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 3ap6_1_C DATA FIRST_RESID 8 DATA SEQUENCE LQNIIYNPVI PFVGTIPDQL DPGTLIVIRG HVPSDADRFQ VDLQNGSSVK DATA SEQUENCE PRADVAFHFN PRFKRAGCIV CNTLINEKWG REEITYDTPF KREKSFEIVI DATA SEQUENCE MVLKDKFQVA VNGKHTLLYG HRIGPEKIDT LGIYGKVNIH SIGFS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.908 176.870 0.064 0.000 1.165 8 L CA 0.000 54.867 54.840 0.044 0.000 0.813 8 L CB 0.000 42.065 42.059 0.010 0.000 0.961 9 Q N -0.094 119.765 119.800 0.099 0.000 2.421 9 Q HA 0.464 4.696 4.340 -0.180 0.000 0.280 9 Q C -0.953 175.149 176.000 0.170 0.000 1.085 9 Q CA -0.971 54.897 55.803 0.109 0.000 0.807 9 Q CB 2.254 31.049 28.738 0.095 0.000 1.405 9 Q HN 0.610 nan 8.270 nan 0.000 0.419 10 N N 0.513 119.285 118.700 0.119 0.000 2.671 10 N HA -0.192 4.440 4.740 -0.180 0.000 0.261 10 N C -1.352 174.265 175.510 0.180 0.000 1.053 10 N CA 0.321 53.449 53.050 0.130 0.000 0.732 10 N CB -1.194 37.333 38.487 0.066 0.000 0.887 10 N HN 0.424 nan 8.380 nan 0.000 0.546 11 I N 0.943 121.540 120.570 0.045 0.000 2.428 11 I HA 0.296 4.358 4.170 -0.180 0.000 0.289 11 I C 0.558 176.558 176.117 -0.195 0.000 1.019 11 I CA -0.512 60.703 61.300 -0.142 0.000 1.351 11 I CB 0.813 38.642 38.000 -0.285 0.000 1.412 11 I HN 0.151 nan 8.210 nan 0.000 0.513 12 I N 6.635 127.034 120.570 -0.285 0.000 2.378 12 I HA 0.291 4.353 4.170 -0.180 0.000 0.291 12 I C -0.819 175.068 176.117 -0.383 0.000 0.992 12 I CA -0.563 60.600 61.300 -0.228 0.000 1.154 12 I CB 1.369 39.246 38.000 -0.206 0.000 1.315 12 I HN 0.401 nan 8.210 nan 0.000 0.448 13 Y N 4.550 124.822 120.300 -0.048 0.000 2.352 13 Y HA 0.324 4.767 4.550 -0.179 0.000 0.339 13 Y C 0.899 176.769 175.900 -0.051 0.000 0.992 13 Y CA -0.717 57.355 58.100 -0.046 0.000 1.100 13 Y CB 0.937 39.384 38.460 -0.021 0.000 1.192 13 Y HN 0.540 nan 8.280 nan 0.000 0.458 14 N N 2.084 120.844 118.700 0.100 0.000 2.705 14 N HA -0.146 4.485 4.740 -0.180 0.000 0.255 14 N C -2.705 172.815 175.510 0.016 0.000 1.008 14 N CA 0.219 53.303 53.050 0.057 0.000 0.742 14 N CB -0.691 37.841 38.487 0.074 0.000 0.906 14 N HN 0.417 nan 8.380 nan 0.000 0.541 15 P HA 0.166 nan 4.420 nan 0.000 0.275 15 P C 0.311 177.630 177.300 0.032 0.000 1.228 15 P CA -0.322 62.774 63.100 -0.007 0.000 0.786 15 P CB 0.911 32.511 31.700 -0.166 0.000 0.927 16 V N 3.589 123.552 119.914 0.082 0.000 2.740 16 V HA 0.037 4.049 4.120 -0.180 0.000 0.303 16 V C 0.878 177.023 176.094 0.085 0.000 1.054 16 V CA -0.000 62.339 62.300 0.066 0.000 1.106 16 V CB -0.026 31.836 31.823 0.065 0.000 0.957 16 V HN 0.366 nan 8.190 nan 0.000 0.486 17 I N 5.928 126.526 120.570 0.047 0.000 2.336 17 I HA 0.403 4.465 4.170 -0.180 0.000 0.292 17 I C -1.686 174.467 176.117 0.059 0.000 0.991 17 I CA -2.399 58.928 61.300 0.046 0.000 1.227 17 I CB 1.189 39.190 38.000 0.002 0.000 1.366 17 I HN 0.541 nan 8.210 nan 0.000 0.466 18 P HA 0.269 nan 4.420 nan 0.000 0.275 18 P C -1.060 176.257 177.300 0.030 0.000 1.227 18 P CA -0.172 62.953 63.100 0.042 0.000 0.781 18 P CB 0.905 32.701 31.700 0.159 0.000 0.906 19 F N 3.281 123.110 119.950 -0.200 0.000 2.436 19 F HA 0.487 4.906 4.527 -0.179 0.000 0.340 19 F C -1.126 174.554 175.800 -0.201 0.000 1.113 19 F CA -0.689 57.222 58.000 -0.149 0.000 1.022 19 F CB 1.447 40.378 39.000 -0.115 0.000 1.128 19 F HN 0.064 nan 8.300 nan 0.000 0.466 20 V N 5.292 124.632 119.914 -0.956 0.000 2.525 20 V HA 0.798 4.810 4.120 -0.180 0.000 0.299 20 V C -0.131 175.345 176.094 -1.029 0.000 1.034 20 V CA -0.514 61.332 62.300 -0.758 0.000 0.863 20 V CB 1.271 32.919 31.823 -0.292 0.000 0.999 20 V HN 1.067 nan 8.190 nan 0.000 0.423 21 G N 1.793 110.119 108.800 -0.790 0.000 2.667 21 G HA2 0.582 4.434 3.960 -0.180 0.000 0.298 21 G HA3 0.582 4.434 3.960 -0.180 0.000 0.298 21 G C -0.710 174.153 174.900 -0.062 0.000 1.377 21 G CA -0.515 44.353 45.100 -0.386 0.000 0.964 21 G HN 0.477 nan 8.290 nan 0.000 0.493 22 T N 1.820 116.359 114.554 -0.025 0.000 2.851 22 T HA 0.297 4.538 4.350 -0.180 0.000 0.298 22 T C 0.707 175.404 174.700 -0.004 0.000 0.977 22 T CA 0.246 62.341 62.100 -0.008 0.000 1.126 22 T CB 0.567 69.421 68.868 -0.024 0.000 0.916 22 T HN 0.264 nan 8.240 nan 0.000 0.529 23 I N 6.575 127.131 120.570 -0.024 0.000 2.416 23 I HA 0.152 4.213 4.170 -0.180 0.000 0.288 23 I C -0.818 175.155 176.117 -0.240 0.000 1.051 23 I CA -1.957 59.247 61.300 -0.160 0.000 1.375 23 I CB 1.515 39.489 38.000 -0.043 0.000 1.407 23 I HN 0.546 nan 8.210 nan 0.000 0.516 24 P HA -0.100 nan 4.420 nan 0.000 0.214 24 P C 0.173 177.363 177.300 -0.183 0.000 1.162 24 P CA 1.256 64.199 63.100 -0.261 0.000 0.879 24 P CB 0.232 31.751 31.700 -0.301 0.000 0.786 25 D N -0.837 119.437 120.400 -0.211 0.000 2.228 25 D HA 0.102 4.634 4.640 -0.180 0.000 0.247 25 D C -0.399 175.863 176.300 -0.062 0.000 0.995 25 D CA -0.717 53.221 54.000 -0.103 0.000 0.903 25 D CB 1.484 42.239 40.800 -0.074 0.000 1.205 25 D HN -0.127 nan 8.370 nan 0.000 0.459 26 Q N 1.903 121.687 119.800 -0.026 0.000 2.315 26 Q HA 0.050 4.282 4.340 -0.180 0.000 0.289 26 Q C -0.191 175.823 176.000 0.023 0.000 1.044 26 Q CA 0.021 55.823 55.803 -0.001 0.000 0.920 26 Q CB 0.534 29.270 28.738 -0.004 0.000 1.214 26 Q HN 0.440 nan 8.270 nan 0.000 0.392 27 L N 5.279 126.533 121.223 0.051 0.000 2.391 27 L HA 0.136 4.368 4.340 -0.180 0.000 0.249 27 L C -0.108 176.793 176.870 0.050 0.000 1.308 27 L CA -0.354 54.540 54.840 0.090 0.000 1.209 27 L CB -0.390 41.767 42.059 0.163 0.000 1.401 27 L HN 0.558 nan 8.230 nan 0.000 0.416 28 D N 2.488 122.910 120.400 0.036 0.000 2.358 28 D HA 0.230 4.762 4.640 -0.180 0.000 0.244 28 D C -2.123 174.194 176.300 0.028 0.000 1.163 28 D CA -1.389 52.621 54.000 0.017 0.000 0.945 28 D CB 0.748 41.556 40.800 0.013 0.000 1.152 28 D HN 0.085 nan 8.370 nan 0.000 0.451 29 P HA 0.067 nan 4.420 nan 0.000 0.264 29 P C 0.765 178.085 177.300 0.033 0.000 1.183 29 P CA 0.771 63.883 63.100 0.021 0.000 0.763 29 P CB 0.422 32.127 31.700 0.009 0.000 0.807 30 G N 1.341 110.166 108.800 0.042 0.000 2.176 30 G HA2 -0.223 3.629 3.960 -0.180 0.000 0.253 30 G HA3 -0.223 3.629 3.960 -0.180 0.000 0.253 30 G C 0.333 175.274 174.900 0.069 0.000 0.979 30 G CA 0.067 45.195 45.100 0.048 0.000 0.641 30 G HN 0.606 nan 8.290 nan 0.000 0.530 31 T N 1.684 116.291 114.554 0.088 0.000 2.901 31 T HA 0.532 4.773 4.350 -0.180 0.000 0.301 31 T C 0.502 175.284 174.700 0.138 0.000 1.012 31 T CA 0.302 62.476 62.100 0.122 0.000 1.135 31 T CB 1.057 70.014 68.868 0.148 0.000 0.936 31 T HN 0.374 nan 8.240 nan 0.000 0.539 32 L N 4.061 125.364 121.223 0.133 0.000 2.329 32 L HA 0.616 4.848 4.340 -0.180 0.000 0.279 32 L C -0.252 176.662 176.870 0.074 0.000 1.014 32 L CA -0.880 54.017 54.840 0.096 0.000 0.814 32 L CB 1.510 43.604 42.059 0.058 0.000 1.257 32 L HN 0.483 nan 8.230 nan 0.000 0.424 33 I N 3.272 123.844 120.570 0.004 0.000 2.406 33 I HA 0.435 4.497 4.170 -0.180 0.000 0.290 33 I C -0.750 175.253 176.117 -0.190 0.000 0.999 33 I CA -0.824 60.359 61.300 -0.194 0.000 1.124 33 I CB 2.132 40.054 38.000 -0.130 0.000 1.289 33 I HN 0.206 nan 8.210 nan 0.000 0.441 34 V N 7.582 127.334 119.914 -0.270 0.000 2.407 34 V HA 0.479 4.491 4.120 -0.180 0.000 0.291 34 V C -0.151 175.834 176.094 -0.181 0.000 1.018 34 V CA -0.363 61.840 62.300 -0.161 0.000 0.842 34 V CB 1.893 33.648 31.823 -0.113 0.000 0.996 34 V HN 0.502 nan 8.190 nan 0.000 0.426 35 I N 5.448 125.963 120.570 -0.091 0.000 2.410 35 I HA 0.543 4.605 4.170 -0.180 0.000 0.286 35 I C 0.027 176.168 176.117 0.040 0.000 1.009 35 I CA -0.519 60.747 61.300 -0.056 0.000 1.111 35 I CB 1.631 39.626 38.000 -0.007 0.000 1.262 35 I HN 0.458 nan 8.210 nan 0.000 0.443 36 R N 4.196 124.643 120.500 -0.089 0.000 2.532 36 R HA 0.855 5.087 4.340 -0.180 0.000 0.295 36 R C 0.019 175.962 176.300 -0.594 0.000 0.968 36 R CA -0.653 55.315 56.100 -0.221 0.000 0.916 36 R CB 2.288 32.526 30.300 -0.103 0.000 1.124 36 R HN 0.857 nan 8.270 nan 0.000 0.463 37 G N 1.089 109.130 108.800 -1.266 0.000 2.428 37 G HA2 0.225 4.077 3.960 -0.180 0.000 0.305 37 G HA3 0.225 4.077 3.960 -0.180 0.000 0.305 37 G C -1.830 172.054 174.900 -1.694 0.000 1.260 37 G CA -0.614 43.398 45.100 -1.813 0.000 0.853 37 G HN 0.715 nan 8.290 nan 0.000 0.480 38 H N -1.859 116.580 119.070 -1.052 0.000 3.008 38 H HA 0.678 5.127 4.556 -0.179 0.000 0.354 38 H C -1.638 173.653 175.328 -0.062 0.000 1.252 38 H CA -0.815 54.995 56.048 -0.397 0.000 1.117 38 H CB 1.398 31.091 29.762 -0.114 0.000 1.857 38 H HN 0.531 nan 8.280 nan 0.000 0.547 39 V N 3.659 123.652 119.914 0.132 0.000 2.406 39 V HA 0.242 4.254 4.120 -0.180 0.000 0.272 39 V C -1.972 174.091 176.094 -0.051 0.000 1.043 39 V CA -1.466 60.801 62.300 -0.055 0.000 0.915 39 V CB 0.922 32.703 31.823 -0.069 0.000 0.988 39 V HN 0.604 nan 8.190 nan 0.000 0.466 40 P HA 0.093 nan 4.420 nan 0.000 0.272 40 P C 0.969 178.229 177.300 -0.066 0.000 1.230 40 P CA -0.096 62.976 63.100 -0.047 0.000 0.788 40 P CB 0.831 32.478 31.700 -0.087 0.000 0.949 41 S N 0.525 116.218 115.700 -0.013 0.000 2.419 41 S HA -0.198 4.164 4.470 -0.180 0.000 0.235 41 S C 1.034 175.607 174.600 -0.044 0.000 1.019 41 S CA 1.547 59.733 58.200 -0.023 0.000 0.982 41 S CB -1.080 62.121 63.200 0.002 0.000 0.789 41 S HN 0.603 nan 8.310 nan 0.000 0.490 42 D N 1.593 121.965 120.400 -0.047 0.000 2.342 42 D HA 0.377 4.909 4.640 -0.180 0.000 0.221 42 D C 0.438 176.705 176.300 -0.054 0.000 1.101 42 D CA 0.099 54.078 54.000 -0.036 0.000 0.837 42 D CB -0.326 40.463 40.800 -0.017 0.000 0.938 42 D HN 0.521 nan 8.370 nan 0.000 0.508 43 A N 0.515 123.258 122.820 -0.128 0.000 2.440 43 A HA 0.215 4.427 4.320 -0.180 0.000 0.251 43 A C 0.619 178.179 177.584 -0.040 0.000 1.089 43 A CA -0.241 51.707 52.037 -0.147 0.000 0.779 43 A CB 0.537 19.310 19.000 -0.379 0.000 1.022 43 A HN -0.022 nan 8.150 nan 0.000 0.492 44 D N 0.440 120.883 120.400 0.072 0.000 2.379 44 D HA 0.125 4.657 4.640 -0.180 0.000 0.218 44 D C 0.627 177.093 176.300 0.276 0.000 1.006 44 D CA 0.999 55.093 54.000 0.157 0.000 0.893 44 D CB 0.277 41.126 40.800 0.081 0.000 1.019 44 D HN 0.803 nan 8.370 nan 0.000 0.503 45 R N -0.476 120.171 120.500 0.245 0.000 2.709 45 R HA 0.498 4.730 4.340 -0.180 0.000 0.270 45 R C -1.443 175.005 176.300 0.246 0.000 1.038 45 R CA -0.960 55.267 56.100 0.212 0.000 0.872 45 R CB 0.788 31.086 30.300 -0.004 0.000 1.259 45 R HN -0.042 nan 8.270 nan 0.000 0.473 46 F N -0.611 119.345 119.950 0.010 0.000 2.664 46 F HA 0.637 5.056 4.527 -0.180 0.000 0.317 46 F C -1.574 174.143 175.800 -0.138 0.000 1.108 46 F CA -1.009 56.967 58.000 -0.040 0.000 0.957 46 F CB 2.029 41.005 39.000 -0.039 0.000 1.365 46 F HN 0.769 nan 8.300 nan 0.000 0.475 47 Q N 1.113 120.960 119.800 0.079 0.000 2.416 47 Q HA 0.721 4.953 4.340 -0.180 0.000 0.281 47 Q C -2.307 173.768 176.000 0.125 0.000 1.067 47 Q CA -1.163 54.577 55.803 -0.106 0.000 0.809 47 Q CB 2.734 31.436 28.738 -0.059 0.000 1.418 47 Q HN 0.694 nan 8.270 nan 0.000 0.411 48 V N 2.152 122.071 119.914 0.009 0.000 2.378 48 V HA 0.363 4.375 4.120 -0.180 0.000 0.288 48 V C -1.163 174.914 176.094 -0.029 0.000 1.016 48 V CA -0.526 61.794 62.300 0.034 0.000 0.840 48 V CB 1.458 33.271 31.823 -0.017 0.000 0.994 48 V HN 0.731 nan 8.190 nan 0.000 0.431 49 D N 4.737 125.201 120.400 0.105 0.000 2.391 49 D HA 0.507 5.039 4.640 -0.180 0.000 0.245 49 D C -0.442 175.938 176.300 0.133 0.000 1.069 49 D CA -0.209 53.884 54.000 0.156 0.000 0.831 49 D CB 2.408 43.418 40.800 0.350 0.000 1.204 49 D HN 0.334 nan 8.370 nan 0.000 0.503 50 L N 2.577 123.867 121.223 0.113 0.000 2.255 50 L HA 0.326 4.558 4.340 -0.180 0.000 0.289 50 L C 0.423 177.397 176.870 0.173 0.000 1.046 50 L CA -0.443 54.493 54.840 0.160 0.000 0.816 50 L CB 0.603 42.773 42.059 0.186 0.000 1.197 50 L HN 0.104 nan 8.230 nan 0.000 0.427 51 Q N 2.101 121.990 119.800 0.148 0.000 2.301 51 Q HA 0.304 4.536 4.340 -0.180 0.000 0.267 51 Q C -0.537 175.518 176.000 0.092 0.000 1.035 51 Q CA -0.904 54.968 55.803 0.114 0.000 0.856 51 Q CB 2.437 31.239 28.738 0.107 0.000 1.337 51 Q HN 0.346 nan 8.270 nan 0.000 0.450 52 N N 0.940 119.678 118.700 0.064 0.000 2.645 52 N HA 0.320 4.952 4.740 -0.180 0.000 0.233 52 N C -0.208 175.318 175.510 0.026 0.000 1.058 52 N CA 1.052 54.128 53.050 0.044 0.000 0.942 52 N CB 0.153 38.661 38.487 0.034 0.000 1.210 52 N HN 0.820 nan 8.380 nan 0.000 0.512 53 G N 1.863 110.678 108.800 0.026 0.000 2.741 53 G HA2 -0.209 3.642 3.960 -0.180 0.000 0.222 53 G HA3 -0.209 3.642 3.960 -0.180 0.000 0.222 53 G C 0.023 174.935 174.900 0.019 0.000 1.364 53 G CA 0.046 45.154 45.100 0.015 0.000 0.866 53 G HN 1.061 nan 8.290 nan 0.000 0.555 54 S N -1.738 113.968 115.700 0.009 0.000 2.952 54 S HA 0.605 4.967 4.470 -0.180 0.000 0.251 54 S C 0.588 175.192 174.600 0.007 0.000 1.021 54 S CA 1.072 59.281 58.200 0.015 0.000 1.067 54 S CB 0.682 63.884 63.200 0.002 0.000 1.002 54 S HN 1.954 nan 8.310 nan 0.000 0.574 55 S N 0.830 116.528 115.700 -0.004 0.000 2.558 55 S HA 0.280 4.642 4.470 -0.180 0.000 0.288 55 S C 1.203 175.793 174.600 -0.017 0.000 1.318 55 S CA -0.317 57.876 58.200 -0.012 0.000 1.056 55 S CB 0.614 63.803 63.200 -0.019 0.000 0.853 55 S HN 0.290 nan 8.310 nan 0.000 0.505 56 V N 4.478 124.382 119.914 -0.017 0.000 2.436 56 V HA 0.281 4.292 4.120 -0.180 0.000 0.240 56 V C 0.974 177.048 176.094 -0.033 0.000 1.040 56 V CA 1.072 63.359 62.300 -0.023 0.000 1.052 56 V CB -0.300 31.516 31.823 -0.012 0.000 0.707 56 V HN 0.830 nan 8.190 nan 0.000 0.469 57 K N 1.895 122.279 120.400 -0.027 0.000 2.640 57 K HA 0.378 4.590 4.320 -0.180 0.000 0.245 57 K C -2.767 173.817 176.600 -0.027 0.000 0.962 57 K CA -1.433 54.835 56.287 -0.031 0.000 0.896 57 K CB 1.847 34.332 32.500 -0.025 0.000 1.147 57 K HN 0.202 nan 8.250 nan 0.000 0.445 58 P HA 0.095 nan 4.420 nan 0.000 0.271 58 P C -0.879 176.389 177.300 -0.054 0.000 1.218 58 P CA -0.424 62.649 63.100 -0.045 0.000 0.780 58 P CB 0.748 32.421 31.700 -0.045 0.000 0.901 59 R N 1.545 122.000 120.500 -0.075 0.000 2.442 59 R HA 0.369 4.601 4.340 -0.180 0.000 0.291 59 R C 0.089 176.333 176.300 -0.095 0.000 1.069 59 R CA -0.385 55.661 56.100 -0.091 0.000 1.022 59 R CB 0.115 30.338 30.300 -0.128 0.000 0.976 59 R HN 0.640 nan 8.270 nan 0.000 0.443 60 A N 4.687 127.467 122.820 -0.067 0.000 2.584 60 A HA -0.040 4.171 4.320 -0.180 0.000 0.239 60 A C -0.436 177.099 177.584 -0.081 0.000 1.043 60 A CA 0.057 52.064 52.037 -0.050 0.000 0.756 60 A CB -0.034 18.960 19.000 -0.011 0.000 0.963 60 A HN 0.805 nan 8.150 nan 0.000 0.511 61 D N 0.890 121.247 120.400 -0.071 0.000 2.525 61 D HA 0.249 4.781 4.640 -0.180 0.000 0.235 61 D C -0.141 176.135 176.300 -0.041 0.000 1.137 61 D CA 0.695 54.646 54.000 -0.082 0.000 0.868 61 D CB 0.556 41.335 40.800 -0.035 0.000 1.180 61 D HN 0.182 nan 8.370 nan 0.000 0.465 62 V N 2.852 122.724 119.914 -0.071 0.000 2.313 62 V HA 0.338 4.350 4.120 -0.180 0.000 0.278 62 V C 1.225 177.399 176.094 0.134 0.000 1.017 62 V CA -0.500 61.824 62.300 0.039 0.000 0.823 62 V CB 1.040 32.883 31.823 0.034 0.000 1.010 62 V HN 0.698 nan 8.190 nan 0.000 0.443 63 A N 4.684 127.626 122.820 0.203 0.000 1.902 63 A HA -0.024 4.188 4.320 -0.180 0.000 0.217 63 A C 0.695 178.559 177.584 0.467 0.000 1.181 63 A CA 1.733 53.965 52.037 0.326 0.000 0.623 63 A CB -0.071 19.144 19.000 0.358 0.000 0.818 63 A HN 0.683 nan 8.150 nan 0.000 0.443 64 F N -0.427 119.595 119.950 0.120 0.000 2.671 64 F HA 0.515 4.930 4.527 -0.186 0.000 0.332 64 F C -0.974 174.809 175.800 -0.027 0.000 1.189 64 F CA -1.836 56.103 58.000 -0.102 0.000 0.988 64 F CB 1.038 39.709 39.000 -0.548 0.000 1.258 64 F HN 0.230 nan 8.300 nan 0.000 0.471 65 H N 6.522 125.426 119.070 -0.277 0.000 2.556 65 H HA 0.426 4.885 4.556 -0.162 0.000 0.310 65 H C -1.829 173.116 175.328 -0.638 0.000 1.057 65 H CA -0.599 55.279 56.048 -0.284 0.000 1.264 65 H CB 0.787 30.580 29.762 0.051 0.000 1.404 65 H HN 0.494 nan 8.280 nan 0.000 0.462 66 F N 6.138 125.431 119.950 -1.095 0.000 2.382 66 F HA 0.320 4.737 4.527 -0.184 0.000 0.361 66 F C -0.938 174.295 175.800 -0.945 0.000 1.109 66 F CA -0.555 56.808 58.000 -1.061 0.000 1.031 66 F CB 0.609 38.959 39.000 -1.084 0.000 1.234 66 F HN 0.681 nan 8.300 nan 0.000 0.445 67 N N 7.908 125.838 118.700 -1.284 0.000 2.762 67 N HA 0.346 4.978 4.740 -0.180 0.000 0.252 67 N C -3.010 171.849 175.510 -1.086 0.000 1.269 67 N CA -1.855 50.526 53.050 -1.115 0.000 0.799 67 N CB 1.271 39.121 38.487 -1.063 0.000 1.173 67 N HN 0.197 nan 8.380 nan 0.000 0.516 68 P HA 0.058 nan 4.420 nan 0.000 0.264 68 P C -0.903 175.800 177.300 -0.995 0.000 1.193 68 P CA 0.408 62.747 63.100 -1.269 0.000 0.763 68 P CB 0.513 31.173 31.700 -1.733 0.000 0.810 69 R N 2.480 122.438 120.500 -0.902 0.000 2.670 69 R HA 0.469 4.701 4.340 -0.180 0.000 0.289 69 R C -0.078 175.794 176.300 -0.714 0.000 0.965 69 R CA -0.525 55.216 56.100 -0.598 0.000 0.899 69 R CB 1.208 31.284 30.300 -0.373 0.000 1.173 69 R HN 0.391 nan 8.270 nan 0.000 0.456 70 F N 0.440 120.335 119.950 -0.091 0.000 2.706 70 F HA 0.286 4.704 4.527 -0.181 0.000 0.308 70 F C 0.594 176.386 175.800 -0.014 0.000 1.095 70 F CA -0.241 57.740 58.000 -0.030 0.000 1.244 70 F CB 0.516 39.518 39.000 0.003 0.000 1.063 70 F HN 0.147 nan 8.300 nan 0.000 0.582 71 K N 1.111 121.567 120.400 0.093 0.000 2.319 71 K HA 0.241 4.452 4.320 -0.180 0.000 0.265 71 K C 0.616 177.236 176.600 0.033 0.000 1.000 71 K CA -0.209 56.113 56.287 0.059 0.000 0.943 71 K CB 0.596 33.114 32.500 0.029 0.000 0.950 71 K HN 0.082 nan 8.250 nan 0.000 0.485 72 R N -0.446 120.076 120.500 0.038 0.000 3.910 72 R HA -0.317 3.915 4.340 -0.180 0.000 0.415 72 R C 1.226 177.550 176.300 0.040 0.000 0.241 72 R CA 1.047 57.167 56.100 0.033 0.000 1.327 72 R CB -1.766 28.549 30.300 0.025 0.000 1.012 72 R HN 0.771 nan 8.270 nan 0.000 0.557 73 A N 1.559 124.404 122.820 0.041 0.000 2.168 73 A HA 0.333 4.545 4.320 -0.180 0.000 0.215 73 A C 1.032 178.638 177.584 0.037 0.000 1.152 73 A CA 1.817 53.883 52.037 0.048 0.000 0.716 73 A CB -0.443 18.591 19.000 0.057 0.000 0.794 73 A HN 1.599 nan 8.150 nan 0.000 0.465 74 G N -2.218 106.580 108.800 -0.004 0.000 2.692 74 G HA2 0.211 4.062 3.960 -0.180 0.000 0.686 74 G HA3 0.211 4.062 3.960 -0.180 0.000 0.686 74 G C -0.317 174.496 174.900 -0.146 0.000 1.243 74 G CA -0.391 44.643 45.100 -0.110 0.000 0.782 74 G HN 2.239 nan 8.290 nan 0.000 0.625 75 C N -0.245 118.862 119.300 -0.321 0.000 3.249 75 C HA 0.831 5.183 4.460 -0.180 0.000 0.350 75 C C -0.515 174.168 174.990 -0.512 0.000 1.431 75 C CA -1.264 57.509 59.018 -0.409 0.000 1.209 75 C CB 0.871 28.272 27.740 -0.565 0.000 1.546 75 C HN 1.266 nan 8.230 nan 0.000 0.450 76 I N 1.670 121.926 120.570 -0.523 0.000 2.406 76 I HA 0.550 4.612 4.170 -0.180 0.000 0.290 76 I C -0.460 175.313 176.117 -0.574 0.000 0.999 76 I CA -0.635 60.282 61.300 -0.639 0.000 1.124 76 I CB 1.879 39.492 38.000 -0.644 0.000 1.289 76 I HN 0.579 nan 8.210 nan 0.000 0.441 77 V N 5.433 124.988 119.914 -0.598 0.000 2.407 77 V HA 0.312 4.324 4.120 -0.180 0.000 0.278 77 V C -0.216 175.602 176.094 -0.460 0.000 1.037 77 V CA -0.357 61.675 62.300 -0.447 0.000 0.900 77 V CB 1.312 32.904 31.823 -0.386 0.000 0.983 77 V HN 0.801 nan 8.190 nan 0.000 0.459 78 C N 5.160 124.313 119.300 -0.246 0.000 2.417 78 C HA 0.790 5.142 4.460 -0.180 0.000 0.324 78 C C 0.229 175.250 174.990 0.053 0.000 1.240 78 C CA -0.528 58.379 59.018 -0.184 0.000 1.632 78 C CB 1.140 28.850 27.740 -0.051 0.000 2.241 78 C HN 0.965 nan 8.230 nan 0.000 0.499 79 N N -0.133 118.614 118.700 0.079 0.000 3.179 79 N HA 0.546 5.178 4.740 -0.180 0.000 0.250 79 N C -1.653 174.167 175.510 0.515 0.000 1.507 79 N CA -0.208 53.063 53.050 0.369 0.000 0.883 79 N CB 2.176 40.804 38.487 0.235 0.000 1.435 79 N HN 0.620 nan 8.380 nan 0.000 0.532 80 T N 0.972 115.889 114.554 0.604 0.000 2.886 80 T HA 0.536 4.778 4.350 -0.180 0.000 0.292 80 T C -1.070 173.742 174.700 0.186 0.000 1.012 80 T CA -0.369 61.990 62.100 0.432 0.000 0.982 80 T CB 1.480 70.592 68.868 0.407 0.000 1.018 80 T HN 0.355 nan 8.240 nan 0.000 0.451 81 L N 4.319 125.401 121.223 -0.235 0.000 2.298 81 L HA 0.686 4.918 4.340 -0.180 0.000 0.284 81 L C -1.361 175.330 176.870 -0.299 0.000 1.013 81 L CA -0.375 54.066 54.840 -0.664 0.000 0.824 81 L CB 0.360 41.650 42.059 -1.281 0.000 1.221 81 L HN 0.629 nan 8.230 nan 0.000 0.418 82 I N 5.348 125.793 120.570 -0.208 0.000 2.418 82 I HA 0.370 4.432 4.170 -0.180 0.000 0.287 82 I C -0.162 175.880 176.117 -0.124 0.000 1.008 82 I CA -0.813 60.420 61.300 -0.112 0.000 1.104 82 I CB 1.437 39.415 38.000 -0.036 0.000 1.264 82 I HN 0.601 nan 8.210 nan 0.000 0.438 83 N N 5.818 124.452 118.700 -0.109 0.000 2.714 83 N HA -0.226 4.406 4.740 -0.180 0.000 0.252 83 N C 0.043 175.477 175.510 -0.127 0.000 1.014 83 N CA 1.331 54.323 53.050 -0.096 0.000 0.735 83 N CB -0.871 37.580 38.487 -0.061 0.000 0.924 83 N HN 0.833 nan 8.380 nan 0.000 0.540 84 E N -3.051 117.032 120.200 -0.195 0.000 3.286 84 E HA -0.267 3.975 4.350 -0.180 0.000 0.292 84 E C -0.564 175.886 176.600 -0.250 0.000 0.928 84 E CA 1.039 57.300 56.400 -0.232 0.000 0.982 84 E CB -0.880 28.735 29.700 -0.142 0.000 1.500 84 E HN 0.562 nan 8.360 nan 0.000 0.441 85 K N 0.159 120.408 120.400 -0.251 0.000 2.376 85 K HA 0.360 4.572 4.320 -0.180 0.000 0.257 85 K C -0.670 175.806 176.600 -0.207 0.000 0.939 85 K CA -0.572 55.614 56.287 -0.168 0.000 0.809 85 K CB 1.006 33.470 32.500 -0.059 0.000 1.121 85 K HN -0.012 nan 8.250 nan 0.000 0.425 86 W N 1.302 122.588 121.300 -0.023 0.000 2.218 86 W HA 0.233 4.887 4.660 -0.010 0.000 0.326 86 W C 1.140 177.668 176.519 0.014 0.000 1.276 86 W CA -0.197 57.138 57.345 -0.018 0.000 1.210 86 W CB 0.852 30.286 29.460 -0.044 0.000 1.143 86 W HN 0.735 nan 8.180 nan 0.000 0.563 87 G N 1.644 110.653 108.800 0.347 0.000 2.531 87 G HA2 0.289 4.141 3.960 -0.180 0.000 0.253 87 G HA3 0.289 4.141 3.960 -0.180 0.000 0.253 87 G C -0.810 174.213 174.900 0.204 0.000 1.439 87 G CA -0.905 44.332 45.100 0.228 0.000 1.056 87 G HN 0.448 nan 8.290 nan 0.000 0.555 88 R N 0.470 121.065 120.500 0.158 0.000 2.308 88 R HA 0.189 4.421 4.340 -0.180 0.000 0.305 88 R C -0.250 176.133 176.300 0.138 0.000 1.053 88 R CA -0.094 56.077 56.100 0.119 0.000 0.957 88 R CB 0.475 30.826 30.300 0.084 0.000 1.022 88 R HN 0.543 nan 8.270 nan 0.000 0.461 89 E N 2.584 122.835 120.200 0.085 0.000 2.392 89 E HA -0.015 4.227 4.350 -0.180 0.000 0.264 89 E C -0.692 175.956 176.600 0.080 0.000 1.024 89 E CA 0.441 56.877 56.400 0.061 0.000 0.903 89 E CB 0.849 30.530 29.700 -0.032 0.000 0.963 89 E HN 0.442 nan 8.360 nan 0.000 0.432 90 E N 3.007 123.279 120.200 0.119 0.000 2.114 90 E HA 0.313 4.555 4.350 -0.180 0.000 0.266 90 E C -0.610 175.995 176.600 0.007 0.000 0.896 90 E CA -0.268 56.197 56.400 0.109 0.000 0.750 90 E CB 1.146 30.983 29.700 0.228 0.000 1.121 90 E HN 0.323 nan 8.360 nan 0.000 0.413 91 I N 2.358 122.892 120.570 -0.060 0.000 2.354 91 I HA 0.228 4.290 4.170 -0.180 0.000 0.292 91 I C -0.064 175.894 176.117 -0.265 0.000 0.989 91 I CA -0.518 60.633 61.300 -0.248 0.000 1.188 91 I CB 1.823 39.608 38.000 -0.359 0.000 1.342 91 I HN 0.306 nan 8.210 nan 0.000 0.457 92 T N 5.642 119.995 114.554 -0.335 0.000 2.758 92 T HA 0.299 4.541 4.350 -0.180 0.000 0.285 92 T C 0.327 174.821 174.700 -0.343 0.000 0.981 92 T CA -0.114 61.855 62.100 -0.218 0.000 0.965 92 T CB 0.679 69.472 68.868 -0.125 0.000 0.927 92 T HN 0.339 nan 8.240 nan 0.000 0.448 93 Y N 0.890 121.153 120.300 -0.062 0.000 2.503 93 Y HA 0.079 4.522 4.550 -0.178 0.000 0.278 93 Y C 1.568 177.435 175.900 -0.055 0.000 1.111 93 Y CA -0.305 57.756 58.100 -0.066 0.000 1.270 93 Y CB 0.322 38.753 38.460 -0.049 0.000 1.063 93 Y HN 0.561 nan 8.280 nan 0.000 0.548 94 D N 0.595 121.044 120.400 0.081 0.000 2.619 94 D HA -0.002 4.529 4.640 -0.180 0.000 0.224 94 D C 0.051 176.342 176.300 -0.016 0.000 1.133 94 D CA 0.067 54.088 54.000 0.036 0.000 1.017 94 D CB 0.024 40.846 40.800 0.037 0.000 1.077 94 D HN -0.036 nan 8.370 nan 0.000 0.503 95 T N 1.176 115.712 114.554 -0.030 0.000 2.817 95 T HA 0.287 4.529 4.350 -0.180 0.000 0.293 95 T C -1.279 173.382 174.700 -0.065 0.000 0.964 95 T CA -1.491 60.575 62.100 -0.057 0.000 1.085 95 T CB 1.435 70.261 68.868 -0.069 0.000 0.921 95 T HN 0.109 nan 8.240 nan 0.000 0.502 96 P HA 0.189 nan 4.420 nan 0.000 0.245 96 P C -0.202 176.968 177.300 -0.217 0.000 1.206 96 P CA -0.063 62.897 63.100 -0.234 0.000 0.781 96 P CB 0.038 31.523 31.700 -0.358 0.000 0.994 97 F N 1.168 121.158 119.950 0.066 0.000 2.389 97 F HA 0.414 4.834 4.527 -0.178 0.000 0.337 97 F C 1.208 177.203 175.800 0.325 0.000 1.112 97 F CA 0.053 58.183 58.000 0.216 0.000 1.192 97 F CB 0.867 39.996 39.000 0.215 0.000 1.185 97 F HN -0.374 nan 8.300 nan 0.000 0.552 98 K N 2.067 122.813 120.400 0.578 0.000 2.525 98 K HA 0.330 4.542 4.320 -0.180 0.000 0.254 98 K C -0.780 175.985 176.600 0.274 0.000 0.934 98 K CA -1.073 55.462 56.287 0.413 0.000 0.802 98 K CB 2.619 35.261 32.500 0.238 0.000 1.295 98 K HN 0.591 nan 8.250 nan 0.000 0.433 99 R N 1.766 122.338 120.500 0.119 0.000 2.523 99 R HA -0.104 4.128 4.340 -0.180 0.000 0.281 99 R C 0.157 176.488 176.300 0.052 0.000 0.969 99 R CA 1.037 57.111 56.100 -0.043 0.000 1.093 99 R CB -0.019 30.247 30.300 -0.057 0.000 0.917 99 R HN 0.764 nan 8.270 nan 0.000 0.408 100 E N -0.653 119.586 120.200 0.064 0.000 4.155 100 E HA -0.240 4.002 4.350 -0.180 0.000 0.367 100 E C -0.715 175.953 176.600 0.113 0.000 0.631 100 E CA 1.192 57.649 56.400 0.095 0.000 1.351 100 E CB -0.650 29.080 29.700 0.049 0.000 1.759 100 E HN 0.579 nan 8.360 nan 0.000 0.401 101 K N 1.371 121.869 120.400 0.164 0.000 2.138 101 K HA 0.534 4.746 4.320 -0.180 0.000 0.263 101 K C -0.121 176.617 176.600 0.230 0.000 0.965 101 K CA -0.434 55.953 56.287 0.168 0.000 0.868 101 K CB 1.836 34.441 32.500 0.175 0.000 1.083 101 K HN -0.143 nan 8.250 nan 0.000 0.443 102 S N 1.821 117.603 115.700 0.137 0.000 2.592 102 S HA 0.448 4.810 4.470 -0.180 0.000 0.271 102 S C -0.450 174.226 174.600 0.126 0.000 1.326 102 S CA -0.586 57.647 58.200 0.055 0.000 1.024 102 S CB 0.054 63.270 63.200 0.027 0.000 0.921 102 S HN 0.470 nan 8.310 nan 0.000 0.527 103 F N -0.388 119.628 119.950 0.110 0.000 2.629 103 F HA 0.755 5.175 4.527 -0.179 0.000 0.316 103 F C -0.637 175.199 175.800 0.061 0.000 1.081 103 F CA -1.257 56.807 58.000 0.106 0.000 0.954 103 F CB 1.361 40.519 39.000 0.264 0.000 1.337 103 F HN 0.503 nan 8.300 nan 0.000 0.474 104 E N 2.368 122.770 120.200 0.338 0.000 2.216 104 E HA 0.526 4.768 4.350 -0.180 0.000 0.260 104 E C -1.769 174.980 176.600 0.248 0.000 0.880 104 E CA -0.602 55.942 56.400 0.240 0.000 0.765 104 E CB 1.557 31.314 29.700 0.096 0.000 1.174 104 E HN 0.769 nan 8.360 nan 0.000 0.417 105 I N 4.379 125.107 120.570 0.264 0.000 2.331 105 I HA 0.269 4.331 4.170 -0.180 0.000 0.292 105 I C -0.592 175.529 176.117 0.008 0.000 0.998 105 I CA -1.009 60.351 61.300 0.101 0.000 1.267 105 I CB 1.660 39.688 38.000 0.047 0.000 1.386 105 I HN 0.311 nan 8.210 nan 0.000 0.476 106 V N 7.651 127.555 119.914 -0.016 0.000 2.350 106 V HA 0.412 4.424 4.120 -0.180 0.000 0.285 106 V C 0.047 176.128 176.094 -0.022 0.000 1.014 106 V CA -0.468 61.821 62.300 -0.018 0.000 0.831 106 V CB 1.402 33.231 31.823 0.011 0.000 1.000 106 V HN 0.483 nan 8.190 nan 0.000 0.433 107 I N 5.559 126.116 120.570 -0.023 0.000 2.304 107 I HA 0.441 4.503 4.170 -0.180 0.000 0.291 107 I C 0.004 176.191 176.117 0.115 0.000 1.018 107 I CA -0.139 61.186 61.300 0.041 0.000 1.260 107 I CB 1.362 39.384 38.000 0.036 0.000 1.390 107 I HN 0.608 nan 8.210 nan 0.000 0.475 108 M N 7.786 127.473 119.600 0.145 0.000 2.088 108 M HA 0.410 4.781 4.480 -0.180 0.000 0.346 108 M C -1.232 175.179 176.300 0.184 0.000 1.111 108 M CA -0.544 54.840 55.300 0.140 0.000 1.017 108 M CB 1.137 33.794 32.600 0.096 0.000 1.568 108 M HN 0.280 nan 8.290 nan 0.000 0.445 109 V N 7.118 127.144 119.914 0.187 0.000 2.408 109 V HA 0.302 4.314 4.120 -0.180 0.000 0.267 109 V C 0.165 176.281 176.094 0.036 0.000 1.047 109 V CA -0.258 62.116 62.300 0.123 0.000 0.937 109 V CB 0.401 32.324 31.823 0.167 0.000 0.999 109 V HN 0.849 nan 8.190 nan 0.000 0.472 110 L N 3.751 124.954 121.223 -0.033 0.000 2.421 110 L HA 0.510 4.742 4.340 -0.180 0.000 0.267 110 L C 1.686 178.569 176.870 0.022 0.000 1.036 110 L CA -0.801 54.028 54.840 -0.019 0.000 0.829 110 L CB 0.807 42.836 42.059 -0.049 0.000 1.437 110 L HN 0.537 nan 8.230 nan 0.000 0.488 111 K N 0.557 120.962 120.400 0.008 0.000 2.044 111 K HA -0.207 4.004 4.320 -0.180 0.000 0.210 111 K C 0.927 177.579 176.600 0.088 0.000 1.049 111 K CA 2.382 58.683 56.287 0.024 0.000 0.927 111 K CB -0.033 32.467 32.500 0.000 0.000 0.713 111 K HN 0.855 nan 8.250 nan 0.000 0.443 112 D N -0.337 120.065 120.400 0.003 0.000 2.441 112 D HA 0.022 4.554 4.640 -0.180 0.000 0.210 112 D C 0.033 176.140 176.300 -0.320 0.000 1.102 112 D CA -0.077 53.904 54.000 -0.032 0.000 0.840 112 D CB 0.331 41.100 40.800 -0.051 0.000 0.990 112 D HN 0.398 nan 8.370 nan 0.000 0.505 113 K N -1.026 118.993 120.400 -0.634 0.000 2.615 113 K HA 0.430 4.642 4.320 -0.180 0.000 0.291 113 K C -1.641 174.453 176.600 -0.843 0.000 1.017 113 K CA -0.889 54.900 56.287 -0.830 0.000 0.882 113 K CB 0.561 32.866 32.500 -0.325 0.000 1.522 113 K HN -0.216 nan 8.250 nan 0.000 0.412 114 F N 1.079 120.754 119.950 -0.459 0.000 2.397 114 F HA 0.344 4.761 4.527 -0.184 0.000 0.331 114 F C 0.259 175.978 175.800 -0.135 0.000 1.090 114 F CA -0.277 57.549 58.000 -0.290 0.000 1.065 114 F CB 1.920 40.574 39.000 -0.578 0.000 1.184 114 F HN 0.506 nan 8.300 nan 0.000 0.499 115 Q N 2.685 122.573 119.800 0.146 0.000 2.327 115 Q HA 0.604 4.836 4.340 -0.180 0.000 0.270 115 Q C -2.006 174.087 176.000 0.155 0.000 1.022 115 Q CA -0.581 55.320 55.803 0.164 0.000 0.773 115 Q CB 1.697 30.518 28.738 0.138 0.000 1.251 115 Q HN 0.570 nan 8.270 nan 0.000 0.457 116 V N 2.591 122.584 119.914 0.132 0.000 2.435 116 V HA 0.810 4.822 4.120 -0.180 0.000 0.290 116 V C -0.337 175.764 176.094 0.010 0.000 1.030 116 V CA -0.635 61.698 62.300 0.055 0.000 0.881 116 V CB 1.288 33.133 31.823 0.038 0.000 0.983 116 V HN 0.845 nan 8.190 nan 0.000 0.445 117 A N 4.623 127.453 122.820 0.017 0.000 2.331 117 A HA 0.865 5.077 4.320 -0.180 0.000 0.320 117 A C -0.883 176.697 177.584 -0.008 0.000 1.138 117 A CA -0.545 51.500 52.037 0.013 0.000 0.790 117 A CB 1.602 20.635 19.000 0.056 0.000 1.206 117 A HN 0.648 nan 8.150 nan 0.000 0.470 118 V N 3.231 123.123 119.914 -0.037 0.000 2.495 118 V HA 0.354 4.366 4.120 -0.180 0.000 0.298 118 V C -0.032 176.035 176.094 -0.044 0.000 1.031 118 V CA -0.668 61.595 62.300 -0.061 0.000 0.871 118 V CB 1.243 32.925 31.823 -0.235 0.000 0.988 118 V HN 1.005 nan 8.190 nan 0.000 0.432 119 N N 3.517 122.222 118.700 0.008 0.000 2.741 119 N HA -0.203 4.429 4.740 -0.180 0.000 0.250 119 N C 1.064 176.583 175.510 0.016 0.000 1.115 119 N CA 1.562 54.623 53.050 0.019 0.000 0.724 119 N CB -1.249 37.239 38.487 0.002 0.000 1.090 119 N HN 1.618 nan 8.380 nan 0.000 0.558 120 G N -1.340 107.472 108.800 0.021 0.000 2.143 120 G HA2 -0.338 3.514 3.960 -0.180 0.000 0.249 120 G HA3 -0.338 3.514 3.960 -0.180 0.000 0.249 120 G C -0.063 174.856 174.900 0.031 0.000 0.981 120 G CA 0.889 46.005 45.100 0.027 0.000 0.665 120 G HN 0.552 nan 8.290 nan 0.000 0.528 121 K N -0.693 119.724 120.400 0.027 0.000 2.395 121 K HA 0.492 4.704 4.320 -0.180 0.000 0.247 121 K C -0.428 176.211 176.600 0.066 0.000 0.973 121 K CA -1.126 55.189 56.287 0.046 0.000 0.828 121 K CB 1.591 34.105 32.500 0.025 0.000 1.272 121 K HN 0.283 nan 8.250 nan 0.000 0.439 122 H N 0.484 119.563 119.070 0.015 0.000 2.848 122 H HA 0.080 4.528 4.556 -0.180 0.000 0.317 122 H C -0.021 175.327 175.328 0.032 0.000 1.046 122 H CA 0.959 57.023 56.048 0.027 0.000 1.470 122 H CB 0.868 30.646 29.762 0.028 0.000 1.483 122 H HN 0.523 nan 8.280 nan 0.000 0.548 123 T N 4.885 119.124 114.554 -0.526 0.000 3.111 123 T HA 0.182 4.424 4.350 -0.180 0.000 0.236 123 T C -0.475 173.938 174.700 -0.478 0.000 0.984 123 T CA 0.838 62.723 62.100 -0.358 0.000 1.195 123 T CB 0.185 68.991 68.868 -0.103 0.000 0.929 123 T HN 0.539 nan 8.240 nan 0.000 0.431 124 L N -1.236 119.697 121.223 -0.484 0.000 2.838 124 L HA 0.701 4.933 4.340 -0.180 0.000 0.266 124 L C -1.886 175.045 176.870 0.101 0.000 1.040 124 L CA -1.208 53.557 54.840 -0.126 0.000 0.906 124 L CB 1.270 43.378 42.059 0.082 0.000 1.501 124 L HN -0.077 nan 8.230 nan 0.000 0.407 125 L N 0.912 122.263 121.223 0.213 0.000 2.333 125 L HA 0.654 4.886 4.340 -0.180 0.000 0.269 125 L C -1.564 175.447 176.870 0.234 0.000 1.010 125 L CA -0.747 54.218 54.840 0.209 0.000 0.818 125 L CB 2.129 44.286 42.059 0.163 0.000 1.306 125 L HN 0.766 nan 8.230 nan 0.000 0.430 126 Y N 0.581 120.890 120.300 0.015 0.000 2.307 126 Y HA 0.535 4.972 4.550 -0.188 0.000 0.323 126 Y C 0.264 176.115 175.900 -0.081 0.000 1.100 126 Y CA -0.743 57.367 58.100 0.017 0.000 1.140 126 Y CB 1.713 40.188 38.460 0.025 0.000 1.159 126 Y HN 0.593 nan 8.280 nan 0.000 0.436 127 G N 4.307 112.867 108.800 -0.399 0.000 2.441 127 G HA2 0.106 3.958 3.960 -0.180 0.000 0.243 127 G HA3 0.106 3.958 3.960 -0.180 0.000 0.243 127 G C -0.584 174.139 174.900 -0.295 0.000 1.281 127 G CA -0.336 44.553 45.100 -0.352 0.000 0.854 127 G HN 0.716 nan 8.290 nan 0.000 0.560 128 H N 1.059 120.060 119.070 -0.116 0.000 2.928 128 H HA 0.118 4.565 4.556 -0.183 0.000 0.338 128 H C 1.121 176.460 175.328 0.019 0.000 1.047 128 H CA 0.438 56.473 56.048 -0.021 0.000 1.435 128 H CB 1.327 31.023 29.762 -0.110 0.000 1.428 128 H HN 0.607 nan 8.280 nan 0.000 0.590 129 R N 2.219 122.879 120.500 0.266 0.000 2.342 129 R HA 0.309 4.541 4.340 -0.180 0.000 0.204 129 R C 0.224 176.616 176.300 0.154 0.000 0.882 129 R CA 0.243 56.449 56.100 0.176 0.000 1.041 129 R CB 1.010 31.432 30.300 0.203 0.000 1.188 129 R HN 0.386 nan 8.270 nan 0.000 0.598 130 I N 0.586 121.269 120.570 0.189 0.000 2.530 130 I HA 0.289 4.351 4.170 -0.180 0.000 0.297 130 I C 0.457 176.603 176.117 0.048 0.000 1.011 130 I CA -1.033 60.336 61.300 0.114 0.000 1.107 130 I CB 1.969 40.048 38.000 0.132 0.000 1.285 130 I HN 0.017 nan 8.210 nan 0.000 0.436 131 G N 5.791 114.584 108.800 -0.011 0.000 2.225 131 G HA2 0.084 3.935 3.960 -0.180 0.000 0.245 131 G HA3 0.084 3.935 3.960 -0.180 0.000 0.245 131 G C -1.426 173.396 174.900 -0.129 0.000 1.249 131 G CA -0.655 44.387 45.100 -0.096 0.000 0.919 131 G HN 0.490 nan 8.290 nan 0.000 0.486 132 P HA -0.131 nan 4.420 nan 0.000 0.225 132 P C 1.499 178.762 177.300 -0.062 0.000 1.148 132 P CA 0.986 63.958 63.100 -0.214 0.000 0.779 132 P CB 0.310 31.721 31.700 -0.482 0.000 0.780 133 E N 1.577 121.732 120.200 -0.074 0.000 2.333 133 E HA -0.173 4.069 4.350 -0.180 0.000 0.198 133 E C 1.261 177.859 176.600 -0.002 0.000 1.007 133 E CA 1.066 57.449 56.400 -0.029 0.000 0.845 133 E CB -0.570 29.109 29.700 -0.036 0.000 0.766 133 E HN 0.299 nan 8.360 nan 0.000 0.507 134 K N 0.454 120.858 120.400 0.006 0.000 2.400 134 K HA 0.222 4.434 4.320 -0.180 0.000 0.194 134 K C 0.714 177.342 176.600 0.047 0.000 1.033 134 K CA -0.005 56.295 56.287 0.022 0.000 1.021 134 K CB 0.279 32.793 32.500 0.022 0.000 0.808 134 K HN 0.150 nan 8.250 nan 0.000 0.505 135 I N 2.864 123.477 120.570 0.072 0.000 2.471 135 I HA -0.059 4.003 4.170 -0.180 0.000 0.286 135 I C 0.395 176.560 176.117 0.079 0.000 1.079 135 I CA 0.155 61.518 61.300 0.105 0.000 1.398 135 I CB 0.677 38.782 38.000 0.175 0.000 1.403 135 I HN 0.170 nan 8.210 nan 0.000 0.530 136 D N 1.921 122.362 120.400 0.068 0.000 2.516 136 D HA 0.089 4.621 4.640 -0.180 0.000 0.241 136 D C -0.078 176.250 176.300 0.047 0.000 1.246 136 D CA -0.039 53.986 54.000 0.043 0.000 0.808 136 D CB 0.568 41.380 40.800 0.019 0.000 1.147 136 D HN 0.316 nan 8.370 nan 0.000 0.527 137 T N 0.769 115.368 114.554 0.075 0.000 2.933 137 T HA 0.502 4.744 4.350 -0.180 0.000 0.305 137 T C -1.511 173.260 174.700 0.119 0.000 1.092 137 T CA -0.669 61.473 62.100 0.071 0.000 1.008 137 T CB 2.239 71.133 68.868 0.043 0.000 1.102 137 T HN 0.087 nan 8.240 nan 0.000 0.469 138 L N 2.764 124.070 121.223 0.138 0.000 2.305 138 L HA 0.834 5.066 4.340 -0.180 0.000 0.284 138 L C 0.056 176.995 176.870 0.114 0.000 1.013 138 L CA 0.043 54.996 54.840 0.189 0.000 0.819 138 L CB 0.819 43.074 42.059 0.327 0.000 1.227 138 L HN 0.792 nan 8.230 nan 0.000 0.417 139 G N 5.945 114.794 108.800 0.081 0.000 2.452 139 G HA2 0.684 4.536 3.960 -0.180 0.000 0.324 139 G HA3 0.684 4.536 3.960 -0.180 0.000 0.324 139 G C -1.169 173.600 174.900 -0.218 0.000 1.214 139 G CA -0.499 44.514 45.100 -0.144 0.000 0.947 139 G HN 0.596 nan 8.290 nan 0.000 0.478 140 I N 1.436 121.752 120.570 -0.423 0.000 2.447 140 I HA 0.393 4.455 4.170 -0.180 0.000 0.287 140 I C -1.226 174.653 176.117 -0.397 0.000 1.023 140 I CA -0.713 60.455 61.300 -0.220 0.000 1.083 140 I CB 1.887 39.884 38.000 -0.005 0.000 1.245 140 I HN 0.402 nan 8.210 nan 0.000 0.434 141 Y N 3.374 123.766 120.300 0.152 0.000 2.576 141 Y HA 0.844 5.290 4.550 -0.172 0.000 0.346 141 Y C 0.727 176.708 175.900 0.134 0.000 1.018 141 Y CA -0.578 57.595 58.100 0.122 0.000 1.050 141 Y CB 2.102 40.628 38.460 0.109 0.000 1.280 141 Y HN 0.800 nan 8.280 nan 0.000 0.474 142 G N 1.236 110.193 108.800 0.263 0.000 2.548 142 G HA2 -0.154 3.698 3.960 -0.180 0.000 0.208 142 G HA3 -0.154 3.698 3.960 -0.180 0.000 0.208 142 G C -1.290 173.683 174.900 0.121 0.000 1.308 142 G CA -1.141 44.073 45.100 0.191 0.000 0.924 142 G HN 0.529 nan 8.290 nan 0.000 0.540 143 K N 0.173 120.637 120.400 0.107 0.000 2.206 143 K HA 0.550 4.761 4.320 -0.180 0.000 0.268 143 K C -0.496 176.060 176.600 -0.074 0.000 1.111 143 K CA -0.160 56.135 56.287 0.013 0.000 0.955 143 K CB 1.226 33.727 32.500 0.002 0.000 1.406 143 K HN 0.786 nan 8.250 nan 0.000 0.427 144 V N 2.133 121.938 119.914 -0.182 0.000 3.120 144 V HA 0.307 4.319 4.120 -0.180 0.000 0.303 144 V C -1.768 174.117 176.094 -0.348 0.000 1.238 144 V CA -0.950 61.104 62.300 -0.410 0.000 1.008 144 V CB 2.433 33.764 31.823 -0.821 0.000 1.064 144 V HN 0.684 nan 8.190 nan 0.000 0.434 145 N N 5.310 123.726 118.700 -0.474 0.000 2.446 145 N HA 0.425 5.057 4.740 -0.180 0.000 0.265 145 N C -1.282 173.994 175.510 -0.389 0.000 0.975 145 N CA -0.439 52.369 53.050 -0.403 0.000 0.928 145 N CB 1.285 39.418 38.487 -0.591 0.000 1.160 145 N HN 0.564 nan 8.380 nan 0.000 0.495 146 I N 4.515 124.944 120.570 -0.236 0.000 2.312 146 I HA 0.162 4.224 4.170 -0.180 0.000 0.290 146 I C 1.333 177.399 176.117 -0.085 0.000 1.008 146 I CA -0.315 60.834 61.300 -0.252 0.000 1.226 146 I CB 0.658 38.525 38.000 -0.221 0.000 1.371 146 I HN 0.615 nan 8.210 nan 0.000 0.468 147 H N 3.364 122.346 119.070 -0.147 0.000 2.384 147 H HA 0.085 4.534 4.556 -0.179 0.000 0.300 147 H C 0.482 175.784 175.328 -0.043 0.000 1.057 147 H CA 0.338 56.344 56.048 -0.068 0.000 1.370 147 H CB 0.533 30.258 29.762 -0.061 0.000 1.417 147 H HN 0.646 nan 8.280 nan 0.000 0.527 148 S N 0.205 115.887 115.700 -0.029 0.000 2.537 148 S HA 0.514 4.876 4.470 -0.180 0.000 0.271 148 S C -1.262 173.184 174.600 -0.257 0.000 1.148 148 S CA -1.013 57.085 58.200 -0.170 0.000 0.868 148 S CB 1.918 65.034 63.200 -0.140 0.000 1.115 148 S HN 0.149 nan 8.310 nan 0.000 0.461 149 I N 1.326 121.686 120.570 -0.350 0.000 2.498 149 I HA 0.776 4.838 4.170 -0.180 0.000 0.290 149 I C 0.385 176.272 176.117 -0.383 0.000 1.032 149 I CA -0.507 60.572 61.300 -0.367 0.000 1.073 149 I CB 2.207 39.974 38.000 -0.389 0.000 1.251 149 I HN 1.017 nan 8.210 nan 0.000 0.426 150 G N 4.532 113.058 108.800 -0.456 0.000 2.690 150 G HA2 0.787 4.639 3.960 -0.180 0.000 0.291 150 G HA3 0.787 4.639 3.960 -0.180 0.000 0.291 150 G C -1.722 172.857 174.900 -0.535 0.000 1.403 150 G CA -0.428 44.461 45.100 -0.351 0.000 0.864 150 G HN 0.281 nan 8.290 nan 0.000 0.480 151 F N -0.093 119.846 119.950 -0.018 0.000 2.577 151 F HA 0.857 5.274 4.527 -0.183 0.000 0.318 151 F C 0.565 176.374 175.800 0.015 0.000 1.065 151 F CA -0.667 57.339 58.000 0.009 0.000 0.929 151 F CB 2.766 41.777 39.000 0.019 0.000 1.237 151 F HN 0.632 nan 8.300 nan 0.000 0.468 152 S N 0.000 115.821 115.700 0.202 0.000 2.498 152 S HA 0.000 4.362 4.470 -0.180 0.000 0.327 152 S CA 0.000 58.276 58.200 0.127 0.000 1.107 152 S CB 0.000 63.246 63.200 0.077 0.000 0.593 152 S HN 0.000 nan 8.310 nan 0.000 0.517