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 2ci7_1_A DATA FIRST_RESID 8 DATA SEQUENCE TFGRATHVVV RALPESLAQQ ALRRTKGDEV DFARAERQHQ LYVGVLGSKL DATA SEQUENCE GLQVVQLPAD ESLPDCVFVE DVAVVCEETA LITRPGAPSR RKEADMMKEA DATA SEQUENCE LEKLQLNIVE MKDENATLDG GDVLFTGREF FVGLSKRTNQ RGAEILADTF DATA SEQUENCE KDYAVSTVPV VDALHLKSFC SMAGPNLIAI GSSESAQKAL KIMQQMSDHR DATA SEQUENCE YDKLTVPDDT AANCIYLNIP SKGHVLLHRT PEEYPESAKV YEKLKDHMLI DATA SEQUENCE PVSNSELEKV DGLLTCSSVL INK 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.801 174.700 0.169 0.000 1.109 8 T CA 0.000 62.174 62.100 0.123 0.000 1.349 8 T CB 0.000 68.910 68.868 0.071 0.000 0.612 9 F N 4.949 124.956 119.950 0.096 0.000 2.607 9 F HA 0.453 4.977 4.527 -0.005 0.000 0.374 9 F C 1.504 177.421 175.800 0.195 0.000 1.104 9 F CA 1.602 59.677 58.000 0.125 0.000 1.296 9 F CB 0.273 39.327 39.000 0.090 0.000 1.085 9 F HN 1.163 nan 8.300 nan 0.000 0.584 10 G N 3.627 111.939 108.800 -0.813 0.000 2.205 10 G HA2 -0.336 3.621 3.960 -0.005 0.000 0.261 10 G HA3 -0.336 3.621 3.960 -0.005 0.000 0.261 10 G C 0.361 175.028 174.900 -0.388 0.000 0.980 10 G CA 0.181 44.857 45.100 -0.707 0.000 0.632 10 G HN 0.870 nan 8.290 nan 0.000 0.533 11 R N 1.194 121.567 120.500 -0.211 0.000 2.491 11 R HA 0.674 5.012 4.340 -0.005 0.000 0.283 11 R C 0.195 176.425 176.300 -0.116 0.000 1.072 11 R CA 0.865 56.880 56.100 -0.140 0.000 1.048 11 R CB 0.377 30.640 30.300 -0.062 0.000 0.983 11 R HN 1.276 nan 8.270 nan 0.000 0.450 12 A N 2.297 125.052 122.820 -0.107 0.000 2.572 12 A HA 0.483 4.800 4.320 -0.005 0.000 0.295 12 A C 0.113 177.676 177.584 -0.035 0.000 1.072 12 A CA -0.069 51.929 52.037 -0.065 0.000 0.691 12 A CB 1.587 20.533 19.000 -0.089 0.000 1.291 12 A HN 0.868 nan 8.150 nan 0.000 0.404 13 T N -2.377 112.200 114.554 0.039 0.000 2.964 13 T HA 0.364 4.711 4.350 -0.005 0.000 0.250 13 T C 0.470 175.188 174.700 0.031 0.000 0.982 13 T CA 0.496 62.639 62.100 0.070 0.000 0.959 13 T CB -0.140 68.852 68.868 0.207 0.000 1.141 13 T HN 0.696 nan 8.240 nan 0.000 0.494 14 H N -0.313 118.728 119.070 -0.048 0.000 2.865 14 H HA 0.777 5.330 4.556 -0.005 0.000 0.372 14 H C -1.632 173.671 175.328 -0.042 0.000 1.173 14 H CA -0.910 55.114 56.048 -0.040 0.000 1.147 14 H CB 2.794 32.541 29.762 -0.025 0.000 1.805 14 H HN 0.124 nan 8.280 nan 0.000 0.553 15 V N 2.401 122.359 119.914 0.074 0.000 2.777 15 V HA 0.275 4.392 4.120 -0.005 0.000 0.306 15 V C -1.267 174.857 176.094 0.051 0.000 1.112 15 V CA -0.561 61.760 62.300 0.035 0.000 0.917 15 V CB 1.939 33.747 31.823 -0.025 0.000 1.018 15 V HN 0.467 nan 8.190 nan 0.000 0.426 16 V N 7.135 127.086 119.914 0.061 0.000 2.427 16 V HA 0.751 4.869 4.120 -0.005 0.000 0.286 16 V C 0.029 176.177 176.094 0.090 0.000 1.034 16 V CA 0.008 62.349 62.300 0.069 0.000 0.893 16 V CB 1.524 33.383 31.823 0.061 0.000 0.982 16 V HN 1.001 nan 8.190 nan 0.000 0.452 17 V N 2.898 122.873 119.914 0.101 0.000 3.160 17 V HA 0.841 4.958 4.120 -0.005 0.000 0.310 17 V C -0.776 175.397 176.094 0.130 0.000 1.181 17 V CA -1.135 61.256 62.300 0.152 0.000 1.047 17 V CB 2.304 34.239 31.823 0.187 0.000 1.068 17 V HN 0.873 nan 8.190 nan 0.000 0.441 18 R N 1.045 121.628 120.500 0.139 0.000 2.604 18 R HA 0.805 5.143 4.340 -0.005 0.000 0.281 18 R C -0.257 176.008 176.300 -0.058 0.000 1.020 18 R CA 0.043 56.169 56.100 0.043 0.000 0.899 18 R CB 2.047 32.347 30.300 0.000 0.000 1.205 18 R HN 1.479 nan 8.270 nan 0.000 0.450 19 A N 3.589 126.366 122.820 -0.070 0.000 2.425 19 A HA 0.286 4.603 4.320 -0.005 0.000 0.242 19 A C -0.604 176.838 177.584 -0.237 0.000 1.077 19 A CA -0.224 51.706 52.037 -0.178 0.000 0.781 19 A CB 0.169 19.134 19.000 -0.058 0.000 1.020 19 A HN 0.516 nan 8.150 nan 0.000 0.494 20 L N 3.802 124.841 121.223 -0.307 0.000 2.331 20 L HA 0.348 4.685 4.340 -0.005 0.000 0.278 20 L C -1.659 175.268 176.870 0.096 0.000 1.106 20 L CA -0.897 53.847 54.840 -0.162 0.000 0.824 20 L CB 0.580 42.502 42.059 -0.228 0.000 1.142 20 L HN 0.525 nan 8.230 nan 0.000 0.443 21 P HA 0.167 nan 4.420 nan 0.000 0.284 21 P C -0.047 177.226 177.300 -0.044 0.000 1.258 21 P CA -0.524 62.600 63.100 0.040 0.000 0.824 21 P CB 1.327 33.011 31.700 -0.027 0.000 1.038 22 E N 1.065 121.114 120.200 -0.252 0.000 2.160 22 E HA -0.136 4.211 4.350 -0.005 0.000 0.195 22 E C 1.805 178.073 176.600 -0.553 0.000 0.991 22 E CA 1.786 57.742 56.400 -0.740 0.000 0.810 22 E CB -0.569 28.870 29.700 -0.434 0.000 0.742 22 E HN 0.577 nan 8.360 nan 0.000 0.466 23 S N 0.940 116.482 115.700 -0.263 0.000 2.469 23 S HA -0.119 4.348 4.470 -0.005 0.000 0.238 23 S C 2.083 176.614 174.600 -0.114 0.000 0.998 23 S CA 0.671 58.774 58.200 -0.162 0.000 0.957 23 S CB -0.518 62.627 63.200 -0.092 0.000 0.764 23 S HN 0.267 nan 8.310 nan 0.000 0.514 24 L N 1.443 122.611 121.223 -0.092 0.000 2.042 24 L HA -0.116 4.222 4.340 -0.005 0.000 0.210 24 L C 2.767 179.655 176.870 0.030 0.000 1.076 24 L CA 1.566 56.412 54.840 0.010 0.000 0.749 24 L CB -0.927 41.186 42.059 0.091 0.000 0.893 24 L HN 0.393 nan 8.230 nan 0.000 0.432 25 A N -0.759 122.055 122.820 -0.010 0.000 1.903 25 A HA -0.278 4.040 4.320 -0.005 0.000 0.219 25 A C 2.095 179.686 177.584 0.013 0.000 1.191 25 A CA 2.262 54.316 52.037 0.028 0.000 0.638 25 A CB -0.416 18.559 19.000 -0.042 0.000 0.823 25 A HN 0.677 nan 8.150 nan 0.000 0.451 26 Q N -2.219 117.566 119.800 -0.025 0.000 2.316 26 Q HA 0.106 4.443 4.340 -0.005 0.000 0.235 26 Q C 1.411 177.409 176.000 -0.003 0.000 0.863 26 Q CA 0.335 56.132 55.803 -0.010 0.000 0.939 26 Q CB 0.359 29.082 28.738 -0.026 0.000 1.108 26 Q HN 0.693 nan 8.270 nan 0.000 0.522 27 Q N 0.121 119.916 119.800 -0.008 0.000 2.378 27 Q HA 0.286 4.623 4.340 -0.005 0.000 0.216 27 Q C 0.380 176.396 176.000 0.027 0.000 0.892 27 Q CA 0.085 55.889 55.803 0.003 0.000 0.931 27 Q CB 0.497 29.227 28.738 -0.013 0.000 1.086 27 Q HN 0.167 nan 8.270 nan 0.000 0.528 28 A N 1.506 124.354 122.820 0.046 0.000 2.511 28 A HA 0.216 4.534 4.320 -0.005 0.000 0.242 28 A C 0.142 177.779 177.584 0.089 0.000 1.069 28 A CA -0.192 51.898 52.037 0.089 0.000 0.763 28 A CB -0.052 19.028 19.000 0.134 0.000 1.001 28 A HN 0.319 nan 8.150 nan 0.000 0.498 29 L N 2.735 124.016 121.223 0.097 0.000 2.485 29 L HA 0.338 4.675 4.340 -0.005 0.000 0.275 29 L C 0.961 177.871 176.870 0.066 0.000 1.207 29 L CA 0.421 55.304 54.840 0.071 0.000 0.855 29 L CB 0.116 42.215 42.059 0.067 0.000 1.114 29 L HN 0.942 nan 8.230 nan 0.000 0.485 30 R N 2.455 122.980 120.500 0.042 0.000 2.594 30 R HA 0.398 4.735 4.340 -0.005 0.000 0.265 30 R C -0.262 176.048 176.300 0.016 0.000 1.070 30 R CA -0.979 55.139 56.100 0.030 0.000 0.909 30 R CB 1.274 31.599 30.300 0.041 0.000 1.243 30 R HN 0.456 nan 8.270 nan 0.000 0.455 31 R N 0.404 120.907 120.500 0.004 0.000 2.189 31 R HA 0.063 4.400 4.340 -0.005 0.000 0.218 31 R C -0.186 176.118 176.300 0.007 0.000 1.074 31 R CA 1.030 57.130 56.100 0.001 0.000 0.991 31 R CB 0.251 30.545 30.300 -0.010 0.000 0.883 31 R HN 0.596 nan 8.270 nan 0.000 0.457 32 T N 1.209 115.770 114.554 0.011 0.000 2.937 32 T HA 0.266 4.614 4.350 -0.005 0.000 0.297 32 T C -0.737 173.974 174.700 0.019 0.000 0.991 32 T CA -0.750 61.358 62.100 0.014 0.000 0.990 32 T CB 2.386 71.262 68.868 0.013 0.000 0.991 32 T HN -0.074 nan 8.240 nan 0.000 0.440 33 K N 2.560 122.970 120.400 0.018 0.000 2.231 33 K HA 0.558 4.875 4.320 -0.005 0.000 0.275 33 K C 0.636 177.247 176.600 0.019 0.000 1.105 33 K CA -0.523 55.776 56.287 0.020 0.000 0.931 33 K CB 1.102 33.612 32.500 0.017 0.000 1.296 33 K HN 0.773 nan 8.250 nan 0.000 0.446 34 G N 1.641 110.454 108.800 0.022 0.000 3.190 34 G HA2 -0.040 3.918 3.960 -0.005 0.000 0.191 34 G HA3 -0.040 3.918 3.960 -0.005 0.000 0.191 34 G C -0.698 174.216 174.900 0.022 0.000 1.523 34 G CA -0.255 44.857 45.100 0.020 0.000 0.842 34 G HN 0.525 nan 8.290 nan 0.000 0.782 35 D N 1.921 122.335 120.400 0.024 0.000 2.531 35 D HA 0.048 4.685 4.640 -0.005 0.000 0.239 35 D C -0.155 176.164 176.300 0.031 0.000 1.144 35 D CA 0.286 54.301 54.000 0.025 0.000 0.869 35 D CB 0.578 41.393 40.800 0.025 0.000 1.160 35 D HN 0.049 nan 8.370 nan 0.000 0.484 36 E N 2.087 122.305 120.200 0.029 0.000 2.392 36 E HA 0.074 4.422 4.350 -0.005 0.000 0.264 36 E C -0.247 176.380 176.600 0.046 0.000 1.024 36 E CA -0.311 56.109 56.400 0.035 0.000 0.903 36 E CB 1.291 31.009 29.700 0.029 0.000 0.963 36 E HN 0.185 nan 8.360 nan 0.000 0.432 37 V N 3.268 123.218 119.914 0.060 0.000 2.488 37 V HA -0.031 4.086 4.120 -0.005 0.000 0.277 37 V C 0.542 176.693 176.094 0.095 0.000 1.046 37 V CA -0.327 62.021 62.300 0.081 0.000 0.986 37 V CB 1.149 33.036 31.823 0.107 0.000 0.989 37 V HN 0.498 nan 8.190 nan 0.000 0.475 38 D N 3.817 124.266 120.400 0.081 0.000 2.422 38 D HA 0.065 4.702 4.640 -0.005 0.000 0.227 38 D C 0.670 177.034 176.300 0.106 0.000 1.190 38 D CA -0.321 53.729 54.000 0.083 0.000 0.905 38 D CB 0.531 41.357 40.800 0.044 0.000 1.034 38 D HN 0.414 nan 8.370 nan 0.000 0.507 39 F N 4.061 124.009 119.950 -0.003 0.000 2.095 39 F HA -0.196 4.328 4.527 -0.004 0.000 0.298 39 F C 2.093 177.886 175.800 -0.011 0.000 1.104 39 F CA 1.845 59.838 58.000 -0.012 0.000 1.232 39 F CB -0.233 38.757 39.000 -0.018 0.000 0.987 39 F HN 0.461 nan 8.300 nan 0.000 0.475 40 A N 0.294 123.118 122.820 0.006 0.000 1.883 40 A HA -0.260 4.058 4.320 -0.005 0.000 0.217 40 A C 2.426 179.935 177.584 -0.125 0.000 1.186 40 A CA 1.949 53.938 52.037 -0.081 0.000 0.624 40 A CB -0.919 18.091 19.000 0.017 0.000 0.822 40 A HN 0.465 nan 8.150 nan 0.000 0.444 41 R N -0.585 119.874 120.500 -0.069 0.000 2.092 41 R HA -0.050 4.287 4.340 -0.005 0.000 0.231 41 R C 2.274 178.521 176.300 -0.088 0.000 1.119 41 R CA 1.243 57.309 56.100 -0.056 0.000 0.970 41 R CB -0.356 29.933 30.300 -0.019 0.000 0.864 41 R HN 0.460 nan 8.270 nan 0.000 0.440 42 A N 0.975 123.713 122.820 -0.137 0.000 1.933 42 A HA -0.169 4.148 4.320 -0.005 0.000 0.218 42 A C 1.835 179.286 177.584 -0.222 0.000 1.175 42 A CA 1.477 53.420 52.037 -0.157 0.000 0.628 42 A CB -0.332 18.566 19.000 -0.171 0.000 0.814 42 A HN 0.471 nan 8.150 nan 0.000 0.444 43 E N -0.482 119.498 120.200 -0.368 0.000 2.106 43 E HA -0.162 4.186 4.350 -0.005 0.000 0.192 43 E C 2.331 178.869 176.600 -0.103 0.000 0.984 43 E CA 0.909 57.128 56.400 -0.302 0.000 0.806 43 E CB -0.154 29.306 29.700 -0.401 0.000 0.750 43 E HN 0.535 nan 8.360 nan 0.000 0.458 44 R N 0.773 121.219 120.500 -0.089 0.000 2.081 44 R HA -0.141 4.197 4.340 -0.005 0.000 0.235 44 R C 2.374 178.671 176.300 -0.005 0.000 1.131 44 R CA 1.255 57.334 56.100 -0.035 0.000 0.960 44 R CB -0.271 30.010 30.300 -0.032 0.000 0.856 44 R HN 0.276 nan 8.270 nan 0.000 0.436 45 Q N -0.468 119.328 119.800 -0.007 0.000 2.124 45 Q HA -0.187 4.151 4.340 -0.005 0.000 0.202 45 Q C 2.140 178.168 176.000 0.048 0.000 0.977 45 Q CA 1.158 56.972 55.803 0.019 0.000 0.850 45 Q CB -0.220 28.525 28.738 0.011 0.000 0.901 45 Q HN 0.523 nan 8.270 nan 0.000 0.429 46 H N 0.929 119.959 119.070 -0.067 0.000 2.357 46 H HA -0.114 4.439 4.556 -0.005 0.000 0.301 46 H C 2.083 177.432 175.328 0.035 0.000 1.082 46 H CA 1.590 57.604 56.048 -0.057 0.000 1.342 46 H CB 0.334 30.019 29.762 -0.128 0.000 1.389 46 H HN 0.319 nan 8.280 nan 0.000 0.511 47 Q N 0.514 120.346 119.800 0.055 0.000 2.084 47 Q HA -0.121 4.216 4.340 -0.005 0.000 0.202 47 Q C 2.554 178.545 176.000 -0.014 0.000 0.978 47 Q CA 1.422 57.232 55.803 0.012 0.000 0.844 47 Q CB 0.037 28.786 28.738 0.020 0.000 0.898 47 Q HN 0.478 nan 8.270 nan 0.000 0.426 48 L N -0.394 120.834 121.223 0.007 0.000 2.056 48 L HA -0.178 4.160 4.340 -0.005 0.000 0.207 48 L C 2.405 179.284 176.870 0.015 0.000 1.078 48 L CA 1.319 56.163 54.840 0.006 0.000 0.749 48 L CB -0.605 41.464 42.059 0.016 0.000 0.901 48 L HN 0.343 nan 8.230 nan 0.000 0.433 49 Y N 0.370 120.596 120.300 -0.123 0.000 2.097 49 Y HA -0.272 4.275 4.550 -0.005 0.000 0.282 49 Y C 2.408 178.203 175.900 -0.174 0.000 1.152 49 Y CA 1.949 59.964 58.100 -0.142 0.000 1.136 49 Y CB -0.276 38.086 38.460 -0.164 0.000 0.975 49 Y HN -0.153 nan 8.280 nan 0.000 0.498 50 V N 0.175 120.052 119.914 -0.062 0.000 2.427 50 V HA -0.242 3.876 4.120 -0.005 0.000 0.248 50 V C 2.590 178.605 176.094 -0.131 0.000 1.051 50 V CA 1.784 63.999 62.300 -0.142 0.000 1.048 50 V CB -1.559 30.177 31.823 -0.145 0.000 0.666 50 V HN 0.656 nan 8.190 nan 0.000 0.456 51 G N -0.188 108.555 108.800 -0.095 0.000 2.422 51 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.218 51 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.218 51 G C 1.640 176.478 174.900 -0.103 0.000 1.146 51 G CA 1.200 46.252 45.100 -0.081 0.000 0.769 51 G HN 0.392 nan 8.290 nan 0.000 0.547 52 V N 0.841 120.675 119.914 -0.132 0.000 2.307 52 V HA -0.095 4.023 4.120 -0.005 0.000 0.245 52 V C 2.909 178.898 176.094 -0.175 0.000 1.045 52 V CA 1.443 63.654 62.300 -0.148 0.000 1.024 52 V CB -0.407 31.313 31.823 -0.172 0.000 0.651 52 V HN 0.343 nan 8.190 nan 0.000 0.449 53 L N 0.050 121.132 121.223 -0.234 0.000 2.046 53 L HA -0.053 4.284 4.340 -0.005 0.000 0.208 53 L C 2.482 179.256 176.870 -0.160 0.000 1.077 53 L CA 1.798 56.504 54.840 -0.224 0.000 0.747 53 L CB -0.988 40.901 42.059 -0.283 0.000 0.896 53 L HN 0.471 nan 8.230 nan 0.000 0.432 54 G N -1.355 107.363 108.800 -0.138 0.000 2.508 54 G HA2 -0.116 3.841 3.960 -0.005 0.000 0.212 54 G HA3 -0.116 3.841 3.960 -0.005 0.000 0.212 54 G C 1.668 176.510 174.900 -0.096 0.000 1.206 54 G CA 0.585 45.619 45.100 -0.111 0.000 0.822 54 G HN 0.257 nan 8.290 nan 0.000 0.550 55 S N 0.225 115.874 115.700 -0.085 0.000 2.345 55 S HA -0.028 4.439 4.470 -0.005 0.000 0.219 55 S C 2.147 176.704 174.600 -0.071 0.000 1.031 55 S CA 1.419 59.577 58.200 -0.070 0.000 0.984 55 S CB -0.197 62.968 63.200 -0.058 0.000 0.874 55 S HN 0.383 nan 8.310 nan 0.000 0.451 56 K N 0.833 121.186 120.400 -0.078 0.000 2.057 56 K HA 0.088 4.406 4.320 -0.005 0.000 0.206 56 K C 1.640 178.191 176.600 -0.082 0.000 1.050 56 K CA 0.960 57.202 56.287 -0.074 0.000 0.935 56 K CB -0.106 32.348 32.500 -0.077 0.000 0.715 56 K HN 0.268 nan 8.250 nan 0.000 0.439 57 L N -0.648 120.515 121.223 -0.101 0.000 2.567 57 L HA 0.204 4.541 4.340 -0.005 0.000 0.225 57 L C 0.991 177.798 176.870 -0.105 0.000 1.119 57 L CA 0.384 55.160 54.840 -0.107 0.000 0.871 57 L CB 0.346 42.326 42.059 -0.131 0.000 1.036 57 L HN 0.529 nan 8.230 nan 0.000 0.459 58 G N 1.161 109.901 108.800 -0.100 0.000 2.160 58 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.251 58 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.251 58 G C 0.180 175.008 174.900 -0.119 0.000 1.008 58 G CA -0.059 44.982 45.100 -0.099 0.000 0.724 58 G HN 0.228 nan 8.290 nan 0.000 0.514 59 L N -0.016 121.128 121.223 -0.131 0.000 2.395 59 L HA 0.316 4.653 4.340 -0.005 0.000 0.269 59 L C 1.112 177.872 176.870 -0.183 0.000 1.133 59 L CA -0.503 54.245 54.840 -0.152 0.000 0.812 59 L CB 0.743 42.722 42.059 -0.132 0.000 1.125 59 L HN 0.222 nan 8.230 nan 0.000 0.452 60 Q N 2.148 121.769 119.800 -0.297 0.000 2.296 60 Q HA 0.233 4.570 4.340 -0.005 0.000 0.263 60 Q C -0.863 175.027 176.000 -0.184 0.000 1.026 60 Q CA -0.376 55.228 55.803 -0.331 0.000 0.912 60 Q CB 1.388 29.696 28.738 -0.715 0.000 1.198 60 Q HN 0.349 nan 8.270 nan 0.000 0.407 61 V N 3.748 123.601 119.914 -0.101 0.000 2.465 61 V HA 0.178 4.295 4.120 -0.005 0.000 0.279 61 V C 0.102 176.196 176.094 -0.000 0.000 1.045 61 V CA -0.569 61.707 62.300 -0.041 0.000 0.938 61 V CB 1.528 33.327 31.823 -0.041 0.000 0.986 61 V HN 0.472 nan 8.190 nan 0.000 0.467 62 V N 5.073 125.007 119.914 0.034 0.000 2.311 62 V HA 0.330 4.448 4.120 -0.005 0.000 0.275 62 V C 0.024 176.147 176.094 0.048 0.000 1.022 62 V CA -0.476 61.853 62.300 0.048 0.000 0.830 62 V CB 1.305 33.169 31.823 0.069 0.000 1.012 62 V HN 0.809 nan 8.190 nan 0.000 0.452 63 Q N 5.062 124.887 119.800 0.043 0.000 2.360 63 Q HA 0.487 4.825 4.340 -0.005 0.000 0.254 63 Q C -0.931 175.096 176.000 0.044 0.000 0.975 63 Q CA -0.269 55.566 55.803 0.054 0.000 0.912 63 Q CB 1.433 30.202 28.738 0.052 0.000 1.212 63 Q HN 0.688 nan 8.270 nan 0.000 0.452 64 L N 6.667 127.917 121.223 0.046 0.000 2.350 64 L HA 0.466 4.803 4.340 -0.005 0.000 0.275 64 L C -1.856 175.026 176.870 0.021 0.000 1.099 64 L CA -1.849 53.009 54.840 0.030 0.000 0.808 64 L CB 1.123 43.199 42.059 0.028 0.000 1.149 64 L HN 0.402 nan 8.230 nan 0.000 0.442 65 P HA 0.109 nan 4.420 nan 0.000 0.272 65 P C -0.762 176.535 177.300 -0.005 0.000 1.223 65 P CA -0.395 62.709 63.100 0.006 0.000 0.784 65 P CB 1.059 32.763 31.700 0.007 0.000 0.923 66 A N 2.003 124.816 122.820 -0.011 0.000 2.366 66 A HA 0.260 4.577 4.320 -0.005 0.000 0.249 66 A C 0.160 177.736 177.584 -0.014 0.000 1.084 66 A CA 0.090 52.114 52.037 -0.021 0.000 0.794 66 A CB -0.164 18.827 19.000 -0.015 0.000 1.034 66 A HN 0.564 nan 8.150 nan 0.000 0.491 67 D N 0.486 120.875 120.400 -0.020 0.000 2.542 67 D HA 0.212 4.849 4.640 -0.005 0.000 0.252 67 D C 0.472 176.759 176.300 -0.022 0.000 1.222 67 D CA -0.404 53.586 54.000 -0.016 0.000 0.895 67 D CB 1.011 41.804 40.800 -0.011 0.000 1.207 67 D HN 0.444 nan 8.370 nan 0.000 0.558 68 E N 1.189 121.373 120.200 -0.026 0.000 2.209 68 E HA -0.146 4.201 4.350 -0.005 0.000 0.196 68 E C 1.632 178.214 176.600 -0.031 0.000 0.993 68 E CA 0.871 57.249 56.400 -0.037 0.000 0.819 68 E CB -0.036 29.639 29.700 -0.042 0.000 0.745 68 E HN 0.543 nan 8.360 nan 0.000 0.477 69 S N -0.261 115.427 115.700 -0.020 0.000 2.561 69 S HA 0.003 4.470 4.470 -0.005 0.000 0.225 69 S C 1.026 175.622 174.600 -0.008 0.000 0.977 69 S CA 0.096 58.287 58.200 -0.014 0.000 0.926 69 S CB -0.111 63.084 63.200 -0.009 0.000 0.769 69 S HN 0.097 nan 8.310 nan 0.000 0.533 70 L N 1.324 122.541 121.223 -0.010 0.000 2.457 70 L HA 0.407 4.745 4.340 -0.005 0.000 0.252 70 L C -2.279 174.586 176.870 -0.008 0.000 1.132 70 L CA -1.983 52.856 54.840 -0.002 0.000 0.938 70 L CB 1.642 43.701 42.059 0.000 0.000 1.246 70 L HN -0.037 nan 8.230 nan 0.000 0.476 71 P HA -0.163 nan 4.420 nan 0.000 0.218 71 P C 0.487 177.787 177.300 0.000 0.000 1.146 71 P CA 1.315 64.413 63.100 -0.003 0.000 0.813 71 P CB 0.248 31.955 31.700 0.012 0.000 0.778 72 D N -1.889 118.529 120.400 0.030 0.000 2.424 72 D HA 0.024 4.661 4.640 -0.005 0.000 0.220 72 D C 1.236 177.524 176.300 -0.021 0.000 1.150 72 D CA 0.101 54.138 54.000 0.061 0.000 0.831 72 D CB -0.270 40.677 40.800 0.246 0.000 0.981 72 D HN 0.277 nan 8.370 nan 0.000 0.500 73 C N -1.183 118.082 119.300 -0.059 0.000 2.409 73 C HA -0.038 4.419 4.460 -0.005 0.000 0.288 73 C C 2.477 177.393 174.990 -0.123 0.000 1.395 73 C CA -0.171 58.814 59.018 -0.055 0.000 1.792 73 C CB -1.477 26.239 27.740 -0.041 0.000 1.847 73 C HN 0.187 nan 8.230 nan 0.000 0.534 74 V N 0.571 120.302 119.914 -0.305 0.000 2.515 74 V HA 0.028 4.146 4.120 -0.005 0.000 0.250 74 V C 1.264 177.172 176.094 -0.310 0.000 1.058 74 V CA 1.248 63.303 62.300 -0.408 0.000 1.064 74 V CB -0.680 30.738 31.823 -0.676 0.000 0.675 74 V HN 0.632 nan 8.190 nan 0.000 0.461 75 F N 1.109 121.069 119.950 0.017 0.000 2.666 75 F HA 0.192 4.716 4.527 -0.004 0.000 0.362 75 F C 1.626 177.445 175.800 0.032 0.000 1.190 75 F CA 0.067 58.084 58.000 0.027 0.000 1.328 75 F CB -0.176 38.845 39.000 0.034 0.000 1.682 75 F HN 0.160 nan 8.300 nan 0.000 0.623 76 V N -1.623 118.386 119.914 0.158 0.000 2.546 76 V HA -0.302 3.816 4.120 -0.005 0.000 0.254 76 V C 2.030 178.189 176.094 0.109 0.000 1.076 76 V CA 2.226 64.595 62.300 0.114 0.000 1.087 76 V CB -0.671 31.208 31.823 0.094 0.000 0.674 76 V HN 0.684 nan 8.190 nan 0.000 0.470 77 E N 0.719 120.994 120.200 0.124 0.000 2.160 77 E HA -0.297 4.050 4.350 -0.005 0.000 0.195 77 E C 1.741 178.371 176.600 0.050 0.000 0.991 77 E CA 1.744 58.191 56.400 0.078 0.000 0.810 77 E CB -0.245 29.491 29.700 0.061 0.000 0.742 77 E HN 0.708 nan 8.360 nan 0.000 0.466 78 D N -0.039 120.399 120.400 0.064 0.000 2.312 78 D HA -0.091 4.547 4.640 -0.005 0.000 0.211 78 D C 1.532 177.859 176.300 0.046 0.000 0.964 78 D CA 0.453 54.478 54.000 0.042 0.000 0.877 78 D CB 0.539 41.375 40.800 0.061 0.000 0.924 78 D HN 0.131 nan 8.370 nan 0.000 0.515 79 V N -0.468 119.479 119.914 0.054 0.000 3.621 79 V HA 0.423 4.540 4.120 -0.005 0.000 0.285 79 V C -0.027 176.088 176.094 0.035 0.000 1.346 79 V CA 0.419 62.744 62.300 0.043 0.000 1.104 79 V CB 0.104 31.954 31.823 0.045 0.000 0.913 79 V HN 0.112 nan 8.190 nan 0.000 0.432 80 A N -0.648 122.196 122.820 0.040 0.000 2.517 80 A HA 0.721 5.039 4.320 -0.005 0.000 0.297 80 A C -1.483 176.130 177.584 0.048 0.000 1.050 80 A CA -0.362 51.699 52.037 0.040 0.000 0.694 80 A CB 2.088 21.111 19.000 0.038 0.000 1.277 80 A HN 0.081 nan 8.150 nan 0.000 0.400 81 V N 2.610 122.563 119.914 0.066 0.000 2.407 81 V HA 0.489 4.607 4.120 -0.005 0.000 0.291 81 V C -0.423 175.725 176.094 0.090 0.000 1.018 81 V CA -0.529 61.818 62.300 0.077 0.000 0.842 81 V CB 1.427 33.319 31.823 0.116 0.000 0.996 81 V HN 0.711 nan 8.190 nan 0.000 0.426 82 V N 3.949 123.854 119.914 -0.015 0.000 2.435 82 V HA 0.502 4.620 4.120 -0.005 0.000 0.290 82 V C -0.209 175.701 176.094 -0.307 0.000 1.030 82 V CA -0.434 61.827 62.300 -0.065 0.000 0.881 82 V CB 1.721 33.520 31.823 -0.040 0.000 0.983 82 V HN 0.978 nan 8.190 nan 0.000 0.445 83 C N 5.365 124.431 119.300 -0.390 0.000 2.571 83 C HA 0.591 5.048 4.460 -0.005 0.000 0.343 83 C C 0.461 175.301 174.990 -0.250 0.000 1.082 83 C CA -0.208 58.415 59.018 -0.658 0.000 1.339 83 C CB -1.080 25.810 27.740 -1.417 0.000 1.893 83 C HN 1.126 nan 8.230 nan 0.000 0.445 84 E N 2.404 122.522 120.200 -0.137 0.000 3.130 84 E HA -0.313 4.035 4.350 -0.005 0.000 0.381 84 E C 0.132 176.737 176.600 0.007 0.000 1.488 84 E CA 1.815 58.212 56.400 -0.005 0.000 1.362 84 E CB -0.758 28.984 29.700 0.070 0.000 1.656 84 E HN 0.807 nan 8.360 nan 0.000 0.504 85 E N 0.606 120.831 120.200 0.042 0.000 2.476 85 E HA 0.206 4.553 4.350 -0.005 0.000 0.196 85 E C -0.636 175.996 176.600 0.055 0.000 1.029 85 E CA 0.333 56.754 56.400 0.034 0.000 0.896 85 E CB 0.936 30.656 29.700 0.034 0.000 1.012 85 E HN 0.127 nan 8.360 nan 0.000 0.475 86 T N 0.802 115.420 114.554 0.107 0.000 2.823 86 T HA 0.713 5.060 4.350 -0.005 0.000 0.279 86 T C -0.603 174.215 174.700 0.197 0.000 0.998 86 T CA -0.741 61.454 62.100 0.158 0.000 0.994 86 T CB 1.594 70.611 68.868 0.249 0.000 0.960 86 T HN 0.050 nan 8.240 nan 0.000 0.448 87 A N 3.050 125.938 122.820 0.114 0.000 2.319 87 A HA 0.719 5.036 4.320 -0.005 0.000 0.310 87 A C -0.824 176.794 177.584 0.056 0.000 1.152 87 A CA -0.700 51.399 52.037 0.105 0.000 0.783 87 A CB 0.687 19.714 19.000 0.045 0.000 1.184 87 A HN 0.722 nan 8.150 nan 0.000 0.474 88 L N 4.695 125.969 121.223 0.085 0.000 2.257 88 L HA 0.468 4.805 4.340 -0.005 0.000 0.290 88 L C -0.729 176.139 176.870 -0.004 0.000 1.044 88 L CA -0.344 54.477 54.840 -0.031 0.000 0.810 88 L CB 0.449 42.452 42.059 -0.094 0.000 1.193 88 L HN 0.536 nan 8.230 nan 0.000 0.425 89 I N 5.064 125.622 120.570 -0.021 0.000 2.322 89 I HA 0.173 4.340 4.170 -0.005 0.000 0.292 89 I C 1.038 177.146 176.117 -0.015 0.000 1.060 89 I CA -0.054 61.242 61.300 -0.008 0.000 1.309 89 I CB 0.500 38.494 38.000 -0.010 0.000 1.415 89 I HN 0.737 nan 8.210 nan 0.000 0.492 90 T N 4.371 118.924 114.554 -0.002 0.000 2.770 90 T HA 0.372 4.719 4.350 -0.005 0.000 0.281 90 T C 0.308 175.008 174.700 -0.000 0.000 0.981 90 T CA -0.733 61.364 62.100 -0.005 0.000 0.955 90 T CB 1.407 70.279 68.868 0.007 0.000 1.060 90 T HN 0.627 nan 8.240 nan 0.000 0.531 91 R N 1.314 121.814 120.500 0.000 0.000 2.363 91 R HA 0.381 4.718 4.340 -0.005 0.000 0.297 91 R C -2.847 173.461 176.300 0.013 0.000 1.208 91 R CA -2.169 53.934 56.100 0.005 0.000 1.121 91 R CB 0.637 30.936 30.300 -0.002 0.000 1.124 91 R HN 0.445 nan 8.270 nan 0.000 0.561 92 P HA -0.046 nan 4.420 nan 0.000 0.266 92 P C 0.530 177.847 177.300 0.029 0.000 1.186 92 P CA 0.500 63.619 63.100 0.031 0.000 0.767 92 P CB 0.887 32.610 31.700 0.039 0.000 0.820 93 G N 2.090 110.910 108.800 0.034 0.000 2.534 93 G HA2 0.037 3.994 3.960 -0.005 0.000 0.217 93 G HA3 0.037 3.994 3.960 -0.005 0.000 0.217 93 G C 0.440 175.358 174.900 0.032 0.000 1.128 93 G CA 0.455 45.574 45.100 0.032 0.000 0.784 93 G HN 0.705 nan 8.290 nan 0.000 0.542 94 A N 0.678 123.520 122.820 0.037 0.000 2.260 94 A HA 0.652 4.970 4.320 -0.005 0.000 0.312 94 A C -1.046 176.557 177.584 0.032 0.000 1.321 94 A CA -1.282 50.777 52.037 0.037 0.000 0.928 94 A CB 1.328 20.356 19.000 0.047 0.000 1.158 94 A HN 0.017 nan 8.150 nan 0.000 0.542 95 P HA -0.234 nan 4.420 nan 0.000 0.217 95 P C 1.696 179.009 177.300 0.023 0.000 1.151 95 P CA 2.155 65.267 63.100 0.021 0.000 0.849 95 P CB 0.166 31.876 31.700 0.017 0.000 0.787 96 S N -1.236 114.480 115.700 0.026 0.000 2.507 96 S HA -0.060 4.408 4.470 -0.005 0.000 0.235 96 S C 1.606 176.226 174.600 0.033 0.000 0.988 96 S CA 0.634 58.850 58.200 0.027 0.000 0.944 96 S CB -0.704 62.514 63.200 0.029 0.000 0.762 96 S HN 0.186 nan 8.310 nan 0.000 0.526 97 R N 0.036 120.559 120.500 0.039 0.000 2.397 97 R HA 0.341 4.678 4.340 -0.005 0.000 0.241 97 R C 1.934 178.256 176.300 0.037 0.000 0.914 97 R CA -0.211 55.917 56.100 0.047 0.000 1.071 97 R CB 0.068 30.408 30.300 0.067 0.000 1.116 97 R HN 0.343 nan 8.270 nan 0.000 0.524 98 R N 0.827 121.344 120.500 0.028 0.000 2.115 98 R HA -0.015 4.323 4.340 -0.005 0.000 0.230 98 R C 1.560 177.871 176.300 0.018 0.000 1.111 98 R CA 0.894 57.007 56.100 0.022 0.000 0.976 98 R CB 0.095 30.405 30.300 0.016 0.000 0.870 98 R HN -0.082 nan 8.270 nan 0.000 0.445 99 K N 0.937 121.347 120.400 0.016 0.000 2.442 99 K HA -0.120 4.197 4.320 -0.005 0.000 0.198 99 K C 1.441 178.050 176.600 0.014 0.000 1.042 99 K CA 0.944 57.238 56.287 0.012 0.000 0.958 99 K CB 0.041 32.546 32.500 0.009 0.000 0.766 99 K HN 0.386 nan 8.250 nan 0.000 0.474 100 E N 0.496 120.709 120.200 0.020 0.000 2.265 100 E HA -0.120 4.227 4.350 -0.005 0.000 0.196 100 E C 1.765 178.378 176.600 0.022 0.000 0.996 100 E CA 0.758 57.172 56.400 0.023 0.000 0.832 100 E CB -0.021 29.701 29.700 0.036 0.000 0.756 100 E HN 0.271 nan 8.360 nan 0.000 0.491 101 A N 1.524 124.355 122.820 0.019 0.000 2.015 101 A HA -0.191 4.126 4.320 -0.005 0.000 0.219 101 A C 1.504 179.095 177.584 0.011 0.000 1.163 101 A CA 1.282 53.329 52.037 0.016 0.000 0.646 101 A CB -0.135 18.872 19.000 0.012 0.000 0.806 101 A HN 0.095 nan 8.150 nan 0.000 0.448 102 D N 0.048 120.454 120.400 0.009 0.000 2.092 102 D HA -0.172 4.465 4.640 -0.005 0.000 0.193 102 D C 1.872 178.176 176.300 0.008 0.000 0.994 102 D CA 1.424 55.428 54.000 0.007 0.000 0.828 102 D CB -0.347 40.456 40.800 0.005 0.000 0.963 102 D HN 0.291 nan 8.370 nan 0.000 0.450 103 M N -0.309 119.297 119.600 0.010 0.000 2.319 103 M HA 0.013 4.490 4.480 -0.005 0.000 0.265 103 M C 2.094 178.403 176.300 0.014 0.000 1.068 103 M CA 0.591 55.897 55.300 0.011 0.000 1.118 103 M CB -0.675 31.932 32.600 0.011 0.000 1.395 103 M HN 0.057 nan 8.290 nan 0.000 0.435 104 M N 0.820 120.430 119.600 0.017 0.000 2.132 104 M HA -0.140 4.337 4.480 -0.005 0.000 0.263 104 M C 2.051 178.360 176.300 0.015 0.000 1.065 104 M CA 1.814 57.126 55.300 0.021 0.000 1.122 104 M CB -0.541 32.075 32.600 0.025 0.000 1.365 104 M HN 0.174 nan 8.290 nan 0.000 0.411 105 K N -0.150 120.256 120.400 0.010 0.000 2.032 105 K HA -0.215 4.102 4.320 -0.005 0.000 0.209 105 K C 1.810 178.412 176.600 0.004 0.000 1.048 105 K CA 2.049 58.339 56.287 0.005 0.000 0.927 105 K CB -0.269 32.232 32.500 0.001 0.000 0.712 105 K HN 0.526 nan 8.250 nan 0.000 0.441 106 E N 0.019 120.222 120.200 0.005 0.000 2.058 106 E HA -0.207 4.140 4.350 -0.005 0.000 0.194 106 E C 2.036 178.640 176.600 0.006 0.000 0.997 106 E CA 1.144 57.546 56.400 0.005 0.000 0.801 106 E CB -0.170 29.534 29.700 0.006 0.000 0.746 106 E HN 0.469 nan 8.360 nan 0.000 0.450 107 A N 1.285 124.111 122.820 0.011 0.000 1.877 107 A HA -0.170 4.148 4.320 -0.005 0.000 0.216 107 A C 2.210 179.798 177.584 0.007 0.000 1.186 107 A CA 1.167 53.213 52.037 0.014 0.000 0.620 107 A CB -0.666 18.347 19.000 0.022 0.000 0.822 107 A HN 0.135 nan 8.150 nan 0.000 0.443 108 L N -0.876 120.350 121.223 0.005 0.000 2.141 108 L HA -0.156 4.181 4.340 -0.005 0.000 0.209 108 L C 2.498 179.362 176.870 -0.010 0.000 1.094 108 L CA 1.312 56.150 54.840 -0.003 0.000 0.763 108 L CB -0.560 41.501 42.059 0.003 0.000 0.908 108 L HN 0.481 nan 8.230 nan 0.000 0.437 109 E N 0.189 120.385 120.200 -0.006 0.000 2.150 109 E HA -0.235 4.112 4.350 -0.005 0.000 0.193 109 E C 2.070 178.663 176.600 -0.010 0.000 0.985 109 E CA 0.774 57.169 56.400 -0.008 0.000 0.814 109 E CB 0.053 29.750 29.700 -0.005 0.000 0.752 109 E HN 0.329 nan 8.360 nan 0.000 0.466 110 K N 1.009 121.405 120.400 -0.007 0.000 2.211 110 K HA -0.067 4.250 4.320 -0.005 0.000 0.203 110 K C 1.645 178.235 176.600 -0.017 0.000 1.050 110 K CA 0.605 56.889 56.287 -0.006 0.000 0.945 110 K CB 0.119 32.621 32.500 0.003 0.000 0.732 110 K HN 0.103 nan 8.250 nan 0.000 0.451 111 L N 1.346 122.551 121.223 -0.031 0.000 2.627 111 L HA 0.050 4.387 4.340 -0.005 0.000 0.233 111 L C -0.081 176.747 176.870 -0.070 0.000 1.144 111 L CA 0.217 55.015 54.840 -0.070 0.000 0.892 111 L CB -0.238 41.762 42.059 -0.098 0.000 1.039 111 L HN 0.285 nan 8.230 nan 0.000 0.442 112 Q N 0.619 120.395 119.800 -0.040 0.000 2.460 112 Q HA -0.180 4.157 4.340 -0.005 0.000 0.311 112 Q C -0.755 175.227 176.000 -0.030 0.000 1.396 112 Q CA 0.437 56.221 55.803 -0.031 0.000 0.838 112 Q CB -1.469 27.250 28.738 -0.030 0.000 1.140 112 Q HN 0.472 nan 8.270 nan 0.000 0.415 113 L N 0.165 121.373 121.223 -0.025 0.000 2.334 113 L HA 0.408 4.745 4.340 -0.005 0.000 0.273 113 L C 0.604 177.472 176.870 -0.004 0.000 1.013 113 L CA -0.819 54.013 54.840 -0.014 0.000 0.816 113 L CB 1.414 43.464 42.059 -0.014 0.000 1.278 113 L HN 0.183 nan 8.230 nan 0.000 0.431 114 N N 2.608 121.313 118.700 0.007 0.000 2.438 114 N HA 0.170 4.907 4.740 -0.005 0.000 0.267 114 N C -0.813 174.696 175.510 -0.001 0.000 1.222 114 N CA -0.365 52.687 53.050 0.005 0.000 0.930 114 N CB 0.693 39.189 38.487 0.015 0.000 1.083 114 N HN 0.247 nan 8.380 nan 0.000 0.476 115 I N 3.000 123.562 120.570 -0.013 0.000 2.385 115 I HA 0.303 4.470 4.170 -0.005 0.000 0.294 115 I C 0.090 176.182 176.117 -0.041 0.000 0.988 115 I CA -0.617 60.670 61.300 -0.021 0.000 1.265 115 I CB 1.311 39.301 38.000 -0.016 0.000 1.388 115 I HN 0.165 nan 8.210 nan 0.000 0.480 116 V N 6.272 126.150 119.914 -0.059 0.000 2.524 116 V HA 0.330 4.447 4.120 -0.005 0.000 0.297 116 V C -0.164 175.883 176.094 -0.078 0.000 1.035 116 V CA -0.789 61.458 62.300 -0.089 0.000 0.867 116 V CB 2.022 33.751 31.823 -0.157 0.000 1.004 116 V HN 0.681 nan 8.190 nan 0.000 0.426 117 E N 4.552 124.715 120.200 -0.062 0.000 2.204 117 E HA 0.523 4.870 4.350 -0.005 0.000 0.276 117 E C -0.702 175.866 176.600 -0.054 0.000 0.974 117 E CA -0.701 55.669 56.400 -0.049 0.000 0.815 117 E CB 2.101 31.782 29.700 -0.033 0.000 1.119 117 E HN 0.572 nan 8.360 nan 0.000 0.393 118 M N 3.146 122.718 119.600 -0.047 0.000 2.435 118 M HA 0.130 4.608 4.480 -0.005 0.000 0.344 118 M C 0.561 176.843 176.300 -0.030 0.000 1.329 118 M CA 0.156 55.430 55.300 -0.044 0.000 1.320 118 M CB 0.194 32.771 32.600 -0.040 0.000 1.309 118 M HN 0.295 nan 8.290 nan 0.000 0.451 119 K N -0.065 120.317 120.400 -0.030 0.000 2.356 119 K HA 0.025 4.342 4.320 -0.005 0.000 0.195 119 K C 0.351 176.940 176.600 -0.018 0.000 1.037 119 K CA 0.071 56.345 56.287 -0.021 0.000 1.014 119 K CB 0.276 32.763 32.500 -0.021 0.000 0.815 119 K HN 0.516 nan 8.250 nan 0.000 0.507 120 D N 2.843 123.230 120.400 -0.021 0.000 2.455 120 D HA -0.090 4.547 4.640 -0.005 0.000 0.265 120 D C 0.304 176.598 176.300 -0.011 0.000 1.284 120 D CA 0.576 54.566 54.000 -0.017 0.000 0.944 120 D CB 0.571 41.359 40.800 -0.020 0.000 1.121 120 D HN 0.181 nan 8.370 nan 0.000 0.525 121 E N 2.566 122.761 120.200 -0.008 0.000 2.463 121 E HA -0.133 4.215 4.350 -0.005 0.000 0.201 121 E C 0.635 177.234 176.600 -0.002 0.000 1.045 121 E CA 0.407 56.805 56.400 -0.004 0.000 0.872 121 E CB 0.269 29.967 29.700 -0.003 0.000 0.797 121 E HN 0.408 nan 8.360 nan 0.000 0.538 122 N N -0.136 118.562 118.700 -0.003 0.000 2.205 122 N HA 0.113 4.850 4.740 -0.005 0.000 0.201 122 N C -0.456 175.054 175.510 0.000 0.000 1.128 122 N CA 0.098 53.148 53.050 -0.000 0.000 0.867 122 N CB 1.168 39.654 38.487 -0.001 0.000 0.996 122 N HN -0.033 nan 8.380 nan 0.000 0.503 123 A N 0.686 123.504 122.820 -0.003 0.000 2.330 123 A HA 0.662 4.980 4.320 -0.005 0.000 0.327 123 A C 0.148 177.732 177.584 -0.000 0.000 1.155 123 A CA -0.391 51.644 52.037 -0.004 0.000 0.803 123 A CB 0.884 19.876 19.000 -0.012 0.000 1.208 123 A HN 0.103 nan 8.150 nan 0.000 0.477 124 T N -0.453 114.104 114.554 0.005 0.000 2.900 124 T HA 0.698 5.045 4.350 -0.005 0.000 0.295 124 T C -1.074 173.633 174.700 0.013 0.000 1.044 124 T CA -0.629 61.477 62.100 0.010 0.000 0.995 124 T CB 1.328 70.206 68.868 0.017 0.000 1.072 124 T HN 1.599 nan 8.240 nan 0.000 0.473 125 L N 1.329 122.561 121.223 0.015 0.000 2.641 125 L HA 0.677 5.014 4.340 -0.005 0.000 0.261 125 L C -2.209 174.675 176.870 0.022 0.000 0.926 125 L CA -0.310 54.541 54.840 0.018 0.000 0.917 125 L CB 2.231 44.293 42.059 0.004 0.000 1.361 125 L HN 0.751 nan 8.230 nan 0.000 0.417 126 D N 2.755 123.172 120.400 0.029 0.000 2.217 126 D HA 0.568 5.205 4.640 -0.005 0.000 0.243 126 D C 1.032 177.335 176.300 0.006 0.000 1.054 126 D CA 0.493 54.508 54.000 0.025 0.000 0.838 126 D CB 2.256 43.079 40.800 0.039 0.000 1.162 126 D HN 0.750 nan 8.370 nan 0.000 0.472 127 G N 1.822 110.623 108.800 0.000 0.000 2.462 127 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.220 127 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.220 127 G C 1.443 176.304 174.900 -0.064 0.000 1.121 127 G CA 0.785 45.883 45.100 -0.004 0.000 0.758 127 G HN 0.573 nan 8.290 nan 0.000 0.559 128 G N 0.005 108.702 108.800 -0.173 0.000 2.509 128 G HA2 -0.085 3.873 3.960 -0.005 0.000 0.218 128 G HA3 -0.085 3.873 3.960 -0.005 0.000 0.218 128 G C 1.245 175.975 174.900 -0.284 0.000 1.124 128 G CA 0.847 45.670 45.100 -0.461 0.000 0.776 128 G HN 0.342 nan 8.290 nan 0.000 0.547 129 D N -0.175 120.182 120.400 -0.072 0.000 2.340 129 D HA 0.101 4.739 4.640 -0.005 0.000 0.220 129 D C 0.297 176.630 176.300 0.054 0.000 1.039 129 D CA 0.186 54.199 54.000 0.022 0.000 0.866 129 D CB 0.847 41.686 40.800 0.064 0.000 0.913 129 D HN 0.066 nan 8.370 nan 0.000 0.523 130 V N 2.077 122.026 119.914 0.058 0.000 2.370 130 V HA 0.250 4.367 4.120 -0.005 0.000 0.283 130 V C -0.247 175.950 176.094 0.171 0.000 1.023 130 V CA -0.878 61.514 62.300 0.153 0.000 0.857 130 V CB 2.063 33.993 31.823 0.178 0.000 0.985 130 V HN -0.085 nan 8.190 nan 0.000 0.443 131 L N 6.372 127.728 121.223 0.222 0.000 2.294 131 L HA 0.602 4.940 4.340 -0.005 0.000 0.283 131 L C -0.992 176.003 176.870 0.208 0.000 1.015 131 L CA -0.179 54.774 54.840 0.189 0.000 0.831 131 L CB 1.005 43.161 42.059 0.162 0.000 1.217 131 L HN 0.539 nan 8.230 nan 0.000 0.420 132 F N 3.667 123.586 119.950 -0.052 0.000 2.385 132 F HA 0.392 4.916 4.527 -0.004 0.000 0.360 132 F C 1.236 176.926 175.800 -0.183 0.000 1.122 132 F CA -0.303 57.492 58.000 -0.343 0.000 1.090 132 F CB 1.391 40.127 39.000 -0.440 0.000 1.150 132 F HN 0.693 nan 8.300 nan 0.000 0.472 133 T N 1.273 115.369 114.554 -0.762 0.000 3.081 133 T HA 0.315 4.663 4.350 -0.005 0.000 0.250 133 T C 1.454 175.374 174.700 -1.301 0.000 1.100 133 T CA 0.568 62.210 62.100 -0.764 0.000 1.038 133 T CB -0.190 68.394 68.868 -0.473 0.000 0.962 133 T HN 1.325 nan 8.240 nan 0.000 0.516 134 G N 1.627 109.293 108.800 -1.890 0.000 2.258 134 G HA2 -0.265 3.693 3.960 -0.005 0.000 0.233 134 G HA3 -0.265 3.693 3.960 -0.005 0.000 0.233 134 G C 1.155 175.687 174.900 -0.613 0.000 1.006 134 G CA 0.245 44.555 45.100 -1.317 0.000 0.620 134 G HN 0.543 nan 8.290 nan 0.000 0.511 135 R N 0.644 120.830 120.500 -0.524 0.000 2.257 135 R HA 0.357 4.694 4.340 -0.005 0.000 0.195 135 R C 0.927 177.227 176.300 0.000 0.000 0.921 135 R CA 1.102 57.095 56.100 -0.177 0.000 1.069 135 R CB 0.431 30.594 30.300 -0.229 0.000 1.115 135 R HN 0.693 nan 8.270 nan 0.000 0.571 136 E N -0.576 119.529 120.200 -0.157 0.000 2.447 136 E HA 0.249 4.596 4.350 -0.005 0.000 0.279 136 E C -1.382 175.027 176.600 -0.318 0.000 1.053 136 E CA -0.826 55.529 56.400 -0.076 0.000 0.840 136 E CB 1.004 30.613 29.700 -0.153 0.000 1.409 136 E HN -0.196 nan 8.360 nan 0.000 0.461 137 F N 0.317 120.182 119.950 -0.141 0.000 2.469 137 F HA 0.550 5.075 4.527 -0.004 0.000 0.332 137 F C -0.667 174.910 175.800 -0.373 0.000 1.103 137 F CA -0.660 57.270 58.000 -0.118 0.000 0.979 137 F CB 1.462 40.482 39.000 0.033 0.000 1.137 137 F HN 0.304 nan 8.300 nan 0.000 0.463 138 F N 2.282 122.381 119.950 0.248 0.000 2.467 138 F HA 0.645 5.170 4.527 -0.004 0.000 0.336 138 F C -0.654 175.236 175.800 0.151 0.000 1.123 138 F CA -1.103 56.985 58.000 0.147 0.000 0.964 138 F CB 1.811 40.843 39.000 0.053 0.000 1.136 138 F HN -0.013 nan 8.300 nan 0.000 0.447 139 V N 2.716 122.806 119.914 0.293 0.000 2.409 139 V HA 0.578 4.695 4.120 -0.005 0.000 0.291 139 V C 0.295 176.485 176.094 0.160 0.000 1.020 139 V CA -0.923 61.492 62.300 0.191 0.000 0.848 139 V CB 1.520 33.422 31.823 0.133 0.000 0.990 139 V HN 0.886 nan 8.190 nan 0.000 0.430 140 G N 4.449 113.327 108.800 0.129 0.000 2.390 140 G HA2 0.546 4.503 3.960 -0.005 0.000 0.270 140 G HA3 0.546 4.503 3.960 -0.005 0.000 0.270 140 G C -0.589 174.371 174.900 0.101 0.000 1.211 140 G CA -0.473 44.697 45.100 0.117 0.000 0.842 140 G HN 0.634 nan 8.290 nan 0.000 0.519 141 L N 2.882 124.163 121.223 0.097 0.000 2.255 141 L HA 0.432 4.770 4.340 -0.005 0.000 0.289 141 L C 0.665 177.581 176.870 0.076 0.000 1.046 141 L CA -0.372 54.514 54.840 0.077 0.000 0.816 141 L CB 0.901 43.001 42.059 0.069 0.000 1.197 141 L HN 0.746 nan 8.230 nan 0.000 0.427 142 S N 2.058 117.799 115.700 0.069 0.000 3.132 142 S HA 0.482 4.949 4.470 -0.005 0.000 0.322 142 S C 0.491 175.122 174.600 0.051 0.000 1.124 142 S CA -0.901 57.338 58.200 0.065 0.000 0.906 142 S CB 1.298 64.546 63.200 0.080 0.000 1.349 142 S HN 0.328 nan 8.310 nan 0.000 0.686 143 K N 0.373 120.800 120.400 0.046 0.000 2.418 143 K HA 0.243 4.560 4.320 -0.005 0.000 0.195 143 K C 1.343 177.966 176.600 0.038 0.000 1.035 143 K CA 0.366 56.675 56.287 0.036 0.000 1.003 143 K CB -0.102 32.416 32.500 0.029 0.000 0.793 143 K HN 0.358 nan 8.250 nan 0.000 0.494 144 R N -0.060 120.469 120.500 0.048 0.000 2.279 144 R HA 0.137 4.474 4.340 -0.005 0.000 0.195 144 R C 0.258 176.585 176.300 0.045 0.000 0.905 144 R CA 0.416 56.545 56.100 0.049 0.000 1.044 144 R CB 0.555 30.893 30.300 0.064 0.000 1.056 144 R HN -0.053 nan 8.270 nan 0.000 0.535 145 T N 2.524 117.107 114.554 0.049 0.000 2.841 145 T HA 0.323 4.671 4.350 -0.005 0.000 0.285 145 T C -0.453 174.272 174.700 0.041 0.000 0.991 145 T CA -0.894 61.233 62.100 0.044 0.000 0.966 145 T CB 1.803 70.702 68.868 0.052 0.000 0.962 145 T HN 0.180 nan 8.240 nan 0.000 0.438 146 N N 1.514 120.233 118.700 0.031 0.000 2.525 146 N HA 0.322 5.059 4.740 -0.005 0.000 0.288 146 N C 1.034 176.561 175.510 0.027 0.000 1.242 146 N CA -0.947 52.121 53.050 0.029 0.000 0.905 146 N CB 0.630 39.130 38.487 0.022 0.000 1.258 146 N HN 0.319 nan 8.380 nan 0.000 0.551 147 Q N 0.082 119.898 119.800 0.027 0.000 2.077 147 Q HA -0.174 4.163 4.340 -0.005 0.000 0.206 147 Q C 1.833 177.842 176.000 0.015 0.000 0.989 147 Q CA 2.011 57.829 55.803 0.025 0.000 0.853 147 Q CB -0.227 28.526 28.738 0.025 0.000 0.907 147 Q HN 0.663 nan 8.270 nan 0.000 0.418 148 R N -0.577 119.929 120.500 0.009 0.000 2.105 148 R HA -0.049 4.288 4.340 -0.005 0.000 0.239 148 R C 2.145 178.440 176.300 -0.008 0.000 1.135 148 R CA 1.864 57.964 56.100 -0.000 0.000 0.967 148 R CB -1.114 29.185 30.300 -0.002 0.000 0.861 148 R HN 0.445 nan 8.270 nan 0.000 0.442 149 G N -0.614 108.184 108.800 -0.003 0.000 2.418 149 G HA2 -0.236 3.722 3.960 -0.005 0.000 0.217 149 G HA3 -0.236 3.722 3.960 -0.005 0.000 0.217 149 G C 1.537 176.427 174.900 -0.017 0.000 1.158 149 G CA 0.772 45.865 45.100 -0.011 0.000 0.771 149 G HN 0.478 nan 8.290 nan 0.000 0.545 150 A N 0.820 123.640 122.820 0.001 0.000 1.933 150 A HA -0.016 4.301 4.320 -0.005 0.000 0.218 150 A C 2.149 179.724 177.584 -0.015 0.000 1.175 150 A CA 1.942 53.981 52.037 0.003 0.000 0.628 150 A CB -0.382 18.638 19.000 0.033 0.000 0.814 150 A HN 0.460 nan 8.150 nan 0.000 0.444 151 E N -0.321 119.872 120.200 -0.012 0.000 2.077 151 E HA -0.145 4.202 4.350 -0.005 0.000 0.193 151 E C 1.830 178.401 176.600 -0.049 0.000 0.989 151 E CA 1.252 57.640 56.400 -0.020 0.000 0.800 151 E CB -0.271 29.422 29.700 -0.012 0.000 0.746 151 E HN 0.706 nan 8.360 nan 0.000 0.452 152 I N 1.160 121.693 120.570 -0.062 0.000 2.394 152 I HA -0.222 3.945 4.170 -0.005 0.000 0.251 152 I C 2.418 178.440 176.117 -0.157 0.000 1.136 152 I CA 0.411 61.653 61.300 -0.097 0.000 1.425 152 I CB -0.179 37.768 38.000 -0.088 0.000 1.079 152 I HN 0.232 nan 8.210 nan 0.000 0.425 153 L N 1.407 122.542 121.223 -0.146 0.000 2.017 153 L HA -0.177 4.161 4.340 -0.005 0.000 0.208 153 L C 2.711 179.453 176.870 -0.213 0.000 1.073 153 L CA 2.424 57.137 54.840 -0.212 0.000 0.745 153 L CB -1.032 40.932 42.059 -0.157 0.000 0.894 153 L HN 0.225 nan 8.230 nan 0.000 0.432 154 A N -0.330 122.422 122.820 -0.112 0.000 1.940 154 A HA -0.303 4.014 4.320 -0.005 0.000 0.219 154 A C 1.995 179.549 177.584 -0.051 0.000 1.176 154 A CA 1.977 53.988 52.037 -0.042 0.000 0.631 154 A CB -0.779 18.221 19.000 0.001 0.000 0.814 154 A HN 0.613 nan 8.150 nan 0.000 0.446 155 D N -1.502 118.841 120.400 -0.095 0.000 2.224 155 D HA -0.072 4.565 4.640 -0.005 0.000 0.205 155 D C 1.814 178.016 176.300 -0.164 0.000 0.965 155 D CA 1.689 55.632 54.000 -0.096 0.000 0.852 155 D CB 0.019 40.765 40.800 -0.089 0.000 0.947 155 D HN 0.351 nan 8.370 nan 0.000 0.494 156 T N -1.031 113.332 114.554 -0.319 0.000 2.896 156 T HA 0.028 4.375 4.350 -0.005 0.000 0.263 156 T C 0.385 174.724 174.700 -0.602 0.000 1.050 156 T CA 0.613 62.378 62.100 -0.557 0.000 1.140 156 T CB -0.116 68.210 68.868 -0.903 0.000 0.877 156 T HN 0.116 nan 8.240 nan 0.000 0.457 157 F N 1.544 121.444 119.950 -0.084 0.000 2.438 157 F HA 0.416 4.940 4.527 -0.004 0.000 0.315 157 F C 1.177 177.054 175.800 0.129 0.000 1.258 157 F CA -0.904 57.108 58.000 0.019 0.000 1.180 157 F CB 0.478 39.413 39.000 -0.108 0.000 1.412 157 F HN -0.143 nan 8.300 nan 0.000 0.544 158 K N -0.190 120.331 120.400 0.202 0.000 2.281 158 K HA -0.143 4.174 4.320 -0.005 0.000 0.203 158 K C 0.417 177.120 176.600 0.172 0.000 1.046 158 K CA 1.112 57.489 56.287 0.149 0.000 0.938 158 K CB -0.008 32.537 32.500 0.076 0.000 0.737 158 K HN 0.382 nan 8.250 nan 0.000 0.458 159 D N -0.783 119.759 120.400 0.236 0.000 2.328 159 D HA 0.024 4.662 4.640 -0.005 0.000 0.226 159 D C -0.680 175.561 176.300 -0.098 0.000 1.066 159 D CA 0.574 54.610 54.000 0.059 0.000 0.861 159 D CB 0.075 40.876 40.800 0.001 0.000 0.912 159 D HN 0.093 nan 8.370 nan 0.000 0.521 160 Y N -0.104 120.322 120.300 0.210 0.000 2.477 160 Y HA 0.574 5.121 4.550 -0.005 0.000 0.347 160 Y C 0.168 176.198 175.900 0.216 0.000 0.981 160 Y CA -1.772 56.477 58.100 0.250 0.000 1.033 160 Y CB 1.443 40.183 38.460 0.466 0.000 1.245 160 Y HN -0.216 nan 8.280 nan 0.000 0.455 161 A N 1.968 124.953 122.820 0.275 0.000 2.407 161 A HA 0.643 4.960 4.320 -0.005 0.000 0.248 161 A C -0.869 176.838 177.584 0.205 0.000 1.082 161 A CA -0.307 51.834 52.037 0.173 0.000 0.785 161 A CB 0.209 19.261 19.000 0.086 0.000 1.020 161 A HN 0.521 nan 8.150 nan 0.000 0.489 162 V N 1.916 121.915 119.914 0.141 0.000 2.577 162 V HA 0.559 4.677 4.120 -0.005 0.000 0.303 162 V C -0.199 175.949 176.094 0.090 0.000 1.042 162 V CA -0.375 62.000 62.300 0.126 0.000 0.872 162 V CB 1.863 33.748 31.823 0.104 0.000 0.998 162 V HN 0.923 nan 8.190 nan 0.000 0.423 163 S N 2.178 117.933 115.700 0.093 0.000 2.536 163 S HA 0.729 5.196 4.470 -0.005 0.000 0.287 163 S C -0.058 174.687 174.600 0.242 0.000 1.101 163 S CA -0.735 57.571 58.200 0.177 0.000 0.950 163 S CB 2.171 65.532 63.200 0.267 0.000 1.056 163 S HN 0.947 nan 8.310 nan 0.000 0.481 164 T N -0.915 113.754 114.554 0.192 0.000 2.934 164 T HA 0.806 5.153 4.350 -0.005 0.000 0.283 164 T C -0.461 174.341 174.700 0.170 0.000 1.005 164 T CA -0.809 61.395 62.100 0.172 0.000 1.041 164 T CB 1.469 70.406 68.868 0.115 0.000 1.042 164 T HN 0.534 nan 8.240 nan 0.000 0.505 165 V N 2.314 122.317 119.914 0.149 0.000 2.851 165 V HA 0.548 4.666 4.120 -0.005 0.000 0.307 165 V C -2.942 173.218 176.094 0.111 0.000 1.129 165 V CA -2.346 60.026 62.300 0.119 0.000 0.932 165 V CB 2.409 34.296 31.823 0.108 0.000 1.024 165 V HN 0.845 nan 8.190 nan 0.000 0.426 166 P HA 0.242 nan 4.420 nan 0.000 0.271 166 P C -1.081 176.285 177.300 0.111 0.000 1.220 166 P CA 0.104 63.253 63.100 0.083 0.000 0.768 166 P CB 0.789 32.521 31.700 0.054 0.000 0.848 167 V N 5.087 125.073 119.914 0.119 0.000 2.284 167 V HA 0.093 4.210 4.120 -0.005 0.000 0.274 167 V C 0.895 177.048 176.094 0.099 0.000 1.023 167 V CA 0.016 62.415 62.300 0.165 0.000 0.808 167 V CB 1.327 33.262 31.823 0.187 0.000 1.035 167 V HN 0.385 nan 8.190 nan 0.000 0.445 168 V N 2.824 122.773 119.914 0.058 0.000 3.431 168 V HA 0.101 4.218 4.120 -0.005 0.000 0.253 168 V C 1.333 177.433 176.094 0.009 0.000 1.184 168 V CA 1.364 63.679 62.300 0.025 0.000 1.104 168 V CB 0.604 32.429 31.823 0.003 0.000 0.799 168 V HN 0.849 nan 8.190 nan 0.000 0.462 169 D N 0.343 120.740 120.400 -0.005 0.000 2.423 169 D HA 0.337 4.974 4.640 -0.005 0.000 0.208 169 D C 0.731 177.035 176.300 0.007 0.000 1.068 169 D CA 0.876 54.863 54.000 -0.021 0.000 0.860 169 D CB 1.184 41.939 40.800 -0.075 0.000 0.992 169 D HN 0.506 nan 8.370 nan 0.000 0.504 170 A N 0.455 123.314 122.820 0.064 0.000 2.344 170 A HA 0.422 4.740 4.320 -0.005 0.000 0.307 170 A C 0.720 178.313 177.584 0.016 0.000 1.151 170 A CA -0.532 51.547 52.037 0.069 0.000 0.842 170 A CB 1.339 20.473 19.000 0.223 0.000 1.350 170 A HN 0.000 nan 8.150 nan 0.000 0.459 171 L N 0.095 121.257 121.223 -0.102 0.000 1.994 171 L HA 0.065 4.402 4.340 -0.005 0.000 0.208 171 L C 0.769 177.594 176.870 -0.075 0.000 1.071 171 L CA 2.693 57.447 54.840 -0.144 0.000 0.745 171 L CB -0.681 41.206 42.059 -0.287 0.000 0.892 171 L HN 0.913 nan 8.230 nan 0.000 0.431 172 H N -4.884 114.193 119.070 0.013 0.000 2.949 172 H HA 0.370 4.923 4.556 -0.005 0.000 0.356 172 H C 0.551 175.817 175.328 -0.104 0.000 1.212 172 H CA -0.596 55.440 56.048 -0.020 0.000 1.136 172 H CB 0.118 29.854 29.762 -0.043 0.000 1.869 172 H HN -0.084 nan 8.280 nan 0.000 0.556 173 L N 0.574 121.827 121.223 0.050 0.000 2.043 173 L HA -0.057 4.280 4.340 -0.005 0.000 0.212 173 L C 1.325 177.855 176.870 -0.567 0.000 1.075 173 L CA 1.875 56.542 54.840 -0.289 0.000 0.752 173 L CB -0.716 41.273 42.059 -0.116 0.000 0.891 173 L HN 0.723 nan 8.230 nan 0.000 0.432 174 K N -0.857 119.457 120.400 -0.143 0.000 2.569 174 K HA 0.059 4.377 4.320 -0.005 0.000 0.193 174 K C 1.682 178.295 176.600 0.022 0.000 1.026 174 K CA 0.503 56.713 56.287 -0.128 0.000 1.093 174 K CB -0.044 32.388 32.500 -0.115 0.000 0.849 174 K HN 0.306 nan 8.250 nan 0.000 0.509 175 S N 0.576 116.293 115.700 0.029 0.000 2.522 175 S HA -0.048 4.419 4.470 -0.005 0.000 0.227 175 S C 0.825 175.461 174.600 0.061 0.000 0.986 175 S CA 0.590 58.786 58.200 -0.007 0.000 0.929 175 S CB -0.006 63.106 63.200 -0.146 0.000 0.769 175 S HN 0.502 nan 8.310 nan 0.000 0.529 176 F N -0.403 119.570 119.950 0.038 0.000 2.880 176 F HA 0.561 5.085 4.527 -0.005 0.000 0.328 176 F C 0.015 175.819 175.800 0.007 0.000 1.146 176 F CA -1.647 56.355 58.000 0.002 0.000 1.135 176 F CB -0.502 38.486 39.000 -0.020 0.000 1.151 176 F HN 0.220 nan 8.300 nan 0.000 0.523 177 C N 0.052 119.267 119.300 -0.142 0.000 3.306 177 C HA 0.922 5.379 4.460 -0.005 0.000 0.335 177 C C -0.632 174.328 174.990 -0.051 0.000 1.382 177 C CA -0.369 58.615 59.018 -0.057 0.000 1.254 177 C CB 1.387 29.079 27.740 -0.080 0.000 1.555 177 C HN 1.075 nan 8.230 nan 0.000 0.463 178 S N 1.118 116.819 115.700 0.002 0.000 2.688 178 S HA 0.571 5.038 4.470 -0.005 0.000 0.269 178 S C -1.359 173.278 174.600 0.062 0.000 1.060 178 S CA -0.732 57.491 58.200 0.038 0.000 0.844 178 S CB 0.666 63.905 63.200 0.065 0.000 1.095 178 S HN 1.109 nan 8.310 nan 0.000 0.466 179 M N 1.774 121.439 119.600 0.108 0.000 2.185 179 M HA 0.545 5.023 4.480 -0.005 0.000 0.357 179 M C 1.028 177.417 176.300 0.149 0.000 1.260 179 M CA -0.175 55.203 55.300 0.130 0.000 1.124 179 M CB 0.553 33.327 32.600 0.290 0.000 1.600 179 M HN 1.099 nan 8.290 nan 0.000 0.467 180 A N 2.163 125.020 122.820 0.060 0.000 2.431 180 A HA 0.623 4.941 4.320 -0.005 0.000 0.239 180 A C 0.795 178.309 177.584 -0.116 0.000 1.230 180 A CA 0.505 52.572 52.037 0.050 0.000 0.928 180 A CB 0.323 19.362 19.000 0.065 0.000 1.006 180 A HN 0.872 nan 8.150 nan 0.000 0.520 181 G N -1.638 106.963 108.800 -0.333 0.000 2.506 181 G HA2 0.438 4.395 3.960 -0.005 0.000 0.292 181 G HA3 0.438 4.395 3.960 -0.005 0.000 0.292 181 G C -2.665 172.024 174.900 -0.353 0.000 1.425 181 G CA -0.361 44.372 45.100 -0.612 0.000 0.788 181 G HN -0.188 nan 8.290 nan 0.000 0.490 182 P HA -0.127 nan 4.420 nan 0.000 0.218 182 P C 0.835 178.049 177.300 -0.143 0.000 1.152 182 P CA 1.812 64.929 63.100 0.028 0.000 0.857 182 P CB 0.292 32.056 31.700 0.107 0.000 0.787 183 N N -2.486 116.179 118.700 -0.058 0.000 2.387 183 N HA 0.159 4.896 4.740 -0.005 0.000 0.259 183 N C -1.297 174.264 175.510 0.085 0.000 1.369 183 N CA -0.217 52.866 53.050 0.055 0.000 0.867 183 N CB -0.062 38.462 38.487 0.062 0.000 1.341 183 N HN -0.143 nan 8.380 nan 0.000 0.495 184 L N 1.221 122.445 121.223 0.001 0.000 2.349 184 L HA 0.639 4.977 4.340 -0.005 0.000 0.278 184 L C -1.213 175.646 176.870 -0.017 0.000 0.996 184 L CA -0.586 54.251 54.840 -0.005 0.000 0.825 184 L CB 1.200 43.234 42.059 -0.042 0.000 1.243 184 L HN 0.048 nan 8.230 nan 0.000 0.412 185 I N 5.112 125.673 120.570 -0.014 0.000 2.339 185 I HA 0.527 4.695 4.170 -0.005 0.000 0.290 185 I C 0.324 176.438 176.117 -0.004 0.000 0.994 185 I CA -0.610 60.668 61.300 -0.037 0.000 1.191 185 I CB 1.689 39.628 38.000 -0.102 0.000 1.343 185 I HN 0.765 nan 8.210 nan 0.000 0.458 186 A N 7.236 130.077 122.820 0.034 0.000 2.366 186 A HA 0.669 4.986 4.320 -0.005 0.000 0.272 186 A C -0.686 176.925 177.584 0.045 0.000 1.135 186 A CA -0.094 51.982 52.037 0.065 0.000 0.804 186 A CB 0.542 19.647 19.000 0.174 0.000 1.064 186 A HN 0.624 nan 8.150 nan 0.000 0.499 187 I N 1.294 121.881 120.570 0.027 0.000 2.722 187 I HA 0.630 4.798 4.170 -0.005 0.000 0.295 187 I C 0.529 176.668 176.117 0.037 0.000 1.161 187 I CA -0.030 61.304 61.300 0.057 0.000 1.032 187 I CB 2.006 40.028 38.000 0.036 0.000 1.244 187 I HN 0.756 nan 8.210 nan 0.000 0.421 188 G N 3.071 111.922 108.800 0.086 0.000 2.594 188 G HA2 0.335 4.292 3.960 -0.005 0.000 0.243 188 G HA3 0.335 4.292 3.960 -0.005 0.000 0.243 188 G C 0.633 175.516 174.900 -0.028 0.000 1.229 188 G CA 0.238 45.352 45.100 0.023 0.000 0.843 188 G HN 0.897 nan 8.290 nan 0.000 0.578 189 S N -0.624 115.047 115.700 -0.049 0.000 2.593 189 S HA 0.070 4.537 4.470 -0.005 0.000 0.217 189 S C 1.431 175.990 174.600 -0.068 0.000 0.966 189 S CA 0.405 58.570 58.200 -0.058 0.000 0.914 189 S CB -0.396 62.771 63.200 -0.056 0.000 0.776 189 S HN 1.027 nan 8.310 nan 0.000 0.523 190 S N 1.263 116.913 115.700 -0.084 0.000 2.576 190 S HA 0.197 4.664 4.470 -0.005 0.000 0.272 190 S C 0.844 175.371 174.600 -0.122 0.000 1.352 190 S CA -0.458 57.681 58.200 -0.102 0.000 1.021 190 S CB 0.530 63.654 63.200 -0.126 0.000 0.887 190 S HN 0.470 nan 8.310 nan 0.000 0.542 191 E N 1.165 121.300 120.200 -0.108 0.000 2.085 191 E HA -0.145 4.203 4.350 -0.005 0.000 0.194 191 E C 2.165 178.678 176.600 -0.146 0.000 0.994 191 E CA 1.321 57.659 56.400 -0.104 0.000 0.801 191 E CB -0.297 29.355 29.700 -0.081 0.000 0.743 191 E HN 0.733 nan 8.360 nan 0.000 0.453 192 S N 0.396 115.980 115.700 -0.193 0.000 2.356 192 S HA -0.176 4.291 4.470 -0.005 0.000 0.223 192 S C 2.103 176.446 174.600 -0.429 0.000 1.032 192 S CA 1.225 59.260 58.200 -0.274 0.000 1.005 192 S CB -0.151 62.869 63.200 -0.300 0.000 0.867 192 S HN 0.335 nan 8.310 nan 0.000 0.449 193 A N 1.272 123.783 122.820 -0.515 0.000 1.877 193 A HA -0.089 4.229 4.320 -0.005 0.000 0.216 193 A C 2.255 179.714 177.584 -0.209 0.000 1.186 193 A CA 1.479 53.171 52.037 -0.575 0.000 0.620 193 A CB -0.772 18.038 19.000 -0.317 0.000 0.822 193 A HN 0.590 nan 8.150 nan 0.000 0.443 194 Q N -0.324 119.388 119.800 -0.147 0.000 2.124 194 Q HA -0.188 4.150 4.340 -0.005 0.000 0.202 194 Q C 2.052 178.004 176.000 -0.079 0.000 0.977 194 Q CA 1.805 57.556 55.803 -0.086 0.000 0.850 194 Q CB -0.352 28.341 28.738 -0.075 0.000 0.901 194 Q HN 0.808 nan 8.270 nan 0.000 0.429 195 K N 0.372 120.712 120.400 -0.101 0.000 2.097 195 K HA -0.070 4.248 4.320 -0.005 0.000 0.205 195 K C 2.002 178.567 176.600 -0.059 0.000 1.050 195 K CA 1.045 57.287 56.287 -0.076 0.000 0.938 195 K CB -0.014 32.437 32.500 -0.082 0.000 0.718 195 K HN 0.118 nan 8.250 nan 0.000 0.442 196 A N 1.258 124.038 122.820 -0.067 0.000 1.898 196 A HA -0.137 4.180 4.320 -0.005 0.000 0.216 196 A C 2.016 179.590 177.584 -0.017 0.000 1.181 196 A CA 1.206 53.246 52.037 0.006 0.000 0.620 196 A CB -0.561 18.517 19.000 0.131 0.000 0.819 196 A HN 0.383 nan 8.150 nan 0.000 0.442 197 L N -0.373 120.835 121.223 -0.025 0.000 2.083 197 L HA -0.124 4.213 4.340 -0.005 0.000 0.209 197 L C 2.110 178.922 176.870 -0.097 0.000 1.083 197 L CA 1.965 56.756 54.840 -0.083 0.000 0.752 197 L CB -0.430 41.599 42.059 -0.050 0.000 0.899 197 L HN 0.159 nan 8.230 nan 0.000 0.433 198 K N -0.103 120.261 120.400 -0.060 0.000 2.057 198 K HA -0.112 4.205 4.320 -0.005 0.000 0.207 198 K C 2.186 178.764 176.600 -0.038 0.000 1.049 198 K CA 1.903 58.165 56.287 -0.043 0.000 0.931 198 K CB -0.550 31.931 32.500 -0.033 0.000 0.714 198 K HN 0.422 nan 8.250 nan 0.000 0.440 199 I N 0.771 121.318 120.570 -0.038 0.000 2.179 199 I HA -0.284 3.883 4.170 -0.005 0.000 0.242 199 I C 2.468 178.566 176.117 -0.033 0.000 1.088 199 I CA 1.209 62.500 61.300 -0.015 0.000 1.357 199 I CB -0.259 37.741 38.000 0.001 0.000 1.051 199 I HN 0.082 nan 8.210 nan 0.000 0.409 200 M N -0.237 119.270 119.600 -0.155 0.000 2.080 200 M HA -0.264 4.214 4.480 -0.005 0.000 0.260 200 M C 2.383 178.572 176.300 -0.186 0.000 1.068 200 M CA 1.806 56.867 55.300 -0.399 0.000 1.109 200 M CB -0.441 31.552 32.600 -1.012 0.000 1.342 200 M HN 0.115 nan 8.290 nan 0.000 0.405 201 Q N 0.366 120.096 119.800 -0.117 0.000 2.167 201 Q HA -0.177 4.161 4.340 -0.005 0.000 0.202 201 Q C 1.977 178.033 176.000 0.093 0.000 0.970 201 Q CA 1.557 57.389 55.803 0.047 0.000 0.855 201 Q CB -0.357 28.395 28.738 0.023 0.000 0.911 201 Q HN 0.411 nan 8.270 nan 0.000 0.438 202 Q N -0.582 119.252 119.800 0.058 0.000 2.167 202 Q HA -0.061 4.276 4.340 -0.005 0.000 0.202 202 Q C 1.708 177.770 176.000 0.104 0.000 0.970 202 Q CA 1.344 57.187 55.803 0.065 0.000 0.855 202 Q CB 0.020 28.783 28.738 0.042 0.000 0.911 202 Q HN 0.539 nan 8.270 nan 0.000 0.438 203 M N -0.484 119.208 119.600 0.154 0.000 2.388 203 M HA 0.010 4.487 4.480 -0.005 0.000 0.265 203 M C 1.238 177.671 176.300 0.223 0.000 1.088 203 M CA 0.127 55.542 55.300 0.191 0.000 1.134 203 M CB 0.204 32.952 32.600 0.247 0.000 1.384 203 M HN -0.095 nan 8.290 nan 0.000 0.447 204 S N 1.193 117.073 115.700 0.300 0.000 2.601 204 S HA 0.049 4.516 4.470 -0.005 0.000 0.271 204 S C 0.508 175.220 174.600 0.186 0.000 1.305 204 S CA -0.698 57.684 58.200 0.302 0.000 1.022 204 S CB 0.715 64.238 63.200 0.538 0.000 0.940 204 S HN 0.448 nan 8.310 nan 0.000 0.525 205 D N 1.444 121.929 120.400 0.142 0.000 2.340 205 D HA 0.053 4.690 4.640 -0.005 0.000 0.217 205 D C 0.136 176.475 176.300 0.066 0.000 1.081 205 D CA 0.017 54.066 54.000 0.082 0.000 0.842 205 D CB -0.302 40.534 40.800 0.060 0.000 0.934 205 D HN 0.574 nan 8.370 nan 0.000 0.511 206 H N 0.586 119.623 119.070 -0.054 0.000 2.469 206 H HA 0.420 4.973 4.556 -0.004 0.000 0.342 206 H C -0.731 174.431 175.328 -0.277 0.000 1.115 206 H CA -0.891 55.024 56.048 -0.222 0.000 1.204 206 H CB 1.312 30.838 29.762 -0.393 0.000 1.492 206 H HN -0.186 nan 8.280 nan 0.000 0.499 207 R N 5.251 125.264 120.500 -0.812 0.000 2.210 207 R HA 0.168 4.505 4.340 -0.005 0.000 0.338 207 R C -1.128 174.803 176.300 -0.615 0.000 1.062 207 R CA -0.331 55.462 56.100 -0.510 0.000 0.902 207 R CB -0.050 30.052 30.300 -0.330 0.000 1.050 207 R HN 0.583 nan 8.270 nan 0.000 0.461 208 Y N 2.050 122.251 120.300 -0.165 0.000 2.335 208 Y HA 0.175 4.721 4.550 -0.005 0.000 0.323 208 Y C 0.596 176.448 175.900 -0.081 0.000 1.224 208 Y CA -0.317 57.736 58.100 -0.078 0.000 1.241 208 Y CB 1.059 39.520 38.460 0.001 0.000 1.235 208 Y HN 0.494 nan 8.280 nan 0.000 0.492 209 D N 1.886 122.345 120.400 0.099 0.000 2.283 209 D HA 0.255 4.892 4.640 -0.005 0.000 0.248 209 D C -0.650 175.671 176.300 0.035 0.000 1.072 209 D CA -0.470 53.547 54.000 0.030 0.000 0.929 209 D CB 1.508 42.309 40.800 0.003 0.000 1.182 209 D HN 0.539 nan 8.370 nan 0.000 0.433 210 K N -0.183 120.218 120.400 0.001 0.000 2.426 210 K HA 0.630 4.948 4.320 -0.005 0.000 0.251 210 K C -1.473 175.109 176.600 -0.031 0.000 0.941 210 K CA -1.017 55.262 56.287 -0.012 0.000 0.808 210 K CB 1.807 34.296 32.500 -0.018 0.000 1.265 210 K HN 0.153 nan 8.250 nan 0.000 0.432 211 L N 1.974 123.174 121.223 -0.037 0.000 2.345 211 L HA 0.365 4.702 4.340 -0.005 0.000 0.274 211 L C -1.225 175.593 176.870 -0.088 0.000 0.999 211 L CA 0.131 54.930 54.840 -0.068 0.000 0.849 211 L CB 1.740 43.761 42.059 -0.063 0.000 1.220 211 L HN 0.825 nan 8.230 nan 0.000 0.422 212 T N 4.599 119.094 114.554 -0.097 0.000 2.817 212 T HA 0.581 4.928 4.350 -0.005 0.000 0.293 212 T C -0.181 174.428 174.700 -0.152 0.000 0.964 212 T CA -0.264 61.777 62.100 -0.097 0.000 1.085 212 T CB 0.990 69.813 68.868 -0.075 0.000 0.921 212 T HN 0.502 nan 8.240 nan 0.000 0.502 213 V N 2.298 122.122 119.914 -0.151 0.000 2.680 213 V HA 0.487 4.604 4.120 -0.005 0.000 0.309 213 V C -2.308 173.715 176.094 -0.119 0.000 1.052 213 V CA -2.571 59.612 62.300 -0.195 0.000 0.908 213 V CB 1.695 33.362 31.823 -0.259 0.000 1.001 213 V HN 0.411 nan 8.190 nan 0.000 0.431 214 P HA -0.047 nan 4.420 nan 0.000 0.216 214 P C -0.031 177.238 177.300 -0.051 0.000 1.150 214 P CA 1.288 64.353 63.100 -0.058 0.000 0.837 214 P CB 0.109 31.789 31.700 -0.034 0.000 0.786 215 D N -0.285 120.064 120.400 -0.084 0.000 2.373 215 D HA 0.052 4.689 4.640 -0.005 0.000 0.227 215 D C 0.308 176.510 176.300 -0.164 0.000 1.091 215 D CA -0.242 53.675 54.000 -0.139 0.000 0.840 215 D CB 1.250 41.873 40.800 -0.295 0.000 1.060 215 D HN -0.072 nan 8.370 nan 0.000 0.502 216 D N 0.930 121.279 120.400 -0.087 0.000 2.116 216 D HA -0.178 4.460 4.640 -0.005 0.000 0.193 216 D C 2.199 178.484 176.300 -0.027 0.000 0.998 216 D CA 1.747 55.738 54.000 -0.016 0.000 0.836 216 D CB -0.033 40.783 40.800 0.027 0.000 0.951 216 D HN 0.479 nan 8.370 nan 0.000 0.449 217 T N -1.843 112.646 114.554 -0.108 0.000 2.962 217 T HA 0.005 4.352 4.350 -0.005 0.000 0.270 217 T C 1.839 176.439 174.700 -0.166 0.000 1.088 217 T CA 1.114 63.153 62.100 -0.103 0.000 1.127 217 T CB -0.244 68.582 68.868 -0.070 0.000 0.883 217 T HN 0.110 nan 8.240 nan 0.000 0.493 218 A N 0.849 123.466 122.820 -0.337 0.000 2.206 218 A HA 0.672 4.989 4.320 -0.005 0.000 0.211 218 A C 2.456 180.088 177.584 0.079 0.000 1.158 218 A CA 0.750 52.672 52.037 -0.193 0.000 0.761 218 A CB -0.778 18.030 19.000 -0.320 0.000 0.801 218 A HN 0.673 nan 8.150 nan 0.000 0.473 219 A N -0.090 122.759 122.820 0.049 0.000 2.206 219 A HA 0.023 4.341 4.320 -0.005 0.000 0.211 219 A C 1.055 178.715 177.584 0.126 0.000 1.158 219 A CA 0.175 52.286 52.037 0.122 0.000 0.761 219 A CB -0.318 18.732 19.000 0.084 0.000 0.801 219 A HN 0.467 nan 8.150 nan 0.000 0.473 220 N N 0.941 119.698 118.700 0.094 0.000 2.420 220 N HA 0.330 5.067 4.740 -0.005 0.000 0.249 220 N C -0.571 175.000 175.510 0.101 0.000 1.033 220 N CA 0.300 53.401 53.050 0.086 0.000 0.944 220 N CB 0.753 39.287 38.487 0.078 0.000 1.113 220 N HN 0.505 nan 8.380 nan 0.000 0.502 221 C N 2.406 121.761 119.300 0.091 0.000 3.285 221 C HA 0.687 5.144 4.460 -0.005 0.000 0.320 221 C C -0.275 174.767 174.990 0.086 0.000 1.411 221 C CA -1.091 57.966 59.018 0.065 0.000 1.429 221 C CB 0.430 28.154 27.740 -0.027 0.000 1.812 221 C HN 0.564 nan 8.230 nan 0.000 0.454 222 I N 1.574 122.186 120.570 0.070 0.000 2.382 222 I HA 0.340 4.508 4.170 -0.005 0.000 0.286 222 I C -1.146 175.024 176.117 0.087 0.000 1.002 222 I CA -0.255 61.085 61.300 0.067 0.000 1.135 222 I CB 1.243 39.248 38.000 0.009 0.000 1.288 222 I HN 0.764 nan 8.210 nan 0.000 0.448 223 Y N 7.884 128.187 120.300 0.006 0.000 2.342 223 Y HA 0.749 5.297 4.550 -0.004 0.000 0.334 223 Y C -1.399 174.459 175.900 -0.070 0.000 1.067 223 Y CA -0.623 57.488 58.100 0.018 0.000 1.128 223 Y CB 1.036 39.550 38.460 0.090 0.000 1.200 223 Y HN 0.403 nan 8.280 nan 0.000 0.464 224 L N 5.573 126.224 121.223 -0.953 0.000 2.393 224 L HA 0.412 4.749 4.340 -0.005 0.000 0.260 224 L C -1.056 175.261 176.870 -0.921 0.000 1.002 224 L CA -1.038 53.314 54.840 -0.814 0.000 0.818 224 L CB 2.231 44.050 42.059 -0.400 0.000 1.369 224 L HN 0.635 nan 8.230 nan 0.000 0.412 225 N N 3.084 121.414 118.700 -0.617 0.000 2.564 225 N HA 0.332 5.069 4.740 -0.005 0.000 0.248 225 N C -1.309 174.050 175.510 -0.253 0.000 0.986 225 N CA -0.434 52.389 53.050 -0.378 0.000 0.921 225 N CB 0.980 39.337 38.487 -0.216 0.000 1.136 225 N HN 0.365 nan 8.380 nan 0.000 0.509 226 I N 4.987 125.424 120.570 -0.221 0.000 2.331 226 I HA 0.292 4.459 4.170 -0.005 0.000 0.292 226 I C -1.294 174.743 176.117 -0.133 0.000 0.998 226 I CA -2.266 58.938 61.300 -0.160 0.000 1.267 226 I CB 1.086 39.000 38.000 -0.143 0.000 1.386 226 I HN 0.267 nan 8.210 nan 0.000 0.476 227 P HA -0.180 nan 4.420 nan 0.000 0.216 227 P C 1.341 178.595 177.300 -0.078 0.000 1.154 227 P CA 1.569 64.619 63.100 -0.083 0.000 0.865 227 P CB 0.261 31.923 31.700 -0.063 0.000 0.789 228 S N -2.930 112.726 115.700 -0.074 0.000 2.556 228 S HA 0.197 4.664 4.470 -0.005 0.000 0.216 228 S C 1.373 175.934 174.600 -0.066 0.000 0.970 228 S CA 0.141 58.303 58.200 -0.062 0.000 0.912 228 S CB -0.260 62.908 63.200 -0.053 0.000 0.790 228 S HN 0.135 nan 8.310 nan 0.000 0.504 229 K N 0.027 120.376 120.400 -0.085 0.000 2.511 229 K HA 0.429 4.746 4.320 -0.005 0.000 0.206 229 K C 1.084 177.620 176.600 -0.106 0.000 1.333 229 K CA 0.373 56.612 56.287 -0.080 0.000 0.957 229 K CB 1.070 33.525 32.500 -0.076 0.000 1.172 229 K HN 0.400 nan 8.250 nan 0.000 0.547 230 G N 1.458 110.162 108.800 -0.160 0.000 2.481 230 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.230 230 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.230 230 G C -0.927 173.795 174.900 -0.296 0.000 1.210 230 G CA -0.390 44.547 45.100 -0.272 0.000 0.936 230 G HN 0.396 nan 8.290 nan 0.000 0.583 231 H N -0.413 118.592 119.070 -0.108 0.000 2.929 231 H HA 0.462 5.016 4.556 -0.004 0.000 0.317 231 H C 0.312 175.557 175.328 -0.138 0.000 1.031 231 H CA 0.358 56.312 56.048 -0.158 0.000 1.466 231 H CB 1.053 30.541 29.762 -0.456 0.000 1.482 231 H HN 0.465 nan 8.280 nan 0.000 0.561 232 V N 4.646 124.545 119.914 -0.024 0.000 2.656 232 V HA 0.285 4.403 4.120 -0.005 0.000 0.307 232 V C -0.775 175.397 176.094 0.130 0.000 1.051 232 V CA -0.822 61.487 62.300 0.016 0.000 0.893 232 V CB 2.167 33.927 31.823 -0.104 0.000 0.999 232 V HN 0.452 nan 8.190 nan 0.000 0.426 233 L N 5.101 126.442 121.223 0.197 0.000 2.439 233 L HA 0.678 5.015 4.340 -0.005 0.000 0.270 233 L C -1.354 175.554 176.870 0.063 0.000 0.972 233 L CA -0.186 54.770 54.840 0.192 0.000 0.836 233 L CB 1.674 43.889 42.059 0.261 0.000 1.255 233 L HN 0.521 nan 8.230 nan 0.000 0.404 234 L N 5.702 126.920 121.223 -0.009 0.000 2.264 234 L HA 0.563 4.900 4.340 -0.005 0.000 0.289 234 L C -0.350 176.480 176.870 -0.067 0.000 1.044 234 L CA -0.017 54.771 54.840 -0.087 0.000 0.807 234 L CB 0.845 42.850 42.059 -0.090 0.000 1.192 234 L HN 0.809 nan 8.230 nan 0.000 0.425 235 H N 1.252 120.261 119.070 -0.102 0.000 2.949 235 H HA 0.731 5.285 4.556 -0.003 0.000 0.356 235 H C -0.612 174.730 175.328 0.023 0.000 1.212 235 H CA -1.301 54.664 56.048 -0.139 0.000 1.136 235 H CB 0.821 30.303 29.762 -0.467 0.000 1.869 235 H HN 0.211 nan 8.280 nan 0.000 0.556 236 R N 0.774 121.436 120.500 0.271 0.000 2.679 236 R HA 0.161 4.499 4.340 -0.005 0.000 0.268 236 R C 0.115 176.607 176.300 0.320 0.000 1.044 236 R CA 0.289 56.563 56.100 0.291 0.000 1.105 236 R CB 0.098 30.657 30.300 0.432 0.000 0.989 236 R HN 0.979 nan 8.270 nan 0.000 0.447 237 T N -0.688 113.979 114.554 0.189 0.000 2.856 237 T HA 0.110 4.457 4.350 -0.005 0.000 0.306 237 T C -1.688 173.122 174.700 0.184 0.000 1.062 237 T CA -1.331 60.856 62.100 0.145 0.000 1.083 237 T CB 0.714 69.623 68.868 0.069 0.000 0.984 237 T HN 0.243 nan 8.240 nan 0.000 0.542 238 P HA -0.014 nan 4.420 nan 0.000 0.220 238 P C 1.327 178.670 177.300 0.072 0.000 1.148 238 P CA 0.906 64.085 63.100 0.131 0.000 0.803 238 P CB 0.091 31.856 31.700 0.109 0.000 0.782 239 E N -0.298 119.927 120.200 0.041 0.000 2.107 239 E HA -0.158 4.189 4.350 -0.005 0.000 0.191 239 E C 1.842 178.403 176.600 -0.064 0.000 0.982 239 E CA 0.926 57.324 56.400 -0.004 0.000 0.809 239 E CB -0.211 29.485 29.700 -0.006 0.000 0.756 239 E HN 0.438 nan 8.360 nan 0.000 0.459 240 E N -0.340 119.807 120.200 -0.088 0.000 2.028 240 E HA -0.094 4.253 4.350 -0.005 0.000 0.190 240 E C -0.051 176.189 176.600 -0.600 0.000 0.984 240 E CA 0.856 57.059 56.400 -0.329 0.000 0.800 240 E CB 0.196 29.758 29.700 -0.230 0.000 0.758 240 E HN 0.234 nan 8.360 nan 0.000 0.448 241 Y N -0.249 120.100 120.300 0.081 0.000 2.544 241 Y HA 0.175 4.722 4.550 -0.006 0.000 0.347 241 Y C -1.959 173.986 175.900 0.075 0.000 1.089 241 Y CA -1.762 56.383 58.100 0.075 0.000 1.230 241 Y CB 1.339 39.853 38.460 0.091 0.000 1.101 241 Y HN 0.034 nan 8.280 nan 0.000 0.641 242 P HA -0.211 nan 4.420 nan 0.000 0.216 242 P C 0.618 177.974 177.300 0.093 0.000 1.150 242 P CA 1.761 64.925 63.100 0.106 0.000 0.837 242 P CB 0.584 32.322 31.700 0.062 0.000 0.786 243 E N -0.122 120.132 120.200 0.089 0.000 2.150 243 E HA -0.073 4.274 4.350 -0.005 0.000 0.193 243 E C 2.241 178.847 176.600 0.009 0.000 0.985 243 E CA 1.048 57.473 56.400 0.043 0.000 0.814 243 E CB -0.332 29.390 29.700 0.038 0.000 0.752 243 E HN 0.271 nan 8.360 nan 0.000 0.466 244 S N 0.686 116.414 115.700 0.047 0.000 2.395 244 S HA -0.017 4.450 4.470 -0.005 0.000 0.225 244 S C 2.130 176.709 174.600 -0.035 0.000 1.027 244 S CA 0.694 58.866 58.200 -0.047 0.000 0.965 244 S CB 0.002 63.206 63.200 0.007 0.000 0.812 244 S HN 0.352 nan 8.310 nan 0.000 0.482 245 A N 1.854 124.751 122.820 0.128 0.000 1.972 245 A HA -0.105 4.213 4.320 -0.005 0.000 0.219 245 A C 2.054 179.659 177.584 0.034 0.000 1.169 245 A CA 1.326 53.449 52.037 0.144 0.000 0.635 245 A CB -0.362 18.781 19.000 0.239 0.000 0.810 245 A HN 0.180 nan 8.150 nan 0.000 0.446 246 K N -0.050 120.358 120.400 0.014 0.000 2.097 246 K HA -0.050 4.267 4.320 -0.005 0.000 0.205 246 K C 1.921 178.484 176.600 -0.063 0.000 1.050 246 K CA 1.357 57.638 56.287 -0.009 0.000 0.938 246 K CB -0.572 31.925 32.500 -0.004 0.000 0.718 246 K HN 0.336 nan 8.250 nan 0.000 0.442 247 V N 0.226 120.052 119.914 -0.146 0.000 2.358 247 V HA -0.231 3.887 4.120 -0.005 0.000 0.246 247 V C 1.947 177.900 176.094 -0.235 0.000 1.047 247 V CA 1.499 63.663 62.300 -0.227 0.000 1.035 247 V CB -0.626 30.983 31.823 -0.357 0.000 0.658 247 V HN 0.248 nan 8.190 nan 0.000 0.452 248 Y N 0.183 120.379 120.300 -0.174 0.000 2.403 248 Y HA -0.133 4.416 4.550 -0.002 0.000 0.291 248 Y C 2.583 178.382 175.900 -0.169 0.000 1.143 248 Y CA 0.734 58.692 58.100 -0.236 0.000 1.257 248 Y CB -0.048 38.129 38.460 -0.472 0.000 0.984 248 Y HN 0.268 nan 8.280 nan 0.000 0.550 249 E N 0.445 120.654 120.200 0.015 0.000 2.331 249 E HA -0.171 4.177 4.350 -0.005 0.000 0.199 249 E C 1.706 178.318 176.600 0.020 0.000 1.008 249 E CA 0.755 57.172 56.400 0.029 0.000 0.843 249 E CB -0.091 29.624 29.700 0.025 0.000 0.761 249 E HN 0.452 nan 8.360 nan 0.000 0.507 250 K N 0.324 120.720 120.400 -0.007 0.000 2.283 250 K HA -0.000 4.317 4.320 -0.005 0.000 0.202 250 K C 1.066 177.666 176.600 -0.000 0.000 1.048 250 K CA 0.243 56.524 56.287 -0.011 0.000 0.948 250 K CB -0.088 32.389 32.500 -0.038 0.000 0.742 250 K HN 0.207 nan 8.250 nan 0.000 0.458 251 L N 2.362 123.581 121.223 -0.006 0.000 2.384 251 L HA 0.088 4.425 4.340 -0.005 0.000 0.258 251 L C 1.118 178.046 176.870 0.097 0.000 1.266 251 L CA -0.067 54.765 54.840 -0.012 0.000 1.162 251 L CB -0.104 41.823 42.059 -0.220 0.000 1.375 251 L HN -0.054 nan 8.230 nan 0.000 0.420 252 K N -0.099 120.357 120.400 0.093 0.000 2.283 252 K HA -0.090 4.227 4.320 -0.005 0.000 0.202 252 K C 0.665 177.350 176.600 0.142 0.000 1.048 252 K CA 0.775 57.124 56.287 0.104 0.000 0.948 252 K CB 0.172 32.714 32.500 0.070 0.000 0.742 252 K HN 0.473 nan 8.250 nan 0.000 0.458 253 D N -0.058 120.459 120.400 0.194 0.000 2.328 253 D HA 0.024 4.661 4.640 -0.005 0.000 0.221 253 D C -0.232 176.221 176.300 0.256 0.000 1.072 253 D CA 0.409 54.532 54.000 0.206 0.000 0.850 253 D CB 0.202 41.108 40.800 0.176 0.000 0.922 253 D HN 0.197 nan 8.370 nan 0.000 0.516 254 H N -0.019 119.132 119.070 0.134 0.000 2.533 254 H HA 0.339 4.893 4.556 -0.003 0.000 0.343 254 H C -0.114 175.291 175.328 0.128 0.000 1.160 254 H CA -0.500 55.650 56.048 0.170 0.000 1.218 254 H CB 1.766 31.620 29.762 0.153 0.000 1.566 254 H HN -0.156 nan 8.280 nan 0.000 0.522 255 M N 4.130 123.855 119.600 0.207 0.000 2.151 255 M HA 0.254 4.731 4.480 -0.005 0.000 0.349 255 M C -1.341 175.048 176.300 0.148 0.000 1.284 255 M CA -0.437 54.939 55.300 0.127 0.000 1.173 255 M CB -0.178 32.454 32.600 0.053 0.000 1.469 255 M HN 0.400 nan 8.290 nan 0.000 0.439 256 L N 6.624 127.946 121.223 0.166 0.000 2.319 256 L HA 0.410 4.748 4.340 -0.005 0.000 0.280 256 L C -0.558 176.367 176.870 0.090 0.000 1.099 256 L CA -0.135 54.824 54.840 0.198 0.000 0.828 256 L CB 0.538 42.768 42.059 0.285 0.000 1.150 256 L HN 0.658 nan 8.230 nan 0.000 0.442 257 I N 4.977 125.526 120.570 -0.034 0.000 2.439 257 I HA 0.326 4.493 4.170 -0.005 0.000 0.283 257 I C -2.406 173.488 176.117 -0.372 0.000 1.023 257 I CA -2.030 59.185 61.300 -0.141 0.000 1.100 257 I CB 2.032 39.970 38.000 -0.104 0.000 1.238 257 I HN 0.299 nan 8.210 nan 0.000 0.445 258 P HA 0.206 nan 4.420 nan 0.000 0.276 258 P C -0.913 176.281 177.300 -0.177 0.000 1.243 258 P CA -0.154 62.719 63.100 -0.378 0.000 0.768 258 P CB 1.001 32.618 31.700 -0.139 0.000 0.856 259 V N 3.395 123.233 119.914 -0.128 0.000 2.569 259 V HA 0.242 4.360 4.120 -0.005 0.000 0.301 259 V C 0.082 176.208 176.094 0.054 0.000 1.044 259 V CA -0.509 61.785 62.300 -0.010 0.000 0.874 259 V CB 1.999 33.840 31.823 0.031 0.000 1.002 259 V HN 0.405 nan 8.190 nan 0.000 0.424 260 S N 3.391 119.125 115.700 0.058 0.000 2.580 260 S HA 0.343 4.810 4.470 -0.005 0.000 0.274 260 S C 0.702 175.350 174.600 0.080 0.000 1.329 260 S CA -0.329 57.911 58.200 0.066 0.000 1.036 260 S CB 0.427 63.650 63.200 0.039 0.000 0.919 260 S HN 0.878 nan 8.310 nan 0.000 0.515 261 N N 0.214 118.965 118.700 0.085 0.000 2.297 261 N HA -0.023 4.714 4.740 -0.005 0.000 0.244 261 N C 0.890 176.452 175.510 0.088 0.000 1.412 261 N CA 0.367 53.464 53.050 0.079 0.000 0.837 261 N CB 0.101 38.645 38.487 0.096 0.000 1.336 261 N HN 0.550 nan 8.380 nan 0.000 0.508 262 S N 0.072 115.811 115.700 0.066 0.000 2.382 262 S HA -0.071 4.396 4.470 -0.005 0.000 0.228 262 S C 1.475 176.109 174.600 0.056 0.000 1.027 262 S CA 0.857 59.089 58.200 0.053 0.000 0.991 262 S CB -0.001 63.205 63.200 0.011 0.000 0.823 262 S HN 0.194 nan 8.310 nan 0.000 0.469 263 E N 1.792 122.021 120.200 0.048 0.000 2.047 263 E HA 0.076 4.423 4.350 -0.005 0.000 0.191 263 E C 2.188 178.840 176.600 0.087 0.000 0.987 263 E CA 0.853 57.285 56.400 0.053 0.000 0.799 263 E CB -0.553 29.164 29.700 0.028 0.000 0.752 263 E HN 0.544 nan 8.360 nan 0.000 0.449 264 L N 0.754 122.039 121.223 0.105 0.000 2.275 264 L HA -0.112 4.225 4.340 -0.005 0.000 0.215 264 L C 2.467 179.443 176.870 0.177 0.000 1.119 264 L CA 0.799 55.754 54.840 0.193 0.000 0.790 264 L CB -0.294 41.915 42.059 0.251 0.000 0.919 264 L HN 0.154 nan 8.230 nan 0.000 0.443 265 E N 0.888 121.161 120.200 0.122 0.000 2.265 265 E HA -0.224 4.123 4.350 -0.005 0.000 0.196 265 E C 1.941 178.587 176.600 0.077 0.000 0.996 265 E CA 0.950 57.407 56.400 0.094 0.000 0.832 265 E CB 0.178 29.949 29.700 0.119 0.000 0.756 265 E HN 0.389 nan 8.360 nan 0.000 0.491 266 K N -0.054 120.397 120.400 0.085 0.000 2.209 266 K HA -0.090 4.227 4.320 -0.005 0.000 0.204 266 K C 1.411 178.055 176.600 0.073 0.000 1.048 266 K CA 1.292 57.622 56.287 0.072 0.000 0.940 266 K CB 0.216 32.758 32.500 0.071 0.000 0.729 266 K HN 0.173 nan 8.250 nan 0.000 0.451 267 V N -1.838 118.138 119.914 0.104 0.000 2.982 267 V HA 0.169 4.286 4.120 -0.005 0.000 0.368 267 V C -0.776 175.331 176.094 0.022 0.000 1.350 267 V CA -0.521 61.845 62.300 0.111 0.000 1.251 267 V CB -0.418 31.537 31.823 0.219 0.000 1.284 267 V HN 0.182 nan 8.190 nan 0.000 0.533 268 D N 0.358 120.742 120.400 -0.026 0.000 2.837 268 D HA -0.135 4.502 4.640 -0.005 0.000 0.230 268 D C 0.694 176.838 176.300 -0.260 0.000 1.152 268 D CA 1.512 55.441 54.000 -0.119 0.000 0.736 268 D CB -1.141 39.577 40.800 -0.136 0.000 1.084 268 D HN 0.885 nan 8.370 nan 0.000 0.429 269 G N 0.048 108.716 108.800 -0.221 0.000 2.368 269 G HA2 0.603 4.561 3.960 -0.005 0.000 0.320 269 G HA3 0.603 4.561 3.960 -0.005 0.000 0.320 269 G C 0.332 175.221 174.900 -0.018 0.000 1.158 269 G CA -0.552 44.337 45.100 -0.351 0.000 0.912 269 G HN 0.115 nan 8.290 nan 0.000 0.456 270 L N 1.503 122.730 121.223 0.008 0.000 2.391 270 L HA 0.439 4.776 4.340 -0.005 0.000 0.266 270 L C 1.638 178.573 176.870 0.108 0.000 1.035 270 L CA -1.067 53.823 54.840 0.083 0.000 0.877 270 L CB 1.136 43.254 42.059 0.098 0.000 1.504 270 L HN 0.401 nan 8.230 nan 0.000 0.503 271 L N -0.180 121.125 121.223 0.137 0.000 2.012 271 L HA -0.192 4.145 4.340 -0.005 0.000 0.210 271 L C 2.654 179.668 176.870 0.241 0.000 1.073 271 L CA 2.078 57.043 54.840 0.208 0.000 0.748 271 L CB -0.746 41.443 42.059 0.216 0.000 0.891 271 L HN 0.942 nan 8.230 nan 0.000 0.431 272 T N -3.460 111.190 114.554 0.161 0.000 2.881 272 T HA -0.179 4.169 4.350 -0.005 0.000 0.270 272 T C 1.894 176.677 174.700 0.137 0.000 1.068 272 T CA 1.196 63.380 62.100 0.140 0.000 1.131 272 T CB -1.041 67.870 68.868 0.072 0.000 0.871 272 T HN 0.390 nan 8.240 nan 0.000 0.479 273 C N 1.672 121.042 119.300 0.115 0.000 2.411 273 C HA 0.021 4.478 4.460 -0.005 0.000 0.279 273 C C 2.922 178.078 174.990 0.276 0.000 1.288 273 C CA 0.744 59.848 59.018 0.143 0.000 1.764 273 C CB -1.565 26.217 27.740 0.069 0.000 1.974 273 C HN 0.543 nan 8.230 nan 0.000 0.498 274 S N 0.501 116.342 115.700 0.235 0.000 2.634 274 S HA 0.136 4.603 4.470 -0.005 0.000 0.221 274 S C 0.523 175.293 174.600 0.283 0.000 0.952 274 S CA 0.225 58.529 58.200 0.173 0.000 0.930 274 S CB -0.215 62.868 63.200 -0.196 0.000 0.780 274 S HN 0.834 nan 8.310 nan 0.000 0.498 275 S N -0.336 115.529 115.700 0.276 0.000 2.570 275 S HA 0.706 5.173 4.470 -0.005 0.000 0.270 275 S C -1.204 173.475 174.600 0.131 0.000 1.149 275 S CA -0.791 57.540 58.200 0.218 0.000 0.837 275 S CB 1.774 65.106 63.200 0.219 0.000 1.124 275 S HN -0.096 nan 8.310 nan 0.000 0.465 276 V N 2.113 122.082 119.914 0.091 0.000 2.447 276 V HA 0.427 4.545 4.120 -0.005 0.000 0.292 276 V C -0.757 175.360 176.094 0.038 0.000 1.021 276 V CA -0.539 61.797 62.300 0.060 0.000 0.850 276 V CB 1.186 33.042 31.823 0.055 0.000 1.005 276 V HN 0.861 nan 8.190 nan 0.000 0.426 277 L N 6.124 127.357 121.223 0.018 0.000 2.312 277 L HA 0.623 4.960 4.340 -0.005 0.000 0.281 277 L C -0.500 176.367 176.870 -0.005 0.000 1.070 277 L CA -0.117 54.721 54.840 -0.003 0.000 0.805 277 L CB 1.273 43.311 42.059 -0.035 0.000 1.174 277 L HN 0.474 nan 8.230 nan 0.000 0.434 278 I N 2.396 122.971 120.570 0.008 0.000 2.647 278 I HA 0.320 4.487 4.170 -0.005 0.000 0.295 278 I C -0.687 175.434 176.117 0.007 0.000 1.078 278 I CA -0.627 60.671 61.300 -0.004 0.000 1.048 278 I CB 2.330 40.322 38.000 -0.014 0.000 1.239 278 I HN 0.477 nan 8.210 nan 0.000 0.421 279 N N 5.172 123.865 118.700 -0.012 0.000 2.443 279 N HA 0.412 5.149 4.740 -0.005 0.000 0.269 279 N C -1.238 174.265 175.510 -0.011 0.000 0.985 279 N CA -0.450 52.600 53.050 0.001 0.000 0.921 279 N CB 1.180 39.665 38.487 -0.003 0.000 1.195 279 N HN 0.479 nan 8.380 nan 0.000 0.492 280 K N 0.000 120.398 120.400 -0.003 0.000 2.780 280 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 280 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 280 K CB 0.000 32.426 32.500 -0.124 0.000 1.064 280 K HN 0.000 nan 8.250 nan 0.000 0.543