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 1vph_1_D DATA FIRST_RESID 0 DATA SEQUENCE HMKVYFDDIY VSTARQFELV DITDQVEQIV EKSGIKNGIC LIFVAHSTAA DATA SEQUENCE IVANEHERGL MEDILTKIKE FTEPSRSWKH NLIDDNAHAH LGATFLGAER DATA SEQUENCE VFPVREGKLV RGTWQNIFLV ELDGPRSERH ITVEILGE 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.323 175.328 -0.008 0.000 0.993 0 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 0 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 1 M N 1.278 120.881 119.600 0.004 0.000 2.342 1 M HA 0.459 4.939 4.480 -0.000 0.000 0.332 1 M C -0.646 175.631 176.300 -0.038 0.000 1.166 1 M CA -0.198 55.074 55.300 -0.047 0.000 1.086 1 M CB 2.285 34.891 32.600 0.010 0.000 1.541 1 M HN 0.150 nan 8.290 nan 0.000 0.462 2 K N 2.198 122.567 120.400 -0.053 0.000 2.498 2 K HA 0.675 4.995 4.320 -0.000 0.000 0.254 2 K C -2.238 174.338 176.600 -0.039 0.000 0.933 2 K CA -0.841 55.426 56.287 -0.032 0.000 0.806 2 K CB 2.520 34.995 32.500 -0.041 0.000 1.301 2 K HN 0.731 nan 8.250 nan 0.000 0.432 3 V N 4.128 124.025 119.914 -0.028 0.000 2.444 3 V HA 0.382 4.502 4.120 -0.000 0.000 0.294 3 V C -1.342 174.696 176.094 -0.093 0.000 1.022 3 V CA -0.800 61.431 62.300 -0.115 0.000 0.850 3 V CB 1.074 32.820 31.823 -0.128 0.000 0.992 3 V HN 0.724 nan 8.190 nan 0.000 0.426 4 Y N 5.347 125.450 120.300 -0.329 0.000 2.391 4 Y HA 0.761 5.311 4.550 -0.000 0.000 0.341 4 Y C -1.287 174.401 175.900 -0.354 0.000 0.965 4 Y CA -1.205 56.765 58.100 -0.217 0.000 1.067 4 Y CB 1.694 40.083 38.460 -0.119 0.000 1.199 4 Y HN 0.525 nan 8.280 nan 0.000 0.450 5 F N 4.148 123.815 119.950 -0.471 0.000 2.522 5 F HA 0.501 5.027 4.527 -0.000 0.000 0.324 5 F C -0.174 175.339 175.800 -0.479 0.000 1.077 5 F CA -0.531 57.273 58.000 -0.327 0.000 0.944 5 F CB 1.769 40.656 39.000 -0.188 0.000 1.175 5 F HN 0.479 nan 8.300 nan 0.000 0.468 6 D N 0.233 120.626 120.400 -0.011 0.000 2.626 6 D HA 0.404 5.044 4.640 -0.000 0.000 0.278 6 D C -1.957 174.380 176.300 0.062 0.000 1.211 6 D CA -0.547 53.450 54.000 -0.005 0.000 0.903 6 D CB 2.430 43.239 40.800 0.015 0.000 1.408 6 D HN 0.517 nan 8.370 nan 0.000 0.454 7 D N -0.105 120.320 120.400 0.042 0.000 2.780 7 D HA 0.543 5.183 4.640 -0.000 0.000 0.242 7 D C -0.601 175.621 176.300 -0.131 0.000 1.135 7 D CA -0.317 53.661 54.000 -0.036 0.000 0.859 7 D CB 2.217 43.001 40.800 -0.027 0.000 1.530 7 D HN 0.171 nan 8.370 nan 0.000 0.493 8 I N 2.056 122.492 120.570 -0.224 0.000 2.433 8 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 8 I C -1.102 174.843 176.117 -0.287 0.000 1.001 8 I CA -0.849 60.368 61.300 -0.138 0.000 1.119 8 I CB 1.022 38.992 38.000 -0.049 0.000 1.289 8 I HN 0.284 nan 8.210 nan 0.000 0.438 9 Y N 4.959 125.323 120.300 0.106 0.000 2.364 9 Y HA 0.616 5.166 4.550 -0.000 0.000 0.340 9 Y C -0.300 175.638 175.900 0.064 0.000 0.975 9 Y CA -0.974 57.183 58.100 0.095 0.000 1.089 9 Y CB 1.961 40.453 38.460 0.052 0.000 1.192 9 Y HN 0.121 nan 8.280 nan 0.000 0.454 10 V N 2.535 122.560 119.914 0.184 0.000 2.531 10 V HA 0.396 4.515 4.120 -0.000 0.000 0.301 10 V C -0.428 175.716 176.094 0.083 0.000 1.034 10 V CA -0.874 61.490 62.300 0.107 0.000 0.865 10 V CB 1.879 33.744 31.823 0.070 0.000 0.995 10 V HN 0.807 nan 8.190 nan 0.000 0.424 11 S N 3.047 118.786 115.700 0.064 0.000 2.525 11 S HA 0.633 5.103 4.470 -0.000 0.000 0.278 11 S C 0.279 174.895 174.600 0.028 0.000 1.234 11 S CA -0.467 57.756 58.200 0.038 0.000 1.058 11 S CB 1.295 64.515 63.200 0.033 0.000 0.983 11 S HN 0.974 nan 8.310 nan 0.000 0.495 12 T N -0.541 114.019 114.554 0.009 0.000 2.856 12 T HA 0.730 5.080 4.350 -0.000 0.000 0.283 12 T C 0.606 175.311 174.700 0.009 0.000 1.008 12 T CA -0.724 61.381 62.100 0.009 0.000 0.997 12 T CB 1.750 70.612 68.868 -0.012 0.000 0.992 12 T HN 0.458 nan 8.240 nan 0.000 0.454 13 A N 2.378 125.209 122.820 0.020 0.000 2.085 13 A HA 0.391 4.711 4.320 -0.000 0.000 0.208 13 A C 1.099 178.697 177.584 0.025 0.000 1.191 13 A CA -0.077 51.973 52.037 0.022 0.000 0.799 13 A CB 0.154 19.172 19.000 0.030 0.000 0.877 13 A HN 0.782 nan 8.150 nan 0.000 0.473 14 R N -1.010 119.509 120.500 0.030 0.000 2.854 14 R HA 0.356 4.696 4.340 -0.000 0.000 0.271 14 R C 0.580 176.901 176.300 0.034 0.000 0.996 14 R CA -0.505 55.623 56.100 0.046 0.000 0.961 14 R CB 0.996 31.337 30.300 0.069 0.000 1.182 14 R HN 0.382 nan 8.270 nan 0.000 0.479 15 Q N 0.860 120.693 119.800 0.055 0.000 2.061 15 Q HA -0.080 4.260 4.340 -0.000 0.000 0.204 15 Q C -0.544 175.377 176.000 -0.132 0.000 0.984 15 Q CA 1.698 57.496 55.803 -0.007 0.000 0.846 15 Q CB 0.142 28.929 28.738 0.082 0.000 0.902 15 Q HN 0.376 nan 8.270 nan 0.000 0.421 16 F N 0.354 120.323 119.950 0.033 0.000 2.444 16 F HA 0.439 4.966 4.527 -0.000 0.000 0.342 16 F C -0.345 175.459 175.800 0.008 0.000 1.121 16 F CA -0.607 57.409 58.000 0.026 0.000 0.997 16 F CB 1.852 40.864 39.000 0.020 0.000 1.130 16 F HN 0.028 nan 8.300 nan 0.000 0.454 17 E N 3.728 124.012 120.200 0.140 0.000 2.352 17 E HA 0.517 4.867 4.350 -0.000 0.000 0.280 17 E C -1.996 174.640 176.600 0.060 0.000 0.930 17 E CA -0.680 55.771 56.400 0.085 0.000 0.765 17 E CB 1.839 31.575 29.700 0.061 0.000 1.219 17 E HN 0.590 nan 8.360 nan 0.000 0.434 18 L N 3.433 124.675 121.223 0.032 0.000 2.296 18 L HA 0.560 4.900 4.340 -0.000 0.000 0.286 18 L C -0.894 176.079 176.870 0.172 0.000 1.023 18 L CA -1.064 53.798 54.840 0.037 0.000 0.812 18 L CB 1.738 43.663 42.059 -0.223 0.000 1.223 18 L HN 0.339 nan 8.230 nan 0.000 0.421 19 V N 2.134 122.206 119.914 0.264 0.000 2.407 19 V HA 0.198 4.318 4.120 -0.000 0.000 0.291 19 V C -0.253 175.999 176.094 0.263 0.000 1.018 19 V CA -0.710 61.732 62.300 0.236 0.000 0.842 19 V CB 1.783 33.684 31.823 0.131 0.000 0.996 19 V HN 0.620 nan 8.190 nan 0.000 0.426 20 D N 4.905 125.433 120.400 0.214 0.000 2.343 20 D HA 0.204 4.844 4.640 -0.000 0.000 0.255 20 D C 0.740 176.989 176.300 -0.085 0.000 1.187 20 D CA -0.061 53.869 54.000 -0.116 0.000 0.875 20 D CB 1.244 42.046 40.800 0.003 0.000 1.136 20 D HN 0.661 nan 8.370 nan 0.000 0.469 21 I N 0.586 121.065 120.570 -0.151 0.000 4.009 21 I HA 0.110 4.280 4.170 -0.000 0.000 0.331 21 I C 1.179 177.215 176.117 -0.135 0.000 1.462 21 I CA -0.527 60.717 61.300 -0.094 0.000 1.117 21 I CB 0.328 38.297 38.000 -0.051 0.000 1.091 21 I HN 0.037 nan 8.210 nan 0.000 0.410 22 T N 1.287 115.724 114.554 -0.197 0.000 2.635 22 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 22 T C 1.346 175.957 174.700 -0.149 0.000 1.040 22 T CA 2.413 64.391 62.100 -0.204 0.000 1.156 22 T CB -0.320 68.420 68.868 -0.212 0.000 0.863 22 T HN 0.432 nan 8.240 nan 0.000 0.430 23 D N 0.801 121.133 120.400 -0.113 0.000 2.117 23 D HA -0.072 4.567 4.640 -0.000 0.000 0.197 23 D C 2.437 178.698 176.300 -0.066 0.000 0.987 23 D CA 1.046 54.995 54.000 -0.084 0.000 0.829 23 D CB -0.361 40.400 40.800 -0.065 0.000 0.961 23 D HN 0.334 nan 8.370 nan 0.000 0.460 24 Q N -0.020 119.747 119.800 -0.056 0.000 2.079 24 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 24 Q C 2.357 178.335 176.000 -0.037 0.000 0.974 24 Q CA 0.474 56.258 55.803 -0.031 0.000 0.840 24 Q CB -0.309 28.418 28.738 -0.018 0.000 0.898 24 Q HN 0.152 nan 8.270 nan 0.000 0.430 25 V N 0.931 120.802 119.914 -0.071 0.000 2.295 25 V HA -0.262 3.857 4.120 -0.000 0.000 0.246 25 V C 1.943 177.985 176.094 -0.087 0.000 1.049 25 V CA 1.952 64.200 62.300 -0.085 0.000 1.024 25 V CB -0.512 31.220 31.823 -0.152 0.000 0.648 25 V HN 0.408 nan 8.190 nan 0.000 0.447 26 E N -0.181 119.955 120.200 -0.106 0.000 2.085 26 E HA -0.326 4.024 4.350 -0.000 0.000 0.194 26 E C 2.280 178.843 176.600 -0.062 0.000 0.994 26 E CA 1.599 57.943 56.400 -0.093 0.000 0.801 26 E CB -0.169 29.472 29.700 -0.098 0.000 0.743 26 E HN 0.678 nan 8.360 nan 0.000 0.453 27 Q N 0.807 120.581 119.800 -0.043 0.000 2.084 27 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 27 Q C 2.185 178.182 176.000 -0.004 0.000 0.978 27 Q CA 1.209 56.998 55.803 -0.023 0.000 0.844 27 Q CB -0.035 28.699 28.738 -0.007 0.000 0.898 27 Q HN 0.305 nan 8.270 nan 0.000 0.426 28 I N -0.056 120.526 120.570 0.021 0.000 2.202 28 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 28 I C 2.278 178.411 176.117 0.026 0.000 1.091 28 I CA 0.753 62.108 61.300 0.092 0.000 1.368 28 I CB -0.261 37.808 38.000 0.115 0.000 1.058 28 I HN 0.095 nan 8.210 nan 0.000 0.410 29 V N 0.880 120.781 119.914 -0.022 0.000 2.282 29 V HA -0.350 3.769 4.120 -0.000 0.000 0.249 29 V C 2.517 178.545 176.094 -0.111 0.000 1.057 29 V CA 2.342 64.603 62.300 -0.065 0.000 1.032 29 V CB -0.708 31.075 31.823 -0.067 0.000 0.645 29 V HN 0.514 nan 8.190 nan 0.000 0.447 30 E N 0.265 120.410 120.200 -0.092 0.000 2.058 30 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 30 E C 2.444 178.957 176.600 -0.145 0.000 0.997 30 E CA 1.859 58.199 56.400 -0.100 0.000 0.801 30 E CB -0.005 29.653 29.700 -0.070 0.000 0.746 30 E HN 0.461 nan 8.360 nan 0.000 0.450 31 K N 0.045 120.356 120.400 -0.147 0.000 2.147 31 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 31 K C 2.395 178.683 176.600 -0.520 0.000 1.049 31 K CA 1.168 57.333 56.287 -0.203 0.000 0.936 31 K CB -0.807 31.660 32.500 -0.055 0.000 0.722 31 K HN 0.506 nan 8.250 nan 0.000 0.446 32 S N -0.530 114.718 115.700 -0.752 0.000 2.419 32 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 32 S C 1.945 176.233 174.600 -0.519 0.000 1.019 32 S CA 1.410 58.956 58.200 -1.089 0.000 0.982 32 S CB -0.617 62.221 63.200 -0.604 0.000 0.789 32 S HN 0.819 nan 8.310 nan 0.000 0.490 33 G N 0.794 109.403 108.800 -0.319 0.000 2.189 33 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.267 33 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.267 33 G C 0.070 174.875 174.900 -0.159 0.000 0.975 33 G CA 0.421 45.403 45.100 -0.196 0.000 0.644 33 G HN 0.635 nan 8.290 nan 0.000 0.537 34 I N 0.362 120.830 120.570 -0.170 0.000 2.496 34 I HA 0.248 4.418 4.170 -0.000 0.000 0.285 34 I C 1.447 177.502 176.117 -0.103 0.000 1.080 34 I CA -0.494 60.728 61.300 -0.131 0.000 1.404 34 I CB 1.136 39.066 38.000 -0.117 0.000 1.403 34 I HN -0.143 nan 8.210 nan 0.000 0.539 35 K N 3.713 124.057 120.400 -0.093 0.000 2.214 35 K HA 0.235 4.555 4.320 -0.000 0.000 0.201 35 K C -0.066 176.503 176.600 -0.051 0.000 1.049 35 K CA 0.834 57.080 56.287 -0.068 0.000 0.978 35 K CB 0.119 32.582 32.500 -0.061 0.000 0.842 35 K HN 0.530 nan 8.250 nan 0.000 0.474 36 N N 0.053 118.720 118.700 -0.055 0.000 2.371 36 N HA 0.439 5.179 4.740 -0.000 0.000 0.291 36 N C -0.213 175.276 175.510 -0.035 0.000 1.053 36 N CA -0.027 53.003 53.050 -0.033 0.000 0.870 36 N CB 2.558 41.034 38.487 -0.017 0.000 1.503 36 N HN 0.206 nan 8.380 nan 0.000 0.485 37 G N 0.671 109.459 108.800 -0.019 0.000 2.498 37 G HA2 0.302 4.262 3.960 -0.000 0.000 0.181 37 G HA3 0.302 4.262 3.960 -0.000 0.000 0.181 37 G C -1.584 173.316 174.900 -0.000 0.000 1.169 37 G CA -0.589 44.501 45.100 -0.017 0.000 0.992 37 G HN 0.526 nan 8.290 nan 0.000 0.490 38 I N -2.400 118.169 120.570 -0.001 0.000 2.934 38 I HA 0.800 4.970 4.170 -0.000 0.000 0.306 38 I C -0.951 175.182 176.117 0.025 0.000 1.110 38 I CA -1.195 60.118 61.300 0.023 0.000 1.019 38 I CB 2.277 40.288 38.000 0.019 0.000 1.227 38 I HN 0.713 nan 8.210 nan 0.000 0.434 39 C N 5.983 125.326 119.300 0.073 0.000 2.316 39 C HA 0.696 5.155 4.460 -0.000 0.000 0.324 39 C C -0.535 174.528 174.990 0.122 0.000 1.226 39 C CA -0.477 58.585 59.018 0.074 0.000 1.450 39 C CB 0.316 28.098 27.740 0.070 0.000 2.123 39 C HN 0.733 nan 8.230 nan 0.000 0.454 40 L N 7.569 128.840 121.223 0.080 0.000 2.275 40 L HA 0.747 5.087 4.340 -0.000 0.000 0.288 40 L C -0.708 176.239 176.870 0.129 0.000 1.046 40 L CA 0.142 55.049 54.840 0.110 0.000 0.805 40 L CB 0.952 43.050 42.059 0.066 0.000 1.193 40 L HN 0.644 nan 8.230 nan 0.000 0.426 41 I N 6.337 127.009 120.570 0.171 0.000 2.382 41 I HA 0.413 4.583 4.170 -0.000 0.000 0.286 41 I C -1.052 175.180 176.117 0.191 0.000 1.002 41 I CA -0.118 61.270 61.300 0.146 0.000 1.135 41 I CB 1.390 39.460 38.000 0.116 0.000 1.288 41 I HN 0.516 nan 8.210 nan 0.000 0.448 42 F N 7.209 127.154 119.950 -0.008 0.000 2.557 42 F HA 0.698 5.225 4.527 -0.000 0.000 0.316 42 F C -1.379 174.371 175.800 -0.084 0.000 1.141 42 F CA -0.915 57.067 58.000 -0.030 0.000 0.922 42 F CB 1.540 40.522 39.000 -0.030 0.000 1.194 42 F HN 0.156 nan 8.300 nan 0.000 0.443 43 V N 6.447 125.912 119.914 -0.749 0.000 2.398 43 V HA 0.721 4.841 4.120 -0.000 0.000 0.286 43 V C -0.079 175.481 176.094 -0.890 0.000 1.026 43 V CA -0.216 61.747 62.300 -0.562 0.000 0.868 43 V CB 1.294 32.985 31.823 -0.220 0.000 0.982 43 V HN 0.983 nan 8.190 nan 0.000 0.443 44 A N 6.838 129.327 122.820 -0.550 0.000 3.202 44 A HA 0.504 4.824 4.320 -0.000 0.000 0.258 44 A C -0.011 177.236 177.584 -0.562 0.000 1.572 44 A CA -0.177 51.645 52.037 -0.357 0.000 1.241 44 A CB -0.668 18.261 19.000 -0.117 0.000 1.127 44 A HN 0.900 nan 8.150 nan 0.000 0.648 45 H N -0.538 118.445 119.070 -0.145 0.000 2.974 45 H HA 0.230 4.786 4.556 -0.000 0.000 0.366 45 H C 0.359 175.619 175.328 -0.114 0.000 1.155 45 H CA 0.103 56.093 56.048 -0.095 0.000 1.186 45 H CB 2.072 31.777 29.762 -0.096 0.000 1.799 45 H HN 0.396 nan 8.280 nan 0.000 0.541 46 S N -0.312 115.407 115.700 0.032 0.000 2.556 46 S HA -0.032 4.438 4.470 -0.000 0.000 0.216 46 S C 0.985 175.486 174.600 -0.166 0.000 0.970 46 S CA 0.467 58.659 58.200 -0.013 0.000 0.912 46 S CB -0.172 63.089 63.200 0.102 0.000 0.790 46 S HN 0.654 nan 8.310 nan 0.000 0.504 47 T N -1.639 112.782 114.554 -0.221 0.000 3.231 47 T HA 0.749 5.099 4.350 -0.000 0.000 0.292 47 T C 0.085 174.660 174.700 -0.207 0.000 1.001 47 T CA 0.079 61.976 62.100 -0.339 0.000 0.920 47 T CB 0.471 69.067 68.868 -0.454 0.000 1.140 47 T HN 0.509 nan 8.240 nan 0.000 0.525 48 A N 0.489 123.237 122.820 -0.121 0.000 2.532 48 A HA 1.057 5.377 4.320 -0.000 0.000 0.290 48 A C -0.721 176.828 177.584 -0.059 0.000 1.143 48 A CA -0.647 51.338 52.037 -0.086 0.000 0.728 48 A CB 1.503 20.454 19.000 -0.082 0.000 1.317 48 A HN 0.988 nan 8.150 nan 0.000 0.414 49 A N -0.114 122.686 122.820 -0.034 0.000 2.583 49 A HA 0.781 5.100 4.320 -0.000 0.000 0.289 49 A C -1.624 175.963 177.584 0.004 0.000 1.151 49 A CA -0.429 51.593 52.037 -0.025 0.000 0.695 49 A CB 0.961 19.967 19.000 0.010 0.000 1.290 49 A HN 0.757 nan 8.150 nan 0.000 0.419 50 I N 1.411 121.992 120.570 0.018 0.000 2.436 50 I HA 0.584 4.753 4.170 -0.000 0.000 0.289 50 I C -0.198 175.984 176.117 0.109 0.000 1.010 50 I CA -0.508 60.835 61.300 0.072 0.000 1.098 50 I CB 0.995 39.032 38.000 0.063 0.000 1.266 50 I HN 0.754 nan 8.210 nan 0.000 0.434 51 V N 2.372 122.388 119.914 0.170 0.000 3.160 51 V HA 1.042 5.162 4.120 -0.000 0.000 0.310 51 V C -0.663 175.610 176.094 0.299 0.000 1.181 51 V CA -0.870 61.541 62.300 0.186 0.000 1.047 51 V CB 2.038 33.939 31.823 0.130 0.000 1.068 51 V HN 0.856 nan 8.190 nan 0.000 0.441 52 A N 1.800 124.789 122.820 0.281 0.000 2.381 52 A HA 0.910 5.229 4.320 -0.000 0.000 0.299 52 A C -0.638 177.132 177.584 0.310 0.000 1.049 52 A CA -0.517 51.737 52.037 0.361 0.000 0.715 52 A CB 1.300 20.553 19.000 0.421 0.000 1.222 52 A HN 1.086 nan 8.150 nan 0.000 0.428 53 N N 0.202 119.150 118.700 0.414 0.000 3.496 53 N HA 0.140 4.880 4.740 -0.000 0.000 0.331 53 N C -1.413 174.351 175.510 0.425 0.000 1.532 53 N CA -0.438 52.799 53.050 0.313 0.000 0.863 53 N CB 1.056 39.639 38.487 0.160 0.000 1.927 53 N HN 0.789 nan 8.380 nan 0.000 0.529 54 E N 0.503 120.890 120.200 0.312 0.000 2.289 54 E HA 0.032 4.382 4.350 -0.000 0.000 0.278 54 E C -0.838 175.994 176.600 0.387 0.000 1.032 54 E CA -0.143 56.472 56.400 0.358 0.000 0.854 54 E CB 0.356 30.215 29.700 0.265 0.000 1.046 54 E HN 0.419 nan 8.360 nan 0.000 0.409 55 H N 4.246 123.546 119.070 0.382 0.000 3.118 55 H HA 0.093 4.649 4.556 -0.000 0.000 0.266 55 H C -0.843 174.621 175.328 0.227 0.000 1.465 55 H CA -0.076 56.198 56.048 0.377 0.000 1.460 55 H CB 0.161 30.095 29.762 0.286 0.000 1.661 55 H HN 0.303 nan 8.280 nan 0.000 0.516 56 E N 4.329 124.668 120.200 0.231 0.000 2.263 56 E HA 0.060 4.410 4.350 -0.000 0.000 0.268 56 E C 0.583 177.224 176.600 0.069 0.000 0.884 56 E CA -0.784 55.724 56.400 0.180 0.000 0.766 56 E CB 0.933 30.705 29.700 0.119 0.000 1.196 56 E HN 0.886 nan 8.360 nan 0.000 0.416 57 R N 2.912 123.464 120.500 0.087 0.000 2.120 57 R HA -0.047 4.293 4.340 -0.000 0.000 0.234 57 R C 1.534 177.827 176.300 -0.013 0.000 1.123 57 R CA 1.739 57.856 56.100 0.027 0.000 0.975 57 R CB -0.480 29.858 30.300 0.064 0.000 0.866 57 R HN 0.457 nan 8.270 nan 0.000 0.446 58 G N 2.053 110.852 108.800 -0.002 0.000 2.433 58 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.216 58 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.216 58 G C 1.369 176.243 174.900 -0.043 0.000 1.186 58 G CA 0.800 45.888 45.100 -0.019 0.000 0.779 58 G HN 0.268 nan 8.290 nan 0.000 0.543 59 L N 0.434 121.631 121.223 -0.044 0.000 2.042 59 L HA 0.006 4.346 4.340 -0.000 0.000 0.210 59 L C 2.898 179.698 176.870 -0.117 0.000 1.076 59 L CA 1.755 56.554 54.840 -0.068 0.000 0.749 59 L CB -0.380 41.647 42.059 -0.052 0.000 0.893 59 L HN 0.275 nan 8.230 nan 0.000 0.432 60 M N -1.010 118.498 119.600 -0.152 0.000 2.108 60 M HA -0.249 4.231 4.480 -0.000 0.000 0.261 60 M C 2.253 178.459 176.300 -0.156 0.000 1.066 60 M CA 2.073 57.234 55.300 -0.232 0.000 1.107 60 M CB -0.479 31.955 32.600 -0.276 0.000 1.356 60 M HN 0.346 nan 8.290 nan 0.000 0.406 61 E N 0.529 120.667 120.200 -0.103 0.000 2.051 61 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 61 E C 1.456 178.005 176.600 -0.086 0.000 0.991 61 E CA 1.521 57.874 56.400 -0.079 0.000 0.799 61 E CB 0.064 29.731 29.700 -0.055 0.000 0.748 61 E HN 0.420 nan 8.360 nan 0.000 0.449 62 D N 0.534 120.885 120.400 -0.082 0.000 2.104 62 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 62 D C 2.060 178.307 176.300 -0.088 0.000 0.994 62 D CA 1.049 55.002 54.000 -0.078 0.000 0.830 62 D CB -0.316 40.442 40.800 -0.069 0.000 0.959 62 D HN 0.311 nan 8.370 nan 0.000 0.452 63 I N 0.518 121.025 120.570 -0.105 0.000 2.163 63 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 63 I C 2.451 178.517 176.117 -0.085 0.000 1.085 63 I CA 0.821 62.058 61.300 -0.106 0.000 1.347 63 I CB -0.124 37.785 38.000 -0.152 0.000 1.044 63 I HN -0.013 nan 8.210 nan 0.000 0.408 64 L N -0.353 120.816 121.223 -0.089 0.000 2.156 64 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 64 L C 2.560 179.330 176.870 -0.165 0.000 1.095 64 L CA 1.194 55.989 54.840 -0.076 0.000 0.770 64 L CB -0.706 41.324 42.059 -0.050 0.000 0.914 64 L HN 0.256 nan 8.230 nan 0.000 0.439 65 T N -0.629 113.838 114.554 -0.144 0.000 2.737 65 T HA -0.209 4.141 4.350 -0.000 0.000 0.265 65 T C 1.908 176.540 174.700 -0.112 0.000 1.038 65 T CA 1.386 63.396 62.100 -0.150 0.000 1.144 65 T CB -0.042 68.762 68.868 -0.106 0.000 0.866 65 T HN 0.068 nan 8.240 nan 0.000 0.434 66 K N 1.174 121.527 120.400 -0.078 0.000 2.026 66 K HA 0.035 4.355 4.320 -0.000 0.000 0.208 66 K C 2.040 178.636 176.600 -0.007 0.000 1.048 66 K CA 1.211 57.471 56.287 -0.046 0.000 0.929 66 K CB -0.657 31.807 32.500 -0.061 0.000 0.713 66 K HN 0.332 nan 8.250 nan 0.000 0.439 67 I N 0.741 121.305 120.570 -0.010 0.000 2.163 67 I HA -0.358 3.812 4.170 -0.000 0.000 0.243 67 I C 2.172 178.359 176.117 0.116 0.000 1.085 67 I CA 1.563 62.917 61.300 0.089 0.000 1.347 67 I CB -0.253 37.831 38.000 0.141 0.000 1.044 67 I HN 0.181 nan 8.210 nan 0.000 0.408 68 K N 0.552 120.881 120.400 -0.119 0.000 2.063 68 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 68 K C 2.046 178.616 176.600 -0.050 0.000 1.048 68 K CA 1.643 57.781 56.287 -0.249 0.000 0.928 68 K CB -0.184 31.964 32.500 -0.587 0.000 0.713 68 K HN 0.380 nan 8.250 nan 0.000 0.442 69 E N -0.054 120.129 120.200 -0.029 0.000 2.077 69 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 69 E C 1.821 178.475 176.600 0.090 0.000 0.989 69 E CA 1.031 57.440 56.400 0.015 0.000 0.800 69 E CB -0.129 29.574 29.700 0.005 0.000 0.746 69 E HN 0.228 nan 8.360 nan 0.000 0.452 70 F N 1.409 121.342 119.950 -0.028 0.000 2.146 70 F HA -0.166 4.360 4.527 -0.000 0.000 0.298 70 F C 2.477 178.300 175.800 0.038 0.000 1.096 70 F CA 1.877 59.855 58.000 -0.037 0.000 1.275 70 F CB -0.300 38.633 39.000 -0.112 0.000 1.008 70 F HN -0.040 nan 8.300 nan 0.000 0.480 71 T N -3.042 111.573 114.554 0.102 0.000 3.057 71 T HA 0.090 4.440 4.350 -0.000 0.000 0.254 71 T C 0.429 175.338 174.700 0.348 0.000 1.094 71 T CA 0.411 62.584 62.100 0.122 0.000 1.088 71 T CB -0.420 68.639 68.868 0.319 0.000 0.934 71 T HN 0.412 nan 8.240 nan 0.000 0.497 72 E N 1.651 122.006 120.200 0.259 0.000 2.302 72 E HA -0.109 4.241 4.350 -0.000 0.000 0.186 72 E C -2.018 174.755 176.600 0.288 0.000 1.444 72 E CA 0.197 56.735 56.400 0.229 0.000 0.671 72 E CB -1.114 28.708 29.700 0.203 0.000 1.122 72 E HN 0.442 nan 8.360 nan 0.000 0.366 73 P HA -0.217 nan 4.420 nan 0.000 0.218 73 P C 1.347 178.678 177.300 0.051 0.000 1.146 73 P CA 1.780 64.840 63.100 -0.067 0.000 0.813 73 P CB 0.045 31.547 31.700 -0.331 0.000 0.778 74 S N -1.960 113.750 115.700 0.017 0.000 2.558 74 S HA 0.018 4.488 4.470 -0.000 0.000 0.217 74 S C 1.105 175.675 174.600 -0.049 0.000 0.975 74 S CA -0.399 57.797 58.200 -0.007 0.000 0.912 74 S CB -0.542 62.638 63.200 -0.034 0.000 0.776 74 S HN 0.035 nan 8.310 nan 0.000 0.526 75 R N 2.422 122.852 120.500 -0.118 0.000 2.594 75 R HA 0.206 4.545 4.340 -0.000 0.000 0.272 75 R C 0.056 176.167 176.300 -0.315 0.000 1.074 75 R CA 0.421 56.297 56.100 -0.374 0.000 1.105 75 R CB 0.414 30.213 30.300 -0.836 0.000 1.008 75 R HN 0.320 nan 8.270 nan 0.000 0.472 76 S N 3.793 119.318 115.700 -0.291 0.000 3.983 76 S HA 0.087 4.557 4.470 -0.000 0.000 0.194 76 S C -0.525 174.031 174.600 -0.074 0.000 1.464 76 S CA -0.917 57.213 58.200 -0.118 0.000 1.021 76 S CB -0.472 62.680 63.200 -0.081 0.000 1.424 76 S HN 0.462 nan 8.310 nan 0.000 0.473 77 W N 1.763 123.094 121.300 0.052 0.000 2.293 77 W HA 0.160 4.820 4.660 -0.000 0.000 0.342 77 W C 1.727 178.284 176.519 0.064 0.000 1.274 77 W CA -0.642 56.741 57.345 0.063 0.000 1.290 77 W CB 0.567 30.086 29.460 0.098 0.000 1.176 77 W HN 0.385 nan 8.180 nan 0.000 0.570 78 K N 0.936 121.534 120.400 0.330 0.000 2.152 78 K HA -0.294 4.026 4.320 -0.000 0.000 0.206 78 K C 1.845 178.554 176.600 0.181 0.000 1.048 78 K CA 1.852 58.256 56.287 0.194 0.000 0.933 78 K CB -0.204 32.388 32.500 0.154 0.000 0.721 78 K HN 0.585 nan 8.250 nan 0.000 0.447 79 H N 0.608 119.745 119.070 0.112 0.000 2.456 79 H HA -0.018 4.538 4.556 -0.000 0.000 0.296 79 H C 1.265 176.643 175.328 0.084 0.000 1.079 79 H CA 1.685 57.762 56.048 0.048 0.000 1.322 79 H CB 0.048 29.793 29.762 -0.029 0.000 1.388 79 H HN 0.249 nan 8.280 nan 0.000 0.538 80 N N 0.141 118.915 118.700 0.123 0.000 2.550 80 N HA -0.056 4.684 4.740 -0.000 0.000 0.186 80 N C 1.575 177.084 175.510 -0.002 0.000 1.110 80 N CA 0.408 53.491 53.050 0.056 0.000 0.912 80 N CB -0.101 38.490 38.487 0.173 0.000 0.968 80 N HN 0.450 nan 8.380 nan 0.000 0.448 81 L N 0.168 121.386 121.223 -0.008 0.000 2.191 81 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 81 L C 2.132 178.965 176.870 -0.062 0.000 1.103 81 L CA 0.842 55.670 54.840 -0.020 0.000 0.769 81 L CB -0.425 41.634 42.059 -0.001 0.000 0.908 81 L HN 0.183 nan 8.230 nan 0.000 0.438 82 I N -5.795 114.688 120.570 -0.146 0.000 3.526 82 I HA 0.312 4.482 4.170 -0.000 0.000 0.294 82 I C 0.293 176.303 176.117 -0.178 0.000 1.229 82 I CA -0.073 61.129 61.300 -0.163 0.000 1.408 82 I CB -0.070 37.824 38.000 -0.176 0.000 1.127 82 I HN 0.204 nan 8.210 nan 0.000 0.439 83 D N 0.912 121.158 120.400 -0.257 0.000 2.812 83 D HA 0.184 4.824 4.640 -0.000 0.000 0.210 83 D C -1.356 174.904 176.300 -0.067 0.000 1.260 83 D CA -0.055 53.855 54.000 -0.149 0.000 0.817 83 D CB 1.567 42.265 40.800 -0.170 0.000 1.694 83 D HN 0.336 nan 8.370 nan 0.000 0.530 84 D N 1.553 121.979 120.400 0.044 0.000 2.663 84 D HA 0.076 4.716 4.640 -0.000 0.000 0.243 84 D C 0.304 176.729 176.300 0.208 0.000 1.218 84 D CA -0.193 53.880 54.000 0.122 0.000 0.846 84 D CB -0.541 40.321 40.800 0.103 0.000 1.014 84 D HN 0.277 nan 8.370 nan 0.000 0.476 85 N N -1.001 117.828 118.700 0.216 0.000 2.377 85 N HA 0.200 4.940 4.740 -0.000 0.000 0.259 85 N C 1.122 176.687 175.510 0.091 0.000 1.332 85 N CA -0.094 53.005 53.050 0.083 0.000 0.877 85 N CB 0.045 38.515 38.487 -0.028 0.000 1.299 85 N HN 0.075 nan 8.380 nan 0.000 0.501 86 A N 1.627 124.650 122.820 0.338 0.000 1.903 86 A HA -0.307 4.013 4.320 -0.000 0.000 0.219 86 A C 2.043 179.569 177.584 -0.096 0.000 1.191 86 A CA 2.010 54.164 52.037 0.195 0.000 0.638 86 A CB -1.378 17.742 19.000 0.201 0.000 0.823 86 A HN 0.723 nan 8.150 nan 0.000 0.451 87 H N -0.973 118.129 119.070 0.055 0.000 2.387 87 H HA -0.030 4.526 4.556 -0.000 0.000 0.299 87 H C 2.133 177.482 175.328 0.035 0.000 1.099 87 H CA 1.733 57.811 56.048 0.050 0.000 1.315 87 H CB -0.971 28.944 29.762 0.254 0.000 1.380 87 H HN 0.425 nan 8.280 nan 0.000 0.513 88 A N 2.307 124.621 122.820 -0.843 0.000 1.898 88 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 88 A C 2.243 179.650 177.584 -0.295 0.000 1.181 88 A CA 1.274 52.987 52.037 -0.539 0.000 0.620 88 A CB -0.801 17.778 19.000 -0.701 0.000 0.819 88 A HN 0.546 nan 8.150 nan 0.000 0.442 89 H N -0.167 118.753 119.070 -0.251 0.000 2.353 89 H HA -0.047 4.509 4.556 -0.000 0.000 0.300 89 H C 2.086 177.339 175.328 -0.125 0.000 1.090 89 H CA 1.666 57.598 56.048 -0.193 0.000 1.327 89 H CB -0.270 29.322 29.762 -0.284 0.000 1.383 89 H HN 0.412 nan 8.280 nan 0.000 0.508 90 L N -0.223 120.987 121.223 -0.022 0.000 2.046 90 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 90 L C 2.877 179.895 176.870 0.246 0.000 1.077 90 L CA 1.095 55.951 54.840 0.027 0.000 0.747 90 L CB -0.707 41.223 42.059 -0.216 0.000 0.896 90 L HN 0.281 nan 8.230 nan 0.000 0.432 91 G N -0.420 108.495 108.800 0.191 0.000 2.402 91 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 91 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 91 G C 1.781 176.799 174.900 0.197 0.000 1.162 91 G CA 0.775 46.029 45.100 0.257 0.000 0.777 91 G HN 0.454 nan 8.290 nan 0.000 0.539 92 A N 0.278 123.154 122.820 0.094 0.000 1.902 92 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 92 A C 2.518 180.145 177.584 0.072 0.000 1.181 92 A CA 2.404 54.468 52.037 0.045 0.000 0.623 92 A CB -0.965 18.018 19.000 -0.028 0.000 0.818 92 A HN 0.285 nan 8.150 nan 0.000 0.443 93 T N -0.618 113.997 114.554 0.102 0.000 2.684 93 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 93 T C 1.541 176.261 174.700 0.034 0.000 1.036 93 T CA 1.811 63.944 62.100 0.054 0.000 1.148 93 T CB -0.421 68.471 68.868 0.039 0.000 0.863 93 T HN 0.414 nan 8.240 nan 0.000 0.436 94 F N 0.683 120.668 119.950 0.059 0.000 2.163 94 F HA 0.135 4.662 4.527 -0.000 0.000 0.297 94 F C 2.108 177.906 175.800 -0.005 0.000 1.094 94 F CA 0.827 58.854 58.000 0.044 0.000 1.290 94 F CB -0.357 38.690 39.000 0.079 0.000 1.017 94 F HN 0.072 nan 8.300 nan 0.000 0.483 95 L N -1.074 120.259 121.223 0.183 0.000 2.131 95 L HA 0.210 4.550 4.340 -0.000 0.000 0.206 95 L C 1.013 177.913 176.870 0.050 0.000 1.087 95 L CA 0.614 55.508 54.840 0.090 0.000 0.767 95 L CB -0.937 41.166 42.059 0.074 0.000 0.917 95 L HN 0.264 nan 8.230 nan 0.000 0.441 96 G N -1.374 107.447 108.800 0.035 0.000 2.675 96 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.686 96 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.686 96 G C 0.168 175.057 174.900 -0.020 0.000 1.215 96 G CA -0.397 44.708 45.100 0.008 0.000 0.777 96 G HN 0.193 nan 8.290 nan 0.000 0.638 97 A N 0.285 123.068 122.820 -0.062 0.000 2.218 97 A HA 0.517 4.837 4.320 -0.000 0.000 0.209 97 A C 0.999 178.475 177.584 -0.181 0.000 1.168 97 A CA 2.080 53.995 52.037 -0.204 0.000 0.804 97 A CB -0.095 18.661 19.000 -0.407 0.000 0.834 97 A HN 1.590 nan 8.150 nan 0.000 0.482 98 E N 0.004 120.209 120.200 0.008 0.000 2.356 98 E HA 0.534 4.884 4.350 -0.000 0.000 0.275 98 E C -1.525 175.139 176.600 0.106 0.000 0.904 98 E CA -0.848 55.625 56.400 0.122 0.000 0.757 98 E CB 1.309 31.191 29.700 0.303 0.000 1.232 98 E HN 0.034 nan 8.360 nan 0.000 0.442 99 R N 0.994 121.581 120.500 0.144 0.000 2.807 99 R HA 0.660 4.999 4.340 -0.000 0.000 0.276 99 R C -0.866 175.532 176.300 0.164 0.000 0.979 99 R CA -1.074 55.102 56.100 0.126 0.000 0.928 99 R CB 2.149 32.569 30.300 0.200 0.000 1.191 99 R HN 0.446 nan 8.270 nan 0.000 0.471 100 V N 3.239 123.177 119.914 0.040 0.000 2.487 100 V HA 0.530 4.649 4.120 -0.000 0.000 0.298 100 V C -0.887 175.186 176.094 -0.035 0.000 1.028 100 V CA -0.643 61.704 62.300 0.077 0.000 0.860 100 V CB 1.433 33.271 31.823 0.025 0.000 0.991 100 V HN 0.486 nan 8.190 nan 0.000 0.427 101 F N 4.975 124.932 119.950 0.012 0.000 2.538 101 F HA 0.708 5.235 4.527 -0.000 0.000 0.325 101 F C -2.264 173.535 175.800 -0.002 0.000 1.066 101 F CA -2.653 55.351 58.000 0.006 0.000 0.946 101 F CB 2.020 41.022 39.000 0.003 0.000 1.199 101 F HN 0.291 nan 8.300 nan 0.000 0.473 102 P HA 0.268 nan 4.420 nan 0.000 0.274 102 P C -1.091 176.267 177.300 0.097 0.000 1.231 102 P CA -0.306 62.853 63.100 0.098 0.000 0.790 102 P CB 1.034 32.769 31.700 0.060 0.000 0.951 103 V N 3.725 123.666 119.914 0.046 0.000 2.417 103 V HA 0.541 4.661 4.120 -0.000 0.000 0.291 103 V C 0.258 176.355 176.094 0.004 0.000 1.024 103 V CA -0.361 61.949 62.300 0.017 0.000 0.861 103 V CB 1.055 32.874 31.823 -0.007 0.000 0.985 103 V HN 0.504 nan 8.190 nan 0.000 0.436 104 R N 3.238 123.738 120.500 0.000 0.000 2.515 104 R HA 0.399 4.739 4.340 -0.000 0.000 0.291 104 R C -0.300 175.993 176.300 -0.011 0.000 1.046 104 R CA -0.443 55.655 56.100 -0.002 0.000 0.914 104 R CB 1.177 31.482 30.300 0.008 0.000 1.191 104 R HN 0.858 nan 8.270 nan 0.000 0.435 105 E N 2.597 122.788 120.200 -0.015 0.000 2.360 105 E HA -0.267 4.083 4.350 -0.000 0.000 0.238 105 E C 0.476 177.059 176.600 -0.028 0.000 1.186 105 E CA 0.811 57.200 56.400 -0.019 0.000 0.719 105 E CB -1.167 28.525 29.700 -0.014 0.000 1.236 105 E HN 1.158 nan 8.360 nan 0.000 0.386 106 G N -0.170 108.609 108.800 -0.035 0.000 2.184 106 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.264 106 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.264 106 G C 0.143 175.016 174.900 -0.046 0.000 0.975 106 G CA 0.931 46.003 45.100 -0.046 0.000 0.642 106 G HN 0.289 nan 8.290 nan 0.000 0.536 107 K N -0.509 119.870 120.400 -0.035 0.000 2.259 107 K HA 0.633 4.953 4.320 -0.000 0.000 0.249 107 K C -0.370 176.214 176.600 -0.027 0.000 0.942 107 K CA -1.199 55.067 56.287 -0.036 0.000 0.816 107 K CB 2.256 34.738 32.500 -0.029 0.000 1.155 107 K HN 0.087 nan 8.250 nan 0.000 0.428 108 L N 3.215 124.414 121.223 -0.040 0.000 2.477 108 L HA 0.071 4.411 4.340 -0.000 0.000 0.272 108 L C -0.781 176.094 176.870 0.008 0.000 1.157 108 L CA 0.116 54.938 54.840 -0.031 0.000 0.889 108 L CB 0.635 42.629 42.059 -0.107 0.000 1.158 108 L HN 0.295 nan 8.230 nan 0.000 0.473 109 V N 7.394 127.353 119.914 0.075 0.000 2.427 109 V HA 0.472 4.591 4.120 -0.000 0.000 0.268 109 V C 0.335 176.545 176.094 0.192 0.000 1.046 109 V CA -0.164 62.195 62.300 0.098 0.000 0.970 109 V CB 0.058 31.936 31.823 0.092 0.000 1.001 109 V HN 0.959 nan 8.190 nan 0.000 0.476 110 R N 3.463 124.040 120.500 0.128 0.000 2.690 110 R HA 0.669 5.009 4.340 -0.000 0.000 0.269 110 R C -0.127 176.228 176.300 0.091 0.000 1.037 110 R CA -0.690 55.520 56.100 0.184 0.000 0.877 110 R CB 1.333 31.748 30.300 0.192 0.000 1.255 110 R HN 0.646 nan 8.270 nan 0.000 0.467 111 G N 0.159 109.029 108.800 0.117 0.000 2.572 111 G HA2 0.230 4.190 3.960 -0.000 0.000 0.261 111 G HA3 0.230 4.190 3.960 -0.000 0.000 0.261 111 G C 0.488 175.374 174.900 -0.022 0.000 1.197 111 G CA -0.281 44.862 45.100 0.070 0.000 0.870 111 G HN 0.613 nan 8.290 nan 0.000 0.548 112 T N 0.222 114.664 114.554 -0.186 0.000 2.737 112 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 112 T C 0.804 175.182 174.700 -0.538 0.000 1.040 112 T CA 1.315 63.093 62.100 -0.536 0.000 1.142 112 T CB -0.092 68.090 68.868 -1.143 0.000 0.861 112 T HN 0.588 nan 8.240 nan 0.000 0.456 113 W N 1.738 123.076 121.300 0.064 0.000 2.764 113 W HA 0.430 5.090 4.660 -0.000 0.000 0.427 113 W C 0.498 177.086 176.519 0.114 0.000 0.896 113 W CA -0.670 56.726 57.345 0.085 0.000 2.307 113 W CB -0.212 29.294 29.460 0.076 0.000 1.192 113 W HN 0.222 nan 8.180 nan 0.000 0.731 114 Q N 1.997 121.942 119.800 0.242 0.000 2.508 114 Q HA 0.204 4.544 4.340 -0.000 0.000 0.247 114 Q C -0.715 175.385 176.000 0.166 0.000 1.047 114 Q CA -0.030 55.919 55.803 0.244 0.000 0.783 114 Q CB 0.576 29.464 28.738 0.250 0.000 1.172 114 Q HN -0.092 nan 8.270 nan 0.000 0.515 115 N N 2.134 120.927 118.700 0.156 0.000 2.472 115 N HA 0.523 5.262 4.740 -0.000 0.000 0.289 115 N C -0.901 174.516 175.510 -0.155 0.000 1.156 115 N CA -0.372 52.635 53.050 -0.072 0.000 0.940 115 N CB 1.299 39.690 38.487 -0.161 0.000 1.200 115 N HN 0.462 nan 8.380 nan 0.000 0.511 116 I N 1.581 121.949 120.570 -0.338 0.000 2.336 116 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 116 I C -0.883 174.999 176.117 -0.392 0.000 0.991 116 I CA -0.405 60.774 61.300 -0.202 0.000 1.227 116 I CB 0.505 38.387 38.000 -0.196 0.000 1.366 116 I HN 0.238 nan 8.210 nan 0.000 0.466 117 F N 6.000 125.987 119.950 0.062 0.000 2.520 117 F HA 0.426 4.953 4.527 -0.000 0.000 0.322 117 F C -0.192 175.628 175.800 0.032 0.000 1.103 117 F CA -0.955 57.070 58.000 0.042 0.000 0.926 117 F CB 1.717 40.736 39.000 0.031 0.000 1.154 117 F HN 0.222 nan 8.300 nan 0.000 0.453 118 L N 4.255 125.600 121.223 0.203 0.000 2.360 118 L HA 0.525 4.864 4.340 -0.000 0.000 0.276 118 L C -0.822 176.129 176.870 0.134 0.000 1.121 118 L CA -0.117 54.797 54.840 0.123 0.000 0.845 118 L CB 0.629 42.733 42.059 0.075 0.000 1.143 118 L HN 0.380 nan 8.230 nan 0.000 0.452 119 V N 4.781 124.745 119.914 0.084 0.000 2.333 119 V HA 0.363 4.482 4.120 -0.000 0.000 0.274 119 V C -0.047 176.052 176.094 0.009 0.000 1.028 119 V CA -0.639 61.693 62.300 0.054 0.000 0.851 119 V CB 0.908 32.762 31.823 0.051 0.000 1.000 119 V HN 0.812 nan 8.190 nan 0.000 0.456 120 E N 4.466 124.665 120.200 -0.002 0.000 2.174 120 E HA 0.454 4.804 4.350 -0.000 0.000 0.282 120 E C -0.020 176.498 176.600 -0.136 0.000 0.992 120 E CA -0.182 56.177 56.400 -0.069 0.000 0.803 120 E CB 1.267 30.933 29.700 -0.055 0.000 1.090 120 E HN 0.599 nan 8.360 nan 0.000 0.396 121 L N 3.184 124.259 121.223 -0.247 0.000 2.858 121 L HA 0.362 4.702 4.340 -0.000 0.000 0.251 121 L C 0.260 176.795 176.870 -0.558 0.000 1.149 121 L CA 0.102 54.634 54.840 -0.514 0.000 0.955 121 L CB 0.575 42.462 42.059 -0.287 0.000 1.289 121 L HN 0.481 nan 8.230 nan 0.000 0.542 122 D N 0.554 120.746 120.400 -0.346 0.000 2.940 122 D HA 0.224 4.864 4.640 -0.000 0.000 0.366 122 D C 0.547 176.752 176.300 -0.157 0.000 1.446 122 D CA -0.080 53.776 54.000 -0.240 0.000 0.780 122 D CB 0.629 41.281 40.800 -0.246 0.000 1.206 122 D HN 0.104 nan 8.370 nan 0.000 0.454 123 G N 0.827 109.542 108.800 -0.143 0.000 2.588 123 G HA2 0.469 4.429 3.960 -0.000 0.000 0.281 123 G HA3 0.469 4.429 3.960 -0.000 0.000 0.281 123 G C -2.363 172.513 174.900 -0.041 0.000 1.236 123 G CA -1.027 44.025 45.100 -0.080 0.000 0.969 123 G HN 0.091 nan 8.290 nan 0.000 0.504 124 P HA 0.345 nan 4.420 nan 0.000 0.278 124 P C -0.854 176.426 177.300 -0.033 0.000 1.238 124 P CA -0.356 62.732 63.100 -0.020 0.000 0.794 124 P CB 1.237 32.936 31.700 -0.003 0.000 0.955 125 R N 1.324 121.800 120.500 -0.041 0.000 2.686 125 R HA 0.341 4.681 4.340 -0.000 0.000 0.286 125 R C 1.118 177.403 176.300 -0.026 0.000 0.969 125 R CA -0.739 55.331 56.100 -0.050 0.000 0.898 125 R CB 1.355 31.594 30.300 -0.102 0.000 1.183 125 R HN 0.407 nan 8.270 nan 0.000 0.456 126 S N 0.976 116.667 115.700 -0.014 0.000 2.371 126 S HA -0.029 4.441 4.470 -0.000 0.000 0.224 126 S C 0.128 174.739 174.600 0.019 0.000 1.029 126 S CA 1.028 59.229 58.200 0.002 0.000 0.978 126 S CB 0.203 63.403 63.200 0.001 0.000 0.833 126 S HN 0.449 nan 8.310 nan 0.000 0.466 127 E N 1.099 121.313 120.200 0.024 0.000 2.316 127 E HA 0.280 4.630 4.350 -0.000 0.000 0.254 127 E C -1.216 175.431 176.600 0.077 0.000 0.902 127 E CA -0.483 55.970 56.400 0.088 0.000 0.801 127 E CB 0.941 30.706 29.700 0.108 0.000 1.270 127 E HN 0.001 nan 8.360 nan 0.000 0.414 128 R N 2.025 122.562 120.500 0.063 0.000 2.265 128 R HA 0.265 4.605 4.340 -0.000 0.000 0.319 128 R C -0.320 176.152 176.300 0.287 0.000 1.006 128 R CA -0.392 55.720 56.100 0.020 0.000 0.880 128 R CB 0.710 30.962 30.300 -0.080 0.000 1.077 128 R HN 0.568 nan 8.270 nan 0.000 0.454 129 H N 3.569 122.856 119.070 0.362 0.000 2.541 129 H HA 0.408 4.964 4.556 -0.000 0.000 0.316 129 H C -0.700 174.628 175.328 -0.001 0.000 1.043 129 H CA -0.709 55.398 56.048 0.099 0.000 1.232 129 H CB 0.754 30.635 29.762 0.198 0.000 1.406 129 H HN 0.403 nan 8.280 nan 0.000 0.469 130 I N 4.706 125.187 120.570 -0.148 0.000 2.354 130 I HA 0.114 4.284 4.170 -0.000 0.000 0.292 130 I C 0.188 176.149 176.117 -0.259 0.000 0.989 130 I CA -0.442 60.734 61.300 -0.207 0.000 1.188 130 I CB 1.976 39.930 38.000 -0.077 0.000 1.342 130 I HN 0.543 nan 8.210 nan 0.000 0.457 131 T N 5.736 120.163 114.554 -0.210 0.000 2.806 131 T HA 0.459 4.809 4.350 -0.000 0.000 0.290 131 T C -0.188 174.557 174.700 0.074 0.000 0.966 131 T CA -0.399 61.680 62.100 -0.034 0.000 1.060 131 T CB 1.158 70.042 68.868 0.027 0.000 0.927 131 T HN 0.199 nan 8.240 nan 0.000 0.485 132 V N 3.730 123.697 119.914 0.089 0.000 2.448 132 V HA 0.474 4.594 4.120 -0.000 0.000 0.295 132 V C -0.030 176.111 176.094 0.077 0.000 1.025 132 V CA -0.753 61.594 62.300 0.078 0.000 0.859 132 V CB 1.639 33.491 31.823 0.048 0.000 0.988 132 V HN 0.874 nan 8.190 nan 0.000 0.431 133 E N 5.006 125.215 120.200 0.016 0.000 2.224 133 E HA 0.528 4.878 4.350 -0.000 0.000 0.265 133 E C -1.589 174.938 176.600 -0.122 0.000 0.878 133 E CA -0.706 55.589 56.400 -0.175 0.000 0.759 133 E CB 1.489 31.047 29.700 -0.237 0.000 1.164 133 E HN 0.505 nan 8.360 nan 0.000 0.414 134 I N 5.594 126.093 120.570 -0.118 0.000 2.378 134 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 134 I C -0.349 175.707 176.117 -0.103 0.000 0.992 134 I CA -0.822 60.445 61.300 -0.055 0.000 1.154 134 I CB 0.944 38.948 38.000 0.006 0.000 1.315 134 I HN 0.613 nan 8.210 nan 0.000 0.448 135 L N 5.779 126.951 121.223 -0.085 0.000 2.410 135 L HA 0.936 5.276 4.340 -0.000 0.000 0.270 135 L C -0.189 176.645 176.870 -0.059 0.000 0.983 135 L CA 0.223 55.012 54.840 -0.085 0.000 0.822 135 L CB 1.839 43.845 42.059 -0.088 0.000 1.285 135 L HN 0.845 nan 8.230 nan 0.000 0.409 136 G N 3.585 112.346 108.800 -0.065 0.000 2.368 136 G HA2 0.146 4.106 3.960 -0.000 0.000 0.269 136 G HA3 0.146 4.106 3.960 -0.000 0.000 0.269 136 G C -1.802 173.027 174.900 -0.119 0.000 1.291 136 G CA -0.140 44.918 45.100 -0.069 0.000 0.903 136 G HN 0.765 nan 8.290 nan 0.000 0.483 137 E N 0.000 120.103 120.200 -0.162 0.000 2.725 137 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 137 E CA 0.000 56.204 56.400 -0.327 0.000 0.976 137 E CB 0.000 29.415 29.700 -0.475 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440