -0.029 0.000 1.017 156 I CA -1.115 60.146 61.300 -0.065 0.000 1.098 156 I CB 1.993 39.943 38.000 -0.084 0.000 1.279 156 I HN 0.316 nan 8.210 nan 0.000 0.437 157 D N 5.884 126.283 120.400 -0.001 0.000 2.168 157 D HA 0.564 5.205 4.640 0.002 0.000 0.246 157 D C -0.499 175.826 176.300 0.041 0.000 1.050 157 D CA -0.041 53.968 54.000 0.014 0.000 0.857 157 D CB 2.840 43.648 40.800 0.012 0.000 1.169 157 D HN 0.436 nan 8.370 nan 0.000 0.453 158 I N 1.423 122.021 120.570 0.048 0.000 2.474 158 I HA 0.080 4.251 4.170 0.002 0.000 0.294 158 I C 0.541 176.691 176.117 0.054 0.000 1.005 158 I CA -0.883 60.460 61.300 0.073 0.000 1.113 158 I CB 2.038 40.099 38.000 0.100 0.000 1.289 158 I HN 0.017 nan 8.210 nan 0.000 0.436 159 E N 6.835 127.068 120.200 0.054 0.000 2.328 159 E HA 0.061 4.413 4.350 0.002 0.000 0.265 159 E C -1.732 174.887 176.600 0.031 0.000 1.057 159 E CA -1.487 54.934 56.400 0.037 0.000 0.916 159 E CB 1.076 30.795 29.700 0.033 0.000 0.993 159 E HN 0.309 nan 8.360 nan 0.000 0.446 160 P HA -0.147 nan 4.420 nan 0.000 0.217 160 P C 1.051 178.356 177.300 0.009 0.000 1.148 160 P CA 1.542 64.652 63.100 0.017 0.000 0.828 160 P CB 0.196 31.903 31.700 0.013 0.000 0.783 161 T N -5.468 109.091 114.554 0.007 0.000 3.169 161 T HA 0.190 4.541 4.350 0.002 0.000 0.250 161 T C 0.838 175.537 174.700 -0.002 0.000 1.111 161 T CA -0.211 61.890 62.100 0.001 0.000 1.010 161 T CB -0.593 68.277 68.868 0.002 0.000 0.984 161 T HN -0.133 nan 8.240 nan 0.000 0.537 162 S N 1.704 117.405 115.700 0.002 0.000 2.614 162 S HA 0.255 4.726 4.470 0.002 0.000 0.265 162 S C 1.247 175.838 174.600 -0.016 0.000 1.303 162 S CA -0.573 57.624 58.200 -0.005 0.000 1.000 162 S CB 1.431 64.638 63.200 0.012 0.000 0.935 162 S HN 0.484 nan 8.310 nan 0.000 0.551 163 E N 0.937 121.119 120.200 -0.030 0.000 2.106 163 E HA -0.041 4.310 4.350 0.002 0.000 0.192 163 E C 1.745 178.361 176.600 0.027 0.000 0.984 163 E CA 0.960 57.355 56.400 -0.009 0.000 0.806 163 E CB -0.255 29.406 29.700 -0.066 0.000 0.750 163 E HN 0.620 nan 8.360 nan 0.000 0.458 164 L N 0.011 121.249 121.223 0.025 0.000 2.012 164 L HA -0.209 4.132 4.340 0.002 0.000 0.210 164 L C 2.267 179.177 176.870 0.067 0.000 1.073 164 L CA 1.583 56.473 54.840 0.083 0.000 0.748 164 L CB -0.677 41.466 42.059 0.140 0.000 0.891 164 L HN 0.322 nan 8.230 nan 0.000 0.431 165 A N -0.217 122.626 122.820 0.039 0.000 2.084 165 A HA -0.258 4.063 4.320 0.002 0.000 0.221 165 A C 2.120 179.677 177.584 -0.046 0.000 1.161 165 A CA 1.851 53.901 52.037 0.021 0.000 0.653 165 A CB -0.379 18.628 19.000 0.011 0.000 0.802 165 A HN 0.483 nan 8.150 nan 0.000 0.457 166 K N -1.600 118.706 120.400 -0.158 0.000 2.365 166 K HA -0.002 4.320 4.320 0.002 0.000 0.197 166 K C 1.228 177.532 176.600 -0.492 0.000 1.042 166 K CA 1.041 57.121 56.287 -0.345 0.000 0.987 166 K CB -0.020 32.179 32.500 -0.500 0.000 0.779 166 K HN 0.652 nan 8.250 nan 0.000 0.484 167 H N -1.431 117.611 119.070 -0.046 0.000 2.927 167 H HA 0.181 4.739 4.556 0.003 0.000 0.255 167 H C 0.126 175.438 175.328 -0.027 0.000 0.974 167 H CA 0.233 56.220 56.048 -0.101 0.000 1.199 167 H CB 0.733 30.343 29.762 -0.254 0.000 1.447 167 H HN 0.031 nan 8.280 nan 0.000 0.467 168 H N 0.982 120.154 119.070 0.171 0.000 2.637 168 H HA 0.308 4.865 4.556 0.001 0.000 0.363 168 H C -2.240 173.129 175.328 0.068 0.000 1.131 168 H CA -2.390 53.733 56.048 0.125 0.000 1.183 168 H CB 2.252 32.102 29.762 0.146 0.000 1.637 168 H HN 0.096 nan 8.280 nan 0.000 0.531 169 P HA 0.069 nan 4.420 nan 0.000 0.279 169 P C 0.080 177.417 177.300 0.062 0.000 1.252 169 P CA -0.593 62.559 63.100 0.087 0.000 0.811 169 P CB 1.481 33.216 31.700 0.059 0.000 1.035 170 N N 1.792 120.517 118.700 0.042 0.000 2.453 170 N HA -0.020 4.721 4.740 0.002 0.000 0.253 170 N C 0.359 175.871 175.510 0.003 0.000 1.252 170 N CA 0.545 53.611 53.050 0.026 0.000 0.917 170 N CB -0.179 38.321 38.487 0.021 0.000 1.117 170 N HN 0.255 nan 8.380 nan 0.000 0.442 171 K N -0.922 119.471 120.400 -0.011 0.000 3.339 171 K HA -0.221 4.100 4.320 0.002 0.000 0.299 171 K C -0.561 176.007 176.600 -0.052 0.000 1.270 171 K CA 0.572 56.843 56.287 -0.028 0.000 0.875 171 K CB -1.671 30.819 32.500 -0.017 0.000 1.298 171 K HN 0.749 nan 8.250 nan 0.000 0.485 172 K N 0.827 121.179 120.400 -0.081 0.000 2.237 172 K HA 0.252 4.573 4.320 0.002 0.000 0.270 172 K C -0.121 176.373 176.600 -0.178 0.000 1.015 172 K CA -0.396 55.808 56.287 -0.139 0.000 0.949 172 K CB 0.439 32.809 32.500 -0.217 0.000 0.976 172 K HN -0.031 nan 8.250 nan 0.000 0.472 173 L N 4.232 125.352 121.223 -0.171 0.000 2.289 173 L HA 0.330 4.671 4.340 0.002 0.000 0.285 173 L C -0.549 176.165 176.870 -0.260 0.000 1.049 173 L CA -0.347 54.398 54.840 -0.157 0.000 0.804 173 L CB 1.573 43.572 42.059 -0.101 0.000 1.195 173 L HN 0.425 nan 8.230 nan 0.000 0.428 174 V N -0.124 119.615 119.914 -0.292 0.000 3.040 174 V HA 0.727 4.848 4.120 0.002 0.000 0.312 174 V C -0.406 175.526 176.094 -0.270 0.000 1.115 174 V CA -1.124 60.914 62.300 -0.437 0.000 0.998 174 V CB 1.827 32.970 31.823 -1.134 0.000 1.042 174 V HN 0.791 nan 8.190 nan 0.000 0.433 175 N N 1.295 119.922 118.700 -0.123 0.000 2.294 175 N HA 0.546 5.287 4.740 0.002 0.000 0.248 175 N C -0.228 175.260 175.510 -0.037 0.000 1.300 175 N CA -0.129 52.877 53.050 -0.074 0.000 0.925 175 N CB 0.959 39.478 38.487 0.053 0.000 1.188 175 N HN 1.029 nan 8.380 nan 0.000 0.512 176 S N -1.211 114.469 115.700 -0.034 0.000 2.592 176 S HA 0.497 4.968 4.470 0.002 0.000 0.275 176 S C -1.673 172.997 174.600 0.117 0.000 1.169 176 S CA -0.826 57.445 58.200 0.118 0.000 0.958 176 S CB -0.256 62.849 63.200 -0.159 0.000 1.095 176 S HN 0.495 nan 8.310 nan 0.000 0.471 177 L N 6.162 127.554 121.223 0.281 0.000 2.574 177 L HA 0.475 4.816 4.340 0.002 0.000 0.258 177 L C -0.804 176.221 176.870 0.258 0.000 1.520 177 L CA -0.504 54.423 54.840 0.144 0.000 0.775 177 L CB 0.270 42.315 42.059 -0.023 0.000 1.028 177 L HN 0.889 nan 8.230 nan 0.000 0.516 178 H N -3.390 115.743 119.070 0.104 0.000 3.037 178 H HA 0.491 5.048 4.556 0.001 0.000 0.355 178 H C -0.203 175.118 175.328 -0.012 0.000 1.263 178 H CA -0.964 55.103 56.048 0.031 0.000 1.129 178 H CB 1.045 30.756 29.762 -0.085 0.000 1.861 178 H HN 0.298 nan 8.280 nan 0.000 0.546 179 H N -0.746 118.281 119.070 -0.073 0.000 3.058 179 H HA 0.423 4.980 4.556 0.001 0.000 0.266 179 H C -0.420 174.858 175.328 -0.083 0.000 1.135 179 H CA -0.420 55.582 56.048 -0.077 0.000 1.174 179 H CB 0.782 30.564 29.762 0.034 0.000 1.581 179 H HN 0.529 nan 8.280 nan 0.000 0.553 180 Q N 0.476 119.940 119.800 -0.561 0.000 2.351 180 Q HA 0.482 4.824 4.340 0.002 0.000 0.273 180 Q C -1.443 174.247 176.000 -0.517 0.000 1.077 180 Q CA -1.063 54.487 55.803 -0.422 0.000 0.843 180 Q CB 2.620 31.154 28.738 -0.341 0.000 1.367 180 Q HN 0.201 nan 8.270 nan 0.000 0.449 181 F N -0.266 119.697 119.950 0.023 0.000 2.643 181 F HA 0.474 5.003 4.527 0.003 0.000 0.314 181 F C -0.281 175.541 175.800 0.037 0.000 1.096 181 F CA -0.987 57.023 58.000 0.018 0.000 0.953 181 F CB 1.164 40.167 39.000 0.006 0.000 1.345 181 F HN 0.303 nan 8.300 nan 0.000 0.468 182 I N 2.225 122.905 120.570 0.183 0.000 2.533 182 I HA 0.082 4.253 4.170 0.002 0.000 0.284 182 I C 0.802 176.993 176.117 0.123 0.000 1.109 182 I CA 0.332 61.655 61.300 0.038 0.000 1.412 182 I CB 1.297 39.285 38.000 -0.021 0.000 1.396 182 I HN 0.705 nan 8.210 nan 0.000 0.543 183 K N 6.356 126.716 120.400 -0.067 0.000 2.218 183 K HA 0.117 4.438 4.320 0.002 0.000 0.222 183 K C 0.722 177.254 176.600 -0.113 0.000 1.030 183 K CA -0.024 56.138 56.287 -0.208 0.000 0.946 183 K CB 0.195 32.293 32.500 -0.670 0.000 1.000 183 K HN 0.381 nan 8.250 nan 0.000 0.461 184 K N 2.316 122.623 120.400 -0.154 0.000 2.285 184 K HA 0.097 4.418 4.320 0.002 0.000 0.286 184 K C -0.770 175.786 176.600 -0.073 0.000 1.072 184 K CA -0.328 55.907 56.287 -0.088 0.000 0.913 184 K CB 0.639 33.090 32.500 -0.082 0.000 1.067 184 K HN 0.128 nan 8.250 nan 0.000 0.479 185 L N 4.314 125.516 121.223 -0.034 0.000 2.416 185 L HA 0.239 4.580 4.340 0.002 0.000 0.272 185 L C -0.281 176.597 176.870 0.015 0.000 1.161 185 L CA 0.427 55.253 54.840 -0.023 0.000 0.845 185 L CB 0.757 42.826 42.059 0.016 0.000 1.119 185 L HN 0.758 nan 8.230 nan 0.000 0.464 186 A N 6.340 129.173 122.820 0.021 0.000 2.445 186 A HA 0.469 4.790 4.320 0.002 0.000 0.242 186 A C -2.291 175.431 177.584 0.231 0.000 1.075 186 A CA -0.995 51.111 52.037 0.115 0.000 0.777 186 A CB -0.789 18.290 19.000 0.132 0.000 1.013 186 A HN 0.707 nan 8.150 nan 0.000 0.493 187 P HA 0.200 nan 4.420 nan 0.000 0.268 187 P C 0.351 177.656 177.300 0.008 0.000 1.204 187 P CA 1.019 64.159 63.100 0.067 0.000 0.768 187 P CB 1.210 32.922 31.700 0.020 0.000 0.842 188 S N 0.584 116.237 115.700 -0.078 0.000 2.742 188 S HA -0.113 4.358 4.470 0.002 0.000 0.267 188 S C -0.448 173.841 174.600 -0.519 0.000 1.372 188 S CA 0.256 58.278 58.200 -0.297 0.000 1.072 188 S CB -2.088 60.862 63.200 -0.417 0.000 1.330 188 S HN 0.274 nan 8.310 nan 0.000 0.701 189 F N 1.835 121.776 119.950 -0.014 0.000 2.640 189 F HA 0.797 5.325 4.527 0.002 0.000 0.324 189 F C -0.039 175.764 175.800 0.004 0.000 1.077 189 F CA -0.578 57.425 58.000 0.005 0.000 0.965 189 F CB 1.245 40.253 39.000 0.014 0.000 1.351 189 F HN 0.123 nan 8.300 nan 0.000 0.487 190 K N 0.404 120.945 120.400 0.236 0.000 2.523 190 K HA 0.586 4.907 4.320 0.002 0.000 0.257 190 K C -1.819 174.841 176.600 0.100 0.000 0.932 190 K CA -0.620 55.741 56.287 0.122 0.000 0.812 190 K CB 1.413 33.954 32.500 0.068 0.000 1.326 190 K HN 0.414 nan 8.250 nan 0.000 0.433 191 V N 2.764 122.719 119.914 0.069 0.000 2.508 191 V HA 0.115 4.237 4.120 0.002 0.000 0.281 191 V C 1.356 177.480 176.094 0.050 0.000 1.041 191 V CA 0.534 62.867 62.300 0.054 0.000 1.016 191 V CB 0.690 32.541 31.823 0.048 0.000 0.984 191 V HN 1.038 nan 8.190 nan 0.000 0.478 192 T N 0.796 115.382 114.554 0.052 0.000 3.044 192 T HA 0.613 4.964 4.350 0.002 0.000 0.260 192 T C 0.236 174.991 174.700 0.092 0.000 1.019 192 T CA 0.426 62.560 62.100 0.057 0.000 0.921 192 T CB 0.504 69.393 68.868 0.036 0.000 1.053 192 T HN 0.980 nan 8.240 nan 0.000 0.533 193 A N 1.175 124.062 122.820 0.112 0.000 2.547 193 A HA 0.823 5.144 4.320 0.002 0.000 0.297 193 A C -1.135 176.524 177.584 0.126 0.000 1.056 193 A CA -1.205 50.920 52.037 0.147 0.000 0.688 193 A CB 1.470 20.633 19.000 0.272 0.000 1.282 193 A HN 0.369 nan 8.150 nan 0.000 0.400 194 R N 0.577 121.130 120.500 0.088 0.000 2.668 194 R HA 0.654 4.996 4.340 0.002 0.000 0.272 194 R C -0.341 175.970 176.300 0.019 0.000 1.019 194 R CA -0.613 55.526 56.100 0.064 0.000 0.894 194 R CB 2.026 32.351 30.300 0.041 0.000 1.228 194 R HN 0.811 nan 8.270 nan 0.000 0.460 195 T N -1.048 113.504 114.554 -0.003 0.000 2.771 195 T HA 0.283 4.634 4.350 0.002 0.000 0.290 195 T C 1.421 176.098 174.700 -0.037 0.000 1.005 195 T CA -0.213 61.837 62.100 -0.084 0.000 0.944 195 T CB 0.817 69.581 68.868 -0.174 0.000 1.147 195 T HN 0.668 nan 8.240 nan 0.000 0.534 196 A N 0.500 123.293 122.820 -0.045 0.000 2.172 196 A HA -0.015 4.306 4.320 0.002 0.000 0.216 196 A C 1.584 179.157 177.584 -0.019 0.000 1.154 196 A CA 1.299 53.321 52.037 -0.025 0.000 0.701 196 A CB -0.991 17.995 19.000 -0.024 0.000 0.789 196 A HN 0.906 nan 8.150 nan 0.000 0.465 197 D N -1.794 118.600 120.400 -0.012 0.000 2.328 197 D HA 0.388 5.029 4.640 0.002 0.000 0.221 197 D C 0.991 177.263 176.300 -0.047 0.000 1.072 197 D CA 0.662 54.647 54.000 -0.024 0.000 0.850 197 D CB -0.603 40.190 40.800 -0.012 0.000 0.922 197 D HN 0.770 nan 8.370 nan 0.000 0.516 201 E N 3.406 123.708 120.200 0.169 0.000 2.490 201 E HA 0.449 4.800 4.350 0.002 0.000 0.209 201 E C 0.101 176.862 176.600 0.267 0.000 0.971 201 E CA 0.184 56.755 56.400 0.285 0.000 0.988 201 E CB 1.805 31.741 29.700 0.394 0.000 1.029 201 E HN 0.627 nan 8.360 nan 0.000 0.496 202 A N 0.564 123.475 122.820 0.152 0.000 2.540 202 A HA 0.582 4.904 4.320 0.002 0.000 0.297 202 A C -1.082 176.496 177.584 -0.010 0.000 1.056 202 A CA -0.506 51.555 52.037 0.040 0.000 0.700 202 A CB 1.593 20.687 19.000 0.156 0.000 1.280 202 A HN -0.073 nan 8.150 nan 0.000 0.398 203 V N 1.638 121.495 119.914 -0.095 0.000 2.789 203 V HA 0.620 4.741 4.120 0.002 0.000 0.311 203 V C -0.229 175.809 176.094 -0.093 0.000 1.073 203 V CA -0.454 61.820 62.300 -0.043 0.000 0.921 203 V CB 1.976 33.774 31.823 -0.042 0.000 1.009 203 V HN 1.018 nan 8.190 nan 0.000 0.426 204 E N 0.998 121.229 120.200 0.052 0.000 2.359 204 E HA 0.664 5.015 4.350 0.002 0.000 0.266 204 E C -0.090 176.704 176.600 0.324 0.000 0.920 204 E CA -0.693 55.722 56.400 0.023 0.000 0.788 204 E CB 2.287 31.930 29.700 -0.094 0.000 1.279 204 E HN 0.864 nan 8.360 nan 0.000 0.438 205 G N 0.231 109.185 108.800 0.258 0.000 2.507 205 G HA2 0.312 4.273 3.960 0.002 0.000 0.271 205 G HA3 0.312 4.273 3.960 0.002 0.000 0.271 205 G C -1.016 173.849 174.900 -0.058 0.000 1.189 205 G CA -0.012 45.141 45.100 0.089 0.000 0.859 205 G HN 0.443 nan 8.290 nan 0.000 0.542 206 D N -0.719 119.568 120.400 -0.188 0.000 2.473 206 D HA 0.288 4.930 4.640 0.002 0.000 0.253 206 D C -0.068 176.139 176.300 -0.154 0.000 1.233 206 D CA -0.529 53.395 54.000 -0.128 0.000 0.908 206 D CB 0.135 40.876 40.800 -0.100 0.000 1.170 206 D HN 0.336 nan 8.370 nan 0.000 0.558 207 N N 1.709 120.349 118.700 -0.100 0.000 2.740 207 N HA -0.198 4.543 4.740 0.002 0.000 0.248 207 N C -1.230 174.211 175.510 -0.115 0.000 1.062 207 N CA 0.306 53.304 53.050 -0.087 0.000 0.704 207 N CB -0.682 37.757 38.487 -0.080 0.000 0.968 207 N HN 0.327 nan 8.380 nan 0.000 0.547 208 L N 0.953 122.104 121.223 -0.121 0.000 2.360 208 L HA 0.477 4.818 4.340 0.002 0.000 0.271 208 L C -0.633 176.207 176.870 -0.050 0.000 1.057 208 L CA -1.693 53.070 54.840 -0.129 0.000 0.803 208 L CB 0.557 42.519 42.059 -0.162 0.000 1.207 208 L HN -0.015 nan 8.230 nan 0.000 0.445 209 P HA -0.034 nan 4.420 nan 0.000 0.223 209 P C -0.303 177.019 177.300 0.036 0.000 1.151 209 P CA 0.563 63.660 63.100 -0.004 0.000 0.787 209 P CB 0.294 31.987 31.700 -0.012 0.000 0.788 210 S N -2.045 113.690 115.700 0.059 0.000 2.632 210 S HA 0.407 4.878 4.470 0.002 0.000 0.289 210 S C -1.175 173.558 174.600 0.221 0.000 1.115 210 S CA -1.094 57.190 58.200 0.140 0.000 0.889 210 S CB 1.093 64.379 63.200 0.144 0.000 1.116 210 S HN 0.177 nan 8.310 nan 0.000 0.486 211 W N 2.226 123.567 121.300 0.068 0.000 2.210 211 W HA 0.497 5.157 4.660 0.001 0.000 0.330 211 W C -1.164 175.459 176.519 0.173 0.000 1.334 211 W CA 0.274 57.668 57.345 0.080 0.000 1.227 211 W CB 0.310 29.790 29.460 0.034 0.000 1.178 211 W HN 0.716 nan 8.180 nan 0.000 0.560 212 Y N 7.665 127.672 120.300 -0.489 0.000 2.399 212 Y HA 0.466 5.017 4.550 0.001 0.000 0.327 212 Y C -2.066 173.412 175.900 -0.702 0.000 1.111 212 Y CA -1.678 56.176 58.100 -0.409 0.000 1.047 212 Y CB 0.762 39.188 38.460 -0.057 0.000 1.259 212 Y HN 0.439 nan 8.280 nan 0.000 0.434 213 L N 6.052 126.457 121.223 -1.363 0.000 2.376 213 L HA 0.808 5.149 4.340 0.002 0.000 0.275 213 L C -0.551 175.779 176.870 -0.899 0.000 0.987 213 L CA -0.657 53.522 54.840 -1.103 0.000 0.828 213 L CB 1.466 43.050 42.059 -0.792 0.000 1.249 213 L HN 0.983 nan 8.230 nan 0.000 0.409 214 G N 4.384 112.620 108.800 -0.940 0.000 2.502 214 G HA2 0.555 4.516 3.960 0.002 0.000 0.311 214 G HA3 0.555 4.516 3.960 0.002 0.000 0.311 214 G C -1.389 173.274 174.900 -0.396 0.000 1.270 214 G CA -0.257 44.533 45.100 -0.517 0.000 0.948 214 G HN 0.359 nan 8.290 nan 0.000 0.487 215 V N 2.192 121.820 119.914 -0.476 0.000 2.555 215 V HA 0.241 4.362 4.120 0.002 0.000 0.302 215 V C 0.905 176.659 176.094 -0.567 0.000 1.038 215 V CA -0.449 61.410 62.300 -0.735 0.000 0.887 215 V CB 2.049 33.121 31.823 -1.251 0.000 0.991 215 V HN 0.826 nan 8.190 nan 0.000 0.434 216 Q N 3.700 123.304 119.800 -0.327 0.000 2.331 216 Q HA 0.033 4.374 4.340 0.002 0.000 0.203 216 Q C 0.623 176.631 176.000 0.013 0.000 0.944 216 Q CA 0.935 56.640 55.803 -0.163 0.000 0.892 216 Q CB 0.090 28.796 28.738 -0.053 0.000 0.983 216 Q HN 0.770 nan 8.270 nan 0.000 0.482 217 W N -0.968 120.374 121.300 0.069 0.000 1.835 217 W HA 0.418 5.079 4.660 0.002 0.000 0.458 217 W C -0.121 176.444 176.519 0.078 0.000 1.983 217 W CA -0.526 56.924 57.345 0.175 0.000 2.219 217 W CB 0.050 29.638 29.460 0.213 0.000 1.539 217 W HN -0.114 nan 8.180 nan 0.000 0.760 218 H N 1.794 121.114 119.070 0.417 0.000 2.530 218 H HA 0.148 4.704 4.556 0.000 0.000 0.246 218 H C -1.657 173.896 175.328 0.375 0.000 1.346 218 H CA -1.409 54.799 56.048 0.266 0.000 1.424 218 H CB 0.913 30.791 29.762 0.193 0.000 1.445 218 H HN 0.194 nan 8.280 nan 0.000 0.511 219 P HA -0.149 nan 4.420 nan 0.000 0.226 219 P C 1.248 178.974 177.300 0.709 0.000 1.153 219 P CA 0.853 64.331 63.100 0.630 0.000 0.777 219 P CB 0.421 32.453 31.700 0.554 0.000 0.794 220 E N 0.136 120.677 120.200 0.567 0.000 2.482 220 E HA -0.013 4.338 4.350 0.002 0.000 0.196 220 E C 0.686 177.428 176.600 0.237 0.000 1.047 220 E CA 0.228 56.847 56.400 0.366 0.000 0.869 220 E CB -0.518 29.090 29.700 -0.154 0.000 0.836 220 E HN 0.306 nan 8.360 nan 0.000 0.520 224 Q N 1.808 121.062 119.800 -0.910 0.000 2.364 224 Q HA 0.066 4.407 4.340 0.002 0.000 0.209 224 Q C 1.410 177.283 176.000 -0.210 0.000 0.977 224 Q CA 2.297 57.721 55.803 -0.632 0.000 0.885 224 Q CB -0.344 28.024 28.738 -0.617 0.000 0.941 224 Q HN 0.720 nan 8.270 nan 0.000 0.464 225 T N -4.701 109.779 114.554 -0.122 0.000 3.144 225 T HA 0.219 4.570 4.350 0.002 0.000 0.290 225 T C -0.495 174.217 174.700 0.020 0.000 0.966 225 T CA -0.343 61.733 62.100 -0.041 0.000 0.907 225 T CB 0.341 69.178 68.868 -0.051 0.000 1.152 225 T HN -0.018 nan 8.240 nan 0.000 0.532 226 D N 1.230 121.675 120.400 0.075 0.000 2.346 226 D HA 0.442 5.083 4.640 0.002 0.000 0.255 226 D C -2.084 174.333 176.300 0.195 0.000 1.276 226 D CA -2.047 52.026 54.000 0.122 0.000 0.941 226 D CB 1.967 42.844 40.800 0.127 0.000 1.199 226 D HN -0.172 nan 8.370 nan 0.000 0.537 227 P HA -0.204 nan 4.420 nan 0.000 0.216 227 P C 0.799 178.233 177.300 0.222 0.000 1.154 227 P CA 1.273 64.481 63.100 0.181 0.000 0.865 227 P CB 0.298 32.077 31.700 0.131 0.000 0.789 228 E N -0.914 119.434 120.200 0.247 0.000 2.110 228 E HA -0.122 4.230 4.350 0.002 0.000 0.193 228 E C 2.071 178.949 176.600 0.465 0.000 0.988 228 E CA 1.219 57.828 56.400 0.349 0.000 0.804 228 E CB -0.496 29.464 29.700 0.434 0.000 0.745 228 E HN 0.237 nan 8.360 nan 0.000 0.458 229 S N 0.879 116.872 115.700 0.488 0.000 2.368 229 S HA -0.194 4.277 4.470 0.002 0.000 0.224 229 S C 1.936 176.822 174.600 0.476 0.000 1.029 229 S CA 0.985 59.518 58.200 0.555 0.000 0.988 229 S CB -0.155 63.364 63.200 0.531 0.000 0.838 229 S HN 0.296 nan 8.310 nan 0.000 0.462 230 E N 0.760 121.220 120.200 0.432 0.000 2.118 230 E HA -0.205 4.146 4.350 0.002 0.000 0.195 230 E C 1.878 178.594 176.600 0.194 0.000 0.992 230 E CA 0.897 57.505 56.400 0.347 0.000 0.804 230 E CB -0.001 29.877 29.700 0.297 0.000 0.741 230 E HN 0.307 nan 8.360 nan 0.000 0.458 231 Q N -0.016 119.852 119.800 0.114 0.000 2.226 231 Q HA -0.148 4.193 4.340 0.002 0.000 0.204 231 Q C 2.145 177.931 176.000 -0.356 0.000 0.975 231 Q CA 0.676 56.444 55.803 -0.058 0.000 0.866 231 Q CB -0.134 28.623 28.738 0.031 0.000 0.915 231 Q HN 0.293 nan 8.270 nan 0.000 0.440 232 L N -0.920 120.099 121.223 -0.340 0.000 2.093 232 L HA -0.102 4.239 4.340 0.002 0.000 0.208 232 L C 1.972 178.401 176.870 -0.735 0.000 1.085 232 L CA 1.470 55.914 54.840 -0.660 0.000 0.755 232 L CB -0.832 40.901 42.059 -0.544 0.000 0.904 232 L HN 0.116 nan 8.230 nan 0.000 0.435 233 F N -0.914 118.879 119.950 -0.262 0.000 2.206 233 F HA -0.181 4.348 4.527 0.003 0.000 0.298 233 F C 2.679 178.346 175.800 -0.223 0.000 1.090 233 F CA 1.056 58.949 58.000 -0.177 0.000 1.323 233 F CB -0.557 38.373 39.000 -0.116 0.000 1.028 233 F HN 0.096 nan 8.300 nan 0.000 0.492 234 Q N 0.944 120.716 119.800 -0.047 0.000 2.135 234 Q HA -0.146 4.195 4.340 0.002 0.000 0.204 234 Q C 2.183 178.066 176.000 -0.195 0.000 0.981 234 Q CA 1.871 57.620 55.803 -0.090 0.000 0.856 234 Q CB -0.594 28.108 28.738 -0.060 0.000 0.902 234 Q HN 0.325 nan 8.270 nan 0.000 0.425 235 A N 0.148 122.774 122.820 -0.323 0.000 1.883 235 A HA -0.170 4.152 4.320 0.002 0.000 0.217 235 A C 2.029 179.241 177.584 -0.620 0.000 1.186 235 A CA 1.585 53.372 52.037 -0.417 0.000 0.624 235 A CB -0.973 17.764 19.000 -0.439 0.000 0.822 235 A HN 0.486 nan 8.150 nan 0.000 0.444 236 L N -0.088 120.795 121.223 -0.567 0.000 1.989 236 L HA -0.124 4.217 4.340 0.002 0.000 0.211 236 L C 2.391 179.064 176.870 -0.328 0.000 1.071 236 L CA 2.115 56.649 54.840 -0.511 0.000 0.749 236 L CB -0.638 41.330 42.059 -0.150 0.000 0.890 236 L HN 0.144 nan 8.230 nan 0.000 0.431 237 V N 0.168 119.972 119.914 -0.183 0.000 2.332 237 V HA -0.318 3.803 4.120 0.002 0.000 0.248 237 V C 2.330 178.331 176.094 -0.156 0.000 1.055 237 V CA 2.045 64.276 62.300 -0.114 0.000 1.038 237 V CB -0.833 30.957 31.823 -0.054 0.000 0.651 237 V HN 0.503 nan 8.190 nan 0.000 0.450 238 D N -0.398 119.881 120.400 -0.202 0.000 2.104 238 D HA -0.149 4.492 4.640 0.002 0.000 0.194 238 D C 2.289 178.444 176.300 -0.241 0.000 0.994 238 D CA 1.091 54.978 54.000 -0.189 0.000 0.830 238 D CB -0.276 40.415 40.800 -0.181 0.000 0.959 238 D HN 0.379 nan 8.370 nan 0.000 0.452 239 E N 0.456 120.408 120.200 -0.413 0.000 2.118 239 E HA -0.084 4.267 4.350 0.002 0.000 0.195 239 E C 2.145 178.600 176.600 -0.243 0.000 0.992 239 E CA 0.536 56.671 56.400 -0.443 0.000 0.804 239 E CB -0.229 28.935 29.700 -0.893 0.000 0.741 239 E HN 0.131 nan 8.360 nan 0.000 0.458 240 S N 0.566 116.146 115.700 -0.200 0.000 2.428 240 S HA -0.051 4.420 4.470 0.002 0.000 0.230 240 S C 1.771 176.331 174.600 -0.067 0.000 1.014 240 S CA 0.684 58.827 58.200 -0.095 0.000 0.957 240 S CB 0.081 63.246 63.200 -0.059 0.000 0.784 240 S HN 0.219 nan 8.310 nan 0.000 0.499 241 K N 1.316 121.666 120.400 -0.083 0.000 2.062 241 K HA 0.043 4.364 4.320 0.002 0.000 0.205 241 K C 1.878 178.448 176.600 -0.052 0.000 1.051 241 K CA 0.806 57.059 56.287 -0.056 0.000 0.941 241 K CB -0.078 32.387 32.500 -0.058 0.000 0.719 241 K HN 0.209 nan 8.250 nan 0.000 0.440 242 K N 0.833 121.191 120.400 -0.071 0.000 2.360 242 K HA -0.092 4.229 4.320 0.002 0.000 0.201 242 K C 1.198 177.778 176.600 -0.034 0.000 1.046 242 K CA 1.184 57.439 56.287 -0.053 0.000 0.940 242 K CB -0.214 32.246 32.500 -0.067 0.000 0.748 242 K HN 0.359 nan 8.250 nan 0.000 0.465 243 T N 0.000 114.535 114.554 -0.032 0.000 3.816 243 T HA 0.000 4.351 4.350 0.002 0.000 0.228 243 T CA 0.000 62.091 62.100 -0.014 0.000 1.349 243 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 243 T HN 0.000 nan 8.240 nan 0.000 0.658