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 1gzu_1_C DATA FIRST_RESID 6 DATA SEQUENCE KTEVVLLACG SFNPITNXHL RLFELAKDYX NGTGRYTVVK GIISPVGDAY DATA SEQUENCE KKKGLIPAYH RVIXAELATK NSKWVEVDTW ESLQKEWKET LKVLRHHQEK DATA SEQUENCE LEAXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XAVPKVKLLC DATA SEQUENCE GADLLESFAV PNLWKSEDIT QIVANYGLIC VTRAGNDAQK FIYESDVLWK DATA SEQUENCE HRSNIHVVNE WIANDISSTK IRRALRRGQS IRYLVPDLVQ EYIEKHNLYS DATA SEQUENCE SESEDRNAGV ILAPLQ 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.537 176.600 -0.105 0.000 0.988 6 K CA 0.000 56.234 56.287 -0.089 0.000 0.838 6 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 7 T N 2.514 117.045 114.554 -0.039 0.000 2.591 7 T HA -0.086 4.264 4.350 -0.000 0.000 0.505 7 T C -1.184 173.586 174.700 0.116 0.000 0.818 7 T CA 0.632 62.743 62.100 0.018 0.000 2.679 7 T CB -0.611 68.233 68.868 -0.041 0.000 1.740 7 T HN 0.292 nan 8.240 nan 0.000 0.573 8 E N 1.299 121.552 120.200 0.088 0.000 2.398 8 E HA 0.453 4.803 4.350 -0.000 0.000 0.263 8 E C 0.271 176.943 176.600 0.121 0.000 1.046 8 E CA -0.501 55.954 56.400 0.092 0.000 0.908 8 E CB 1.337 31.072 29.700 0.059 0.000 0.963 8 E HN 0.319 nan 8.360 nan 0.000 0.431 9 V N 2.569 122.546 119.914 0.104 0.000 3.007 9 V HA 0.341 4.461 4.120 -0.000 0.000 0.311 9 V C -0.825 175.318 176.094 0.082 0.000 1.120 9 V CA -0.777 61.574 62.300 0.085 0.000 0.980 9 V CB 2.538 34.377 31.823 0.027 0.000 1.033 9 V HN 0.373 nan 8.190 nan 0.000 0.429 10 V N 4.878 124.844 119.914 0.087 0.000 2.482 10 V HA 0.460 4.580 4.120 -0.000 0.000 0.295 10 V C -0.564 175.596 176.094 0.110 0.000 1.026 10 V CA -0.476 61.894 62.300 0.118 0.000 0.856 10 V CB 1.825 33.709 31.823 0.102 0.000 1.001 10 V HN 0.654 nan 8.190 nan 0.000 0.424 11 L N 6.150 127.484 121.223 0.184 0.000 2.283 11 L HA 0.488 4.828 4.340 -0.000 0.000 0.287 11 L C -0.154 176.815 176.870 0.164 0.000 1.073 11 L CA -0.132 54.802 54.840 0.157 0.000 0.822 11 L CB 0.681 42.860 42.059 0.201 0.000 1.186 11 L HN 0.379 nan 8.230 nan 0.000 0.436 12 L N 3.695 124.943 121.223 0.040 0.000 2.292 12 L HA 0.615 4.954 4.340 -0.000 0.000 0.284 12 L C 0.093 176.982 176.870 0.032 0.000 1.065 12 L CA -0.283 54.547 54.840 -0.016 0.000 0.806 12 L CB 1.646 43.618 42.059 -0.146 0.000 1.175 12 L HN 0.784 nan 8.230 nan 0.000 0.431 13 A N 4.760 127.655 122.820 0.125 0.000 2.536 13 A HA 0.397 4.717 4.320 -0.000 0.000 0.329 13 A C -0.461 177.285 177.584 0.271 0.000 1.321 13 A CA -0.459 51.694 52.037 0.195 0.000 0.804 13 A CB 0.214 19.448 19.000 0.389 0.000 1.126 13 A HN 0.730 nan 8.150 nan 0.000 0.480 14 C N 1.295 120.700 119.300 0.175 0.000 2.536 14 C HA 0.830 5.290 4.460 -0.000 0.000 0.396 14 C C 1.072 176.217 174.990 0.259 0.000 1.279 14 C CA 0.777 59.911 59.018 0.193 0.000 2.148 14 C CB 0.205 28.007 27.740 0.104 0.000 2.584 14 C HN 1.175 nan 8.230 nan 0.000 0.579 15 G N 1.687 110.691 108.800 0.341 0.000 2.404 15 G HA2 0.346 4.306 3.960 -0.000 0.000 0.298 15 G HA3 0.346 4.306 3.960 -0.000 0.000 0.298 15 G C 0.238 175.327 174.900 0.315 0.000 1.577 15 G CA -0.134 45.084 45.100 0.196 0.000 0.847 15 G HN 0.514 nan 8.290 nan 0.000 0.598 16 S N -0.257 115.512 115.700 0.116 0.000 2.380 16 S HA -0.122 4.347 4.470 -0.000 0.000 0.229 16 S C 1.270 176.026 174.600 0.261 0.000 1.043 16 S CA 1.964 60.265 58.200 0.169 0.000 1.038 16 S CB -0.498 62.793 63.200 0.153 0.000 0.872 16 S HN 1.148 nan 8.310 nan 0.000 0.456 17 F N 1.496 121.410 119.950 -0.061 0.000 3.067 17 F HA -0.216 4.311 4.527 -0.000 0.000 0.279 17 F C 0.977 176.731 175.800 -0.077 0.000 0.945 17 F CA -0.114 57.784 58.000 -0.170 0.000 0.948 17 F CB -2.055 36.848 39.000 -0.162 0.000 0.898 17 F HN 0.175 nan 8.300 nan 0.000 0.746 18 N N 1.084 119.845 118.700 0.101 0.000 2.272 18 N HA -0.015 4.725 4.740 -0.000 0.000 0.243 18 N C -2.144 173.431 175.510 0.109 0.000 1.255 18 N CA -0.143 52.992 53.050 0.142 0.000 0.848 18 N CB -0.322 38.231 38.487 0.110 0.000 0.931 18 N HN -0.138 nan 8.380 nan 0.000 0.412 19 P HA 0.009 nan 4.420 nan 0.000 0.253 19 P C -0.380 176.949 177.300 0.048 0.000 1.170 19 P CA 0.255 63.411 63.100 0.093 0.000 0.806 19 P CB -0.278 31.388 31.700 -0.056 0.000 0.775 20 I N 3.369 123.970 120.570 0.052 0.000 2.892 20 I HA 0.195 4.365 4.170 -0.000 0.000 0.287 20 I C 1.458 177.653 176.117 0.130 0.000 1.205 20 I CA 1.162 62.469 61.300 0.012 0.000 1.409 20 I CB 0.103 38.175 38.000 0.120 0.000 1.367 20 I HN 0.384 nan 8.210 nan 0.000 0.597 21 T N 1.993 116.733 114.554 0.311 0.000 2.816 21 T HA 0.469 4.819 4.350 -0.000 0.000 0.299 21 T C -0.074 174.745 174.700 0.197 0.000 1.230 21 T CA -1.118 61.113 62.100 0.218 0.000 1.007 21 T CB 0.991 69.961 68.868 0.170 0.000 1.289 21 T HN 0.424 nan 8.240 nan 0.000 0.508 25 L N 0.637 122.041 121.223 0.303 0.000 2.056 25 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 25 L C 2.418 179.433 176.870 0.241 0.000 1.078 25 L CA 1.660 56.646 54.840 0.244 0.000 0.749 25 L CB -0.219 41.914 42.059 0.123 0.000 0.901 25 L HN 0.140 nan 8.230 nan 0.000 0.433 26 R N 0.378 120.973 120.500 0.159 0.000 2.096 26 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 26 R C 2.191 178.568 176.300 0.127 0.000 1.127 26 R CA 1.225 57.403 56.100 0.129 0.000 0.968 26 R CB -0.598 29.744 30.300 0.069 0.000 0.861 26 R HN 0.242 nan 8.270 nan 0.000 0.440 27 L N -0.571 120.700 121.223 0.080 0.000 1.990 27 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 27 L C 2.135 179.013 176.870 0.013 0.000 1.072 27 L CA 1.975 56.801 54.840 -0.024 0.000 0.755 27 L CB -0.628 41.349 42.059 -0.137 0.000 0.889 27 L HN 0.201 nan 8.230 nan 0.000 0.432 28 F N 0.336 120.354 119.950 0.113 0.000 2.091 28 F HA -0.265 4.262 4.527 -0.000 0.000 0.299 28 F C 2.731 178.764 175.800 0.388 0.000 1.103 28 F CA 1.412 59.550 58.000 0.229 0.000 1.228 28 F CB -0.421 38.587 39.000 0.013 0.000 0.984 28 F HN 0.121 nan 8.300 nan 0.000 0.477 29 E N 0.335 120.816 120.200 0.470 0.000 2.058 29 E HA -0.207 4.142 4.350 -0.000 0.000 0.194 29 E C 2.502 179.248 176.600 0.243 0.000 0.997 29 E CA 1.099 57.729 56.400 0.383 0.000 0.801 29 E CB -0.788 29.070 29.700 0.263 0.000 0.746 29 E HN 0.413 nan 8.360 nan 0.000 0.450 30 L N 0.321 121.644 121.223 0.166 0.000 1.976 30 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 30 L C 2.578 179.510 176.870 0.103 0.000 1.071 30 L CA 1.304 56.206 54.840 0.103 0.000 0.746 30 L CB -0.563 41.514 42.059 0.032 0.000 0.890 30 L HN 0.085 nan 8.230 nan 0.000 0.432 31 A N -0.250 122.609 122.820 0.065 0.000 1.892 31 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 31 A C 2.361 180.019 177.584 0.123 0.000 1.188 31 A CA 2.142 54.200 52.037 0.035 0.000 0.631 31 A CB -0.558 18.417 19.000 -0.041 0.000 0.822 31 A HN 0.336 nan 8.150 nan 0.000 0.447 32 K N -0.486 119.994 120.400 0.134 0.000 1.969 32 K HA -0.229 4.091 4.320 -0.000 0.000 0.216 32 K C 1.647 178.258 176.600 0.018 0.000 1.048 32 K CA 1.885 58.172 56.287 -0.001 0.000 0.948 32 K CB -0.489 31.901 32.500 -0.185 0.000 0.726 32 K HN 0.466 nan 8.250 nan 0.000 0.442 33 D N -0.195 120.234 120.400 0.050 0.000 2.220 33 D HA -0.226 4.414 4.640 -0.000 0.000 0.198 33 D C 1.013 177.362 176.300 0.082 0.000 1.001 33 D CA 1.093 55.125 54.000 0.053 0.000 0.875 33 D CB -0.262 40.589 40.800 0.085 0.000 0.921 33 D HN 0.232 nan 8.370 nan 0.000 0.454 37 G N -0.402 108.342 108.800 -0.093 0.000 2.848 37 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.208 37 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.208 37 G C 1.167 175.991 174.900 -0.126 0.000 1.152 37 G CA 1.624 46.670 45.100 -0.090 0.000 0.789 37 G HN 0.330 nan 8.290 nan 0.000 0.531 38 T N -0.832 113.621 114.554 -0.168 0.000 3.035 38 T HA 0.324 4.674 4.350 -0.000 0.000 0.259 38 T C 2.129 176.788 174.700 -0.068 0.000 1.078 38 T CA 1.597 63.609 62.100 -0.147 0.000 1.132 38 T CB -0.281 68.488 68.868 -0.166 0.000 0.900 38 T HN 0.883 nan 8.240 nan 0.000 0.480 39 G N 1.394 110.162 108.800 -0.052 0.000 2.320 39 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.242 39 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.242 39 G C 0.971 175.823 174.900 -0.080 0.000 1.033 39 G CA 0.367 45.436 45.100 -0.053 0.000 0.620 39 G HN 0.540 nan 8.290 nan 0.000 0.517 40 R N -0.439 119.990 120.500 -0.119 0.000 2.363 40 R HA 0.462 4.801 4.340 -0.000 0.000 0.236 40 R C -0.329 175.643 176.300 -0.546 0.000 0.966 40 R CA 0.342 56.257 56.100 -0.309 0.000 1.100 40 R CB 0.092 30.172 30.300 -0.366 0.000 1.125 40 R HN 0.442 nan 8.270 nan 0.000 0.514 41 Y N -1.863 118.403 120.300 -0.056 0.000 2.609 41 Y HA 0.292 4.842 4.550 -0.000 0.000 0.336 41 Y C -0.250 175.616 175.900 -0.057 0.000 1.129 41 Y CA -0.965 57.104 58.100 -0.051 0.000 1.040 41 Y CB 2.567 40.990 38.460 -0.062 0.000 1.310 41 Y HN -0.312 nan 8.280 nan 0.000 0.460 42 T N 1.750 116.399 114.554 0.159 0.000 3.170 42 T HA 0.336 4.686 4.350 -0.000 0.000 0.315 42 T C -1.447 173.269 174.700 0.026 0.000 0.967 42 T CA -0.537 61.591 62.100 0.047 0.000 1.024 42 T CB 0.883 69.760 68.868 0.014 0.000 1.018 42 T HN 0.341 nan 8.240 nan 0.000 0.449 43 V N 5.278 125.166 119.914 -0.043 0.000 2.439 43 V HA 0.101 4.221 4.120 -0.000 0.000 0.271 43 V C 1.267 177.318 176.094 -0.072 0.000 1.040 43 V CA 0.368 62.625 62.300 -0.071 0.000 1.002 43 V CB 1.073 32.776 31.823 -0.200 0.000 1.000 43 V HN 0.809 nan 8.190 nan 0.000 0.477 44 V N 5.248 125.176 119.914 0.024 0.000 2.492 44 V HA 0.120 4.240 4.120 -0.000 0.000 0.241 44 V C 0.641 176.816 176.094 0.136 0.000 1.041 44 V CA 1.433 63.763 62.300 0.051 0.000 1.057 44 V CB 0.110 31.970 31.823 0.062 0.000 0.711 44 V HN 1.011 nan 8.190 nan 0.000 0.468 45 K N -1.024 119.512 120.400 0.227 0.000 2.568 45 K HA 0.624 4.944 4.320 -0.000 0.000 0.273 45 K C -0.663 176.189 176.600 0.420 0.000 0.951 45 K CA -0.454 56.046 56.287 0.355 0.000 0.854 45 K CB 1.738 34.354 32.500 0.193 0.000 1.424 45 K HN 0.067 nan 8.250 nan 0.000 0.427 46 G N 2.059 111.077 108.800 0.363 0.000 2.461 46 G HA2 0.683 4.643 3.960 -0.000 0.000 0.323 46 G HA3 0.683 4.643 3.960 -0.000 0.000 0.323 46 G C -1.019 173.813 174.900 -0.114 0.000 1.229 46 G CA -0.997 44.205 45.100 0.171 0.000 0.941 46 G HN 0.520 nan 8.290 nan 0.000 0.477 47 I N 2.155 122.728 120.570 0.005 0.000 2.406 47 I HA 0.360 4.530 4.170 -0.000 0.000 0.290 47 I C -0.380 175.698 176.117 -0.066 0.000 0.999 47 I CA -0.651 60.595 61.300 -0.090 0.000 1.124 47 I CB 2.138 40.067 38.000 -0.118 0.000 1.289 47 I HN 0.194 nan 8.210 nan 0.000 0.441 48 I N 4.747 125.194 120.570 -0.205 0.000 2.353 48 I HA 0.205 4.375 4.170 -0.000 0.000 0.293 48 I C 0.253 176.185 176.117 -0.308 0.000 0.992 48 I CA -0.053 61.075 61.300 -0.285 0.000 1.268 48 I CB 1.744 39.433 38.000 -0.519 0.000 1.387 48 I HN 0.489 nan 8.210 nan 0.000 0.478 49 S N 8.151 123.680 115.700 -0.285 0.000 2.259 49 S HA 0.452 4.922 4.470 -0.000 0.000 0.181 49 S C -2.546 171.965 174.600 -0.148 0.000 1.589 49 S CA -1.524 56.591 58.200 -0.142 0.000 1.234 49 S CB 0.495 63.699 63.200 0.007 0.000 1.119 49 S HN 0.209 nan 8.310 nan 0.000 0.458 50 P HA 0.019 nan 4.420 nan 0.000 0.264 50 P C -0.169 177.137 177.300 0.011 0.000 1.183 50 P CA -0.111 62.924 63.100 -0.108 0.000 0.763 50 P CB 0.432 32.050 31.700 -0.136 0.000 0.807 51 V N 2.524 122.483 119.914 0.076 0.000 3.096 51 V HA 0.308 4.428 4.120 -0.000 0.000 0.306 51 V C 1.390 177.534 176.094 0.082 0.000 1.088 51 V CA -0.095 62.243 62.300 0.063 0.000 1.129 51 V CB -0.188 31.658 31.823 0.037 0.000 1.014 51 V HN 0.716 nan 8.190 nan 0.000 0.486 52 G N 0.924 109.783 108.800 0.099 0.000 2.634 52 G HA2 0.227 4.187 3.960 -0.000 0.000 0.255 52 G HA3 0.227 4.187 3.960 -0.000 0.000 0.255 52 G C 0.046 175.041 174.900 0.159 0.000 1.205 52 G CA -0.182 44.969 45.100 0.085 0.000 0.884 52 G HN 0.851 nan 8.290 nan 0.000 0.549 53 D N 0.029 120.493 120.400 0.106 0.000 2.317 53 D HA 0.094 4.734 4.640 -0.000 0.000 0.211 53 D C 2.430 178.799 176.300 0.115 0.000 0.966 53 D CA 0.930 54.992 54.000 0.102 0.000 0.876 53 D CB 0.186 41.022 40.800 0.060 0.000 0.927 53 D HN 0.382 nan 8.370 nan 0.000 0.519 54 A N 0.230 123.135 122.820 0.143 0.000 2.067 54 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 54 A C 1.811 179.488 177.584 0.155 0.000 1.158 54 A CA 0.667 52.788 52.037 0.140 0.000 0.661 54 A CB -0.875 18.223 19.000 0.163 0.000 0.801 54 A HN 0.352 nan 8.150 nan 0.000 0.452 55 Y N 0.506 120.844 120.300 0.063 0.000 2.241 55 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 55 Y C 0.810 176.573 175.900 -0.228 0.000 1.166 55 Y CA 1.770 59.755 58.100 -0.193 0.000 1.203 55 Y CB -0.414 38.029 38.460 -0.028 0.000 0.977 55 Y HN 0.451 nan 8.280 nan 0.000 0.529 56 K N 0.952 121.252 120.400 -0.166 0.000 3.150 56 K HA -0.267 4.053 4.320 -0.000 0.000 0.267 56 K C -0.015 176.355 176.600 -0.384 0.000 1.028 56 K CA 0.971 57.122 56.287 -0.226 0.000 0.753 56 K CB -1.151 31.237 32.500 -0.186 0.000 1.288 56 K HN 0.465 nan 8.250 nan 0.000 0.473 57 K N 1.664 121.800 120.400 -0.441 0.000 2.098 57 K HA 0.216 4.536 4.320 -0.000 0.000 0.261 57 K C -0.382 176.113 176.600 -0.175 0.000 0.987 57 K CA -0.774 55.264 56.287 -0.414 0.000 0.916 57 K CB 0.703 32.919 32.500 -0.473 0.000 1.039 57 K HN -0.151 nan 8.250 nan 0.000 0.455 58 K N 1.093 121.410 120.400 -0.137 0.000 2.485 58 K HA 0.099 4.419 4.320 -0.000 0.000 0.277 58 K C 0.885 177.467 176.600 -0.030 0.000 0.990 58 K CA 0.922 57.165 56.287 -0.073 0.000 0.994 58 K CB -0.126 32.337 32.500 -0.063 0.000 0.906 58 K HN 0.865 nan 8.250 nan 0.000 0.488 59 G N 1.093 109.887 108.800 -0.010 0.000 2.180 59 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.263 59 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.263 59 G C -0.323 174.610 174.900 0.055 0.000 0.989 59 G CA 0.247 45.364 45.100 0.028 0.000 0.692 59 G HN 0.494 nan 8.290 nan 0.000 0.526 60 L N 1.864 123.106 121.223 0.032 0.000 2.433 60 L HA 0.552 4.892 4.340 -0.000 0.000 0.284 60 L C 1.124 178.012 176.870 0.031 0.000 1.120 60 L CA -0.820 54.055 54.840 0.058 0.000 0.879 60 L CB -0.004 42.093 42.059 0.063 0.000 1.232 60 L HN 0.368 nan 8.230 nan 0.000 0.454 61 I N 4.695 125.276 120.570 0.017 0.000 2.938 61 I HA 0.351 4.521 4.170 -0.000 0.000 0.285 61 I C -2.058 174.036 176.117 -0.038 0.000 1.182 61 I CA -1.683 59.573 61.300 -0.072 0.000 1.388 61 I CB 0.373 38.227 38.000 -0.243 0.000 1.390 61 I HN 0.463 nan 8.210 nan 0.000 0.600 62 P HA 0.023 nan 4.420 nan 0.000 0.265 62 P C 0.233 177.420 177.300 -0.187 0.000 1.193 62 P CA 0.257 63.282 63.100 -0.125 0.000 0.765 62 P CB 0.963 32.498 31.700 -0.276 0.000 0.823 63 A N 4.372 127.140 122.820 -0.087 0.000 1.915 63 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 63 A C 1.801 179.329 177.584 -0.094 0.000 1.198 63 A CA 2.436 54.444 52.037 -0.048 0.000 0.647 63 A CB -2.102 16.900 19.000 0.003 0.000 0.825 63 A HN 0.736 nan 8.150 nan 0.000 0.456 64 Y N -0.707 119.528 120.300 -0.107 0.000 2.096 64 Y HA -0.362 4.188 4.550 -0.000 0.000 0.278 64 Y C 2.323 178.106 175.900 -0.195 0.000 1.192 64 Y CA 1.639 59.626 58.100 -0.190 0.000 1.143 64 Y CB -1.478 36.827 38.460 -0.258 0.000 0.963 64 Y HN 0.515 nan 8.280 nan 0.000 0.505 65 H N 0.820 119.768 119.070 -0.203 0.000 2.319 65 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 65 H C 2.282 177.482 175.328 -0.214 0.000 1.092 65 H CA 1.853 57.788 56.048 -0.187 0.000 1.302 65 H CB -0.341 29.293 29.762 -0.214 0.000 1.373 65 H HN 0.424 nan 8.280 nan 0.000 0.497 66 R N 0.373 120.867 120.500 -0.011 0.000 2.070 66 R HA -0.090 4.250 4.340 -0.000 0.000 0.233 66 R C 2.639 178.881 176.300 -0.096 0.000 1.137 66 R CA 1.367 57.452 56.100 -0.025 0.000 0.945 66 R CB -0.464 29.849 30.300 0.022 0.000 0.845 66 R HN 0.066 nan 8.270 nan 0.000 0.430 67 V N 1.865 121.721 119.914 -0.097 0.000 2.287 67 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 67 V C 1.802 177.805 176.094 -0.153 0.000 1.053 67 V CA 1.302 63.527 62.300 -0.125 0.000 1.027 67 V CB -0.396 31.376 31.823 -0.085 0.000 0.646 67 V HN 0.179 nan 8.190 nan 0.000 0.447 71 E N 1.021 121.122 120.200 -0.165 0.000 2.070 71 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 71 E C 1.789 178.321 176.600 -0.113 0.000 1.004 71 E CA 1.679 57.997 56.400 -0.136 0.000 0.805 71 E CB -0.388 29.241 29.700 -0.117 0.000 0.744 71 E HN 0.612 nan 8.360 nan 0.000 0.451 72 L N 1.226 122.381 121.223 -0.114 0.000 2.012 72 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 72 L C 2.709 179.542 176.870 -0.061 0.000 1.073 72 L CA 1.485 56.280 54.840 -0.075 0.000 0.748 72 L CB -0.691 41.320 42.059 -0.079 0.000 0.891 72 L HN 0.129 nan 8.230 nan 0.000 0.431 73 A N -0.134 122.642 122.820 -0.073 0.000 1.958 73 A HA -0.271 4.049 4.320 -0.000 0.000 0.221 73 A C 2.348 179.885 177.584 -0.078 0.000 1.178 73 A CA 2.668 54.672 52.037 -0.055 0.000 0.642 73 A CB -1.070 17.898 19.000 -0.052 0.000 0.816 73 A HN 0.564 nan 8.150 nan 0.000 0.453 74 T N -3.788 110.696 114.554 -0.118 0.000 3.022 74 T HA 0.187 4.537 4.350 -0.000 0.000 0.250 74 T C 1.528 176.158 174.700 -0.116 0.000 1.060 74 T CA 0.716 62.723 62.100 -0.156 0.000 1.013 74 T CB 0.089 68.823 68.868 -0.223 0.000 0.982 74 T HN 0.453 nan 8.240 nan 0.000 0.508 75 K N 2.023 122.374 120.400 -0.081 0.000 2.127 75 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 75 K C 1.529 178.103 176.600 -0.043 0.000 1.050 75 K CA 1.948 58.202 56.287 -0.055 0.000 0.929 75 K CB -0.326 32.154 32.500 -0.033 0.000 0.715 75 K HN 0.494 nan 8.250 nan 0.000 0.457 76 N N 0.050 118.727 118.700 -0.039 0.000 2.313 76 N HA -0.030 4.710 4.740 -0.000 0.000 0.207 76 N C -0.644 174.852 175.510 -0.024 0.000 1.141 76 N CA -0.329 52.709 53.050 -0.019 0.000 0.830 76 N CB 0.593 39.079 38.487 -0.002 0.000 1.008 76 N HN 0.054 nan 8.380 nan 0.000 0.481 77 S N 0.950 116.611 115.700 -0.066 0.000 2.475 77 S HA 0.174 4.643 4.470 -0.000 0.000 0.298 77 S C 1.010 175.587 174.600 -0.038 0.000 1.119 77 S CA -0.840 57.310 58.200 -0.084 0.000 1.085 77 S CB 1.411 64.463 63.200 -0.247 0.000 1.028 77 S HN 0.250 nan 8.310 nan 0.000 0.489 78 K N 3.577 124.019 120.400 0.069 0.000 2.426 78 K HA 0.085 4.405 4.320 -0.000 0.000 0.193 78 K C 0.890 177.611 176.600 0.201 0.000 1.028 78 K CA 0.145 56.503 56.287 0.120 0.000 1.047 78 K CB -0.038 32.545 32.500 0.139 0.000 0.821 78 K HN 0.898 nan 8.250 nan 0.000 0.513 79 W N 0.573 121.854 121.300 -0.031 0.000 2.413 79 W HA 0.276 4.936 4.660 -0.000 0.000 0.288 79 W C -0.816 175.658 176.519 -0.076 0.000 0.958 79 W CA -0.349 56.976 57.345 -0.032 0.000 1.333 79 W CB 0.241 29.699 29.460 -0.004 0.000 1.002 79 W HN -0.240 nan 8.180 nan 0.000 0.562 80 V N 4.260 123.752 119.914 -0.704 0.000 2.350 80 V HA 0.309 4.429 4.120 -0.000 0.000 0.276 80 V C 0.018 175.839 176.094 -0.455 0.000 1.028 80 V CA -0.370 61.438 62.300 -0.819 0.000 0.860 80 V CB 0.886 31.987 31.823 -1.204 0.000 0.990 80 V HN 0.153 nan 8.190 nan 0.000 0.453 81 E N 4.378 124.386 120.200 -0.320 0.000 2.277 81 E HA 0.722 5.072 4.350 -0.000 0.000 0.266 81 E C -1.070 175.405 176.600 -0.208 0.000 0.901 81 E CA -0.814 55.460 56.400 -0.210 0.000 0.782 81 E CB 2.325 31.962 29.700 -0.105 0.000 1.228 81 E HN 0.276 nan 8.360 nan 0.000 0.424 82 V N 1.201 121.007 119.914 -0.180 0.000 3.489 82 V HA 0.260 4.380 4.120 -0.000 0.000 0.297 82 V C 0.061 176.107 176.094 -0.079 0.000 1.071 82 V CA -0.124 62.071 62.300 -0.174 0.000 1.074 82 V CB 0.837 32.553 31.823 -0.179 0.000 1.188 82 V HN 0.850 nan 8.190 nan 0.000 0.458 83 D N -0.727 119.646 120.400 -0.044 0.000 2.688 83 D HA 0.164 4.804 4.640 -0.000 0.000 0.210 83 D C 0.306 176.660 176.300 0.089 0.000 1.333 83 D CA 0.116 54.158 54.000 0.071 0.000 0.920 83 D CB 2.051 42.975 40.800 0.206 0.000 1.554 83 D HN 0.734 nan 8.370 nan 0.000 0.579 84 T N -0.283 114.322 114.554 0.086 0.000 3.081 84 T HA 0.002 4.352 4.350 -0.000 0.000 0.250 84 T C 1.707 176.449 174.700 0.070 0.000 1.100 84 T CA -0.209 61.919 62.100 0.047 0.000 1.038 84 T CB -0.232 68.643 68.868 0.011 0.000 0.962 84 T HN 0.522 nan 8.240 nan 0.000 0.516 85 W N 2.263 123.540 121.300 -0.039 0.000 2.325 85 W HA -0.150 4.510 4.660 -0.000 0.000 0.299 85 W C 1.971 178.406 176.519 -0.139 0.000 1.215 85 W CA 1.610 58.899 57.345 -0.094 0.000 1.244 85 W CB -0.028 29.353 29.460 -0.131 0.000 1.140 85 W HN 0.370 nan 8.180 nan 0.000 0.523 86 E N -0.306 119.925 120.200 0.051 0.000 2.076 86 E HA -0.190 4.160 4.350 -0.000 0.000 0.190 86 E C 2.343 178.773 176.600 -0.284 0.000 0.979 86 E CA 1.586 57.869 56.400 -0.195 0.000 0.807 86 E CB -0.280 29.491 29.700 0.119 0.000 0.761 86 E HN 0.297 nan 8.360 nan 0.000 0.454 87 S N 0.000 115.613 115.700 -0.146 0.000 2.474 87 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 87 S C 1.798 176.309 174.600 -0.148 0.000 0.997 87 S CA 0.553 58.690 58.200 -0.105 0.000 0.949 87 S CB -0.216 62.952 63.200 -0.053 0.000 0.766 87 S HN 0.233 nan 8.310 nan 0.000 0.517 88 L N 0.052 121.123 121.223 -0.252 0.000 2.354 88 L HA 0.174 4.514 4.340 -0.000 0.000 0.212 88 L C 0.824 177.515 176.870 -0.298 0.000 1.091 88 L CA -0.120 54.579 54.840 -0.236 0.000 0.828 88 L CB -0.496 41.431 42.059 -0.220 0.000 0.973 88 L HN 0.183 nan 8.230 nan 0.000 0.461 89 Q N 1.504 121.011 119.800 -0.488 0.000 2.354 89 Q HA -0.091 4.248 4.340 -0.000 0.000 0.310 89 Q C 0.799 176.664 176.000 -0.225 0.000 1.104 89 Q CA 0.704 56.238 55.803 -0.447 0.000 0.968 89 Q CB 0.521 28.889 28.738 -0.617 0.000 1.251 89 Q HN 0.299 nan 8.270 nan 0.000 0.411 90 K N 0.917 121.223 120.400 -0.156 0.000 2.167 90 K HA -0.010 4.310 4.320 -0.000 0.000 0.203 90 K C 0.182 176.761 176.600 -0.034 0.000 1.052 90 K CA 0.651 56.893 56.287 -0.075 0.000 0.956 90 K CB 0.416 32.885 32.500 -0.053 0.000 0.735 90 K HN 0.462 nan 8.250 nan 0.000 0.451 91 E N 0.084 120.258 120.200 -0.043 0.000 2.204 91 E HA 0.048 4.398 4.350 -0.000 0.000 0.276 91 E C -1.029 175.597 176.600 0.043 0.000 0.974 91 E CA -0.742 55.674 56.400 0.026 0.000 0.815 91 E CB 0.891 30.604 29.700 0.022 0.000 1.119 91 E HN 0.034 nan 8.360 nan 0.000 0.393 92 W N 2.719 124.004 121.300 -0.025 0.000 2.193 92 W HA 0.053 4.713 4.660 -0.000 0.000 0.338 92 W C -0.171 176.338 176.519 -0.016 0.000 1.310 92 W CA 0.224 57.564 57.345 -0.007 0.000 1.243 92 W CB 0.498 29.992 29.460 0.057 0.000 1.165 92 W HN 0.092 nan 8.180 nan 0.000 0.566 93 K N 4.192 123.941 120.400 -1.084 0.000 2.235 93 K HA 0.216 4.536 4.320 -0.000 0.000 0.266 93 K C -0.933 174.753 176.600 -1.523 0.000 0.980 93 K CA -0.585 55.139 56.287 -0.939 0.000 0.849 93 K CB 1.084 33.336 32.500 -0.413 0.000 1.098 93 K HN 0.415 nan 8.250 nan 0.000 0.445 94 E N 1.088 120.658 120.200 -1.051 0.000 2.376 94 E HA 0.018 4.368 4.350 -0.000 0.000 0.266 94 E C 0.529 176.923 176.600 -0.343 0.000 1.009 94 E CA 0.328 56.285 56.400 -0.738 0.000 0.902 94 E CB 0.549 30.076 29.700 -0.290 0.000 0.972 94 E HN 0.567 nan 8.360 nan 0.000 0.439 95 T N 2.974 117.411 114.554 -0.195 0.000 2.680 95 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 95 T C 1.622 176.335 174.700 0.021 0.000 1.033 95 T CA 1.073 63.171 62.100 -0.005 0.000 1.152 95 T CB -0.157 68.838 68.868 0.213 0.000 0.859 95 T HN 0.312 nan 8.240 nan 0.000 0.452 96 L N 1.225 122.493 121.223 0.075 0.000 2.043 96 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 96 L C 2.177 179.031 176.870 -0.026 0.000 1.075 96 L CA 1.785 56.661 54.840 0.060 0.000 0.752 96 L CB -0.697 41.439 42.059 0.128 0.000 0.891 96 L HN 0.186 nan 8.230 nan 0.000 0.432 97 K N -1.475 118.901 120.400 -0.040 0.000 2.097 97 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 97 K C 1.906 178.464 176.600 -0.070 0.000 1.050 97 K CA 1.393 57.656 56.287 -0.039 0.000 0.938 97 K CB -0.206 32.280 32.500 -0.024 0.000 0.718 97 K HN 0.259 nan 8.250 nan 0.000 0.442 98 V N 1.829 121.713 119.914 -0.050 0.000 2.343 98 V HA -0.247 3.872 4.120 -0.000 0.000 0.247 98 V C 2.206 178.286 176.094 -0.023 0.000 1.051 98 V CA 1.586 63.876 62.300 -0.017 0.000 1.036 98 V CB -0.506 31.356 31.823 0.066 0.000 0.654 98 V HN 0.271 nan 8.190 nan 0.000 0.451 99 L N -0.245 120.898 121.223 -0.133 0.000 2.017 99 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 99 L C 2.806 179.458 176.870 -0.364 0.000 1.073 99 L CA 2.155 56.806 54.840 -0.316 0.000 0.745 99 L CB -0.625 41.074 42.059 -0.600 0.000 0.894 99 L HN 0.309 nan 8.230 nan 0.000 0.432 100 R N -0.560 119.754 120.500 -0.311 0.000 2.082 100 R HA -0.280 4.060 4.340 -0.000 0.000 0.234 100 R C 2.360 178.589 176.300 -0.118 0.000 1.136 100 R CA 2.169 58.183 56.100 -0.142 0.000 0.935 100 R CB -0.532 29.754 30.300 -0.024 0.000 0.842 100 R HN 0.327 nan 8.270 nan 0.000 0.430 101 H N -0.135 118.761 119.070 -0.290 0.000 2.268 101 H HA -0.239 4.317 4.556 -0.000 0.000 0.288 101 H C 1.976 177.077 175.328 -0.380 0.000 1.088 101 H CA 2.797 58.563 56.048 -0.470 0.000 1.182 101 H CB -0.648 28.571 29.762 -0.905 0.000 1.348 101 H HN 0.463 nan 8.280 nan 0.000 0.499 102 H N -1.262 117.655 119.070 -0.256 0.000 2.422 102 H HA -0.123 4.433 4.556 -0.000 0.000 0.298 102 H C 2.410 177.634 175.328 -0.175 0.000 1.098 102 H CA 1.562 57.478 56.048 -0.220 0.000 1.315 102 H CB -0.027 29.667 29.762 -0.113 0.000 1.382 102 H HN 0.382 nan 8.280 nan 0.000 0.523 103 Q N 0.903 120.684 119.800 -0.031 0.000 2.020 103 Q HA -0.121 4.219 4.340 -0.000 0.000 0.198 103 Q C 1.969 177.947 176.000 -0.037 0.000 0.974 103 Q CA 1.693 57.507 55.803 0.018 0.000 0.829 103 Q CB -0.015 28.798 28.738 0.124 0.000 0.894 103 Q HN 0.528 nan 8.270 nan 0.000 0.433 104 E N 0.237 120.382 120.200 -0.091 0.000 2.086 104 E HA -0.278 4.072 4.350 -0.000 0.000 0.200 104 E C 1.932 178.430 176.600 -0.169 0.000 1.012 104 E CA 1.485 57.813 56.400 -0.120 0.000 0.812 104 E CB -0.177 29.430 29.700 -0.155 0.000 0.743 104 E HN 0.289 nan 8.360 nan 0.000 0.453 105 K N 0.833 121.061 120.400 -0.286 0.000 2.044 105 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 105 K C 2.150 178.668 176.600 -0.137 0.000 1.049 105 K CA 1.322 57.444 56.287 -0.274 0.000 0.927 105 K CB -0.170 32.093 32.500 -0.395 0.000 0.713 105 K HN 0.081 nan 8.250 nan 0.000 0.443 106 L N 0.825 121.996 121.223 -0.087 0.000 2.127 106 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 106 L C 1.436 178.291 176.870 -0.026 0.000 1.089 106 L CA 1.263 56.084 54.840 -0.031 0.000 0.757 106 L CB -0.291 41.772 42.059 0.008 0.000 0.899 106 L HN 0.254 nan 8.230 nan 0.000 0.434 107 E N 0.036 120.215 120.200 -0.034 0.000 2.382 107 E HA 0.201 4.550 4.350 -0.000 0.000 0.190 107 E C 0.251 176.831 176.600 -0.034 0.000 1.125 107 E CA -0.119 56.267 56.400 -0.024 0.000 0.929 107 E CB 0.102 29.792 29.700 -0.017 0.000 1.053 107 E HN 0.434 nan 8.360 nan 0.000 0.475 148 V N 2.077 122.005 119.914 0.023 0.000 2.443 148 V HA 0.344 4.464 4.120 -0.000 0.000 0.272 148 V C -2.606 173.516 176.094 0.047 0.000 1.002 148 V CA -1.255 61.064 62.300 0.031 0.000 0.840 148 V CB 1.510 33.350 31.823 0.027 0.000 1.042 148 V HN 0.605 nan 8.190 nan 0.000 0.446 149 P HA 0.212 nan 4.420 nan 0.000 0.267 149 P C -0.236 177.115 177.300 0.086 0.000 1.209 149 P CA -0.030 63.112 63.100 0.070 0.000 0.763 149 P CB 0.529 32.268 31.700 0.066 0.000 0.816 150 K N 2.005 122.468 120.400 0.106 0.000 2.276 150 K HA 0.271 4.591 4.320 -0.000 0.000 0.283 150 K C -0.166 176.507 176.600 0.121 0.000 1.044 150 K CA -0.676 55.685 56.287 0.124 0.000 0.944 150 K CB 0.834 33.418 32.500 0.139 0.000 1.012 150 K HN 0.198 nan 8.250 nan 0.000 0.472 151 V N 4.072 124.073 119.914 0.145 0.000 2.686 151 V HA 0.113 4.233 4.120 -0.000 0.000 0.295 151 V C -0.176 175.992 176.094 0.122 0.000 1.055 151 V CA 0.271 62.635 62.300 0.106 0.000 1.050 151 V CB 0.903 32.768 31.823 0.070 0.000 0.984 151 V HN 0.690 nan 8.190 nan 0.000 0.482 152 K N 4.146 124.583 120.400 0.062 0.000 2.501 152 K HA 0.423 4.743 4.320 -0.000 0.000 0.252 152 K C -1.453 175.156 176.600 0.015 0.000 0.934 152 K CA -0.959 55.361 56.287 0.054 0.000 0.797 152 K CB 2.063 34.566 32.500 0.005 0.000 1.270 152 K HN 0.405 nan 8.250 nan 0.000 0.431 153 L N 4.184 125.423 121.223 0.027 0.000 2.433 153 L HA 0.181 4.521 4.340 -0.000 0.000 0.275 153 L C -0.925 175.920 176.870 -0.040 0.000 1.128 153 L CA -0.174 54.669 54.840 0.004 0.000 0.875 153 L CB 0.054 42.138 42.059 0.041 0.000 1.171 153 L HN 0.480 nan 8.230 nan 0.000 0.463 154 L N 7.075 128.253 121.223 -0.074 0.000 2.334 154 L HA 0.651 4.991 4.340 -0.000 0.000 0.277 154 L C -0.114 176.673 176.870 -0.139 0.000 1.075 154 L CA -0.009 54.737 54.840 -0.157 0.000 0.804 154 L CB 0.959 42.838 42.059 -0.301 0.000 1.174 154 L HN 0.976 nan 8.230 nan 0.000 0.438 155 C N 1.840 121.041 119.300 -0.166 0.000 3.275 155 C HA 0.897 5.357 4.460 -0.000 0.000 0.340 155 C C 0.111 174.993 174.990 -0.179 0.000 1.366 155 C CA -0.163 58.763 59.018 -0.153 0.000 1.227 155 C CB 0.972 28.629 27.740 -0.139 0.000 1.512 155 C HN 1.106 nan 8.230 nan 0.000 0.461 156 G N -0.098 108.595 108.800 -0.178 0.000 2.642 156 G HA2 0.685 4.645 3.960 -0.000 0.000 0.291 156 G HA3 0.685 4.645 3.960 -0.000 0.000 0.291 156 G C 0.907 175.684 174.900 -0.205 0.000 1.345 156 G CA -0.004 44.984 45.100 -0.187 0.000 1.043 156 G HN 1.914 nan 8.290 nan 0.000 0.528 157 A N -0.334 122.368 122.820 -0.197 0.000 1.858 157 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 157 A C 1.998 179.429 177.584 -0.255 0.000 1.190 157 A CA 2.312 54.215 52.037 -0.222 0.000 0.617 157 A CB -0.733 18.161 19.000 -0.177 0.000 0.827 157 A HN 0.548 nan 8.150 nan 0.000 0.443 158 D N 0.176 120.462 120.400 -0.190 0.000 2.177 158 D HA -0.208 4.432 4.640 -0.000 0.000 0.189 158 D C 1.917 178.104 176.300 -0.190 0.000 1.002 158 D CA 1.283 55.189 54.000 -0.158 0.000 0.845 158 D CB -0.768 39.973 40.800 -0.099 0.000 0.960 158 D HN 0.212 nan 8.370 nan 0.000 0.447 159 L N 0.599 121.718 121.223 -0.173 0.000 1.980 159 L HA -0.241 4.099 4.340 -0.000 0.000 0.232 159 L C 2.635 179.208 176.870 -0.495 0.000 1.092 159 L CA 1.584 56.310 54.840 -0.190 0.000 0.808 159 L CB -1.283 40.668 42.059 -0.179 0.000 0.908 159 L HN 0.156 nan 8.230 nan 0.000 0.442 160 L N 0.519 121.364 121.223 -0.630 0.000 1.991 160 L HA -0.292 4.047 4.340 -0.000 0.000 0.221 160 L C 2.601 178.872 176.870 -0.998 0.000 1.079 160 L CA 2.318 56.607 54.840 -0.918 0.000 0.778 160 L CB -0.843 40.847 42.059 -0.615 0.000 0.893 160 L HN 0.449 nan 8.230 nan 0.000 0.437 161 E N -0.826 118.880 120.200 -0.824 0.000 2.204 161 E HA -0.197 4.152 4.350 -0.000 0.000 0.195 161 E C 2.098 178.524 176.600 -0.290 0.000 0.990 161 E CA 1.212 57.120 56.400 -0.820 0.000 0.821 161 E CB -0.375 29.062 29.700 -0.439 0.000 0.750 161 E HN 0.765 nan 8.360 nan 0.000 0.477 162 S N 0.635 116.217 115.700 -0.195 0.000 2.469 162 S HA -0.133 4.337 4.470 -0.000 0.000 0.238 162 S C 1.668 176.432 174.600 0.273 0.000 0.998 162 S CA 0.322 58.581 58.200 0.097 0.000 0.957 162 S CB -0.423 62.907 63.200 0.216 0.000 0.764 162 S HN 0.101 nan 8.310 nan 0.000 0.514 163 F N 2.237 122.133 119.950 -0.090 0.000 2.287 163 F HA 0.100 4.627 4.527 -0.000 0.000 0.301 163 F C 2.538 178.422 175.800 0.140 0.000 1.069 163 F CA -0.088 57.796 58.000 -0.192 0.000 1.372 163 F CB -1.104 37.789 39.000 -0.178 0.000 1.056 163 F HN 0.428 nan 8.300 nan 0.000 0.523 164 A N -0.797 122.286 122.820 0.438 0.000 2.095 164 A HA 0.143 4.463 4.320 -0.000 0.000 0.212 164 A C 1.095 178.832 177.584 0.256 0.000 1.162 164 A CA 0.016 52.256 52.037 0.339 0.000 0.753 164 A CB -0.577 18.645 19.000 0.370 0.000 0.840 164 A HN -0.069 nan 8.150 nan 0.000 0.468 165 V N 2.648 122.724 119.914 0.270 0.000 2.584 165 V HA 0.036 4.156 4.120 -0.000 0.000 0.303 165 V C -2.196 174.025 176.094 0.212 0.000 1.035 165 V CA -0.559 61.870 62.300 0.215 0.000 1.172 165 V CB 0.445 32.399 31.823 0.219 0.000 0.896 165 V HN 0.309 nan 8.190 nan 0.000 0.486 166 P HA 0.208 nan 4.420 nan 0.000 0.271 166 P C 0.366 177.735 177.300 0.114 0.000 1.226 166 P CA 0.129 63.301 63.100 0.121 0.000 0.765 166 P CB 0.127 31.875 31.700 0.081 0.000 0.835 167 N N 0.013 118.788 118.700 0.126 0.000 2.936 167 N HA -0.234 4.506 4.740 -0.000 0.000 0.236 167 N C 0.641 176.210 175.510 0.099 0.000 0.930 167 N CA 0.484 53.594 53.050 0.101 0.000 0.966 167 N CB -1.600 36.921 38.487 0.058 0.000 1.090 167 N HN 0.336 nan 8.380 nan 0.000 0.592 168 L N -1.059 120.254 121.223 0.151 0.000 2.179 168 L HA 0.162 4.502 4.340 -0.000 0.000 0.208 168 L C -0.034 176.810 176.870 -0.044 0.000 1.096 168 L CA 1.278 56.158 54.840 0.066 0.000 0.779 168 L CB 0.199 42.362 42.059 0.173 0.000 0.922 168 L HN 0.246 nan 8.230 nan 0.000 0.443 169 W N -0.482 120.923 121.300 0.175 0.000 2.950 169 W HA 0.429 5.089 4.660 -0.000 0.000 0.340 169 W C -0.324 176.263 176.519 0.113 0.000 1.139 169 W CA -0.883 56.571 57.345 0.182 0.000 1.188 169 W CB 0.994 30.580 29.460 0.210 0.000 1.426 169 W HN -0.428 nan 8.180 nan 0.000 0.531 170 K N 1.759 122.369 120.400 0.349 0.000 2.292 170 K HA 0.093 4.413 4.320 -0.000 0.000 0.290 170 K C 1.328 178.027 176.600 0.164 0.000 1.083 170 K CA 0.263 56.676 56.287 0.210 0.000 0.918 170 K CB 0.820 33.421 32.500 0.169 0.000 1.089 170 K HN 0.629 nan 8.250 nan 0.000 0.473 171 S N 2.661 118.427 115.700 0.111 0.000 2.425 171 S HA -0.366 4.103 4.470 -0.000 0.000 0.256 171 S C 1.817 176.421 174.600 0.007 0.000 1.101 171 S CA 2.105 60.327 58.200 0.037 0.000 1.188 171 S CB -0.362 62.858 63.200 0.033 0.000 1.085 171 S HN 0.789 nan 8.310 nan 0.000 0.439 172 E N 1.691 121.913 120.200 0.036 0.000 2.268 172 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 172 E C 1.429 178.053 176.600 0.040 0.000 0.995 172 E CA 1.422 57.839 56.400 0.027 0.000 0.836 172 E CB -0.659 29.064 29.700 0.038 0.000 0.763 172 E HN 0.675 nan 8.360 nan 0.000 0.491 173 D N -0.015 120.440 120.400 0.091 0.000 2.092 173 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 173 D C 1.792 178.141 176.300 0.082 0.000 0.994 173 D CA 2.034 56.122 54.000 0.147 0.000 0.828 173 D CB -0.071 40.893 40.800 0.272 0.000 0.963 173 D HN 0.280 nan 8.370 nan 0.000 0.450 174 I N 0.337 120.870 120.570 -0.061 0.000 2.118 174 I HA -0.326 3.844 4.170 -0.000 0.000 0.241 174 I C 2.281 178.269 176.117 -0.214 0.000 1.070 174 I CA 1.255 62.326 61.300 -0.381 0.000 1.327 174 I CB -1.113 36.436 38.000 -0.752 0.000 1.034 174 I HN 0.053 nan 8.210 nan 0.000 0.405 175 T N 0.326 114.791 114.554 -0.149 0.000 2.555 175 T HA -0.294 4.056 4.350 -0.000 0.000 0.264 175 T C 1.944 176.552 174.700 -0.153 0.000 1.083 175 T CA 1.918 63.934 62.100 -0.139 0.000 1.179 175 T CB -0.432 68.397 68.868 -0.066 0.000 0.863 175 T HN 0.371 nan 8.240 nan 0.000 0.412 176 Q N -0.048 119.716 119.800 -0.059 0.000 2.096 176 Q HA -0.135 4.204 4.340 -0.000 0.000 0.208 176 Q C 2.363 178.378 176.000 0.025 0.000 0.993 176 Q CA 1.637 57.425 55.803 -0.025 0.000 0.862 176 Q CB -0.409 28.365 28.738 0.060 0.000 0.915 176 Q HN 0.530 nan 8.270 nan 0.000 0.416 177 I N -0.590 120.052 120.570 0.121 0.000 2.052 177 I HA -0.345 3.825 4.170 -0.000 0.000 0.235 177 I C 2.341 178.536 176.117 0.129 0.000 1.046 177 I CA 1.430 62.876 61.300 0.244 0.000 1.308 177 I CB -0.601 37.526 38.000 0.211 0.000 1.031 177 I HN 0.165 nan 8.210 nan 0.000 0.395 178 V N 0.789 120.708 119.914 0.008 0.000 2.380 178 V HA -0.340 3.780 4.120 -0.000 0.000 0.251 178 V C 2.504 178.506 176.094 -0.154 0.000 1.063 178 V CA 2.282 64.563 62.300 -0.032 0.000 1.055 178 V CB -0.486 31.306 31.823 -0.051 0.000 0.657 178 V HN 0.534 nan 8.190 nan 0.000 0.455 179 A N 0.009 122.617 122.820 -0.353 0.000 1.855 179 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 179 A C 1.900 179.341 177.584 -0.239 0.000 1.191 179 A CA 2.215 53.993 52.037 -0.433 0.000 0.613 179 A CB -0.715 17.980 19.000 -0.508 0.000 0.829 179 A HN 0.745 nan 8.150 nan 0.000 0.442 180 N N -2.549 115.953 118.700 -0.329 0.000 2.356 180 N HA 0.168 4.908 4.740 -0.000 0.000 0.178 180 N C -0.953 174.119 175.510 -0.731 0.000 1.075 180 N CA 0.202 52.910 53.050 -0.570 0.000 0.889 180 N CB 0.314 38.320 38.487 -0.801 0.000 0.999 180 N HN 0.550 nan 8.380 nan 0.000 0.464 181 Y N -0.095 120.211 120.300 0.010 0.000 2.406 181 Y HA 0.528 5.078 4.550 -0.000 0.000 0.340 181 Y C 0.738 176.660 175.900 0.038 0.000 0.975 181 Y CA -1.606 56.512 58.100 0.030 0.000 1.056 181 Y CB 1.006 39.486 38.460 0.033 0.000 1.210 181 Y HN -0.178 nan 8.280 nan 0.000 0.448 182 G N 1.700 110.608 108.800 0.181 0.000 2.712 182 G HA2 0.362 4.322 3.960 -0.000 0.000 0.258 182 G HA3 0.362 4.322 3.960 -0.000 0.000 0.258 182 G C -1.379 173.598 174.900 0.127 0.000 1.241 182 G CA -0.217 44.970 45.100 0.145 0.000 0.923 182 G HN 0.511 nan 8.290 nan 0.000 0.548 183 L N 0.115 121.411 121.223 0.122 0.000 2.491 183 L HA 0.555 4.895 4.340 -0.000 0.000 0.267 183 L C -0.846 176.050 176.870 0.044 0.000 0.971 183 L CA -0.943 53.941 54.840 0.073 0.000 0.857 183 L CB 1.247 43.359 42.059 0.089 0.000 1.226 183 L HN 0.431 nan 8.230 nan 0.000 0.408 184 I N 4.759 125.303 120.570 -0.043 0.000 2.362 184 I HA 0.369 4.539 4.170 -0.000 0.000 0.289 184 I C -0.623 175.403 176.117 -0.151 0.000 0.994 184 I CA -0.525 60.705 61.300 -0.117 0.000 1.158 184 I CB 1.705 39.593 38.000 -0.187 0.000 1.315 184 I HN 0.648 nan 8.210 nan 0.000 0.451 185 C N 8.221 127.422 119.300 -0.165 0.000 2.316 185 C HA 0.639 5.099 4.460 -0.000 0.000 0.324 185 C C -0.089 174.780 174.990 -0.201 0.000 1.226 185 C CA -0.447 58.466 59.018 -0.175 0.000 1.450 185 C CB 0.388 28.038 27.740 -0.149 0.000 2.123 185 C HN 0.604 nan 8.230 nan 0.000 0.454 186 V N 5.995 125.787 119.914 -0.204 0.000 2.435 186 V HA 0.942 5.062 4.120 -0.000 0.000 0.290 186 V C -0.236 175.742 176.094 -0.194 0.000 1.030 186 V CA 0.310 62.488 62.300 -0.203 0.000 0.881 186 V CB 1.564 33.275 31.823 -0.185 0.000 0.983 186 V HN 0.925 nan 8.190 nan 0.000 0.445 187 T N 4.601 119.031 114.554 -0.206 0.000 2.853 187 T HA 0.444 4.793 4.350 -0.000 0.000 0.311 187 T C 0.433 174.994 174.700 -0.232 0.000 1.307 187 T CA -0.606 61.375 62.100 -0.198 0.000 1.019 187 T CB 2.187 70.948 68.868 -0.179 0.000 1.264 187 T HN 0.773 nan 8.240 nan 0.000 0.497 188 R N 0.666 121.047 120.500 -0.198 0.000 2.173 188 R HA 0.282 4.622 4.340 -0.000 0.000 0.208 188 R C 0.986 177.170 176.300 -0.193 0.000 1.035 188 R CA 0.559 56.535 56.100 -0.206 0.000 1.004 188 R CB -0.088 30.130 30.300 -0.137 0.000 0.917 188 R HN 0.657 nan 8.270 nan 0.000 0.462 189 A N 0.585 123.314 122.820 -0.152 0.000 3.168 189 A HA 0.310 4.630 4.320 -0.000 0.000 0.260 189 A C 1.049 178.565 177.584 -0.112 0.000 1.598 189 A CA 0.001 51.970 52.037 -0.112 0.000 1.285 189 A CB -0.023 18.928 19.000 -0.082 0.000 1.149 189 A HN 0.455 nan 8.150 nan 0.000 0.630 190 G N 1.399 110.111 108.800 -0.148 0.000 2.545 190 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.217 190 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.217 190 G C 1.440 176.311 174.900 -0.049 0.000 1.218 190 G CA 1.405 46.431 45.100 -0.122 0.000 0.787 190 G HN 0.663 nan 8.290 nan 0.000 0.571 191 N N 0.604 119.287 118.700 -0.028 0.000 2.005 191 N HA -0.164 4.576 4.740 -0.000 0.000 0.199 191 N C 1.906 177.434 175.510 0.030 0.000 1.054 191 N CA 2.069 55.124 53.050 0.009 0.000 0.864 191 N CB -0.256 38.237 38.487 0.011 0.000 1.063 191 N HN 0.227 nan 8.380 nan 0.000 0.428 192 D N -0.090 120.324 120.400 0.024 0.000 2.157 192 D HA -0.255 4.385 4.640 -0.000 0.000 0.191 192 D C 1.819 178.175 176.300 0.093 0.000 1.004 192 D CA 1.685 55.720 54.000 0.057 0.000 0.854 192 D CB -0.808 40.010 40.800 0.031 0.000 0.936 192 D HN 0.490 nan 8.370 nan 0.000 0.446 193 A N 0.384 123.225 122.820 0.034 0.000 1.917 193 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 193 A C 2.140 179.801 177.584 0.128 0.000 1.182 193 A CA 1.921 53.981 52.037 0.037 0.000 0.633 193 A CB -0.674 18.301 19.000 -0.042 0.000 0.819 193 A HN 0.281 nan 8.150 nan 0.000 0.448 194 Q N -1.037 118.823 119.800 0.100 0.000 2.123 194 Q HA -0.143 4.197 4.340 -0.000 0.000 0.199 194 Q C 2.208 178.323 176.000 0.191 0.000 0.966 194 Q CA 1.471 57.355 55.803 0.134 0.000 0.845 194 Q CB -0.115 28.676 28.738 0.089 0.000 0.907 194 Q HN 0.736 nan 8.270 nan 0.000 0.439 195 K N 0.421 120.923 120.400 0.169 0.000 1.991 195 K HA -0.217 4.103 4.320 -0.000 0.000 0.212 195 K C 1.857 178.607 176.600 0.249 0.000 1.049 195 K CA 1.446 57.858 56.287 0.208 0.000 0.932 195 K CB -0.314 32.277 32.500 0.153 0.000 0.717 195 K HN 0.075 nan 8.250 nan 0.000 0.441 196 F N 1.700 121.711 119.950 0.102 0.000 2.085 196 F HA -0.296 4.231 4.527 -0.000 0.000 0.299 196 F C 1.873 177.736 175.800 0.105 0.000 1.096 196 F CA 1.831 59.881 58.000 0.083 0.000 1.227 196 F CB -0.241 38.789 39.000 0.049 0.000 0.983 196 F HN 0.070 nan 8.300 nan 0.000 0.482 197 I N -1.154 119.632 120.570 0.361 0.000 2.142 197 I HA -0.356 3.814 4.170 -0.000 0.000 0.240 197 I C 2.322 178.571 176.117 0.221 0.000 1.078 197 I CA 1.815 63.293 61.300 0.296 0.000 1.343 197 I CB -0.762 37.415 38.000 0.295 0.000 1.046 197 I HN 0.274 nan 8.210 nan 0.000 0.405 198 Y N 1.953 122.329 120.300 0.126 0.000 2.139 198 Y HA -0.351 4.199 4.550 -0.000 0.000 0.282 198 Y C 2.286 178.129 175.900 -0.094 0.000 1.179 198 Y CA 2.052 60.165 58.100 0.022 0.000 1.161 198 Y CB -0.400 38.052 38.460 -0.014 0.000 0.970 198 Y HN 0.145 nan 8.280 nan 0.000 0.511 199 E N 0.668 120.712 120.200 -0.261 0.000 2.333 199 E HA -0.065 4.285 4.350 -0.000 0.000 0.198 199 E C 0.149 176.508 176.600 -0.401 0.000 1.007 199 E CA 0.819 56.970 56.400 -0.415 0.000 0.845 199 E CB -0.193 29.308 29.700 -0.333 0.000 0.766 199 E HN 0.335 nan 8.360 nan 0.000 0.507 200 S N -0.845 114.679 115.700 -0.292 0.000 2.561 200 S HA 0.243 4.713 4.470 -0.000 0.000 0.303 200 S C -0.025 174.540 174.600 -0.059 0.000 1.110 200 S CA -0.790 57.292 58.200 -0.196 0.000 1.034 200 S CB 1.622 64.706 63.200 -0.194 0.000 1.010 200 S HN -0.082 nan 8.310 nan 0.000 0.482 201 D N 3.083 123.446 120.400 -0.062 0.000 2.117 201 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 201 D C 1.943 178.300 176.300 0.094 0.000 0.987 201 D CA 1.211 55.225 54.000 0.023 0.000 0.829 201 D CB -0.175 40.615 40.800 -0.017 0.000 0.961 201 D HN 0.388 nan 8.370 nan 0.000 0.460 202 V N 0.794 120.743 119.914 0.058 0.000 2.255 202 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 202 V C 2.432 178.623 176.094 0.162 0.000 1.051 202 V CA 1.354 63.713 62.300 0.097 0.000 1.018 202 V CB -0.542 31.300 31.823 0.033 0.000 0.641 202 V HN 0.265 nan 8.190 nan 0.000 0.445 203 L N -1.695 119.609 121.223 0.136 0.000 1.994 203 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 203 L C 2.371 179.350 176.870 0.182 0.000 1.071 203 L CA 2.377 57.324 54.840 0.178 0.000 0.745 203 L CB -0.687 41.504 42.059 0.220 0.000 0.892 203 L HN 0.514 nan 8.230 nan 0.000 0.431 204 W N 1.501 122.810 121.300 0.015 0.000 2.321 204 W HA -0.273 4.387 4.660 0.000 0.000 0.306 204 W C 2.770 179.269 176.519 -0.033 0.000 1.217 204 W CA 2.022 59.367 57.345 -0.001 0.000 1.257 204 W CB -0.114 29.327 29.460 -0.031 0.000 1.145 204 W HN -0.001 nan 8.180 nan 0.000 0.509 205 K N -0.836 119.586 120.400 0.037 0.000 2.113 205 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 205 K C 0.603 176.905 176.600 -0.497 0.000 1.047 205 K CA 1.911 58.038 56.287 -0.267 0.000 0.928 205 K CB -0.507 31.843 32.500 -0.250 0.000 0.716 205 K HN 0.300 nan 8.250 nan 0.000 0.446 206 H N -0.403 118.596 119.070 -0.117 0.000 2.524 206 H HA 0.133 4.689 4.556 -0.000 0.000 0.299 206 H C 1.206 176.454 175.328 -0.133 0.000 1.074 206 H CA -0.229 55.753 56.048 -0.111 0.000 1.115 206 H CB 0.445 30.179 29.762 -0.048 0.000 1.522 206 H HN 0.256 nan 8.280 nan 0.000 0.543 207 R N 0.191 120.586 120.500 -0.176 0.000 2.159 207 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 207 R C 1.606 177.801 176.300 -0.176 0.000 1.131 207 R CA 1.632 57.629 56.100 -0.172 0.000 0.982 207 R CB -0.443 29.670 30.300 -0.312 0.000 0.868 207 R HN 0.292 nan 8.270 nan 0.000 0.453 208 S N -0.009 115.585 115.700 -0.177 0.000 2.547 208 S HA -0.020 4.450 4.470 -0.000 0.000 0.235 208 S C 1.183 175.733 174.600 -0.084 0.000 0.980 208 S CA 0.649 58.764 58.200 -0.142 0.000 0.941 208 S CB -0.118 63.024 63.200 -0.096 0.000 0.763 208 S HN 0.382 nan 8.310 nan 0.000 0.532 209 N N 0.643 119.330 118.700 -0.022 0.000 2.204 209 N HA 0.401 5.141 4.740 -0.000 0.000 0.219 209 N C -0.780 174.799 175.510 0.116 0.000 1.151 209 N CA 0.024 53.139 53.050 0.109 0.000 0.867 209 N CB 0.551 39.111 38.487 0.121 0.000 1.043 209 N HN 0.479 nan 8.380 nan 0.000 0.516 210 I N 1.031 121.554 120.570 -0.078 0.000 2.436 210 I HA 0.248 4.418 4.170 -0.000 0.000 0.289 210 I C -0.558 175.456 176.117 -0.173 0.000 1.010 210 I CA -0.561 60.745 61.300 0.010 0.000 1.098 210 I CB 1.580 39.597 38.000 0.028 0.000 1.266 210 I HN -0.087 nan 8.210 nan 0.000 0.434 211 H N 5.347 124.392 119.070 -0.041 0.000 2.547 211 H HA 0.422 4.978 4.556 -0.000 0.000 0.342 211 H C -0.941 174.264 175.328 -0.204 0.000 1.048 211 H CA -0.836 55.156 56.048 -0.093 0.000 1.204 211 H CB 2.970 32.661 29.762 -0.118 0.000 1.493 211 H HN 0.204 nan 8.280 nan 0.000 0.511 212 V N 4.454 124.329 119.914 -0.065 0.000 2.370 212 V HA 0.119 4.239 4.120 -0.000 0.000 0.279 212 V C 0.127 176.110 176.094 -0.185 0.000 1.029 212 V CA -0.632 61.598 62.300 -0.118 0.000 0.870 212 V CB 1.428 33.215 31.823 -0.061 0.000 0.984 212 V HN 0.461 nan 8.190 nan 0.000 0.451 213 V N 5.081 124.839 119.914 -0.260 0.000 2.398 213 V HA 0.427 4.547 4.120 -0.000 0.000 0.286 213 V C 0.032 175.992 176.094 -0.224 0.000 1.026 213 V CA -1.043 61.101 62.300 -0.261 0.000 0.868 213 V CB 1.619 33.236 31.823 -0.343 0.000 0.982 213 V HN 0.806 nan 8.190 nan 0.000 0.443 214 N N 3.036 121.602 118.700 -0.223 0.000 2.458 214 N HA 0.182 4.922 4.740 -0.000 0.000 0.270 214 N C -0.043 175.140 175.510 -0.545 0.000 1.102 214 N CA -0.100 52.658 53.050 -0.486 0.000 0.967 214 N CB 1.089 39.152 38.487 -0.707 0.000 1.078 214 N HN 0.770 nan 8.380 nan 0.000 0.471 215 E N 2.232 122.113 120.200 -0.531 0.000 2.026 215 E HA 0.119 4.469 4.350 -0.000 0.000 0.253 215 E C -0.640 175.744 176.600 -0.361 0.000 1.056 215 E CA -0.624 55.575 56.400 -0.336 0.000 0.927 215 E CB 0.202 29.767 29.700 -0.225 0.000 1.172 215 E HN 0.433 nan 8.360 nan 0.000 0.445 216 W N 3.639 124.942 121.300 0.005 0.000 2.150 216 W HA 0.304 4.964 4.660 -0.000 0.000 0.341 216 W C 0.386 176.908 176.519 0.005 0.000 1.276 216 W CA -0.542 56.806 57.345 0.006 0.000 1.238 216 W CB 0.236 29.704 29.460 0.013 0.000 1.128 216 W HN 0.298 nan 8.180 nan 0.000 0.581 217 I N 0.951 121.649 120.570 0.214 0.000 8.155 217 I HA -0.201 3.969 4.170 -0.000 0.000 0.126 217 I C 0.166 176.314 176.117 0.052 0.000 1.850 217 I CA 0.053 61.420 61.300 0.111 0.000 2.041 217 I CB -1.262 36.797 38.000 0.099 0.000 3.776 217 I HN 0.664 nan 8.210 nan 0.000 0.170 218 A N 5.274 128.114 122.820 0.034 0.000 2.454 218 A HA 0.490 4.810 4.320 -0.000 0.000 0.260 218 A C 0.851 178.428 177.584 -0.011 0.000 1.106 218 A CA -0.109 51.927 52.037 -0.001 0.000 0.780 218 A CB 0.354 19.354 19.000 -0.001 0.000 1.044 218 A HN 0.723 nan 8.150 nan 0.000 0.498 219 N N 0.932 119.611 118.700 -0.036 0.000 2.129 219 N HA 0.013 4.752 4.740 -0.000 0.000 0.224 219 N C 0.612 176.089 175.510 -0.055 0.000 1.039 219 N CA 1.232 54.255 53.050 -0.046 0.000 1.101 219 N CB -0.194 38.248 38.487 -0.076 0.000 1.401 219 N HN 0.834 nan 8.380 nan 0.000 0.582 220 D N -0.859 119.490 120.400 -0.085 0.000 3.077 220 D HA -0.188 4.452 4.640 -0.000 0.000 0.212 220 D C -0.771 175.482 176.300 -0.078 0.000 1.125 220 D CA 0.264 54.213 54.000 -0.084 0.000 0.970 220 D CB -1.754 39.010 40.800 -0.061 0.000 1.110 220 D HN 0.385 nan 8.370 nan 0.000 0.419 221 I N 1.862 122.384 120.570 -0.080 0.000 2.472 221 I HA 0.032 4.202 4.170 -0.000 0.000 0.305 221 I C 1.089 177.155 176.117 -0.084 0.000 1.196 221 I CA 0.315 61.579 61.300 -0.061 0.000 1.613 221 I CB -0.302 37.676 38.000 -0.036 0.000 1.501 221 I HN 0.225 nan 8.210 nan 0.000 0.754 222 S N 2.733 118.385 115.700 -0.079 0.000 2.572 222 S HA 0.142 4.612 4.470 -0.000 0.000 0.279 222 S C 1.316 175.886 174.600 -0.051 0.000 1.341 222 S CA -0.549 57.604 58.200 -0.079 0.000 1.043 222 S CB 1.549 64.707 63.200 -0.069 0.000 0.887 222 S HN 0.511 nan 8.310 nan 0.000 0.516 223 S N 2.771 118.457 115.700 -0.023 0.000 2.359 223 S HA -0.143 4.327 4.470 -0.000 0.000 0.222 223 S C 2.050 176.591 174.600 -0.097 0.000 1.038 223 S CA 2.021 60.198 58.200 -0.039 0.000 1.051 223 S CB -1.220 61.971 63.200 -0.014 0.000 0.944 223 S HN 0.916 nan 8.310 nan 0.000 0.433 224 T N 2.551 117.061 114.554 -0.074 0.000 2.624 224 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 224 T C 1.774 176.423 174.700 -0.085 0.000 1.041 224 T CA 1.559 63.612 62.100 -0.078 0.000 1.159 224 T CB -0.396 68.440 68.868 -0.052 0.000 0.863 224 T HN 0.432 nan 8.240 nan 0.000 0.434 225 K N 0.237 120.596 120.400 -0.069 0.000 2.097 225 K HA 0.003 4.323 4.320 -0.000 0.000 0.206 225 K C 2.304 178.858 176.600 -0.076 0.000 1.049 225 K CA 1.060 57.311 56.287 -0.061 0.000 0.933 225 K CB -0.377 32.096 32.500 -0.045 0.000 0.717 225 K HN 0.314 nan 8.250 nan 0.000 0.442 226 I N 1.139 121.652 120.570 -0.095 0.000 2.179 226 I HA -0.288 3.881 4.170 -0.000 0.000 0.242 226 I C 2.517 178.523 176.117 -0.185 0.000 1.088 226 I CA 1.260 62.490 61.300 -0.117 0.000 1.357 226 I CB -0.065 37.872 38.000 -0.105 0.000 1.051 226 I HN 0.124 nan 8.210 nan 0.000 0.409 227 R N -0.007 120.320 120.500 -0.288 0.000 2.097 227 R HA -0.267 4.073 4.340 -0.000 0.000 0.236 227 R C 2.427 178.640 176.300 -0.146 0.000 1.135 227 R CA 2.000 57.886 56.100 -0.357 0.000 0.934 227 R CB -0.735 29.350 30.300 -0.358 0.000 0.846 227 R HN 0.369 nan 8.270 nan 0.000 0.431 228 R N 0.900 121.340 120.500 -0.099 0.000 2.112 228 R HA -0.219 4.121 4.340 -0.000 0.000 0.242 228 R C 2.231 178.508 176.300 -0.039 0.000 1.137 228 R CA 1.961 58.030 56.100 -0.052 0.000 0.944 228 R CB -0.434 29.840 30.300 -0.043 0.000 0.857 228 R HN 0.269 nan 8.270 nan 0.000 0.435 229 A N 1.509 124.301 122.820 -0.046 0.000 1.869 229 A HA -0.214 4.105 4.320 -0.000 0.000 0.218 229 A C 2.351 179.924 177.584 -0.018 0.000 1.203 229 A CA 1.849 53.868 52.037 -0.030 0.000 0.638 229 A CB -0.919 18.061 19.000 -0.033 0.000 0.831 229 A HN 0.421 nan 8.150 nan 0.000 0.450 230 L N -1.477 119.733 121.223 -0.022 0.000 1.991 230 L HA -0.308 4.032 4.340 -0.000 0.000 0.221 230 L C 2.837 179.725 176.870 0.030 0.000 1.079 230 L CA 2.236 57.087 54.840 0.018 0.000 0.778 230 L CB -0.523 41.569 42.059 0.055 0.000 0.893 230 L HN 0.459 nan 8.230 nan 0.000 0.437 231 R N 0.022 120.539 120.500 0.027 0.000 2.154 231 R HA -0.186 4.154 4.340 -0.000 0.000 0.248 231 R C 1.875 178.184 176.300 0.016 0.000 1.155 231 R CA 1.552 57.669 56.100 0.029 0.000 0.979 231 R CB -0.030 30.281 30.300 0.019 0.000 0.869 231 R HN 0.385 nan 8.270 nan 0.000 0.452 232 R N -1.275 119.229 120.500 0.007 0.000 2.427 232 R HA 0.204 4.544 4.340 -0.000 0.000 0.262 232 R C 0.545 176.847 176.300 0.003 0.000 0.943 232 R CA 0.487 56.589 56.100 0.003 0.000 1.081 232 R CB 0.865 31.164 30.300 -0.002 0.000 1.166 232 R HN 0.310 nan 8.270 nan 0.000 0.534 233 G N 1.883 110.687 108.800 0.007 0.000 2.246 233 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.273 233 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.273 233 G C 0.523 175.422 174.900 -0.001 0.000 1.055 233 G CA 0.193 45.296 45.100 0.005 0.000 0.851 233 G HN 0.197 nan 8.290 nan 0.000 0.500 234 Q N -0.043 119.754 119.800 -0.004 0.000 1.506 234 Q HA 0.365 4.705 4.340 -0.000 0.000 0.553 234 Q C 2.313 178.302 176.000 -0.017 0.000 0.912 234 Q CA 1.560 57.358 55.803 -0.009 0.000 0.898 234 Q CB -0.473 28.259 28.738 -0.011 0.000 1.064 234 Q HN 0.806 nan 8.270 nan 0.000 0.369 235 S N -2.418 113.266 115.700 -0.027 0.000 2.961 235 S HA 0.163 4.633 4.470 -0.000 0.000 0.253 235 S C 1.080 175.637 174.600 -0.072 0.000 1.029 235 S CA 0.479 58.648 58.200 -0.052 0.000 1.087 235 S CB 0.160 63.322 63.200 -0.063 0.000 0.932 235 S HN 0.442 nan 8.310 nan 0.000 0.418 236 I N 0.812 121.350 120.570 -0.053 0.000 3.899 236 I HA -0.307 3.863 4.170 -0.000 0.000 0.144 236 I C 0.462 176.524 176.117 -0.093 0.000 0.379 236 I CA 1.455 62.726 61.300 -0.048 0.000 1.237 236 I CB -0.655 37.328 38.000 -0.027 0.000 1.087 236 I HN 0.499 nan 8.210 nan 0.000 0.213 237 R N 1.334 121.706 120.500 -0.214 0.000 2.486 237 R HA -0.036 4.304 4.340 -0.000 0.000 0.303 237 R C 0.271 176.273 176.300 -0.496 0.000 0.958 237 R CA 1.074 56.886 56.100 -0.479 0.000 1.077 237 R CB 0.121 29.927 30.300 -0.823 0.000 0.921 237 R HN 0.328 nan 8.270 nan 0.000 0.406 238 Y N 0.761 121.077 120.300 0.028 0.000 4.679 238 Y HA -0.272 4.278 4.550 -0.000 0.000 0.306 238 Y C 0.551 176.466 175.900 0.025 0.000 0.935 238 Y CA 0.656 58.772 58.100 0.026 0.000 1.582 238 Y CB -1.839 36.634 38.460 0.022 0.000 0.884 238 Y HN 0.582 nan 8.280 nan 0.000 0.411 239 L N -0.534 120.766 121.223 0.128 0.000 2.513 239 L HA 0.326 4.665 4.340 -0.000 0.000 0.222 239 L C 0.606 177.522 176.870 0.075 0.000 1.096 239 L CA 0.582 55.474 54.840 0.086 0.000 0.857 239 L CB 0.241 42.328 42.059 0.047 0.000 1.026 239 L HN 0.002 nan 8.230 nan 0.000 0.469 240 V N -3.997 115.961 119.914 0.073 0.000 3.130 240 V HA 0.538 4.658 4.120 -0.000 0.000 0.310 240 V C -2.732 173.408 176.094 0.078 0.000 1.158 240 V CA -2.549 59.796 62.300 0.075 0.000 1.029 240 V CB 1.275 33.136 31.823 0.064 0.000 1.057 240 V HN -0.208 nan 8.190 nan 0.000 0.436 241 P HA 0.217 nan 4.420 nan 0.000 0.268 241 P C -0.242 177.095 177.300 0.061 0.000 1.204 241 P CA 0.093 63.233 63.100 0.067 0.000 0.768 241 P CB 0.474 32.203 31.700 0.048 0.000 0.842 242 D N 2.587 123.027 120.400 0.066 0.000 2.204 242 D HA -0.248 4.392 4.640 -0.000 0.000 0.189 242 D C 1.794 178.129 176.300 0.059 0.000 1.006 242 D CA 1.630 55.664 54.000 0.057 0.000 0.855 242 D CB -0.889 39.948 40.800 0.062 0.000 0.946 242 D HN 0.350 nan 8.370 nan 0.000 0.448 243 L N 0.409 121.666 121.223 0.057 0.000 2.081 243 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 243 L C 2.454 179.378 176.870 0.090 0.000 1.080 243 L CA 0.837 55.717 54.840 0.066 0.000 0.754 243 L CB -0.921 41.166 42.059 0.047 0.000 0.893 243 L HN 0.059 nan 8.230 nan 0.000 0.433 244 V N -0.282 119.672 119.914 0.068 0.000 2.237 244 V HA -0.342 3.778 4.120 -0.000 0.000 0.245 244 V C 2.554 178.722 176.094 0.122 0.000 1.046 244 V CA 2.147 64.494 62.300 0.078 0.000 1.007 244 V CB -0.875 30.981 31.823 0.054 0.000 0.638 244 V HN 0.524 nan 8.190 nan 0.000 0.445 245 Q N 0.395 120.246 119.800 0.086 0.000 2.029 245 Q HA -0.337 4.003 4.340 -0.000 0.000 0.209 245 Q C 2.250 178.308 176.000 0.096 0.000 0.999 245 Q CA 2.790 58.638 55.803 0.075 0.000 0.857 245 Q CB -0.243 28.509 28.738 0.025 0.000 0.926 245 Q HN 0.791 nan 8.270 nan 0.000 0.415 246 E N -0.558 119.695 120.200 0.088 0.000 2.058 246 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 246 E C 1.850 178.520 176.600 0.116 0.000 0.997 246 E CA 1.470 57.922 56.400 0.086 0.000 0.801 246 E CB -0.437 29.307 29.700 0.073 0.000 0.746 246 E HN 0.479 nan 8.360 nan 0.000 0.450 247 Y N 1.377 121.683 120.300 0.010 0.000 2.256 247 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 247 Y C 1.860 177.748 175.900 -0.020 0.000 1.155 247 Y CA 1.281 59.353 58.100 -0.047 0.000 1.203 247 Y CB 0.021 38.424 38.460 -0.096 0.000 0.980 247 Y HN 0.002 nan 8.280 nan 0.000 0.530 248 I N 0.412 121.126 120.570 0.240 0.000 2.193 248 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 248 I C 2.451 178.631 176.117 0.105 0.000 1.084 248 I CA 1.933 63.352 61.300 0.198 0.000 1.365 248 I CB -0.788 37.339 38.000 0.212 0.000 1.064 248 I HN 0.382 nan 8.210 nan 0.000 0.410 249 E N 1.721 121.971 120.200 0.083 0.000 2.153 249 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 249 E C 1.061 177.684 176.600 0.038 0.000 0.988 249 E CA 1.047 57.478 56.400 0.052 0.000 0.811 249 E CB -0.139 29.582 29.700 0.035 0.000 0.746 249 E HN 0.248 nan 8.360 nan 0.000 0.466 250 K N 0.071 120.505 120.400 0.057 0.000 2.180 250 K HA 0.156 4.476 4.320 -0.000 0.000 0.250 250 K C -1.280 175.403 176.600 0.137 0.000 1.135 250 K CA 0.013 56.329 56.287 0.049 0.000 1.037 250 K CB 0.204 32.746 32.500 0.070 0.000 1.624 250 K HN 0.284 nan 8.250 nan 0.000 0.382 251 H N -0.353 118.630 119.070 -0.145 0.000 1.916 251 H HA -0.087 4.469 4.556 -0.000 0.000 0.117 251 H C -0.766 174.495 175.328 -0.111 0.000 0.684 251 H CA -0.339 55.611 56.048 -0.163 0.000 0.461 251 H CB -0.807 28.761 29.762 -0.324 0.000 0.382 251 H HN 0.617 nan 8.280 nan 0.000 0.238 252 N N 1.939 120.647 118.700 0.013 0.000 2.759 252 N HA -0.230 4.510 4.740 -0.000 0.000 0.277 252 N C 0.856 176.336 175.510 -0.049 0.000 0.982 252 N CA 0.490 53.539 53.050 -0.003 0.000 0.833 252 N CB -0.325 38.153 38.487 -0.015 0.000 0.927 252 N HN 0.426 nan 8.380 nan 0.000 0.573 253 L N -0.369 120.796 121.223 -0.096 0.000 2.093 253 L HA -0.113 4.226 4.340 -0.000 0.000 0.208 253 L C 0.282 176.849 176.870 -0.505 0.000 1.085 253 L CA 1.293 55.915 54.840 -0.363 0.000 0.755 253 L CB -0.058 41.692 42.059 -0.514 0.000 0.904 253 L HN 0.324 nan 8.230 nan 0.000 0.435 254 Y N -1.180 119.098 120.300 -0.036 0.000 2.331 254 Y HA 0.181 4.731 4.550 -0.000 0.000 0.338 254 Y C 0.969 176.854 175.900 -0.026 0.000 0.976 254 Y CA -0.360 57.719 58.100 -0.036 0.000 1.137 254 Y CB 1.542 39.988 38.460 -0.023 0.000 1.172 254 Y HN -0.071 nan 8.280 nan 0.000 0.478 255 S N -0.249 115.509 115.700 0.097 0.000 3.313 255 S HA 0.231 4.701 4.470 -0.000 0.000 0.247 255 S C 0.891 175.518 174.600 0.045 0.000 1.058 255 S CA 0.597 58.826 58.200 0.049 0.000 0.794 255 S CB 0.383 63.589 63.200 0.009 0.000 0.842 255 S HN 0.949 nan 8.310 nan 0.000 0.526 256 S N 0.721 116.445 115.700 0.040 0.000 1.276 256 S HA -0.198 4.272 4.470 -0.000 0.000 0.252 256 S C 1.204 175.813 174.600 0.014 0.000 0.626 256 S CA 0.868 59.083 58.200 0.026 0.000 0.960 256 S CB -1.614 61.596 63.200 0.017 0.000 0.898 256 S HN 0.533 nan 8.310 nan 0.000 0.487 257 E N 3.242 123.447 120.200 0.008 0.000 2.085 257 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 257 E C 1.879 178.479 176.600 -0.001 0.000 0.994 257 E CA 2.703 59.103 56.400 0.000 0.000 0.801 257 E CB -0.484 29.214 29.700 -0.004 0.000 0.743 257 E HN 0.883 nan 8.360 nan 0.000 0.453 258 S N -0.139 115.562 115.700 0.001 0.000 2.368 258 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 258 S C 2.072 176.685 174.600 0.022 0.000 1.029 258 S CA 1.142 59.341 58.200 -0.002 0.000 0.988 258 S CB -0.454 62.737 63.200 -0.014 0.000 0.838 258 S HN 0.271 nan 8.310 nan 0.000 0.462 259 E N 1.470 121.693 120.200 0.038 0.000 2.265 259 E HA -0.082 4.268 4.350 -0.000 0.000 0.196 259 E C 1.020 177.624 176.600 0.007 0.000 0.996 259 E CA 0.934 57.352 56.400 0.031 0.000 0.832 259 E CB -0.319 29.397 29.700 0.028 0.000 0.756 259 E HN 0.501 nan 8.360 nan 0.000 0.491 260 D N -0.313 120.087 120.400 0.001 0.000 2.312 260 D HA -0.041 4.599 4.640 -0.000 0.000 0.211 260 D C 0.176 176.467 176.300 -0.015 0.000 0.964 260 D CA 0.355 54.350 54.000 -0.008 0.000 0.877 260 D CB 0.025 40.820 40.800 -0.007 0.000 0.924 260 D HN 0.015 nan 8.370 nan 0.000 0.515 261 R N 1.269 121.762 120.500 -0.012 0.000 2.583 261 R HA -0.034 4.306 4.340 -0.000 0.000 0.274 261 R C 0.156 176.436 176.300 -0.033 0.000 0.998 261 R CA 0.265 56.354 56.100 -0.018 0.000 1.081 261 R CB 0.142 30.434 30.300 -0.013 0.000 0.940 261 R HN 0.052 nan 8.270 nan 0.000 0.413 262 N N 0.696 119.372 118.700 -0.040 0.000 2.780 262 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 262 N C -0.662 174.806 175.510 -0.069 0.000 1.102 262 N CA 1.162 54.175 53.050 -0.062 0.000 0.697 262 N CB -1.075 37.359 38.487 -0.088 0.000 1.028 262 N HN 0.738 nan 8.380 nan 0.000 0.554 263 A N 0.041 122.831 122.820 -0.051 0.000 2.711 263 A HA 0.484 4.804 4.320 -0.000 0.000 0.242 263 A C 1.198 178.750 177.584 -0.054 0.000 1.607 263 A CA 0.733 52.740 52.037 -0.050 0.000 1.370 263 A CB -0.534 18.445 19.000 -0.036 0.000 0.934 263 A HN 0.564 nan 8.150 nan 0.000 0.628 264 G N -0.383 108.375 108.800 -0.070 0.000 2.460 264 G HA2 0.497 4.457 3.960 -0.000 0.000 0.299 264 G HA3 0.497 4.457 3.960 -0.000 0.000 0.299 264 G C -0.530 174.314 174.900 -0.093 0.000 1.592 264 G CA -0.040 45.018 45.100 -0.069 0.000 1.008 264 G HN 1.043 nan 8.290 nan 0.000 0.513 265 V N 1.828 121.680 119.914 -0.103 0.000 3.673 265 V HA -0.259 3.861 4.120 -0.000 0.000 0.512 265 V C 1.061 177.045 176.094 -0.183 0.000 0.682 265 V CA 0.981 63.206 62.300 -0.125 0.000 2.054 265 V CB -1.361 30.405 31.823 -0.095 0.000 2.469 265 V HN 1.430 nan 8.190 nan 0.000 0.511 266 I N 3.940 124.361 120.570 -0.250 0.000 3.322 266 I HA 0.526 4.696 4.170 -0.000 0.000 0.296 266 I C 1.205 177.099 176.117 -0.371 0.000 1.101 266 I CA -0.048 61.016 61.300 -0.394 0.000 1.166 266 I CB 0.782 38.450 38.000 -0.553 0.000 1.475 266 I HN 0.713 nan 8.210 nan 0.000 0.665 267 L N 2.000 122.909 121.223 -0.524 0.000 2.672 267 L HA 0.401 4.741 4.340 -0.000 0.000 0.236 267 L C 1.572 178.100 176.870 -0.571 0.000 1.186 267 L CA 0.699 55.252 54.840 -0.479 0.000 0.977 267 L CB -0.149 41.599 42.059 -0.517 0.000 1.203 267 L HN 0.785 nan 8.230 nan 0.000 0.448 268 A N 0.688 123.235 122.820 -0.455 0.000 1.878 268 A HA 0.216 4.536 4.320 -0.000 0.000 0.213 268 A C -0.564 176.941 177.584 -0.132 0.000 1.192 268 A CA 0.387 52.233 52.037 -0.317 0.000 0.619 268 A CB -1.538 17.318 19.000 -0.241 0.000 0.837 268 A HN 0.471 nan 8.150 nan 0.000 0.446 269 P HA 0.104 nan 4.420 nan 0.000 0.304 269 P C -0.822 176.468 177.300 -0.017 0.000 1.487 269 P CA 0.460 63.530 63.100 -0.049 0.000 0.753 269 P CB -1.087 30.577 31.700 -0.061 0.000 1.663 270 L N -3.913 117.315 121.223 0.009 0.000 3.040 270 L HA -0.153 4.187 4.340 -0.000 0.000 0.594 270 L C 0.252 177.157 176.870 0.059 0.000 1.002 270 L CA 0.984 55.861 54.840 0.060 0.000 1.305 270 L CB -2.517 39.576 42.059 0.056 0.000 1.539 270 L HN 0.304 nan 8.230 nan 0.000 0.746 271 Q N 0.000 119.860 119.800 0.101 0.000 2.315 271 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 271 Q CA 0.000 nan 55.803 nan 0.000 1.022 271 Q CB 0.000 nan 28.738 nan 0.000 1.108 271 Q HN 0.000 nan 8.270 nan 0.000 0.481