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 3b6o_1_D DATA FIRST_RESID 9 DATA SEQUENCE GHMQTLIFLD LEATGLPSSR PEVTELCLLA VHRRALENTS ISQGHPPPVP DATA SEQUENCE RPPRVVDKLS LCIAPGKACS PGASEITGLS KAELEVQGRQ RFDDNLAILL DATA SEQUENCE RAFLQRQPQP CCLVAHNGDR YDFPLLQTEL ARLSTPSPLD GTFCVDSIAA DATA SEQUENCE LKALEQAXXX XXXXXXKSYS LGSIYTRLYW QAPTDSHTAE GDVLTLLSIC DATA SEQUENCE QWKPQALLQW VDEHARPFST VKPMYG 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 9 G C 0.000 174.856 174.900 -0.073 0.000 0.946 9 G CA 0.000 45.027 45.100 -0.121 0.000 0.502 10 H N 0.227 119.237 119.070 -0.100 0.000 3.678 10 H HA 0.370 4.926 4.556 -0.001 0.000 0.246 10 H C 0.855 176.091 175.328 -0.155 0.000 1.016 10 H CA -0.433 55.543 56.048 -0.120 0.000 1.104 10 H CB 0.030 29.709 29.762 -0.138 0.000 1.449 10 H HN 0.361 nan 8.280 nan 0.000 0.606 11 M N 2.467 121.911 119.600 -0.261 0.000 2.307 11 M HA 0.095 4.574 4.480 -0.001 0.000 0.346 11 M C 0.462 176.659 176.300 -0.172 0.000 1.552 11 M CA 0.322 55.517 55.300 -0.175 0.000 1.116 11 M CB 1.149 33.615 32.600 -0.222 0.000 1.889 11 M HN 0.438 nan 8.290 nan 0.000 0.460 12 Q N 1.445 121.154 119.800 -0.151 0.000 2.250 12 Q HA 0.126 4.466 4.340 -0.001 0.000 0.200 12 Q C 0.042 175.812 176.000 -0.383 0.000 0.941 12 Q CA 0.929 56.571 55.803 -0.268 0.000 0.872 12 Q CB 0.429 29.081 28.738 -0.144 0.000 0.965 12 Q HN 0.622 nan 8.270 nan 0.000 0.480 13 T N 1.117 115.557 114.554 -0.191 0.000 2.848 13 T HA 0.555 4.905 4.350 -0.001 0.000 0.285 13 T C -0.466 174.169 174.700 -0.108 0.000 0.995 13 T CA -0.485 61.536 62.100 -0.132 0.000 0.970 13 T CB 1.493 70.328 68.868 -0.056 0.000 0.976 13 T HN -0.039 nan 8.240 nan 0.000 0.441 14 L N 3.897 125.047 121.223 -0.122 0.000 2.287 14 L HA 0.560 4.900 4.340 -0.001 0.000 0.287 14 L C -0.402 176.296 176.870 -0.288 0.000 1.022 14 L CA -0.776 53.913 54.840 -0.252 0.000 0.814 14 L CB 1.163 42.991 42.059 -0.385 0.000 1.217 14 L HN 0.538 nan 8.230 nan 0.000 0.420 15 I N 3.832 124.269 120.570 -0.221 0.000 2.337 15 I HA 0.225 4.395 4.170 -0.001 0.000 0.285 15 I C -0.416 175.642 176.117 -0.099 0.000 1.041 15 I CA -0.410 60.854 61.300 -0.060 0.000 1.199 15 I CB 0.590 38.641 38.000 0.084 0.000 1.370 15 I HN 0.367 nan 8.210 nan 0.000 0.470 16 F N 6.858 126.904 119.950 0.160 0.000 2.504 16 F HA 0.241 4.767 4.527 -0.001 0.000 0.369 16 F C 0.221 176.107 175.800 0.143 0.000 1.082 16 F CA -0.064 58.030 58.000 0.157 0.000 1.216 16 F CB 0.501 39.580 39.000 0.130 0.000 1.108 16 F HN 0.308 nan 8.300 nan 0.000 0.554 17 L N 4.004 125.407 121.223 0.300 0.000 2.408 17 L HA 0.601 4.940 4.340 -0.001 0.000 0.268 17 L C -1.718 175.267 176.870 0.193 0.000 0.986 17 L CA -0.387 54.586 54.840 0.222 0.000 0.820 17 L CB 1.833 44.033 42.059 0.236 0.000 1.303 17 L HN 0.641 nan 8.230 nan 0.000 0.411 18 D N 3.571 124.059 120.400 0.146 0.000 2.756 18 D HA 0.617 5.257 4.640 -0.001 0.000 0.226 18 D C -1.472 174.903 176.300 0.125 0.000 1.186 18 D CA -0.254 53.821 54.000 0.125 0.000 0.845 18 D CB 2.004 42.858 40.800 0.090 0.000 1.610 18 D HN 0.520 nan 8.370 nan 0.000 0.465 19 L N 1.946 123.261 121.223 0.153 0.000 2.346 19 L HA 0.568 4.907 4.340 -0.001 0.000 0.274 19 L C 0.008 176.982 176.870 0.173 0.000 1.007 19 L CA -1.039 53.905 54.840 0.174 0.000 0.818 19 L CB 1.819 44.012 42.059 0.223 0.000 1.284 19 L HN 0.299 nan 8.230 nan 0.000 0.424 20 E N 1.565 121.855 120.200 0.149 0.000 2.214 20 E HA 0.794 5.144 4.350 -0.001 0.000 0.274 20 E C -0.711 175.993 176.600 0.173 0.000 0.977 20 E CA -0.427 56.059 56.400 0.143 0.000 0.827 20 E CB 2.429 32.189 29.700 0.100 0.000 1.130 20 E HN 0.684 nan 8.360 nan 0.000 0.394 21 A N 0.258 123.189 122.820 0.183 0.000 2.552 21 A HA 0.496 4.815 4.320 -0.001 0.000 0.288 21 A C 0.745 178.411 177.584 0.136 0.000 1.193 21 A CA -0.037 52.113 52.037 0.189 0.000 0.713 21 A CB 0.701 19.874 19.000 0.288 0.000 1.305 21 A HN 0.562 nan 8.150 nan 0.000 0.424 22 T N -2.635 111.989 114.554 0.116 0.000 3.035 22 T HA 0.448 4.797 4.350 -0.001 0.000 0.268 22 T C 0.978 175.719 174.700 0.067 0.000 1.109 22 T CA 1.409 63.554 62.100 0.076 0.000 1.119 22 T CB -0.199 68.704 68.868 0.058 0.000 0.900 22 T HN 2.189 nan 8.240 nan 0.000 0.503 23 G N 0.171 109.034 108.800 0.105 0.000 2.356 23 G HA2 0.463 4.423 3.960 -0.001 0.000 0.281 23 G HA3 0.463 4.423 3.960 -0.001 0.000 0.281 23 G C -1.745 173.257 174.900 0.171 0.000 1.246 23 G CA -1.060 44.095 45.100 0.091 0.000 0.889 23 G HN 0.308 nan 8.290 nan 0.000 0.486 24 L N 1.214 122.514 121.223 0.128 0.000 2.421 24 L HA 0.329 4.668 4.340 -0.001 0.000 0.263 24 L C -1.252 175.716 176.870 0.164 0.000 1.122 24 L CA -1.725 53.228 54.840 0.189 0.000 0.804 24 L CB 1.822 43.938 42.059 0.095 0.000 1.150 24 L HN 0.305 nan 8.230 nan 0.000 0.457 25 P HA -0.218 nan 4.420 nan 0.000 0.216 25 P C 1.522 178.830 177.300 0.014 0.000 1.154 25 P CA 1.621 64.775 63.100 0.090 0.000 0.865 25 P CB 0.089 31.856 31.700 0.111 0.000 0.789 26 S N -0.897 114.812 115.700 0.016 0.000 2.442 26 S HA -0.127 4.342 4.470 -0.001 0.000 0.236 26 S C 1.860 176.418 174.600 -0.070 0.000 1.007 26 S CA 1.360 59.546 58.200 -0.023 0.000 0.965 26 S CB -1.479 61.718 63.200 -0.005 0.000 0.773 26 S HN 0.286 nan 8.310 nan 0.000 0.504 27 S N 0.975 116.636 115.700 -0.066 0.000 2.593 27 S HA 0.217 4.687 4.470 -0.001 0.000 0.217 27 S C 0.466 174.946 174.600 -0.201 0.000 0.966 27 S CA -0.473 57.671 58.200 -0.095 0.000 0.914 27 S CB -0.672 62.503 63.200 -0.041 0.000 0.776 27 S HN 0.512 nan 8.310 nan 0.000 0.523 28 R N 0.770 121.063 120.500 -0.345 0.000 3.079 28 R HA -0.094 4.246 4.340 -0.001 0.000 0.254 28 R C -2.705 173.323 176.300 -0.452 0.000 0.900 28 R CA 0.521 56.108 56.100 -0.855 0.000 0.641 28 R CB -1.897 27.768 30.300 -1.059 0.000 1.307 28 R HN 0.491 nan 8.270 nan 0.000 0.477 29 P HA 0.110 nan 4.420 nan 0.000 0.276 29 P C -0.461 176.917 177.300 0.130 0.000 1.252 29 P CA 0.003 63.127 63.100 0.040 0.000 0.802 29 P CB 0.836 32.590 31.700 0.090 0.000 1.035 30 E N -0.346 119.916 120.200 0.103 0.000 2.238 30 E HA 0.353 4.703 4.350 -0.001 0.000 0.267 30 E C -0.696 175.970 176.600 0.110 0.000 0.887 30 E CA -1.254 55.207 56.400 0.102 0.000 0.769 30 E CB 2.060 31.817 29.700 0.094 0.000 1.187 30 E HN 0.104 nan 8.360 nan 0.000 0.416 31 V N 2.175 122.161 119.914 0.119 0.000 2.655 31 V HA -0.025 4.094 4.120 -0.001 0.000 0.300 31 V C 1.267 177.465 176.094 0.173 0.000 1.044 31 V CA 1.014 63.419 62.300 0.175 0.000 1.095 31 V CB 0.860 32.840 31.823 0.261 0.000 0.952 31 V HN 0.993 nan 8.190 nan 0.000 0.485 32 T N 0.298 114.937 114.554 0.142 0.000 2.959 32 T HA 0.312 4.662 4.350 -0.001 0.000 0.254 32 T C 0.258 175.009 174.700 0.086 0.000 1.003 32 T CA -0.047 62.116 62.100 0.105 0.000 0.950 32 T CB 0.450 69.369 68.868 0.084 0.000 1.090 32 T HN 0.636 nan 8.240 nan 0.000 0.503 33 E N 0.598 120.857 120.200 0.098 0.000 2.354 33 E HA 0.493 4.843 4.350 -0.001 0.000 0.283 33 E C -2.158 174.491 176.600 0.081 0.000 0.938 33 E CA -1.002 55.439 56.400 0.068 0.000 0.777 33 E CB 2.028 31.761 29.700 0.055 0.000 1.222 33 E HN 0.314 nan 8.360 nan 0.000 0.423 34 L N 1.394 122.644 121.223 0.044 0.000 2.401 34 L HA 0.851 5.190 4.340 -0.001 0.000 0.266 34 L C -1.358 175.511 176.870 -0.002 0.000 0.991 34 L CA -0.850 54.015 54.840 0.043 0.000 0.818 34 L CB 1.629 43.714 42.059 0.043 0.000 1.321 34 L HN 0.560 nan 8.230 nan 0.000 0.413 35 C N 3.770 123.078 119.300 0.014 0.000 2.482 35 C HA 0.871 5.331 4.460 -0.001 0.000 0.317 35 C C -1.138 173.856 174.990 0.007 0.000 1.197 35 C CA -0.336 58.677 59.018 -0.009 0.000 1.432 35 C CB 1.001 28.752 27.740 0.018 0.000 2.062 35 C HN 0.850 nan 8.230 nan 0.000 0.471 36 L N 5.535 126.722 121.223 -0.060 0.000 2.341 36 L HA 0.715 5.054 4.340 -0.001 0.000 0.278 36 L C -0.525 176.414 176.870 0.116 0.000 1.005 36 L CA -0.258 54.583 54.840 0.002 0.000 0.818 36 L CB 1.659 43.613 42.059 -0.175 0.000 1.259 36 L HN 0.604 nan 8.230 nan 0.000 0.418 37 L N 3.545 124.919 121.223 0.252 0.000 2.388 37 L HA 0.805 5.144 4.340 -0.001 0.000 0.267 37 L C -0.315 176.780 176.870 0.375 0.000 0.995 37 L CA -0.293 54.736 54.840 0.315 0.000 0.864 37 L CB 1.219 43.449 42.059 0.285 0.000 1.216 37 L HN 0.671 nan 8.230 nan 0.000 0.430 38 A N 4.960 127.989 122.820 0.348 0.000 2.276 38 A HA 0.729 5.049 4.320 -0.001 0.000 0.300 38 A C -0.843 176.860 177.584 0.199 0.000 1.235 38 A CA -0.367 51.808 52.037 0.230 0.000 0.867 38 A CB 0.588 19.661 19.000 0.120 0.000 1.137 38 A HN 0.478 nan 8.150 nan 0.000 0.527 39 V N 3.968 124.001 119.914 0.199 0.000 2.588 39 V HA 0.245 4.364 4.120 -0.001 0.000 0.304 39 V C 0.113 176.299 176.094 0.153 0.000 1.042 39 V CA -0.762 61.668 62.300 0.216 0.000 0.877 39 V CB 1.584 33.616 31.823 0.348 0.000 0.996 39 V HN 0.985 nan 8.190 nan 0.000 0.425 40 H N 4.237 123.349 119.070 0.071 0.000 2.732 40 H HA 0.156 4.712 4.556 -0.001 0.000 0.351 40 H C 1.409 176.769 175.328 0.053 0.000 1.090 40 H CA 0.478 56.552 56.048 0.043 0.000 1.431 40 H CB 1.062 30.840 29.762 0.026 0.000 1.447 40 H HN 0.763 nan 8.280 nan 0.000 0.582 41 R N 3.992 124.327 120.500 -0.274 0.000 2.140 41 R HA -0.215 4.124 4.340 -0.001 0.000 0.250 41 R C 1.803 178.169 176.300 0.109 0.000 1.150 41 R CA 2.003 58.050 56.100 -0.088 0.000 0.966 41 R CB -0.050 30.129 30.300 -0.202 0.000 0.869 41 R HN 0.669 nan 8.270 nan 0.000 0.445 42 R N -0.161 120.536 120.500 0.329 0.000 2.096 42 R HA -0.075 4.265 4.340 -0.001 0.000 0.235 42 R C 2.410 178.797 176.300 0.145 0.000 1.127 42 R CA 1.340 57.575 56.100 0.226 0.000 0.968 42 R CB -0.324 30.101 30.300 0.209 0.000 0.861 42 R HN 0.373 nan 8.270 nan 0.000 0.440 43 A N 0.833 123.754 122.820 0.168 0.000 1.969 43 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 43 A C 2.079 179.728 177.584 0.108 0.000 1.169 43 A CA 1.076 53.184 52.037 0.118 0.000 0.635 43 A CB -0.300 18.778 19.000 0.130 0.000 0.810 43 A HN 0.172 nan 8.150 nan 0.000 0.445 44 L N -1.023 120.276 121.223 0.127 0.000 2.095 44 L HA -0.108 4.231 4.340 -0.001 0.000 0.204 44 L C 2.510 179.430 176.870 0.084 0.000 1.080 44 L CA 1.213 56.125 54.840 0.121 0.000 0.759 44 L CB -0.447 41.707 42.059 0.159 0.000 0.914 44 L HN 0.408 nan 8.230 nan 0.000 0.439 45 E N 0.163 120.407 120.200 0.073 0.000 2.085 45 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 45 E C 1.206 177.829 176.600 0.038 0.000 0.994 45 E CA 1.079 57.508 56.400 0.049 0.000 0.801 45 E CB -0.065 29.663 29.700 0.047 0.000 0.743 45 E HN 0.441 nan 8.360 nan 0.000 0.453 46 N N 0.709 119.435 118.700 0.044 0.000 2.314 46 N HA 0.008 4.747 4.740 -0.001 0.000 0.200 46 N C -0.497 175.029 175.510 0.027 0.000 1.135 46 N CA 0.243 53.312 53.050 0.031 0.000 0.835 46 N CB 0.633 39.138 38.487 0.030 0.000 0.989 46 N HN -0.003 nan 8.380 nan 0.000 0.478 47 T N 0.944 115.519 114.554 0.034 0.000 2.884 47 T HA 0.134 4.484 4.350 -0.001 0.000 0.298 47 T C 0.544 175.252 174.700 0.014 0.000 0.998 47 T CA -0.092 62.024 62.100 0.028 0.000 1.124 47 T CB 1.116 70.010 68.868 0.043 0.000 0.931 47 T HN -0.030 nan 8.240 nan 0.000 0.531 48 S N 2.884 118.588 115.700 0.007 0.000 2.537 48 S HA 0.140 4.609 4.470 -0.001 0.000 0.286 48 S C 0.689 175.283 174.600 -0.010 0.000 1.299 48 S CA -0.492 57.705 58.200 -0.005 0.000 1.067 48 S CB -0.119 63.077 63.200 -0.007 0.000 0.864 48 S HN 0.464 nan 8.310 nan 0.000 0.494 49 I N 2.808 123.358 120.570 -0.033 0.000 2.618 49 I HA -0.021 4.148 4.170 -0.001 0.000 0.284 49 I C 0.838 176.918 176.117 -0.061 0.000 1.146 49 I CA 0.049 61.308 61.300 -0.069 0.000 1.425 49 I CB 0.452 38.397 38.000 -0.092 0.000 1.383 49 I HN 0.487 nan 8.210 nan 0.000 0.562 50 S N 6.354 122.013 115.700 -0.069 0.000 2.525 50 S HA 0.122 4.591 4.470 -0.001 0.000 0.285 50 S C -0.191 174.378 174.600 -0.052 0.000 1.283 50 S CA -0.298 57.905 58.200 0.005 0.000 1.072 50 S CB 0.271 63.579 63.200 0.180 0.000 0.867 50 S HN 0.478 nan 8.310 nan 0.000 0.492 51 Q N 0.953 120.714 119.800 -0.064 0.000 2.397 51 Q HA 0.661 5.000 4.340 -0.001 0.000 0.275 51 Q C -0.035 175.848 176.000 -0.195 0.000 1.090 51 Q CA -0.694 55.030 55.803 -0.132 0.000 0.809 51 Q CB 2.380 31.060 28.738 -0.096 0.000 1.362 51 Q HN 0.962 nan 8.270 nan 0.000 0.431 52 G N 1.411 109.993 108.800 -0.363 0.000 2.570 52 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.686 52 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.686 52 G C -1.522 172.969 174.900 -0.683 0.000 1.257 52 G CA -0.981 43.878 45.100 -0.401 0.000 0.846 52 G HN 0.633 nan 8.290 nan 0.000 0.627 53 H N 1.185 120.132 119.070 -0.204 0.000 2.917 53 H HA 0.385 4.941 4.556 -0.001 0.000 0.279 53 H C -2.059 172.823 175.328 -0.744 0.000 1.211 53 H CA -0.679 55.166 56.048 -0.339 0.000 1.534 53 H CB 1.593 31.264 29.762 -0.152 0.000 1.581 53 H HN 0.630 nan 8.280 nan 0.000 0.510 54 P HA 0.262 nan 4.420 nan 0.000 0.279 54 P C -2.752 174.323 177.300 -0.375 0.000 1.252 54 P CA -1.622 61.012 63.100 -0.777 0.000 0.811 54 P CB 1.262 32.283 31.700 -1.131 0.000 1.035 55 P HA 0.247 nan 4.420 nan 0.000 0.276 55 P C -2.422 174.903 177.300 0.042 0.000 1.244 55 P CA -1.661 61.407 63.100 -0.052 0.000 0.801 55 P CB -0.742 31.003 31.700 0.075 0.000 1.006 56 P HA 0.007 nan 4.420 nan 0.000 0.270 56 P C -0.217 177.005 177.300 -0.130 0.000 1.223 56 P CA 0.017 63.087 63.100 -0.050 0.000 0.785 56 P CB 0.281 31.945 31.700 -0.061 0.000 0.923 57 V N 3.999 123.704 119.914 -0.349 0.000 2.485 57 V HA 0.038 4.157 4.120 -0.001 0.000 0.287 57 V C -1.675 174.220 176.094 -0.332 0.000 1.022 57 V CA -0.788 61.091 62.300 -0.701 0.000 1.067 57 V CB -0.670 30.820 31.823 -0.555 0.000 0.967 57 V HN 0.595 nan 8.190 nan 0.000 0.479 58 P HA 0.151 nan 4.420 nan 0.000 0.269 58 P C -0.119 177.130 177.300 -0.085 0.000 1.209 58 P CA -0.367 62.676 63.100 -0.095 0.000 0.776 58 P CB 0.435 32.124 31.700 -0.017 0.000 0.876 59 R N 3.599 124.069 120.500 -0.049 0.000 2.442 59 R HA 0.207 4.547 4.340 -0.001 0.000 0.291 59 R C -2.131 174.153 176.300 -0.025 0.000 1.069 59 R CA -1.458 54.620 56.100 -0.037 0.000 1.022 59 R CB -0.269 30.017 30.300 -0.024 0.000 0.976 59 R HN 0.354 nan 8.270 nan 0.000 0.443 60 P HA 0.094 nan 4.420 nan 0.000 0.269 60 P C -2.455 174.848 177.300 0.005 0.000 1.209 60 P CA -0.957 62.133 63.100 -0.018 0.000 0.776 60 P CB 0.130 31.818 31.700 -0.020 0.000 0.876 61 P HA 0.076 nan 4.420 nan 0.000 0.266 61 P C 0.826 178.146 177.300 0.035 0.000 1.195 61 P CA -0.110 63.014 63.100 0.039 0.000 0.768 61 P CB 0.567 32.309 31.700 0.070 0.000 0.838 62 R N 3.233 123.750 120.500 0.028 0.000 2.073 62 R HA -0.048 4.292 4.340 -0.001 0.000 0.234 62 R C 0.039 176.358 176.300 0.030 0.000 1.134 62 R CA 1.516 57.630 56.100 0.023 0.000 0.952 62 R CB -0.940 29.369 30.300 0.014 0.000 0.850 62 R HN 0.314 nan 8.270 nan 0.000 0.433 63 V N 1.778 121.713 119.914 0.035 0.000 2.372 63 V HA 0.319 4.438 4.120 -0.001 0.000 0.261 63 V C -0.537 175.595 176.094 0.063 0.000 1.055 63 V CA -0.308 62.015 62.300 0.038 0.000 0.930 63 V CB 1.015 32.851 31.823 0.022 0.000 1.031 63 V HN 0.011 nan 8.190 nan 0.000 0.479 64 V N 3.973 123.926 119.914 0.066 0.000 2.851 64 V HA 0.455 4.574 4.120 -0.001 0.000 0.307 64 V C -1.174 174.978 176.094 0.096 0.000 1.129 64 V CA -0.791 61.566 62.300 0.096 0.000 0.932 64 V CB 2.686 34.569 31.823 0.099 0.000 1.024 64 V HN 0.770 nan 8.190 nan 0.000 0.426 65 D N 3.341 123.812 120.400 0.118 0.000 2.233 65 D HA 0.547 5.186 4.640 -0.001 0.000 0.240 65 D C -0.416 176.095 176.300 0.350 0.000 1.074 65 D CA -0.186 53.907 54.000 0.156 0.000 0.838 65 D CB 1.890 42.654 40.800 -0.060 0.000 1.124 65 D HN 0.442 nan 8.370 nan 0.000 0.475 66 K N 2.085 122.688 120.400 0.340 0.000 2.378 66 K HA 0.615 4.934 4.320 -0.001 0.000 0.252 66 K C -1.748 174.939 176.600 0.145 0.000 0.931 66 K CA -0.865 55.571 56.287 0.247 0.000 0.794 66 K CB 1.413 33.992 32.500 0.131 0.000 1.181 66 K HN 0.227 nan 8.250 nan 0.000 0.425 67 L N 2.533 123.685 121.223 -0.119 0.000 2.406 67 L HA 0.537 4.877 4.340 -0.001 0.000 0.272 67 L C -1.532 175.229 176.870 -0.183 0.000 0.980 67 L CA 0.089 54.758 54.840 -0.284 0.000 0.831 67 L CB 2.055 43.629 42.059 -0.808 0.000 1.253 67 L HN 0.561 nan 8.230 nan 0.000 0.406 68 S N 5.644 121.281 115.700 -0.105 0.000 2.647 68 S HA 0.828 5.298 4.470 -0.001 0.000 0.300 68 S C -1.294 173.268 174.600 -0.064 0.000 1.129 68 S CA -0.489 57.670 58.200 -0.069 0.000 1.029 68 S CB 0.573 63.755 63.200 -0.031 0.000 1.007 68 S HN 0.599 nan 8.310 nan 0.000 0.484 69 L N 3.566 124.749 121.223 -0.066 0.000 2.408 69 L HA 0.617 4.956 4.340 -0.001 0.000 0.268 69 L C -0.799 176.050 176.870 -0.034 0.000 0.986 69 L CA -0.863 53.940 54.840 -0.062 0.000 0.820 69 L CB 2.069 44.067 42.059 -0.102 0.000 1.303 69 L HN 0.562 nan 8.230 nan 0.000 0.411 70 C N 3.482 122.768 119.300 -0.022 0.000 2.350 70 C HA 0.662 5.122 4.460 -0.001 0.000 0.348 70 C C 0.149 175.137 174.990 -0.003 0.000 1.260 70 C CA -0.461 58.556 59.018 -0.002 0.000 1.966 70 C CB 0.328 28.071 27.740 0.004 0.000 2.380 70 C HN 0.503 nan 8.230 nan 0.000 0.535 71 I N 2.685 123.268 120.570 0.021 0.000 2.466 71 I HA 0.439 4.608 4.170 -0.001 0.000 0.289 71 I C 0.346 176.496 176.117 0.056 0.000 1.026 71 I CA -0.213 61.106 61.300 0.032 0.000 1.078 71 I CB 1.427 39.464 38.000 0.062 0.000 1.249 71 I HN 0.721 nan 8.210 nan 0.000 0.429 72 A N 8.711 131.560 122.820 0.047 0.000 2.451 72 A HA 0.529 4.848 4.320 -0.001 0.000 0.266 72 A C -2.356 175.272 177.584 0.073 0.000 1.119 72 A CA -1.019 51.048 52.037 0.051 0.000 0.786 72 A CB -0.546 18.476 19.000 0.038 0.000 1.061 72 A HN 0.379 nan 8.150 nan 0.000 0.503 73 P HA 0.222 nan 4.420 nan 0.000 0.278 73 P C 0.979 178.317 177.300 0.062 0.000 1.258 73 P CA -0.010 63.138 63.100 0.080 0.000 0.811 73 P CB 1.212 32.956 31.700 0.073 0.000 1.063 74 G N 1.279 110.117 108.800 0.062 0.000 2.421 74 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.217 74 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.217 74 G C 0.552 175.473 174.900 0.036 0.000 1.143 74 G CA 0.443 45.571 45.100 0.048 0.000 0.784 74 G HN 0.648 nan 8.290 nan 0.000 0.541 75 K N -0.138 120.283 120.400 0.035 0.000 2.221 75 K HA 0.763 5.083 4.320 -0.001 0.000 0.243 75 K C -0.438 176.177 176.600 0.025 0.000 0.968 75 K CA -0.661 55.639 56.287 0.023 0.000 0.846 75 K CB 2.126 34.633 32.500 0.012 0.000 1.141 75 K HN -0.030 nan 8.250 nan 0.000 0.434 76 A N 1.401 124.231 122.820 0.017 0.000 2.425 76 A HA 0.245 4.564 4.320 -0.001 0.000 0.242 76 A C -0.032 177.563 177.584 0.019 0.000 1.077 76 A CA -0.609 51.438 52.037 0.017 0.000 0.781 76 A CB -0.034 18.972 19.000 0.011 0.000 1.020 76 A HN 0.823 nan 8.150 nan 0.000 0.494 77 C N 1.630 120.943 119.300 0.021 0.000 2.652 77 C HA 0.460 4.919 4.460 -0.001 0.000 0.412 77 C C 1.509 176.506 174.990 0.012 0.000 1.294 77 C CA -0.111 58.920 59.018 0.022 0.000 2.127 77 C CB -0.094 27.660 27.740 0.023 0.000 2.691 77 C HN 0.987 nan 8.230 nan 0.000 0.615 78 S N 2.593 118.298 115.700 0.010 0.000 2.579 78 S HA 0.140 4.609 4.470 -0.001 0.000 0.275 78 S C -1.824 172.773 174.600 -0.004 0.000 1.345 78 S CA -0.602 57.599 58.200 0.001 0.000 1.031 78 S CB 0.265 63.464 63.200 -0.001 0.000 0.892 78 S HN 0.604 nan 8.310 nan 0.000 0.529 79 P HA -0.027 nan 4.420 nan 0.000 0.216 79 P C 1.708 178.997 177.300 -0.019 0.000 1.153 79 P CA 1.707 64.800 63.100 -0.011 0.000 0.858 79 P CB -0.461 31.232 31.700 -0.011 0.000 0.789 80 G N -0.208 108.577 108.800 -0.025 0.000 2.408 80 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.217 80 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.217 80 G C 1.648 176.515 174.900 -0.054 0.000 1.150 80 G CA 0.859 45.935 45.100 -0.041 0.000 0.776 80 G HN 0.332 nan 8.290 nan 0.000 0.542 81 A N 0.684 123.482 122.820 -0.037 0.000 1.898 81 A HA 0.050 4.369 4.320 -0.001 0.000 0.216 81 A C 2.687 180.257 177.584 -0.023 0.000 1.181 81 A CA 2.167 54.184 52.037 -0.033 0.000 0.620 81 A CB -0.607 18.393 19.000 0.000 0.000 0.819 81 A HN 0.292 nan 8.150 nan 0.000 0.442 82 S N -0.833 114.859 115.700 -0.012 0.000 2.368 82 S HA -0.175 4.294 4.470 -0.001 0.000 0.225 82 S C 1.954 176.546 174.600 -0.013 0.000 1.030 82 S CA 1.425 59.622 58.200 -0.005 0.000 0.999 82 S CB -0.262 62.937 63.200 -0.001 0.000 0.844 82 S HN 0.723 nan 8.310 nan 0.000 0.459 83 E N 0.818 121.003 120.200 -0.024 0.000 2.049 83 E HA -0.199 4.150 4.350 -0.001 0.000 0.198 83 E C 2.034 178.612 176.600 -0.036 0.000 1.007 83 E CA 1.705 58.088 56.400 -0.029 0.000 0.809 83 E CB -0.226 29.452 29.700 -0.037 0.000 0.749 83 E HN 0.733 nan 8.360 nan 0.000 0.450 84 I N -1.601 118.927 120.570 -0.071 0.000 2.584 84 I HA -0.047 4.123 4.170 -0.001 0.000 0.255 84 I C 2.349 178.459 176.117 -0.011 0.000 1.145 84 I CA 1.445 62.682 61.300 -0.104 0.000 1.462 84 I CB -0.351 37.446 38.000 -0.339 0.000 1.102 84 I HN 0.029 nan 8.210 nan 0.000 0.433 85 T N -2.360 112.194 114.554 -0.000 0.000 3.051 85 T HA 0.358 4.708 4.350 -0.001 0.000 0.255 85 T C 1.743 176.462 174.700 0.032 0.000 1.085 85 T CA 0.532 62.657 62.100 0.042 0.000 1.109 85 T CB 0.070 68.963 68.868 0.041 0.000 0.921 85 T HN 0.698 nan 8.240 nan 0.000 0.488 86 G N 1.294 110.104 108.800 0.017 0.000 2.162 86 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.260 86 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.260 86 G C -0.119 174.789 174.900 0.014 0.000 0.976 86 G CA 0.443 45.551 45.100 0.013 0.000 0.655 86 G HN 0.649 nan 8.290 nan 0.000 0.533 87 L N 0.862 122.096 121.223 0.018 0.000 2.334 87 L HA 0.780 5.120 4.340 -0.001 0.000 0.273 87 L C 0.511 177.392 176.870 0.019 0.000 1.013 87 L CA -0.318 54.534 54.840 0.021 0.000 0.816 87 L CB 2.224 44.301 42.059 0.030 0.000 1.278 87 L HN 0.411 nan 8.230 nan 0.000 0.431 88 S N 0.291 116.002 115.700 0.019 0.000 2.569 88 S HA 0.344 4.813 4.470 -0.001 0.000 0.280 88 S C 0.302 174.914 174.600 0.021 0.000 1.111 88 S CA -0.897 57.314 58.200 0.018 0.000 0.887 88 S CB 2.153 65.361 63.200 0.012 0.000 1.095 88 S HN 0.687 nan 8.310 nan 0.000 0.476 89 K N 0.989 121.402 120.400 0.023 0.000 2.063 89 K HA -0.126 4.194 4.320 -0.001 0.000 0.208 89 K C 2.108 178.720 176.600 0.020 0.000 1.048 89 K CA 1.695 57.997 56.287 0.025 0.000 0.928 89 K CB -0.812 31.702 32.500 0.025 0.000 0.713 89 K HN 0.763 nan 8.250 nan 0.000 0.442 90 A N 1.044 123.873 122.820 0.016 0.000 1.883 90 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 90 A C 2.035 179.627 177.584 0.012 0.000 1.186 90 A CA 2.013 54.058 52.037 0.013 0.000 0.624 90 A CB -0.632 18.374 19.000 0.010 0.000 0.822 90 A HN 0.463 nan 8.150 nan 0.000 0.444 91 E N 0.014 120.221 120.200 0.012 0.000 2.107 91 E HA -0.051 4.298 4.350 -0.001 0.000 0.191 91 E C 1.860 178.467 176.600 0.012 0.000 0.982 91 E CA 0.915 57.322 56.400 0.011 0.000 0.809 91 E CB -0.413 29.293 29.700 0.010 0.000 0.756 91 E HN 0.579 nan 8.360 nan 0.000 0.459 92 L N 0.438 121.671 121.223 0.016 0.000 2.079 92 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 92 L C 2.382 179.261 176.870 0.015 0.000 1.081 92 L CA 1.638 56.488 54.840 0.017 0.000 0.752 92 L CB -0.347 41.726 42.059 0.024 0.000 0.896 92 L HN 0.202 nan 8.230 nan 0.000 0.433 93 E N -0.841 119.368 120.200 0.016 0.000 2.076 93 E HA -0.170 4.179 4.350 -0.001 0.000 0.190 93 E C 2.249 178.856 176.600 0.011 0.000 0.979 93 E CA 0.923 57.332 56.400 0.014 0.000 0.807 93 E CB -0.062 29.648 29.700 0.016 0.000 0.761 93 E HN 0.228 nan 8.360 nan 0.000 0.454 94 V N 1.374 121.294 119.914 0.010 0.000 2.759 94 V HA -0.207 3.912 4.120 -0.001 0.000 0.256 94 V C 1.421 177.519 176.094 0.007 0.000 1.080 94 V CA 1.653 63.957 62.300 0.008 0.000 1.101 94 V CB -0.156 31.671 31.823 0.007 0.000 0.698 94 V HN 0.240 nan 8.190 nan 0.000 0.477 95 Q N -0.513 119.291 119.800 0.007 0.000 2.222 95 Q HA 0.265 4.604 4.340 -0.001 0.000 0.206 95 Q C 1.356 177.359 176.000 0.004 0.000 0.877 95 Q CA 0.490 56.297 55.803 0.005 0.000 0.958 95 Q CB 0.525 29.267 28.738 0.005 0.000 1.075 95 Q HN 0.728 nan 8.270 nan 0.000 0.483 96 G N 1.857 110.661 108.800 0.005 0.000 2.160 96 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.251 96 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.251 96 G C -0.031 174.871 174.900 0.003 0.000 1.008 96 G CA -0.167 44.936 45.100 0.004 0.000 0.724 96 G HN 0.104 nan 8.290 nan 0.000 0.514 97 R N 0.332 120.835 120.500 0.005 0.000 2.491 97 R HA 0.347 4.687 4.340 -0.001 0.000 0.283 97 R C 0.910 177.214 176.300 0.007 0.000 1.072 97 R CA 0.076 56.178 56.100 0.003 0.000 1.048 97 R CB 0.368 30.673 30.300 0.008 0.000 0.983 97 R HN 0.651 nan 8.270 nan 0.000 0.450 98 Q N 1.962 121.761 119.800 -0.001 0.000 2.193 98 Q HA 0.331 4.670 4.340 -0.001 0.000 0.246 98 Q C 0.250 176.258 176.000 0.013 0.000 0.959 98 Q CA -0.867 54.938 55.803 0.003 0.000 0.904 98 Q CB 1.354 30.086 28.738 -0.010 0.000 1.238 98 Q HN 0.176 nan 8.270 nan 0.000 0.469 99 R N 0.386 120.907 120.500 0.034 0.000 2.822 99 R HA 0.098 4.438 4.340 -0.001 0.000 0.277 99 R C -0.188 176.165 176.300 0.089 0.000 1.102 99 R CA -0.129 56.017 56.100 0.076 0.000 1.207 99 R CB 0.116 30.468 30.300 0.086 0.000 1.139 99 R HN 0.584 nan 8.270 nan 0.000 0.557 100 F N 2.824 122.785 119.950 0.018 0.000 2.556 100 F HA -0.047 4.480 4.527 -0.001 0.000 0.344 100 F C 0.194 176.001 175.800 0.013 0.000 1.255 100 F CA -0.003 58.006 58.000 0.015 0.000 1.091 100 F CB -0.173 38.838 39.000 0.019 0.000 1.325 100 F HN 0.460 nan 8.300 nan 0.000 0.627 101 D N 1.975 122.445 120.400 0.117 0.000 2.687 101 D HA 0.178 4.817 4.640 -0.001 0.000 0.264 101 D C 0.475 176.816 176.300 0.068 0.000 1.091 101 D CA -0.652 53.413 54.000 0.107 0.000 1.123 101 D CB 0.329 41.160 40.800 0.053 0.000 1.407 101 D HN 0.132 nan 8.370 nan 0.000 0.591 102 D N -0.689 119.745 120.400 0.056 0.000 2.123 102 D HA -0.183 4.456 4.640 -0.001 0.000 0.196 102 D C 1.448 177.754 176.300 0.010 0.000 0.992 102 D CA 1.335 55.359 54.000 0.041 0.000 0.833 102 D CB -0.338 40.483 40.800 0.034 0.000 0.954 102 D HN 0.501 nan 8.370 nan 0.000 0.455 103 N N 0.063 118.759 118.700 -0.007 0.000 2.166 103 N HA -0.145 4.595 4.740 -0.001 0.000 0.186 103 N C 1.660 177.137 175.510 -0.055 0.000 1.019 103 N CA 0.517 53.553 53.050 -0.023 0.000 0.856 103 N CB -0.231 38.243 38.487 -0.023 0.000 0.993 103 N HN 0.053 nan 8.380 nan 0.000 0.426 104 L N 0.324 121.484 121.223 -0.104 0.000 2.083 104 L HA 0.121 4.460 4.340 -0.001 0.000 0.209 104 L C 2.089 178.863 176.870 -0.160 0.000 1.083 104 L CA 1.833 56.553 54.840 -0.201 0.000 0.752 104 L CB -1.155 40.653 42.059 -0.419 0.000 0.899 104 L HN 0.232 nan 8.230 nan 0.000 0.433 105 A N -0.286 122.489 122.820 -0.075 0.000 1.933 105 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 105 A C 2.249 179.835 177.584 0.002 0.000 1.175 105 A CA 2.026 54.064 52.037 0.002 0.000 0.628 105 A CB -0.827 18.213 19.000 0.066 0.000 0.814 105 A HN 0.512 nan 8.150 nan 0.000 0.444 106 I N -0.669 119.900 120.570 -0.002 0.000 2.226 106 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 106 I C 2.478 178.600 176.117 0.010 0.000 1.100 106 I CA 1.166 62.470 61.300 0.007 0.000 1.374 106 I CB -0.285 37.718 38.000 0.005 0.000 1.057 106 I HN 0.381 nan 8.210 nan 0.000 0.413 107 L N 0.483 121.700 121.223 -0.011 0.000 2.012 107 L HA -0.245 4.095 4.340 -0.001 0.000 0.210 107 L C 2.529 179.417 176.870 0.031 0.000 1.073 107 L CA 1.653 56.492 54.840 -0.003 0.000 0.748 107 L CB -0.143 41.887 42.059 -0.050 0.000 0.891 107 L HN 0.210 nan 8.230 nan 0.000 0.431 108 L N -0.727 120.493 121.223 -0.005 0.000 2.046 108 L HA -0.243 4.096 4.340 -0.001 0.000 0.208 108 L C 2.795 179.724 176.870 0.098 0.000 1.077 108 L CA 1.321 56.178 54.840 0.029 0.000 0.747 108 L CB -0.579 41.468 42.059 -0.020 0.000 0.896 108 L HN 0.288 nan 8.230 nan 0.000 0.432 109 R N 0.357 120.892 120.500 0.058 0.000 2.083 109 R HA -0.220 4.120 4.340 -0.001 0.000 0.237 109 R C 2.316 178.656 176.300 0.067 0.000 1.137 109 R CA 1.731 57.863 56.100 0.053 0.000 0.951 109 R CB -0.306 30.013 30.300 0.033 0.000 0.851 109 R HN 0.356 nan 8.270 nan 0.000 0.434 110 A N 0.018 122.882 122.820 0.072 0.000 1.972 110 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 110 A C 1.976 179.614 177.584 0.090 0.000 1.169 110 A CA 1.199 53.275 52.037 0.066 0.000 0.635 110 A CB -0.698 18.337 19.000 0.059 0.000 0.810 110 A HN 0.541 nan 8.150 nan 0.000 0.446 111 F N 0.398 120.344 119.950 -0.006 0.000 2.113 111 F HA -0.085 4.442 4.527 -0.001 0.000 0.297 111 F C 1.880 177.682 175.800 0.003 0.000 1.103 111 F CA 1.680 59.680 58.000 -0.000 0.000 1.248 111 F CB -0.191 38.807 39.000 -0.004 0.000 0.999 111 F HN 0.134 nan 8.300 nan 0.000 0.475 112 L N -0.064 121.255 121.223 0.159 0.000 2.093 112 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 112 L C 2.452 179.305 176.870 -0.027 0.000 1.085 112 L CA 1.461 56.336 54.840 0.059 0.000 0.755 112 L CB -0.836 41.274 42.059 0.084 0.000 0.904 112 L HN 0.192 nan 8.230 nan 0.000 0.435 113 Q N 0.517 120.308 119.800 -0.014 0.000 2.234 113 Q HA -0.184 4.156 4.340 -0.001 0.000 0.206 113 Q C 2.102 178.070 176.000 -0.053 0.000 0.980 113 Q CA 1.494 57.284 55.803 -0.022 0.000 0.869 113 Q CB -0.044 28.691 28.738 -0.005 0.000 0.912 113 Q HN 0.293 nan 8.270 nan 0.000 0.436 114 R N -0.206 120.229 120.500 -0.108 0.000 2.307 114 R HA 0.014 4.353 4.340 -0.001 0.000 0.199 114 R C -0.103 176.117 176.300 -0.133 0.000 1.000 114 R CA 0.239 56.259 56.100 -0.133 0.000 1.023 114 R CB 0.267 30.448 30.300 -0.198 0.000 0.908 114 R HN 0.291 nan 8.270 nan 0.000 0.473 115 Q N 1.126 120.852 119.800 -0.125 0.000 2.271 115 Q HA 0.301 4.640 4.340 -0.001 0.000 0.258 115 Q C -2.344 173.645 176.000 -0.018 0.000 0.936 115 Q CA -2.795 52.960 55.803 -0.079 0.000 0.909 115 Q CB 1.161 29.845 28.738 -0.090 0.000 1.253 115 Q HN -0.007 nan 8.270 nan 0.000 0.440 116 P HA 0.002 nan 4.420 nan 0.000 0.268 116 P C -0.458 176.853 177.300 0.019 0.000 1.204 116 P CA 0.019 63.143 63.100 0.040 0.000 0.768 116 P CB 0.778 32.543 31.700 0.109 0.000 0.842 117 Q N 2.997 122.814 119.800 0.027 0.000 2.205 117 Q HA 0.452 4.791 4.340 -0.001 0.000 0.249 117 Q C -2.163 173.859 176.000 0.037 0.000 0.948 117 Q CA -2.032 53.795 55.803 0.040 0.000 0.895 117 Q CB -0.144 28.626 28.738 0.053 0.000 1.249 117 Q HN 0.366 nan 8.270 nan 0.000 0.458 118 P HA 0.148 nan 4.420 nan 0.000 0.272 118 P C -0.766 176.578 177.300 0.075 0.000 1.223 118 P CA -0.360 62.807 63.100 0.111 0.000 0.784 118 P CB 0.642 32.384 31.700 0.071 0.000 0.923 119 C N 2.944 122.337 119.300 0.155 0.000 2.408 119 C HA 0.610 5.069 4.460 -0.001 0.000 0.321 119 C C -0.396 174.682 174.990 0.147 0.000 1.245 119 C CA -0.333 58.739 59.018 0.091 0.000 1.523 119 C CB -0.216 27.561 27.740 0.061 0.000 2.178 119 C HN 0.743 nan 8.230 nan 0.000 0.488 120 C N 7.797 127.130 119.300 0.055 0.000 2.322 120 C HA 0.600 5.060 4.460 -0.001 0.000 0.324 120 C C -0.264 174.728 174.990 0.004 0.000 1.249 120 C CA -0.692 58.366 59.018 0.067 0.000 1.453 120 C CB -0.594 27.161 27.740 0.025 0.000 2.145 120 C HN 0.911 nan 8.230 nan 0.000 0.466 121 L N 6.141 127.373 121.223 0.016 0.000 2.416 121 L HA 0.477 4.816 4.340 -0.001 0.000 0.272 121 L C -0.196 176.783 176.870 0.182 0.000 1.161 121 L CA -0.087 54.787 54.840 0.057 0.000 0.845 121 L CB 0.731 42.807 42.059 0.028 0.000 1.119 121 L HN 0.370 nan 8.230 nan 0.000 0.464 122 V N 2.682 122.706 119.914 0.183 0.000 2.407 122 V HA 0.764 4.883 4.120 -0.001 0.000 0.291 122 V C -0.024 176.288 176.094 0.365 0.000 1.018 122 V CA -0.440 62.021 62.300 0.268 0.000 0.842 122 V CB 1.359 33.193 31.823 0.019 0.000 0.996 122 V HN 0.882 nan 8.190 nan 0.000 0.426 123 A N 2.829 125.871 122.820 0.370 0.000 2.449 123 A HA 0.737 5.056 4.320 -0.001 0.000 0.302 123 A C -1.147 176.496 177.584 0.098 0.000 1.048 123 A CA -0.689 51.444 52.037 0.159 0.000 0.708 123 A CB 1.156 20.093 19.000 -0.107 0.000 1.274 123 A HN 0.922 nan 8.150 nan 0.000 0.410 124 H N 1.644 120.737 119.070 0.038 0.000 2.767 124 H HA 0.269 4.824 4.556 -0.001 0.000 0.316 124 H C 1.034 176.348 175.328 -0.023 0.000 1.059 124 H CA 1.794 57.859 56.048 0.028 0.000 1.461 124 H CB 0.140 29.926 29.762 0.041 0.000 1.475 124 H HN 0.848 nan 8.280 nan 0.000 0.531 125 N N 2.505 121.030 118.700 -0.292 0.000 2.725 125 N HA -0.218 4.522 4.740 -0.001 0.000 0.249 125 N C 1.114 176.539 175.510 -0.141 0.000 1.103 125 N CA 0.327 53.275 53.050 -0.170 0.000 0.707 125 N CB -0.780 37.652 38.487 -0.092 0.000 1.043 125 N HN 0.906 nan 8.380 nan 0.000 0.553 126 G N 0.163 108.781 108.800 -0.305 0.000 2.422 126 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.218 126 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.218 126 G C 1.063 175.653 174.900 -0.516 0.000 1.146 126 G CA 1.299 45.888 45.100 -0.851 0.000 0.769 126 G HN 0.444 nan 8.290 nan 0.000 0.547 127 D N 0.139 120.494 120.400 -0.074 0.000 2.178 127 D HA -0.005 4.635 4.640 -0.001 0.000 0.202 127 D C 2.618 178.964 176.300 0.077 0.000 0.974 127 D CA 0.607 54.688 54.000 0.135 0.000 0.841 127 D CB -0.042 40.847 40.800 0.149 0.000 0.953 127 D HN 0.298 nan 8.370 nan 0.000 0.478 128 R N -1.770 118.757 120.500 0.044 0.000 2.237 128 R HA 0.083 4.422 4.340 -0.001 0.000 0.195 128 R C 1.180 177.551 176.300 0.119 0.000 0.956 128 R CA 0.248 56.392 56.100 0.074 0.000 1.029 128 R CB 0.552 30.897 30.300 0.075 0.000 0.972 128 R HN 0.231 nan 8.270 nan 0.000 0.493 129 Y N 0.261 120.536 120.300 -0.041 0.000 3.183 129 Y HA 0.104 4.653 4.550 -0.001 0.000 0.200 129 Y C 1.453 177.342 175.900 -0.019 0.000 0.912 129 Y CA 0.320 58.410 58.100 -0.017 0.000 1.642 129 Y CB 0.338 38.791 38.460 -0.011 0.000 1.447 129 Y HN -0.213 nan 8.280 nan 0.000 0.421 130 D N 0.468 120.932 120.400 0.107 0.000 2.097 130 D HA -0.170 4.469 4.640 -0.001 0.000 0.195 130 D C 2.116 178.497 176.300 0.134 0.000 0.989 130 D CA 1.982 56.019 54.000 0.061 0.000 0.827 130 D CB -0.557 40.222 40.800 -0.036 0.000 0.966 130 D HN 0.392 nan 8.370 nan 0.000 0.456 131 F N 0.491 120.560 119.950 0.197 0.000 2.084 131 F HA -0.055 4.472 4.527 -0.001 0.000 0.296 131 F C -0.373 175.473 175.800 0.076 0.000 1.111 131 F CA 0.258 58.423 58.000 0.274 0.000 1.224 131 F CB -1.518 37.623 39.000 0.234 0.000 0.991 131 F HN 0.053 nan 8.300 nan 0.000 0.471 132 P HA -0.173 nan 4.420 nan 0.000 0.217 132 P C 1.906 179.153 177.300 -0.089 0.000 1.150 132 P CA 1.267 64.350 63.100 -0.028 0.000 0.832 132 P CB 0.000 31.675 31.700 -0.041 0.000 0.787 133 L N -1.196 119.959 121.223 -0.113 0.000 2.027 133 L HA -0.144 4.195 4.340 -0.001 0.000 0.206 133 L C 2.179 178.975 176.870 -0.124 0.000 1.074 133 L CA 1.349 56.078 54.840 -0.184 0.000 0.745 133 L CB -0.796 41.096 42.059 -0.280 0.000 0.898 133 L HN -0.028 nan 8.230 nan 0.000 0.433 134 L N 0.023 121.272 121.223 0.042 0.000 2.079 134 L HA -0.265 4.074 4.340 -0.001 0.000 0.210 134 L C 2.469 179.402 176.870 0.105 0.000 1.081 134 L CA 1.743 56.647 54.840 0.106 0.000 0.752 134 L CB -0.645 41.595 42.059 0.301 0.000 0.896 134 L HN 0.302 nan 8.230 nan 0.000 0.433 135 Q N -1.321 118.583 119.800 0.172 0.000 2.124 135 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 135 Q C 2.058 177.993 176.000 -0.108 0.000 0.977 135 Q CA 2.426 58.264 55.803 0.059 0.000 0.850 135 Q CB -0.301 28.360 28.738 -0.129 0.000 0.901 135 Q HN 0.499 nan 8.270 nan 0.000 0.429 136 T N 0.801 115.218 114.554 -0.229 0.000 2.777 136 T HA -0.099 4.250 4.350 -0.001 0.000 0.266 136 T C 1.354 175.839 174.700 -0.360 0.000 1.040 136 T CA 1.276 63.151 62.100 -0.374 0.000 1.141 136 T CB -0.143 68.314 68.868 -0.685 0.000 0.868 136 T HN 0.318 nan 8.240 nan 0.000 0.444 137 E N 1.114 121.056 120.200 -0.431 0.000 2.077 137 E HA -0.020 4.329 4.350 -0.001 0.000 0.193 137 E C 2.299 178.597 176.600 -0.504 0.000 0.989 137 E CA 0.800 56.800 56.400 -0.668 0.000 0.800 137 E CB -0.354 28.522 29.700 -1.372 0.000 0.746 137 E HN 0.468 nan 8.360 nan 0.000 0.452 138 L N 0.430 121.483 121.223 -0.284 0.000 2.141 138 L HA -0.079 4.261 4.340 -0.001 0.000 0.209 138 L C 2.498 179.353 176.870 -0.025 0.000 1.094 138 L CA 0.833 55.656 54.840 -0.028 0.000 0.763 138 L CB -0.437 41.671 42.059 0.083 0.000 0.908 138 L HN 0.037 nan 8.230 nan 0.000 0.437 139 A N 0.044 122.819 122.820 -0.076 0.000 2.015 139 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 139 A C 2.346 179.897 177.584 -0.054 0.000 1.163 139 A CA 1.124 53.123 52.037 -0.064 0.000 0.646 139 A CB -0.413 18.528 19.000 -0.099 0.000 0.806 139 A HN 0.322 nan 8.150 nan 0.000 0.448 140 R N -0.762 119.695 120.500 -0.071 0.000 2.189 140 R HA 0.096 4.435 4.340 -0.001 0.000 0.223 140 R C -0.097 176.206 176.300 0.006 0.000 1.092 140 R CA 0.229 56.307 56.100 -0.036 0.000 0.989 140 R CB -0.330 29.943 30.300 -0.046 0.000 0.876 140 R HN 0.439 nan 8.270 nan 0.000 0.457 141 L N 0.349 121.586 121.223 0.023 0.000 2.375 141 L HA 0.112 4.451 4.340 -0.001 0.000 0.271 141 L C 1.673 178.564 176.870 0.035 0.000 1.107 141 L CA -0.339 54.532 54.840 0.052 0.000 0.806 141 L CB 1.600 43.716 42.059 0.095 0.000 1.146 141 L HN 0.060 nan 8.230 nan 0.000 0.447 142 S N -0.690 115.030 115.700 0.034 0.000 2.395 142 S HA -0.066 4.403 4.470 -0.001 0.000 0.225 142 S C 0.943 175.558 174.600 0.024 0.000 1.027 142 S CA 0.442 58.657 58.200 0.024 0.000 0.965 142 S CB -0.601 62.612 63.200 0.022 0.000 0.812 142 S HN 0.795 nan 8.310 nan 0.000 0.482 143 T N 2.132 116.704 114.554 0.031 0.000 2.884 143 T HA 0.460 4.810 4.350 -0.001 0.000 0.298 143 T C -2.597 172.123 174.700 0.032 0.000 0.998 143 T CA -1.821 60.297 62.100 0.029 0.000 1.124 143 T CB 0.246 69.133 68.868 0.032 0.000 0.931 143 T HN 0.140 nan 8.240 nan 0.000 0.531 144 P HA 0.048 nan 4.420 nan 0.000 0.266 144 P C 0.159 177.480 177.300 0.035 0.000 1.186 144 P CA -0.178 62.936 63.100 0.025 0.000 0.767 144 P CB 0.329 32.039 31.700 0.016 0.000 0.820 145 S N 3.341 119.067 115.700 0.042 0.000 2.525 145 S HA 0.087 4.557 4.470 -0.001 0.000 0.285 145 S C -1.004 173.621 174.600 0.041 0.000 1.283 145 S CA -1.040 57.196 58.200 0.060 0.000 1.072 145 S CB -0.272 62.982 63.200 0.089 0.000 0.867 145 S HN 0.321 nan 8.310 nan 0.000 0.492 146 P HA 0.034 nan 4.420 nan 0.000 0.237 146 P C 0.752 178.042 177.300 -0.016 0.000 1.178 146 P CA 0.586 63.695 63.100 0.015 0.000 0.766 146 P CB 0.090 31.804 31.700 0.023 0.000 0.876 147 L N -0.840 120.361 121.223 -0.035 0.000 2.607 147 L HA 0.196 4.536 4.340 -0.001 0.000 0.228 147 L C 0.729 177.593 176.870 -0.010 0.000 1.123 147 L CA -0.217 54.549 54.840 -0.123 0.000 0.890 147 L CB -0.319 41.468 42.059 -0.453 0.000 1.103 147 L HN -0.128 nan 8.230 nan 0.000 0.468 148 D N 0.301 120.717 120.400 0.027 0.000 2.383 148 D HA 0.310 4.949 4.640 -0.001 0.000 0.252 148 D C 1.164 177.436 176.300 -0.047 0.000 1.166 148 D CA 1.316 55.319 54.000 0.006 0.000 0.879 148 D CB 1.043 41.846 40.800 0.005 0.000 1.164 148 D HN 0.240 nan 8.370 nan 0.000 0.462 149 G N 2.403 111.137 108.800 -0.110 0.000 2.195 149 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.246 149 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.246 149 G C 0.489 175.285 174.900 -0.173 0.000 0.984 149 G CA 0.478 45.491 45.100 -0.144 0.000 0.633 149 G HN 0.912 nan 8.290 nan 0.000 0.525 150 T N -1.042 113.419 114.554 -0.155 0.000 2.929 150 T HA 0.764 5.114 4.350 -0.001 0.000 0.284 150 T C 0.101 174.683 174.700 -0.197 0.000 1.014 150 T CA -0.776 61.268 62.100 -0.094 0.000 1.051 150 T CB 1.883 70.708 68.868 -0.072 0.000 1.028 150 T HN 0.271 nan 8.240 nan 0.000 0.485 151 F N 0.706 120.642 119.950 -0.022 0.000 2.411 151 F HA 0.704 5.230 4.527 -0.001 0.000 0.324 151 F C 0.924 176.676 175.800 -0.080 0.000 1.086 151 F CA -0.719 57.265 58.000 -0.027 0.000 1.028 151 F CB 1.347 40.339 39.000 -0.014 0.000 1.284 151 F HN 1.102 nan 8.300 nan 0.000 0.501 152 C N 0.019 119.370 119.300 0.084 0.000 3.086 152 C HA 0.927 5.387 4.460 -0.001 0.000 0.311 152 C C -1.223 173.788 174.990 0.035 0.000 1.260 152 C CA -1.081 57.836 59.018 -0.170 0.000 1.426 152 C CB 0.964 28.224 27.740 -0.800 0.000 1.826 152 C HN 0.754 nan 8.230 nan 0.000 0.474 153 V N 1.494 121.552 119.914 0.240 0.000 2.969 153 V HA 0.516 4.635 4.120 -0.001 0.000 0.304 153 V C -1.572 174.891 176.094 0.615 0.000 1.192 153 V CA 0.139 62.694 62.300 0.425 0.000 0.962 153 V CB 1.935 33.981 31.823 0.371 0.000 1.045 153 V HN 1.078 nan 8.190 nan 0.000 0.428 154 D N 2.737 123.454 120.400 0.528 0.000 2.280 154 D HA 0.244 4.883 4.640 -0.001 0.000 0.243 154 D C 1.181 177.617 176.300 0.227 0.000 1.129 154 D CA 0.429 54.621 54.000 0.321 0.000 0.848 154 D CB 2.082 43.003 40.800 0.202 0.000 1.107 154 D HN 0.651 nan 8.370 nan 0.000 0.471 155 S N 3.397 119.199 115.700 0.170 0.000 2.481 155 S HA -0.088 4.382 4.470 -0.001 0.000 0.231 155 S C 2.074 176.676 174.600 0.005 0.000 0.996 155 S CA 0.185 58.470 58.200 0.141 0.000 0.942 155 S CB -0.184 63.199 63.200 0.305 0.000 0.768 155 S HN 0.614 nan 8.310 nan 0.000 0.520 156 I N 2.048 122.541 120.570 -0.128 0.000 2.202 156 I HA -0.130 4.039 4.170 -0.001 0.000 0.242 156 I C 3.063 179.034 176.117 -0.244 0.000 1.091 156 I CA 1.242 62.417 61.300 -0.209 0.000 1.368 156 I CB -0.717 37.089 38.000 -0.323 0.000 1.058 156 I HN 0.423 nan 8.210 nan 0.000 0.410 157 A N 0.776 123.480 122.820 -0.193 0.000 1.972 157 A HA -0.115 4.205 4.320 -0.001 0.000 0.219 157 A C 2.527 179.720 177.584 -0.652 0.000 1.169 157 A CA 1.695 53.609 52.037 -0.204 0.000 0.635 157 A CB -0.691 18.381 19.000 0.118 0.000 0.810 157 A HN 0.440 nan 8.150 nan 0.000 0.446 158 A N -0.187 122.019 122.820 -1.023 0.000 1.845 158 A HA -0.065 4.254 4.320 -0.001 0.000 0.215 158 A C 2.047 179.170 177.584 -0.768 0.000 1.195 158 A CA 1.610 52.679 52.037 -1.613 0.000 0.616 158 A CB -0.599 17.911 19.000 -0.815 0.000 0.832 158 A HN 0.383 nan 8.150 nan 0.000 0.443 159 L N -0.491 120.545 121.223 -0.313 0.000 2.141 159 L HA -0.121 4.219 4.340 -0.001 0.000 0.209 159 L C 2.352 179.203 176.870 -0.031 0.000 1.094 159 L CA 1.769 56.577 54.840 -0.052 0.000 0.763 159 L CB -1.060 41.064 42.059 0.108 0.000 0.908 159 L HN 0.486 nan 8.230 nan 0.000 0.437 160 K N -0.295 119.999 120.400 -0.177 0.000 2.057 160 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 160 K C 2.146 178.679 176.600 -0.111 0.000 1.049 160 K CA 1.480 57.658 56.287 -0.182 0.000 0.931 160 K CB -0.032 32.247 32.500 -0.368 0.000 0.714 160 K HN 0.270 nan 8.250 nan 0.000 0.440 161 A N 1.103 123.788 122.820 -0.225 0.000 1.898 161 A HA -0.090 4.229 4.320 -0.001 0.000 0.216 161 A C 2.076 179.619 177.584 -0.068 0.000 1.181 161 A CA 1.100 53.048 52.037 -0.149 0.000 0.620 161 A CB -0.491 18.349 19.000 -0.266 0.000 0.819 161 A HN 0.137 nan 8.150 nan 0.000 0.442 162 L N -1.136 120.029 121.223 -0.097 0.000 2.044 162 L HA -0.135 4.204 4.340 -0.001 0.000 0.205 162 L C 2.626 179.597 176.870 0.169 0.000 1.075 162 L CA 1.709 56.569 54.840 0.033 0.000 0.747 162 L CB -0.508 41.592 42.059 0.069 0.000 0.903 162 L HN 0.513 nan 8.230 nan 0.000 0.435 163 E N 0.163 120.503 120.200 0.233 0.000 2.150 163 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 163 E C 1.426 178.131 176.600 0.175 0.000 0.985 163 E CA 0.794 57.359 56.400 0.274 0.000 0.814 163 E CB 0.237 30.055 29.700 0.195 0.000 0.752 163 E HN 0.496 nan 8.360 nan 0.000 0.466 164 Q N -0.186 119.685 119.800 0.119 0.000 2.217 164 Q HA 0.287 4.627 4.340 -0.001 0.000 0.226 164 Q C -0.438 175.606 176.000 0.074 0.000 0.875 164 Q CA -0.435 55.421 55.803 0.089 0.000 0.974 164 Q CB 1.409 30.191 28.738 0.072 0.000 1.079 164 Q HN 0.117 nan 8.270 nan 0.000 0.463 176 S N 0.606 116.177 115.700 -0.214 0.000 2.548 176 S HA 0.292 4.762 4.470 -0.001 0.000 0.277 176 S C 0.119 174.557 174.600 -0.271 0.000 1.315 176 S CA -0.183 57.935 58.200 -0.135 0.000 1.050 176 S CB 0.232 63.393 63.200 -0.065 0.000 0.918 176 S HN 0.225 nan 8.310 nan 0.000 0.497 177 Y N 2.754 123.073 120.300 0.031 0.000 2.607 177 Y HA 0.225 4.774 4.550 -0.001 0.000 0.266 177 Y C 1.399 177.418 175.900 0.199 0.000 1.178 177 Y CA -0.317 57.827 58.100 0.072 0.000 1.226 177 Y CB -0.037 38.441 38.460 0.029 0.000 1.144 177 Y HN 0.730 nan 8.280 nan 0.000 0.528 178 S N -0.471 115.362 115.700 0.222 0.000 2.573 178 S HA -0.041 4.428 4.470 -0.001 0.000 0.277 178 S C 1.339 176.004 174.600 0.108 0.000 1.346 178 S CA -0.565 57.764 58.200 0.215 0.000 1.034 178 S CB 0.994 64.249 63.200 0.093 0.000 0.879 178 S HN 0.443 nan 8.310 nan 0.000 0.528 179 L N 3.465 124.628 121.223 -0.101 0.000 2.013 179 L HA 0.051 4.390 4.340 -0.001 0.000 0.212 179 L C 2.461 179.226 176.870 -0.176 0.000 1.073 179 L CA 2.630 57.211 54.840 -0.431 0.000 0.753 179 L CB -1.434 40.352 42.059 -0.456 0.000 0.890 179 L HN 0.997 nan 8.230 nan 0.000 0.432 180 G N -1.988 106.741 108.800 -0.118 0.000 2.418 180 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.217 180 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.217 180 G C 1.583 176.484 174.900 0.000 0.000 1.158 180 G CA 0.890 45.956 45.100 -0.058 0.000 0.771 180 G HN 0.487 nan 8.290 nan 0.000 0.545 181 S N 0.627 116.311 115.700 -0.026 0.000 2.359 181 S HA -0.090 4.379 4.470 -0.001 0.000 0.224 181 S C 2.284 176.834 174.600 -0.083 0.000 1.035 181 S CA 1.162 59.328 58.200 -0.055 0.000 1.018 181 S CB -0.250 62.904 63.200 -0.077 0.000 0.876 181 S HN 0.405 nan 8.310 nan 0.000 0.448 182 I N -0.117 120.408 120.570 -0.075 0.000 2.179 182 I HA -0.204 3.966 4.170 -0.001 0.000 0.242 182 I C 2.261 178.311 176.117 -0.112 0.000 1.088 182 I CA 1.479 62.709 61.300 -0.117 0.000 1.357 182 I CB -0.467 37.501 38.000 -0.052 0.000 1.051 182 I HN 0.248 nan 8.210 nan 0.000 0.409 183 Y N 1.925 122.152 120.300 -0.121 0.000 2.114 183 Y HA -0.374 4.175 4.550 -0.001 0.000 0.282 183 Y C 3.023 178.924 175.900 0.002 0.000 1.165 183 Y CA 2.511 60.599 58.100 -0.020 0.000 1.148 183 Y CB -0.469 37.998 38.460 0.012 0.000 0.972 183 Y HN 0.319 nan 8.280 nan 0.000 0.504 184 T N -1.552 113.065 114.554 0.105 0.000 2.904 184 T HA -0.130 4.220 4.350 -0.001 0.000 0.267 184 T C 2.033 176.710 174.700 -0.039 0.000 1.059 184 T CA 1.223 63.352 62.100 0.049 0.000 1.137 184 T CB -0.366 68.531 68.868 0.048 0.000 0.879 184 T HN 0.337 nan 8.240 nan 0.000 0.467 185 R N 0.377 120.803 120.500 -0.123 0.000 2.081 185 R HA 0.096 4.435 4.340 -0.001 0.000 0.235 185 R C 2.562 178.763 176.300 -0.165 0.000 1.131 185 R CA 1.503 57.508 56.100 -0.158 0.000 0.960 185 R CB -0.521 29.645 30.300 -0.224 0.000 0.856 185 R HN 0.445 nan 8.270 nan 0.000 0.436 186 L N -1.375 119.574 121.223 -0.458 0.000 2.072 186 L HA -0.130 4.210 4.340 -0.001 0.000 0.205 186 L C 1.349 177.751 176.870 -0.780 0.000 1.079 186 L CA 1.369 55.680 54.840 -0.882 0.000 0.752 186 L CB -0.170 40.964 42.059 -1.541 0.000 0.906 186 L HN 0.241 nan 8.230 nan 0.000 0.436 187 Y N -3.767 116.403 120.300 -0.216 0.000 2.481 187 Y HA 0.061 4.611 4.550 -0.001 0.000 0.247 187 Y C -0.117 175.785 175.900 0.003 0.000 1.151 187 Y CA -0.923 57.033 58.100 -0.240 0.000 1.238 187 Y CB 0.508 38.665 38.460 -0.505 0.000 1.179 187 Y HN 0.034 nan 8.280 nan 0.000 0.524 188 W N 1.698 122.941 121.300 -0.095 0.000 5.538 188 W HA -0.233 4.427 4.660 -0.000 0.000 0.377 188 W C -0.517 175.999 176.519 -0.006 0.000 1.406 188 W CA -0.072 57.245 57.345 -0.047 0.000 0.940 188 W CB -2.500 26.942 29.460 -0.030 0.000 2.536 188 W HN 0.235 nan 8.180 nan 0.000 1.504 189 Q N -0.770 119.152 119.800 0.203 0.000 2.379 189 Q HA 0.742 5.082 4.340 -0.001 0.000 0.278 189 Q C -0.176 175.987 176.000 0.272 0.000 1.068 189 Q CA -0.594 55.327 55.803 0.196 0.000 0.816 189 Q CB 2.371 31.220 28.738 0.184 0.000 1.387 189 Q HN 0.055 nan 8.270 nan 0.000 0.413 190 A N 2.740 125.684 122.820 0.206 0.000 2.401 190 A HA 0.544 4.863 4.320 -0.001 0.000 0.259 190 A C -2.124 175.548 177.584 0.147 0.000 1.103 190 A CA -0.995 51.140 52.037 0.164 0.000 0.789 190 A CB -0.277 18.764 19.000 0.068 0.000 1.035 190 A HN 0.382 nan 8.150 nan 0.000 0.491 191 P HA 0.193 nan 4.420 nan 0.000 0.269 191 P C 0.023 177.180 177.300 -0.239 0.000 1.215 191 P CA 0.141 62.964 63.100 -0.461 0.000 0.780 191 P CB 0.499 31.849 31.700 -0.582 0.000 0.898 192 T N -2.547 111.857 114.554 -0.250 0.000 2.902 192 T HA 0.273 4.622 4.350 -0.001 0.000 0.283 192 T C -0.068 174.542 174.700 -0.149 0.000 1.009 192 T CA -0.673 61.342 62.100 -0.142 0.000 1.051 192 T CB 0.234 69.045 68.868 -0.095 0.000 0.999 192 T HN 0.483 nan 8.240 nan 0.000 0.474 193 D N 0.609 120.951 120.400 -0.097 0.000 2.699 193 D HA -0.138 4.501 4.640 -0.001 0.000 0.239 193 D C -0.319 175.915 176.300 -0.110 0.000 1.136 193 D CA 0.624 54.576 54.000 -0.079 0.000 0.668 193 D CB -1.667 39.092 40.800 -0.067 0.000 1.060 193 D HN 0.629 nan 8.370 nan 0.000 0.429 194 S N -0.049 115.569 115.700 -0.136 0.000 2.560 194 S HA -0.010 4.460 4.470 -0.001 0.000 0.284 194 S C 0.993 175.502 174.600 -0.151 0.000 1.327 194 S CA 0.016 58.064 58.200 -0.253 0.000 1.055 194 S CB 0.485 63.529 63.200 -0.260 0.000 0.868 194 S HN 0.351 nan 8.310 nan 0.000 0.506 195 H N -1.078 117.960 119.070 -0.053 0.000 2.862 195 H HA -0.140 4.416 4.556 -0.001 0.000 0.290 195 H C 0.376 175.691 175.328 -0.023 0.000 1.211 195 H CA 1.117 57.142 56.048 -0.037 0.000 1.140 195 H CB -2.626 27.115 29.762 -0.036 0.000 1.341 195 H HN 0.749 nan 8.280 nan 0.000 0.392 196 T N -3.905 110.662 114.554 0.021 0.000 2.856 196 T HA 0.781 5.131 4.350 -0.001 0.000 0.283 196 T C 1.338 176.041 174.700 0.005 0.000 1.008 196 T CA -0.281 61.830 62.100 0.018 0.000 0.997 196 T CB 2.548 71.416 68.868 0.000 0.000 0.992 196 T HN 0.220 nan 8.240 nan 0.000 0.454 197 A N 1.481 124.315 122.820 0.023 0.000 1.883 197 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 197 A C 2.180 179.772 177.584 0.014 0.000 1.186 197 A CA 1.993 54.048 52.037 0.030 0.000 0.624 197 A CB -1.019 18.005 19.000 0.041 0.000 0.822 197 A HN 1.019 nan 8.150 nan 0.000 0.444 198 E N -0.793 119.408 120.200 0.002 0.000 2.072 198 E HA -0.065 4.284 4.350 -0.001 0.000 0.191 198 E C 2.094 178.677 176.600 -0.028 0.000 0.985 198 E CA 0.874 57.271 56.400 -0.004 0.000 0.801 198 E CB -0.428 29.268 29.700 -0.006 0.000 0.750 198 E HN 0.507 nan 8.360 nan 0.000 0.452 199 G N 0.922 109.695 108.800 -0.045 0.000 2.446 199 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.217 199 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.217 199 G C 1.171 175.999 174.900 -0.119 0.000 1.168 199 G CA 1.155 46.204 45.100 -0.085 0.000 0.771 199 G HN 0.252 nan 8.290 nan 0.000 0.551 200 D N -0.032 120.308 120.400 -0.101 0.000 2.183 200 D HA -0.041 4.598 4.640 -0.001 0.000 0.203 200 D C 2.720 178.980 176.300 -0.066 0.000 0.969 200 D CA 0.346 54.276 54.000 -0.116 0.000 0.842 200 D CB -0.314 40.432 40.800 -0.091 0.000 0.957 200 D HN 0.194 nan 8.370 nan 0.000 0.484 201 V N 0.973 120.878 119.914 -0.016 0.000 2.343 201 V HA -0.193 3.926 4.120 -0.001 0.000 0.247 201 V C 2.530 178.598 176.094 -0.043 0.000 1.051 201 V CA 1.121 63.438 62.300 0.029 0.000 1.036 201 V CB -0.340 31.529 31.823 0.076 0.000 0.654 201 V HN 0.209 nan 8.190 nan 0.000 0.451 202 L N -0.659 120.522 121.223 -0.070 0.000 2.093 202 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 202 L C 2.582 179.376 176.870 -0.126 0.000 1.085 202 L CA 1.760 56.541 54.840 -0.099 0.000 0.755 202 L CB -0.986 41.023 42.059 -0.083 0.000 0.904 202 L HN 0.336 nan 8.230 nan 0.000 0.435 203 T N 0.371 114.826 114.554 -0.165 0.000 2.746 203 T HA -0.179 4.171 4.350 -0.001 0.000 0.267 203 T C 1.838 176.498 174.700 -0.068 0.000 1.039 203 T CA 1.252 63.223 62.100 -0.215 0.000 1.142 203 T CB -0.228 68.416 68.868 -0.374 0.000 0.866 203 T HN 0.115 nan 8.240 nan 0.000 0.444 204 L N 1.255 122.431 121.223 -0.079 0.000 2.046 204 L HA 0.061 4.400 4.340 -0.001 0.000 0.208 204 L C 2.158 178.965 176.870 -0.105 0.000 1.077 204 L CA 1.421 56.249 54.840 -0.019 0.000 0.747 204 L CB -0.917 41.188 42.059 0.076 0.000 0.896 204 L HN 0.192 nan 8.230 nan 0.000 0.432 205 L N -0.961 120.066 121.223 -0.328 0.000 2.012 205 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 205 L C 2.466 179.204 176.870 -0.221 0.000 1.073 205 L CA 2.199 56.668 54.840 -0.619 0.000 0.748 205 L CB -0.942 40.757 42.059 -0.601 0.000 0.891 205 L HN 0.299 nan 8.230 nan 0.000 0.431 206 S N -0.196 115.469 115.700 -0.058 0.000 2.370 206 S HA -0.178 4.291 4.470 -0.001 0.000 0.226 206 S C 1.948 176.693 174.600 0.242 0.000 1.033 206 S CA 1.951 60.190 58.200 0.064 0.000 1.011 206 S CB -0.555 62.730 63.200 0.142 0.000 0.852 206 S HN 0.511 nan 8.310 nan 0.000 0.457 207 I N 0.739 121.475 120.570 0.276 0.000 2.252 207 I HA -0.187 3.982 4.170 -0.001 0.000 0.245 207 I C 2.099 178.388 176.117 0.287 0.000 1.102 207 I CA 0.780 62.254 61.300 0.290 0.000 1.385 207 I CB -0.352 37.761 38.000 0.189 0.000 1.064 207 I HN 0.334 nan 8.210 nan 0.000 0.414 208 C N 0.077 119.505 119.300 0.212 0.000 2.456 208 C HA -0.081 4.379 4.460 -0.001 0.000 0.279 208 C C 2.513 177.641 174.990 0.231 0.000 1.427 208 C CA 0.473 59.643 59.018 0.253 0.000 1.778 208 C CB -1.146 26.797 27.740 0.338 0.000 1.842 208 C HN 0.507 nan 8.230 nan 0.000 0.531 209 Q N -1.327 118.587 119.800 0.191 0.000 2.425 209 Q HA -0.105 4.234 4.340 -0.001 0.000 0.204 209 Q C 1.739 177.879 176.000 0.233 0.000 0.933 209 Q CA 0.360 56.263 55.803 0.167 0.000 0.939 209 Q CB -0.030 28.765 28.738 0.094 0.000 1.044 209 Q HN 0.853 nan 8.270 nan 0.000 0.513 210 W N 2.017 123.390 121.300 0.123 0.000 2.354 210 W HA -0.143 4.517 4.660 -0.001 0.000 0.315 210 W C 0.174 176.723 176.519 0.050 0.000 1.206 210 W CA 1.252 58.657 57.345 0.100 0.000 1.290 210 W CB 0.376 29.860 29.460 0.040 0.000 1.152 210 W HN -0.295 nan 8.180 nan 0.000 0.489 211 K N 0.445 120.748 120.400 -0.162 0.000 2.679 211 K HA 0.146 4.465 4.320 -0.001 0.000 0.188 211 K C -2.058 174.499 176.600 -0.072 0.000 1.055 211 K CA -1.307 54.788 56.287 -0.319 0.000 1.006 211 K CB 1.738 33.890 32.500 -0.580 0.000 1.317 211 K HN -0.033 nan 8.250 nan 0.000 0.584 212 P HA -0.120 nan 4.420 nan 0.000 0.220 212 P C 0.827 178.159 177.300 0.053 0.000 1.152 212 P CA 1.083 64.222 63.100 0.065 0.000 0.812 212 P CB 0.536 32.280 31.700 0.073 0.000 0.792 213 Q N 0.284 120.093 119.800 0.014 0.000 2.083 213 Q HA 0.020 4.360 4.340 -0.001 0.000 0.198 213 Q C 2.455 178.470 176.000 0.025 0.000 0.969 213 Q CA 1.900 57.711 55.803 0.015 0.000 0.838 213 Q CB -1.237 27.498 28.738 -0.005 0.000 0.900 213 Q HN 0.189 nan 8.270 nan 0.000 0.436 214 A N 0.744 123.567 122.820 0.006 0.000 1.930 214 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 214 A C 1.908 179.556 177.584 0.107 0.000 1.175 214 A CA 0.871 52.927 52.037 0.032 0.000 0.627 214 A CB -0.644 18.335 19.000 -0.035 0.000 0.815 214 A HN 0.394 nan 8.150 nan 0.000 0.443 215 L N -0.244 121.042 121.223 0.104 0.000 1.994 215 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 215 L C 2.377 179.382 176.870 0.225 0.000 1.071 215 L CA 2.007 56.954 54.840 0.178 0.000 0.745 215 L CB -0.890 41.277 42.059 0.180 0.000 0.892 215 L HN 0.441 nan 8.230 nan 0.000 0.431 216 L N -0.272 121.035 121.223 0.141 0.000 2.079 216 L HA -0.294 4.045 4.340 -0.001 0.000 0.210 216 L C 2.769 179.667 176.870 0.047 0.000 1.081 216 L CA 1.639 56.526 54.840 0.080 0.000 0.752 216 L CB -0.379 41.699 42.059 0.031 0.000 0.896 216 L HN 0.468 nan 8.230 nan 0.000 0.433 217 Q N -0.862 118.982 119.800 0.073 0.000 2.084 217 Q HA -0.276 4.064 4.340 -0.001 0.000 0.202 217 Q C 2.138 178.207 176.000 0.115 0.000 0.978 217 Q CA 2.038 57.872 55.803 0.052 0.000 0.844 217 Q CB -0.279 28.498 28.738 0.066 0.000 0.898 217 Q HN 0.545 nan 8.270 nan 0.000 0.426 218 W N -0.172 121.163 121.300 0.058 0.000 2.381 218 W HA -0.168 4.491 4.660 -0.001 0.000 0.301 218 W C 1.762 178.391 176.519 0.183 0.000 1.205 218 W CA 1.380 58.824 57.345 0.165 0.000 1.285 218 W CB -0.161 29.378 29.460 0.131 0.000 1.133 218 W HN -0.043 nan 8.180 nan 0.000 0.521 219 V N 1.092 121.194 119.914 0.313 0.000 2.261 219 V HA -0.338 3.781 4.120 -0.001 0.000 0.246 219 V C 2.038 178.047 176.094 -0.142 0.000 1.047 219 V CA 2.426 64.794 62.300 0.112 0.000 1.015 219 V CB -1.008 30.907 31.823 0.153 0.000 0.642 219 V HN 0.070 nan 8.190 nan 0.000 0.446 220 D N -0.223 120.042 120.400 -0.225 0.000 2.149 220 D HA -0.180 4.460 4.640 -0.001 0.000 0.198 220 D C 2.203 178.376 176.300 -0.212 0.000 0.990 220 D CA 1.333 55.059 54.000 -0.457 0.000 0.839 220 D CB -0.147 40.248 40.800 -0.675 0.000 0.948 220 D HN 0.581 nan 8.370 nan 0.000 0.460 221 E N -0.844 119.190 120.200 -0.275 0.000 2.158 221 E HA -0.084 4.265 4.350 -0.001 0.000 0.191 221 E C 1.107 177.311 176.600 -0.659 0.000 0.982 221 E CA 0.677 56.814 56.400 -0.438 0.000 0.823 221 E CB 0.090 29.458 29.700 -0.554 0.000 0.766 221 E HN 0.467 nan 8.360 nan 0.000 0.468 222 H N -1.023 117.744 119.070 -0.504 0.000 2.893 222 H HA 0.343 4.899 4.556 -0.001 0.000 0.270 222 H C -0.123 175.012 175.328 -0.321 0.000 1.095 222 H CA 0.011 55.720 56.048 -0.566 0.000 1.186 222 H CB 0.895 29.917 29.762 -1.234 0.000 1.562 222 H HN -0.002 nan 8.280 nan 0.000 0.536 223 A N 2.296 125.040 122.820 -0.128 0.000 2.520 223 A HA 0.280 4.600 4.320 -0.001 0.000 0.245 223 A C 0.574 178.252 177.584 0.156 0.000 1.072 223 A CA -0.186 51.865 52.037 0.024 0.000 0.761 223 A CB -0.054 18.925 19.000 -0.034 0.000 1.004 223 A HN 0.580 nan 8.150 nan 0.000 0.499 224 R N 2.176 122.804 120.500 0.213 0.000 2.740 224 R HA 0.660 5.000 4.340 -0.001 0.000 0.282 224 R C -3.253 173.133 176.300 0.144 0.000 0.969 224 R CA -2.105 54.113 56.100 0.197 0.000 0.918 224 R CB 1.183 31.527 30.300 0.074 0.000 1.175 224 R HN 0.316 nan 8.270 nan 0.000 0.464 225 P HA -0.023 nan 4.420 nan 0.000 0.265 225 P C -0.249 176.953 177.300 -0.163 0.000 1.193 225 P CA -0.128 62.768 63.100 -0.340 0.000 0.765 225 P CB 0.185 31.674 31.700 -0.351 0.000 0.823 226 F N 3.258 123.038 119.950 -0.284 0.000 2.269 226 F HA -0.209 4.318 4.527 -0.001 0.000 0.301 226 F C 1.969 177.673 175.800 -0.160 0.000 1.082 226 F CA 1.989 59.850 58.000 -0.232 0.000 1.360 226 F CB -0.331 38.534 39.000 -0.225 0.000 1.041 226 F HN 0.261 nan 8.300 nan 0.000 0.512 227 S N -1.478 114.161 115.700 -0.101 0.000 2.507 227 S HA -0.165 4.304 4.470 -0.001 0.000 0.235 227 S C 1.828 176.320 174.600 -0.179 0.000 0.988 227 S CA 1.084 59.206 58.200 -0.130 0.000 0.944 227 S CB -1.374 61.779 63.200 -0.079 0.000 0.762 227 S HN 0.569 nan 8.310 nan 0.000 0.526 228 T N -0.763 113.676 114.554 -0.192 0.000 3.081 228 T HA 0.227 4.577 4.350 -0.001 0.000 0.255 228 T C 0.516 175.103 174.700 -0.189 0.000 1.113 228 T CA -0.185 61.823 62.100 -0.154 0.000 1.082 228 T CB -0.530 68.275 68.868 -0.105 0.000 0.939 228 T HN 0.170 nan 8.240 nan 0.000 0.506 229 V N 2.883 122.603 119.914 -0.323 0.000 2.479 229 V HA 0.188 4.307 4.120 -0.001 0.000 0.281 229 V C 0.488 176.414 176.094 -0.280 0.000 1.031 229 V CA -0.584 61.511 62.300 -0.341 0.000 1.038 229 V CB 0.171 31.624 31.823 -0.616 0.000 0.981 229 V HN 0.423 nan 8.190 nan 0.000 0.478 230 K N 6.414 126.716 120.400 -0.164 0.000 2.326 230 K HA 0.298 4.617 4.320 -0.001 0.000 0.275 230 K C -2.407 174.113 176.600 -0.133 0.000 1.018 230 K CA -1.374 54.837 56.287 -0.127 0.000 0.962 230 K CB 0.431 32.886 32.500 -0.076 0.000 0.953 230 K HN 0.407 nan 8.250 nan 0.000 0.475 231 P HA -0.010 nan 4.420 nan 0.000 0.271 231 P C 0.482 177.703 177.300 -0.133 0.000 1.218 231 P CA -0.121 62.882 63.100 -0.161 0.000 0.780 231 P CB 0.592 32.184 31.700 -0.180 0.000 0.901 232 M N 2.961 122.464 119.600 -0.161 0.000 2.080 232 M HA -0.135 4.345 4.480 -0.001 0.000 0.260 232 M C -0.150 176.181 176.300 0.053 0.000 1.068 232 M CA 2.042 57.306 55.300 -0.060 0.000 1.109 232 M CB -0.075 32.496 32.600 -0.048 0.000 1.342 232 M HN 0.459 nan 8.290 nan 0.000 0.405 233 Y N -2.986 117.275 120.300 -0.065 0.000 2.670 233 Y HA 0.631 5.180 4.550 -0.001 0.000 0.334 233 Y C -0.210 175.661 175.900 -0.048 0.000 1.185 233 Y CA -1.094 56.975 58.100 -0.051 0.000 1.053 233 Y CB 0.198 38.629 38.460 -0.048 0.000 1.298 233 Y HN 0.354 nan 8.280 nan 0.000 0.459 234 G N 0.000 108.887 108.800 0.145 0.000 5.446 234 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 234 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 234 G CA 0.000 45.138 45.100 0.064 0.000 0.502 234 G HN 0.000 nan 8.290 nan 0.000 0.925