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 1pdn_1_C DATA FIRST_RESID 2 DATA SEQUENCE QGRVNQLGGV FINGRPLPNN IRLKIVEMAA DGIRPCVISR QLRVSHGCVS DATA SEQUENCE KILNRYQETG SIRPGVIGGS KPRIATPEIE NRIEEYKRSS PGMFSWEIRE DATA SEQUENCE KLIREGVCDR STAPSVSAIS RLV 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.915 176.000 -0.141 0.000 1.003 2 Q CA 0.000 55.752 55.803 -0.085 0.000 1.022 2 Q CB 0.000 28.693 28.738 -0.075 0.000 1.108 3 G N 3.099 111.815 108.800 -0.140 0.000 2.378 3 G HA2 0.582 4.504 3.960 -0.064 0.000 0.255 3 G HA3 0.582 4.504 3.960 -0.064 0.000 0.255 3 G C -0.568 174.173 174.900 -0.265 0.000 1.270 3 G CA -0.158 44.822 45.100 -0.200 0.000 0.876 3 G HN 0.513 nan 8.290 nan 0.000 0.521 4 R N 0.392 120.603 120.500 -0.482 0.000 2.888 4 R HA 0.635 4.936 4.340 -0.064 0.000 0.264 4 R C -1.164 174.904 176.300 -0.387 0.000 1.045 4 R CA -0.894 54.911 56.100 -0.491 0.000 0.962 4 R CB 2.450 32.345 30.300 -0.674 0.000 1.210 4 R HN 0.349 nan 8.270 nan 0.000 0.479 5 V N 2.259 122.130 119.914 -0.071 0.000 2.495 5 V HA 0.258 4.340 4.120 -0.064 0.000 0.298 5 V C -0.477 175.826 176.094 0.348 0.000 1.031 5 V CA -0.986 61.404 62.300 0.151 0.000 0.871 5 V CB 1.435 33.300 31.823 0.071 0.000 0.988 5 V HN 0.871 nan 8.190 nan 0.000 0.432 6 N N 3.395 122.334 118.700 0.398 0.000 2.413 6 N HA 0.192 4.894 4.740 -0.064 0.000 0.266 6 N C 0.700 176.264 175.510 0.089 0.000 1.238 6 N CA -0.548 52.617 53.050 0.192 0.000 0.972 6 N CB 0.443 38.894 38.487 -0.060 0.000 1.210 6 N HN 0.567 nan 8.380 nan 0.000 0.547 7 Q N -0.838 118.982 119.800 0.034 0.000 2.152 7 Q HA -0.059 4.243 4.340 -0.064 0.000 0.206 7 Q C 1.167 177.182 176.000 0.025 0.000 0.985 7 Q CA 1.304 57.122 55.803 0.026 0.000 0.863 7 Q CB -0.365 28.378 28.738 0.010 0.000 0.904 7 Q HN 0.576 nan 8.270 nan 0.000 0.422 8 L N -0.961 120.273 121.223 0.019 0.000 2.599 8 L HA 0.150 4.451 4.340 -0.064 0.000 0.230 8 L C 1.042 177.930 176.870 0.030 0.000 1.141 8 L CA 0.463 55.315 54.840 0.020 0.000 0.877 8 L CB -0.288 41.779 42.059 0.013 0.000 1.009 8 L HN 0.401 nan 8.230 nan 0.000 0.447 9 G N 0.510 109.337 108.800 0.045 0.000 2.132 9 G HA2 -0.191 3.731 3.960 -0.064 0.000 0.228 9 G HA3 -0.191 3.731 3.960 -0.064 0.000 0.228 9 G C 0.367 175.304 174.900 0.061 0.000 1.000 9 G CA -0.137 44.992 45.100 0.050 0.000 0.693 9 G HN 0.533 nan 8.290 nan 0.000 0.515 10 G N -0.840 108.009 108.800 0.082 0.000 2.348 10 G HA2 0.687 4.609 3.960 -0.064 0.000 0.312 10 G HA3 0.687 4.609 3.960 -0.064 0.000 0.312 10 G C 0.076 175.088 174.900 0.188 0.000 1.126 10 G CA -0.164 44.995 45.100 0.098 0.000 0.865 10 G HN 0.871 nan 8.290 nan 0.000 0.474 11 V N 2.085 122.088 119.914 0.147 0.000 2.649 11 V HA 0.677 4.759 4.120 -0.064 0.000 0.292 11 V C -0.043 176.197 176.094 0.245 0.000 1.055 11 V CA -0.005 62.379 62.300 0.140 0.000 1.023 11 V CB 0.200 32.050 31.823 0.045 0.000 0.992 11 V HN 0.726 nan 8.190 nan 0.000 0.480 12 F N 2.822 122.768 119.950 -0.006 0.000 2.719 12 F HA 0.744 5.261 4.527 -0.018 0.000 0.309 12 F C -1.353 174.443 175.800 -0.007 0.000 1.138 12 F CA -1.505 56.490 58.000 -0.008 0.000 0.943 12 F CB 1.288 40.282 39.000 -0.010 0.000 1.304 12 F HN 0.249 nan 8.300 nan 0.000 0.445 13 I N 2.893 123.462 120.570 -0.001 0.000 2.355 13 I HA 0.260 4.392 4.170 -0.064 0.000 0.288 13 I C -0.364 175.797 176.117 0.074 0.000 0.999 13 I CA -0.790 60.452 61.300 -0.096 0.000 1.163 13 I CB 1.288 39.270 38.000 -0.030 0.000 1.316 13 I HN 0.585 nan 8.210 nan 0.000 0.454 14 N N 4.523 123.233 118.700 0.018 0.000 2.447 14 N HA 0.184 4.886 4.740 -0.064 0.000 0.263 14 N C 0.901 176.467 175.510 0.093 0.000 1.226 14 N CA 1.623 54.780 53.050 0.179 0.000 0.906 14 N CB 0.967 39.543 38.487 0.148 0.000 1.060 14 N HN 0.904 nan 8.380 nan 0.000 0.468 15 G N 2.977 111.836 108.800 0.099 0.000 2.308 15 G HA2 -0.219 3.703 3.960 -0.064 0.000 0.221 15 G HA3 -0.219 3.703 3.960 -0.064 0.000 0.221 15 G C 0.167 175.096 174.900 0.048 0.000 1.032 15 G CA -0.219 44.914 45.100 0.056 0.000 0.623 15 G HN 0.607 nan 8.290 nan 0.000 0.506 16 R N 1.198 121.732 120.500 0.057 0.000 2.573 16 R HA 0.628 4.930 4.340 -0.064 0.000 0.272 16 R C -2.351 173.982 176.300 0.055 0.000 1.009 16 R CA -1.779 54.348 56.100 0.045 0.000 1.059 16 R CB -0.046 30.274 30.300 0.034 0.000 1.112 16 R HN 0.204 nan 8.270 nan 0.000 0.517 17 P HA 0.221 nan 4.420 nan 0.000 0.274 17 P C -0.145 177.180 177.300 0.042 0.000 1.246 17 P CA -0.509 62.611 63.100 0.034 0.000 0.795 17 P CB 0.529 32.243 31.700 0.023 0.000 1.006 18 L N 2.761 124.005 121.223 0.035 0.000 2.456 18 L HA 0.155 4.457 4.340 -0.064 0.000 0.272 18 L C -1.843 175.043 176.870 0.026 0.000 1.189 18 L CA -1.522 53.341 54.840 0.038 0.000 0.846 18 L CB -0.090 41.982 42.059 0.021 0.000 1.111 18 L HN 0.276 nan 8.230 nan 0.000 0.475 19 P HA -0.022 nan 4.420 nan 0.000 0.269 19 P C 0.323 177.628 177.300 0.008 0.000 1.217 19 P CA -0.164 62.946 63.100 0.017 0.000 0.783 19 P CB 0.456 32.166 31.700 0.017 0.000 0.898 20 N N 2.130 120.833 118.700 0.005 0.000 2.166 20 N HA -0.188 4.514 4.740 -0.064 0.000 0.186 20 N C 1.294 176.800 175.510 -0.008 0.000 1.019 20 N CA 1.256 54.305 53.050 -0.002 0.000 0.856 20 N CB -0.216 38.271 38.487 0.000 0.000 0.993 20 N HN 0.466 nan 8.380 nan 0.000 0.426 21 N N 1.590 120.287 118.700 -0.005 0.000 2.149 21 N HA -0.184 4.518 4.740 -0.064 0.000 0.188 21 N C 1.934 177.437 175.510 -0.012 0.000 1.019 21 N CA 1.128 54.173 53.050 -0.008 0.000 0.857 21 N CB -0.832 37.653 38.487 -0.003 0.000 0.997 21 N HN 0.388 nan 8.380 nan 0.000 0.426 22 I N 0.815 121.381 120.570 -0.007 0.000 2.286 22 I HA -0.128 4.004 4.170 -0.064 0.000 0.245 22 I C 2.722 178.826 176.117 -0.022 0.000 1.104 22 I CA 0.745 62.039 61.300 -0.009 0.000 1.397 22 I CB -0.198 37.804 38.000 0.003 0.000 1.072 22 I HN 0.046 nan 8.210 nan 0.000 0.417 23 R N 0.478 120.964 120.500 -0.024 0.000 2.083 23 R HA -0.207 4.095 4.340 -0.064 0.000 0.237 23 R C 2.315 178.573 176.300 -0.071 0.000 1.137 23 R CA 1.384 57.460 56.100 -0.040 0.000 0.951 23 R CB -0.684 29.599 30.300 -0.028 0.000 0.851 23 R HN 0.221 nan 8.270 nan 0.000 0.434 24 L N 1.498 122.684 121.223 -0.061 0.000 2.046 24 L HA -0.160 4.142 4.340 -0.064 0.000 0.208 24 L C 2.060 178.881 176.870 -0.080 0.000 1.077 24 L CA 1.853 56.647 54.840 -0.078 0.000 0.747 24 L CB -0.251 41.779 42.059 -0.048 0.000 0.896 24 L HN -0.053 nan 8.230 nan 0.000 0.432 25 K N -0.226 120.141 120.400 -0.055 0.000 2.097 25 K HA -0.027 4.255 4.320 -0.064 0.000 0.205 25 K C 2.123 178.691 176.600 -0.054 0.000 1.050 25 K CA 1.474 57.734 56.287 -0.046 0.000 0.938 25 K CB -0.344 32.140 32.500 -0.028 0.000 0.718 25 K HN 0.421 nan 8.250 nan 0.000 0.442 26 I N 0.531 121.065 120.570 -0.060 0.000 2.179 26 I HA -0.270 3.862 4.170 -0.064 0.000 0.242 26 I C 2.172 178.237 176.117 -0.087 0.000 1.088 26 I CA 0.990 62.255 61.300 -0.059 0.000 1.357 26 I CB -0.296 37.672 38.000 -0.053 0.000 1.051 26 I HN -0.153 nan 8.210 nan 0.000 0.409 27 V N 0.569 120.393 119.914 -0.151 0.000 2.427 27 V HA -0.221 3.861 4.120 -0.064 0.000 0.248 27 V C 2.322 178.323 176.094 -0.155 0.000 1.051 27 V CA 1.647 63.804 62.300 -0.238 0.000 1.048 27 V CB -0.645 30.874 31.823 -0.506 0.000 0.666 27 V HN 0.416 nan 8.190 nan 0.000 0.456 28 E N -0.164 119.969 120.200 -0.112 0.000 2.051 28 E HA -0.230 4.082 4.350 -0.064 0.000 0.192 28 E C 2.262 178.838 176.600 -0.040 0.000 0.991 28 E CA 1.558 57.920 56.400 -0.064 0.000 0.799 28 E CB -0.214 29.457 29.700 -0.048 0.000 0.748 28 E HN 0.537 nan 8.360 nan 0.000 0.449 29 M N 0.284 119.861 119.600 -0.039 0.000 2.117 29 M HA -0.140 4.302 4.480 -0.064 0.000 0.262 29 M C 2.511 178.801 176.300 -0.017 0.000 1.065 29 M CA 1.364 56.650 55.300 -0.023 0.000 1.114 29 M CB -0.231 32.356 32.600 -0.021 0.000 1.361 29 M HN 0.114 nan 8.290 nan 0.000 0.408 30 A N 0.472 123.278 122.820 -0.023 0.000 1.902 30 A HA -0.054 4.228 4.320 -0.064 0.000 0.217 30 A C 2.348 179.937 177.584 0.008 0.000 1.181 30 A CA 1.880 53.915 52.037 -0.005 0.000 0.623 30 A CB -0.901 18.097 19.000 -0.003 0.000 0.818 30 A HN 0.505 nan 8.150 nan 0.000 0.443 31 A N -0.476 122.345 122.820 0.003 0.000 2.067 31 A HA -0.115 4.167 4.320 -0.064 0.000 0.219 31 A C 1.484 179.076 177.584 0.013 0.000 1.158 31 A CA 1.630 53.678 52.037 0.019 0.000 0.661 31 A CB -0.374 18.636 19.000 0.018 0.000 0.801 31 A HN 0.425 nan 8.150 nan 0.000 0.452 32 D N -1.213 119.189 120.400 0.003 0.000 2.349 32 D HA 0.224 4.826 4.640 -0.064 0.000 0.224 32 D C 1.389 177.691 176.300 0.004 0.000 1.029 32 D CA 1.105 55.107 54.000 0.003 0.000 0.879 32 D CB 0.103 40.902 40.800 -0.002 0.000 0.906 32 D HN 0.578 nan 8.370 nan 0.000 0.528 33 G N 0.696 109.500 108.800 0.006 0.000 2.157 33 G HA2 -0.241 3.680 3.960 -0.064 0.000 0.248 33 G HA3 -0.241 3.680 3.960 -0.064 0.000 0.248 33 G C 0.277 175.179 174.900 0.003 0.000 0.979 33 G CA -0.355 44.749 45.100 0.006 0.000 0.650 33 G HN 0.225 nan 8.290 nan 0.000 0.529 34 I N 1.012 121.582 120.570 0.001 0.000 2.496 34 I HA 0.260 4.392 4.170 -0.064 0.000 0.285 34 I C 1.282 177.399 176.117 -0.000 0.000 1.080 34 I CA -0.594 60.706 61.300 -0.001 0.000 1.404 34 I CB 0.781 38.779 38.000 -0.003 0.000 1.403 34 I HN 0.212 nan 8.210 nan 0.000 0.539 35 R N 7.192 127.691 120.500 -0.002 0.000 2.590 35 R HA 0.109 4.410 4.340 -0.064 0.000 0.274 35 R C -1.428 174.871 176.300 -0.002 0.000 1.061 35 R CA -1.009 55.089 56.100 -0.002 0.000 1.081 35 R CB 0.751 31.047 30.300 -0.007 0.000 0.984 35 R HN 0.296 nan 8.270 nan 0.000 0.448 36 P HA -0.240 nan 4.420 nan 0.000 0.217 36 P C 1.103 178.407 177.300 0.007 0.000 1.151 36 P CA 1.331 64.436 63.100 0.008 0.000 0.849 36 P CB -0.062 31.647 31.700 0.015 0.000 0.787 37 C N -3.022 116.272 119.300 -0.010 0.000 2.422 37 C HA -0.030 4.392 4.460 -0.064 0.000 0.279 37 C C 2.499 177.486 174.990 -0.006 0.000 1.305 37 C CA 0.214 59.221 59.018 -0.019 0.000 1.757 37 C CB -1.788 25.925 27.740 -0.046 0.000 1.962 37 C HN 0.066 nan 8.230 nan 0.000 0.499 38 V N 1.637 121.548 119.914 -0.005 0.000 2.453 38 V HA -0.111 3.971 4.120 -0.064 0.000 0.247 38 V C 2.617 178.712 176.094 0.001 0.000 1.048 38 V CA 2.010 64.309 62.300 -0.003 0.000 1.049 38 V CB -0.554 31.266 31.823 -0.004 0.000 0.672 38 V HN 0.546 nan 8.190 nan 0.000 0.457 39 I N 0.141 120.712 120.570 0.002 0.000 2.286 39 I HA -0.236 3.896 4.170 -0.064 0.000 0.248 39 I C 2.717 178.838 176.117 0.007 0.000 1.115 39 I CA 1.732 63.033 61.300 0.001 0.000 1.392 39 I CB -0.485 37.515 38.000 -0.001 0.000 1.065 39 I HN 0.337 nan 8.210 nan 0.000 0.418 40 S N 1.051 116.761 115.700 0.016 0.000 2.348 40 S HA -0.183 4.249 4.470 -0.064 0.000 0.221 40 S C 2.215 176.826 174.600 0.018 0.000 1.033 40 S CA 1.453 59.668 58.200 0.026 0.000 1.010 40 S CB -0.135 63.100 63.200 0.059 0.000 0.891 40 S HN 0.346 nan 8.310 nan 0.000 0.442 41 R N 0.115 120.624 120.500 0.014 0.000 2.115 41 R HA -0.003 4.299 4.340 -0.064 0.000 0.226 41 R C 2.655 178.960 176.300 0.008 0.000 1.100 41 R CA 1.367 57.474 56.100 0.011 0.000 0.980 41 R CB -0.339 29.965 30.300 0.007 0.000 0.875 41 R HN 0.489 nan 8.270 nan 0.000 0.445 42 Q N 1.077 120.880 119.800 0.005 0.000 1.990 42 Q HA -0.047 4.255 4.340 -0.064 0.000 0.200 42 Q C 1.892 177.895 176.000 0.005 0.000 0.980 42 Q CA 1.390 57.196 55.803 0.004 0.000 0.832 42 Q CB 0.021 28.759 28.738 0.001 0.000 0.897 42 Q HN 0.269 nan 8.270 nan 0.000 0.427 43 L N -0.519 120.707 121.223 0.004 0.000 2.313 43 L HA 0.123 4.425 4.340 -0.064 0.000 0.214 43 L C 0.337 177.213 176.870 0.009 0.000 1.119 43 L CA 0.470 55.313 54.840 0.005 0.000 0.809 43 L CB -0.027 42.032 42.059 -0.000 0.000 0.933 43 L HN 0.318 nan 8.230 nan 0.000 0.449 44 R N -0.838 119.668 120.500 0.010 0.000 3.527 44 R HA -0.108 4.194 4.340 -0.064 0.000 0.288 44 R C -0.866 175.436 176.300 0.002 0.000 1.146 44 R CA -0.063 56.044 56.100 0.012 0.000 0.778 44 R CB -2.068 28.244 30.300 0.020 0.000 1.289 44 R HN 0.070 nan 8.270 nan 0.000 0.454 45 V N 1.011 120.920 119.914 -0.008 0.000 2.547 45 V HA 0.362 4.444 4.120 -0.064 0.000 0.299 45 V C 0.947 177.013 176.094 -0.046 0.000 1.040 45 V CA -0.211 62.068 62.300 -0.034 0.000 0.913 45 V CB 1.995 33.803 31.823 -0.026 0.000 0.992 45 V HN 0.394 nan 8.190 nan 0.000 0.449 46 S N 3.057 118.695 115.700 -0.104 0.000 2.560 46 S HA -0.009 4.422 4.470 -0.064 0.000 0.284 46 S C 1.297 175.836 174.600 -0.102 0.000 1.327 46 S CA 0.331 58.455 58.200 -0.127 0.000 1.055 46 S CB 0.103 63.171 63.200 -0.219 0.000 0.868 46 S HN 1.005 nan 8.310 nan 0.000 0.506 47 H N 2.128 121.171 119.070 -0.045 0.000 2.456 47 H HA -0.054 4.474 4.556 -0.046 0.000 0.296 47 H C 1.782 177.092 175.328 -0.031 0.000 1.079 47 H CA 1.334 57.362 56.048 -0.033 0.000 1.322 47 H CB -0.989 28.758 29.762 -0.025 0.000 1.388 47 H HN 0.750 nan 8.280 nan 0.000 0.538 48 G N 0.640 109.149 108.800 -0.485 0.000 2.422 48 G HA2 -0.277 3.645 3.960 -0.064 0.000 0.218 48 G HA3 -0.277 3.645 3.960 -0.064 0.000 0.218 48 G C 1.987 176.812 174.900 -0.126 0.000 1.140 48 G CA 0.729 45.656 45.100 -0.287 0.000 0.775 48 G HN 0.579 nan 8.290 nan 0.000 0.545 49 C N -0.124 119.100 119.300 -0.126 0.000 2.466 49 C HA 0.088 4.510 4.460 -0.064 0.000 0.278 49 C C 3.031 177.999 174.990 -0.035 0.000 1.288 49 C CA 0.971 59.942 59.018 -0.077 0.000 1.722 49 C CB -0.920 26.765 27.740 -0.093 0.000 2.017 49 C HN 0.236 nan 8.230 nan 0.000 0.488 50 V N 0.741 120.643 119.914 -0.019 0.000 2.332 50 V HA -0.193 3.889 4.120 -0.064 0.000 0.248 50 V C 2.822 178.927 176.094 0.019 0.000 1.055 50 V CA 2.509 64.813 62.300 0.006 0.000 1.038 50 V CB -1.069 30.770 31.823 0.027 0.000 0.651 50 V HN 0.730 nan 8.190 nan 0.000 0.450 51 S N -0.580 115.139 115.700 0.032 0.000 2.359 51 S HA -0.298 4.133 4.470 -0.064 0.000 0.224 51 S C 2.156 176.771 174.600 0.027 0.000 1.035 51 S CA 2.270 60.493 58.200 0.040 0.000 1.018 51 S CB -0.300 62.936 63.200 0.060 0.000 0.876 51 S HN 0.617 nan 8.310 nan 0.000 0.448 52 K N 0.377 120.783 120.400 0.010 0.000 2.009 52 K HA -0.060 4.222 4.320 -0.064 0.000 0.210 52 K C 2.122 178.736 176.600 0.023 0.000 1.049 52 K CA 1.914 58.207 56.287 0.010 0.000 0.929 52 K CB -0.394 32.102 32.500 -0.007 0.000 0.714 52 K HN 0.489 nan 8.250 nan 0.000 0.440 53 I N 0.978 121.558 120.570 0.017 0.000 2.361 53 I HA -0.266 3.866 4.170 -0.064 0.000 0.251 53 I C 2.127 178.278 176.117 0.056 0.000 1.133 53 I CA 0.518 61.834 61.300 0.027 0.000 1.413 53 I CB -0.132 37.868 38.000 0.001 0.000 1.073 53 I HN 0.207 nan 8.210 nan 0.000 0.424 54 L N 0.741 121.995 121.223 0.051 0.000 2.072 54 L HA -0.165 4.137 4.340 -0.064 0.000 0.205 54 L C 2.211 179.144 176.870 0.105 0.000 1.079 54 L CA 1.701 56.589 54.840 0.081 0.000 0.752 54 L CB -1.209 40.882 42.059 0.054 0.000 0.906 54 L HN 0.246 nan 8.230 nan 0.000 0.436 55 N N -0.285 118.456 118.700 0.068 0.000 2.244 55 N HA -0.181 4.521 4.740 -0.064 0.000 0.183 55 N C 2.050 177.594 175.510 0.057 0.000 1.016 55 N CA 1.163 54.245 53.050 0.053 0.000 0.866 55 N CB -0.002 38.505 38.487 0.034 0.000 0.980 55 N HN 0.181 nan 8.380 nan 0.000 0.430 56 R N -1.364 119.178 120.500 0.070 0.000 2.115 56 R HA -0.104 4.197 4.340 -0.064 0.000 0.226 56 R C 1.643 178.006 176.300 0.105 0.000 1.100 56 R CA 0.817 56.958 56.100 0.068 0.000 0.980 56 R CB -0.300 30.038 30.300 0.063 0.000 0.875 56 R HN 0.320 nan 8.270 nan 0.000 0.445 57 Y N 1.168 121.469 120.300 0.002 0.000 2.293 57 Y HA -0.162 4.350 4.550 -0.064 0.000 0.291 57 Y C 2.076 177.977 175.900 0.002 0.000 1.137 57 Y CA 1.332 59.433 58.100 0.002 0.000 1.202 57 Y CB 0.131 38.592 38.460 0.003 0.000 0.990 57 Y HN 0.029 nan 8.280 nan 0.000 0.537 58 Q N 0.310 120.107 119.800 -0.005 0.000 2.083 58 Q HA -0.135 4.167 4.340 -0.064 0.000 0.198 58 Q C 2.035 177.980 176.000 -0.092 0.000 0.969 58 Q CA 1.720 57.473 55.803 -0.083 0.000 0.838 58 Q CB -0.145 28.590 28.738 -0.006 0.000 0.900 58 Q HN 0.655 nan 8.270 nan 0.000 0.436 59 E N 0.093 120.267 120.200 -0.044 0.000 2.016 59 E HA -0.109 4.202 4.350 -0.064 0.000 0.190 59 E C 2.011 178.580 176.600 -0.053 0.000 0.985 59 E CA 1.727 58.104 56.400 -0.038 0.000 0.802 59 E CB -0.042 29.651 29.700 -0.012 0.000 0.762 59 E HN 0.431 nan 8.360 nan 0.000 0.448 60 T N -2.762 111.767 114.554 -0.042 0.000 3.054 60 T HA 0.162 4.474 4.350 -0.064 0.000 0.259 60 T C 1.575 176.228 174.700 -0.078 0.000 1.092 60 T CA 0.591 62.669 62.100 -0.038 0.000 1.121 60 T CB 0.352 69.220 68.868 0.001 0.000 0.912 60 T HN 0.340 nan 8.240 nan 0.000 0.489 61 G N 0.462 109.157 108.800 -0.176 0.000 2.160 61 G HA2 -0.196 3.726 3.960 -0.064 0.000 0.251 61 G HA3 -0.196 3.726 3.960 -0.064 0.000 0.251 61 G C 0.044 174.877 174.900 -0.111 0.000 1.008 61 G CA 0.368 45.265 45.100 -0.339 0.000 0.724 61 G HN 1.020 nan 8.290 nan 0.000 0.514 62 S N -1.167 114.593 115.700 0.101 0.000 2.548 62 S HA 0.718 5.149 4.470 -0.064 0.000 0.286 62 S C 1.343 176.117 174.600 0.290 0.000 1.098 62 S CA -0.728 57.601 58.200 0.215 0.000 0.930 62 S CB 0.907 64.164 63.200 0.095 0.000 1.070 62 S HN 0.161 nan 8.310 nan 0.000 0.480 63 I N 1.844 122.527 120.570 0.189 0.000 2.480 63 I HA 0.136 4.268 4.170 -0.064 0.000 0.251 63 I C 1.645 177.791 176.117 0.049 0.000 1.124 63 I CA 0.667 62.005 61.300 0.064 0.000 1.444 63 I CB -0.889 37.106 38.000 -0.009 0.000 1.098 63 I HN 0.614 nan 8.210 nan 0.000 0.428 64 R N 2.884 123.416 120.500 0.052 0.000 2.638 64 R HA 0.034 4.336 4.340 -0.064 0.000 0.268 64 R C -1.979 174.342 176.300 0.035 0.000 1.006 64 R CA -0.819 55.303 56.100 0.036 0.000 1.088 64 R CB 0.189 30.510 30.300 0.034 0.000 0.950 64 R HN 0.105 nan 8.270 nan 0.000 0.419 65 P HA 0.102 nan 4.420 nan 0.000 0.276 65 P C -0.188 177.124 177.300 0.021 0.000 1.261 65 P CA -0.448 62.666 63.100 0.023 0.000 0.800 65 P CB 0.428 32.139 31.700 0.018 0.000 1.066 66 G N -0.355 108.456 108.800 0.018 0.000 2.699 66 G HA2 0.230 4.152 3.960 -0.064 0.000 0.246 66 G HA3 0.230 4.152 3.960 -0.064 0.000 0.246 66 G C -0.325 174.583 174.900 0.013 0.000 1.219 66 G CA -0.514 44.595 45.100 0.015 0.000 0.866 66 G HN 0.353 nan 8.290 nan 0.000 0.572 67 V N 1.483 121.403 119.914 0.011 0.000 2.427 67 V HA 0.177 4.259 4.120 -0.064 0.000 0.268 67 V C 0.594 176.693 176.094 0.009 0.000 1.046 67 V CA 0.120 62.426 62.300 0.010 0.000 0.970 67 V CB 0.348 32.176 31.823 0.009 0.000 1.001 67 V HN 0.388 nan 8.190 nan 0.000 0.476 68 I N 4.339 124.915 120.570 0.009 0.000 2.498 68 I HA 0.709 4.841 4.170 -0.064 0.000 0.301 68 I C 0.927 177.048 176.117 0.007 0.000 0.984 68 I CA -0.104 61.201 61.300 0.009 0.000 1.204 68 I CB 1.429 39.435 38.000 0.010 0.000 1.362 68 I HN 0.833 nan 8.210 nan 0.000 0.471 69 G N 3.393 112.197 108.800 0.007 0.000 2.880 69 G HA2 0.296 4.218 3.960 -0.064 0.000 0.617 69 G HA3 0.296 4.218 3.960 -0.064 0.000 0.617 69 G C -0.050 174.853 174.900 0.005 0.000 1.493 69 G CA -0.448 44.656 45.100 0.006 0.000 0.916 69 G HN 1.633 nan 8.290 nan 0.000 0.553 70 G N -1.785 107.018 108.800 0.004 0.000 2.570 70 G HA2 0.592 4.514 3.960 -0.064 0.000 0.686 70 G HA3 0.592 4.514 3.960 -0.064 0.000 0.686 70 G C -0.091 174.811 174.900 0.004 0.000 1.257 70 G CA 0.785 45.888 45.100 0.004 0.000 0.846 70 G HN 2.844 nan 8.290 nan 0.000 0.627 71 S N -0.094 115.608 115.700 0.003 0.000 2.472 71 S HA 0.996 5.428 4.470 -0.064 0.000 0.303 71 S C 0.419 175.021 174.600 0.003 0.000 1.099 71 S CA 0.917 59.118 58.200 0.003 0.000 1.077 71 S CB 0.909 64.111 63.200 0.003 0.000 1.031 71 S HN 2.202 nan 8.310 nan 0.000 0.487 72 K N 1.521 121.923 120.400 0.003 0.000 2.484 72 K HA 0.640 4.922 4.320 -0.064 0.000 0.280 72 K C -1.120 175.482 176.600 0.003 0.000 1.013 72 K CA -0.397 55.891 56.287 0.003 0.000 1.029 72 K CB -1.430 31.071 32.500 0.002 0.000 0.902 72 K HN 1.099 nan 8.250 nan 0.000 0.481 73 P HA 0.189 nan 4.420 nan 0.000 0.262 73 P C -0.371 176.932 177.300 0.004 0.000 1.199 73 P CA 0.173 63.275 63.100 0.004 0.000 0.763 73 P CB -0.117 31.586 31.700 0.004 0.000 0.790 74 R N 3.192 123.694 120.500 0.004 0.000 2.522 74 R HA 0.403 4.705 4.340 -0.064 0.000 0.290 74 R C 1.707 178.010 176.300 0.005 0.000 1.216 74 R CA 0.176 56.279 56.100 0.004 0.000 1.250 74 R CB 0.373 30.675 30.300 0.004 0.000 1.143 74 R HN 0.557 nan 8.270 nan 0.000 0.553 75 I N 0.894 121.468 120.570 0.006 0.000 2.406 75 I HA 0.122 4.254 4.170 -0.064 0.000 0.249 75 I C 1.383 177.505 176.117 0.008 0.000 1.122 75 I CA 1.635 62.939 61.300 0.007 0.000 1.431 75 I CB -0.357 37.648 38.000 0.007 0.000 1.087 75 I HN 0.535 nan 8.210 nan 0.000 0.424 76 A N 1.460 124.285 122.820 0.007 0.000 3.175 76 A HA 0.676 4.958 4.320 -0.064 0.000 0.289 76 A C 0.753 178.341 177.584 0.006 0.000 1.429 76 A CA 0.395 52.436 52.037 0.008 0.000 1.155 76 A CB -1.620 17.385 19.000 0.008 0.000 1.169 76 A HN 1.078 nan 8.150 nan 0.000 0.574 77 T N 0.459 115.017 114.554 0.006 0.000 2.882 77 T HA 0.792 5.103 4.350 -0.064 0.000 0.287 77 T C -0.694 174.009 174.700 0.005 0.000 1.014 77 T CA -0.039 62.064 62.100 0.005 0.000 1.049 77 T CB 0.233 69.104 68.868 0.005 0.000 1.001 77 T HN 1.745 nan 8.240 nan 0.000 0.525 78 P HA 0.065 nan 4.420 nan 0.000 0.299 78 P C 0.094 177.396 177.300 0.003 0.000 1.970 78 P CA 0.558 63.660 63.100 0.004 0.000 1.766 78 P CB -0.818 30.885 31.700 0.005 0.000 0.236 79 E N -0.186 120.015 120.200 0.002 0.000 2.511 79 E HA 0.074 4.386 4.350 -0.064 0.000 0.196 79 E C 1.735 178.335 176.600 0.001 0.000 1.066 79 E CA 1.079 57.480 56.400 0.001 0.000 0.871 79 E CB -0.489 29.212 29.700 0.001 0.000 0.863 79 E HN 0.534 nan 8.360 nan 0.000 0.520 80 I N 2.036 122.607 120.570 0.002 0.000 2.208 80 I HA -0.300 3.832 4.170 -0.064 0.000 0.245 80 I C 2.998 179.115 176.117 0.001 0.000 1.097 80 I CA 1.891 63.192 61.300 0.003 0.000 1.363 80 I CB -0.805 37.198 38.000 0.005 0.000 1.051 80 I HN 0.408 nan 8.210 nan 0.000 0.413 81 E N 1.028 121.229 120.200 0.001 0.000 2.085 81 E HA -0.296 4.016 4.350 -0.064 0.000 0.194 81 E C 1.899 178.497 176.600 -0.003 0.000 0.994 81 E CA 1.854 58.254 56.400 -0.000 0.000 0.801 81 E CB -1.012 28.688 29.700 0.000 0.000 0.743 81 E HN 0.500 nan 8.360 nan 0.000 0.453 82 N N -0.395 118.304 118.700 -0.002 0.000 2.188 82 N HA -0.130 4.572 4.740 -0.064 0.000 0.184 82 N C 2.090 177.597 175.510 -0.005 0.000 1.018 82 N CA 1.402 54.450 53.050 -0.004 0.000 0.858 82 N CB -0.097 38.389 38.487 -0.003 0.000 0.989 82 N HN 0.319 nan 8.380 nan 0.000 0.426 83 R N 0.787 121.285 120.500 -0.004 0.000 2.115 83 R HA 0.168 4.470 4.340 -0.064 0.000 0.226 83 R C 2.179 178.473 176.300 -0.009 0.000 1.100 83 R CA 0.633 56.729 56.100 -0.006 0.000 0.980 83 R CB -0.285 30.013 30.300 -0.004 0.000 0.875 83 R HN 0.258 nan 8.270 nan 0.000 0.445 84 I N 0.588 121.153 120.570 -0.008 0.000 2.315 84 I HA -0.240 3.892 4.170 -0.064 0.000 0.248 84 I C 2.017 178.125 176.117 -0.015 0.000 1.117 84 I CA 1.661 62.954 61.300 -0.012 0.000 1.404 84 I CB -0.390 37.605 38.000 -0.009 0.000 1.071 84 I HN 0.307 nan 8.210 nan 0.000 0.419 85 E N 1.327 121.520 120.200 -0.012 0.000 2.152 85 E HA -0.243 4.069 4.350 -0.064 0.000 0.192 85 E C 1.923 178.515 176.600 -0.014 0.000 0.983 85 E CA 1.136 57.528 56.400 -0.013 0.000 0.818 85 E CB -0.399 29.295 29.700 -0.010 0.000 0.758 85 E HN 0.419 nan 8.360 nan 0.000 0.467 86 E N -0.484 119.709 120.200 -0.012 0.000 2.265 86 E HA -0.204 4.108 4.350 -0.064 0.000 0.196 86 E C 1.015 177.605 176.600 -0.015 0.000 0.996 86 E CA 1.078 57.470 56.400 -0.012 0.000 0.832 86 E CB -0.221 29.473 29.700 -0.010 0.000 0.756 86 E HN 0.683 nan 8.360 nan 0.000 0.491 87 Y N 1.726 122.015 120.300 -0.019 0.000 2.706 87 Y HA 0.119 4.631 4.550 -0.064 0.000 0.362 87 Y C 1.401 177.285 175.900 -0.027 0.000 1.107 87 Y CA 0.587 58.672 58.100 -0.024 0.000 1.477 87 Y CB -1.414 37.028 38.460 -0.030 0.000 1.326 87 Y HN 0.126 nan 8.280 nan 0.000 0.499 88 K N -0.346 120.041 120.400 -0.022 0.000 2.487 88 K HA 0.087 4.369 4.320 -0.064 0.000 0.192 88 K C 1.812 178.399 176.600 -0.022 0.000 1.027 88 K CA 0.840 57.114 56.287 -0.023 0.000 1.054 88 K CB -0.160 32.329 32.500 -0.018 0.000 0.824 88 K HN 0.437 nan 8.250 nan 0.000 0.510 89 R N 1.164 121.652 120.500 -0.021 0.000 2.140 89 R HA 0.140 4.442 4.340 -0.064 0.000 0.213 89 R C 2.448 178.735 176.300 -0.021 0.000 1.059 89 R CA 1.362 57.451 56.100 -0.019 0.000 1.000 89 R CB -1.362 28.928 30.300 -0.016 0.000 0.910 89 R HN 0.551 nan 8.270 nan 0.000 0.455 90 S N 0.193 115.877 115.700 -0.027 0.000 2.425 90 S HA 0.328 4.760 4.470 -0.064 0.000 0.225 90 S C 2.422 177.001 174.600 -0.036 0.000 1.024 90 S CA 1.871 60.053 58.200 -0.030 0.000 0.951 90 S CB -0.403 62.774 63.200 -0.038 0.000 0.796 90 S HN 1.204 nan 8.310 nan 0.000 0.498 91 S N 1.025 116.702 115.700 -0.040 0.000 2.210 91 S HA -0.187 4.245 4.470 -0.064 0.000 0.532 91 S C 0.339 174.902 174.600 -0.061 0.000 0.925 91 S CA 2.479 60.650 58.200 -0.047 0.000 3.340 91 S CB -2.652 60.525 63.200 -0.038 0.000 2.327 91 S HN 1.208 nan 8.310 nan 0.000 0.565 92 P HA 0.491 nan 4.420 nan 0.000 0.271 92 P C 1.244 178.504 177.300 -0.066 0.000 1.226 92 P CA 1.405 64.466 63.100 -0.065 0.000 0.765 92 P CB -0.176 31.497 31.700 -0.045 0.000 0.835 93 G N 2.480 111.212 108.800 -0.114 0.000 2.268 93 G HA2 -0.191 3.731 3.960 -0.064 0.000 0.240 93 G HA3 -0.191 3.731 3.960 -0.064 0.000 0.240 93 G C 0.560 175.423 174.900 -0.062 0.000 1.010 93 G CA 0.486 45.530 45.100 -0.092 0.000 0.618 93 G HN 0.814 nan 8.290 nan 0.000 0.516 94 M N 2.521 122.073 119.600 -0.080 0.000 2.429 94 M HA 0.626 5.068 4.480 -0.064 0.000 0.334 94 M C 0.140 176.375 176.300 -0.108 0.000 1.560 94 M CA -0.895 54.367 55.300 -0.063 0.000 1.291 94 M CB -0.887 31.668 32.600 -0.075 0.000 1.754 94 M HN 0.098 nan 8.290 nan 0.000 0.456 95 F N 1.889 121.675 119.950 -0.274 0.000 2.535 95 F HA 0.072 4.561 4.527 -0.063 0.000 0.332 95 F C 1.871 177.499 175.800 -0.286 0.000 1.208 95 F CA 0.708 58.535 58.000 -0.289 0.000 1.330 95 F CB 0.221 38.933 39.000 -0.479 0.000 1.167 95 F HN 0.700 nan 8.300 nan 0.000 0.597 96 S N 2.721 118.454 115.700 0.055 0.000 2.356 96 S HA -0.175 4.257 4.470 -0.064 0.000 0.223 96 S C 2.090 176.736 174.600 0.076 0.000 1.032 96 S CA 1.541 59.776 58.200 0.058 0.000 1.005 96 S CB -0.532 62.739 63.200 0.118 0.000 0.867 96 S HN 0.760 nan 8.310 nan 0.000 0.449 97 W N 1.427 122.808 121.300 0.134 0.000 2.402 97 W HA -0.020 4.602 4.660 -0.063 0.000 0.286 97 W C 1.419 177.974 176.519 0.060 0.000 1.221 97 W CA 0.957 58.347 57.345 0.075 0.000 1.257 97 W CB -0.931 28.556 29.460 0.046 0.000 1.120 97 W HN 0.392 nan 8.180 nan 0.000 0.551 98 E N 1.214 120.882 120.200 -0.887 0.000 2.077 98 E HA -0.183 4.129 4.350 -0.064 0.000 0.193 98 E C 2.280 178.710 176.600 -0.284 0.000 0.989 98 E CA 1.838 57.733 56.400 -0.840 0.000 0.800 98 E CB -0.345 28.845 29.700 -0.850 0.000 0.746 98 E HN 0.304 nan 8.360 nan 0.000 0.452 99 I N 0.806 121.270 120.570 -0.177 0.000 2.163 99 I HA -0.299 3.833 4.170 -0.064 0.000 0.243 99 I C 2.756 178.859 176.117 -0.024 0.000 1.085 99 I CA 1.100 62.353 61.300 -0.078 0.000 1.347 99 I CB -0.309 37.662 38.000 -0.048 0.000 1.044 99 I HN 0.049 nan 8.210 nan 0.000 0.408 100 R N 0.861 121.372 120.500 0.017 0.000 2.105 100 R HA -0.194 4.108 4.340 -0.064 0.000 0.239 100 R C 2.183 178.520 176.300 0.061 0.000 1.135 100 R CA 1.486 57.620 56.100 0.057 0.000 0.967 100 R CB -0.009 30.355 30.300 0.106 0.000 0.861 100 R HN 0.322 nan 8.270 nan 0.000 0.442 101 E N 0.493 120.738 120.200 0.075 0.000 2.072 101 E HA -0.196 4.115 4.350 -0.064 0.000 0.190 101 E C 1.742 178.362 176.600 0.034 0.000 0.982 101 E CA 0.926 57.375 56.400 0.081 0.000 0.803 101 E CB -0.167 29.617 29.700 0.139 0.000 0.755 101 E HN 0.354 nan 8.360 nan 0.000 0.453 102 K N 0.691 121.091 120.400 -0.000 0.000 2.211 102 K HA -0.116 4.166 4.320 -0.064 0.000 0.203 102 K C 2.000 178.600 176.600 0.000 0.000 1.050 102 K CA 0.450 56.732 56.287 -0.009 0.000 0.945 102 K CB 0.033 32.514 32.500 -0.032 0.000 0.732 102 K HN -0.016 nan 8.250 nan 0.000 0.451 103 L N 1.328 122.554 121.223 0.005 0.000 2.217 103 L HA -0.047 4.255 4.340 -0.064 0.000 0.211 103 L C 1.924 178.803 176.870 0.014 0.000 1.107 103 L CA 1.225 56.070 54.840 0.008 0.000 0.783 103 L CB -0.109 41.958 42.059 0.012 0.000 0.919 103 L HN 0.197 nan 8.230 nan 0.000 0.442 104 I N -0.633 119.950 120.570 0.021 0.000 2.235 104 I HA -0.215 3.917 4.170 -0.064 0.000 0.241 104 I C 2.431 178.559 176.117 0.018 0.000 1.085 104 I CA 0.958 62.271 61.300 0.022 0.000 1.378 104 I CB -0.339 37.679 38.000 0.031 0.000 1.076 104 I HN 0.254 nan 8.210 nan 0.000 0.415 105 R N 1.156 121.668 120.500 0.019 0.000 2.280 105 R HA -0.059 4.243 4.340 -0.064 0.000 0.207 105 R C 1.419 177.725 176.300 0.010 0.000 1.043 105 R CA 1.007 57.116 56.100 0.015 0.000 1.006 105 R CB -0.389 29.921 30.300 0.017 0.000 0.885 105 R HN 0.432 nan 8.270 nan 0.000 0.467 106 E N 0.162 120.366 120.200 0.008 0.000 2.230 106 E HA 0.026 4.338 4.350 -0.064 0.000 0.192 106 E C 0.866 177.469 176.600 0.005 0.000 0.987 106 E CA 0.767 57.170 56.400 0.004 0.000 0.841 106 E CB 0.394 30.095 29.700 0.001 0.000 0.783 106 E HN 0.692 nan 8.360 nan 0.000 0.481 107 G N 0.632 109.436 108.800 0.007 0.000 2.278 107 G HA2 -0.312 3.610 3.960 -0.064 0.000 0.210 107 G HA3 -0.312 3.610 3.960 -0.064 0.000 0.210 107 G C 1.084 175.988 174.900 0.006 0.000 1.000 107 G CA 0.319 45.423 45.100 0.007 0.000 0.635 107 G HN 0.290 nan 8.290 nan 0.000 0.495 108 V N 0.113 120.031 119.914 0.006 0.000 2.490 108 V HA 0.182 4.264 4.120 -0.064 0.000 0.250 108 V C 1.360 177.459 176.094 0.007 0.000 1.061 108 V CA 2.175 64.478 62.300 0.005 0.000 1.064 108 V CB -0.203 31.622 31.823 0.004 0.000 0.670 108 V HN 1.090 nan 8.190 nan 0.000 0.461 109 C N 0.074 119.379 119.300 0.010 0.000 2.802 109 C HA 0.552 4.974 4.460 -0.064 0.000 0.307 109 C C -0.260 174.739 174.990 0.014 0.000 1.222 109 C CA -1.063 57.962 59.018 0.012 0.000 1.580 109 C CB 1.324 29.073 27.740 0.015 0.000 2.119 109 C HN 0.699 nan 8.230 nan 0.000 0.479 110 D N 1.345 121.754 120.400 0.014 0.000 2.387 110 D HA 0.321 4.923 4.640 -0.064 0.000 0.255 110 D C 0.700 177.010 176.300 0.017 0.000 1.081 110 D CA -0.459 53.549 54.000 0.014 0.000 0.994 110 D CB 1.192 41.999 40.800 0.012 0.000 1.127 110 D HN 0.518 nan 8.370 nan 0.000 0.513 111 R N 0.282 120.792 120.500 0.017 0.000 2.092 111 R HA -0.084 4.218 4.340 -0.064 0.000 0.231 111 R C 1.993 178.303 176.300 0.018 0.000 1.119 111 R CA 0.670 56.782 56.100 0.019 0.000 0.970 111 R CB -0.815 29.495 30.300 0.017 0.000 0.864 111 R HN 0.314 nan 8.270 nan 0.000 0.440 112 S N 0.546 116.254 115.700 0.014 0.000 2.387 112 S HA -0.076 4.356 4.470 -0.064 0.000 0.226 112 S C 1.447 176.055 174.600 0.013 0.000 1.026 112 S CA 1.504 59.712 58.200 0.013 0.000 0.972 112 S CB -0.027 63.179 63.200 0.010 0.000 0.814 112 S HN 0.529 nan 8.310 nan 0.000 0.477 113 T N -0.031 114.532 114.554 0.014 0.000 3.264 113 T HA 0.702 5.014 4.350 -0.064 0.000 0.257 113 T C -0.042 174.668 174.700 0.017 0.000 0.976 113 T CA -0.078 62.031 62.100 0.014 0.000 0.908 113 T CB 0.291 69.166 68.868 0.011 0.000 1.082 113 T HN 0.319 nan 8.240 nan 0.000 0.567 114 A N 2.316 125.149 122.820 0.021 0.000 2.309 114 A HA 0.720 5.002 4.320 -0.064 0.000 0.298 114 A C -2.400 175.200 177.584 0.028 0.000 1.165 114 A CA -1.651 50.401 52.037 0.026 0.000 0.821 114 A CB 0.100 19.119 19.000 0.032 0.000 1.102 114 A HN 0.379 nan 8.150 nan 0.000 0.500 115 P HA 0.214 nan 4.420 nan 0.000 0.271 115 P C 0.154 177.477 177.300 0.039 0.000 1.218 115 P CA -0.159 62.958 63.100 0.029 0.000 0.780 115 P CB 0.820 32.535 31.700 0.025 0.000 0.901 116 S N 0.775 116.497 115.700 0.037 0.000 2.579 116 S HA 0.036 4.468 4.470 -0.064 0.000 0.275 116 S C 1.402 176.037 174.600 0.059 0.000 1.345 116 S CA -0.190 58.038 58.200 0.047 0.000 1.031 116 S CB 0.462 63.685 63.200 0.038 0.000 0.892 116 S HN 0.415 nan 8.310 nan 0.000 0.529 117 V N 0.244 120.208 119.914 0.082 0.000 2.594 117 V HA -0.093 3.989 4.120 -0.064 0.000 0.253 117 V C 2.312 178.454 176.094 0.081 0.000 1.069 117 V CA 2.199 64.562 62.300 0.106 0.000 1.082 117 V CB -1.371 30.555 31.823 0.170 0.000 0.680 117 V HN 0.959 nan 8.190 nan 0.000 0.469 118 S N 0.651 116.389 115.700 0.064 0.000 2.355 118 S HA -0.058 4.374 4.470 -0.064 0.000 0.222 118 S C 2.192 176.814 174.600 0.036 0.000 1.031 118 S CA 1.702 59.932 58.200 0.049 0.000 0.993 118 S CB -0.619 62.605 63.200 0.040 0.000 0.859 118 S HN 1.047 nan 8.310 nan 0.000 0.453 119 A N 1.433 124.273 122.820 0.033 0.000 1.933 119 A HA 0.016 4.298 4.320 -0.064 0.000 0.218 119 A C 2.088 179.685 177.584 0.023 0.000 1.175 119 A CA 1.478 53.530 52.037 0.025 0.000 0.628 119 A CB -0.759 18.255 19.000 0.023 0.000 0.814 119 A HN 0.641 nan 8.150 nan 0.000 0.444 120 I N -0.343 120.245 120.570 0.029 0.000 2.394 120 I HA -0.195 3.937 4.170 -0.064 0.000 0.251 120 I C 2.548 178.675 176.117 0.016 0.000 1.136 120 I CA 1.259 62.572 61.300 0.022 0.000 1.425 120 I CB -0.313 37.705 38.000 0.030 0.000 1.079 120 I HN 0.213 nan 8.210 nan 0.000 0.425 121 S N 0.543 116.258 115.700 0.024 0.000 2.368 121 S HA -0.204 4.227 4.470 -0.064 0.000 0.225 121 S C 2.576 177.180 174.600 0.006 0.000 1.030 121 S CA 1.749 59.958 58.200 0.015 0.000 0.999 121 S CB -0.482 62.734 63.200 0.027 0.000 0.844 121 S HN 0.582 nan 8.310 nan 0.000 0.459 122 R N 1.164 121.670 120.500 0.010 0.000 2.092 122 R HA 0.186 4.488 4.340 -0.064 0.000 0.231 122 R C 2.079 178.380 176.300 0.002 0.000 1.119 122 R CA 1.251 57.355 56.100 0.006 0.000 0.970 122 R CB -1.444 28.862 30.300 0.009 0.000 0.864 122 R HN 0.360 nan 8.270 nan 0.000 0.440 123 L N -0.015 121.209 121.223 0.003 0.000 2.240 123 L HA 0.225 4.527 4.340 -0.064 0.000 0.211 123 L C 1.499 178.366 176.870 -0.006 0.000 1.106 123 L CA 1.404 56.244 54.840 -0.000 0.000 0.793 123 L CB -0.661 41.399 42.059 0.002 0.000 0.927 123 L HN 0.484 nan 8.230 nan 0.000 0.446 124 V N 0.000 119.909 119.914 -0.008 0.000 2.409 124 V HA 0.000 4.082 4.120 -0.064 0.000 0.244 124 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 124 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556