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 2gl3_1_B DATA FIRST_RESID 2 DATA SEQUENCE GLLSRLRKRE PISIYDKIGG HEAIEVVVED FFVRVLADDQ LSAFFSGTNM DATA SEQUENCE SRLKGKVVEF FAAALGGPEP YTGAPMKQVH QGRGITMHHF SLVAGHLADA DATA SEQUENCE LTAAGVPSET ITEILGVIAP LAVDVTS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.928 3.960 -0.054 0.000 0.244 2 G C 0.000 174.955 174.900 0.092 0.000 0.946 2 G CA 0.000 45.163 45.100 0.105 0.000 0.502 3 L N 0.036 121.316 121.223 0.094 0.000 2.081 3 L HA 0.012 4.320 4.340 -0.054 0.000 0.212 3 L C 2.553 179.450 176.870 0.046 0.000 1.080 3 L CA 2.650 57.532 54.840 0.072 0.000 0.754 3 L CB -0.645 41.444 42.059 0.050 0.000 0.893 3 L HN 0.604 nan 8.230 nan 0.000 0.433 4 L N -1.033 120.212 121.223 0.038 0.000 2.012 4 L HA -0.201 4.106 4.340 -0.054 0.000 0.210 4 L C 2.494 179.380 176.870 0.027 0.000 1.073 4 L CA 2.252 57.108 54.840 0.027 0.000 0.748 4 L CB -0.890 41.183 42.059 0.023 0.000 0.891 4 L HN 0.326 nan 8.230 nan 0.000 0.431 5 S N -0.573 115.146 115.700 0.031 0.000 2.383 5 S HA -0.134 4.304 4.470 -0.054 0.000 0.227 5 S C 1.968 176.583 174.600 0.025 0.000 1.026 5 S CA 1.179 59.395 58.200 0.026 0.000 0.981 5 S CB -0.339 62.878 63.200 0.027 0.000 0.818 5 S HN 0.443 nan 8.310 nan 0.000 0.472 6 R N 0.788 121.308 120.500 0.032 0.000 2.081 6 R HA 0.017 4.325 4.340 -0.054 0.000 0.235 6 R C 2.233 178.547 176.300 0.024 0.000 1.131 6 R CA 1.073 57.191 56.100 0.030 0.000 0.960 6 R CB -0.580 29.746 30.300 0.043 0.000 0.856 6 R HN 0.358 nan 8.270 nan 0.000 0.436 7 L N 0.221 121.459 121.223 0.025 0.000 2.083 7 L HA -0.175 4.133 4.340 -0.054 0.000 0.209 7 L C 2.502 179.380 176.870 0.014 0.000 1.083 7 L CA 1.375 56.226 54.840 0.018 0.000 0.752 7 L CB -0.352 41.717 42.059 0.017 0.000 0.899 7 L HN 0.162 nan 8.230 nan 0.000 0.433 8 R N 0.187 120.696 120.500 0.014 0.000 2.159 8 R HA -0.159 4.149 4.340 -0.054 0.000 0.237 8 R C 1.848 178.154 176.300 0.010 0.000 1.131 8 R CA 1.095 57.202 56.100 0.011 0.000 0.982 8 R CB -0.123 30.184 30.300 0.012 0.000 0.868 8 R HN 0.337 nan 8.270 nan 0.000 0.453 9 K N -0.034 120.373 120.400 0.011 0.000 2.444 9 K HA 0.117 4.405 4.320 -0.054 0.000 0.193 9 K C 0.119 176.724 176.600 0.008 0.000 1.024 9 K CA -0.028 56.264 56.287 0.009 0.000 1.077 9 K CB 0.352 32.857 32.500 0.009 0.000 0.833 9 K HN 0.045 nan 8.250 nan 0.000 0.517 10 R N 1.315 121.820 120.500 0.009 0.000 3.656 10 R HA -0.143 4.165 4.340 -0.054 0.000 0.297 10 R C -1.203 175.102 176.300 0.008 0.000 1.166 10 R CA 0.517 56.622 56.100 0.008 0.000 0.799 10 R CB -1.732 28.572 30.300 0.006 0.000 1.285 10 R HN 0.377 nan 8.270 nan 0.000 0.477 11 E N 1.785 121.992 120.200 0.011 0.000 2.338 11 E HA 0.175 4.493 4.350 -0.054 0.000 0.272 11 E C -1.833 174.775 176.600 0.014 0.000 1.029 11 E CA -1.646 54.761 56.400 0.012 0.000 0.872 11 E CB 0.638 30.346 29.700 0.014 0.000 1.015 11 E HN 0.068 nan 8.360 nan 0.000 0.417 12 P HA 0.085 nan 4.420 nan 0.000 0.272 12 P C -0.198 177.115 177.300 0.021 0.000 1.223 12 P CA -0.076 63.032 63.100 0.014 0.000 0.784 12 P CB 0.661 32.367 31.700 0.010 0.000 0.923 13 I N 1.492 122.075 120.570 0.022 0.000 2.587 13 I HA -0.035 4.103 4.170 -0.054 0.000 0.284 13 I C 1.492 177.632 176.117 0.037 0.000 1.134 13 I CA 0.183 61.502 61.300 0.031 0.000 1.410 13 I CB 0.029 38.041 38.000 0.020 0.000 1.392 13 I HN 0.401 nan 8.210 nan 0.000 0.545 14 S N 6.072 121.810 115.700 0.063 0.000 2.614 14 S HA 0.319 4.756 4.470 -0.054 0.000 0.265 14 S C 1.203 175.847 174.600 0.073 0.000 1.303 14 S CA -0.734 57.511 58.200 0.075 0.000 1.000 14 S CB 1.251 64.520 63.200 0.116 0.000 0.935 14 S HN 0.536 nan 8.310 nan 0.000 0.551 15 I N 0.258 120.865 120.570 0.062 0.000 2.208 15 I HA -0.194 3.944 4.170 -0.054 0.000 0.245 15 I C 2.332 178.490 176.117 0.067 0.000 1.097 15 I CA 1.955 63.280 61.300 0.041 0.000 1.363 15 I CB -0.629 37.383 38.000 0.020 0.000 1.051 15 I HN 0.836 nan 8.210 nan 0.000 0.413 16 Y N 2.059 122.352 120.300 -0.012 0.000 2.069 16 Y HA -0.380 4.170 4.550 0.000 0.000 0.278 16 Y C 2.229 178.130 175.900 0.002 0.000 1.175 16 Y CA 2.154 60.255 58.100 0.002 0.000 1.134 16 Y CB -0.355 38.116 38.460 0.017 0.000 0.965 16 Y HN 0.185 nan 8.280 nan 0.000 0.498 17 D N -0.018 120.441 120.400 0.098 0.000 2.149 17 D HA -0.157 4.451 4.640 -0.054 0.000 0.201 17 D C 2.089 178.343 176.300 -0.077 0.000 0.972 17 D CA 1.764 55.756 54.000 -0.014 0.000 0.835 17 D CB -0.305 40.563 40.800 0.114 0.000 0.966 17 D HN 0.641 nan 8.370 nan 0.000 0.476 18 K N 1.281 121.656 120.400 -0.041 0.000 2.365 18 K HA -0.046 4.242 4.320 -0.054 0.000 0.199 18 K C 2.033 178.586 176.600 -0.078 0.000 1.045 18 K CA 0.720 56.977 56.287 -0.050 0.000 0.962 18 K CB -0.330 32.154 32.500 -0.027 0.000 0.759 18 K HN 0.302 nan 8.250 nan 0.000 0.469 19 I N -3.207 117.299 120.570 -0.107 0.000 3.684 19 I HA 0.350 4.488 4.170 -0.054 0.000 0.304 19 I C 0.813 176.837 176.117 -0.155 0.000 1.278 19 I CA 0.387 61.616 61.300 -0.119 0.000 1.272 19 I CB 0.325 38.258 38.000 -0.112 0.000 1.029 19 I HN 0.270 nan 8.210 nan 0.000 0.458 20 G N 0.723 109.403 108.800 -0.200 0.000 2.154 20 G HA2 0.063 3.991 3.960 -0.054 0.000 0.186 20 G HA3 0.063 3.991 3.960 -0.054 0.000 0.186 20 G C 0.725 175.422 174.900 -0.338 0.000 1.000 20 G CA -0.297 44.674 45.100 -0.214 0.000 0.664 20 G HN 1.366 nan 8.290 nan 0.000 0.513 21 G N 0.113 108.564 108.800 -0.582 0.000 2.598 21 G HA2 -0.123 3.805 3.960 -0.054 0.000 0.244 21 G HA3 -0.123 3.805 3.960 -0.054 0.000 0.244 21 G C 0.875 175.414 174.900 -0.600 0.000 1.302 21 G CA 1.196 45.658 45.100 -1.064 0.000 0.903 21 G HN 1.939 nan 8.290 nan 0.000 0.575 22 H N 0.658 119.600 119.070 -0.213 0.000 2.387 22 H HA 0.029 4.551 4.556 -0.057 0.000 0.299 22 H C 2.130 177.484 175.328 0.043 0.000 1.090 22 H CA 1.900 58.015 56.048 0.112 0.000 1.332 22 H CB -0.220 29.694 29.762 0.255 0.000 1.386 22 H HN 0.746 nan 8.280 nan 0.000 0.516 23 E N 1.126 121.016 120.200 -0.516 0.000 2.106 23 E HA -0.072 4.246 4.350 -0.054 0.000 0.192 23 E C 2.584 179.117 176.600 -0.111 0.000 0.984 23 E CA 0.879 57.118 56.400 -0.269 0.000 0.806 23 E CB -0.041 29.466 29.700 -0.321 0.000 0.750 23 E HN 0.613 nan 8.360 nan 0.000 0.458 24 A N 1.235 123.969 122.820 -0.143 0.000 1.902 24 A HA -0.154 4.134 4.320 -0.054 0.000 0.217 24 A C 2.168 179.733 177.584 -0.032 0.000 1.181 24 A CA 1.006 52.988 52.037 -0.092 0.000 0.623 24 A CB -0.508 18.414 19.000 -0.131 0.000 0.818 24 A HN 0.130 nan 8.150 nan 0.000 0.443 25 I N -0.536 120.032 120.570 -0.002 0.000 2.315 25 I HA -0.235 3.903 4.170 -0.054 0.000 0.248 25 I C 2.442 178.646 176.117 0.144 0.000 1.117 25 I CA 1.339 62.690 61.300 0.085 0.000 1.404 25 I CB -0.377 37.721 38.000 0.163 0.000 1.071 25 I HN 0.429 nan 8.210 nan 0.000 0.419 26 E N 0.285 120.569 120.200 0.140 0.000 2.058 26 E HA -0.211 4.107 4.350 -0.054 0.000 0.194 26 E C 2.304 178.979 176.600 0.125 0.000 0.997 26 E CA 1.559 58.050 56.400 0.152 0.000 0.801 26 E CB -0.084 29.702 29.700 0.144 0.000 0.746 26 E HN 0.285 nan 8.360 nan 0.000 0.450 27 V N 0.694 120.655 119.914 0.078 0.000 2.358 27 V HA -0.219 3.869 4.120 -0.054 0.000 0.246 27 V C 2.298 178.438 176.094 0.077 0.000 1.047 27 V CA 1.269 63.606 62.300 0.061 0.000 1.035 27 V CB -0.297 31.540 31.823 0.023 0.000 0.658 27 V HN 0.138 nan 8.190 nan 0.000 0.452 28 V N -0.409 119.546 119.914 0.068 0.000 2.343 28 V HA -0.208 3.880 4.120 -0.054 0.000 0.247 28 V C 2.420 178.606 176.094 0.154 0.000 1.051 28 V CA 1.833 64.171 62.300 0.063 0.000 1.036 28 V CB -0.392 31.426 31.823 -0.009 0.000 0.654 28 V HN 0.401 nan 8.190 nan 0.000 0.451 29 V N -0.369 119.680 119.914 0.226 0.000 2.407 29 V HA -0.192 3.895 4.120 -0.054 0.000 0.248 29 V C 2.612 178.948 176.094 0.403 0.000 1.055 29 V CA 1.680 64.219 62.300 0.398 0.000 1.049 29 V CB -0.569 31.522 31.823 0.446 0.000 0.662 29 V HN 0.553 nan 8.190 nan 0.000 0.455 30 E N 0.137 120.495 120.200 0.263 0.000 2.033 30 E HA -0.291 4.027 4.350 -0.054 0.000 0.199 30 E C 2.042 178.736 176.600 0.158 0.000 1.011 30 E CA 1.971 58.488 56.400 0.196 0.000 0.815 30 E CB -0.463 29.308 29.700 0.120 0.000 0.755 30 E HN 0.651 nan 8.360 nan 0.000 0.451 31 D N -0.155 120.322 120.400 0.129 0.000 2.144 31 D HA -0.154 4.453 4.640 -0.054 0.000 0.199 31 D C 1.842 178.196 176.300 0.091 0.000 0.984 31 D CA 0.480 54.531 54.000 0.086 0.000 0.834 31 D CB -0.266 40.575 40.800 0.069 0.000 0.955 31 D HN 0.064 nan 8.370 nan 0.000 0.465 32 F N 0.264 120.183 119.950 -0.051 0.000 2.065 32 F HA -0.161 4.335 4.527 -0.051 0.000 0.298 32 F C 1.818 177.462 175.800 -0.261 0.000 1.112 32 F CA 1.506 59.404 58.000 -0.169 0.000 1.212 32 F CB -0.924 37.947 39.000 -0.215 0.000 0.975 32 F HN -0.016 nan 8.300 nan 0.000 0.476 33 F N -0.672 119.084 119.950 -0.324 0.000 2.325 33 F HA -0.098 4.395 4.527 -0.057 0.000 0.299 33 F C 2.310 177.893 175.800 -0.361 0.000 1.090 33 F CA 0.837 58.529 58.000 -0.513 0.000 1.392 33 F CB -0.588 38.180 39.000 -0.387 0.000 1.053 33 F HN -0.200 nan 8.300 nan 0.000 0.521 34 V N 0.407 120.287 119.914 -0.058 0.000 2.282 34 V HA -0.347 3.740 4.120 -0.054 0.000 0.249 34 V C 2.324 178.316 176.094 -0.171 0.000 1.057 34 V CA 2.035 64.285 62.300 -0.083 0.000 1.032 34 V CB -0.522 31.279 31.823 -0.037 0.000 0.645 34 V HN 0.271 nan 8.190 nan 0.000 0.447 35 R N -0.861 119.494 120.500 -0.241 0.000 2.075 35 R HA -0.087 4.221 4.340 -0.054 0.000 0.232 35 R C 2.204 178.084 176.300 -0.700 0.000 1.126 35 R CA 1.248 57.107 56.100 -0.403 0.000 0.963 35 R CB -0.514 29.602 30.300 -0.306 0.000 0.858 35 R HN 0.387 nan 8.270 nan 0.000 0.435 36 V N 1.366 120.881 119.914 -0.664 0.000 2.307 36 V HA -0.193 3.895 4.120 -0.054 0.000 0.245 36 V C 2.151 178.063 176.094 -0.304 0.000 1.045 36 V CA 1.627 63.583 62.300 -0.573 0.000 1.024 36 V CB -0.311 31.071 31.823 -0.735 0.000 0.651 36 V HN 0.278 nan 8.190 nan 0.000 0.449 37 L N 0.060 121.128 121.223 -0.257 0.000 2.291 37 L HA -0.009 4.299 4.340 -0.054 0.000 0.214 37 L C 2.394 179.218 176.870 -0.076 0.000 1.120 37 L CA 1.060 55.824 54.840 -0.127 0.000 0.799 37 L CB -0.589 41.397 42.059 -0.120 0.000 0.925 37 L HN 0.339 nan 8.230 nan 0.000 0.446 38 A N -1.489 121.262 122.820 -0.117 0.000 2.208 38 A HA -0.072 4.216 4.320 -0.054 0.000 0.209 38 A C 0.703 178.261 177.584 -0.043 0.000 1.161 38 A CA 0.240 52.234 52.037 -0.072 0.000 0.782 38 A CB -0.251 18.699 19.000 -0.084 0.000 0.816 38 A HN 0.219 nan 8.150 nan 0.000 0.477 39 D N 0.028 120.396 120.400 -0.053 0.000 2.313 39 D HA 0.210 4.818 4.640 -0.054 0.000 0.239 39 D C -0.246 176.115 176.300 0.102 0.000 1.142 39 D CA -0.342 53.684 54.000 0.045 0.000 0.847 39 D CB 0.872 41.732 40.800 0.099 0.000 1.082 39 D HN 0.021 nan 8.370 nan 0.000 0.480 40 D N 2.349 122.812 120.400 0.105 0.000 2.263 40 D HA -0.121 4.487 4.640 -0.054 0.000 0.208 40 D C 1.389 177.778 176.300 0.148 0.000 0.971 40 D CA 0.950 55.013 54.000 0.104 0.000 0.867 40 D CB 0.315 41.165 40.800 0.083 0.000 0.929 40 D HN 0.594 nan 8.370 nan 0.000 0.492 41 Q N -0.649 119.277 119.800 0.210 0.000 2.432 41 Q HA 0.107 4.415 4.340 -0.054 0.000 0.205 41 Q C 1.657 177.885 176.000 0.381 0.000 0.945 41 Q CA 0.423 56.412 55.803 0.310 0.000 0.924 41 Q CB 0.654 29.620 28.738 0.379 0.000 1.016 41 Q HN 0.349 nan 8.270 nan 0.000 0.503 42 L N -1.099 120.321 121.223 0.330 0.000 2.653 42 L HA 0.054 4.362 4.340 -0.054 0.000 0.230 42 L C 2.323 179.490 176.870 0.494 0.000 1.055 42 L CA 0.465 55.577 54.840 0.453 0.000 0.880 42 L CB -0.132 42.151 42.059 0.373 0.000 1.195 42 L HN 0.082 nan 8.230 nan 0.000 0.492 43 S N 1.306 117.187 115.700 0.302 0.000 2.383 43 S HA -0.197 4.241 4.470 -0.054 0.000 0.229 43 S C 2.098 176.848 174.600 0.250 0.000 1.030 43 S CA 1.079 59.449 58.200 0.283 0.000 1.002 43 S CB -0.500 62.776 63.200 0.127 0.000 0.829 43 S HN 0.328 nan 8.310 nan 0.000 0.467 44 A N 0.848 123.716 122.820 0.080 0.000 2.019 44 A HA 0.128 4.416 4.320 -0.054 0.000 0.219 44 A C 1.817 179.312 177.584 -0.149 0.000 1.164 44 A CA 1.074 53.069 52.037 -0.070 0.000 0.644 44 A CB -1.106 17.783 19.000 -0.185 0.000 0.805 44 A HN 0.554 nan 8.150 nan 0.000 0.449 45 F N -1.495 118.403 119.950 -0.087 0.000 2.250 45 F HA -0.131 4.365 4.527 -0.052 0.000 0.301 45 F C 1.414 176.932 175.800 -0.469 0.000 1.077 45 F CA 1.212 59.006 58.000 -0.344 0.000 1.348 45 F CB -0.277 38.383 39.000 -0.567 0.000 1.040 45 F HN 0.264 nan 8.300 nan 0.000 0.509 46 F N -1.191 118.842 119.950 0.140 0.000 2.695 46 F HA 0.173 4.667 4.527 -0.056 0.000 0.303 46 F C 1.272 177.077 175.800 0.008 0.000 1.091 46 F CA -0.331 57.707 58.000 0.063 0.000 1.300 46 F CB -0.479 38.550 39.000 0.049 0.000 1.071 46 F HN -0.357 nan 8.300 nan 0.000 0.578 47 S N 0.861 116.625 115.700 0.106 0.000 2.670 47 S HA 0.290 4.728 4.470 -0.054 0.000 0.308 47 S C 1.342 175.957 174.600 0.025 0.000 1.232 47 S CA 0.960 59.186 58.200 0.044 0.000 1.126 47 S CB -0.383 62.816 63.200 -0.003 0.000 0.897 47 S HN 0.875 nan 8.310 nan 0.000 0.508 48 G N 3.644 112.460 108.800 0.025 0.000 2.179 48 G HA2 -0.240 3.688 3.960 -0.054 0.000 0.260 48 G HA3 -0.240 3.688 3.960 -0.054 0.000 0.260 48 G C 0.245 175.152 174.900 0.012 0.000 0.977 48 G CA 0.281 45.388 45.100 0.010 0.000 0.641 48 G HN 0.883 nan 8.290 nan 0.000 0.533 49 T N 0.975 115.551 114.554 0.036 0.000 2.901 49 T HA 0.337 4.655 4.350 -0.054 0.000 0.301 49 T C 0.557 175.257 174.700 -0.000 0.000 1.012 49 T CA 0.215 62.335 62.100 0.034 0.000 1.135 49 T CB 0.979 69.914 68.868 0.112 0.000 0.936 49 T HN 0.391 nan 8.240 nan 0.000 0.539 50 N N 3.741 122.431 118.700 -0.016 0.000 2.406 50 N HA 0.019 4.727 4.740 -0.054 0.000 0.269 50 N C 1.160 176.628 175.510 -0.070 0.000 1.210 50 N CA -0.217 52.812 53.050 -0.035 0.000 0.966 50 N CB 0.148 38.619 38.487 -0.027 0.000 1.293 50 N HN 0.401 nan 8.380 nan 0.000 0.491 51 M N 1.231 120.769 119.600 -0.104 0.000 2.117 51 M HA -0.131 4.317 4.480 -0.054 0.000 0.262 51 M C 2.042 178.230 176.300 -0.187 0.000 1.065 51 M CA 0.952 56.127 55.300 -0.208 0.000 1.114 51 M CB -1.472 30.993 32.600 -0.226 0.000 1.361 51 M HN 0.587 nan 8.290 nan 0.000 0.408 52 S N 0.115 115.754 115.700 -0.103 0.000 2.359 52 S HA -0.213 4.225 4.470 -0.054 0.000 0.223 52 S C 2.189 176.762 174.600 -0.044 0.000 1.039 52 S CA 1.711 59.875 58.200 -0.060 0.000 1.042 52 S CB -0.148 63.032 63.200 -0.033 0.000 0.915 52 S HN 0.463 nan 8.310 nan 0.000 0.439 53 R N -0.057 120.419 120.500 -0.041 0.000 2.073 53 R HA -0.079 4.229 4.340 -0.054 0.000 0.234 53 R C 2.450 178.741 176.300 -0.016 0.000 1.134 53 R CA 1.688 57.776 56.100 -0.020 0.000 0.952 53 R CB -0.646 29.644 30.300 -0.017 0.000 0.850 53 R HN 0.485 nan 8.270 nan 0.000 0.433 54 L N 1.814 123.004 121.223 -0.055 0.000 2.013 54 L HA -0.209 4.099 4.340 -0.054 0.000 0.212 54 L C 1.926 178.779 176.870 -0.029 0.000 1.073 54 L CA 1.942 56.751 54.840 -0.052 0.000 0.753 54 L CB -0.389 41.591 42.059 -0.131 0.000 0.890 54 L HN 0.094 nan 8.230 nan 0.000 0.432 55 K N -0.603 119.734 120.400 -0.105 0.000 2.063 55 K HA -0.137 4.151 4.320 -0.054 0.000 0.208 55 K C 2.023 178.700 176.600 0.128 0.000 1.048 55 K CA 1.327 57.634 56.287 0.033 0.000 0.928 55 K CB -0.814 31.680 32.500 -0.010 0.000 0.713 55 K HN 0.595 nan 8.250 nan 0.000 0.442 56 G N 2.087 110.938 108.800 0.084 0.000 2.440 56 G HA2 -0.257 3.671 3.960 -0.054 0.000 0.218 56 G HA3 -0.257 3.671 3.960 -0.054 0.000 0.218 56 G C 1.461 176.444 174.900 0.138 0.000 1.154 56 G CA 0.700 45.862 45.100 0.104 0.000 0.767 56 G HN 0.127 nan 8.290 nan 0.000 0.552 57 K N 0.286 120.770 120.400 0.141 0.000 2.097 57 K HA 0.028 4.315 4.320 -0.054 0.000 0.205 57 K C 2.649 179.388 176.600 0.231 0.000 1.050 57 K CA 0.673 57.093 56.287 0.223 0.000 0.938 57 K CB -0.790 31.835 32.500 0.208 0.000 0.718 57 K HN 0.301 nan 8.250 nan 0.000 0.442 58 V N 1.208 121.209 119.914 0.147 0.000 2.307 58 V HA -0.196 3.892 4.120 -0.054 0.000 0.245 58 V C 2.545 178.631 176.094 -0.013 0.000 1.045 58 V CA 1.279 63.572 62.300 -0.011 0.000 1.024 58 V CB -0.468 31.462 31.823 0.179 0.000 0.651 58 V HN -0.049 nan 8.190 nan 0.000 0.449 59 V N -0.087 119.938 119.914 0.186 0.000 2.252 59 V HA -0.372 3.716 4.120 -0.054 0.000 0.249 59 V C 2.478 178.718 176.094 0.243 0.000 1.056 59 V CA 2.589 65.044 62.300 0.258 0.000 1.022 59 V CB -0.605 31.363 31.823 0.242 0.000 0.641 59 V HN 0.647 nan 8.190 nan 0.000 0.445 60 E N -0.866 119.468 120.200 0.223 0.000 2.058 60 E HA -0.280 4.038 4.350 -0.054 0.000 0.194 60 E C 2.065 178.804 176.600 0.232 0.000 0.997 60 E CA 1.910 58.455 56.400 0.242 0.000 0.801 60 E CB -0.214 29.663 29.700 0.296 0.000 0.746 60 E HN 0.589 nan 8.360 nan 0.000 0.450 61 F N 0.047 119.994 119.950 -0.004 0.000 2.075 61 F HA -0.164 4.351 4.527 -0.020 0.000 0.297 61 F C 1.835 177.575 175.800 -0.101 0.000 1.113 61 F CA 1.584 59.383 58.000 -0.336 0.000 1.218 61 F CB -0.393 38.161 39.000 -0.744 0.000 0.984 61 F HN 0.024 nan 8.300 nan 0.000 0.472 62 F N 0.174 120.237 119.950 0.189 0.000 2.126 62 F HA -0.246 4.243 4.527 -0.063 0.000 0.299 62 F C 2.621 178.438 175.800 0.029 0.000 1.096 62 F CA 0.609 58.665 58.000 0.093 0.000 1.255 62 F CB -0.931 38.131 39.000 0.103 0.000 0.997 62 F HN 0.109 nan 8.300 nan 0.000 0.479 63 A N 0.374 123.365 122.820 0.286 0.000 1.883 63 A HA -0.216 4.071 4.320 -0.054 0.000 0.217 63 A C 2.359 179.950 177.584 0.011 0.000 1.186 63 A CA 2.006 54.192 52.037 0.248 0.000 0.624 63 A CB -1.297 17.854 19.000 0.252 0.000 0.822 63 A HN 0.353 nan 8.150 nan 0.000 0.444 64 A N -0.303 122.474 122.820 -0.072 0.000 1.902 64 A HA 0.157 4.445 4.320 -0.054 0.000 0.217 64 A C 2.514 179.984 177.584 -0.190 0.000 1.181 64 A CA 2.184 54.127 52.037 -0.157 0.000 0.623 64 A CB -1.079 17.834 19.000 -0.146 0.000 0.818 64 A HN 1.172 nan 8.150 nan 0.000 0.443 65 A N -0.525 122.129 122.820 -0.277 0.000 1.972 65 A HA 0.022 4.310 4.320 -0.054 0.000 0.219 65 A C 1.840 179.386 177.584 -0.063 0.000 1.169 65 A CA 1.357 53.261 52.037 -0.222 0.000 0.635 65 A CB -0.476 18.392 19.000 -0.221 0.000 0.810 65 A HN 0.471 nan 8.150 nan 0.000 0.446 66 L N -1.333 119.889 121.223 -0.002 0.000 2.629 66 L HA 0.249 4.557 4.340 -0.054 0.000 0.230 66 L C 1.472 178.377 176.870 0.058 0.000 1.151 66 L CA 0.468 55.338 54.840 0.049 0.000 0.924 66 L CB -0.203 41.920 42.059 0.107 0.000 1.137 66 L HN 0.576 nan 8.230 nan 0.000 0.457 67 G N -0.140 108.652 108.800 -0.013 0.000 2.141 67 G HA2 -0.212 3.716 3.960 -0.054 0.000 0.231 67 G HA3 -0.212 3.716 3.960 -0.054 0.000 0.231 67 G C 0.590 175.416 174.900 -0.123 0.000 0.984 67 G CA -0.226 44.853 45.100 -0.034 0.000 0.660 67 G HN 0.503 nan 8.290 nan 0.000 0.525 68 G N 0.342 108.963 108.800 -0.299 0.000 2.636 68 G HA2 0.508 4.435 3.960 -0.054 0.000 0.246 68 G HA3 0.508 4.435 3.960 -0.054 0.000 0.246 68 G C -0.059 174.545 174.900 -0.494 0.000 1.216 68 G CA 0.011 44.580 45.100 -0.884 0.000 0.854 68 G HN 0.182 nan 8.290 nan 0.000 0.572 69 P HA 0.020 nan 4.420 nan 0.000 0.221 69 P C 0.215 177.425 177.300 -0.150 0.000 1.150 69 P CA 0.883 63.853 63.100 -0.216 0.000 0.800 69 P CB 0.414 32.030 31.700 -0.140 0.000 0.787 70 E N 1.148 121.250 120.200 -0.163 0.000 2.216 70 E HA 0.337 4.655 4.350 -0.054 0.000 0.279 70 E C -2.152 174.413 176.600 -0.058 0.000 0.997 70 E CA -2.651 53.697 56.400 -0.087 0.000 0.817 70 E CB 0.103 29.765 29.700 -0.063 0.000 1.096 70 E HN 0.184 nan 8.360 nan 0.000 0.393 71 P HA -0.020 nan 4.420 nan 0.000 0.269 71 P C -0.413 176.922 177.300 0.057 0.000 1.209 71 P CA -0.187 62.914 63.100 0.002 0.000 0.776 71 P CB 0.164 31.859 31.700 -0.008 0.000 0.876 72 Y N 2.006 122.279 120.300 -0.044 0.000 2.526 72 Y HA 0.159 4.667 4.550 -0.070 0.000 0.330 72 Y C 1.328 177.246 175.900 0.030 0.000 1.156 72 Y CA 0.601 58.705 58.100 0.007 0.000 1.419 72 Y CB 0.367 38.837 38.460 0.017 0.000 1.250 72 Y HN 0.456 nan 8.280 nan 0.000 0.540 73 T N 1.805 116.078 114.554 -0.469 0.000 3.084 73 T HA 0.438 4.756 4.350 -0.054 0.000 0.270 73 T C 0.668 175.016 174.700 -0.586 0.000 1.008 73 T CA 0.096 61.953 62.100 -0.406 0.000 0.900 73 T CB -0.404 68.355 68.868 -0.182 0.000 1.084 73 T HN 0.726 nan 8.240 nan 0.000 0.538 74 G N 1.079 109.109 108.800 -1.283 0.000 2.583 74 G HA2 0.657 4.585 3.960 -0.054 0.000 0.280 74 G HA3 0.657 4.585 3.960 -0.054 0.000 0.280 74 G C -0.061 174.593 174.900 -0.410 0.000 1.376 74 G CA -0.611 44.074 45.100 -0.692 0.000 1.043 74 G HN 0.603 nan 8.290 nan 0.000 0.538 75 A N 0.072 122.873 122.820 -0.031 0.000 2.407 75 A HA 0.621 4.909 4.320 -0.054 0.000 0.248 75 A C -2.064 175.682 177.584 0.270 0.000 1.082 75 A CA -0.838 51.243 52.037 0.074 0.000 0.785 75 A CB -0.049 18.973 19.000 0.035 0.000 1.020 75 A HN 0.424 nan 8.150 nan 0.000 0.489 76 P HA 0.069 nan 4.420 nan 0.000 0.269 76 P C 1.009 178.418 177.300 0.181 0.000 1.215 76 P CA -0.342 62.916 63.100 0.263 0.000 0.780 76 P CB 0.306 32.107 31.700 0.169 0.000 0.898 77 M N 1.305 121.004 119.600 0.165 0.000 2.117 77 M HA -0.151 4.297 4.480 -0.054 0.000 0.262 77 M C 1.870 178.306 176.300 0.225 0.000 1.065 77 M CA 1.959 57.356 55.300 0.161 0.000 1.114 77 M CB -1.366 31.262 32.600 0.047 0.000 1.361 77 M HN 0.443 nan 8.290 nan 0.000 0.408 78 K N 0.263 120.744 120.400 0.134 0.000 2.009 78 K HA -0.227 4.060 4.320 -0.054 0.000 0.210 78 K C 2.156 178.811 176.600 0.091 0.000 1.049 78 K CA 1.743 58.092 56.287 0.103 0.000 0.929 78 K CB -0.208 32.333 32.500 0.068 0.000 0.714 78 K HN 0.336 nan 8.250 nan 0.000 0.440 79 Q N 0.224 120.066 119.800 0.069 0.000 2.061 79 Q HA -0.165 4.143 4.340 -0.054 0.000 0.204 79 Q C 2.043 178.044 176.000 0.001 0.000 0.984 79 Q CA 1.840 57.664 55.803 0.036 0.000 0.846 79 Q CB -0.092 28.666 28.738 0.033 0.000 0.902 79 Q HN 0.313 nan 8.270 nan 0.000 0.421 80 V N 0.026 119.917 119.914 -0.038 0.000 2.515 80 V HA -0.207 3.881 4.120 -0.054 0.000 0.250 80 V C 1.034 176.964 176.094 -0.273 0.000 1.058 80 V CA 2.105 64.299 62.300 -0.176 0.000 1.064 80 V CB -0.310 31.359 31.823 -0.256 0.000 0.675 80 V HN 0.480 nan 8.190 nan 0.000 0.461 81 H N -1.040 118.023 119.070 -0.011 0.000 2.553 81 H HA 0.273 4.796 4.556 -0.056 0.000 0.265 81 H C 1.147 176.468 175.328 -0.011 0.000 0.964 81 H CA -0.222 55.810 56.048 -0.026 0.000 1.156 81 H CB 0.088 29.831 29.762 -0.030 0.000 1.411 81 H HN 0.464 nan 8.280 nan 0.000 0.558 82 Q N 0.451 120.296 119.800 0.076 0.000 2.315 82 Q HA 0.079 4.387 4.340 -0.054 0.000 0.289 82 Q C 0.837 176.864 176.000 0.044 0.000 1.044 82 Q CA 0.869 56.705 55.803 0.055 0.000 0.920 82 Q CB 0.575 29.335 28.738 0.036 0.000 1.214 82 Q HN 0.718 nan 8.270 nan 0.000 0.392 83 G N 2.814 111.643 108.800 0.050 0.000 2.153 83 G HA2 -0.330 3.598 3.960 -0.054 0.000 0.252 83 G HA3 -0.330 3.598 3.960 -0.054 0.000 0.252 83 G C 0.619 175.558 174.900 0.065 0.000 0.994 83 G CA 0.526 45.654 45.100 0.047 0.000 0.698 83 G HN 0.708 nan 8.290 nan 0.000 0.521 84 R N -0.091 120.463 120.500 0.091 0.000 2.290 84 R HA 0.361 4.669 4.340 -0.054 0.000 0.197 84 R C 1.975 178.413 176.300 0.230 0.000 0.913 84 R CA 0.500 56.691 56.100 0.153 0.000 1.040 84 R CB 0.239 30.619 30.300 0.134 0.000 0.992 84 R HN 1.206 nan 8.270 nan 0.000 0.500 85 G N 2.426 111.322 108.800 0.160 0.000 2.249 85 G HA2 -0.280 3.648 3.960 -0.054 0.000 0.273 85 G HA3 -0.280 3.648 3.960 -0.054 0.000 0.273 85 G C 0.172 175.216 174.900 0.240 0.000 1.036 85 G CA 0.057 45.266 45.100 0.181 0.000 0.824 85 G HN 0.261 nan 8.290 nan 0.000 0.504 86 I N 1.716 122.367 120.570 0.135 0.000 2.668 86 I HA 0.257 4.394 4.170 -0.054 0.000 0.285 86 I C 1.458 177.702 176.117 0.212 0.000 1.168 86 I CA 0.757 62.111 61.300 0.089 0.000 1.424 86 I CB 0.529 38.444 38.000 -0.142 0.000 1.377 86 I HN 0.355 nan 8.210 nan 0.000 0.560 87 T N 3.128 117.912 114.554 0.385 0.000 2.936 87 T HA 0.304 4.621 4.350 -0.054 0.000 0.282 87 T C 1.106 175.882 174.700 0.126 0.000 1.003 87 T CA -0.974 61.228 62.100 0.170 0.000 1.005 87 T CB 1.510 70.418 68.868 0.068 0.000 1.097 87 T HN 0.398 nan 8.240 nan 0.000 0.532 88 M N 0.353 119.995 119.600 0.070 0.000 2.202 88 M HA -0.086 4.362 4.480 -0.054 0.000 0.262 88 M C 2.045 178.412 176.300 0.113 0.000 1.063 88 M CA 1.789 57.135 55.300 0.076 0.000 1.097 88 M CB -1.728 30.887 32.600 0.024 0.000 1.382 88 M HN 1.016 nan 8.290 nan 0.000 0.413 89 H N 0.052 119.097 119.070 -0.041 0.000 2.319 89 H HA -0.174 4.350 4.556 -0.053 0.000 0.299 89 H C 1.963 177.264 175.328 -0.045 0.000 1.092 89 H CA 2.316 58.310 56.048 -0.090 0.000 1.302 89 H CB -0.102 29.538 29.762 -0.204 0.000 1.373 89 H HN 0.393 nan 8.280 nan 0.000 0.497 90 H N -1.109 117.976 119.070 0.026 0.000 2.353 90 H HA -0.138 4.385 4.556 -0.054 0.000 0.300 90 H C 2.225 177.535 175.328 -0.030 0.000 1.090 90 H CA 1.400 57.428 56.048 -0.034 0.000 1.327 90 H CB -0.943 28.819 29.762 -0.000 0.000 1.383 90 H HN 0.433 nan 8.280 nan 0.000 0.508 91 F N 1.873 121.835 119.950 0.019 0.000 2.134 91 F HA -0.219 4.274 4.527 -0.057 0.000 0.299 91 F C 2.538 178.317 175.800 -0.034 0.000 1.097 91 F CA 1.271 59.260 58.000 -0.019 0.000 1.264 91 F CB -0.120 38.857 39.000 -0.039 0.000 1.001 91 F HN -0.045 nan 8.300 nan 0.000 0.479 92 S N 1.004 116.782 115.700 0.130 0.000 2.370 92 S HA -0.197 4.241 4.470 -0.054 0.000 0.226 92 S C 2.112 176.625 174.600 -0.145 0.000 1.033 92 S CA 1.599 59.801 58.200 0.004 0.000 1.011 92 S CB -0.619 62.590 63.200 0.014 0.000 0.852 92 S HN 0.378 nan 8.310 nan 0.000 0.457 93 L N 0.912 122.020 121.223 -0.192 0.000 2.046 93 L HA -0.097 4.211 4.340 -0.054 0.000 0.208 93 L C 2.382 179.135 176.870 -0.196 0.000 1.077 93 L CA 0.985 55.681 54.840 -0.240 0.000 0.747 93 L CB -0.811 41.150 42.059 -0.163 0.000 0.896 93 L HN 0.214 nan 8.230 nan 0.000 0.432 94 V N 0.209 120.085 119.914 -0.063 0.000 2.295 94 V HA -0.294 3.793 4.120 -0.054 0.000 0.246 94 V C 2.789 178.872 176.094 -0.018 0.000 1.049 94 V CA 1.854 64.191 62.300 0.062 0.000 1.024 94 V CB -0.867 30.954 31.823 -0.003 0.000 0.648 94 V HN 0.484 nan 8.190 nan 0.000 0.447 95 A N 0.457 123.113 122.820 -0.275 0.000 1.908 95 A HA -0.125 4.163 4.320 -0.054 0.000 0.218 95 A C 2.423 179.901 177.584 -0.177 0.000 1.181 95 A CA 2.034 53.905 52.037 -0.276 0.000 0.627 95 A CB -1.271 17.559 19.000 -0.283 0.000 0.818 95 A HN 0.540 nan 8.150 nan 0.000 0.445 96 G N -1.206 107.482 108.800 -0.187 0.000 2.446 96 G HA2 -0.278 3.649 3.960 -0.054 0.000 0.217 96 G HA3 -0.278 3.649 3.960 -0.054 0.000 0.217 96 G C 1.486 176.292 174.900 -0.157 0.000 1.168 96 G CA 1.148 46.127 45.100 -0.201 0.000 0.771 96 G HN 0.664 nan 8.290 nan 0.000 0.551 97 H N -0.312 118.768 119.070 0.017 0.000 2.387 97 H HA -0.014 4.509 4.556 -0.055 0.000 0.299 97 H C 2.499 177.906 175.328 0.131 0.000 1.090 97 H CA 1.279 57.379 56.048 0.086 0.000 1.332 97 H CB -0.412 29.404 29.762 0.090 0.000 1.386 97 H HN 0.333 nan 8.280 nan 0.000 0.516 98 L N 0.947 122.233 121.223 0.106 0.000 2.056 98 L HA -0.012 4.295 4.340 -0.054 0.000 0.207 98 L C 2.549 179.296 176.870 -0.205 0.000 1.078 98 L CA 1.729 56.393 54.840 -0.293 0.000 0.749 98 L CB -0.824 40.783 42.059 -0.753 0.000 0.901 98 L HN 0.148 nan 8.230 nan 0.000 0.433 99 A N -0.425 122.301 122.820 -0.156 0.000 1.892 99 A HA -0.258 4.030 4.320 -0.054 0.000 0.218 99 A C 1.988 179.531 177.584 -0.068 0.000 1.188 99 A CA 2.109 54.075 52.037 -0.119 0.000 0.631 99 A CB -0.963 17.976 19.000 -0.102 0.000 0.822 99 A HN 0.578 nan 8.150 nan 0.000 0.447 100 D N -0.005 120.380 120.400 -0.024 0.000 2.144 100 D HA -0.033 4.575 4.640 -0.054 0.000 0.199 100 D C 2.200 178.506 176.300 0.011 0.000 0.984 100 D CA 1.467 55.472 54.000 0.008 0.000 0.834 100 D CB -0.482 40.350 40.800 0.053 0.000 0.955 100 D HN 0.456 nan 8.370 nan 0.000 0.465 101 A N 0.757 123.590 122.820 0.023 0.000 1.898 101 A HA -0.094 4.194 4.320 -0.054 0.000 0.216 101 A C 2.396 179.961 177.584 -0.031 0.000 1.181 101 A CA 0.787 52.835 52.037 0.018 0.000 0.620 101 A CB -0.759 18.279 19.000 0.063 0.000 0.819 101 A HN 0.174 nan 8.150 nan 0.000 0.442 102 L N -0.700 120.477 121.223 -0.078 0.000 2.046 102 L HA -0.179 4.129 4.340 -0.054 0.000 0.208 102 L C 2.826 179.659 176.870 -0.062 0.000 1.077 102 L CA 1.802 56.587 54.840 -0.092 0.000 0.747 102 L CB -0.944 41.034 42.059 -0.135 0.000 0.896 102 L HN 0.343 nan 8.230 nan 0.000 0.432 103 T N -0.071 114.453 114.554 -0.050 0.000 2.652 103 T HA -0.215 4.102 4.350 -0.054 0.000 0.267 103 T C 1.990 176.675 174.700 -0.026 0.000 1.039 103 T CA 1.463 63.541 62.100 -0.036 0.000 1.153 103 T CB -0.350 68.500 68.868 -0.029 0.000 0.863 103 T HN 0.454 nan 8.240 nan 0.000 0.428 104 A N 1.199 124.009 122.820 -0.016 0.000 2.024 104 A HA 0.136 4.423 4.320 -0.054 0.000 0.220 104 A C 2.359 179.934 177.584 -0.014 0.000 1.164 104 A CA 1.706 53.737 52.037 -0.009 0.000 0.643 104 A CB -0.751 18.251 19.000 0.002 0.000 0.806 104 A HN 0.527 nan 8.150 nan 0.000 0.451 105 A N -2.022 120.785 122.820 -0.022 0.000 2.251 105 A HA 0.426 4.714 4.320 -0.054 0.000 0.209 105 A C 1.763 179.327 177.584 -0.033 0.000 1.187 105 A CA 1.112 53.134 52.037 -0.026 0.000 0.823 105 A CB -0.836 18.145 19.000 -0.033 0.000 0.846 105 A HN 1.858 nan 8.150 nan 0.000 0.486 106 G N -1.206 107.575 108.800 -0.032 0.000 2.143 106 G HA2 -0.213 3.714 3.960 -0.054 0.000 0.249 106 G HA3 -0.213 3.714 3.960 -0.054 0.000 0.249 106 G C 0.215 175.091 174.900 -0.040 0.000 0.981 106 G CA 0.123 45.203 45.100 -0.032 0.000 0.665 106 G HN 0.786 nan 8.290 nan 0.000 0.528 107 V N 2.140 122.025 119.914 -0.049 0.000 2.529 107 V HA 0.281 4.369 4.120 -0.054 0.000 0.292 107 V C -1.051 175.014 176.094 -0.049 0.000 1.028 107 V CA -0.736 61.531 62.300 -0.056 0.000 1.074 107 V CB 0.786 32.566 31.823 -0.072 0.000 0.958 107 V HN 0.203 nan 8.190 nan 0.000 0.481 108 P HA 0.117 nan 4.420 nan 0.000 0.266 108 P C 0.925 178.201 177.300 -0.040 0.000 1.195 108 P CA 0.154 63.232 63.100 -0.037 0.000 0.768 108 P CB 0.557 32.237 31.700 -0.033 0.000 0.838 109 S N 1.774 117.453 115.700 -0.035 0.000 2.372 109 S HA -0.244 4.194 4.470 -0.054 0.000 0.227 109 S C 1.510 176.087 174.600 -0.037 0.000 1.044 109 S CA 1.835 60.013 58.200 -0.036 0.000 1.050 109 S CB -0.626 62.557 63.200 -0.029 0.000 0.901 109 S HN 0.590 nan 8.310 nan 0.000 0.447 110 E N 0.628 120.808 120.200 -0.032 0.000 2.118 110 E HA -0.092 4.225 4.350 -0.054 0.000 0.195 110 E C 2.225 178.805 176.600 -0.035 0.000 0.992 110 E CA 1.602 57.984 56.400 -0.029 0.000 0.804 110 E CB -0.620 29.066 29.700 -0.024 0.000 0.741 110 E HN 0.452 nan 8.360 nan 0.000 0.458 111 T N 0.383 114.913 114.554 -0.040 0.000 2.942 111 T HA 0.042 4.360 4.350 -0.054 0.000 0.265 111 T C 1.902 176.565 174.700 -0.063 0.000 1.062 111 T CA 0.602 62.673 62.100 -0.047 0.000 1.139 111 T CB -0.137 68.702 68.868 -0.048 0.000 0.883 111 T HN 0.082 nan 8.240 nan 0.000 0.468 112 I N 1.458 121.987 120.570 -0.068 0.000 2.226 112 I HA -0.174 3.964 4.170 -0.054 0.000 0.245 112 I C 2.705 178.775 176.117 -0.077 0.000 1.100 112 I CA 1.071 62.319 61.300 -0.087 0.000 1.374 112 I CB -0.806 37.144 38.000 -0.084 0.000 1.057 112 I HN 0.212 nan 8.210 nan 0.000 0.413 113 T N 0.008 114.529 114.554 -0.056 0.000 2.684 113 T HA -0.272 4.046 4.350 -0.054 0.000 0.267 113 T C 1.812 176.488 174.700 -0.039 0.000 1.036 113 T CA 1.808 63.882 62.100 -0.043 0.000 1.148 113 T CB -0.303 68.546 68.868 -0.032 0.000 0.863 113 T HN 0.435 nan 8.240 nan 0.000 0.436 114 E N 0.424 120.600 120.200 -0.039 0.000 2.058 114 E HA -0.133 4.185 4.350 -0.054 0.000 0.194 114 E C 2.167 178.743 176.600 -0.041 0.000 0.997 114 E CA 1.122 57.502 56.400 -0.033 0.000 0.801 114 E CB -0.250 29.433 29.700 -0.029 0.000 0.746 114 E HN 0.496 nan 8.360 nan 0.000 0.450 115 I N 0.769 121.299 120.570 -0.067 0.000 2.179 115 I HA -0.308 3.830 4.170 -0.054 0.000 0.242 115 I C 2.385 178.450 176.117 -0.086 0.000 1.088 115 I CA 0.956 62.198 61.300 -0.096 0.000 1.357 115 I CB -0.204 37.699 38.000 -0.161 0.000 1.051 115 I HN 0.202 nan 8.210 nan 0.000 0.409 116 L N 0.334 121.507 121.223 -0.082 0.000 2.131 116 L HA -0.151 4.157 4.340 -0.054 0.000 0.210 116 L C 2.630 179.499 176.870 -0.002 0.000 1.092 116 L CA 1.404 56.213 54.840 -0.052 0.000 0.759 116 L CB -1.101 40.927 42.059 -0.052 0.000 0.903 116 L HN 0.342 nan 8.230 nan 0.000 0.435 117 G N -0.534 108.262 108.800 -0.007 0.000 2.432 117 G HA2 -0.170 3.758 3.960 -0.054 0.000 0.219 117 G HA3 -0.170 3.758 3.960 -0.054 0.000 0.219 117 G C 1.556 176.470 174.900 0.024 0.000 1.135 117 G CA 0.888 45.993 45.100 0.009 0.000 0.767 117 G HN 0.218 nan 8.290 nan 0.000 0.550 118 V N 1.102 121.028 119.914 0.020 0.000 2.407 118 V HA -0.055 4.033 4.120 -0.054 0.000 0.245 118 V C 2.695 178.847 176.094 0.096 0.000 1.041 118 V CA 0.853 63.179 62.300 0.043 0.000 1.040 118 V CB -0.232 31.606 31.823 0.025 0.000 0.671 118 V HN 0.212 nan 8.190 nan 0.000 0.455 119 I N 0.880 121.510 120.570 0.100 0.000 2.286 119 I HA -0.117 4.021 4.170 -0.054 0.000 0.245 119 I C 2.716 179.002 176.117 0.282 0.000 1.104 119 I CA 1.559 62.971 61.300 0.188 0.000 1.397 119 I CB -1.757 36.288 38.000 0.074 0.000 1.072 119 I HN 0.250 nan 8.210 nan 0.000 0.417 120 A N 1.766 124.708 122.820 0.203 0.000 1.873 120 A HA -0.165 4.123 4.320 -0.054 0.000 0.218 120 A C 0.130 177.758 177.584 0.073 0.000 1.193 120 A CA 2.020 54.186 52.037 0.214 0.000 0.629 120 A CB -2.223 16.845 19.000 0.112 0.000 0.826 120 A HN 0.311 nan 8.150 nan 0.000 0.447 121 P HA -0.088 nan 4.420 nan 0.000 0.223 121 P C 1.044 178.324 177.300 -0.033 0.000 1.144 121 P CA 0.715 63.811 63.100 -0.007 0.000 0.783 121 P CB -0.167 31.546 31.700 0.022 0.000 0.771 122 L N -1.473 119.772 121.223 0.036 0.000 2.465 122 L HA -0.033 4.275 4.340 -0.054 0.000 0.224 122 L C 2.327 179.064 176.870 -0.222 0.000 1.145 122 L CA 0.661 55.520 54.840 0.033 0.000 0.834 122 L CB -0.940 41.248 42.059 0.216 0.000 0.944 122 L HN -0.040 nan 8.230 nan 0.000 0.451 123 A N 0.395 122.811 122.820 -0.674 0.000 2.024 123 A HA -0.177 4.110 4.320 -0.054 0.000 0.220 123 A C 2.384 179.666 177.584 -0.505 0.000 1.164 123 A CA 1.863 53.175 52.037 -1.210 0.000 0.643 123 A CB -0.816 17.344 19.000 -1.400 0.000 0.806 123 A HN 0.341 nan 8.150 nan 0.000 0.451 124 V N -1.900 117.841 119.914 -0.289 0.000 2.343 124 V HA -0.228 3.860 4.120 -0.054 0.000 0.247 124 V C 1.738 177.767 176.094 -0.108 0.000 1.051 124 V CA 2.484 64.690 62.300 -0.156 0.000 1.036 124 V CB -0.810 30.958 31.823 -0.091 0.000 0.654 124 V HN 0.408 nan 8.190 nan 0.000 0.451 125 D N 0.453 120.799 120.400 -0.089 0.000 2.162 125 D HA 0.000 4.608 4.640 -0.054 0.000 0.205 125 D C 2.292 178.570 176.300 -0.037 0.000 0.964 125 D CA 1.516 55.499 54.000 -0.028 0.000 0.847 125 D CB -0.108 40.704 40.800 0.019 0.000 0.988 125 D HN 0.443 nan 8.370 nan 0.000 0.480 126 V N 1.010 120.851 119.914 -0.122 0.000 2.453 126 V HA -0.085 4.003 4.120 -0.054 0.000 0.247 126 V C 1.365 177.403 176.094 -0.092 0.000 1.048 126 V CA 1.467 63.651 62.300 -0.192 0.000 1.049 126 V CB -0.549 31.120 31.823 -0.257 0.000 0.672 126 V HN 0.298 nan 8.190 nan 0.000 0.457 127 T N -1.027 113.462 114.554 -0.108 0.000 2.922 127 T HA 0.536 4.854 4.350 -0.054 0.000 0.285 127 T C 0.147 174.840 174.700 -0.011 0.000 1.005 127 T CA 0.200 62.270 62.100 -0.050 0.000 1.061 127 T CB 1.706 70.526 68.868 -0.080 0.000 1.007 127 T HN 1.053 nan 8.240 nan 0.000 0.502 128 S N 0.000 115.717 115.700 0.029 0.000 2.498 128 S HA 0.000 4.438 4.470 -0.054 0.000 0.327 128 S CA 0.000 58.225 58.200 0.042 0.000 1.107 128 S CB 0.000 63.214 63.200 0.023 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517