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 1k83_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLXXXXXXXX XXXXTRSWRP PQAGDRSLAD DYDYVMYGTA DATA SEQUENCE YKFEEVSKDL IAVYYSFGGL LMRLEGNYRN LNNLKQENAY LLIRR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.597 174.600 -0.005 0.000 1.055 2 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 2 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 3 N N 0.122 118.819 118.700 -0.006 0.000 3.644 3 N HA 0.486 5.226 4.740 0.000 0.000 0.259 3 N C -1.899 173.620 175.510 0.015 0.000 1.323 3 N CA -0.355 52.703 53.050 0.012 0.000 0.772 3 N CB 1.445 39.946 38.487 0.024 0.000 1.574 3 N HN 0.598 nan 8.380 nan 0.000 0.387 4 T N 0.778 115.356 114.554 0.041 0.000 3.128 4 T HA 0.396 4.746 4.350 0.000 0.000 0.363 4 T C 0.303 175.062 174.700 0.098 0.000 1.610 4 T CA -0.449 61.685 62.100 0.058 0.000 1.126 4 T CB 1.150 70.051 68.868 0.054 0.000 1.416 4 T HN 0.366 nan 8.240 nan 0.000 0.480 5 L N 0.789 122.097 121.223 0.141 0.000 2.730 5 L HA 0.583 4.923 4.340 0.000 0.000 0.236 5 L C -0.299 176.765 176.870 0.323 0.000 1.061 5 L CA 0.163 55.123 54.840 0.201 0.000 0.898 5 L CB 0.568 42.748 42.059 0.201 0.000 1.270 5 L HN 0.503 nan 8.230 nan 0.000 0.500 6 F N -0.023 119.997 119.950 0.116 0.000 2.626 6 F HA 0.636 5.163 4.527 0.000 0.000 0.311 6 F C -1.635 174.252 175.800 0.145 0.000 1.088 6 F CA -0.932 57.156 58.000 0.148 0.000 0.949 6 F CB 1.969 41.073 39.000 0.174 0.000 1.322 6 F HN -0.254 nan 8.300 nan 0.000 0.461 7 D N 2.537 122.388 120.400 -0.916 0.000 2.769 7 D HA 0.388 5.028 4.640 0.000 0.000 0.219 7 D C -2.094 173.753 176.300 -0.756 0.000 1.245 7 D CA 0.041 53.702 54.000 -0.566 0.000 0.801 7 D CB 2.404 43.077 40.800 -0.211 0.000 1.598 7 D HN 0.709 nan 8.370 nan 0.000 0.485 8 D N 0.743 120.934 120.400 -0.347 0.000 3.064 8 D HA 0.277 4.917 4.640 0.000 0.000 0.288 8 D C -1.489 174.805 176.300 -0.010 0.000 1.140 8 D CA -0.450 53.407 54.000 -0.238 0.000 0.725 8 D CB 0.708 41.291 40.800 -0.362 0.000 1.295 8 D HN 0.259 nan 8.370 nan 0.000 0.448 9 I N 1.748 122.249 120.570 -0.114 0.000 2.474 9 I HA 0.517 4.687 4.170 0.000 0.000 0.294 9 I C -0.694 175.359 176.117 -0.107 0.000 1.005 9 I CA -0.691 60.633 61.300 0.040 0.000 1.113 9 I CB 1.157 39.166 38.000 0.014 0.000 1.289 9 I HN 0.202 nan 8.210 nan 0.000 0.436 10 F N 2.771 122.761 119.950 0.068 0.000 2.492 10 F HA 0.405 4.932 4.527 0.000 0.000 0.327 10 F C 0.304 176.135 175.800 0.052 0.000 1.079 10 F CA -0.856 57.187 58.000 0.071 0.000 0.967 10 F CB 1.422 40.476 39.000 0.090 0.000 1.169 10 F HN 0.331 nan 8.300 nan 0.000 0.472 11 Q N 2.057 121.975 119.800 0.198 0.000 2.456 11 Q HA 0.388 4.728 4.340 0.000 0.000 0.234 11 Q C -1.274 174.803 176.000 0.129 0.000 1.061 11 Q CA -0.298 55.578 55.803 0.121 0.000 0.896 11 Q CB 0.694 29.471 28.738 0.067 0.000 1.233 11 Q HN 0.516 nan 8.270 nan 0.000 0.506 12 V N 4.182 124.162 119.914 0.109 0.000 2.442 12 V HA -0.037 4.083 4.120 0.000 0.000 0.272 12 V C 1.189 177.316 176.094 0.055 0.000 0.989 12 V CA 1.188 63.535 62.300 0.078 0.000 1.123 12 V CB -0.246 31.605 31.823 0.047 0.000 1.008 12 V HN 0.936 nan 8.190 nan 0.000 0.469 13 S N 2.769 118.504 115.700 0.059 0.000 2.575 13 S HA 0.242 4.712 4.470 0.000 0.000 0.215 13 S C 0.349 174.969 174.600 0.032 0.000 0.966 13 S CA -0.030 58.197 58.200 0.044 0.000 0.911 13 S CB 0.128 63.357 63.200 0.049 0.000 0.780 13 S HN 0.828 nan 8.310 nan 0.000 0.514 14 E N -0.535 119.682 120.200 0.030 0.000 2.745 14 E HA 0.312 4.662 4.350 0.000 0.000 0.306 14 E C -2.297 174.314 176.600 0.019 0.000 1.090 14 E CA -0.411 56.003 56.400 0.022 0.000 0.893 14 E CB 1.650 31.365 29.700 0.024 0.000 1.205 14 E HN 0.068 nan 8.360 nan 0.000 0.438 15 V N 3.449 123.372 119.914 0.014 0.000 2.376 15 V HA 0.323 4.443 4.120 0.000 0.000 0.287 15 V C -0.876 175.230 176.094 0.021 0.000 1.015 15 V CA -0.616 61.691 62.300 0.012 0.000 0.834 15 V CB 1.615 33.438 31.823 -0.000 0.000 1.001 15 V HN 0.625 nan 8.190 nan 0.000 0.428 16 D N 7.230 127.649 120.400 0.032 0.000 2.303 16 D HA 0.469 5.109 4.640 0.000 0.000 0.236 16 D C -1.401 174.939 176.300 0.067 0.000 1.068 16 D CA -1.938 52.087 54.000 0.043 0.000 0.830 16 D CB 2.620 43.447 40.800 0.045 0.000 1.109 16 D HN 0.241 nan 8.370 nan 0.000 0.496 17 P HA 0.142 nan 4.420 nan 0.000 0.222 17 P C 0.466 177.848 177.300 0.136 0.000 1.157 17 P CA 0.154 63.314 63.100 0.101 0.000 0.816 17 P CB 0.094 31.834 31.700 0.067 0.000 0.813 18 G N 3.498 112.334 108.800 0.061 0.000 2.193 18 G HA2 -0.283 3.677 3.960 0.000 0.000 0.232 18 G HA3 -0.283 3.677 3.960 0.000 0.000 0.232 18 G C 0.543 175.354 174.900 -0.149 0.000 0.628 18 G CA 0.151 45.243 45.100 -0.013 0.000 1.056 18 G HN 0.175 nan 8.290 nan 0.000 0.328 19 R N -1.047 119.375 120.500 -0.129 0.000 3.992 19 R HA -0.255 4.085 4.340 0.000 0.000 0.338 19 R C 0.655 176.848 176.300 -0.179 0.000 1.254 19 R CA 2.026 58.021 56.100 -0.176 0.000 1.112 19 R CB -1.835 28.321 30.300 -0.241 0.000 1.531 19 R HN 0.760 nan 8.270 nan 0.000 0.575 20 Y N -0.594 119.712 120.300 0.010 0.000 2.374 20 Y HA 0.240 4.790 4.550 -0.000 0.000 0.322 20 Y C 1.773 177.681 175.900 0.013 0.000 1.275 20 Y CA -0.684 57.423 58.100 0.013 0.000 1.307 20 Y CB 0.715 39.185 38.460 0.017 0.000 1.282 20 Y HN -0.131 nan 8.280 nan 0.000 0.509 21 N N 0.090 118.914 118.700 0.207 0.000 2.210 21 N HA 0.088 4.828 4.740 0.000 0.000 0.203 21 N C 0.138 175.698 175.510 0.084 0.000 1.175 21 N CA 0.307 53.423 53.050 0.111 0.000 0.894 21 N CB 0.698 39.233 38.487 0.080 0.000 1.041 21 N HN 0.597 nan 8.380 nan 0.000 0.506 22 K N 0.154 120.602 120.400 0.081 0.000 2.481 22 K HA 0.297 4.617 4.320 0.000 0.000 0.210 22 K C -0.351 176.265 176.600 0.026 0.000 1.161 22 K CA 0.161 56.475 56.287 0.046 0.000 1.023 22 K CB 2.174 34.692 32.500 0.030 0.000 0.971 22 K HN -0.182 nan 8.250 nan 0.000 0.577 23 V N 1.080 120.999 119.914 0.008 0.000 2.735 23 V HA 0.373 4.493 4.120 0.000 0.000 0.310 23 V C -0.754 175.355 176.094 0.025 0.000 1.061 23 V CA -0.865 61.407 62.300 -0.045 0.000 0.913 23 V CB 2.079 33.757 31.823 -0.242 0.000 1.005 23 V HN 0.142 nan 8.190 nan 0.000 0.428 24 C N 3.206 122.519 119.300 0.022 0.000 2.797 24 C HA 0.639 5.099 4.460 0.000 0.000 0.306 24 C C -0.041 174.967 174.990 0.030 0.000 1.207 24 C CA -0.970 58.078 59.018 0.051 0.000 1.507 24 C CB 2.071 29.832 27.740 0.036 0.000 2.028 24 C HN 0.973 nan 8.230 nan 0.000 0.475 25 R N 2.232 122.763 120.500 0.052 0.000 2.229 25 R HA 0.719 5.059 4.340 0.000 0.000 0.332 25 R C -1.135 175.178 176.300 0.023 0.000 0.989 25 R CA -0.177 55.947 56.100 0.039 0.000 0.842 25 R CB 0.291 30.631 30.300 0.067 0.000 1.119 25 R HN 0.728 nan 8.270 nan 0.000 0.456 26 I N 2.811 123.382 120.570 0.001 0.000 2.498 26 I HA 0.272 4.442 4.170 0.000 0.000 0.301 26 I C -0.156 175.962 176.117 0.003 0.000 0.984 26 I CA -0.529 60.769 61.300 -0.003 0.000 1.204 26 I CB 1.931 39.916 38.000 -0.025 0.000 1.362 26 I HN 0.625 nan 8.210 nan 0.000 0.471 27 E N 4.561 124.773 120.200 0.021 0.000 2.279 27 E HA 0.639 4.989 4.350 0.000 0.000 0.252 27 E C -1.460 175.180 176.600 0.067 0.000 0.894 27 E CA -0.506 55.916 56.400 0.036 0.000 0.785 27 E CB 1.471 31.194 29.700 0.038 0.000 1.237 27 E HN 0.704 nan 8.360 nan 0.000 0.418 28 A N 2.752 125.636 122.820 0.106 0.000 2.350 28 A HA 0.852 5.172 4.320 0.000 0.000 0.324 28 A C -0.427 177.349 177.584 0.320 0.000 1.118 28 A CA -0.362 51.794 52.037 0.197 0.000 0.783 28 A CB 1.490 20.634 19.000 0.239 0.000 1.236 28 A HN 0.640 nan 8.150 nan 0.000 0.457 29 A N 0.978 123.933 122.820 0.226 0.000 2.271 29 A HA 0.679 4.999 4.320 0.000 0.000 0.288 29 A C 0.630 178.257 177.584 0.072 0.000 1.094 29 A CA 0.148 52.283 52.037 0.164 0.000 0.828 29 A CB 0.416 19.463 19.000 0.079 0.000 1.091 29 A HN 1.524 nan 8.150 nan 0.000 0.493 30 S N -0.028 115.618 115.700 -0.090 0.000 2.525 30 S HA 0.488 4.958 4.470 0.000 0.000 0.278 30 S C 0.343 174.812 174.600 -0.219 0.000 1.234 30 S CA -0.390 57.570 58.200 -0.400 0.000 1.058 30 S CB 0.269 63.251 63.200 -0.364 0.000 0.983 30 S HN 0.761 nan 8.310 nan 0.000 0.495 31 T N 4.541 118.946 114.554 -0.247 0.000 2.860 31 T HA 0.438 4.788 4.350 0.000 0.000 0.299 31 T C 0.742 175.362 174.700 -0.133 0.000 1.045 31 T CA 0.459 62.476 62.100 -0.137 0.000 1.071 31 T CB 0.414 69.211 68.868 -0.117 0.000 0.985 31 T HN 1.038 nan 8.240 nan 0.000 0.537 32 T N 1.247 115.748 114.554 -0.089 0.000 14.184 32 T HA -0.228 4.122 4.350 0.000 0.000 0.419 32 T C 0.098 174.761 174.700 -0.062 0.000 1.441 32 T CA 0.221 62.272 62.100 -0.080 0.000 2.331 32 T CB -1.167 67.636 68.868 -0.108 0.000 2.757 32 T HN 0.783 nan 8.240 nan 0.000 0.235 33 Q N 2.720 122.481 119.800 -0.064 0.000 2.339 33 Q HA 0.051 4.391 4.340 0.000 0.000 0.308 33 Q C 0.687 176.692 176.000 0.009 0.000 1.097 33 Q CA 0.338 56.129 55.803 -0.021 0.000 1.007 33 Q CB 0.149 28.881 28.738 -0.011 0.000 1.051 33 Q HN 0.432 nan 8.270 nan 0.000 0.381 34 D N 2.791 123.201 120.400 0.017 0.000 2.378 34 D HA -0.136 4.504 4.640 0.000 0.000 0.222 34 D C 0.990 177.320 176.300 0.049 0.000 0.980 34 D CA 0.933 54.948 54.000 0.025 0.000 0.907 34 D CB 0.389 41.200 40.800 0.019 0.000 0.899 34 D HN 0.605 nan 8.370 nan 0.000 0.527 35 Q N 0.415 120.261 119.800 0.076 0.000 1.896 35 Q HA -0.046 4.294 4.340 0.000 0.000 0.205 35 Q C 1.369 177.437 176.000 0.114 0.000 0.978 35 Q CA 0.296 56.158 55.803 0.099 0.000 0.850 35 Q CB -0.510 28.316 28.738 0.146 0.000 0.908 35 Q HN 0.217 nan 8.270 nan 0.000 0.431 36 C N 3.006 122.416 119.300 0.183 0.000 1.986 36 C HA -0.070 4.390 4.460 0.000 0.000 0.404 36 C C 0.190 175.298 174.990 0.196 0.000 1.551 36 C CA 0.537 59.685 59.018 0.218 0.000 1.457 36 C CB -1.271 26.675 27.740 0.344 0.000 2.639 36 C HN 0.260 nan 8.230 nan 0.000 0.590 37 K N 3.150 123.674 120.400 0.207 0.000 2.372 37 K HA 0.892 5.212 4.320 0.000 0.000 0.251 37 K C -1.357 175.403 176.600 0.266 0.000 1.055 37 K CA -0.926 55.503 56.287 0.236 0.000 0.879 37 K CB 1.641 34.211 32.500 0.118 0.000 1.384 37 K HN 0.512 nan 8.250 nan 0.000 0.465 38 L N -0.057 121.277 121.223 0.184 0.000 2.549 38 L HA 0.382 4.722 4.340 0.000 0.000 0.259 38 L C -1.818 175.045 176.870 -0.011 0.000 0.934 38 L CA 0.084 54.937 54.840 0.021 0.000 0.865 38 L CB 2.381 44.317 42.059 -0.205 0.000 1.352 38 L HN 0.554 nan 8.230 nan 0.000 0.410 39 T N 5.386 119.916 114.554 -0.039 0.000 2.847 39 T HA 0.762 5.112 4.350 0.000 0.000 0.291 39 T C -1.444 173.248 174.700 -0.013 0.000 0.998 39 T CA -0.244 61.847 62.100 -0.015 0.000 0.967 39 T CB 1.161 70.028 68.868 -0.001 0.000 0.954 39 T HN 0.574 nan 8.240 nan 0.000 0.441 40 L N 2.678 123.889 121.223 -0.020 0.000 2.445 40 L HA 0.600 4.940 4.340 0.000 0.000 0.262 40 L C -1.472 175.386 176.870 -0.019 0.000 0.974 40 L CA -0.484 54.346 54.840 -0.016 0.000 0.822 40 L CB 2.180 44.184 42.059 -0.092 0.000 1.339 40 L HN 0.447 nan 8.230 nan 0.000 0.409 41 D N 4.637 125.042 120.400 0.010 0.000 2.210 41 D HA 0.550 5.190 4.640 0.000 0.000 0.249 41 D C -0.671 175.594 176.300 -0.059 0.000 1.078 41 D CA 0.325 54.322 54.000 -0.004 0.000 0.875 41 D CB 1.858 42.677 40.800 0.033 0.000 1.175 41 D HN 0.433 nan 8.370 nan 0.000 0.440 42 I N 1.938 122.474 120.570 -0.056 0.000 2.610 42 I HA 0.034 4.204 4.170 0.000 0.000 0.289 42 I C 0.023 176.183 176.117 0.072 0.000 1.163 42 I CA -0.808 60.450 61.300 -0.071 0.000 1.044 42 I CB 2.182 40.027 38.000 -0.260 0.000 1.251 42 I HN 0.120 nan 8.210 nan 0.000 0.424 43 N N 5.473 124.319 118.700 0.243 0.000 2.416 43 N HA 0.014 4.754 4.740 0.000 0.000 0.291 43 N C 0.933 176.577 175.510 0.223 0.000 1.257 43 N CA 0.335 53.499 53.050 0.190 0.000 1.043 43 N CB 0.861 39.449 38.487 0.169 0.000 1.441 43 N HN 0.467 nan 8.380 nan 0.000 0.490 44 V N 3.508 123.496 119.914 0.122 0.000 2.324 44 V HA -0.259 3.861 4.120 0.000 0.000 0.250 44 V C 2.132 178.288 176.094 0.102 0.000 1.060 44 V CA 1.670 64.028 62.300 0.096 0.000 1.042 44 V CB -0.418 31.430 31.823 0.042 0.000 0.650 44 V HN 0.648 nan 8.190 nan 0.000 0.450 45 E N -0.171 120.080 120.200 0.085 0.000 2.187 45 E HA -0.244 4.106 4.350 0.000 0.000 0.199 45 E C 1.868 178.524 176.600 0.093 0.000 1.004 45 E CA 1.495 57.938 56.400 0.071 0.000 0.813 45 E CB -0.164 29.568 29.700 0.054 0.000 0.736 45 E HN 0.574 nan 8.360 nan 0.000 0.468 46 L N -1.229 120.082 121.223 0.145 0.000 2.640 46 L HA 0.184 4.524 4.340 0.000 0.000 0.230 46 L C 0.344 177.412 176.870 0.328 0.000 1.123 46 L CA -0.194 54.747 54.840 0.168 0.000 0.900 46 L CB 0.560 42.673 42.059 0.091 0.000 1.146 46 L HN -0.003 nan 8.230 nan 0.000 0.484 47 F N 0.823 120.866 119.950 0.155 0.000 3.092 47 F HA 0.366 4.893 4.527 -0.000 0.000 0.431 47 F C -2.768 173.079 175.800 0.078 0.000 1.096 47 F CA -1.641 56.459 58.000 0.167 0.000 1.220 47 F CB 0.314 39.550 39.000 0.393 0.000 2.714 47 F HN -0.193 nan 8.300 nan 0.000 0.590 48 P HA 0.168 nan 4.420 nan 0.000 0.267 48 P C -0.942 176.136 177.300 -0.371 0.000 1.195 48 P CA 0.257 63.247 63.100 -0.183 0.000 0.773 48 P CB 0.911 32.539 31.700 -0.120 0.000 0.837 49 V N 0.588 120.368 119.914 -0.222 0.000 3.012 49 V HA 0.758 4.878 4.120 0.000 0.000 0.307 49 V C -0.272 175.757 176.094 -0.108 0.000 1.166 49 V CA -0.660 61.514 62.300 -0.210 0.000 0.974 49 V CB 2.109 33.835 31.823 -0.162 0.000 1.040 49 V HN 0.742 nan 8.190 nan 0.000 0.428 50 A N 1.957 124.726 122.820 -0.086 0.000 2.485 50 A HA 1.021 5.341 4.320 0.000 0.000 0.292 50 A C 0.056 177.625 177.584 -0.025 0.000 1.147 50 A CA -0.159 51.850 52.037 -0.047 0.000 0.750 50 A CB 1.532 20.505 19.000 -0.045 0.000 1.331 50 A HN 1.761 nan 8.150 nan 0.000 0.419 51 A N -0.436 122.377 122.820 -0.011 0.000 2.482 51 A HA 0.370 4.690 4.320 0.000 0.000 0.249 51 A C 0.806 178.393 177.584 0.005 0.000 1.114 51 A CA 0.931 52.969 52.037 0.002 0.000 0.797 51 A CB -0.480 18.523 19.000 0.005 0.000 1.067 51 A HN 1.211 nan 8.150 nan 0.000 0.514 52 Q N -0.834 118.975 119.800 0.016 0.000 2.363 52 Q HA -0.230 4.110 4.340 0.000 0.000 0.253 52 Q C -0.297 175.715 176.000 0.019 0.000 1.031 52 Q CA 1.338 57.152 55.803 0.019 0.000 1.048 52 Q CB -1.090 27.656 28.738 0.012 0.000 1.545 52 Q HN 0.807 nan 8.270 nan 0.000 0.546 53 D N -0.092 120.319 120.400 0.019 0.000 2.414 53 D HA 0.245 4.885 4.640 0.000 0.000 0.251 53 D C 0.294 176.624 176.300 0.051 0.000 1.252 53 D CA 0.319 54.331 54.000 0.019 0.000 0.999 53 D CB 0.880 41.677 40.800 -0.005 0.000 1.093 53 D HN 0.163 nan 8.370 nan 0.000 0.515 54 S N 0.476 116.214 115.700 0.062 0.000 2.620 54 S HA 0.478 4.948 4.470 0.000 0.000 0.244 54 S C -0.365 174.312 174.600 0.129 0.000 1.192 54 S CA -0.852 57.404 58.200 0.093 0.000 1.148 54 S CB 0.177 63.415 63.200 0.063 0.000 1.106 54 S HN 0.240 nan 8.310 nan 0.000 0.474 55 L N 2.174 123.508 121.223 0.185 0.000 2.360 55 L HA 0.606 4.946 4.340 0.000 0.000 0.271 55 L C 0.204 177.229 176.870 0.259 0.000 1.057 55 L CA -0.563 54.409 54.840 0.221 0.000 0.803 55 L CB 1.443 43.630 42.059 0.213 0.000 1.207 55 L HN 0.500 nan 8.230 nan 0.000 0.445 56 T N 1.762 116.454 114.554 0.229 0.000 2.749 56 T HA 0.445 4.795 4.350 0.000 0.000 0.287 56 T C -0.281 174.571 174.700 0.253 0.000 0.970 56 T CA -0.406 61.832 62.100 0.231 0.000 0.980 56 T CB 1.273 70.242 68.868 0.168 0.000 0.924 56 T HN 0.207 nan 8.240 nan 0.000 0.456 57 V N 4.431 124.527 119.914 0.302 0.000 2.350 57 V HA 0.428 4.548 4.120 0.000 0.000 0.285 57 V C 0.171 176.398 176.094 0.222 0.000 1.014 57 V CA -0.701 61.730 62.300 0.218 0.000 0.831 57 V CB 1.346 33.230 31.823 0.103 0.000 1.000 57 V HN 0.938 nan 8.190 nan 0.000 0.433 58 T N 5.976 120.607 114.554 0.129 0.000 2.792 58 T HA 0.576 4.926 4.350 0.000 0.000 0.280 58 T C 1.007 175.747 174.700 0.067 0.000 0.990 58 T CA -0.272 61.886 62.100 0.097 0.000 0.960 58 T CB 1.862 70.763 68.868 0.054 0.000 0.939 58 T HN 0.331 nan 8.240 nan 0.000 0.439 59 I N 1.964 122.648 120.570 0.190 0.000 2.558 59 I HA 0.314 4.484 4.170 0.000 0.000 0.229 59 I C 1.481 177.650 176.117 0.086 0.000 1.060 59 I CA 0.552 61.931 61.300 0.133 0.000 1.396 59 I CB -0.441 37.674 38.000 0.191 0.000 1.207 59 I HN 0.871 nan 8.210 nan 0.000 0.423 60 A N 0.657 123.544 122.820 0.111 0.000 6.624 60 A HA -0.183 4.137 4.320 0.000 0.000 0.226 60 A C 0.551 178.181 177.584 0.077 0.000 2.318 60 A CA 0.417 52.491 52.037 0.062 0.000 0.686 60 A CB -1.476 17.516 19.000 -0.015 0.000 0.893 60 A HN 1.039 nan 8.150 nan 0.000 0.362 61 S N -2.068 113.636 115.700 0.008 0.000 2.952 61 S HA 0.578 5.048 4.470 0.000 0.000 0.238 61 S C -0.161 174.369 174.600 -0.118 0.000 0.780 61 S CA 1.161 59.382 58.200 0.035 0.000 1.150 61 S CB -0.823 62.444 63.200 0.112 0.000 1.320 61 S HN 2.612 nan 8.310 nan 0.000 0.540 62 S N 0.556 116.092 115.700 -0.274 0.000 2.776 62 S HA 0.808 5.278 4.470 0.000 0.000 0.292 62 S C -0.110 174.262 174.600 -0.380 0.000 1.187 62 S CA -1.098 56.935 58.200 -0.278 0.000 0.834 62 S CB 0.117 63.241 63.200 -0.126 0.000 1.199 62 S HN 0.543 nan 8.310 nan 0.000 0.514 77 R N 1.601 122.150 120.500 0.082 0.000 1.113 77 R HA -0.095 4.245 4.340 0.000 0.000 0.421 77 R C 0.368 176.732 176.300 0.108 0.000 1.359 77 R CA 0.490 56.636 56.100 0.077 0.000 1.299 77 R CB -1.003 29.334 30.300 0.062 0.000 3.643 77 R HN 0.627 nan 8.270 nan 0.000 0.496 78 S N 1.619 117.380 115.700 0.101 0.000 2.592 78 S HA 0.203 4.673 4.470 0.000 0.000 0.256 78 S C 0.017 174.744 174.600 0.211 0.000 1.369 78 S CA -0.252 58.034 58.200 0.144 0.000 0.984 78 S CB 0.628 63.895 63.200 0.113 0.000 0.919 78 S HN 0.508 nan 8.310 nan 0.000 0.576 79 W N 0.954 122.270 121.300 0.026 0.000 2.496 79 W HA 0.580 5.240 4.660 -0.000 0.000 0.327 79 W C -0.016 176.512 176.519 0.016 0.000 1.086 79 W CA -0.987 56.373 57.345 0.024 0.000 1.222 79 W CB 1.044 30.522 29.460 0.030 0.000 1.304 79 W HN 0.660 nan 8.180 nan 0.000 0.547 80 R N 4.946 125.047 120.500 -0.665 0.000 2.787 80 R HA 0.393 4.733 4.340 0.000 0.000 0.271 80 R C -1.939 173.595 176.300 -1.276 0.000 0.993 80 R CA -1.465 54.234 56.100 -0.668 0.000 0.993 80 R CB 1.721 31.793 30.300 -0.379 0.000 1.155 80 R HN 0.293 nan 8.270 nan 0.000 0.486 81 P HA 0.099 nan 4.420 nan 0.000 0.207 81 P C -1.742 175.339 177.300 -0.364 0.000 1.169 81 P CA 0.431 63.118 63.100 -0.689 0.000 0.900 81 P CB -0.553 30.969 31.700 -0.298 0.000 0.747 82 P HA 0.102 nan 4.420 nan 0.000 0.328 82 P C 0.521 177.743 177.300 -0.131 0.000 1.399 82 P CA 0.220 63.241 63.100 -0.131 0.000 0.872 82 P CB -0.028 31.621 31.700 -0.084 0.000 2.162 83 Q N -1.587 118.160 119.800 -0.089 0.000 1.846 83 Q HA -0.340 4.000 4.340 0.000 0.000 0.170 83 Q C 1.807 177.765 176.000 -0.071 0.000 2.932 83 Q CA 2.244 58.001 55.803 -0.076 0.000 0.250 83 Q CB -2.386 26.300 28.738 -0.087 0.000 0.262 83 Q HN 0.570 nan 8.270 nan 0.000 0.380 84 A N 0.450 123.216 122.820 -0.091 0.000 2.066 84 A HA 0.130 4.450 4.320 0.000 0.000 0.218 84 A C 2.075 179.630 177.584 -0.049 0.000 1.157 84 A CA 1.532 53.525 52.037 -0.073 0.000 0.670 84 A CB -0.628 18.316 19.000 -0.093 0.000 0.804 84 A HN 0.607 nan 8.150 nan 0.000 0.453 85 G N -0.554 108.217 108.800 -0.049 0.000 2.559 85 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 85 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 85 G C 1.176 176.065 174.900 -0.018 0.000 1.126 85 G CA 1.144 46.230 45.100 -0.024 0.000 0.778 85 G HN 0.625 nan 8.290 nan 0.000 0.543 86 D N -0.608 119.777 120.400 -0.026 0.000 2.379 86 D HA 0.070 4.710 4.640 0.000 0.000 0.218 86 D C 1.950 178.238 176.300 -0.019 0.000 1.006 86 D CA 0.015 54.002 54.000 -0.020 0.000 0.893 86 D CB 0.649 41.435 40.800 -0.024 0.000 1.019 86 D HN 0.239 nan 8.370 nan 0.000 0.503 87 R N 0.560 121.045 120.500 -0.025 0.000 1.557 87 R HA 0.165 4.505 4.340 0.000 0.000 0.106 87 R C 1.087 177.374 176.300 -0.021 0.000 1.616 87 R CA 0.331 56.417 56.100 -0.024 0.000 1.892 87 R CB -0.566 29.715 30.300 -0.030 0.000 1.185 87 R HN -0.055 nan 8.270 nan 0.000 0.608 88 S N 2.551 118.235 115.700 -0.026 0.000 3.527 88 S HA -0.039 4.431 4.470 0.000 0.000 0.190 88 S C 0.579 175.169 174.600 -0.016 0.000 0.886 88 S CA 0.134 58.319 58.200 -0.024 0.000 1.270 88 S CB -1.299 61.880 63.200 -0.034 0.000 1.507 88 S HN 0.280 nan 8.310 nan 0.000 0.517 89 L N 1.184 122.404 121.223 -0.006 0.000 2.858 89 L HA 0.135 4.475 4.340 0.000 0.000 0.243 89 L C 1.700 178.583 176.870 0.022 0.000 1.416 89 L CA -0.185 54.661 54.840 0.009 0.000 1.182 89 L CB -1.071 40.995 42.059 0.011 0.000 1.564 89 L HN 0.693 nan 8.230 nan 0.000 0.436 90 A N 0.647 123.471 122.820 0.007 0.000 2.142 90 A HA -0.081 4.239 4.320 0.000 0.000 0.208 90 A C 0.421 178.041 177.584 0.060 0.000 1.344 90 A CA 0.328 52.372 52.037 0.011 0.000 1.045 90 A CB -0.796 18.175 19.000 -0.048 0.000 0.784 90 A HN 0.629 nan 8.150 nan 0.000 0.509 91 D N -0.302 120.158 120.400 0.099 0.000 2.408 91 D HA 0.176 4.816 4.640 0.000 0.000 0.261 91 D C -1.136 175.288 176.300 0.208 0.000 1.190 91 D CA -0.440 53.673 54.000 0.189 0.000 0.910 91 D CB 0.863 41.733 40.800 0.117 0.000 1.097 91 D HN 0.106 nan 8.370 nan 0.000 0.522 92 D N 1.307 121.874 120.400 0.277 0.000 2.358 92 D HA 0.050 4.690 4.640 0.000 0.000 0.224 92 D C -0.237 175.937 176.300 -0.209 0.000 1.123 92 D CA 0.158 54.134 54.000 -0.041 0.000 0.833 92 D CB 0.374 41.055 40.800 -0.199 0.000 0.946 92 D HN 0.415 nan 8.370 nan 0.000 0.505 93 Y N -0.062 120.239 120.300 0.002 0.000 2.805 93 Y HA 0.278 4.828 4.550 0.000 0.000 0.321 93 Y C 1.346 177.240 175.900 -0.010 0.000 1.203 93 Y CA -1.082 57.016 58.100 -0.002 0.000 1.165 93 Y CB 0.804 39.255 38.460 -0.015 0.000 1.371 93 Y HN -0.328 nan 8.280 nan 0.000 0.564 94 D N -1.272 119.221 120.400 0.155 0.000 3.032 94 D HA -0.024 4.616 4.640 0.000 0.000 0.280 94 D C -0.390 175.868 176.300 -0.069 0.000 1.381 94 D CA 0.383 54.416 54.000 0.054 0.000 1.068 94 D CB -0.410 40.457 40.800 0.112 0.000 1.148 94 D HN 0.370 nan 8.370 nan 0.000 0.401 95 Y N 1.545 121.579 120.300 -0.444 0.000 2.425 95 Y HA 0.268 4.818 4.550 0.000 0.000 0.331 95 Y C -0.531 175.189 175.900 -0.301 0.000 1.157 95 Y CA 0.235 58.030 58.100 -0.509 0.000 1.372 95 Y CB 0.665 38.527 38.460 -0.996 0.000 1.253 95 Y HN -0.289 nan 8.280 nan 0.000 0.536 96 V N 8.123 127.810 119.914 -0.379 0.000 2.610 96 V HA 0.244 4.364 4.120 0.000 0.000 0.288 96 V C -0.431 175.506 176.094 -0.262 0.000 1.055 96 V CA -0.868 61.309 62.300 -0.204 0.000 0.902 96 V CB 1.136 32.902 31.823 -0.095 0.000 1.030 96 V HN 0.866 nan 8.190 nan 0.000 0.448 97 M N 3.294 122.766 119.600 -0.214 0.000 2.823 97 M HA 0.697 5.177 4.480 0.000 0.000 0.282 97 M C -1.211 175.081 176.300 -0.013 0.000 1.177 97 M CA -0.976 54.195 55.300 -0.214 0.000 0.871 97 M CB 2.107 34.398 32.600 -0.516 0.000 1.595 97 M HN 0.625 nan 8.290 nan 0.000 0.524 98 Y N 0.086 120.403 120.300 0.028 0.000 2.252 98 Y HA 0.546 5.096 4.550 -0.000 0.000 0.321 98 Y C -1.072 174.881 175.900 0.088 0.000 1.208 98 Y CA -0.840 57.202 58.100 -0.097 0.000 1.258 98 Y CB 0.539 38.631 38.460 -0.614 0.000 1.235 98 Y HN 0.657 nan 8.280 nan 0.000 0.408 99 G N 1.940 110.586 108.800 -0.257 0.000 3.107 99 G HA2 0.655 4.615 3.960 0.000 0.000 0.232 99 G HA3 0.655 4.615 3.960 0.000 0.000 0.232 99 G C -1.144 173.407 174.900 -0.580 0.000 1.339 99 G CA -0.911 43.757 45.100 -0.720 0.000 1.033 99 G HN 0.425 nan 8.290 nan 0.000 0.567 100 T N -0.111 114.227 114.554 -0.360 0.000 2.908 100 T HA 0.610 4.960 4.350 0.000 0.000 0.290 100 T C -0.147 174.606 174.700 0.089 0.000 1.034 100 T CA -0.007 62.025 62.100 -0.113 0.000 1.010 100 T CB 1.654 70.450 68.868 -0.119 0.000 1.068 100 T HN 0.828 nan 8.240 nan 0.000 0.481 101 A N 2.276 125.156 122.820 0.101 0.000 2.316 101 A HA 0.485 4.805 4.320 0.000 0.000 0.311 101 A C 0.000 177.567 177.584 -0.028 0.000 1.339 101 A CA -0.502 51.483 52.037 -0.087 0.000 0.960 101 A CB -0.580 18.311 19.000 -0.182 0.000 1.152 101 A HN 1.004 nan 8.150 nan 0.000 0.547 102 Y N 1.107 121.331 120.300 -0.127 0.000 2.708 102 Y HA 0.401 4.951 4.550 0.000 0.000 0.287 102 Y C 0.297 176.161 175.900 -0.060 0.000 1.145 102 Y CA -0.980 57.067 58.100 -0.089 0.000 1.249 102 Y CB -0.284 38.175 38.460 -0.002 0.000 1.152 102 Y HN 0.451 nan 8.280 nan 0.000 0.532 103 K N 1.727 121.924 120.400 -0.338 0.000 2.441 103 K HA -0.095 4.225 4.320 0.000 0.000 0.273 103 K C -1.323 175.170 176.600 -0.178 0.000 1.090 103 K CA 0.713 56.844 56.287 -0.261 0.000 1.158 103 K CB -0.032 32.290 32.500 -0.296 0.000 0.847 103 K HN 0.311 nan 8.250 nan 0.000 0.483 104 F N 2.917 122.775 119.950 -0.154 0.000 2.329 104 F HA 0.098 4.625 4.527 -0.000 0.000 0.362 104 F C 0.282 176.083 175.800 0.003 0.000 1.113 104 F CA -0.872 57.056 58.000 -0.119 0.000 1.212 104 F CB 0.586 39.435 39.000 -0.253 0.000 1.509 104 F HN 0.376 nan 8.300 nan 0.000 0.546 105 E N 1.943 122.172 120.200 0.048 0.000 2.126 105 E HA -0.099 4.251 4.350 0.000 0.000 0.261 105 E C 1.312 177.945 176.600 0.056 0.000 1.180 105 E CA 0.299 56.711 56.400 0.019 0.000 1.055 105 E CB -0.558 29.120 29.700 -0.038 0.000 1.088 105 E HN 0.601 nan 8.360 nan 0.000 0.444 106 E N 0.773 121.040 120.200 0.112 0.000 2.208 106 E HA -0.233 4.117 4.350 0.000 0.000 0.202 106 E C 0.659 177.284 176.600 0.043 0.000 1.014 106 E CA 1.101 57.560 56.400 0.099 0.000 0.819 106 E CB -0.072 29.691 29.700 0.105 0.000 0.735 106 E HN 0.264 nan 8.360 nan 0.000 0.469 107 V N 0.851 120.774 119.914 0.014 0.000 4.253 107 V HA -0.277 3.843 4.120 0.000 0.000 0.233 107 V C 0.388 176.484 176.094 0.004 0.000 0.511 107 V CA 1.005 63.304 62.300 -0.001 0.000 0.872 107 V CB -2.614 29.209 31.823 0.000 0.000 0.899 107 V HN 0.412 nan 8.190 nan 0.000 1.196 108 S N -0.078 115.625 115.700 0.006 0.000 2.525 108 S HA 0.418 4.888 4.470 0.000 0.000 0.285 108 S C 0.919 175.520 174.600 0.001 0.000 1.283 108 S CA 0.143 58.347 58.200 0.007 0.000 1.072 108 S CB 1.417 64.623 63.200 0.009 0.000 0.867 108 S HN 0.680 nan 8.310 nan 0.000 0.492 109 K N 1.977 122.380 120.400 0.004 0.000 3.478 109 K HA -0.291 4.029 4.320 0.000 0.000 0.200 109 K C 0.238 176.840 176.600 0.002 0.000 0.746 109 K CA 2.198 58.488 56.287 0.004 0.000 0.572 109 K CB -1.253 31.250 32.500 0.005 0.000 0.767 109 K HN 0.798 nan 8.250 nan 0.000 0.790 110 D N 0.204 120.605 120.400 0.002 0.000 2.479 110 D HA 0.213 4.853 4.640 0.000 0.000 0.216 110 D C 0.092 176.387 176.300 -0.008 0.000 1.110 110 D CA 0.212 54.213 54.000 0.001 0.000 0.841 110 D CB 0.491 41.296 40.800 0.009 0.000 1.040 110 D HN 0.106 nan 8.370 nan 0.000 0.505 111 L N 1.373 122.587 121.223 -0.015 0.000 2.325 111 L HA 0.454 4.794 4.340 0.000 0.000 0.279 111 L C 0.111 176.947 176.870 -0.057 0.000 1.054 111 L CA -0.594 54.222 54.840 -0.039 0.000 0.804 111 L CB 2.126 44.166 42.059 -0.032 0.000 1.200 111 L HN -0.301 nan 8.230 nan 0.000 0.436 112 I N 2.796 123.308 120.570 -0.097 0.000 2.337 112 I HA 0.342 4.512 4.170 0.000 0.000 0.285 112 I C 0.197 176.232 176.117 -0.137 0.000 1.041 112 I CA -0.219 61.020 61.300 -0.102 0.000 1.199 112 I CB 1.334 39.270 38.000 -0.107 0.000 1.370 112 I HN 0.604 nan 8.210 nan 0.000 0.470 113 A N 6.937 129.689 122.820 -0.114 0.000 2.301 113 A HA 0.747 5.067 4.320 0.000 0.000 0.298 113 A C -0.146 177.328 177.584 -0.182 0.000 1.185 113 A CA -0.431 51.501 52.037 -0.175 0.000 0.830 113 A CB 0.836 19.730 19.000 -0.178 0.000 1.112 113 A HN 0.541 nan 8.150 nan 0.000 0.508 114 V N -0.007 119.739 119.914 -0.282 0.000 2.919 114 V HA 0.795 4.915 4.120 0.000 0.000 0.316 114 V C -1.088 174.738 176.094 -0.446 0.000 1.077 114 V CA -1.011 61.128 62.300 -0.269 0.000 0.977 114 V CB 1.172 32.829 31.823 -0.277 0.000 1.039 114 V HN 0.701 nan 8.190 nan 0.000 0.441 115 Y N 1.200 121.213 120.300 -0.478 0.000 2.429 115 Y HA 0.767 5.317 4.550 0.000 0.000 0.342 115 Y C -0.634 174.818 175.900 -0.746 0.000 1.004 115 Y CA -0.669 57.067 58.100 -0.607 0.000 1.075 115 Y CB 2.126 40.019 38.460 -0.946 0.000 1.214 115 Y HN 0.671 nan 8.280 nan 0.000 0.455 116 Y N 0.235 120.500 120.300 -0.058 0.000 2.512 116 Y HA 0.508 5.058 4.550 -0.000 0.000 0.348 116 Y C -0.305 175.643 175.900 0.080 0.000 0.990 116 Y CA -0.932 57.126 58.100 -0.069 0.000 1.033 116 Y CB 2.513 40.843 38.460 -0.216 0.000 1.259 116 Y HN 0.472 nan 8.280 nan 0.000 0.461 117 S N 3.190 118.922 115.700 0.055 0.000 2.707 117 S HA 0.508 4.978 4.470 0.000 0.000 0.312 117 S C -1.490 172.865 174.600 -0.408 0.000 1.116 117 S CA -0.554 57.596 58.200 -0.083 0.000 1.078 117 S CB -0.125 62.991 63.200 -0.140 0.000 0.997 117 S HN 0.491 nan 8.310 nan 0.000 0.477 118 F N 3.591 123.554 119.950 0.022 0.000 2.359 118 F HA 0.403 4.930 4.527 -0.000 0.000 0.355 118 F C 1.593 177.340 175.800 -0.087 0.000 1.132 118 F CA -0.326 57.636 58.000 -0.063 0.000 1.246 118 F CB 0.518 39.496 39.000 -0.037 0.000 1.569 118 F HN 0.878 nan 8.300 nan 0.000 0.561 119 G N 1.204 109.973 108.800 -0.052 0.000 2.379 119 G HA2 -0.038 3.922 3.960 0.000 0.000 0.297 119 G HA3 -0.038 3.922 3.960 0.000 0.000 0.297 119 G C 1.137 176.014 174.900 -0.039 0.000 1.004 119 G CA 0.678 45.739 45.100 -0.065 0.000 0.921 119 G HN 1.418 nan 8.290 nan 0.000 0.511 120 G N -1.887 106.894 108.800 -0.032 0.000 2.481 120 G HA2 -0.146 3.814 3.960 0.000 0.000 0.200 120 G HA3 -0.146 3.814 3.960 0.000 0.000 0.200 120 G C 0.402 175.314 174.900 0.020 0.000 1.012 120 G CA -0.071 45.013 45.100 -0.027 0.000 0.676 120 G HN 1.149 nan 8.290 nan 0.000 0.488 121 L N 2.723 123.999 121.223 0.089 0.000 2.313 121 L HA 0.581 4.921 4.340 0.000 0.000 0.282 121 L C 0.677 177.717 176.870 0.284 0.000 1.092 121 L CA -0.480 54.450 54.840 0.149 0.000 0.831 121 L CB 0.898 43.056 42.059 0.165 0.000 1.159 121 L HN 0.148 nan 8.230 nan 0.000 0.442 122 L N 4.291 125.654 121.223 0.233 0.000 2.375 122 L HA 0.699 5.039 4.340 0.000 0.000 0.268 122 L C -0.118 176.946 176.870 0.324 0.000 1.058 122 L CA -0.470 54.551 54.840 0.302 0.000 0.803 122 L CB 1.621 43.837 42.059 0.262 0.000 1.212 122 L HN 0.653 nan 8.230 nan 0.000 0.451 123 M N 2.314 122.121 119.600 0.346 0.000 2.421 123 M HA 0.492 4.972 4.480 0.000 0.000 0.287 123 M C -1.861 174.498 176.300 0.100 0.000 1.183 123 M CA -0.542 54.912 55.300 0.257 0.000 0.916 123 M CB 2.851 35.716 32.600 0.442 0.000 1.701 123 M HN 0.692 nan 8.290 nan 0.000 0.470 124 R N 4.886 125.353 120.500 -0.055 0.000 2.512 124 R HA 0.559 4.899 4.340 0.000 0.000 0.291 124 R C -2.367 173.790 176.300 -0.237 0.000 1.097 124 R CA -0.458 55.457 56.100 -0.308 0.000 0.940 124 R CB 1.677 31.667 30.300 -0.517 0.000 1.198 124 R HN 0.880 nan 8.270 nan 0.000 0.429 125 L N 2.725 123.798 121.223 -0.249 0.000 2.343 125 L HA 0.465 4.805 4.340 0.000 0.000 0.275 125 L C -0.051 176.694 176.870 -0.208 0.000 1.056 125 L CA -0.401 54.323 54.840 -0.193 0.000 0.804 125 L CB 1.773 43.685 42.059 -0.245 0.000 1.203 125 L HN 0.632 nan 8.230 nan 0.000 0.440 126 E N 1.555 121.681 120.200 -0.124 0.000 2.402 126 E HA 0.456 4.806 4.350 0.000 0.000 0.244 126 E C -0.605 175.942 176.600 -0.088 0.000 0.945 126 E CA -0.201 56.130 56.400 -0.114 0.000 0.774 126 E CB 1.258 30.915 29.700 -0.072 0.000 1.296 126 E HN 0.778 nan 8.360 nan 0.000 0.414 127 G N 2.576 111.261 108.800 -0.191 0.000 3.382 127 G HA2 0.168 4.128 3.960 0.000 0.000 0.183 127 G HA3 0.168 4.128 3.960 0.000 0.000 0.183 127 G C 0.311 175.013 174.900 -0.331 0.000 1.246 127 G CA 0.193 45.122 45.100 -0.284 0.000 0.828 127 G HN 0.447 nan 8.290 nan 0.000 0.728 128 N N -2.773 115.550 118.700 -0.628 0.000 2.316 128 N HA -0.058 4.682 4.740 0.000 0.000 0.330 128 N C 1.068 176.424 175.510 -0.257 0.000 0.973 128 N CA 0.535 53.401 53.050 -0.307 0.000 0.895 128 N CB -0.409 38.030 38.487 -0.080 0.000 2.211 128 N HN 0.416 nan 8.380 nan 0.000 0.955 129 Y N 0.535 120.861 120.300 0.042 0.000 2.490 129 Y HA 0.454 5.004 4.550 0.000 0.000 0.281 129 Y C 1.392 177.329 175.900 0.062 0.000 1.174 129 Y CA 0.081 58.213 58.100 0.053 0.000 1.295 129 Y CB -0.322 38.179 38.460 0.068 0.000 1.062 129 Y HN -0.136 nan 8.280 nan 0.000 0.522 130 R N 0.735 121.122 120.500 -0.187 0.000 2.328 130 R HA 0.010 4.350 4.340 0.000 0.000 0.200 130 R C 1.090 177.380 176.300 -0.016 0.000 0.983 130 R CA 0.210 56.284 56.100 -0.042 0.000 1.062 130 R CB -0.378 29.829 30.300 -0.156 0.000 0.956 130 R HN 0.353 nan 8.270 nan 0.000 0.479 131 N N 0.742 119.432 118.700 -0.017 0.000 2.334 131 N HA -0.140 4.600 4.740 0.000 0.000 0.187 131 N C 0.869 176.391 175.510 0.020 0.000 1.016 131 N CA 1.206 54.252 53.050 -0.006 0.000 0.879 131 N CB 0.220 38.709 38.487 0.003 0.000 0.965 131 N HN 0.332 nan 8.380 nan 0.000 0.438 132 L N -0.844 120.408 121.223 0.049 0.000 3.298 132 L HA 0.223 4.563 4.340 0.000 0.000 0.296 132 L C 0.910 177.829 176.870 0.082 0.000 1.237 132 L CA -0.201 54.674 54.840 0.058 0.000 1.038 132 L CB 0.353 42.448 42.059 0.060 0.000 1.423 132 L HN -0.124 nan 8.230 nan 0.000 0.605 133 N N 0.118 118.876 118.700 0.095 0.000 2.335 133 N HA 0.086 4.826 4.740 0.000 0.000 0.197 133 N C 0.600 176.183 175.510 0.122 0.000 1.045 133 N CA 0.668 53.801 53.050 0.139 0.000 0.928 133 N CB 0.116 38.720 38.487 0.195 0.000 1.118 133 N HN 0.174 nan 8.380 nan 0.000 0.471 134 N N 1.004 119.760 118.700 0.093 0.000 2.408 134 N HA 0.239 4.979 4.740 0.000 0.000 0.260 134 N C 0.100 175.652 175.510 0.070 0.000 1.242 134 N CA -0.169 52.940 53.050 0.099 0.000 0.959 134 N CB 0.898 39.428 38.487 0.072 0.000 1.201 134 N HN 0.060 nan 8.380 nan 0.000 0.511 135 L N 0.523 121.802 121.223 0.094 0.000 2.448 135 L HA 0.321 4.661 4.340 0.000 0.000 0.258 135 L C 1.419 178.289 176.870 -0.000 0.000 1.104 135 L CA -0.264 54.615 54.840 0.064 0.000 0.800 135 L CB 0.605 42.730 42.059 0.110 0.000 1.241 135 L HN 0.491 nan 8.230 nan 0.000 0.472 136 K N -0.189 120.203 120.400 -0.013 0.000 2.413 136 K HA 0.218 4.538 4.320 0.000 0.000 0.204 136 K C -0.489 176.083 176.600 -0.046 0.000 1.041 136 K CA -0.025 56.227 56.287 -0.059 0.000 1.082 136 K CB 0.635 33.103 32.500 -0.053 0.000 0.871 136 K HN 0.512 nan 8.250 nan 0.000 0.535 137 Q N 0.288 120.090 119.800 0.003 0.000 2.387 137 Q HA 0.145 4.485 4.340 0.000 0.000 0.273 137 Q C 0.111 176.158 176.000 0.079 0.000 1.089 137 Q CA -0.558 55.263 55.803 0.030 0.000 0.824 137 Q CB 2.157 30.923 28.738 0.046 0.000 1.367 137 Q HN 0.100 nan 8.270 nan 0.000 0.443 138 E N 2.290 122.528 120.200 0.064 0.000 1.986 138 E HA -0.327 4.023 4.350 0.000 0.000 0.229 138 E C -0.383 176.309 176.600 0.154 0.000 0.997 138 E CA 1.079 57.523 56.400 0.073 0.000 0.894 138 E CB -0.124 29.592 29.700 0.028 0.000 0.813 138 E HN 0.638 nan 8.360 nan 0.000 0.549 139 N N 1.338 120.155 118.700 0.194 0.000 1.676 139 N HA -0.093 4.647 4.740 0.000 0.000 0.320 139 N C -0.987 174.758 175.510 0.391 0.000 1.302 139 N CA 1.167 54.441 53.050 0.375 0.000 0.862 139 N CB -0.198 38.470 38.487 0.302 0.000 1.159 139 N HN 0.431 nan 8.380 nan 0.000 0.496 140 A N 3.024 126.134 122.820 0.484 0.000 2.512 140 A HA 0.479 4.799 4.320 0.000 0.000 0.294 140 A C -1.412 176.422 177.584 0.417 0.000 1.054 140 A CA -0.739 51.508 52.037 0.350 0.000 0.756 140 A CB 0.905 19.988 19.000 0.138 0.000 1.293 140 A HN 0.347 nan 8.150 nan 0.000 0.395 141 Y N 0.617 121.007 120.300 0.151 0.000 2.458 141 Y HA 0.740 5.290 4.550 0.000 0.000 0.322 141 Y C 0.039 175.964 175.900 0.042 0.000 1.259 141 Y CA -1.083 57.100 58.100 0.140 0.000 1.302 141 Y CB 1.633 40.087 38.460 -0.011 0.000 1.314 141 Y HN 0.621 nan 8.280 nan 0.000 0.509 142 L N 2.877 124.172 121.223 0.121 0.000 2.446 142 L HA 0.540 4.880 4.340 0.000 0.000 0.268 142 L C -1.888 174.908 176.870 -0.125 0.000 0.975 142 L CA -0.455 54.350 54.840 -0.058 0.000 0.848 142 L CB 0.763 42.661 42.059 -0.268 0.000 1.225 142 L HN 0.454 nan 8.230 nan 0.000 0.410 143 L N 5.949 127.044 121.223 -0.214 0.000 2.329 143 L HA 0.679 5.019 4.340 0.000 0.000 0.279 143 L C -0.622 176.102 176.870 -0.242 0.000 1.014 143 L CA -0.650 53.947 54.840 -0.404 0.000 0.814 143 L CB 1.909 43.328 42.059 -1.067 0.000 1.257 143 L HN 0.489 nan 8.230 nan 0.000 0.424 144 I N 3.076 123.612 120.570 -0.057 0.000 2.686 144 I HA 0.521 4.691 4.170 0.000 0.000 0.295 144 I C -0.682 175.548 176.117 0.189 0.000 1.114 144 I CA -0.675 60.668 61.300 0.071 0.000 1.038 144 I CB 2.527 40.433 38.000 -0.157 0.000 1.238 144 I HN 0.700 nan 8.210 nan 0.000 0.420 145 R N 5.121 125.780 120.500 0.264 0.000 2.686 145 R HA 0.793 5.133 4.340 0.000 0.000 0.283 145 R C -0.724 175.696 176.300 0.200 0.000 0.978 145 R CA -0.776 55.436 56.100 0.187 0.000 0.897 145 R CB 1.998 32.305 30.300 0.013 0.000 1.192 145 R HN 0.665 nan 8.270 nan 0.000 0.457 146 R N 0.000 120.636 120.500 0.226 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.215 56.100 0.192 0.000 0.921 146 R CB 0.000 30.357 30.300 0.096 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535