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 2wcv_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLKTISPLIS PELLKVLAEM GHGDEIIFSD AHFPAHSMGP QVIRADGLLV DATA SEQUENCE SDLLQAIIPL FELDSYAPPL VMMAAVEGDT LDPEVERRYR NALSLQAPCP DATA SEQUENCE DIIRINRFAF YERAQKAFAI VITGERAKYG NILLKKGVTP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 L N 2.897 124.126 121.223 0.011 0.000 2.371 2 L HA 0.635 4.975 4.340 0.000 0.000 0.262 2 L C -0.489 176.387 176.870 0.009 0.000 1.006 2 L CA -0.741 54.105 54.840 0.010 0.000 0.818 2 L CB 2.137 44.203 42.059 0.012 0.000 1.354 2 L HN 0.790 nan 8.230 nan 0.000 0.415 3 K N 0.321 120.726 120.400 0.008 0.000 2.237 3 K HA 0.327 4.647 4.320 0.000 0.000 0.270 3 K C 0.689 177.293 176.600 0.007 0.000 1.015 3 K CA 0.715 57.006 56.287 0.007 0.000 0.949 3 K CB 0.595 33.098 32.500 0.006 0.000 0.976 3 K HN 0.872 nan 8.250 nan 0.000 0.472 4 T N -1.428 113.130 114.554 0.006 0.000 6.974 4 T HA -0.209 4.141 4.350 0.000 0.000 0.287 4 T C -0.028 174.677 174.700 0.008 0.000 2.146 4 T CA 1.028 63.132 62.100 0.006 0.000 3.451 4 T CB -2.032 66.840 68.868 0.006 0.000 1.630 4 T HN 0.518 nan 8.240 nan 0.000 1.173 5 I N 1.157 121.732 120.570 0.009 0.000 2.582 5 I HA 0.527 4.698 4.170 0.000 0.000 0.292 5 I C 0.519 176.641 176.117 0.009 0.000 1.066 5 I CA -1.059 60.248 61.300 0.011 0.000 1.053 5 I CB 2.109 40.118 38.000 0.015 0.000 1.241 5 I HN 0.237 nan 8.210 nan 0.000 0.421 6 S N 6.989 122.694 115.700 0.007 0.000 2.546 6 S HA 0.131 4.601 4.470 0.000 0.000 0.290 6 S C -1.239 173.366 174.600 0.008 0.000 1.262 6 S CA -0.865 57.338 58.200 0.004 0.000 1.083 6 S CB 0.482 63.681 63.200 -0.003 0.000 0.859 6 S HN 0.460 nan 8.310 nan 0.000 0.495 7 P HA 0.005 nan 4.420 nan 0.000 0.242 7 P C 1.001 178.307 177.300 0.011 0.000 1.197 7 P CA 0.110 63.216 63.100 0.010 0.000 0.765 7 P CB 0.151 31.856 31.700 0.008 0.000 0.936 8 L N -0.394 120.834 121.223 0.009 0.000 2.313 8 L HA 0.055 4.395 4.340 0.000 0.000 0.214 8 L C 1.439 178.321 176.870 0.020 0.000 1.119 8 L CA 0.710 55.556 54.840 0.011 0.000 0.809 8 L CB -0.906 41.154 42.059 0.003 0.000 0.933 8 L HN -0.063 nan 8.230 nan 0.000 0.449 9 I N 0.112 120.695 120.570 0.022 0.000 2.337 9 I HA 0.075 4.245 4.170 0.000 0.000 0.291 9 I C 0.891 177.026 176.117 0.031 0.000 1.046 9 I CA -0.354 60.966 61.300 0.033 0.000 1.324 9 I CB 0.567 38.587 38.000 0.034 0.000 1.409 9 I HN 0.108 nan 8.210 nan 0.000 0.494 10 S N 6.658 122.378 115.700 0.032 0.000 2.579 10 S HA 0.202 4.673 4.470 0.000 0.000 0.275 10 S C -1.713 172.904 174.600 0.029 0.000 1.345 10 S CA -0.934 57.282 58.200 0.027 0.000 1.031 10 S CB 0.979 64.194 63.200 0.025 0.000 0.892 10 S HN 0.379 nan 8.310 nan 0.000 0.529 11 P HA -0.151 nan 4.420 nan 0.000 0.216 11 P C 1.489 178.809 177.300 0.032 0.000 1.157 11 P CA 1.530 64.646 63.100 0.027 0.000 0.880 11 P CB 0.027 31.741 31.700 0.023 0.000 0.791 12 E N -0.687 119.532 120.200 0.031 0.000 2.110 12 E HA -0.174 4.176 4.350 0.000 0.000 0.193 12 E C 1.742 178.368 176.600 0.043 0.000 0.988 12 E CA 0.876 57.297 56.400 0.035 0.000 0.804 12 E CB -1.148 28.569 29.700 0.027 0.000 0.745 12 E HN 0.021 nan 8.360 nan 0.000 0.458 13 L N -0.039 121.206 121.223 0.037 0.000 2.072 13 L HA 0.003 4.343 4.340 0.000 0.000 0.205 13 L C 2.075 178.976 176.870 0.052 0.000 1.079 13 L CA 1.446 56.309 54.840 0.038 0.000 0.752 13 L CB -0.512 41.568 42.059 0.036 0.000 0.906 13 L HN 0.250 nan 8.230 nan 0.000 0.436 14 L N -0.364 120.889 121.223 0.050 0.000 2.042 14 L HA -0.261 4.079 4.340 0.000 0.000 0.210 14 L C 2.691 179.596 176.870 0.058 0.000 1.076 14 L CA 1.778 56.650 54.840 0.053 0.000 0.749 14 L CB -0.639 41.446 42.059 0.043 0.000 0.893 14 L HN 0.339 nan 8.230 nan 0.000 0.432 15 K N 0.120 120.555 120.400 0.060 0.000 2.032 15 K HA -0.182 4.138 4.320 0.000 0.000 0.209 15 K C 2.014 178.673 176.600 0.100 0.000 1.048 15 K CA 1.787 58.117 56.287 0.071 0.000 0.927 15 K CB -0.076 32.465 32.500 0.068 0.000 0.712 15 K HN 0.091 nan 8.250 nan 0.000 0.441 16 V N 2.091 122.079 119.914 0.123 0.000 2.255 16 V HA -0.284 3.836 4.120 0.000 0.000 0.247 16 V C 2.449 178.568 176.094 0.042 0.000 1.051 16 V CA 1.811 64.229 62.300 0.197 0.000 1.018 16 V CB -0.434 31.510 31.823 0.203 0.000 0.641 16 V HN 0.338 nan 8.190 nan 0.000 0.445 17 L N 0.023 121.275 121.223 0.049 0.000 2.079 17 L HA -0.197 4.143 4.340 0.000 0.000 0.210 17 L C 2.628 179.534 176.870 0.059 0.000 1.081 17 L CA 1.642 56.533 54.840 0.086 0.000 0.752 17 L CB -0.735 41.407 42.059 0.138 0.000 0.896 17 L HN 0.392 nan 8.230 nan 0.000 0.433 18 A N -0.476 122.368 122.820 0.041 0.000 1.970 18 A HA -0.136 4.184 4.320 0.000 0.000 0.216 18 A C 2.141 179.722 177.584 -0.005 0.000 1.170 18 A CA 1.022 53.071 52.037 0.021 0.000 0.645 18 A CB -0.242 18.778 19.000 0.033 0.000 0.816 18 A HN 0.422 nan 8.150 nan 0.000 0.447 19 E N -0.487 119.719 120.200 0.010 0.000 2.152 19 E HA -0.011 4.339 4.350 0.000 0.000 0.192 19 E C 0.268 176.817 176.600 -0.086 0.000 0.983 19 E CA 0.050 56.480 56.400 0.050 0.000 0.818 19 E CB -0.179 29.669 29.700 0.246 0.000 0.758 19 E HN 0.602 nan 8.360 nan 0.000 0.467 20 M N 0.957 120.330 119.600 -0.379 0.000 2.250 20 M HA 0.036 4.516 4.480 0.000 0.000 0.337 20 M C 0.670 176.835 176.300 -0.225 0.000 1.161 20 M CA 0.231 55.195 55.300 -0.560 0.000 1.088 20 M CB 0.648 32.910 32.600 -0.563 0.000 1.639 20 M HN 0.015 nan 8.290 nan 0.000 0.447 21 G N 0.298 109.007 108.800 -0.151 0.000 3.075 21 G HA2 0.255 4.215 3.960 0.000 0.000 0.253 21 G HA3 0.255 4.215 3.960 0.000 0.000 0.253 21 G C -1.237 173.634 174.900 -0.048 0.000 1.353 21 G CA -0.613 44.443 45.100 -0.073 0.000 1.051 21 G HN 0.821 nan 8.290 nan 0.000 0.553 22 H N -0.364 118.624 119.070 -0.138 0.000 3.046 22 H HA 0.326 4.882 4.556 0.000 0.000 0.303 22 H C 1.413 176.673 175.328 -0.113 0.000 1.002 22 H CA 0.954 56.909 56.048 -0.156 0.000 1.460 22 H CB 0.113 29.756 29.762 -0.199 0.000 1.493 22 H HN 0.961 nan 8.280 nan 0.000 0.559 23 G N 4.401 113.083 108.800 -0.196 0.000 2.213 23 G HA2 -0.249 3.711 3.960 0.000 0.000 0.236 23 G HA3 -0.249 3.711 3.960 0.000 0.000 0.236 23 G C 0.036 174.898 174.900 -0.064 0.000 0.991 23 G CA 0.086 45.046 45.100 -0.233 0.000 0.629 23 G HN 0.654 nan 8.290 nan 0.000 0.517 24 D N 1.674 122.057 120.400 -0.028 0.000 2.414 24 D HA 0.426 5.066 4.640 0.000 0.000 0.242 24 D C 0.575 176.926 176.300 0.085 0.000 1.129 24 D CA 0.623 54.642 54.000 0.032 0.000 0.885 24 D CB 0.713 41.478 40.800 -0.059 0.000 1.198 24 D HN 0.578 nan 8.370 nan 0.000 0.437 25 E N 0.793 121.064 120.200 0.118 0.000 2.212 25 E HA 0.607 4.957 4.350 0.000 0.000 0.268 25 E C -0.493 176.176 176.600 0.116 0.000 0.902 25 E CA -0.734 55.735 56.400 0.116 0.000 0.779 25 E CB 2.694 32.430 29.700 0.060 0.000 1.172 25 E HN 0.321 nan 8.360 nan 0.000 0.409 26 I N 2.967 123.580 120.570 0.072 0.000 2.582 26 I HA 0.432 4.602 4.170 0.000 0.000 0.292 26 I C -1.484 174.584 176.117 -0.081 0.000 1.066 26 I CA -0.774 60.506 61.300 -0.033 0.000 1.053 26 I CB 1.218 39.139 38.000 -0.132 0.000 1.241 26 I HN 0.514 nan 8.210 nan 0.000 0.421 27 I N 7.012 127.478 120.570 -0.174 0.000 2.404 27 I HA 0.324 4.494 4.170 0.000 0.000 0.293 27 I C -1.262 174.669 176.117 -0.311 0.000 0.992 27 I CA -0.465 60.758 61.300 -0.128 0.000 1.149 27 I CB 1.416 39.374 38.000 -0.069 0.000 1.315 27 I HN 0.398 nan 8.210 nan 0.000 0.446 28 F N 4.732 124.615 119.950 -0.110 0.000 2.347 28 F HA 0.313 4.840 4.527 0.000 0.000 0.366 28 F C 0.706 176.409 175.800 -0.162 0.000 1.107 28 F CA -0.482 57.434 58.000 -0.141 0.000 1.058 28 F CB 1.473 40.358 39.000 -0.191 0.000 1.236 28 F HN 0.402 nan 8.300 nan 0.000 0.456 29 S N 0.847 116.506 115.700 -0.068 0.000 2.722 29 S HA 0.638 5.108 4.470 0.000 0.000 0.292 29 S C -0.598 173.990 174.600 -0.020 0.000 1.135 29 S CA -1.014 57.084 58.200 -0.169 0.000 1.003 29 S CB 1.577 64.549 63.200 -0.379 0.000 1.067 29 S HN 0.497 nan 8.310 nan 0.000 0.546 30 D N 0.243 120.647 120.400 0.006 0.000 2.411 30 D HA 0.509 5.149 4.640 0.000 0.000 0.251 30 D C 1.224 177.532 176.300 0.012 0.000 1.201 30 D CA -0.336 53.686 54.000 0.037 0.000 0.996 30 D CB 0.258 41.100 40.800 0.071 0.000 1.101 30 D HN 0.588 nan 8.370 nan 0.000 0.504 31 A N -0.486 122.250 122.820 -0.141 0.000 2.125 31 A HA -0.188 4.132 4.320 0.000 0.000 0.219 31 A C 1.447 178.881 177.584 -0.251 0.000 1.156 31 A CA 1.033 52.929 52.037 -0.235 0.000 0.671 31 A CB -0.804 17.979 19.000 -0.361 0.000 0.794 31 A HN 0.654 nan 8.150 nan 0.000 0.459 32 H N -2.817 116.316 119.070 0.105 0.000 2.575 32 H HA 0.155 4.711 4.556 0.000 0.000 0.267 32 H C -0.095 175.326 175.328 0.154 0.000 0.966 32 H CA -0.516 55.587 56.048 0.092 0.000 1.165 32 H CB -0.196 29.588 29.762 0.036 0.000 1.433 32 H HN 0.480 nan 8.280 nan 0.000 0.544 33 F N 5.255 125.271 119.950 0.110 0.000 2.572 33 F HA 0.125 4.652 4.527 0.000 0.000 0.370 33 F C -1.573 174.291 175.800 0.107 0.000 1.103 33 F CA -2.616 55.464 58.000 0.133 0.000 1.286 33 F CB 0.944 40.021 39.000 0.129 0.000 1.105 33 F HN -0.099 nan 8.300 nan 0.000 0.583 34 P HA 0.106 nan 4.420 nan 0.000 0.225 34 P C 0.183 177.238 177.300 -0.409 0.000 1.768 34 P CA 0.369 63.235 63.100 -0.389 0.000 0.943 34 P CB -0.063 31.342 31.700 -0.491 0.000 1.936 35 A N 1.154 123.888 122.820 -0.143 0.000 1.917 35 A HA -0.224 4.096 4.320 0.000 0.000 0.219 35 A C 1.901 179.399 177.584 -0.145 0.000 1.182 35 A CA 1.348 53.382 52.037 -0.005 0.000 0.633 35 A CB -1.408 17.634 19.000 0.069 0.000 0.819 35 A HN 0.420 nan 8.150 nan 0.000 0.448 36 H N -0.146 118.910 119.070 -0.023 0.000 2.555 36 H HA 0.017 4.573 4.556 -0.000 0.000 0.269 36 H C 1.857 177.152 175.328 -0.056 0.000 0.988 36 H CA 1.220 57.251 56.048 -0.029 0.000 1.178 36 H CB 0.063 29.811 29.762 -0.024 0.000 1.373 36 H HN 0.689 nan 8.280 nan 0.000 0.588 37 S N -0.708 114.983 115.700 -0.016 0.000 2.539 37 S HA 0.070 4.540 4.470 0.000 0.000 0.221 37 S C 1.762 176.312 174.600 -0.085 0.000 0.987 37 S CA -0.288 57.876 58.200 -0.059 0.000 0.929 37 S CB 0.174 63.309 63.200 -0.108 0.000 0.832 37 S HN 0.033 nan 8.310 nan 0.000 0.492 38 M N 1.322 120.876 119.600 -0.078 0.000 2.236 38 M HA 0.250 4.730 4.480 0.000 0.000 0.266 38 M C 2.057 178.349 176.300 -0.012 0.000 1.070 38 M CA 1.662 56.938 55.300 -0.039 0.000 1.137 38 M CB -1.456 31.159 32.600 0.025 0.000 1.378 38 M HN 0.653 nan 8.290 nan 0.000 0.426 39 G N -0.397 108.394 108.800 -0.014 0.000 3.131 39 G HA2 -0.113 3.847 3.960 0.000 0.000 0.198 39 G HA3 -0.113 3.847 3.960 0.000 0.000 0.198 39 G C -1.936 172.950 174.900 -0.024 0.000 1.435 39 G CA -0.303 44.788 45.100 -0.015 0.000 1.016 39 G HN 0.397 nan 8.290 nan 0.000 0.499 40 P HA 0.292 nan 4.420 nan 0.000 0.272 40 P C 0.006 177.273 177.300 -0.056 0.000 1.240 40 P CA -0.058 63.012 63.100 -0.050 0.000 0.791 40 P CB 0.365 32.042 31.700 -0.038 0.000 0.978 41 Q N 0.374 120.128 119.800 -0.076 0.000 2.333 41 Q HA 0.146 4.486 4.340 0.000 0.000 0.299 41 Q C -1.137 174.822 176.000 -0.069 0.000 1.067 41 Q CA 0.045 55.810 55.803 -0.064 0.000 0.943 41 Q CB 0.296 28.990 28.738 -0.073 0.000 1.233 41 Q HN 0.205 nan 8.270 nan 0.000 0.401 42 V N 5.980 125.850 119.914 -0.074 0.000 2.555 42 V HA 0.492 4.612 4.120 0.000 0.000 0.302 42 V C -0.168 175.887 176.094 -0.065 0.000 1.038 42 V CA -0.687 61.537 62.300 -0.127 0.000 0.887 42 V CB 1.681 33.304 31.823 -0.332 0.000 0.991 42 V HN 0.725 nan 8.190 nan 0.000 0.434 43 I N 4.803 125.329 120.570 -0.073 0.000 2.436 43 I HA 0.536 4.706 4.170 0.000 0.000 0.289 43 I C -0.196 175.907 176.117 -0.024 0.000 1.010 43 I CA -0.802 60.477 61.300 -0.034 0.000 1.098 43 I CB 1.771 39.744 38.000 -0.046 0.000 1.266 43 I HN 0.446 nan 8.210 nan 0.000 0.434 44 R N 4.887 125.398 120.500 0.018 0.000 2.349 44 R HA 0.647 4.987 4.340 0.000 0.000 0.299 44 R C -0.231 176.085 176.300 0.026 0.000 1.027 44 R CA -0.545 55.576 56.100 0.035 0.000 0.958 44 R CB 1.427 31.765 30.300 0.063 0.000 1.047 44 R HN 0.754 nan 8.270 nan 0.000 0.468 45 A N 2.601 125.438 122.820 0.028 0.000 3.234 45 A HA 0.164 4.484 4.320 0.000 0.000 0.247 45 A C 0.313 177.913 177.584 0.027 0.000 0.938 45 A CA -0.532 51.523 52.037 0.030 0.000 1.039 45 A CB 0.144 19.169 19.000 0.042 0.000 1.197 45 A HN 0.623 nan 8.150 nan 0.000 0.498 46 D N 0.765 121.180 120.400 0.025 0.000 2.221 46 D HA -0.143 4.497 4.640 0.000 0.000 0.204 46 D C 1.672 177.980 176.300 0.013 0.000 0.982 46 D CA 1.895 55.906 54.000 0.018 0.000 0.857 46 D CB 0.206 41.017 40.800 0.019 0.000 0.934 46 D HN 0.596 nan 8.370 nan 0.000 0.475 47 G N -0.184 108.625 108.800 0.015 0.000 3.042 47 G HA2 0.249 4.209 3.960 0.000 0.000 0.212 47 G HA3 0.249 4.209 3.960 0.000 0.000 0.212 47 G C 0.669 175.576 174.900 0.013 0.000 1.166 47 G CA -0.123 44.984 45.100 0.013 0.000 0.767 47 G HN 0.112 nan 8.290 nan 0.000 0.546 48 L N 0.447 121.679 121.223 0.016 0.000 2.303 48 L HA 0.539 4.879 4.340 0.000 0.000 0.266 48 L C -0.394 176.486 176.870 0.016 0.000 1.011 48 L CA -1.238 53.610 54.840 0.014 0.000 0.818 48 L CB 1.922 43.991 42.059 0.017 0.000 1.326 48 L HN -0.168 nan 8.230 nan 0.000 0.435 49 L N 0.716 121.946 121.223 0.012 0.000 2.352 49 L HA 0.306 4.646 4.340 0.000 0.000 0.269 49 L C 1.222 178.083 176.870 -0.014 0.000 1.034 49 L CA -0.290 54.563 54.840 0.022 0.000 0.806 49 L CB 1.712 43.794 42.059 0.039 0.000 1.244 49 L HN 0.387 nan 8.230 nan 0.000 0.447 50 V N 1.139 121.038 119.914 -0.026 0.000 2.332 50 V HA -0.257 3.863 4.120 0.000 0.000 0.248 50 V C 2.372 178.264 176.094 -0.336 0.000 1.055 50 V CA 2.122 64.298 62.300 -0.207 0.000 1.038 50 V CB -0.493 31.102 31.823 -0.379 0.000 0.651 50 V HN 1.006 nan 8.190 nan 0.000 0.450 51 S N -0.101 115.493 115.700 -0.175 0.000 2.400 51 S HA -0.252 4.218 4.470 0.000 0.000 0.232 51 S C 1.608 176.135 174.600 -0.122 0.000 1.025 51 S CA 1.585 59.715 58.200 -0.117 0.000 0.993 51 S CB -0.541 62.707 63.200 0.079 0.000 0.808 51 S HN 0.606 nan 8.310 nan 0.000 0.478 52 D N 1.712 122.060 120.400 -0.087 0.000 2.084 52 D HA -0.017 4.623 4.640 0.000 0.000 0.194 52 D C 1.916 178.144 176.300 -0.120 0.000 0.990 52 D CA 0.811 54.767 54.000 -0.072 0.000 0.826 52 D CB -0.547 40.231 40.800 -0.036 0.000 0.971 52 D HN 0.240 nan 8.370 nan 0.000 0.453 53 L N 0.477 121.605 121.223 -0.159 0.000 2.046 53 L HA -0.128 4.212 4.340 0.000 0.000 0.208 53 L C 2.284 178.912 176.870 -0.404 0.000 1.077 53 L CA 0.984 55.693 54.840 -0.219 0.000 0.747 53 L CB -0.788 41.179 42.059 -0.154 0.000 0.896 53 L HN 0.031 nan 8.230 nan 0.000 0.432 54 L N -0.800 120.116 121.223 -0.511 0.000 2.012 54 L HA -0.264 4.076 4.340 0.000 0.000 0.210 54 L C 2.625 179.329 176.870 -0.277 0.000 1.073 54 L CA 1.810 56.348 54.840 -0.503 0.000 0.748 54 L CB -0.990 40.794 42.059 -0.457 0.000 0.891 54 L HN 0.466 nan 8.230 nan 0.000 0.431 55 Q N -1.441 118.248 119.800 -0.186 0.000 2.230 55 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 55 Q C 2.083 178.031 176.000 -0.087 0.000 0.963 55 Q CA 1.245 56.984 55.803 -0.106 0.000 0.866 55 Q CB 0.031 28.727 28.738 -0.069 0.000 0.931 55 Q HN 0.494 nan 8.270 nan 0.000 0.452 56 A N 0.601 123.361 122.820 -0.101 0.000 1.968 56 A HA -0.081 4.239 4.320 0.000 0.000 0.217 56 A C 1.809 179.360 177.584 -0.055 0.000 1.169 56 A CA 1.218 53.217 52.037 -0.063 0.000 0.638 56 A CB -0.360 18.609 19.000 -0.052 0.000 0.812 56 A HN 0.590 nan 8.150 nan 0.000 0.446 57 I N -3.573 116.936 120.570 -0.101 0.000 3.645 57 I HA 0.201 4.371 4.170 0.000 0.000 0.300 57 I C 1.691 177.806 176.117 -0.002 0.000 1.260 57 I CA 0.351 61.614 61.300 -0.061 0.000 1.365 57 I CB -0.268 37.652 38.000 -0.134 0.000 1.077 57 I HN 0.066 nan 8.210 nan 0.000 0.439 58 I N 2.977 123.526 120.570 -0.036 0.000 2.361 58 I HA -0.052 4.118 4.170 0.000 0.000 0.251 58 I C -0.606 175.542 176.117 0.052 0.000 1.133 58 I CA 1.343 62.659 61.300 0.027 0.000 1.413 58 I CB -1.100 36.892 38.000 -0.014 0.000 1.073 58 I HN 0.227 nan 8.210 nan 0.000 0.424 59 P HA -0.053 nan 4.420 nan 0.000 0.237 59 P C 1.143 178.467 177.300 0.040 0.000 1.178 59 P CA 1.003 64.119 63.100 0.026 0.000 0.766 59 P CB 0.274 31.981 31.700 0.012 0.000 0.876 60 L N -2.728 118.538 121.223 0.071 0.000 2.642 60 L HA 0.323 4.663 4.340 0.000 0.000 0.233 60 L C 0.728 177.677 176.870 0.133 0.000 1.077 60 L CA 0.080 54.970 54.840 0.084 0.000 0.879 60 L CB -0.897 41.215 42.059 0.088 0.000 1.151 60 L HN -0.136 nan 8.230 nan 0.000 0.495 61 F N 1.419 121.359 119.950 -0.017 0.000 2.332 61 F HA 0.454 4.981 4.527 -0.000 0.000 0.368 61 F C 0.623 176.416 175.800 -0.011 0.000 1.110 61 F CA -0.993 56.999 58.000 -0.014 0.000 1.087 61 F CB 0.725 39.721 39.000 -0.007 0.000 1.235 61 F HN -0.106 nan 8.300 nan 0.000 0.470 62 E N 5.322 125.377 120.200 -0.242 0.000 2.316 62 E HA 0.290 4.640 4.350 0.000 0.000 0.275 62 E C -1.111 175.354 176.600 -0.225 0.000 1.029 62 E CA -0.088 56.212 56.400 -0.167 0.000 0.871 62 E CB 0.652 30.252 29.700 -0.166 0.000 1.022 62 E HN 0.665 nan 8.360 nan 0.000 0.418 63 L N 3.647 124.855 121.223 -0.025 0.000 2.326 63 L HA 0.240 4.580 4.340 0.000 0.000 0.278 63 L C 0.537 177.432 176.870 0.042 0.000 1.092 63 L CA -0.759 54.111 54.840 0.050 0.000 0.810 63 L CB 0.892 43.019 42.059 0.113 0.000 1.153 63 L HN 0.600 nan 8.230 nan 0.000 0.439 64 D N 0.920 121.371 120.400 0.086 0.000 2.449 64 D HA -0.027 4.613 4.640 0.000 0.000 0.236 64 D C 0.712 177.112 176.300 0.166 0.000 1.149 64 D CA 0.341 54.443 54.000 0.170 0.000 0.878 64 D CB 1.138 42.057 40.800 0.198 0.000 1.198 64 D HN 0.584 nan 8.370 nan 0.000 0.446 65 S N 1.841 117.684 115.700 0.238 0.000 2.666 65 S HA 0.029 4.499 4.470 0.000 0.000 0.239 65 S C 0.973 175.612 174.600 0.065 0.000 1.031 65 S CA -0.382 57.877 58.200 0.099 0.000 1.015 65 S CB -0.177 63.022 63.200 -0.002 0.000 0.981 65 S HN 0.451 nan 8.310 nan 0.000 0.547 66 Y N 2.791 123.160 120.300 0.115 0.000 2.466 66 Y HA 0.709 5.258 4.550 -0.000 0.000 0.272 66 Y C 1.007 176.942 175.900 0.059 0.000 1.169 66 Y CA -0.091 58.073 58.100 0.107 0.000 1.285 66 Y CB 0.200 38.781 38.460 0.200 0.000 1.078 66 Y HN 0.578 nan 8.280 nan 0.000 0.523 67 A N -0.488 122.440 122.820 0.179 0.000 2.567 67 A HA 0.465 4.785 4.320 0.000 0.000 0.291 67 A C -2.919 174.716 177.584 0.085 0.000 1.048 67 A CA -1.454 50.645 52.037 0.103 0.000 0.661 67 A CB 0.372 19.421 19.000 0.082 0.000 1.288 67 A HN -0.162 nan 8.150 nan 0.000 0.424 68 P HA 0.116 nan 4.420 nan 0.000 0.257 68 P C -1.986 175.359 177.300 0.074 0.000 1.189 68 P CA -0.285 62.852 63.100 0.061 0.000 0.780 68 P CB 0.380 32.110 31.700 0.050 0.000 0.772 69 P HA 0.010 nan 4.420 nan 0.000 0.227 69 P C 0.140 177.506 177.300 0.110 0.000 1.161 69 P CA 0.955 64.118 63.100 0.106 0.000 0.788 69 P CB 0.665 32.429 31.700 0.106 0.000 0.822 70 L N 0.019 121.298 121.223 0.093 0.000 2.381 70 L HA 0.505 4.845 4.340 0.000 0.000 0.274 70 L C -0.696 176.236 176.870 0.104 0.000 0.988 70 L CA -0.960 53.940 54.840 0.100 0.000 0.824 70 L CB 2.787 44.900 42.059 0.090 0.000 1.263 70 L HN -0.379 nan 8.230 nan 0.000 0.410 71 V N 3.859 123.853 119.914 0.134 0.000 2.623 71 V HA 0.535 4.655 4.120 0.000 0.000 0.304 71 V C -0.117 176.157 176.094 0.300 0.000 1.054 71 V CA -0.334 62.067 62.300 0.168 0.000 0.882 71 V CB 2.071 33.966 31.823 0.120 0.000 1.002 71 V HN 0.755 nan 8.190 nan 0.000 0.424 72 M N 3.360 123.110 119.600 0.251 0.000 2.819 72 M HA 0.633 5.113 4.480 0.000 0.000 0.300 72 M C -0.531 175.826 176.300 0.094 0.000 1.237 72 M CA -0.756 54.664 55.300 0.199 0.000 0.813 72 M CB 2.254 34.911 32.600 0.095 0.000 1.755 72 M HN 0.562 nan 8.290 nan 0.000 0.484 73 M N 1.276 120.775 119.600 -0.169 0.000 2.157 73 M HA 0.539 5.019 4.480 0.000 0.000 0.354 73 M C -0.675 175.505 176.300 -0.199 0.000 1.170 73 M CA -0.476 54.690 55.300 -0.224 0.000 1.060 73 M CB 1.208 33.561 32.600 -0.412 0.000 1.615 73 M HN 0.773 nan 8.290 nan 0.000 0.460 74 A N 3.852 126.551 122.820 -0.202 0.000 2.371 74 A HA 0.688 5.008 4.320 0.000 0.000 0.257 74 A C 0.018 177.302 177.584 -0.500 0.000 1.089 74 A CA -0.409 51.457 52.037 -0.286 0.000 0.794 74 A CB 0.261 19.152 19.000 -0.181 0.000 1.029 74 A HN 0.974 nan 8.150 nan 0.000 0.488 75 A N 1.169 123.596 122.820 -0.655 0.000 2.462 75 A HA 0.474 4.794 4.320 0.000 0.000 0.243 75 A C 0.693 178.080 177.584 -0.328 0.000 1.076 75 A CA 0.206 51.745 52.037 -0.830 0.000 0.773 75 A CB -0.444 18.196 19.000 -0.600 0.000 1.010 75 A HN 2.099 nan 8.150 nan 0.000 0.493 76 V N 0.924 120.767 119.914 -0.119 0.000 2.963 76 V HA 0.235 4.355 4.120 0.000 0.000 0.306 76 V C 0.515 176.581 176.094 -0.046 0.000 1.077 76 V CA -0.457 61.813 62.300 -0.050 0.000 1.124 76 V CB 0.248 32.097 31.823 0.043 0.000 0.987 76 V HN 0.956 nan 8.190 nan 0.000 0.487 77 E N 2.071 122.252 120.200 -0.032 0.000 2.452 77 E HA 0.351 4.701 4.350 0.000 0.000 0.261 77 E C 1.306 177.904 176.600 -0.003 0.000 0.987 77 E CA 1.017 57.405 56.400 -0.020 0.000 0.926 77 E CB 0.097 29.796 29.700 -0.001 0.000 0.934 77 E HN 1.461 nan 8.360 nan 0.000 0.452 78 G N 3.857 112.651 108.800 -0.010 0.000 2.299 78 G HA2 -0.291 3.669 3.960 0.000 0.000 0.237 78 G HA3 -0.291 3.669 3.960 0.000 0.000 0.237 78 G C 0.220 175.122 174.900 0.004 0.000 1.027 78 G CA 0.270 45.370 45.100 0.000 0.000 0.619 78 G HN 0.664 nan 8.290 nan 0.000 0.513 79 D N 0.524 120.929 120.400 0.009 0.000 2.348 79 D HA 0.671 5.311 4.640 0.000 0.000 0.249 79 D C 0.389 176.686 176.300 -0.005 0.000 1.110 79 D CA 0.561 54.582 54.000 0.035 0.000 0.967 79 D CB 0.980 41.849 40.800 0.115 0.000 1.139 79 D HN 0.100 nan 8.370 nan 0.000 0.466 80 T N 1.049 115.616 114.554 0.022 0.000 2.908 80 T HA 0.464 4.814 4.350 0.000 0.000 0.290 80 T C -0.887 173.813 174.700 -0.000 0.000 1.034 80 T CA -0.620 61.470 62.100 -0.017 0.000 1.010 80 T CB 1.047 69.912 68.868 -0.006 0.000 1.068 80 T HN 0.101 nan 8.240 nan 0.000 0.481 81 L N 2.609 123.794 121.223 -0.063 0.000 2.334 81 L HA 0.391 4.731 4.340 0.000 0.000 0.277 81 L C 0.246 177.110 176.870 -0.011 0.000 1.075 81 L CA -0.470 54.341 54.840 -0.048 0.000 0.804 81 L CB 1.059 43.034 42.059 -0.140 0.000 1.174 81 L HN 0.580 nan 8.230 nan 0.000 0.438 82 D N 5.433 125.843 120.400 0.018 0.000 2.338 82 D HA 0.107 4.747 4.640 0.000 0.000 0.255 82 D C -1.509 174.762 176.300 -0.048 0.000 1.237 82 D CA -1.570 52.424 54.000 -0.009 0.000 0.883 82 D CB 1.390 42.188 40.800 -0.002 0.000 1.087 82 D HN 0.336 nan 8.370 nan 0.000 0.485 83 P HA -0.182 nan 4.420 nan 0.000 0.218 83 P C 1.075 178.331 177.300 -0.073 0.000 1.148 83 P CA 0.690 63.755 63.100 -0.058 0.000 0.822 83 P CB 0.469 32.144 31.700 -0.041 0.000 0.784 84 E N 0.471 120.630 120.200 -0.068 0.000 2.150 84 E HA -0.090 4.260 4.350 0.000 0.000 0.193 84 E C 1.973 178.493 176.600 -0.132 0.000 0.985 84 E CA 0.735 57.091 56.400 -0.074 0.000 0.814 84 E CB -0.480 29.191 29.700 -0.048 0.000 0.752 84 E HN 0.046 nan 8.360 nan 0.000 0.466 85 V N 1.280 121.078 119.914 -0.193 0.000 2.237 85 V HA -0.256 3.864 4.120 0.000 0.000 0.245 85 V C 2.596 178.327 176.094 -0.606 0.000 1.046 85 V CA 2.338 64.392 62.300 -0.410 0.000 1.007 85 V CB -0.670 30.913 31.823 -0.401 0.000 0.638 85 V HN 0.332 nan 8.190 nan 0.000 0.445 86 E N 0.491 120.461 120.200 -0.384 0.000 2.110 86 E HA -0.277 4.073 4.350 0.000 0.000 0.193 86 E C 2.438 178.959 176.600 -0.130 0.000 0.988 86 E CA 1.534 57.776 56.400 -0.263 0.000 0.804 86 E CB -0.137 29.483 29.700 -0.133 0.000 0.745 86 E HN 0.637 nan 8.360 nan 0.000 0.458 87 R N 0.650 121.087 120.500 -0.106 0.000 2.075 87 R HA -0.150 4.190 4.340 0.000 0.000 0.232 87 R C 2.402 178.695 176.300 -0.012 0.000 1.126 87 R CA 1.502 57.576 56.100 -0.043 0.000 0.963 87 R CB -0.467 29.809 30.300 -0.040 0.000 0.858 87 R HN 0.027 nan 8.270 nan 0.000 0.435 88 R N -0.390 120.089 120.500 -0.034 0.000 2.081 88 R HA -0.160 4.180 4.340 0.000 0.000 0.235 88 R C 1.746 178.158 176.300 0.188 0.000 1.131 88 R CA 1.640 57.769 56.100 0.047 0.000 0.960 88 R CB -0.325 29.994 30.300 0.032 0.000 0.856 88 R HN 0.290 nan 8.270 nan 0.000 0.436 89 Y N 0.564 120.848 120.300 -0.027 0.000 2.200 89 Y HA -0.056 4.494 4.550 -0.000 0.000 0.290 89 Y C 2.321 178.199 175.900 -0.036 0.000 1.137 89 Y CA 0.992 59.068 58.100 -0.040 0.000 1.163 89 Y CB -0.624 37.815 38.460 -0.035 0.000 0.988 89 Y HN 0.078 nan 8.280 nan 0.000 0.518 90 R N 0.153 120.739 120.500 0.143 0.000 2.083 90 R HA -0.173 4.167 4.340 0.000 0.000 0.237 90 R C 1.910 178.237 176.300 0.045 0.000 1.137 90 R CA 1.483 57.626 56.100 0.071 0.000 0.951 90 R CB -0.301 30.025 30.300 0.042 0.000 0.851 90 R HN 0.345 nan 8.270 nan 0.000 0.434 91 N N 0.833 119.559 118.700 0.043 0.000 2.120 91 N HA -0.149 4.591 4.740 0.000 0.000 0.188 91 N C 1.684 177.204 175.510 0.016 0.000 1.024 91 N CA 1.621 54.686 53.050 0.025 0.000 0.852 91 N CB -0.429 38.072 38.487 0.023 0.000 1.003 91 N HN 0.233 nan 8.380 nan 0.000 0.424 92 A N 0.857 123.689 122.820 0.020 0.000 1.969 92 A HA 0.002 4.322 4.320 0.000 0.000 0.218 92 A C 2.273 179.834 177.584 -0.038 0.000 1.169 92 A CA 0.847 52.873 52.037 -0.018 0.000 0.635 92 A CB -0.529 18.447 19.000 -0.041 0.000 0.810 92 A HN 0.220 nan 8.150 nan 0.000 0.445 93 L N 0.203 121.412 121.223 -0.023 0.000 2.418 93 L HA 0.006 4.346 4.340 0.000 0.000 0.218 93 L C 1.128 177.997 176.870 -0.003 0.000 1.125 93 L CA 0.795 55.620 54.840 -0.025 0.000 0.835 93 L CB 0.009 42.061 42.059 -0.013 0.000 0.953 93 L HN 0.454 nan 8.230 nan 0.000 0.454 94 S N -0.417 115.286 115.700 0.004 0.000 3.315 94 S HA 0.355 4.825 4.470 0.000 0.000 0.195 94 S C 0.749 175.350 174.600 0.002 0.000 1.394 94 S CA -0.555 57.649 58.200 0.007 0.000 0.983 94 S CB 0.044 63.250 63.200 0.010 0.000 1.370 94 S HN 0.194 nan 8.310 nan 0.000 0.491 95 L N 0.476 121.698 121.223 -0.000 0.000 2.265 95 L HA 0.093 4.433 4.340 0.000 0.000 0.195 95 L C 2.730 179.601 176.870 0.001 0.000 1.083 95 L CA 0.424 55.263 54.840 -0.002 0.000 0.798 95 L CB -0.560 41.496 42.059 -0.005 0.000 0.989 95 L HN 0.448 nan 8.230 nan 0.000 0.472 96 Q N 0.521 120.323 119.800 0.003 0.000 1.864 96 Q HA 0.112 4.452 4.340 0.000 0.000 0.219 96 Q C 0.723 176.724 176.000 0.003 0.000 0.975 96 Q CA 1.010 56.815 55.803 0.003 0.000 0.862 96 Q CB -0.067 28.674 28.738 0.005 0.000 0.913 96 Q HN 0.431 nan 8.270 nan 0.000 0.431 97 A N 1.549 124.372 122.820 0.005 0.000 2.269 97 A HA 0.474 4.794 4.320 0.000 0.000 0.319 97 A C -2.278 175.310 177.584 0.006 0.000 1.110 97 A CA -1.583 50.457 52.037 0.004 0.000 0.847 97 A CB -0.043 18.959 19.000 0.004 0.000 1.161 97 A HN 0.133 nan 8.150 nan 0.000 0.497 98 P HA 0.092 nan 4.420 nan 0.000 0.269 98 P C 0.053 177.360 177.300 0.013 0.000 1.217 98 P CA -0.112 62.993 63.100 0.008 0.000 0.783 98 P CB 0.287 31.990 31.700 0.006 0.000 0.898 99 C N 3.584 122.893 119.300 0.015 0.000 2.652 99 C HA 0.381 4.841 4.460 0.000 0.000 0.412 99 C C -1.881 173.124 174.990 0.024 0.000 1.294 99 C CA -1.048 57.983 59.018 0.022 0.000 2.127 99 C CB -0.940 26.815 27.740 0.026 0.000 2.691 99 C HN 0.492 nan 8.230 nan 0.000 0.615 100 P HA 0.258 nan 4.420 nan 0.000 0.276 100 P C -0.579 176.740 177.300 0.033 0.000 1.261 100 P CA -0.239 62.880 63.100 0.031 0.000 0.800 100 P CB 0.428 32.152 31.700 0.040 0.000 1.066 101 D N 0.135 120.553 120.400 0.028 0.000 2.368 101 D HA 0.152 4.792 4.640 0.000 0.000 0.240 101 D C 0.089 176.412 176.300 0.039 0.000 1.169 101 D CA 0.558 54.574 54.000 0.028 0.000 0.906 101 D CB 0.692 41.505 40.800 0.021 0.000 1.187 101 D HN 0.174 nan 8.370 nan 0.000 0.435 102 I N 1.957 122.551 120.570 0.039 0.000 2.493 102 I HA 0.315 4.485 4.170 0.000 0.000 0.298 102 I C -0.118 176.024 176.117 0.042 0.000 0.998 102 I CA -0.742 60.590 61.300 0.052 0.000 1.137 102 I CB 2.277 40.313 38.000 0.061 0.000 1.310 102 I HN 0.120 nan 8.210 nan 0.000 0.445 103 I N 5.601 126.203 120.570 0.053 0.000 2.569 103 I HA 0.478 4.648 4.170 0.000 0.000 0.296 103 I C -0.670 175.480 176.117 0.056 0.000 1.028 103 I CA -0.663 60.663 61.300 0.043 0.000 1.082 103 I CB 1.981 40.005 38.000 0.041 0.000 1.264 103 I HN 0.650 nan 8.210 nan 0.000 0.429 104 R N 6.973 127.492 120.500 0.032 0.000 2.474 104 R HA 0.705 5.045 4.340 0.000 0.000 0.295 104 R C -0.499 175.822 176.300 0.035 0.000 0.980 104 R CA -0.632 55.486 56.100 0.031 0.000 0.934 104 R CB 2.097 32.379 30.300 -0.030 0.000 1.101 104 R HN 0.606 nan 8.270 nan 0.000 0.469 105 I N -1.145 119.466 120.570 0.069 0.000 2.892 105 I HA 0.468 4.638 4.170 0.000 0.000 0.306 105 I C -0.420 175.710 176.117 0.022 0.000 1.078 105 I CA -1.553 59.783 61.300 0.061 0.000 1.032 105 I CB 2.038 40.099 38.000 0.102 0.000 1.229 105 I HN 0.531 nan 8.210 nan 0.000 0.435 106 N N 2.719 121.410 118.700 -0.016 0.000 2.381 106 N HA 0.029 4.769 4.740 0.000 0.000 0.241 106 N C 0.840 176.252 175.510 -0.164 0.000 1.279 106 N CA -0.208 52.768 53.050 -0.124 0.000 0.896 106 N CB 0.694 39.098 38.487 -0.139 0.000 1.118 106 N HN 0.846 nan 8.380 nan 0.000 0.438 107 R N 0.141 120.423 120.500 -0.364 0.000 2.113 107 R HA -0.212 4.128 4.340 0.000 0.000 0.244 107 R C 1.113 177.157 176.300 -0.427 0.000 1.142 107 R CA 1.927 57.753 56.100 -0.457 0.000 0.953 107 R CB -0.397 29.597 30.300 -0.509 0.000 0.860 107 R HN 0.667 nan 8.270 nan 0.000 0.438 108 F N 0.459 120.396 119.950 -0.022 0.000 2.102 108 F HA -0.033 4.494 4.527 0.001 0.000 0.298 108 F C 2.669 178.543 175.800 0.123 0.000 1.105 108 F CA 0.938 59.003 58.000 0.108 0.000 1.239 108 F CB -1.272 37.802 39.000 0.123 0.000 0.991 108 F HN 0.138 nan 8.300 nan 0.000 0.474 109 A N -0.301 122.676 122.820 0.261 0.000 1.940 109 A HA -0.215 4.105 4.320 0.000 0.000 0.219 109 A C 2.184 179.866 177.584 0.164 0.000 1.176 109 A CA 1.447 53.596 52.037 0.187 0.000 0.631 109 A CB -1.469 17.612 19.000 0.135 0.000 0.814 109 A HN 0.379 nan 8.150 nan 0.000 0.446 110 F N -0.765 119.189 119.950 0.006 0.000 2.102 110 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 110 F C 2.198 178.096 175.800 0.162 0.000 1.105 110 F CA 1.878 59.892 58.000 0.024 0.000 1.239 110 F CB -0.355 38.602 39.000 -0.072 0.000 0.991 110 F HN 0.368 nan 8.300 nan 0.000 0.474 111 Y N 0.017 120.581 120.300 0.439 0.000 2.165 111 Y HA -0.286 4.263 4.550 -0.000 0.000 0.286 111 Y C 2.642 178.636 175.900 0.156 0.000 1.155 111 Y CA 1.254 59.542 58.100 0.313 0.000 1.164 111 Y CB -0.572 38.031 38.460 0.238 0.000 0.978 111 Y HN 0.144 nan 8.280 nan 0.000 0.513 112 E N 0.283 120.658 120.200 0.292 0.000 2.097 112 E HA -0.240 4.110 4.350 0.000 0.000 0.196 112 E C 2.297 178.947 176.600 0.084 0.000 1.000 112 E CA 0.981 57.479 56.400 0.163 0.000 0.804 112 E CB 0.077 29.861 29.700 0.140 0.000 0.740 112 E HN 0.275 nan 8.360 nan 0.000 0.454 113 R N -0.229 120.282 120.500 0.019 0.000 2.092 113 R HA -0.070 4.270 4.340 0.000 0.000 0.231 113 R C 2.205 178.476 176.300 -0.049 0.000 1.119 113 R CA 1.069 57.130 56.100 -0.064 0.000 0.970 113 R CB -0.715 29.461 30.300 -0.206 0.000 0.864 113 R HN 0.202 nan 8.270 nan 0.000 0.440 114 A N 1.402 124.217 122.820 -0.007 0.000 1.972 114 A HA -0.184 4.136 4.320 0.000 0.000 0.219 114 A C 2.073 179.713 177.584 0.094 0.000 1.169 114 A CA 1.147 53.241 52.037 0.095 0.000 0.635 114 A CB -0.335 18.888 19.000 0.371 0.000 0.810 114 A HN 0.388 nan 8.150 nan 0.000 0.446 115 Q N -0.388 119.464 119.800 0.088 0.000 2.224 115 Q HA -0.118 4.222 4.340 0.000 0.000 0.203 115 Q C 0.990 177.005 176.000 0.025 0.000 0.970 115 Q CA 1.428 57.262 55.803 0.052 0.000 0.865 115 Q CB -0.136 28.633 28.738 0.051 0.000 0.922 115 Q HN 0.659 nan 8.270 nan 0.000 0.445 116 K N -0.190 120.224 120.400 0.023 0.000 2.399 116 K HA 0.326 4.646 4.320 0.000 0.000 0.204 116 K C 0.024 176.635 176.600 0.019 0.000 1.023 116 K CA -0.267 56.028 56.287 0.013 0.000 1.127 116 K CB 1.015 33.523 32.500 0.013 0.000 0.856 116 K HN 0.012 nan 8.250 nan 0.000 0.514 117 A N 0.536 123.371 122.820 0.025 0.000 2.346 117 A HA 0.158 4.478 4.320 0.000 0.000 0.252 117 A C 0.587 178.219 177.584 0.081 0.000 1.089 117 A CA -0.352 51.717 52.037 0.053 0.000 0.797 117 A CB 0.071 19.090 19.000 0.031 0.000 1.047 117 A HN 0.303 nan 8.150 nan 0.000 0.494 118 F N 0.813 120.752 119.950 -0.019 0.000 2.146 118 F HA 0.282 4.809 4.527 0.000 0.000 0.298 118 F C 1.063 176.843 175.800 -0.034 0.000 1.096 118 F CA 1.807 59.798 58.000 -0.014 0.000 1.275 118 F CB 0.050 39.055 39.000 0.008 0.000 1.008 118 F HN 0.758 nan 8.300 nan 0.000 0.480 119 A N -0.561 122.367 122.820 0.179 0.000 2.608 119 A HA 0.614 4.934 4.320 0.000 0.000 0.292 119 A C -1.521 176.032 177.584 -0.052 0.000 1.066 119 A CA -0.609 51.454 52.037 0.043 0.000 0.676 119 A CB 0.723 19.788 19.000 0.108 0.000 1.277 119 A HN 0.053 nan 8.150 nan 0.000 0.413 120 I N 1.190 121.705 120.570 -0.091 0.000 2.447 120 I HA 0.413 4.583 4.170 0.000 0.000 0.287 120 I C -0.969 175.038 176.117 -0.184 0.000 1.023 120 I CA -0.887 60.342 61.300 -0.119 0.000 1.083 120 I CB 2.057 40.057 38.000 0.001 0.000 1.245 120 I HN 0.314 nan 8.210 nan 0.000 0.434 121 V N 7.428 127.153 119.914 -0.314 0.000 2.311 121 V HA 0.358 4.478 4.120 0.000 0.000 0.275 121 V C 0.007 176.023 176.094 -0.130 0.000 1.022 121 V CA -0.490 61.644 62.300 -0.276 0.000 0.830 121 V CB 1.645 33.162 31.823 -0.510 0.000 1.012 121 V HN 0.536 nan 8.190 nan 0.000 0.452 122 I N 6.016 126.557 120.570 -0.049 0.000 2.315 122 I HA 0.495 4.665 4.170 0.000 0.000 0.291 122 I C 0.913 177.045 176.117 0.026 0.000 1.006 122 I CA 0.251 61.560 61.300 0.015 0.000 1.265 122 I CB 1.352 39.383 38.000 0.052 0.000 1.387 122 I HN 0.828 nan 8.210 nan 0.000 0.475 123 T N 2.406 116.979 114.554 0.032 0.000 2.893 123 T HA 0.464 4.814 4.350 0.000 0.000 0.281 123 T C 0.894 175.598 174.700 0.006 0.000 1.027 123 T CA -0.182 61.936 62.100 0.030 0.000 0.953 123 T CB 1.228 70.122 68.868 0.042 0.000 1.434 123 T HN 0.597 nan 8.240 nan 0.000 0.597 124 G N -0.576 108.226 108.800 0.003 0.000 3.284 124 G HA2 0.220 4.180 3.960 0.000 0.000 0.236 124 G HA3 0.220 4.180 3.960 0.000 0.000 0.236 124 G C 0.226 175.115 174.900 -0.019 0.000 1.158 124 G CA -0.302 44.788 45.100 -0.017 0.000 0.774 124 G HN 0.772 nan 8.290 nan 0.000 0.545 125 E N 1.154 121.355 120.200 0.001 0.000 2.491 125 E HA 0.077 4.427 4.350 0.000 0.000 0.250 125 E C 1.528 178.127 176.600 -0.002 0.000 1.061 125 E CA -0.024 56.395 56.400 0.033 0.000 0.942 125 E CB 0.368 30.117 29.700 0.082 0.000 0.957 125 E HN 0.088 nan 8.360 nan 0.000 0.480 126 R N 3.205 123.722 120.500 0.028 0.000 2.246 126 R HA 0.195 4.535 4.340 0.000 0.000 0.199 126 R C 0.356 176.755 176.300 0.165 0.000 0.984 126 R CA 0.622 56.769 56.100 0.079 0.000 1.015 126 R CB -0.540 29.812 30.300 0.087 0.000 0.930 126 R HN 0.479 nan 8.270 nan 0.000 0.475 127 A N 2.100 124.980 122.820 0.101 0.000 2.483 127 A HA 0.080 4.400 4.320 0.000 0.000 0.238 127 A C 0.243 177.873 177.584 0.077 0.000 1.070 127 A CA -0.130 51.950 52.037 0.073 0.000 0.770 127 A CB 0.202 19.222 19.000 0.034 0.000 1.008 127 A HN 0.122 nan 8.150 nan 0.000 0.497 128 K N 0.786 121.195 120.400 0.016 0.000 2.237 128 K HA 0.312 4.632 4.320 0.000 0.000 0.270 128 K C -0.913 175.652 176.600 -0.058 0.000 1.015 128 K CA -0.048 56.166 56.287 -0.122 0.000 0.949 128 K CB -0.021 32.350 32.500 -0.215 0.000 0.976 128 K HN 0.658 nan 8.250 nan 0.000 0.472 129 Y N -0.053 120.241 120.300 -0.010 0.000 3.389 129 Y HA -0.222 4.328 4.550 -0.000 0.000 0.213 129 Y C 0.998 176.857 175.900 -0.068 0.000 1.272 129 Y CA 0.333 58.386 58.100 -0.078 0.000 1.444 129 Y CB -1.715 36.682 38.460 -0.105 0.000 1.445 129 Y HN 0.892 nan 8.280 nan 0.000 0.583 130 G N -0.118 108.726 108.800 0.073 0.000 3.233 130 G HA2 0.043 4.003 3.960 0.000 0.000 0.227 130 G HA3 0.043 4.003 3.960 0.000 0.000 0.227 130 G C 0.397 175.423 174.900 0.211 0.000 1.175 130 G CA -0.305 44.896 45.100 0.169 0.000 0.781 130 G HN 0.286 nan 8.290 nan 0.000 0.542 131 N N 0.639 119.337 118.700 -0.003 0.000 2.529 131 N HA 0.438 5.178 4.740 0.000 0.000 0.278 131 N C -0.981 174.537 175.510 0.013 0.000 1.146 131 N CA 0.001 52.956 53.050 -0.158 0.000 0.980 131 N CB 2.414 40.523 38.487 -0.630 0.000 1.124 131 N HN 0.167 nan 8.380 nan 0.000 0.458 132 I N 1.207 121.874 120.570 0.161 0.000 2.775 132 I HA 0.321 4.491 4.170 0.000 0.000 0.295 132 I C -1.647 174.641 176.117 0.286 0.000 1.287 132 I CA -0.797 60.662 61.300 0.264 0.000 1.029 132 I CB 2.216 40.313 38.000 0.162 0.000 1.282 132 I HN 0.345 nan 8.210 nan 0.000 0.426 133 L N 7.369 128.749 121.223 0.263 0.000 2.307 133 L HA 0.624 4.964 4.340 0.000 0.000 0.284 133 L C -1.738 175.204 176.870 0.121 0.000 1.023 133 L CA -0.553 54.358 54.840 0.118 0.000 0.810 133 L CB 1.434 43.462 42.059 -0.052 0.000 1.231 133 L HN 0.540 nan 8.230 nan 0.000 0.423 134 L N 5.240 126.542 121.223 0.132 0.000 2.329 134 L HA 0.536 4.876 4.340 0.000 0.000 0.279 134 L C -0.473 176.539 176.870 0.237 0.000 1.014 134 L CA -0.123 54.818 54.840 0.167 0.000 0.814 134 L CB 1.738 43.859 42.059 0.103 0.000 1.257 134 L HN 0.507 nan 8.230 nan 0.000 0.424 135 K N 2.830 123.389 120.400 0.266 0.000 2.292 135 K HA 0.411 4.731 4.320 0.000 0.000 0.257 135 K C -0.758 175.975 176.600 0.222 0.000 0.940 135 K CA -0.786 55.633 56.287 0.220 0.000 0.811 135 K CB 1.342 33.915 32.500 0.122 0.000 1.120 135 K HN 0.476 nan 8.250 nan 0.000 0.428 136 K N 1.957 122.416 120.400 0.099 0.000 2.185 136 K HA 0.286 4.606 4.320 0.000 0.000 0.271 136 K C 0.000 176.560 176.600 -0.067 0.000 1.013 136 K CA -0.239 55.877 56.287 -0.285 0.000 0.943 136 K CB 1.087 33.277 32.500 -0.517 0.000 0.998 136 K HN 0.794 nan 8.250 nan 0.000 0.468 137 G N 1.144 109.858 108.800 -0.143 0.000 2.890 137 G HA2 0.335 4.295 3.960 0.000 0.000 0.189 137 G HA3 0.335 4.295 3.960 0.000 0.000 0.189 137 G C -1.054 173.721 174.900 -0.209 0.000 1.342 137 G CA -0.641 44.444 45.100 -0.026 0.000 1.026 137 G HN 0.443 nan 8.290 nan 0.000 0.579 138 V N 1.179 120.915 119.914 -0.297 0.000 2.348 138 V HA 0.282 4.402 4.120 0.000 0.000 0.270 138 V C 0.299 176.294 176.094 -0.165 0.000 1.037 138 V CA -0.505 61.629 62.300 -0.278 0.000 0.872 138 V CB 0.639 32.282 31.823 -0.299 0.000 1.002 138 V HN 0.597 nan 8.190 nan 0.000 0.464 139 T N 8.299 122.763 114.554 -0.150 0.000 2.793 139 T HA 0.165 4.515 4.350 0.000 0.000 0.289 139 T C -1.045 173.607 174.700 -0.080 0.000 0.956 139 T CA -0.371 61.661 62.100 -0.113 0.000 1.177 139 T CB 0.287 69.094 68.868 -0.102 0.000 0.897 139 T HN 0.685 nan 8.240 nan 0.000 0.533 140 P HA 0.000 nan 4.420 nan 0.000 0.216 140 P CA 0.000 63.073 63.100 -0.045 0.000 0.800 140 P CB 0.000 31.679 31.700 -0.035 0.000 0.726