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 2fbe_1_D DATA FIRST_RESID 1 DATA SEQUENCE GPLGSPEFQV DXTFDVDTAN NYLIISEDLR SFRSGDLSQN RKEQAERFDT DATA SEQUENCE ALCVLGTPRF TSGRHYWEVD VGTSQVWDVG VCKESVNRQG KIELSSEHGF DATA SEQUENCE LTVGCREGKV FAASTVPXTP LWVSPQLHRV GIFLDVGXRS IAFYNVSDGC DATA SEQUENCE HIYTFIEIPV CEPWRPFFAH KRGSQDDQSI LSICSVINPS 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.883 174.900 -0.028 0.000 0.946 1 G CA 0.000 45.123 45.100 0.038 0.000 0.502 2 P HA 0.145 nan 4.420 nan 0.000 0.241 2 P C 0.689 177.845 177.300 -0.239 0.000 1.191 2 P CA -0.059 62.964 63.100 -0.127 0.000 0.771 2 P CB 0.436 32.060 31.700 -0.125 0.000 0.929 3 L N 0.947 121.964 121.223 -0.344 0.000 2.534 3 L HA 0.090 4.430 4.340 -0.000 0.000 0.271 3 L C 1.531 178.241 176.870 -0.267 0.000 1.178 3 L CA 0.330 54.886 54.840 -0.473 0.000 0.907 3 L CB 0.599 42.219 42.059 -0.733 0.000 1.164 3 L HN 0.032 nan 8.230 nan 0.000 0.482 4 G N 2.369 111.033 108.800 -0.226 0.000 2.744 4 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.211 4 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.211 4 G C 0.481 175.297 174.900 -0.139 0.000 1.146 4 G CA -0.009 44.998 45.100 -0.155 0.000 0.787 4 G HN 0.569 nan 8.290 nan 0.000 0.534 5 S N 1.870 117.484 115.700 -0.143 0.000 2.426 5 S HA 0.322 4.792 4.470 -0.000 0.000 0.236 5 S C -1.523 172.918 174.600 -0.266 0.000 1.368 5 S CA -0.923 57.143 58.200 -0.224 0.000 1.154 5 S CB 2.267 65.319 63.200 -0.247 0.000 1.037 5 S HN 0.105 nan 8.310 nan 0.000 0.481 6 P HA -0.227 nan 4.420 nan 0.000 0.217 6 P C 1.432 178.649 177.300 -0.138 0.000 1.148 6 P CA 1.179 64.200 63.100 -0.131 0.000 0.828 6 P CB 0.156 31.799 31.700 -0.096 0.000 0.783 7 E N -0.200 119.819 120.200 -0.301 0.000 2.333 7 E HA -0.189 4.161 4.350 -0.000 0.000 0.200 7 E C 1.282 177.800 176.600 -0.135 0.000 1.010 7 E CA 1.113 57.347 56.400 -0.276 0.000 0.841 7 E CB -1.035 28.416 29.700 -0.415 0.000 0.757 7 E HN 0.252 nan 8.360 nan 0.000 0.508 8 F N 1.180 121.176 119.950 0.077 0.000 2.664 8 F HA 0.161 4.688 4.527 -0.000 0.000 0.296 8 F C 1.394 177.311 175.800 0.195 0.000 1.125 8 F CA -0.205 57.861 58.000 0.110 0.000 1.444 8 F CB -0.460 38.647 39.000 0.178 0.000 1.114 8 F HN -0.126 nan 8.300 nan 0.000 0.576 9 Q N 2.163 122.170 119.800 0.345 0.000 2.256 9 Q HA 0.029 4.369 4.340 -0.000 0.000 0.281 9 Q C 0.008 176.195 176.000 0.312 0.000 1.162 9 Q CA 0.106 56.131 55.803 0.370 0.000 0.943 9 Q CB 0.732 29.619 28.738 0.248 0.000 1.195 9 Q HN 0.172 nan 8.270 nan 0.000 0.403 10 V N 2.892 123.025 119.914 0.365 0.000 2.583 10 V HA 0.216 4.336 4.120 -0.000 0.000 0.287 10 V C -0.091 176.114 176.094 0.186 0.000 1.051 10 V CA -0.436 62.034 62.300 0.284 0.000 1.010 10 V CB 1.583 33.610 31.823 0.340 0.000 0.988 10 V HN 0.638 nan 8.190 nan 0.000 0.478 14 F N 1.629 121.495 119.950 -0.140 0.000 2.459 14 F HA 0.385 4.912 4.527 -0.000 0.000 0.346 14 F C 1.210 176.950 175.800 -0.099 0.000 1.128 14 F CA -0.222 57.680 58.000 -0.163 0.000 1.268 14 F CB 0.590 39.447 39.000 -0.237 0.000 1.161 14 F HN 0.642 nan 8.300 nan 0.000 0.583 15 D N 2.777 123.258 120.400 0.135 0.000 2.441 15 D HA 0.128 4.768 4.640 -0.000 0.000 0.221 15 D C 0.892 177.226 176.300 0.055 0.000 1.156 15 D CA -0.142 53.898 54.000 0.066 0.000 0.896 15 D CB 1.024 41.860 40.800 0.060 0.000 1.028 15 D HN 0.290 nan 8.370 nan 0.000 0.509 16 V N 3.252 123.187 119.914 0.035 0.000 2.568 16 V HA -0.223 3.897 4.120 -0.000 0.000 0.253 16 V C 1.709 177.813 176.094 0.017 0.000 1.072 16 V CA 1.385 63.694 62.300 0.015 0.000 1.084 16 V CB -0.396 31.432 31.823 0.009 0.000 0.676 16 V HN 0.467 nan 8.190 nan 0.000 0.469 17 D N 0.456 120.869 120.400 0.022 0.000 2.309 17 D HA -0.097 4.543 4.640 -0.000 0.000 0.212 17 D C 2.234 178.560 176.300 0.042 0.000 0.968 17 D CA 1.710 55.723 54.000 0.021 0.000 0.882 17 D CB -0.002 40.804 40.800 0.009 0.000 0.918 17 D HN 0.703 nan 8.370 nan 0.000 0.503 18 T N -3.165 111.435 114.554 0.077 0.000 2.990 18 T HA 0.382 4.732 4.350 -0.000 0.000 0.250 18 T C 0.982 175.810 174.700 0.214 0.000 1.041 18 T CA -0.030 62.166 62.100 0.160 0.000 1.010 18 T CB 0.138 69.150 68.868 0.240 0.000 1.003 18 T HN 0.044 nan 8.240 nan 0.000 0.499 19 A N 3.093 125.960 122.820 0.077 0.000 2.548 19 A HA 0.249 4.569 4.320 -0.000 0.000 0.247 19 A C 0.700 178.315 177.584 0.051 0.000 1.067 19 A CA -0.393 51.640 52.037 -0.007 0.000 0.757 19 A CB -0.379 18.566 19.000 -0.092 0.000 0.996 19 A HN 0.565 nan 8.150 nan 0.000 0.504 20 N N 2.434 121.172 118.700 0.063 0.000 2.395 20 N HA -0.079 4.661 4.740 -0.000 0.000 0.246 20 N C 0.599 176.155 175.510 0.075 0.000 1.246 20 N CA -0.023 53.102 53.050 0.125 0.000 0.879 20 N CB 0.334 38.907 38.487 0.144 0.000 1.098 20 N HN 0.667 nan 8.380 nan 0.000 0.444 21 N N 1.917 120.656 118.700 0.065 0.000 2.519 21 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 21 N C 0.086 175.454 175.510 -0.237 0.000 1.062 21 N CA 0.931 53.926 53.050 -0.093 0.000 0.910 21 N CB -0.075 38.313 38.487 -0.164 0.000 0.958 21 N HN 0.571 nan 8.380 nan 0.000 0.445 22 Y N -0.048 120.273 120.300 0.036 0.000 2.524 22 Y HA 0.319 4.869 4.550 0.000 0.000 0.266 22 Y C 0.426 176.357 175.900 0.052 0.000 1.180 22 Y CA -0.169 57.955 58.100 0.040 0.000 1.244 22 Y CB 0.333 38.819 38.460 0.043 0.000 1.125 22 Y HN -0.148 nan 8.280 nan 0.000 0.524 23 L N 1.269 122.566 121.223 0.123 0.000 2.307 23 L HA 0.404 4.744 4.340 -0.000 0.000 0.282 23 L C -0.407 176.497 176.870 0.057 0.000 1.051 23 L CA -0.553 54.360 54.840 0.122 0.000 0.804 23 L CB 1.530 43.618 42.059 0.047 0.000 1.197 23 L HN 0.010 nan 8.230 nan 0.000 0.431 24 I N 4.189 124.804 120.570 0.075 0.000 2.330 24 I HA 0.262 4.432 4.170 -0.000 0.000 0.286 24 I C -0.437 175.699 176.117 0.030 0.000 1.025 24 I CA -0.486 60.832 61.300 0.031 0.000 1.197 24 I CB 1.130 39.144 38.000 0.023 0.000 1.358 24 I HN 0.350 nan 8.210 nan 0.000 0.467 25 I N 5.306 125.881 120.570 0.009 0.000 2.440 25 I HA 0.186 4.356 4.170 -0.000 0.000 0.294 25 I C 0.963 177.103 176.117 0.038 0.000 0.995 25 I CA 0.174 61.487 61.300 0.021 0.000 1.306 25 I CB 1.455 39.458 38.000 0.005 0.000 1.407 25 I HN 0.606 nan 8.210 nan 0.000 0.501 26 S N 4.238 119.976 115.700 0.063 0.000 2.617 26 S HA 0.196 4.666 4.470 -0.000 0.000 0.259 26 S C 1.001 175.628 174.600 0.044 0.000 1.301 26 S CA -0.466 57.763 58.200 0.048 0.000 0.984 26 S CB 0.622 63.855 63.200 0.054 0.000 0.954 26 S HN 0.625 nan 8.310 nan 0.000 0.572 27 E N 1.320 121.538 120.200 0.029 0.000 2.085 27 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 27 E C 1.406 178.021 176.600 0.024 0.000 0.994 27 E CA 1.772 58.185 56.400 0.022 0.000 0.801 27 E CB -0.428 29.280 29.700 0.014 0.000 0.743 27 E HN 0.911 nan 8.360 nan 0.000 0.453 28 D N 0.154 120.571 120.400 0.028 0.000 2.349 28 D HA -0.102 4.538 4.640 -0.000 0.000 0.224 28 D C 1.002 177.316 176.300 0.024 0.000 1.029 28 D CA 0.068 54.080 54.000 0.019 0.000 0.879 28 D CB -0.405 40.402 40.800 0.012 0.000 0.906 28 D HN 0.177 nan 8.370 nan 0.000 0.528 29 L N -1.260 120.002 121.223 0.064 0.000 4.001 29 L HA -0.276 4.064 4.340 -0.000 0.000 0.413 29 L C 0.778 177.717 176.870 0.116 0.000 1.185 29 L CA 0.445 55.355 54.840 0.117 0.000 0.963 29 L CB -1.690 40.401 42.059 0.052 0.000 1.976 29 L HN 0.191 nan 8.230 nan 0.000 0.939 30 R N -1.153 119.407 120.500 0.100 0.000 2.543 30 R HA 0.365 4.705 4.340 -0.000 0.000 0.323 30 R C 0.030 176.489 176.300 0.265 0.000 1.002 30 R CA 0.062 56.135 56.100 -0.045 0.000 1.106 30 R CB 1.124 31.374 30.300 -0.083 0.000 1.280 30 R HN 0.180 nan 8.270 nan 0.000 0.549 31 S N 0.315 116.304 115.700 0.481 0.000 2.556 31 S HA 0.634 5.104 4.470 -0.000 0.000 0.271 31 S C -1.338 173.381 174.600 0.199 0.000 1.135 31 S CA -0.750 57.654 58.200 0.339 0.000 0.858 31 S CB 1.895 65.158 63.200 0.106 0.000 1.114 31 S HN 0.266 nan 8.310 nan 0.000 0.468 32 F N 0.730 120.531 119.950 -0.248 0.000 2.773 32 F HA 0.878 5.405 4.527 -0.000 0.000 0.314 32 F C -1.421 174.149 175.800 -0.385 0.000 1.160 32 F CA -1.057 56.714 58.000 -0.381 0.000 0.920 32 F CB 1.113 39.687 39.000 -0.710 0.000 1.323 32 F HN 0.729 nan 8.300 nan 0.000 0.457 33 R N 0.987 121.265 120.500 -0.369 0.000 2.709 33 R HA 0.618 4.958 4.340 -0.000 0.000 0.270 33 R C -1.674 174.638 176.300 0.020 0.000 1.038 33 R CA -0.570 55.219 56.100 -0.518 0.000 0.872 33 R CB 1.229 31.320 30.300 -0.349 0.000 1.259 33 R HN 1.019 nan 8.270 nan 0.000 0.473 34 S N 0.005 115.844 115.700 0.231 0.000 2.617 34 S HA 0.812 5.282 4.470 -0.000 0.000 0.269 34 S C 0.311 175.011 174.600 0.166 0.000 1.292 34 S CA 0.182 58.529 58.200 0.245 0.000 1.010 34 S CB 1.504 64.847 63.200 0.239 0.000 0.944 34 S HN 0.954 nan 8.310 nan 0.000 0.536 35 G N -0.121 108.786 108.800 0.178 0.000 2.870 35 G HA2 0.529 4.489 3.960 -0.000 0.000 0.299 35 G HA3 0.529 4.489 3.960 -0.000 0.000 0.299 35 G C -1.041 173.984 174.900 0.209 0.000 1.324 35 G CA -0.229 44.963 45.100 0.153 0.000 0.808 35 G HN 0.710 nan 8.290 nan 0.000 0.535 36 D N -1.043 119.478 120.400 0.201 0.000 2.503 36 D HA 0.161 4.801 4.640 -0.000 0.000 0.218 36 D C 0.164 176.658 176.300 0.324 0.000 1.183 36 D CA 0.057 54.199 54.000 0.237 0.000 0.827 36 D CB 0.432 41.299 40.800 0.111 0.000 1.034 36 D HN 0.216 nan 8.370 nan 0.000 0.510 37 L N 0.887 122.247 121.223 0.228 0.000 2.356 37 L HA 0.341 4.681 4.340 -0.000 0.000 0.277 37 L C 0.370 177.104 176.870 -0.225 0.000 0.996 37 L CA -1.018 53.855 54.840 0.056 0.000 0.822 37 L CB 2.178 44.250 42.059 0.022 0.000 1.256 37 L HN -0.148 nan 8.230 nan 0.000 0.413 38 S N 1.325 116.768 115.700 -0.428 0.000 2.558 38 S HA 0.033 4.503 4.470 -0.000 0.000 0.288 38 S C 0.771 175.193 174.600 -0.296 0.000 1.318 38 S CA -0.254 57.571 58.200 -0.625 0.000 1.056 38 S CB 0.650 63.604 63.200 -0.411 0.000 0.853 38 S HN 0.609 nan 8.310 nan 0.000 0.505 39 Q N 2.399 122.046 119.800 -0.256 0.000 2.320 39 Q HA 0.150 4.490 4.340 -0.000 0.000 0.201 39 Q C 0.077 176.020 176.000 -0.095 0.000 0.910 39 Q CA 0.053 55.777 55.803 -0.132 0.000 0.946 39 Q CB -0.339 28.340 28.738 -0.098 0.000 1.062 39 Q HN 0.852 nan 8.270 nan 0.000 0.503 40 N N 0.820 119.456 118.700 -0.107 0.000 2.776 40 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 40 N C -0.485 174.996 175.510 -0.048 0.000 1.112 40 N CA 0.640 53.650 53.050 -0.067 0.000 0.733 40 N CB -1.027 37.431 38.487 -0.048 0.000 1.097 40 N HN 0.341 nan 8.380 nan 0.000 0.558 41 R N 1.308 121.777 120.500 -0.052 0.000 2.531 41 R HA 0.221 4.561 4.340 -0.000 0.000 0.273 41 R C 0.870 177.159 176.300 -0.019 0.000 1.070 41 R CA -0.430 55.652 56.100 -0.030 0.000 1.112 41 R CB 1.114 31.400 30.300 -0.024 0.000 1.049 41 R HN 0.086 nan 8.270 nan 0.000 0.508 42 K N 2.698 123.091 120.400 -0.011 0.000 2.383 42 K HA -0.028 4.292 4.320 -0.000 0.000 0.286 42 K C -0.619 175.982 176.600 0.001 0.000 1.051 42 K CA 0.147 56.431 56.287 -0.006 0.000 0.974 42 K CB 0.484 32.980 32.500 -0.006 0.000 0.968 42 K HN 0.457 nan 8.250 nan 0.000 0.475 43 E N 3.878 124.081 120.200 0.005 0.000 2.415 43 E HA -0.094 4.256 4.350 -0.000 0.000 0.263 43 E C -0.345 176.258 176.600 0.005 0.000 0.995 43 E CA 0.522 56.929 56.400 0.012 0.000 0.915 43 E CB 0.635 30.345 29.700 0.017 0.000 0.951 43 E HN 0.574 nan 8.360 nan 0.000 0.449 44 Q N 0.659 120.461 119.800 0.002 0.000 2.633 44 Q HA 0.500 4.840 4.340 -0.000 0.000 0.289 44 Q C -0.249 175.738 176.000 -0.022 0.000 0.940 44 Q CA -0.607 55.191 55.803 -0.009 0.000 0.785 44 Q CB 0.876 29.608 28.738 -0.011 0.000 1.467 44 Q HN 0.381 nan 8.270 nan 0.000 0.401 45 A N 0.666 123.467 122.820 -0.032 0.000 1.978 45 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 45 A C 1.401 178.932 177.584 -0.088 0.000 1.170 45 A CA 2.140 54.145 52.037 -0.053 0.000 0.636 45 A CB -0.577 18.394 19.000 -0.048 0.000 0.810 45 A HN 0.761 nan 8.150 nan 0.000 0.448 46 E N -0.876 119.281 120.200 -0.073 0.000 2.427 46 E HA 0.025 4.375 4.350 -0.000 0.000 0.196 46 E C 1.089 177.625 176.600 -0.107 0.000 1.028 46 E CA 0.213 56.559 56.400 -0.091 0.000 0.864 46 E CB 0.022 29.695 29.700 -0.044 0.000 0.813 46 E HN 0.546 nan 8.360 nan 0.000 0.514 47 R N 0.539 120.999 120.500 -0.066 0.000 2.346 47 R HA 0.237 4.577 4.340 -0.000 0.000 0.311 47 R C -1.012 175.292 176.300 0.006 0.000 0.983 47 R CA -0.628 55.481 56.100 0.015 0.000 0.880 47 R CB 0.422 30.754 30.300 0.053 0.000 1.100 47 R HN -0.109 nan 8.270 nan 0.000 0.453 48 F N 4.201 124.198 119.950 0.078 0.000 2.519 48 F HA -0.011 4.516 4.527 -0.000 0.000 0.375 48 F C 1.375 177.227 175.800 0.086 0.000 1.084 48 F CA -0.007 58.053 58.000 0.100 0.000 1.147 48 F CB 0.641 39.715 39.000 0.124 0.000 1.088 48 F HN 0.678 nan 8.300 nan 0.000 0.555 49 D N -0.394 120.126 120.400 0.201 0.000 2.234 49 D HA -0.123 4.517 4.640 -0.000 0.000 0.205 49 D C 1.680 178.082 176.300 0.170 0.000 0.962 49 D CA 1.496 55.590 54.000 0.156 0.000 0.855 49 D CB -0.239 40.620 40.800 0.099 0.000 0.951 49 D HN 0.545 nan 8.370 nan 0.000 0.500 50 T N -1.786 112.877 114.554 0.181 0.000 3.057 50 T HA 0.442 4.791 4.350 -0.000 0.000 0.254 50 T C 0.568 175.342 174.700 0.124 0.000 0.965 50 T CA 0.329 62.508 62.100 0.133 0.000 0.978 50 T CB -0.304 68.619 68.868 0.091 0.000 1.169 50 T HN 0.220 nan 8.240 nan 0.000 0.489 51 A N 1.990 124.910 122.820 0.166 0.000 2.401 51 A HA 0.607 4.927 4.320 -0.000 0.000 0.259 51 A C 0.134 177.750 177.584 0.054 0.000 1.103 51 A CA -0.382 51.716 52.037 0.103 0.000 0.789 51 A CB -0.151 18.923 19.000 0.124 0.000 1.035 51 A HN 0.597 nan 8.150 nan 0.000 0.491 52 L N 2.765 124.003 121.223 0.025 0.000 2.388 52 L HA 0.108 4.448 4.340 -0.000 0.000 0.252 52 L C -0.492 176.323 176.870 -0.091 0.000 1.357 52 L CA -0.236 54.623 54.840 0.033 0.000 1.214 52 L CB -1.466 40.650 42.059 0.096 0.000 1.392 52 L HN 0.613 nan 8.230 nan 0.000 0.432 53 C N 0.666 119.775 119.300 -0.319 0.000 2.719 53 C HA 0.910 5.370 4.460 -0.000 0.000 0.327 53 C C 0.113 174.709 174.990 -0.656 0.000 1.238 53 C CA -0.765 57.823 59.018 -0.717 0.000 1.727 53 C CB 2.223 29.121 27.740 -1.404 0.000 2.256 53 C HN 0.386 nan 8.230 nan 0.000 0.489 54 V N 0.979 120.514 119.914 -0.631 0.000 3.120 54 V HA 0.585 4.705 4.120 -0.000 0.000 0.303 54 V C -0.885 175.239 176.094 0.050 0.000 1.238 54 V CA -0.576 61.550 62.300 -0.289 0.000 1.008 54 V CB 1.381 32.840 31.823 -0.608 0.000 1.064 54 V HN 0.747 nan 8.190 nan 0.000 0.434 55 L N 1.426 122.805 121.223 0.261 0.000 2.313 55 L HA 0.881 5.221 4.340 -0.000 0.000 0.268 55 L C 0.806 177.899 176.870 0.372 0.000 1.010 55 L CA -0.593 54.469 54.840 0.371 0.000 0.814 55 L CB 1.892 44.150 42.059 0.330 0.000 1.304 55 L HN 0.892 nan 8.230 nan 0.000 0.441 56 G N -1.024 107.990 108.800 0.357 0.000 2.425 56 G HA2 0.349 4.309 3.960 -0.000 0.000 0.302 56 G HA3 0.349 4.309 3.960 -0.000 0.000 0.302 56 G C 0.956 175.840 174.900 -0.027 0.000 1.159 56 G CA 0.153 45.357 45.100 0.174 0.000 0.865 56 G HN 0.771 nan 8.290 nan 0.000 0.515 57 T N -0.351 114.145 114.554 -0.096 0.000 2.849 57 T HA -0.045 4.305 4.350 -0.000 0.000 0.270 57 T C -1.102 173.462 174.700 -0.227 0.000 1.066 57 T CA 0.346 62.369 62.100 -0.128 0.000 1.130 57 T CB -1.053 67.744 68.868 -0.119 0.000 0.864 57 T HN 0.334 nan 8.240 nan 0.000 0.481 58 P HA 0.413 nan 4.420 nan 0.000 0.269 58 P C -0.362 176.541 177.300 -0.662 0.000 1.215 58 P CA -0.170 62.539 63.100 -0.651 0.000 0.780 58 P CB 0.347 31.361 31.700 -1.142 0.000 0.898 59 R N 2.101 122.237 120.500 -0.605 0.000 2.412 59 R HA 0.386 4.726 4.340 -0.000 0.000 0.304 59 R C -0.982 175.119 176.300 -0.332 0.000 1.066 59 R CA -0.275 55.603 56.100 -0.370 0.000 0.923 59 R CB 0.098 30.282 30.300 -0.194 0.000 1.156 59 R HN 0.402 nan 8.270 nan 0.000 0.513 60 F N 1.764 121.667 119.950 -0.079 0.000 2.421 60 F HA 0.178 4.705 4.527 -0.000 0.000 0.358 60 F C 1.556 177.393 175.800 0.062 0.000 1.115 60 F CA -0.252 57.702 58.000 -0.077 0.000 1.160 60 F CB 1.692 40.631 39.000 -0.102 0.000 1.123 60 F HN 0.513 nan 8.300 nan 0.000 0.508 61 T N -2.064 112.647 114.554 0.262 0.000 3.004 61 T HA 0.294 4.644 4.350 -0.000 0.000 0.266 61 T C 0.169 174.987 174.700 0.197 0.000 0.986 61 T CA 0.295 62.505 62.100 0.184 0.000 0.902 61 T CB 0.098 69.023 68.868 0.095 0.000 1.118 61 T HN 0.571 nan 8.240 nan 0.000 0.522 62 S N -1.022 114.833 115.700 0.258 0.000 2.645 62 S HA 0.642 5.112 4.470 -0.000 0.000 0.268 62 S C 0.120 174.858 174.600 0.230 0.000 1.110 62 S CA -0.124 58.194 58.200 0.197 0.000 0.823 62 S CB 0.960 64.239 63.200 0.132 0.000 1.091 62 S HN 1.730 nan 8.310 nan 0.000 0.466 63 G N 0.891 109.719 108.800 0.046 0.000 2.660 63 G HA2 0.047 4.007 3.960 -0.000 0.000 0.215 63 G HA3 0.047 4.007 3.960 -0.000 0.000 0.215 63 G C -1.072 173.563 174.900 -0.442 0.000 1.345 63 G CA -0.374 44.630 45.100 -0.161 0.000 0.877 63 G HN 0.943 nan 8.290 nan 0.000 0.549 64 R N 0.309 120.328 120.500 -0.802 0.000 2.534 64 R HA 0.662 5.002 4.340 -0.000 0.000 0.301 64 R C -0.602 174.929 176.300 -1.282 0.000 0.961 64 R CA -0.827 54.663 56.100 -1.016 0.000 0.871 64 R CB 1.586 31.241 30.300 -1.075 0.000 1.170 64 R HN 0.658 nan 8.270 nan 0.000 0.446 65 H N 1.856 120.451 119.070 -0.790 0.000 2.806 65 H HA 0.259 4.815 4.556 -0.000 0.000 0.367 65 H C -1.536 173.597 175.328 -0.324 0.000 1.136 65 H CA -0.677 55.107 56.048 -0.440 0.000 1.178 65 H CB 2.573 31.896 29.762 -0.733 0.000 1.718 65 H HN 0.556 nan 8.280 nan 0.000 0.540 66 Y N 2.324 122.700 120.300 0.127 0.000 2.457 66 Y HA 0.424 4.974 4.550 -0.000 0.000 0.343 66 Y C -1.819 174.373 175.900 0.487 0.000 0.994 66 Y CA -1.063 57.172 58.100 0.225 0.000 1.031 66 Y CB 1.619 40.288 38.460 0.349 0.000 1.246 66 Y HN 0.809 nan 8.280 nan 0.000 0.449 67 W N 3.715 124.740 121.300 -0.457 0.000 3.213 67 W HA 0.761 5.421 4.660 0.000 0.000 0.318 67 W C -2.044 174.271 176.519 -0.340 0.000 1.248 67 W CA -0.951 56.273 57.345 -0.201 0.000 1.187 67 W CB 1.068 30.538 29.460 0.018 0.000 1.403 67 W HN 0.532 nan 8.180 nan 0.000 0.556 68 E N 1.286 121.542 120.200 0.093 0.000 2.195 68 E HA 0.582 4.932 4.350 -0.000 0.000 0.271 68 E C -1.340 175.365 176.600 0.175 0.000 0.923 68 E CA -1.330 55.088 56.400 0.030 0.000 0.790 68 E CB 2.862 32.626 29.700 0.106 0.000 1.155 68 E HN 0.327 nan 8.360 nan 0.000 0.402 69 V N 2.293 122.288 119.914 0.135 0.000 2.443 69 V HA 0.157 4.277 4.120 -0.000 0.000 0.293 69 V C -0.503 175.623 176.094 0.053 0.000 1.021 69 V CA -0.887 61.532 62.300 0.198 0.000 0.848 69 V CB 1.666 33.693 31.823 0.340 0.000 0.998 69 V HN 0.692 nan 8.190 nan 0.000 0.424 70 D N 3.420 123.848 120.400 0.046 0.000 2.295 70 D HA 0.225 4.865 4.640 -0.000 0.000 0.248 70 D C 0.823 177.087 176.300 -0.061 0.000 1.154 70 D CA -0.149 53.859 54.000 0.013 0.000 0.857 70 D CB 2.280 43.126 40.800 0.076 0.000 1.117 70 D HN 0.478 nan 8.370 nan 0.000 0.468 71 V N 1.896 121.718 119.914 -0.153 0.000 3.650 71 V HA 0.322 4.442 4.120 -0.000 0.000 0.271 71 V C 1.404 177.450 176.094 -0.080 0.000 1.281 71 V CA 0.729 62.847 62.300 -0.303 0.000 1.120 71 V CB -0.544 30.757 31.823 -0.870 0.000 0.856 71 V HN 0.761 nan 8.190 nan 0.000 0.443 72 G N 2.313 111.143 108.800 0.051 0.000 2.634 72 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.309 72 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.309 72 G C 0.988 175.953 174.900 0.109 0.000 1.265 72 G CA 1.904 47.048 45.100 0.074 0.000 0.998 72 G HN 1.410 nan 8.290 nan 0.000 0.551 73 T N -1.637 112.968 114.554 0.086 0.000 3.107 73 T HA 0.477 4.827 4.350 -0.000 0.000 0.249 73 T C 1.363 176.159 174.700 0.160 0.000 1.096 73 T CA 1.274 63.443 62.100 0.114 0.000 1.012 73 T CB -0.077 68.830 68.868 0.066 0.000 0.977 73 T HN 1.669 nan 8.240 nan 0.000 0.527 74 S N 0.990 116.803 115.700 0.188 0.000 2.599 74 S HA -0.036 4.434 4.470 -0.000 0.000 0.303 74 S C 0.995 175.794 174.600 0.331 0.000 1.267 74 S CA 0.016 58.377 58.200 0.268 0.000 1.055 74 S CB 0.492 63.896 63.200 0.340 0.000 0.790 74 S HN 0.667 nan 8.310 nan 0.000 0.500 75 Q N 2.324 122.224 119.800 0.168 0.000 2.350 75 Q HA 0.287 4.626 4.340 -0.000 0.000 0.225 75 Q C -0.700 175.236 176.000 -0.106 0.000 0.878 75 Q CA 0.134 55.966 55.803 0.047 0.000 0.935 75 Q CB 0.910 29.640 28.738 -0.013 0.000 1.099 75 Q HN 0.516 nan 8.270 nan 0.000 0.527 76 V N 2.420 122.288 119.914 -0.077 0.000 2.447 76 V HA 0.450 4.570 4.120 -0.000 0.000 0.292 76 V C -1.053 175.036 176.094 -0.009 0.000 1.021 76 V CA -0.746 61.441 62.300 -0.188 0.000 0.850 76 V CB 0.832 32.545 31.823 -0.183 0.000 1.005 76 V HN 0.277 nan 8.190 nan 0.000 0.426 77 W N 2.244 123.507 121.300 -0.062 0.000 2.937 77 W HA 0.740 5.400 4.660 -0.000 0.000 0.360 77 W C -1.989 174.583 176.519 0.087 0.000 1.215 77 W CA -0.758 56.616 57.345 0.048 0.000 1.183 77 W CB 1.795 31.334 29.460 0.131 0.000 1.458 77 W HN 0.369 nan 8.180 nan 0.000 0.574 78 D N 1.260 122.070 120.400 0.684 0.000 2.837 78 D HA 0.498 5.138 4.640 -0.000 0.000 0.220 78 D C -1.000 175.685 176.300 0.642 0.000 1.236 78 D CA -0.132 54.215 54.000 0.579 0.000 0.838 78 D CB 3.070 44.122 40.800 0.419 0.000 1.647 78 D HN 0.494 nan 8.370 nan 0.000 0.486 79 V N -1.648 118.645 119.914 0.631 0.000 3.087 79 V HA 1.040 5.160 4.120 -0.000 0.000 0.306 79 V C 0.207 176.650 176.094 0.581 0.000 1.187 79 V CA -0.050 62.561 62.300 0.518 0.000 0.999 79 V CB 1.633 33.753 31.823 0.495 0.000 1.049 79 V HN 0.880 nan 8.190 nan 0.000 0.431 80 G N 1.160 110.246 108.800 0.477 0.000 2.384 80 G HA2 0.563 4.523 3.960 -0.000 0.000 0.150 80 G HA3 0.563 4.523 3.960 -0.000 0.000 0.150 80 G C -0.766 174.367 174.900 0.389 0.000 1.269 80 G CA 0.672 46.088 45.100 0.528 0.000 1.094 80 G HN 2.229 nan 8.290 nan 0.000 0.467 81 V N -2.318 117.766 119.914 0.283 0.000 3.160 81 V HA 0.894 5.014 4.120 -0.000 0.000 0.310 81 V C 0.208 176.438 176.094 0.227 0.000 1.181 81 V CA -0.329 62.143 62.300 0.287 0.000 1.047 81 V CB 1.093 33.028 31.823 0.187 0.000 1.068 81 V HN 2.420 nan 8.190 nan 0.000 0.441 82 C N 0.293 119.781 119.300 0.313 0.000 3.086 82 C HA 0.725 5.185 4.460 -0.000 0.000 0.311 82 C C -0.363 174.663 174.990 0.060 0.000 1.260 82 C CA -0.899 58.115 59.018 -0.006 0.000 1.426 82 C CB 1.128 28.611 27.740 -0.429 0.000 1.826 82 C HN 1.142 nan 8.230 nan 0.000 0.474 83 K N 0.833 121.052 120.400 -0.302 0.000 2.230 83 K HA 0.155 4.475 4.320 -0.000 0.000 0.253 83 K C 1.016 177.429 176.600 -0.311 0.000 1.008 83 K CA 0.294 56.252 56.287 -0.548 0.000 0.910 83 K CB 0.701 32.851 32.500 -0.583 0.000 0.994 83 K HN 0.874 nan 8.250 nan 0.000 0.495 84 E N 0.826 120.853 120.200 -0.289 0.000 2.158 84 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 84 E C 1.319 177.822 176.600 -0.161 0.000 0.982 84 E CA 1.549 57.845 56.400 -0.174 0.000 0.823 84 E CB 0.046 29.650 29.700 -0.160 0.000 0.766 84 E HN 0.560 nan 8.360 nan 0.000 0.468 85 S N -0.324 115.261 115.700 -0.191 0.000 2.603 85 S HA 0.054 4.524 4.470 -0.000 0.000 0.229 85 S C 0.735 175.255 174.600 -0.134 0.000 0.972 85 S CA -0.105 58.006 58.200 -0.149 0.000 0.935 85 S CB -0.367 62.744 63.200 -0.150 0.000 0.769 85 S HN 0.051 nan 8.310 nan 0.000 0.536 86 V N 3.162 122.977 119.914 -0.165 0.000 2.694 86 V HA 0.017 4.137 4.120 -0.000 0.000 0.306 86 V C 0.703 176.771 176.094 -0.043 0.000 1.054 86 V CA -0.006 62.217 62.300 -0.129 0.000 1.161 86 V CB -0.144 31.519 31.823 -0.266 0.000 0.916 86 V HN 0.580 nan 8.190 nan 0.000 0.490 87 N N 3.756 122.483 118.700 0.044 0.000 2.470 87 N HA 0.198 4.938 4.740 -0.000 0.000 0.268 87 N C 0.479 176.018 175.510 0.048 0.000 1.136 87 N CA -0.134 52.938 53.050 0.037 0.000 0.961 87 N CB 0.555 39.090 38.487 0.079 0.000 1.067 87 N HN 0.462 nan 8.380 nan 0.000 0.468 88 R N 1.110 121.541 120.500 -0.116 0.000 2.468 88 R HA 0.225 4.565 4.340 -0.000 0.000 0.280 88 R C -0.455 175.796 176.300 -0.080 0.000 0.963 88 R CA -0.167 55.742 56.100 -0.319 0.000 1.083 88 R CB 0.381 30.122 30.300 -0.932 0.000 1.200 88 R HN 0.528 nan 8.270 nan 0.000 0.541 89 Q N 0.345 120.153 119.800 0.013 0.000 2.274 89 Q HA 0.564 4.904 4.340 -0.000 0.000 0.260 89 Q C 0.635 176.687 176.000 0.087 0.000 0.974 89 Q CA -0.113 55.722 55.803 0.053 0.000 0.876 89 Q CB 1.838 30.591 28.738 0.026 0.000 1.297 89 Q HN 0.260 nan 8.270 nan 0.000 0.446 90 G N 2.241 111.097 108.800 0.093 0.000 2.693 90 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.226 90 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.226 90 G C -0.866 174.089 174.900 0.092 0.000 1.354 90 G CA -0.854 44.294 45.100 0.080 0.000 0.873 90 G HN 0.456 nan 8.290 nan 0.000 0.562 91 K N 0.148 120.582 120.400 0.058 0.000 2.451 91 K HA 0.249 4.569 4.320 -0.000 0.000 0.280 91 K C 0.591 177.209 176.600 0.031 0.000 1.020 91 K CA -0.076 56.232 56.287 0.034 0.000 1.008 91 K CB 0.381 32.883 32.500 0.003 0.000 0.917 91 K HN 0.415 nan 8.250 nan 0.000 0.478 92 I N 3.578 124.152 120.570 0.007 0.000 2.297 92 I HA 0.087 4.257 4.170 -0.000 0.000 0.291 92 I C 0.651 176.608 176.117 -0.266 0.000 1.033 92 I CA -0.356 60.897 61.300 -0.078 0.000 1.253 92 I CB 0.676 38.665 38.000 -0.018 0.000 1.396 92 I HN 0.321 nan 8.210 nan 0.000 0.476 93 E N 7.014 127.013 120.200 -0.336 0.000 2.152 93 E HA 0.228 4.578 4.350 -0.000 0.000 0.285 93 E C -0.234 176.040 176.600 -0.543 0.000 1.043 93 E CA -0.485 55.659 56.400 -0.426 0.000 0.839 93 E CB 1.665 30.997 29.700 -0.613 0.000 1.069 93 E HN 0.448 nan 8.360 nan 0.000 0.399 94 L N 3.592 124.556 121.223 -0.432 0.000 2.395 94 L HA 0.059 4.399 4.340 -0.000 0.000 0.268 94 L C 0.437 177.238 176.870 -0.116 0.000 1.223 94 L CA -0.091 54.529 54.840 -0.368 0.000 1.093 94 L CB -0.461 41.456 42.059 -0.235 0.000 1.349 94 L HN 0.320 nan 8.230 nan 0.000 0.427 95 S N -1.112 114.595 115.700 0.013 0.000 2.540 95 S HA 0.271 4.741 4.470 -0.000 0.000 0.275 95 S C 0.848 175.594 174.600 0.245 0.000 1.123 95 S CA -0.239 58.033 58.200 0.120 0.000 0.907 95 S CB 1.946 65.199 63.200 0.088 0.000 1.081 95 S HN 0.442 nan 8.310 nan 0.000 0.476 96 S N 1.900 117.727 115.700 0.211 0.000 2.440 96 S HA -0.160 4.310 4.470 -0.000 0.000 0.238 96 S C 1.349 176.073 174.600 0.207 0.000 1.010 96 S CA 1.356 59.673 58.200 0.195 0.000 0.972 96 S CB -0.680 62.652 63.200 0.220 0.000 0.774 96 S HN 0.846 nan 8.310 nan 0.000 0.501 97 E N 0.663 120.999 120.200 0.227 0.000 2.106 97 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 97 E C 1.440 178.146 176.600 0.176 0.000 0.984 97 E CA 1.065 57.580 56.400 0.190 0.000 0.806 97 E CB -0.076 29.747 29.700 0.204 0.000 0.750 97 E HN 0.694 nan 8.360 nan 0.000 0.458 98 H N -1.732 117.424 119.070 0.144 0.000 2.539 98 H HA 0.228 4.784 4.556 -0.000 0.000 0.267 98 H C 0.815 176.211 175.328 0.114 0.000 0.982 98 H CA 0.821 56.973 56.048 0.173 0.000 1.146 98 H CB 1.003 30.934 29.762 0.282 0.000 1.382 98 H HN 0.287 nan 8.280 nan 0.000 0.577 99 G N -0.398 108.507 108.800 0.175 0.000 2.131 99 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.201 99 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.201 99 G C -0.419 174.353 174.900 -0.214 0.000 1.000 99 G CA -0.480 44.597 45.100 -0.040 0.000 0.680 99 G HN 0.203 nan 8.290 nan 0.000 0.514 100 F N 0.148 120.126 119.950 0.046 0.000 2.449 100 F HA 0.660 5.187 4.527 -0.000 0.000 0.342 100 F C 0.488 176.182 175.800 -0.177 0.000 1.127 100 F CA -0.987 56.958 58.000 -0.091 0.000 0.975 100 F CB 1.755 40.622 39.000 -0.222 0.000 1.146 100 F HN -0.056 nan 8.300 nan 0.000 0.444 101 L N 4.519 125.642 121.223 -0.167 0.000 2.337 101 L HA 0.596 4.936 4.340 -0.000 0.000 0.269 101 L C -0.256 176.459 176.870 -0.257 0.000 1.018 101 L CA -0.359 54.039 54.840 -0.737 0.000 0.876 101 L CB 1.043 42.492 42.059 -1.016 0.000 1.236 101 L HN 0.739 nan 8.230 nan 0.000 0.436 102 T N -0.412 114.119 114.554 -0.039 0.000 2.841 102 T HA 0.758 5.107 4.350 -0.000 0.000 0.296 102 T C -0.768 173.973 174.700 0.069 0.000 1.166 102 T CA -0.764 61.442 62.100 0.176 0.000 1.007 102 T CB 2.434 71.442 68.868 0.234 0.000 1.253 102 T HN 0.017 nan 8.240 nan 0.000 0.511 103 V N 0.261 120.118 119.914 -0.095 0.000 2.735 103 V HA 0.905 5.025 4.120 -0.000 0.000 0.310 103 V C 0.417 176.536 176.094 0.043 0.000 1.061 103 V CA -0.114 62.075 62.300 -0.186 0.000 0.913 103 V CB 1.778 33.285 31.823 -0.526 0.000 1.005 103 V HN 1.445 nan 8.190 nan 0.000 0.428 104 G N 1.445 110.171 108.800 -0.122 0.000 2.690 104 G HA2 0.580 4.540 3.960 -0.000 0.000 0.291 104 G HA3 0.580 4.540 3.960 -0.000 0.000 0.291 104 G C -1.641 172.775 174.900 -0.806 0.000 1.403 104 G CA -0.490 44.378 45.100 -0.388 0.000 0.864 104 G HN 0.888 nan 8.290 nan 0.000 0.480 105 C N 1.062 119.510 119.300 -1.419 0.000 2.455 105 C HA 0.947 5.407 4.460 -0.000 0.000 0.320 105 C C -0.262 174.164 174.990 -0.941 0.000 1.226 105 C CA -0.758 57.328 59.018 -1.554 0.000 1.569 105 C CB 0.872 27.333 27.740 -2.132 0.000 2.200 105 C HN 0.783 nan 8.230 nan 0.000 0.491 106 R N 2.353 122.440 120.500 -0.689 0.000 2.950 106 R HA 0.432 4.772 4.340 -0.000 0.000 0.253 106 R C -0.653 175.455 176.300 -0.320 0.000 1.168 106 R CA -0.847 55.005 56.100 -0.413 0.000 1.014 106 R CB 0.364 30.488 30.300 -0.294 0.000 1.228 106 R HN 0.887 nan 8.270 nan 0.000 0.487 107 E N 0.109 120.182 120.200 -0.211 0.000 2.900 107 E HA 0.005 4.355 4.350 -0.000 0.000 0.259 107 E C 0.619 177.140 176.600 -0.132 0.000 0.918 107 E CA 2.140 58.453 56.400 -0.146 0.000 0.960 107 E CB -0.054 29.580 29.700 -0.110 0.000 0.908 107 E HN 0.754 nan 8.360 nan 0.000 0.511 108 G N 4.218 112.958 108.800 -0.101 0.000 2.143 108 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.249 108 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.249 108 G C -0.095 174.762 174.900 -0.072 0.000 0.981 108 G CA 0.096 45.154 45.100 -0.071 0.000 0.665 108 G HN 0.615 nan 8.290 nan 0.000 0.528 109 K N -2.003 118.319 120.400 -0.131 0.000 3.393 109 K HA -0.152 4.168 4.320 -0.000 0.000 0.272 109 K C 0.134 176.656 176.600 -0.130 0.000 1.004 109 K CA 1.111 57.313 56.287 -0.141 0.000 0.764 109 K CB -1.830 30.730 32.500 0.100 0.000 1.373 109 K HN 0.778 nan 8.250 nan 0.000 0.458 110 V N 2.340 122.057 119.914 -0.328 0.000 2.384 110 V HA 0.513 4.633 4.120 -0.000 0.000 0.287 110 V C 0.121 175.967 176.094 -0.414 0.000 1.020 110 V CA -0.566 61.632 62.300 -0.169 0.000 0.850 110 V CB 0.840 32.586 31.823 -0.128 0.000 0.987 110 V HN 0.182 nan 8.190 nan 0.000 0.436 111 F N 2.565 122.456 119.950 -0.099 0.000 2.470 111 F HA 0.903 5.430 4.527 -0.000 0.000 0.329 111 F C 0.429 176.138 175.800 -0.152 0.000 1.072 111 F CA -0.572 57.330 58.000 -0.163 0.000 0.989 111 F CB 2.033 40.967 39.000 -0.111 0.000 1.193 111 F HN 0.613 nan 8.300 nan 0.000 0.481 112 A N 0.850 123.641 122.820 -0.048 0.000 2.594 112 A HA 0.799 5.119 4.320 -0.000 0.000 0.296 112 A C -1.696 175.776 177.584 -0.188 0.000 1.061 112 A CA -0.570 51.390 52.037 -0.128 0.000 0.689 112 A CB 0.728 19.650 19.000 -0.130 0.000 1.280 112 A HN 1.106 nan 8.150 nan 0.000 0.406 113 A N 0.680 123.313 122.820 -0.312 0.000 2.306 113 A HA 0.639 4.959 4.320 -0.000 0.000 0.314 113 A C 0.947 178.455 177.584 -0.126 0.000 1.164 113 A CA 0.187 52.017 52.037 -0.345 0.000 0.822 113 A CB 0.335 18.726 19.000 -1.014 0.000 1.130 113 A HN 2.000 nan 8.150 nan 0.000 0.496 114 S N 1.321 117.118 115.700 0.162 0.000 3.009 114 S HA 0.107 4.577 4.470 -0.000 0.000 0.243 114 S C 0.780 175.530 174.600 0.251 0.000 1.012 114 S CA 0.241 58.541 58.200 0.167 0.000 1.113 114 S CB -1.651 61.638 63.200 0.148 0.000 0.827 114 S HN 1.053 nan 8.310 nan 0.000 0.495 115 T N -1.186 113.471 114.554 0.172 0.000 2.726 115 T HA 0.433 4.783 4.350 -0.000 0.000 0.294 115 T C 0.051 174.810 174.700 0.098 0.000 1.013 115 T CA -0.653 61.555 62.100 0.179 0.000 0.996 115 T CB 0.772 69.657 68.868 0.028 0.000 1.016 115 T HN 0.099 nan 8.240 nan 0.000 0.529 116 V N 3.335 123.311 119.914 0.102 0.000 2.284 116 V HA 0.331 4.451 4.120 -0.000 0.000 0.274 116 V C -1.581 174.540 176.094 0.046 0.000 1.023 116 V CA -1.232 61.112 62.300 0.073 0.000 0.808 116 V CB 0.091 31.975 31.823 0.101 0.000 1.035 116 V HN 0.902 nan 8.190 nan 0.000 0.445 120 P HA 0.557 nan 4.420 nan 0.000 0.274 120 P C -1.226 175.991 177.300 -0.139 0.000 1.231 120 P CA -0.573 62.453 63.100 -0.124 0.000 0.790 120 P CB 0.831 32.467 31.700 -0.106 0.000 0.951 121 L N 2.273 123.488 121.223 -0.013 0.000 2.388 121 L HA 0.497 4.837 4.340 -0.000 0.000 0.264 121 L C -0.853 176.194 176.870 0.295 0.000 0.998 121 L CA -0.539 54.320 54.840 0.032 0.000 0.817 121 L CB 1.392 43.460 42.059 0.015 0.000 1.338 121 L HN 0.435 nan 8.230 nan 0.000 0.414 122 W N 3.659 124.925 121.300 -0.056 0.000 2.424 122 W HA 0.697 5.357 4.660 -0.000 0.000 0.318 122 W C -0.276 176.162 176.519 -0.136 0.000 1.016 122 W CA -1.098 56.208 57.345 -0.064 0.000 1.268 122 W CB 1.515 30.957 29.460 -0.030 0.000 1.297 122 W HN 0.280 nan 8.180 nan 0.000 0.428 123 V N 0.764 120.630 119.914 -0.080 0.000 3.046 123 V HA 0.689 4.809 4.120 -0.000 0.000 0.316 123 V C 0.352 176.342 176.094 -0.174 0.000 1.104 123 V CA -1.246 60.924 62.300 -0.217 0.000 1.006 123 V CB 1.331 32.820 31.823 -0.557 0.000 1.058 123 V HN 0.353 nan 8.190 nan 0.000 0.440 124 S N 1.836 117.470 115.700 -0.109 0.000 2.552 124 S HA 0.227 4.697 4.470 -0.000 0.000 0.289 124 S C -1.330 173.243 174.600 -0.045 0.000 1.304 124 S CA -0.060 58.108 58.200 -0.053 0.000 1.063 124 S CB 0.588 63.783 63.200 -0.008 0.000 0.848 124 S HN 0.799 nan 8.310 nan 0.000 0.499 125 P HA -0.049 nan 4.420 nan 0.000 0.225 125 P C 0.766 178.110 177.300 0.074 0.000 1.148 125 P CA 0.795 63.913 63.100 0.029 0.000 0.779 125 P CB 0.105 31.808 31.700 0.005 0.000 0.780 126 Q N -1.256 118.586 119.800 0.071 0.000 2.356 126 Q HA 0.118 4.458 4.340 -0.000 0.000 0.205 126 Q C 0.734 176.844 176.000 0.182 0.000 0.901 126 Q CA -0.274 55.598 55.803 0.115 0.000 0.938 126 Q CB -0.503 28.293 28.738 0.097 0.000 1.081 126 Q HN 0.264 nan 8.270 nan 0.000 0.517 127 L N 3.880 125.183 121.223 0.134 0.000 2.615 127 L HA -0.125 4.214 4.340 -0.000 0.000 0.284 127 L C 0.980 177.998 176.870 0.247 0.000 1.237 127 L CA 1.145 56.064 54.840 0.131 0.000 0.905 127 L CB 0.175 42.264 42.059 0.050 0.000 1.149 127 L HN 0.325 nan 8.230 nan 0.000 0.499 128 H N 3.372 122.502 119.070 0.101 0.000 3.854 128 H HA 0.265 4.821 4.556 -0.000 0.000 0.264 128 H C -0.067 175.268 175.328 0.013 0.000 1.170 128 H CA -0.462 55.630 56.048 0.073 0.000 1.167 128 H CB 0.298 30.097 29.762 0.062 0.000 1.558 128 H HN 0.618 nan 8.280 nan 0.000 0.751 129 R N 1.752 122.020 120.500 -0.387 0.000 2.483 129 R HA 0.507 4.847 4.340 -0.000 0.000 0.303 129 R C -1.682 174.558 176.300 -0.100 0.000 0.987 129 R CA -0.570 55.386 56.100 -0.239 0.000 0.881 129 R CB 2.476 32.593 30.300 -0.305 0.000 1.177 129 R HN -0.012 nan 8.270 nan 0.000 0.451 130 V N 3.412 123.301 119.914 -0.042 0.000 2.427 130 V HA 0.533 4.653 4.120 -0.000 0.000 0.286 130 V C 0.590 176.679 176.094 -0.008 0.000 1.034 130 V CA -0.493 61.833 62.300 0.043 0.000 0.893 130 V CB 1.641 33.541 31.823 0.128 0.000 0.982 130 V HN 0.902 nan 8.190 nan 0.000 0.452 131 G N 5.118 113.935 108.800 0.028 0.000 2.348 131 G HA2 0.709 4.669 3.960 -0.000 0.000 0.312 131 G HA3 0.709 4.669 3.960 -0.000 0.000 0.312 131 G C -0.804 173.910 174.900 -0.310 0.000 1.126 131 G CA -0.456 44.568 45.100 -0.128 0.000 0.865 131 G HN 0.615 nan 8.290 nan 0.000 0.474 132 I N 1.344 121.388 120.570 -0.878 0.000 2.447 132 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 132 I C -1.422 174.162 176.117 -0.889 0.000 1.023 132 I CA -0.613 60.031 61.300 -1.092 0.000 1.083 132 I CB 2.287 39.217 38.000 -1.783 0.000 1.245 132 I HN 0.370 nan 8.210 nan 0.000 0.434 133 F N 7.758 127.402 119.950 -0.510 0.000 2.382 133 F HA 0.473 5.000 4.527 -0.000 0.000 0.361 133 F C -0.846 174.819 175.800 -0.225 0.000 1.109 133 F CA -0.826 57.070 58.000 -0.173 0.000 1.031 133 F CB 1.256 40.356 39.000 0.168 0.000 1.234 133 F HN 0.292 nan 8.300 nan 0.000 0.445 134 L N 6.416 127.295 121.223 -0.573 0.000 2.264 134 L HA 0.431 4.771 4.340 -0.000 0.000 0.289 134 L C -0.916 175.670 176.870 -0.475 0.000 1.044 134 L CA 0.158 54.761 54.840 -0.395 0.000 0.807 134 L CB 0.794 42.688 42.059 -0.274 0.000 1.192 134 L HN 0.505 nan 8.230 nan 0.000 0.425 135 D N 4.083 124.350 120.400 -0.222 0.000 2.446 135 D HA 0.157 4.797 4.640 -0.000 0.000 0.251 135 D C 0.810 177.070 176.300 -0.067 0.000 1.137 135 D CA -0.254 53.659 54.000 -0.144 0.000 0.890 135 D CB 1.499 42.339 40.800 0.066 0.000 1.071 135 D HN 0.416 nan 8.370 nan 0.000 0.528 136 V N 2.796 122.680 119.914 -0.050 0.000 2.490 136 V HA 0.007 4.127 4.120 -0.000 0.000 0.250 136 V C 1.836 177.957 176.094 0.045 0.000 1.061 136 V CA 1.504 63.832 62.300 0.045 0.000 1.064 136 V CB -0.664 31.230 31.823 0.118 0.000 0.670 136 V HN 0.566 nan 8.190 nan 0.000 0.461 140 S N -0.153 115.555 115.700 0.013 0.000 2.618 140 S HA 0.758 5.228 4.470 -0.000 0.000 0.277 140 S C -0.775 173.810 174.600 -0.025 0.000 1.138 140 S CA -0.839 57.370 58.200 0.016 0.000 0.844 140 S CB 2.819 66.043 63.200 0.040 0.000 1.127 140 S HN 0.262 nan 8.310 nan 0.000 0.474 141 I N 1.072 121.645 120.570 0.005 0.000 2.548 141 I HA 0.747 4.917 4.170 -0.000 0.000 0.287 141 I C -0.808 175.333 176.117 0.040 0.000 1.103 141 I CA -0.643 60.621 61.300 -0.060 0.000 1.049 141 I CB 1.420 39.306 38.000 -0.191 0.000 1.232 141 I HN 1.102 nan 8.210 nan 0.000 0.429 142 A N 6.488 129.284 122.820 -0.041 0.000 2.340 142 A HA 0.845 5.165 4.320 -0.000 0.000 0.331 142 A C -1.580 175.786 177.584 -0.364 0.000 1.140 142 A CA -0.351 51.636 52.037 -0.084 0.000 0.801 142 A CB 0.857 19.844 19.000 -0.022 0.000 1.234 142 A HN 0.586 nan 8.150 nan 0.000 0.469 143 F N 0.257 119.949 119.950 -0.430 0.000 2.492 143 F HA 0.710 5.237 4.527 -0.000 0.000 0.327 143 F C -0.575 174.887 175.800 -0.564 0.000 1.079 143 F CA -0.180 57.627 58.000 -0.321 0.000 0.967 143 F CB 1.727 40.653 39.000 -0.123 0.000 1.169 143 F HN 0.498 nan 8.300 nan 0.000 0.472 144 Y N 0.112 120.477 120.300 0.108 0.000 2.562 144 Y HA 0.284 4.834 4.550 -0.000 0.000 0.345 144 Y C -0.298 175.640 175.900 0.064 0.000 1.045 144 Y CA -1.438 56.709 58.100 0.079 0.000 1.028 144 Y CB 1.376 39.896 38.460 0.101 0.000 1.297 144 Y HN 0.459 nan 8.280 nan 0.000 0.463 145 N N 0.978 119.806 118.700 0.213 0.000 2.430 145 N HA 0.093 4.833 4.740 -0.000 0.000 0.265 145 N C 0.387 175.960 175.510 0.105 0.000 1.100 145 N CA 0.226 53.340 53.050 0.108 0.000 0.961 145 N CB 1.669 40.197 38.487 0.068 0.000 1.075 145 N HN 0.584 nan 8.380 nan 0.000 0.478 146 V N 3.048 122.991 119.914 0.049 0.000 2.809 146 V HA -0.136 3.984 4.120 -0.000 0.000 0.256 146 V C 2.110 178.215 176.094 0.017 0.000 1.080 146 V CA 1.182 63.508 62.300 0.044 0.000 1.102 146 V CB -0.482 31.351 31.823 0.016 0.000 0.705 146 V HN 0.624 nan 8.190 nan 0.000 0.475 147 S N 1.491 117.187 115.700 -0.005 0.000 2.348 147 S HA -0.171 4.299 4.470 -0.000 0.000 0.221 147 S C 1.504 176.124 174.600 0.033 0.000 1.033 147 S CA 1.858 60.069 58.200 0.019 0.000 1.010 147 S CB -0.245 62.974 63.200 0.032 0.000 0.891 147 S HN 0.929 nan 8.310 nan 0.000 0.442 148 D N -1.429 118.995 120.400 0.041 0.000 2.503 148 D HA 0.314 4.954 4.640 -0.000 0.000 0.218 148 D C 1.030 177.359 176.300 0.049 0.000 1.183 148 D CA 0.541 54.566 54.000 0.041 0.000 0.827 148 D CB -0.445 40.381 40.800 0.044 0.000 1.034 148 D HN 0.356 nan 8.370 nan 0.000 0.510 149 G N 0.124 108.961 108.800 0.062 0.000 2.175 149 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.265 149 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.265 149 G C 0.517 175.521 174.900 0.173 0.000 0.979 149 G CA 0.251 45.392 45.100 0.069 0.000 0.663 149 G HN 0.519 nan 8.290 nan 0.000 0.533 150 C N 1.619 121.018 119.300 0.164 0.000 2.642 150 C HA 0.338 4.798 4.460 -0.000 0.000 0.420 150 C C 1.226 176.389 174.990 0.288 0.000 1.349 150 C CA -0.569 58.564 59.018 0.192 0.000 1.821 150 C CB -0.203 27.608 27.740 0.117 0.000 2.637 150 C HN 0.485 nan 8.230 nan 0.000 0.605 151 H N 3.333 122.517 119.070 0.191 0.000 2.722 151 H HA 0.223 4.779 4.556 -0.000 0.000 0.328 151 H C 0.282 175.602 175.328 -0.013 0.000 1.067 151 H CA 0.390 56.474 56.048 0.061 0.000 1.447 151 H CB 0.580 30.360 29.762 0.031 0.000 1.469 151 H HN 0.680 nan 8.280 nan 0.000 0.544 152 I N 4.206 124.377 120.570 -0.666 0.000 2.962 152 I HA 0.036 4.206 4.170 -0.000 0.000 0.246 152 I C -0.321 175.480 176.117 -0.527 0.000 1.091 152 I CA 0.233 61.292 61.300 -0.401 0.000 1.469 152 I CB 0.335 38.233 38.000 -0.169 0.000 1.324 152 I HN 0.430 nan 8.210 nan 0.000 0.461 153 Y N -0.230 119.596 120.300 -0.791 0.000 2.609 153 Y HA 0.429 4.979 4.550 -0.000 0.000 0.336 153 Y C -1.355 174.426 175.900 -0.199 0.000 1.129 153 Y CA -0.994 56.824 58.100 -0.470 0.000 1.040 153 Y CB 2.093 40.315 38.460 -0.396 0.000 1.310 153 Y HN -0.237 nan 8.280 nan 0.000 0.460 154 T N 5.048 119.023 114.554 -0.966 0.000 2.949 154 T HA 0.426 4.776 4.350 -0.000 0.000 0.300 154 T C -1.359 172.944 174.700 -0.663 0.000 0.988 154 T CA -0.397 61.429 62.100 -0.458 0.000 0.993 154 T CB 0.023 68.804 68.868 -0.145 0.000 0.984 154 T HN 0.345 nan 8.240 nan 0.000 0.442 155 F N 3.030 122.899 119.950 -0.135 0.000 2.427 155 F HA 0.529 5.056 4.527 -0.000 0.000 0.352 155 F C 0.555 176.331 175.800 -0.039 0.000 1.100 155 F CA -0.605 57.400 58.000 0.008 0.000 1.191 155 F CB 0.612 39.687 39.000 0.126 0.000 1.128 155 F HN 0.361 nan 8.300 nan 0.000 0.533 156 I N 2.177 122.830 120.570 0.137 0.000 2.797 156 I HA 0.243 4.413 4.170 -0.000 0.000 0.307 156 I C -0.298 175.884 176.117 0.108 0.000 1.033 156 I CA -0.637 60.709 61.300 0.078 0.000 1.071 156 I CB 1.530 39.536 38.000 0.011 0.000 1.255 156 I HN 0.712 nan 8.210 nan 0.000 0.445 157 E N 4.406 124.655 120.200 0.082 0.000 2.252 157 E HA -0.226 4.124 4.350 -0.000 0.000 0.218 157 E C -0.504 176.170 176.600 0.122 0.000 1.253 157 E CA 0.236 56.690 56.400 0.090 0.000 0.705 157 E CB -1.537 28.212 29.700 0.081 0.000 1.172 157 E HN 0.482 nan 8.360 nan 0.000 0.369 158 I N -2.087 118.561 120.570 0.130 0.000 2.472 158 I HA 0.456 4.626 4.170 -0.000 0.000 0.290 158 I C -1.578 174.692 176.117 0.255 0.000 1.016 158 I CA -2.328 59.083 61.300 0.184 0.000 1.348 158 I CB 0.585 38.641 38.000 0.092 0.000 1.417 158 I HN -0.215 nan 8.210 nan 0.000 0.521 159 P HA -0.004 nan 4.420 nan 0.000 0.267 159 P C -0.137 177.350 177.300 0.312 0.000 1.200 159 P CA -0.044 63.195 63.100 0.232 0.000 0.772 159 P CB 1.258 33.047 31.700 0.150 0.000 0.855 160 V N -0.830 119.185 119.914 0.169 0.000 2.719 160 V HA 0.181 4.301 4.120 -0.000 0.000 0.330 160 V C 0.599 176.713 176.094 0.033 0.000 1.224 160 V CA -0.309 62.090 62.300 0.165 0.000 1.314 160 V CB -0.642 31.302 31.823 0.203 0.000 1.416 160 V HN 0.512 nan 8.190 nan 0.000 0.651 161 C N 1.251 120.519 119.300 -0.053 0.000 2.674 161 C HA 0.380 4.840 4.460 -0.000 0.000 0.276 161 C C 1.092 176.010 174.990 -0.119 0.000 1.300 161 C CA 0.875 59.851 59.018 -0.071 0.000 1.732 161 C CB -0.750 26.946 27.740 -0.073 0.000 2.076 161 C HN 0.948 nan 8.230 nan 0.000 0.548 162 E N 0.623 120.692 120.200 -0.219 0.000 2.446 162 E HA 0.492 4.842 4.350 -0.000 0.000 0.276 162 E C -3.212 173.192 176.600 -0.326 0.000 0.969 162 E CA -1.937 54.316 56.400 -0.244 0.000 0.800 162 E CB 0.557 30.092 29.700 -0.275 0.000 1.341 162 E HN -0.152 nan 8.360 nan 0.000 0.460 163 P HA 0.029 nan 4.420 nan 0.000 0.268 163 P C -1.374 175.785 177.300 -0.235 0.000 1.205 163 P CA 0.062 63.070 63.100 -0.153 0.000 0.771 163 P CB 0.260 31.897 31.700 -0.104 0.000 0.858 164 W N 3.140 124.466 121.300 0.043 0.000 2.469 164 W HA 0.396 5.056 4.660 -0.000 0.000 0.320 164 W C 0.485 177.025 176.519 0.034 0.000 1.086 164 W CA -0.539 56.846 57.345 0.066 0.000 1.211 164 W CB 1.098 30.652 29.460 0.157 0.000 1.298 164 W HN 0.015 nan 8.180 nan 0.000 0.525 165 R N 3.041 123.713 120.500 0.286 0.000 2.494 165 R HA 0.381 4.721 4.340 -0.000 0.000 0.305 165 R C -2.598 173.831 176.300 0.215 0.000 0.959 165 R CA -2.485 53.694 56.100 0.132 0.000 0.864 165 R CB 1.035 31.397 30.300 0.102 0.000 1.159 165 R HN 0.100 nan 8.270 nan 0.000 0.446 166 P HA -0.011 nan 4.420 nan 0.000 0.264 166 P C -0.817 176.533 177.300 0.084 0.000 1.193 166 P CA 0.350 63.489 63.100 0.065 0.000 0.763 166 P CB 0.211 31.806 31.700 -0.174 0.000 0.810 167 F N 5.133 124.961 119.950 -0.204 0.000 2.480 167 F HA 0.681 5.208 4.527 -0.000 0.000 0.329 167 F C -1.076 174.447 175.800 -0.462 0.000 1.091 167 F CA -0.482 57.448 58.000 -0.117 0.000 0.972 167 F CB 0.823 39.918 39.000 0.159 0.000 1.150 167 F HN 0.176 nan 8.300 nan 0.000 0.467 168 F N 3.137 122.794 119.950 -0.488 0.000 2.613 168 F HA 0.815 5.342 4.527 -0.000 0.000 0.310 168 F C -0.520 174.952 175.800 -0.547 0.000 1.085 168 F CA -0.912 56.963 58.000 -0.209 0.000 0.945 168 F CB 1.887 40.960 39.000 0.122 0.000 1.298 168 F HN 0.644 nan 8.300 nan 0.000 0.455 169 A N 1.426 124.357 122.820 0.185 0.000 2.589 169 A HA 0.730 5.050 4.320 -0.000 0.000 0.296 169 A C -2.053 175.804 177.584 0.455 0.000 1.062 169 A CA -0.447 51.687 52.037 0.161 0.000 0.686 169 A CB 1.922 20.948 19.000 0.042 0.000 1.282 169 A HN 0.967 nan 8.150 nan 0.000 0.404 170 H N 1.311 120.539 119.070 0.263 0.000 3.094 170 H HA 0.582 5.138 4.556 -0.000 0.000 0.346 170 H C -1.999 173.381 175.328 0.087 0.000 1.238 170 H CA -0.315 55.820 56.048 0.144 0.000 1.209 170 H CB 1.731 31.413 29.762 -0.133 0.000 1.911 170 H HN 0.800 nan 8.280 nan 0.000 0.540 171 K N 4.093 124.157 120.400 -0.561 0.000 2.513 171 K HA 0.307 4.627 4.320 -0.000 0.000 0.251 171 K C -0.455 175.857 176.600 -0.480 0.000 0.939 171 K CA -0.832 55.253 56.287 -0.337 0.000 0.793 171 K CB 1.907 34.314 32.500 -0.156 0.000 1.241 171 K HN 0.781 nan 8.250 nan 0.000 0.431 172 R N 1.768 122.144 120.500 -0.206 0.000 2.641 172 R HA 0.205 4.545 4.340 -0.000 0.000 0.269 172 R C 0.724 176.976 176.300 -0.081 0.000 1.074 172 R CA 0.259 56.304 56.100 -0.092 0.000 1.133 172 R CB 0.446 30.768 30.300 0.037 0.000 1.029 172 R HN 0.740 nan 8.270 nan 0.000 0.488 173 G N 0.305 109.076 108.800 -0.049 0.000 2.551 173 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.216 173 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.216 173 G C 0.067 174.951 174.900 -0.026 0.000 1.137 173 G CA 0.606 45.681 45.100 -0.042 0.000 0.798 173 G HN 0.857 nan 8.290 nan 0.000 0.536 174 S N -2.655 113.037 115.700 -0.012 0.000 2.643 174 S HA 0.236 4.706 4.470 -0.000 0.000 0.266 174 S C 0.418 175.020 174.600 0.004 0.000 1.130 174 S CA -0.168 58.028 58.200 -0.007 0.000 0.817 174 S CB 0.996 64.193 63.200 -0.005 0.000 1.107 174 S HN -0.013 nan 8.310 nan 0.000 0.471 175 Q N -0.082 119.721 119.800 0.004 0.000 2.197 175 Q HA -0.170 4.170 4.340 -0.000 0.000 0.207 175 Q C 0.488 176.496 176.000 0.014 0.000 0.984 175 Q CA 2.261 58.071 55.803 0.011 0.000 0.869 175 Q CB -0.236 28.506 28.738 0.008 0.000 0.906 175 Q HN 0.691 nan 8.270 nan 0.000 0.426 176 D N 0.249 120.655 120.400 0.011 0.000 2.305 176 D HA -0.047 4.593 4.640 -0.000 0.000 0.206 176 D C -0.120 176.189 176.300 0.015 0.000 0.974 176 D CA 0.242 54.248 54.000 0.011 0.000 0.871 176 D CB -0.275 40.530 40.800 0.008 0.000 0.947 176 D HN 0.179 nan 8.370 nan 0.000 0.516 177 D N 1.000 121.411 120.400 0.018 0.000 2.586 177 D HA -0.103 4.537 4.640 -0.000 0.000 0.234 177 D C 0.697 177.017 176.300 0.033 0.000 1.132 177 D CA 0.578 54.595 54.000 0.028 0.000 0.860 177 D CB 0.640 41.459 40.800 0.033 0.000 1.159 177 D HN -0.083 nan 8.370 nan 0.000 0.490 178 Q N 1.372 121.189 119.800 0.029 0.000 2.171 178 Q HA 0.069 4.409 4.340 -0.000 0.000 0.218 178 Q C 0.206 176.212 176.000 0.009 0.000 0.822 178 Q CA -0.112 55.700 55.803 0.016 0.000 0.987 178 Q CB 0.178 28.920 28.738 0.007 0.000 1.144 178 Q HN 0.564 nan 8.270 nan 0.000 0.494 179 S N 1.253 116.976 115.700 0.040 0.000 2.579 179 S HA 0.487 4.957 4.470 -0.000 0.000 0.275 179 S C 0.540 175.102 174.600 -0.062 0.000 1.345 179 S CA -0.473 57.749 58.200 0.037 0.000 1.031 179 S CB 0.612 63.888 63.200 0.127 0.000 0.892 179 S HN 0.333 nan 8.310 nan 0.000 0.529 180 I N -1.928 118.541 120.570 -0.167 0.000 3.195 180 I HA 0.717 4.887 4.170 -0.000 0.000 0.313 180 I C -1.909 173.965 176.117 -0.405 0.000 1.237 180 I CA -1.589 59.463 61.300 -0.413 0.000 0.963 180 I CB 1.681 39.518 38.000 -0.272 0.000 1.278 180 I HN 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0.072 0.000 1.420 184 C CA -0.212 58.858 59.018 0.086 0.000 1.643 184 C CB -0.490 27.319 27.740 0.116 0.000 2.528 184 C HN 0.908 nan 8.230 nan 0.000 0.606 185 S N 1.917 117.647 115.700 0.050 0.000 2.507 185 S HA -0.081 4.389 4.470 -0.000 0.000 0.235 185 S C 0.922 175.552 174.600 0.050 0.000 0.988 185 S CA 0.641 58.862 58.200 0.034 0.000 0.944 185 S CB -0.473 62.742 63.200 0.026 0.000 0.762 185 S HN 1.454 nan 8.310 nan 0.000 0.526 186 V N 2.425 122.385 119.914 0.076 0.000 5.849 186 V HA -0.204 3.916 4.120 -0.000 0.000 0.215 186 V C -0.158 175.972 176.094 0.059 0.000 0.710 186 V CA 0.043 62.393 62.300 0.083 0.000 0.745 186 V CB -1.675 30.218 31.823 0.117 0.000 0.802 186 V HN 0.432 nan 8.190 nan 0.000 0.412 187 I N 5.470 126.068 120.570 0.046 0.000 2.970 187 I HA 0.461 4.631 4.170 -0.000 0.000 0.310 187 I C 0.898 177.034 176.117 0.032 0.000 1.010 187 I CA -0.428 60.892 61.300 0.034 0.000 1.228 187 I CB 1.257 39.272 38.000 0.025 0.000 1.433 187 I HN 0.670 nan 8.210 nan 0.000 0.573 188 N N 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