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 2dj5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRRGLVIVGH GSQLNHYREV MELHRKRIEE SGAFDEVKIA FAARKRRPMP DATA SEQUENCE DEAIREMNCD IIYVVPLFIS YGLHVTEDLP DLLGFPRGRG IKEGEFEGKK DATA SEQUENCE VVICEPIGED YFVTYAILNS VFRIG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 R N 2.406 122.933 120.500 0.046 0.000 2.351 2 R HA 0.376 4.722 4.340 0.009 0.000 0.318 2 R C -0.728 175.623 176.300 0.086 0.000 1.055 2 R CA 0.021 56.156 56.100 0.058 0.000 0.968 2 R CB 0.241 30.568 30.300 0.045 0.000 0.974 2 R HN 0.636 nan 8.270 nan 0.000 0.439 3 R N 1.331 121.912 120.500 0.134 0.000 2.265 3 R HA 0.374 4.720 4.340 0.009 0.000 0.328 3 R C 0.385 176.887 176.300 0.336 0.000 0.969 3 R CA -0.445 55.805 56.100 0.250 0.000 0.832 3 R CB 1.917 32.403 30.300 0.310 0.000 1.139 3 R HN 0.619 nan 8.270 nan 0.000 0.457 4 G N 1.964 110.913 108.800 0.247 0.000 2.509 4 G HA2 0.619 4.584 3.960 0.009 0.000 0.328 4 G HA3 0.619 4.584 3.960 0.009 0.000 0.328 4 G C -1.517 173.418 174.900 0.057 0.000 1.194 4 G CA -0.467 44.720 45.100 0.146 0.000 0.967 4 G HN 0.385 nan 8.290 nan 0.000 0.488 5 L N 0.123 121.236 121.223 -0.183 0.000 2.455 5 L HA 0.717 5.062 4.340 0.009 0.000 0.264 5 L C -1.261 175.462 176.870 -0.245 0.000 0.968 5 L CA -0.646 53.971 54.840 -0.371 0.000 0.827 5 L CB 2.447 43.892 42.059 -1.024 0.000 1.317 5 L HN 0.365 nan 8.230 nan 0.000 0.407 6 V N 6.075 125.873 119.914 -0.193 0.000 2.407 6 V HA 0.466 4.591 4.120 0.009 0.000 0.291 6 V C -0.008 175.982 176.094 -0.173 0.000 1.018 6 V CA -0.394 61.802 62.300 -0.174 0.000 0.842 6 V CB 1.546 33.276 31.823 -0.155 0.000 0.996 6 V HN 0.627 nan 8.190 nan 0.000 0.426 7 I N 5.363 125.818 120.570 -0.191 0.000 2.308 7 I HA 0.279 4.455 4.170 0.009 0.000 0.293 7 I C -0.202 175.790 176.117 -0.208 0.000 1.078 7 I CA -0.365 60.821 61.300 -0.189 0.000 1.292 7 I CB 1.090 38.973 38.000 -0.196 0.000 1.423 7 I HN 0.270 nan 8.210 nan 0.000 0.493 8 V N 6.281 126.113 119.914 -0.136 0.000 2.383 8 V HA 0.603 4.728 4.120 0.009 0.000 0.275 8 V C 0.780 176.843 176.094 -0.051 0.000 1.036 8 V CA -0.239 62.010 62.300 -0.085 0.000 0.889 8 V CB 1.045 32.892 31.823 0.040 0.000 0.985 8 V HN 0.907 nan 8.190 nan 0.000 0.459 9 G N 2.641 111.411 108.800 -0.050 0.000 3.013 9 G HA2 0.680 4.645 3.960 0.009 0.000 0.278 9 G HA3 0.680 4.645 3.960 0.009 0.000 0.278 9 G C -1.253 174.015 174.900 0.612 0.000 1.353 9 G CA -0.447 44.695 45.100 0.070 0.000 1.043 9 G HN 0.737 nan 8.290 nan 0.000 0.523 10 H N -1.276 118.052 119.070 0.429 0.000 3.184 10 H HA 0.371 4.932 4.556 0.009 0.000 0.317 10 H C -0.540 174.599 175.328 -0.315 0.000 1.065 10 H CA -0.007 56.238 56.048 0.329 0.000 1.462 10 H CB 1.455 31.487 29.762 0.451 0.000 2.037 10 H HN 0.867 nan 8.280 nan 0.000 0.431 11 G N 2.947 110.925 108.800 -1.370 0.000 4.658 11 G HA2 0.308 4.273 3.960 0.009 0.000 0.279 11 G HA3 0.308 4.273 3.960 0.009 0.000 0.279 11 G C -0.148 174.203 174.900 -0.915 0.000 0.997 11 G CA 0.608 44.827 45.100 -1.470 0.000 0.765 11 G HN 0.715 nan 8.290 nan 0.000 0.442 12 S N -0.161 114.934 115.700 -1.008 0.000 3.109 12 S HA -0.229 4.247 4.470 0.009 0.000 0.632 12 S C 0.606 175.053 174.600 -0.256 0.000 2.927 12 S CA 0.973 58.905 58.200 -0.447 0.000 3.233 12 S CB -0.427 62.604 63.200 -0.282 0.000 0.325 12 S HN 0.628 nan 8.310 nan 0.000 1.720 13 Q N 1.391 121.106 119.800 -0.142 0.000 3.151 13 Q HA 0.299 4.644 4.340 0.009 0.000 0.277 13 Q C -0.602 175.361 176.000 -0.062 0.000 1.343 13 Q CA 0.587 56.338 55.803 -0.086 0.000 0.925 13 Q CB -0.817 27.890 28.738 -0.052 0.000 1.771 13 Q HN 0.448 nan 8.270 nan 0.000 0.514 14 L N 1.487 122.678 121.223 -0.053 0.000 2.349 14 L HA 0.271 4.617 4.340 0.009 0.000 0.278 14 L C 1.171 178.079 176.870 0.063 0.000 0.996 14 L CA -0.614 54.232 54.840 0.011 0.000 0.825 14 L CB 1.538 43.610 42.059 0.021 0.000 1.243 14 L HN 0.232 nan 8.230 nan 0.000 0.412 15 N N 0.886 119.627 118.700 0.068 0.000 2.069 15 N HA -0.241 4.504 4.740 0.009 0.000 0.191 15 N C 1.515 177.093 175.510 0.114 0.000 1.031 15 N CA 1.608 54.705 53.050 0.077 0.000 0.852 15 N CB -0.023 38.504 38.487 0.066 0.000 1.018 15 N HN 0.618 nan 8.380 nan 0.000 0.423 16 H N -0.293 118.803 119.070 0.044 0.000 2.357 16 H HA -0.106 4.456 4.556 0.010 0.000 0.301 16 H C 1.956 177.323 175.328 0.064 0.000 1.082 16 H CA 1.643 57.715 56.048 0.039 0.000 1.342 16 H CB -0.546 29.236 29.762 0.032 0.000 1.389 16 H HN 0.251 nan 8.280 nan 0.000 0.511 17 Y N 1.254 121.513 120.300 -0.067 0.000 2.114 17 Y HA -0.303 4.252 4.550 0.009 0.000 0.282 17 Y C 2.941 178.799 175.900 -0.070 0.000 1.165 17 Y CA 2.399 60.439 58.100 -0.101 0.000 1.148 17 Y CB -0.339 38.089 38.460 -0.052 0.000 0.972 17 Y HN 0.175 nan 8.280 nan 0.000 0.504 18 R N 0.378 120.942 120.500 0.106 0.000 2.083 18 R HA -0.220 4.126 4.340 0.009 0.000 0.237 18 R C 2.124 178.386 176.300 -0.063 0.000 1.137 18 R CA 2.210 58.362 56.100 0.087 0.000 0.951 18 R CB -0.394 29.983 30.300 0.129 0.000 0.851 18 R HN 0.465 nan 8.270 nan 0.000 0.434 19 E N -0.390 119.748 120.200 -0.103 0.000 2.160 19 E HA -0.166 4.189 4.350 0.009 0.000 0.195 19 E C 1.932 178.380 176.600 -0.253 0.000 0.991 19 E CA 1.530 57.844 56.400 -0.143 0.000 0.810 19 E CB 0.112 29.754 29.700 -0.096 0.000 0.742 19 E HN 0.198 nan 8.360 nan 0.000 0.466 20 V N 0.929 120.603 119.914 -0.399 0.000 2.323 20 V HA -0.272 3.854 4.120 0.009 0.000 0.244 20 V C 2.257 178.166 176.094 -0.308 0.000 1.041 20 V CA 1.553 63.601 62.300 -0.420 0.000 1.025 20 V CB -0.400 31.141 31.823 -0.469 0.000 0.656 20 V HN 0.336 nan 8.190 nan 0.000 0.451 21 M N -0.441 118.981 119.600 -0.297 0.000 2.082 21 M HA -0.270 4.216 4.480 0.009 0.000 0.258 21 M C 2.284 178.508 176.300 -0.126 0.000 1.069 21 M CA 2.105 57.288 55.300 -0.195 0.000 1.102 21 M CB -0.661 31.818 32.600 -0.202 0.000 1.336 21 M HN 0.310 nan 8.290 nan 0.000 0.404 22 E N 0.865 120.989 120.200 -0.126 0.000 2.038 22 E HA -0.199 4.156 4.350 0.009 0.000 0.195 22 E C 1.751 178.279 176.600 -0.120 0.000 1.000 22 E CA 1.187 57.529 56.400 -0.097 0.000 0.803 22 E CB -0.491 29.165 29.700 -0.074 0.000 0.750 22 E HN 0.303 nan 8.360 nan 0.000 0.448 23 L N 0.824 121.932 121.223 -0.192 0.000 1.997 23 L HA -0.263 4.083 4.340 0.009 0.000 0.216 23 L C 2.138 178.858 176.870 -0.249 0.000 1.074 23 L CA 2.125 56.814 54.840 -0.251 0.000 0.763 23 L CB -0.894 40.937 42.059 -0.380 0.000 0.890 23 L HN 0.349 nan 8.230 nan 0.000 0.434 24 H N -0.675 118.323 119.070 -0.120 0.000 2.357 24 H HA -0.115 4.447 4.556 0.008 0.000 0.301 24 H C 2.429 177.697 175.328 -0.101 0.000 1.082 24 H CA 1.657 57.636 56.048 -0.115 0.000 1.342 24 H CB -0.181 29.495 29.762 -0.144 0.000 1.389 24 H HN 0.393 nan 8.280 nan 0.000 0.511 25 R N 1.132 121.632 120.500 -0.000 0.000 2.073 25 R HA -0.159 4.186 4.340 0.009 0.000 0.234 25 R C 2.296 178.581 176.300 -0.024 0.000 1.134 25 R CA 1.721 57.801 56.100 -0.033 0.000 0.952 25 R CB 0.052 30.318 30.300 -0.058 0.000 0.850 25 R HN 0.027 nan 8.270 nan 0.000 0.433 26 K N 0.828 121.206 120.400 -0.037 0.000 2.020 26 K HA -0.160 4.166 4.320 0.009 0.000 0.212 26 K C 2.092 178.681 176.600 -0.019 0.000 1.050 26 K CA 1.868 58.135 56.287 -0.032 0.000 0.929 26 K CB -0.204 32.267 32.500 -0.049 0.000 0.714 26 K HN 0.166 nan 8.250 nan 0.000 0.443 27 R N -0.178 120.308 120.500 -0.023 0.000 2.083 27 R HA -0.089 4.257 4.340 0.009 0.000 0.237 27 R C 2.434 178.743 176.300 0.016 0.000 1.137 27 R CA 1.991 58.086 56.100 -0.007 0.000 0.951 27 R CB -0.475 29.825 30.300 -0.001 0.000 0.851 27 R HN 0.282 nan 8.270 nan 0.000 0.434 28 I N -0.050 120.538 120.570 0.029 0.000 2.406 28 I HA -0.175 4.001 4.170 0.009 0.000 0.249 28 I C 2.343 178.505 176.117 0.074 0.000 1.122 28 I CA 0.924 62.261 61.300 0.062 0.000 1.431 28 I CB -0.204 37.831 38.000 0.059 0.000 1.087 28 I HN 0.184 nan 8.210 nan 0.000 0.424 29 E N 1.529 121.754 120.200 0.042 0.000 2.038 29 E HA -0.269 4.087 4.350 0.009 0.000 0.195 29 E C 1.936 178.558 176.600 0.037 0.000 1.000 29 E CA 1.669 58.094 56.400 0.042 0.000 0.803 29 E CB 0.036 29.745 29.700 0.016 0.000 0.750 29 E HN 0.431 nan 8.360 nan 0.000 0.448 30 E N -0.369 119.843 120.200 0.021 0.000 2.333 30 E HA -0.147 4.208 4.350 0.009 0.000 0.198 30 E C 1.986 178.595 176.600 0.016 0.000 1.007 30 E CA 1.005 57.413 56.400 0.013 0.000 0.845 30 E CB -0.020 29.682 29.700 0.002 0.000 0.766 30 E HN 0.282 nan 8.360 nan 0.000 0.507 31 S N -0.490 115.225 115.700 0.026 0.000 2.446 31 S HA 0.067 4.542 4.470 0.009 0.000 0.225 31 S C 1.782 176.392 174.600 0.016 0.000 1.016 31 S CA 0.511 58.722 58.200 0.019 0.000 0.943 31 S CB 0.136 63.353 63.200 0.029 0.000 0.786 31 S HN 0.343 nan 8.310 nan 0.000 0.508 32 G N 0.783 109.604 108.800 0.035 0.000 2.143 32 G HA2 -0.187 3.778 3.960 0.009 0.000 0.248 32 G HA3 -0.187 3.778 3.960 0.009 0.000 0.248 32 G C 0.848 175.746 174.900 -0.004 0.000 0.991 32 G CA 0.245 45.360 45.100 0.025 0.000 0.689 32 G HN 1.253 nan 8.290 nan 0.000 0.522 33 A N -1.367 121.453 122.820 0.001 0.000 2.067 33 A HA 0.577 4.903 4.320 0.009 0.000 0.219 33 A C 0.735 178.068 177.584 -0.418 0.000 1.158 33 A CA 1.181 53.114 52.037 -0.172 0.000 0.661 33 A CB -0.024 18.913 19.000 -0.106 0.000 0.801 33 A HN 0.761 nan 8.150 nan 0.000 0.452 34 F N -1.960 117.997 119.950 0.010 0.000 2.603 34 F HA 0.341 4.872 4.527 0.007 0.000 0.317 34 F C 0.541 176.356 175.800 0.025 0.000 1.066 34 F CA -0.985 57.032 58.000 0.028 0.000 0.941 34 F CB 1.392 40.412 39.000 0.033 0.000 1.291 34 F HN -0.047 nan 8.300 nan 0.000 0.472 35 D N 0.204 120.746 120.400 0.237 0.000 2.183 35 D HA -0.064 4.582 4.640 0.009 0.000 0.203 35 D C 0.112 176.484 176.300 0.120 0.000 0.969 35 D CA 1.381 55.463 54.000 0.136 0.000 0.842 35 D CB 0.530 41.392 40.800 0.104 0.000 0.957 35 D HN 0.530 nan 8.370 nan 0.000 0.484 36 E N -0.255 120.030 120.200 0.142 0.000 2.363 36 E HA 0.319 4.675 4.350 0.009 0.000 0.281 36 E C -1.845 174.773 176.600 0.029 0.000 0.953 36 E CA -0.467 55.977 56.400 0.074 0.000 0.778 36 E CB 2.495 32.221 29.700 0.043 0.000 1.220 36 E HN -0.302 nan 8.360 nan 0.000 0.431 37 V N 3.250 123.159 119.914 -0.008 0.000 2.487 37 V HA 0.527 4.652 4.120 0.009 0.000 0.298 37 V C -0.429 175.621 176.094 -0.074 0.000 1.028 37 V CA -0.798 61.457 62.300 -0.076 0.000 0.860 37 V CB 1.561 33.337 31.823 -0.078 0.000 0.991 37 V HN 0.552 nan 8.190 nan 0.000 0.427 38 K N 4.271 124.609 120.400 -0.104 0.000 2.375 38 K HA 0.731 5.056 4.320 0.009 0.000 0.249 38 K C -0.798 175.714 176.600 -0.146 0.000 0.942 38 K CA -0.775 55.451 56.287 -0.101 0.000 0.806 38 K CB 2.930 35.378 32.500 -0.087 0.000 1.227 38 K HN 0.805 nan 8.250 nan 0.000 0.430 39 I N -1.158 119.315 120.570 -0.162 0.000 2.498 39 I HA 0.833 5.009 4.170 0.009 0.000 0.301 39 I C -0.534 175.375 176.117 -0.347 0.000 0.984 39 I CA -0.379 60.763 61.300 -0.264 0.000 1.204 39 I CB 1.924 39.758 38.000 -0.276 0.000 1.362 39 I HN 0.656 nan 8.210 nan 0.000 0.471 40 A N 4.203 126.710 122.820 -0.522 0.000 2.533 40 A HA 0.895 5.220 4.320 0.009 0.000 0.293 40 A C -1.706 175.344 177.584 -0.889 0.000 1.228 40 A CA -0.591 51.118 52.037 -0.546 0.000 0.689 40 A CB 1.323 20.184 19.000 -0.230 0.000 1.303 40 A HN 0.678 nan 8.150 nan 0.000 0.444 41 F N -0.979 119.002 119.950 0.052 0.000 2.578 41 F HA 0.705 5.239 4.527 0.011 0.000 0.311 41 F C 0.726 176.543 175.800 0.028 0.000 1.094 41 F CA 0.103 58.160 58.000 0.096 0.000 0.923 41 F CB 2.048 41.119 39.000 0.119 0.000 1.230 41 F HN 0.882 nan 8.300 nan 0.000 0.450 42 A N 1.775 124.758 122.820 0.273 0.000 3.204 42 A HA 0.741 5.066 4.320 0.009 0.000 0.197 42 A C 1.737 179.255 177.584 -0.109 0.000 1.915 42 A CA 0.303 52.394 52.037 0.089 0.000 0.878 42 A CB -0.922 18.168 19.000 0.149 0.000 1.868 42 A HN 1.363 nan 8.150 nan 0.000 0.685 43 A N -0.988 121.658 122.820 -0.289 0.000 1.616 43 A HA -0.307 4.019 4.320 0.009 0.000 0.338 43 A C 1.457 178.857 177.584 -0.308 0.000 4.110 43 A CA 2.588 54.347 52.037 -0.463 0.000 0.983 43 A CB -1.556 16.835 19.000 -1.015 0.000 0.701 43 A HN 0.735 nan 8.150 nan 0.000 0.513 44 R N -0.238 120.021 120.500 -0.402 0.000 2.861 44 R HA 0.228 4.573 4.340 0.009 0.000 0.268 44 R C 0.506 176.700 176.300 -0.178 0.000 1.027 44 R CA -0.296 55.642 56.100 -0.271 0.000 1.163 44 R CB -0.054 30.065 30.300 -0.301 0.000 1.060 44 R HN 0.484 nan 8.270 nan 0.000 0.483 45 K N 3.350 123.693 120.400 -0.094 0.000 2.250 45 K HA 0.217 4.542 4.320 0.009 0.000 0.280 45 K C -0.482 176.097 176.600 -0.036 0.000 1.098 45 K CA 0.095 56.352 56.287 -0.051 0.000 0.916 45 K CB 0.191 32.674 32.500 -0.028 0.000 1.209 45 K HN 0.435 nan 8.250 nan 0.000 0.461 46 R N 2.478 122.967 120.500 -0.018 0.000 2.799 46 R HA 0.497 4.842 4.340 0.009 0.000 0.270 46 R C -0.547 175.815 176.300 0.102 0.000 1.010 46 R CA -1.104 54.997 56.100 0.002 0.000 0.916 46 R CB 1.544 31.790 30.300 -0.091 0.000 1.228 46 R HN 0.341 nan 8.270 nan 0.000 0.469 47 R N 1.264 121.841 120.500 0.129 0.000 2.670 47 R HA 0.445 4.790 4.340 0.009 0.000 0.289 47 R C -2.546 173.918 176.300 0.274 0.000 0.965 47 R CA -2.142 54.057 56.100 0.165 0.000 0.899 47 R CB 1.394 31.748 30.300 0.091 0.000 1.173 47 R HN 0.419 nan 8.270 nan 0.000 0.456 48 P HA 0.281 nan 4.420 nan 0.000 0.286 48 P C 0.056 177.424 177.300 0.113 0.000 1.269 48 P CA -0.347 62.823 63.100 0.116 0.000 0.787 48 P CB 0.672 32.398 31.700 0.042 0.000 0.920 49 M N 4.589 124.238 119.600 0.080 0.000 2.184 49 M HA 0.061 4.546 4.480 0.009 0.000 0.296 49 M C -1.273 175.008 176.300 -0.031 0.000 1.165 49 M CA -1.090 54.232 55.300 0.036 0.000 1.175 49 M CB -0.028 32.582 32.600 0.017 0.000 1.392 49 M HN 0.219 nan 8.290 nan 0.000 0.457 50 P HA -0.109 nan 4.420 nan 0.000 0.224 50 P C 0.664 177.841 177.300 -0.205 0.000 1.157 50 P CA 0.993 64.002 63.100 -0.152 0.000 0.799 50 P CB -0.231 31.357 31.700 -0.187 0.000 0.809 51 D N 0.862 121.139 120.400 -0.205 0.000 2.149 51 D HA -0.225 4.420 4.640 0.009 0.000 0.198 51 D C 1.358 177.673 176.300 0.025 0.000 0.990 51 D CA 1.295 55.181 54.000 -0.190 0.000 0.839 51 D CB -0.540 40.250 40.800 -0.017 0.000 0.948 51 D HN 0.179 nan 8.370 nan 0.000 0.460 52 E N 1.027 121.237 120.200 0.017 0.000 2.051 52 E HA -0.083 4.273 4.350 0.009 0.000 0.192 52 E C 2.380 178.992 176.600 0.020 0.000 0.991 52 E CA 1.499 57.922 56.400 0.039 0.000 0.799 52 E CB -0.250 29.468 29.700 0.031 0.000 0.748 52 E HN 0.434 nan 8.360 nan 0.000 0.449 53 A N 0.882 123.688 122.820 -0.023 0.000 1.883 53 A HA -0.207 4.119 4.320 0.009 0.000 0.217 53 A C 2.233 179.802 177.584 -0.026 0.000 1.186 53 A CA 1.323 53.336 52.037 -0.040 0.000 0.624 53 A CB -0.716 18.233 19.000 -0.086 0.000 0.822 53 A HN 0.173 nan 8.150 nan 0.000 0.444 54 I N -1.261 119.287 120.570 -0.036 0.000 2.127 54 I HA -0.283 3.893 4.170 0.009 0.000 0.241 54 I C 2.730 178.896 176.117 0.082 0.000 1.075 54 I CA 1.747 63.050 61.300 0.005 0.000 1.334 54 I CB -0.322 37.660 38.000 -0.029 0.000 1.040 54 I HN 0.335 nan 8.210 nan 0.000 0.405 55 R N 0.928 121.509 120.500 0.134 0.000 2.119 55 R HA -0.240 4.105 4.340 0.009 0.000 0.246 55 R C 1.934 178.272 176.300 0.063 0.000 1.146 55 R CA 1.970 58.143 56.100 0.122 0.000 0.962 55 R CB -0.169 30.209 30.300 0.131 0.000 0.863 55 R HN 0.444 nan 8.270 nan 0.000 0.442 56 E N -0.500 119.726 120.200 0.044 0.000 2.478 56 E HA -0.063 4.293 4.350 0.009 0.000 0.198 56 E C 0.014 176.627 176.600 0.022 0.000 1.046 56 E CA 0.282 56.699 56.400 0.028 0.000 0.870 56 E CB 0.112 29.823 29.700 0.019 0.000 0.818 56 E HN 0.347 nan 8.360 nan 0.000 0.527 57 M N 0.616 120.230 119.600 0.024 0.000 2.238 57 M HA 0.207 4.693 4.480 0.009 0.000 0.350 57 M C -0.086 176.230 176.300 0.027 0.000 1.138 57 M CA -0.284 55.028 55.300 0.020 0.000 1.040 57 M CB 1.286 33.892 32.600 0.010 0.000 1.639 57 M HN -0.235 nan 8.290 nan 0.000 0.451 58 N N 1.239 119.954 118.700 0.025 0.000 2.451 58 N HA 0.228 4.974 4.740 0.009 0.000 0.264 58 N C -1.243 174.284 175.510 0.027 0.000 1.167 58 N CA -0.072 52.993 53.050 0.025 0.000 0.898 58 N CB 0.266 38.766 38.487 0.022 0.000 1.176 58 N HN 0.535 nan 8.380 nan 0.000 0.507 59 C N -0.462 118.856 119.300 0.029 0.000 2.382 59 C HA 0.268 4.734 4.460 0.009 0.000 0.363 59 C C 1.635 176.639 174.990 0.023 0.000 1.213 59 C CA -0.766 58.272 59.018 0.033 0.000 2.363 59 C CB 1.312 29.076 27.740 0.041 0.000 2.397 59 C HN 0.505 nan 8.230 nan 0.000 0.573 60 D N 0.468 120.882 120.400 0.023 0.000 2.085 60 D HA 0.027 4.672 4.640 0.009 0.000 0.199 60 D C 0.413 176.708 176.300 -0.008 0.000 0.981 60 D CA 1.351 55.359 54.000 0.014 0.000 0.834 60 D CB 0.099 40.911 40.800 0.020 0.000 0.992 60 D HN 0.513 nan 8.370 nan 0.000 0.457 61 I N 0.382 120.933 120.570 -0.032 0.000 2.562 61 I HA 0.306 4.482 4.170 0.009 0.000 0.301 61 I C -1.106 174.901 176.117 -0.184 0.000 1.003 61 I CA -0.662 60.556 61.300 -0.136 0.000 1.127 61 I CB 1.803 39.681 38.000 -0.204 0.000 1.304 61 I HN -0.215 nan 8.210 nan 0.000 0.446 62 I N 7.023 127.431 120.570 -0.270 0.000 2.447 62 I HA 0.256 4.431 4.170 0.009 0.000 0.287 62 I C -1.464 174.454 176.117 -0.332 0.000 1.023 62 I CA -0.617 60.548 61.300 -0.224 0.000 1.083 62 I CB 1.577 39.514 38.000 -0.106 0.000 1.245 62 I HN 0.419 nan 8.210 nan 0.000 0.434 63 Y N 5.417 125.700 120.300 -0.028 0.000 2.367 63 Y HA 0.374 4.928 4.550 0.007 0.000 0.342 63 Y C 0.150 175.980 175.900 -0.117 0.000 0.979 63 Y CA -0.726 57.348 58.100 -0.044 0.000 1.161 63 Y CB 1.349 39.807 38.460 -0.002 0.000 1.155 63 Y HN 0.178 nan 8.280 nan 0.000 0.503 64 V N 5.321 125.238 119.914 0.005 0.000 2.364 64 V HA 0.320 4.445 4.120 0.009 0.000 0.272 64 V C -0.256 175.826 176.094 -0.021 0.000 1.036 64 V CA -0.803 61.459 62.300 -0.063 0.000 0.880 64 V CB 1.000 32.734 31.823 -0.148 0.000 0.991 64 V HN 0.470 nan 8.190 nan 0.000 0.460 65 V N 7.957 127.845 119.914 -0.044 0.000 2.350 65 V HA 0.362 4.487 4.120 0.009 0.000 0.285 65 V C -2.432 173.658 176.094 -0.007 0.000 1.014 65 V CA -1.968 60.315 62.300 -0.029 0.000 0.831 65 V CB 1.941 33.722 31.823 -0.069 0.000 1.000 65 V HN 0.736 nan 8.190 nan 0.000 0.433 66 P HA 0.159 nan 4.420 nan 0.000 0.279 66 P C -0.268 177.127 177.300 0.159 0.000 1.318 66 P CA -0.393 62.868 63.100 0.269 0.000 0.819 66 P CB 0.681 32.592 31.700 0.351 0.000 0.927 67 L N 5.767 126.904 121.223 -0.144 0.000 2.388 67 L HA 0.310 4.655 4.340 0.009 0.000 0.252 67 L C -1.196 175.308 176.870 -0.610 0.000 1.357 67 L CA 0.345 54.983 54.840 -0.337 0.000 1.214 67 L CB -1.961 39.879 42.059 -0.366 0.000 1.392 67 L HN 0.131 nan 8.230 nan 0.000 0.432 68 F N 1.717 121.643 119.950 -0.039 0.000 2.588 68 F HA 0.376 4.908 4.527 0.008 0.000 0.310 68 F C 0.927 176.680 175.800 -0.077 0.000 1.082 68 F CA -0.869 57.106 58.000 -0.041 0.000 0.929 68 F CB 1.408 40.376 39.000 -0.053 0.000 1.254 68 F HN -0.105 nan 8.300 nan 0.000 0.455 69 I N 0.076 120.733 120.570 0.144 0.000 2.480 69 I HA -0.002 4.174 4.170 0.009 0.000 0.251 69 I C 0.932 177.057 176.117 0.013 0.000 1.124 69 I CA 0.926 62.257 61.300 0.051 0.000 1.444 69 I CB -0.870 37.157 38.000 0.045 0.000 1.098 69 I HN 0.504 nan 8.210 nan 0.000 0.428 70 S N -1.248 114.471 115.700 0.031 0.000 2.638 70 S HA 0.415 4.890 4.470 0.009 0.000 0.302 70 S C -0.601 173.953 174.600 -0.076 0.000 1.096 70 S CA -0.548 57.645 58.200 -0.011 0.000 0.953 70 S CB 1.370 64.589 63.200 0.032 0.000 1.107 70 S HN 0.072 nan 8.310 nan 0.000 0.503 71 Y N 1.722 122.022 120.300 0.000 0.000 2.851 71 Y HA 0.379 4.934 4.550 0.008 0.000 0.369 71 Y C 1.376 177.250 175.900 -0.043 0.000 1.226 71 Y CA 0.057 58.141 58.100 -0.027 0.000 1.949 71 Y CB -0.673 37.780 38.460 -0.012 0.000 2.059 71 Y HN 0.931 nan 8.280 nan 0.000 0.420 72 G N -0.290 108.530 108.800 0.034 0.000 2.562 72 G HA2 0.264 4.230 3.960 0.009 0.000 0.275 72 G HA3 0.264 4.230 3.960 0.009 0.000 0.275 72 G C 0.894 175.801 174.900 0.013 0.000 1.196 72 G CA -0.644 44.463 45.100 0.011 0.000 0.908 72 G HN 0.558 nan 8.290 nan 0.000 0.524 73 L N -0.543 120.712 121.223 0.053 0.000 2.103 73 L HA -0.247 4.098 4.340 0.009 0.000 0.215 73 L C 2.573 179.457 176.870 0.023 0.000 1.080 73 L CA 1.513 56.383 54.840 0.050 0.000 0.764 73 L CB -0.706 41.391 42.059 0.062 0.000 0.890 73 L HN 0.549 nan 8.230 nan 0.000 0.435 74 H N -0.857 118.110 119.070 -0.171 0.000 2.394 74 H HA -0.158 4.403 4.556 0.009 0.000 0.297 74 H C 2.130 177.281 175.328 -0.294 0.000 1.113 74 H CA 1.868 57.761 56.048 -0.258 0.000 1.277 74 H CB -0.279 29.211 29.762 -0.454 0.000 1.370 74 H HN 0.138 nan 8.280 nan 0.000 0.506 75 V N -0.618 119.184 119.914 -0.188 0.000 2.575 75 V HA -0.099 4.026 4.120 0.009 0.000 0.242 75 V C 2.311 178.424 176.094 0.031 0.000 1.045 75 V CA 1.691 63.913 62.300 -0.130 0.000 1.065 75 V CB -0.365 31.356 31.823 -0.170 0.000 0.717 75 V HN 0.631 nan 8.190 nan 0.000 0.467 76 T N -2.679 111.915 114.554 0.066 0.000 3.088 76 T HA 0.042 4.397 4.350 0.009 0.000 0.259 76 T C 1.264 175.978 174.700 0.024 0.000 1.122 76 T CA 1.299 63.438 62.100 0.065 0.000 1.095 76 T CB 0.553 69.449 68.868 0.047 0.000 0.930 76 T HN 0.543 nan 8.240 nan 0.000 0.508 77 E N 0.472 120.672 120.200 0.000 0.000 3.161 77 E HA 0.075 4.430 4.350 0.009 0.000 0.197 77 E C 1.224 177.803 176.600 -0.035 0.000 1.204 77 E CA 0.093 56.484 56.400 -0.014 0.000 1.180 77 E CB 0.341 30.029 29.700 -0.019 0.000 2.346 77 E HN 0.098 nan 8.360 nan 0.000 0.537 78 D N 1.490 121.842 120.400 -0.079 0.000 2.160 78 D HA -0.243 4.402 4.640 0.009 0.000 0.189 78 D C 2.056 178.308 176.300 -0.080 0.000 1.003 78 D CA 1.372 55.306 54.000 -0.110 0.000 0.846 78 D CB -0.528 40.140 40.800 -0.220 0.000 0.949 78 D HN 0.146 nan 8.370 nan 0.000 0.446 79 L N 1.343 122.521 121.223 -0.075 0.000 1.994 79 L HA -0.073 4.272 4.340 0.009 0.000 0.208 79 L C -0.986 175.841 176.870 -0.071 0.000 1.071 79 L CA 1.910 56.706 54.840 -0.073 0.000 0.745 79 L CB -1.420 40.605 42.059 -0.057 0.000 0.892 79 L HN 0.007 nan 8.230 nan 0.000 0.431 80 P HA -0.130 nan 4.420 nan 0.000 0.220 80 P C 0.726 178.069 177.300 0.072 0.000 1.148 80 P CA 1.397 64.526 63.100 0.049 0.000 0.803 80 P CB -0.137 31.632 31.700 0.114 0.000 0.782 81 D N 0.155 120.571 120.400 0.027 0.000 2.092 81 D HA -0.114 4.532 4.640 0.009 0.000 0.193 81 D C 1.740 178.054 176.300 0.023 0.000 0.994 81 D CA 1.031 55.048 54.000 0.028 0.000 0.828 81 D CB -0.784 40.015 40.800 -0.001 0.000 0.963 81 D HN 0.055 nan 8.370 nan 0.000 0.450 82 L N -0.073 121.135 121.223 -0.026 0.000 2.642 82 L HA -0.053 4.292 4.340 0.009 0.000 0.236 82 L C 1.517 178.321 176.870 -0.111 0.000 1.169 82 L CA 1.038 55.846 54.840 -0.054 0.000 0.851 82 L CB -0.632 41.375 42.059 -0.087 0.000 0.968 82 L HN 0.087 nan 8.230 nan 0.000 0.453 83 L N -2.093 119.086 121.223 -0.073 0.000 3.515 83 L HA 0.370 4.716 4.340 0.009 0.000 0.322 83 L C 1.151 178.217 176.870 0.327 0.000 1.225 83 L CA 0.180 54.951 54.840 -0.115 0.000 1.104 83 L CB 0.333 42.120 42.059 -0.454 0.000 1.506 83 L HN 0.134 nan 8.230 nan 0.000 0.624 84 G N 0.696 109.657 108.800 0.267 0.000 2.225 84 G HA2 -0.295 3.670 3.960 0.009 0.000 0.264 84 G HA3 -0.295 3.670 3.960 0.009 0.000 0.264 84 G C -0.277 174.803 174.900 0.301 0.000 1.060 84 G CA -0.078 45.178 45.100 0.260 0.000 0.833 84 G HN 0.105 nan 8.290 nan 0.000 0.498 85 F N 0.814 120.781 119.950 0.027 0.000 2.458 85 F HA 0.588 5.119 4.527 0.007 0.000 0.330 85 F C -1.399 174.408 175.800 0.011 0.000 1.082 85 F CA -2.632 55.380 58.000 0.020 0.000 0.995 85 F CB 1.620 40.624 39.000 0.006 0.000 1.170 85 F HN -0.082 nan 8.300 nan 0.000 0.478 86 P HA 0.047 nan 4.420 nan 0.000 0.266 86 P C -0.487 176.860 177.300 0.079 0.000 1.193 86 P CA 0.077 63.205 63.100 0.047 0.000 0.770 86 P CB 0.559 32.262 31.700 0.006 0.000 0.836 87 R N 0.943 121.470 120.500 0.044 0.000 2.637 87 R HA 0.584 4.929 4.340 0.009 0.000 0.269 87 R C 0.955 177.262 176.300 0.011 0.000 1.089 87 R CA 0.533 56.652 56.100 0.032 0.000 1.177 87 R CB 0.028 30.337 30.300 0.015 0.000 1.091 87 R HN 0.854 nan 8.270 nan 0.000 0.540 88 G N 0.181 108.978 108.800 -0.005 0.000 2.362 88 G HA2 -0.130 3.835 3.960 0.009 0.000 0.517 88 G HA3 -0.130 3.835 3.960 0.009 0.000 0.517 88 G C -1.194 173.628 174.900 -0.130 0.000 1.256 88 G CA -1.037 44.025 45.100 -0.063 0.000 1.027 88 G HN 0.388 nan 8.290 nan 0.000 0.491 89 R N 0.348 120.666 120.500 -0.303 0.000 2.577 89 R HA 0.691 5.037 4.340 0.009 0.000 0.269 89 R C 0.794 176.938 176.300 -0.260 0.000 1.084 89 R CA 0.532 56.230 56.100 -0.670 0.000 1.163 89 R CB 0.243 30.029 30.300 -0.856 0.000 1.100 89 R HN 2.624 nan 8.270 nan 0.000 0.547 90 G N 0.590 109.331 108.800 -0.099 0.000 2.663 90 G HA2 -0.166 3.799 3.960 0.009 0.000 0.686 90 G HA3 -0.166 3.799 3.960 0.009 0.000 0.686 90 G C -0.303 174.683 174.900 0.143 0.000 1.288 90 G CA -0.948 44.196 45.100 0.073 0.000 0.836 90 G HN 0.465 nan 8.290 nan 0.000 0.584 91 I N 0.581 121.230 120.570 0.131 0.000 2.710 91 I HA 0.202 4.378 4.170 0.009 0.000 0.286 91 I C 0.697 176.896 176.117 0.136 0.000 1.181 91 I CA 0.638 62.020 61.300 0.137 0.000 1.430 91 I CB 0.570 38.644 38.000 0.123 0.000 1.367 91 I HN 0.393 nan 8.210 nan 0.000 0.577 92 K N 6.376 126.882 120.400 0.176 0.000 2.507 92 K HA 0.377 4.703 4.320 0.009 0.000 0.252 92 K C -0.943 175.845 176.600 0.314 0.000 0.943 92 K CA -0.709 55.715 56.287 0.229 0.000 0.808 92 K CB 2.220 34.907 32.500 0.311 0.000 1.142 92 K HN 0.616 nan 8.250 nan 0.000 0.426 93 E N 1.789 122.133 120.200 0.241 0.000 2.222 93 E HA 0.734 5.089 4.350 0.009 0.000 0.267 93 E C -0.573 176.106 176.600 0.132 0.000 0.884 93 E CA -1.024 55.539 56.400 0.272 0.000 0.764 93 E CB 2.033 31.831 29.700 0.163 0.000 1.169 93 E HN 0.629 nan 8.360 nan 0.000 0.413 94 G N 2.106 111.016 108.800 0.184 0.000 2.793 94 G HA2 0.354 4.320 3.960 0.009 0.000 0.248 94 G HA3 0.354 4.320 3.960 0.009 0.000 0.248 94 G C -1.250 173.742 174.900 0.154 0.000 1.198 94 G CA -0.646 44.399 45.100 -0.092 0.000 0.865 94 G HN 0.509 nan 8.290 nan 0.000 0.534 95 E N -0.827 119.434 120.200 0.101 0.000 2.293 95 E HA 0.522 4.878 4.350 0.009 0.000 0.270 95 E C -2.072 174.740 176.600 0.354 0.000 0.879 95 E CA -0.606 55.922 56.400 0.213 0.000 0.756 95 E CB 3.134 32.885 29.700 0.085 0.000 1.208 95 E HN 0.254 nan 8.360 nan 0.000 0.428 96 F N 1.858 121.914 119.950 0.176 0.000 2.499 96 F HA 0.218 4.749 4.527 0.007 0.000 0.333 96 F C -0.178 175.664 175.800 0.070 0.000 1.138 96 F CA -0.561 57.528 58.000 0.149 0.000 0.945 96 F CB 0.929 40.011 39.000 0.137 0.000 1.181 96 F HN 0.581 nan 8.300 nan 0.000 0.435 97 E N 4.213 124.164 120.200 -0.416 0.000 2.199 97 E HA -0.224 4.131 4.350 0.009 0.000 0.208 97 E C 1.052 177.568 176.600 -0.140 0.000 1.310 97 E CA 0.896 57.069 56.400 -0.378 0.000 0.709 97 E CB -1.152 28.182 29.700 -0.610 0.000 1.127 97 E HN 1.269 nan 8.360 nan 0.000 0.354 98 G N 0.455 109.216 108.800 -0.064 0.000 2.233 98 G HA2 -0.377 3.589 3.960 0.009 0.000 0.270 98 G HA3 -0.377 3.589 3.960 0.009 0.000 0.270 98 G C 0.051 174.960 174.900 0.015 0.000 1.011 98 G CA 1.141 46.230 45.100 -0.018 0.000 0.762 98 G HN 0.309 nan 8.290 nan 0.000 0.511 99 K N -0.506 119.926 120.400 0.053 0.000 2.259 99 K HA 0.471 4.796 4.320 0.009 0.000 0.249 99 K C 0.059 176.715 176.600 0.094 0.000 0.942 99 K CA -0.987 55.341 56.287 0.068 0.000 0.816 99 K CB 1.975 34.523 32.500 0.079 0.000 1.155 99 K HN 0.129 nan 8.250 nan 0.000 0.428 100 K N 1.835 122.269 120.400 0.056 0.000 2.322 100 K HA 0.225 4.550 4.320 0.009 0.000 0.283 100 K C -0.964 175.658 176.600 0.037 0.000 1.042 100 K CA -0.318 56.005 56.287 0.059 0.000 0.958 100 K CB 0.749 33.260 32.500 0.019 0.000 0.984 100 K HN 0.255 nan 8.250 nan 0.000 0.473 101 V N 4.633 124.613 119.914 0.110 0.000 2.680 101 V HA 0.416 4.541 4.120 0.009 0.000 0.309 101 V C -0.982 175.147 176.094 0.057 0.000 1.052 101 V CA -0.923 61.392 62.300 0.025 0.000 0.908 101 V CB 2.130 33.954 31.823 0.001 0.000 1.001 101 V HN 0.556 nan 8.190 nan 0.000 0.431 102 V N 5.324 125.198 119.914 -0.067 0.000 2.407 102 V HA 0.468 4.593 4.120 0.009 0.000 0.291 102 V C -0.184 175.928 176.094 0.031 0.000 1.018 102 V CA -0.437 61.894 62.300 0.052 0.000 0.842 102 V CB 1.755 33.642 31.823 0.106 0.000 0.996 102 V HN 0.648 nan 8.190 nan 0.000 0.426 103 I N 4.226 124.814 120.570 0.030 0.000 2.322 103 I HA 0.241 4.416 4.170 0.009 0.000 0.292 103 I C 0.467 176.642 176.117 0.096 0.000 1.060 103 I CA 0.024 61.323 61.300 -0.000 0.000 1.309 103 I CB 0.607 38.575 38.000 -0.054 0.000 1.415 103 I HN 0.576 nan 8.210 nan 0.000 0.492 104 C N 5.077 124.435 119.300 0.097 0.000 2.470 104 C HA 0.194 4.660 4.460 0.009 0.000 0.350 104 C C 0.993 176.039 174.990 0.092 0.000 1.341 104 C CA -0.673 58.410 59.018 0.108 0.000 2.440 104 C CB 0.125 27.920 27.740 0.092 0.000 2.295 104 C HN 0.652 nan 8.230 nan 0.000 0.645 105 E N 1.845 122.095 120.200 0.084 0.000 2.374 105 E HA 0.218 4.574 4.350 0.009 0.000 0.260 105 E C -2.131 174.441 176.600 -0.048 0.000 1.101 105 E CA -0.839 55.594 56.400 0.055 0.000 0.907 105 E CB 0.192 29.944 29.700 0.088 0.000 1.014 105 E HN 0.480 nan 8.360 nan 0.000 0.427 106 P HA -0.031 nan 4.420 nan 0.000 0.269 106 P C 0.736 177.976 177.300 -0.101 0.000 1.215 106 P CA 0.243 63.264 63.100 -0.131 0.000 0.780 106 P CB 0.442 31.992 31.700 -0.250 0.000 0.898 107 I N -1.012 119.528 120.570 -0.050 0.000 2.614 107 I HA -0.030 4.146 4.170 0.009 0.000 0.258 107 I C 2.092 178.188 176.117 -0.035 0.000 1.189 107 I CA 1.323 62.599 61.300 -0.040 0.000 1.462 107 I CB -1.270 36.700 38.000 -0.049 0.000 1.092 107 I HN 0.322 nan 8.210 nan 0.000 0.442 108 G N 1.664 110.437 108.800 -0.046 0.000 2.556 108 G HA2 -0.301 3.665 3.960 0.009 0.000 0.220 108 G HA3 -0.301 3.665 3.960 0.009 0.000 0.220 108 G C 1.477 176.359 174.900 -0.030 0.000 1.156 108 G CA 1.260 46.342 45.100 -0.030 0.000 0.766 108 G HN 0.640 nan 8.290 nan 0.000 0.583 109 E N 0.506 120.674 120.200 -0.053 0.000 2.511 109 E HA 0.014 4.369 4.350 0.009 0.000 0.196 109 E C 0.225 176.748 176.600 -0.128 0.000 1.066 109 E CA -0.305 56.052 56.400 -0.071 0.000 0.871 109 E CB 0.148 29.808 29.700 -0.067 0.000 0.863 109 E HN 0.381 nan 8.360 nan 0.000 0.520 110 D N -0.587 119.763 120.400 -0.083 0.000 2.382 110 D HA -0.049 4.597 4.640 0.009 0.000 0.245 110 D C 0.605 176.882 176.300 -0.039 0.000 1.120 110 D CA -0.046 53.892 54.000 -0.103 0.000 0.890 110 D CB 0.690 41.505 40.800 0.026 0.000 1.201 110 D HN -0.016 nan 8.370 nan 0.000 0.433 111 Y N 2.540 122.830 120.300 -0.016 0.000 2.193 111 Y HA -0.240 4.315 4.550 0.009 0.000 0.285 111 Y C 2.004 177.978 175.900 0.124 0.000 1.166 111 Y CA 0.802 58.907 58.100 0.008 0.000 1.181 111 Y CB -0.508 37.904 38.460 -0.081 0.000 0.976 111 Y HN 0.455 nan 8.280 nan 0.000 0.520 112 F N -0.947 119.164 119.950 0.268 0.000 2.161 112 F HA -0.216 4.316 4.527 0.008 0.000 0.300 112 F C 2.380 178.279 175.800 0.165 0.000 1.089 112 F CA 0.950 59.068 58.000 0.196 0.000 1.282 112 F CB -1.255 37.799 39.000 0.089 0.000 1.010 112 F HN -0.174 nan 8.300 nan 0.000 0.485 113 V N -0.460 119.619 119.914 0.275 0.000 2.287 113 V HA -0.333 3.792 4.120 0.009 0.000 0.248 113 V C 2.272 178.444 176.094 0.130 0.000 1.053 113 V CA 2.382 64.772 62.300 0.151 0.000 1.027 113 V CB -1.345 30.524 31.823 0.077 0.000 0.646 113 V HN 0.365 nan 8.190 nan 0.000 0.447 114 T N -0.859 113.775 114.554 0.133 0.000 2.635 114 T HA -0.286 4.070 4.350 0.009 0.000 0.267 114 T C 1.792 176.485 174.700 -0.010 0.000 1.040 114 T CA 2.282 64.408 62.100 0.044 0.000 1.156 114 T CB -0.496 68.403 68.868 0.052 0.000 0.863 114 T HN 0.475 nan 8.240 nan 0.000 0.430 115 Y N 1.103 121.471 120.300 0.113 0.000 2.509 115 Y HA 0.165 4.721 4.550 0.009 0.000 0.293 115 Y C 2.553 178.505 175.900 0.087 0.000 1.133 115 Y CA 0.317 58.486 58.100 0.114 0.000 1.283 115 Y CB -0.476 38.096 38.460 0.187 0.000 1.001 115 Y HN 0.229 nan 8.280 nan 0.000 0.555 116 A N -0.026 122.919 122.820 0.209 0.000 1.897 116 A HA -0.107 4.218 4.320 0.009 0.000 0.215 116 A C 2.158 179.769 177.584 0.045 0.000 1.181 116 A CA 1.278 53.389 52.037 0.124 0.000 0.620 116 A CB -0.813 18.246 19.000 0.100 0.000 0.821 116 A HN 0.420 nan 8.150 nan 0.000 0.443 117 I N -0.146 120.428 120.570 0.007 0.000 2.058 117 I HA -0.320 3.856 4.170 0.009 0.000 0.235 117 I C 2.426 178.456 176.117 -0.144 0.000 1.053 117 I CA 1.584 62.849 61.300 -0.059 0.000 1.313 117 I CB -0.607 37.352 38.000 -0.069 0.000 1.039 117 I HN 0.280 nan 8.210 nan 0.000 0.396 118 L N 0.439 121.531 121.223 -0.219 0.000 2.051 118 L HA -0.292 4.053 4.340 0.009 0.000 0.214 118 L C 2.251 178.850 176.870 -0.452 0.000 1.076 118 L CA 1.861 56.419 54.840 -0.470 0.000 0.758 118 L CB -0.817 40.983 42.059 -0.431 0.000 0.890 118 L HN 0.362 nan 8.230 nan 0.000 0.433 119 N N -0.906 117.744 118.700 -0.084 0.000 2.459 119 N HA -0.150 4.595 4.740 0.009 0.000 0.181 119 N C 1.939 177.455 175.510 0.010 0.000 1.046 119 N CA 0.895 53.978 53.050 0.055 0.000 0.904 119 N CB 0.073 38.654 38.487 0.158 0.000 0.964 119 N HN 0.133 nan 8.380 nan 0.000 0.444 120 S N -1.236 114.438 115.700 -0.044 0.000 2.399 120 S HA -0.051 4.424 4.470 0.009 0.000 0.231 120 S C 1.674 176.244 174.600 -0.048 0.000 1.022 120 S CA 1.138 59.319 58.200 -0.032 0.000 0.983 120 S CB -0.174 63.005 63.200 -0.036 0.000 0.803 120 S HN 0.158 nan 8.310 nan 0.000 0.480 121 V N 0.900 120.730 119.914 -0.140 0.000 2.273 121 V HA 0.017 4.142 4.120 0.009 0.000 0.242 121 V C 2.100 178.223 176.094 0.047 0.000 1.035 121 V CA 1.478 63.709 62.300 -0.115 0.000 1.013 121 V CB -0.915 30.755 31.823 -0.255 0.000 0.652 121 V HN 0.444 nan 8.190 nan 0.000 0.452 122 F N 0.542 120.511 119.950 0.032 0.000 2.234 122 F HA 0.067 4.599 4.527 0.009 0.000 0.299 122 F C 1.684 177.505 175.800 0.035 0.000 1.087 122 F CA 0.357 58.379 58.000 0.036 0.000 1.340 122 F CB -0.972 38.059 39.000 0.052 0.000 1.031 122 F HN 0.167 nan 8.300 nan 0.000 0.500 123 R N 0.103 120.732 120.500 0.214 0.000 3.516 123 R HA -0.197 4.148 4.340 0.009 0.000 0.271 123 R C -0.612 175.760 176.300 0.119 0.000 1.098 123 R CA -0.034 56.144 56.100 0.129 0.000 0.732 123 R CB -2.341 28.012 30.300 0.088 0.000 1.152 123 R HN 0.056 nan 8.270 nan 0.000 0.455 124 I N 1.342 122.001 120.570 0.147 0.000 2.752 124 I HA 0.035 4.210 4.170 0.009 0.000 0.289 124 I C 1.872 178.031 176.117 0.070 0.000 1.197 124 I CA 1.659 63.019 61.300 0.099 0.000 1.432 124 I CB -0.686 37.377 38.000 0.104 0.000 1.359 124 I HN 0.592 nan 8.210 nan 0.000 0.571 125 G N 0.000 108.827 108.800 0.045 0.000 5.446 125 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 125 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 125 G CA 0.000 45.118 45.100 0.031 0.000 0.502 125 G HN 0.000 nan 8.290 nan 0.000 0.925