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 7rat_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.296 56.287 0.014 0.000 0.838 1 K CB 0.000 32.509 32.500 0.014 0.000 1.064 2 E N 1.799 122.011 120.200 0.019 0.000 2.452 2 E HA -0.001 4.349 4.350 0.001 0.000 0.261 2 E C -0.270 176.348 176.600 0.031 0.000 0.987 2 E CA 0.219 56.633 56.400 0.024 0.000 0.926 2 E CB 0.654 30.367 29.700 0.023 0.000 0.934 2 E HN 0.504 nan 8.360 nan 0.000 0.452 3 T N 1.197 115.772 114.554 0.035 0.000 2.813 3 T HA 0.308 4.658 4.350 0.001 0.000 0.297 3 T C 1.159 175.893 174.700 0.056 0.000 1.036 3 T CA -0.189 61.935 62.100 0.040 0.000 1.044 3 T CB 1.518 70.408 68.868 0.037 0.000 0.993 3 T HN 0.500 nan 8.240 nan 0.000 0.535 4 A N 1.255 124.110 122.820 0.060 0.000 1.930 4 A HA 0.223 4.543 4.320 0.001 0.000 0.217 4 A C 2.663 180.317 177.584 0.117 0.000 1.175 4 A CA 1.662 53.751 52.037 0.087 0.000 0.627 4 A CB -1.530 17.513 19.000 0.071 0.000 0.815 4 A HN 1.240 nan 8.150 nan 0.000 0.443 5 A N -0.005 122.864 122.820 0.081 0.000 1.877 5 A HA 0.123 4.444 4.320 0.001 0.000 0.216 5 A C 2.512 180.186 177.584 0.150 0.000 1.186 5 A CA 2.212 54.300 52.037 0.086 0.000 0.620 5 A CB -1.048 17.970 19.000 0.031 0.000 0.822 5 A HN 1.069 nan 8.150 nan 0.000 0.443 6 A N -0.456 122.426 122.820 0.104 0.000 1.930 6 A HA -0.144 4.176 4.320 0.001 0.000 0.217 6 A C 2.142 179.782 177.584 0.094 0.000 1.175 6 A CA 1.909 54.000 52.037 0.091 0.000 0.627 6 A CB -0.425 18.609 19.000 0.056 0.000 0.815 6 A HN 0.553 nan 8.150 nan 0.000 0.443 7 K N -1.443 119.015 120.400 0.097 0.000 2.097 7 K HA -0.150 4.170 4.320 0.001 0.000 0.205 7 K C 1.786 178.423 176.600 0.063 0.000 1.050 7 K CA 1.473 57.797 56.287 0.062 0.000 0.938 7 K CB -0.312 32.229 32.500 0.069 0.000 0.718 7 K HN 0.417 nan 8.250 nan 0.000 0.442 8 F N 2.375 122.351 119.950 0.043 0.000 2.102 8 F HA -0.181 4.346 4.527 0.001 0.000 0.298 8 F C 1.877 177.718 175.800 0.068 0.000 1.105 8 F CA 1.787 59.860 58.000 0.121 0.000 1.239 8 F CB -0.086 39.000 39.000 0.142 0.000 0.991 8 F HN 0.118 nan 8.300 nan 0.000 0.474 9 E N -0.042 120.306 120.200 0.246 0.000 2.058 9 E HA -0.294 4.056 4.350 0.001 0.000 0.194 9 E C 2.360 178.942 176.600 -0.029 0.000 0.997 9 E CA 1.462 57.938 56.400 0.127 0.000 0.801 9 E CB -0.337 29.449 29.700 0.143 0.000 0.746 9 E HN 0.398 nan 8.360 nan 0.000 0.450 10 R N 0.952 121.429 120.500 -0.039 0.000 2.073 10 R HA -0.186 4.154 4.340 0.001 0.000 0.234 10 R C 2.225 178.429 176.300 -0.161 0.000 1.134 10 R CA 1.725 57.783 56.100 -0.069 0.000 0.952 10 R CB 0.023 30.293 30.300 -0.051 0.000 0.850 10 R HN 0.198 nan 8.270 nan 0.000 0.433 11 Q N -1.485 118.086 119.800 -0.382 0.000 2.172 11 Q HA -0.099 4.241 4.340 0.001 0.000 0.200 11 Q C 0.965 176.290 176.000 -1.124 0.000 0.964 11 Q CA 0.938 56.291 55.803 -0.751 0.000 0.855 11 Q CB 0.350 28.451 28.738 -1.062 0.000 0.918 11 Q HN 0.589 nan 8.270 nan 0.000 0.444 12 H N -2.140 116.579 119.070 -0.585 0.000 3.360 12 H HA 0.248 4.804 4.556 0.000 0.000 0.262 12 H C -0.047 175.078 175.328 -0.338 0.000 1.149 12 H CA -0.046 55.574 56.048 -0.714 0.000 1.181 12 H CB 0.855 29.962 29.762 -1.093 0.000 1.564 12 H HN 0.091 nan 8.280 nan 0.000 0.565 13 M N 1.463 121.023 119.600 -0.067 0.000 2.157 13 M HA 0.203 4.684 4.480 0.001 0.000 0.354 13 M C -0.392 175.947 176.300 0.064 0.000 1.170 13 M CA -0.378 54.943 55.300 0.035 0.000 1.060 13 M CB 1.306 33.950 32.600 0.073 0.000 1.615 13 M HN -0.027 nan 8.290 nan 0.000 0.460 14 D N 1.193 121.591 120.400 -0.002 0.000 2.468 14 D HA 0.317 4.957 4.640 0.001 0.000 0.272 14 D C -0.037 176.272 176.300 0.015 0.000 1.221 14 D CA -0.013 53.962 54.000 -0.041 0.000 0.860 14 D CB 0.733 41.451 40.800 -0.137 0.000 1.190 14 D HN 0.422 nan 8.370 nan 0.000 0.509 15 S N -0.141 115.588 115.700 0.048 0.000 2.603 15 S HA -0.076 4.394 4.470 0.001 0.000 0.220 15 S C 1.884 176.529 174.600 0.076 0.000 0.967 15 S CA 0.588 58.831 58.200 0.071 0.000 0.920 15 S CB 0.143 63.378 63.200 0.058 0.000 0.773 15 S HN 0.539 nan 8.310 nan 0.000 0.529 16 S N 1.462 117.206 115.700 0.073 0.000 2.496 16 S HA 0.010 4.481 4.470 0.001 0.000 0.224 16 S C 0.906 175.557 174.600 0.085 0.000 0.996 16 S CA 0.550 58.787 58.200 0.062 0.000 0.927 16 S CB -0.271 62.950 63.200 0.036 0.000 0.774 16 S HN 0.519 nan 8.310 nan 0.000 0.524 17 T N -1.074 113.570 114.554 0.150 0.000 2.903 17 T HA 0.605 4.955 4.350 0.001 0.000 0.299 17 T C 0.503 175.285 174.700 0.136 0.000 1.093 17 T CA -0.087 62.091 62.100 0.130 0.000 1.002 17 T CB 1.716 70.677 68.868 0.155 0.000 1.127 17 T HN 0.157 nan 8.240 nan 0.000 0.488 18 S N 0.136 115.812 115.700 -0.041 0.000 2.535 18 S HA 0.635 5.106 4.470 0.001 0.000 0.214 18 S C 0.723 175.089 174.600 -0.391 0.000 0.980 18 S CA 0.056 58.194 58.200 -0.104 0.000 0.907 18 S CB -0.314 62.848 63.200 -0.064 0.000 0.790 18 S HN 1.527 nan 8.310 nan 0.000 0.510 19 A N 0.287 122.719 122.820 -0.646 0.000 2.515 19 A HA 0.782 5.102 4.320 0.001 0.000 0.292 19 A C -1.046 176.059 177.584 -0.798 0.000 1.065 19 A CA -0.511 50.995 52.037 -0.884 0.000 0.641 19 A CB 0.064 18.804 19.000 -0.433 0.000 1.306 19 A HN 0.946 nan 8.150 nan 0.000 0.441 20 A N 0.290 122.673 122.820 -0.728 0.000 2.366 20 A HA 0.557 4.877 4.320 0.001 0.000 0.272 20 A C 1.125 178.536 177.584 -0.289 0.000 1.135 20 A CA 0.426 52.033 52.037 -0.718 0.000 0.804 20 A CB -0.038 18.590 19.000 -0.619 0.000 1.064 20 A HN 2.033 nan 8.150 nan 0.000 0.499 21 S N 0.816 116.447 115.700 -0.116 0.000 2.517 21 S HA 0.290 4.760 4.470 0.001 0.000 0.214 21 S C 0.589 175.180 174.600 -0.015 0.000 0.991 21 S CA 0.524 58.691 58.200 -0.055 0.000 0.906 21 S CB -0.438 62.751 63.200 -0.018 0.000 0.789 21 S HN 1.846 nan 8.310 nan 0.000 0.513 22 S N 0.417 116.131 115.700 0.023 0.000 2.588 22 S HA 0.475 4.945 4.470 0.001 0.000 0.269 22 S C 0.613 175.252 174.600 0.066 0.000 1.157 22 S CA 0.007 58.229 58.200 0.036 0.000 0.824 22 S CB 0.948 64.172 63.200 0.040 0.000 1.126 22 S HN 0.445 nan 8.310 nan 0.000 0.464 23 S N 1.084 116.815 115.700 0.052 0.000 2.465 23 S HA -0.101 4.369 4.470 0.001 0.000 0.241 23 S C 0.957 175.613 174.600 0.093 0.000 1.000 23 S CA 1.079 59.320 58.200 0.068 0.000 0.964 23 S CB -0.820 62.408 63.200 0.047 0.000 0.763 23 S HN 0.693 nan 8.310 nan 0.000 0.512 24 N N 0.132 118.883 118.700 0.085 0.000 2.398 24 N HA 0.089 4.829 4.740 0.001 0.000 0.188 24 N C 0.879 176.432 175.510 0.073 0.000 1.122 24 N CA 0.197 53.290 53.050 0.071 0.000 0.866 24 N CB -0.241 38.268 38.487 0.036 0.000 0.970 24 N HN 0.617 nan 8.380 nan 0.000 0.462 25 Y N 1.286 121.577 120.300 -0.015 0.000 2.053 25 Y HA -0.337 4.214 4.550 0.001 0.000 0.277 25 Y C 2.441 178.295 175.900 -0.077 0.000 1.159 25 Y CA 1.677 59.744 58.100 -0.055 0.000 1.125 25 Y CB -0.544 37.891 38.460 -0.043 0.000 0.969 25 Y HN 0.057 nan 8.280 nan 0.000 0.492 26 c N 0.896 119.555 118.600 0.099 0.000 2.413 26 c HA -0.227 4.343 4.570 0.001 0.000 0.276 26 c C 2.559 176.618 174.090 -0.052 0.000 1.236 26 c CA 1.470 57.811 56.329 0.020 0.000 1.735 26 c CB -1.449 41.169 42.510 0.179 0.000 2.031 26 c HN 0.654 nan 8.230 nan 0.000 0.474 27 N N 0.641 119.383 118.700 0.069 0.000 2.069 27 N HA -0.157 4.583 4.740 0.001 0.000 0.191 27 N C 1.772 177.264 175.510 -0.030 0.000 1.031 27 N CA 1.489 54.599 53.050 0.100 0.000 0.852 27 N CB -0.590 37.955 38.487 0.096 0.000 1.018 27 N HN 0.662 nan 8.380 nan 0.000 0.423 28 Q N -0.321 119.407 119.800 -0.119 0.000 2.020 28 Q HA 0.008 4.348 4.340 0.001 0.000 0.202 28 Q C 2.057 177.891 176.000 -0.277 0.000 0.982 28 Q CA 1.104 56.800 55.803 -0.180 0.000 0.838 28 Q CB -0.060 28.555 28.738 -0.205 0.000 0.899 28 Q HN 0.307 nan 8.270 nan 0.000 0.423 29 M N -0.309 119.002 119.600 -0.482 0.000 2.132 29 M HA -0.091 4.389 4.480 0.001 0.000 0.263 29 M C 2.111 178.235 176.300 -0.294 0.000 1.065 29 M CA 1.267 56.196 55.300 -0.618 0.000 1.122 29 M CB -0.595 31.189 32.600 -1.361 0.000 1.365 29 M HN 0.326 nan 8.290 nan 0.000 0.411 30 M N -0.136 119.343 119.600 -0.201 0.000 2.159 30 M HA -0.176 4.305 4.480 0.001 0.000 0.263 30 M C 2.091 178.354 176.300 -0.062 0.000 1.063 30 M CA 1.486 56.713 55.300 -0.121 0.000 1.110 30 M CB -1.209 31.160 32.600 -0.385 0.000 1.374 30 M HN 0.135 nan 8.290 nan 0.000 0.411 31 K N 0.916 121.279 120.400 -0.063 0.000 2.007 31 K HA -0.059 4.261 4.320 0.001 0.000 0.206 31 K C 2.103 178.672 176.600 -0.053 0.000 1.047 31 K CA 1.935 58.202 56.287 -0.033 0.000 0.937 31 K CB -0.409 32.075 32.500 -0.026 0.000 0.718 31 K HN 0.293 nan 8.250 nan 0.000 0.438 32 S N 0.016 115.661 115.700 -0.092 0.000 2.419 32 S HA -0.074 4.396 4.470 0.001 0.000 0.233 32 S C 1.611 176.166 174.600 -0.075 0.000 1.016 32 S CA 0.527 58.672 58.200 -0.092 0.000 0.974 32 S CB -0.264 62.856 63.200 -0.132 0.000 0.786 32 S HN 0.206 nan 8.310 nan 0.000 0.492 33 R N 1.190 121.649 120.500 -0.068 0.000 2.310 33 R HA 0.256 4.596 4.340 0.001 0.000 0.202 33 R C 0.222 176.504 176.300 -0.030 0.000 0.933 33 R CA 0.342 56.420 56.100 -0.037 0.000 1.054 33 R CB -1.339 28.969 30.300 0.013 0.000 0.985 33 R HN 0.542 nan 8.270 nan 0.000 0.489 34 N N 0.029 118.714 118.700 -0.024 0.000 2.776 34 N HA -0.150 4.590 4.740 0.001 0.000 0.250 34 N C 0.128 175.637 175.510 -0.002 0.000 1.112 34 N CA 0.390 53.435 53.050 -0.008 0.000 0.733 34 N CB -1.340 37.141 38.487 -0.009 0.000 1.097 34 N HN 0.235 nan 8.380 nan 0.000 0.558 35 L N -1.306 119.912 121.223 -0.009 0.000 2.591 35 L HA 0.143 4.483 4.340 0.001 0.000 0.228 35 L C 1.609 178.510 176.870 0.052 0.000 1.133 35 L CA 1.284 56.117 54.840 -0.011 0.000 0.880 35 L CB -0.110 41.906 42.059 -0.073 0.000 1.033 35 L HN 0.419 nan 8.230 nan 0.000 0.450 36 T N -5.532 109.076 114.554 0.089 0.000 3.200 36 T HA 0.114 4.464 4.350 0.001 0.000 0.284 36 T C 1.366 176.196 174.700 0.218 0.000 1.009 36 T CA -0.448 61.759 62.100 0.179 0.000 0.907 36 T CB 0.334 69.314 68.868 0.186 0.000 1.120 36 T HN 0.029 nan 8.240 nan 0.000 0.534 37 K N 1.411 121.897 120.400 0.143 0.000 2.002 37 K HA -0.110 4.210 4.320 0.001 0.000 0.209 37 K C 1.143 177.876 176.600 0.222 0.000 1.048 37 K CA 1.826 58.199 56.287 0.143 0.000 0.930 37 K CB -0.028 32.517 32.500 0.075 0.000 0.714 37 K HN 0.323 nan 8.250 nan 0.000 0.438 38 D N -0.236 120.242 120.400 0.131 0.000 2.338 38 D HA 0.002 4.642 4.640 0.001 0.000 0.208 38 D C 0.477 176.647 176.300 -0.217 0.000 0.997 38 D CA 0.436 54.444 54.000 0.014 0.000 0.880 38 D CB 0.579 41.368 40.800 -0.019 0.000 0.980 38 D HN 0.316 nan 8.370 nan 0.000 0.509 39 R N -1.089 119.359 120.500 -0.088 0.000 2.741 39 R HA 0.301 4.641 4.340 0.001 0.000 0.276 39 R C -1.480 174.896 176.300 0.126 0.000 1.028 39 R CA -0.696 55.275 56.100 -0.215 0.000 0.865 39 R CB 0.221 30.406 30.300 -0.192 0.000 1.268 39 R HN -0.164 nan 8.270 nan 0.000 0.475 40 c N 2.065 120.766 118.600 0.168 0.000 2.416 40 c HA 0.250 4.820 4.570 0.001 0.000 0.355 40 c C 0.679 174.876 174.090 0.178 0.000 1.211 40 c CA -0.367 56.096 56.329 0.224 0.000 1.699 40 c CB -0.599 42.008 42.510 0.162 0.000 2.310 40 c HN 0.680 nan 8.230 nan 0.000 0.539 41 K N 5.557 126.079 120.400 0.202 0.000 2.412 41 K HA 0.085 4.406 4.320 0.001 0.000 0.284 41 K C -1.566 175.173 176.600 0.232 0.000 1.046 41 K CA -0.667 55.702 56.287 0.137 0.000 0.999 41 K CB 0.784 33.319 32.500 0.060 0.000 0.941 41 K HN 0.299 nan 8.250 nan 0.000 0.474 42 P HA -0.161 nan 4.420 nan 0.000 0.217 42 P C -0.163 177.265 177.300 0.213 0.000 1.150 42 P CA 0.774 63.975 63.100 0.167 0.000 0.832 42 P CB 0.006 31.759 31.700 0.089 0.000 0.787 43 V N -4.301 115.696 119.914 0.139 0.000 2.971 43 V HA 0.801 4.921 4.120 0.001 0.000 0.309 43 V C -1.269 174.816 176.094 -0.016 0.000 1.130 43 V CA -1.157 61.193 62.300 0.083 0.000 0.964 43 V CB 2.126 33.990 31.823 0.068 0.000 1.029 43 V HN -0.071 nan 8.190 nan 0.000 0.427 44 N N 0.756 119.393 118.700 -0.105 0.000 2.636 44 N HA 0.698 5.438 4.740 0.001 0.000 0.261 44 N C -1.298 173.998 175.510 -0.357 0.000 1.195 44 N CA -0.135 52.750 53.050 -0.275 0.000 0.902 44 N CB 2.713 40.944 38.487 -0.427 0.000 1.627 44 N HN 0.974 nan 8.380 nan 0.000 0.491 45 T N 2.062 116.282 114.554 -0.556 0.000 2.829 45 T HA 0.567 4.918 4.350 0.001 0.000 0.280 45 T C -1.093 173.160 174.700 -0.744 0.000 0.999 45 T CA -0.210 61.516 62.100 -0.624 0.000 0.983 45 T CB 0.334 68.560 68.868 -1.069 0.000 0.968 45 T HN 0.253 nan 8.240 nan 0.000 0.446 46 F N 1.384 121.183 119.950 -0.252 0.000 2.480 46 F HA 0.623 5.151 4.527 0.000 0.000 0.329 46 F C -0.067 175.554 175.800 -0.299 0.000 1.091 46 F CA -1.019 56.827 58.000 -0.256 0.000 0.972 46 F CB 1.631 40.529 39.000 -0.170 0.000 1.150 46 F HN 0.180 nan 8.300 nan 0.000 0.467 47 V N 2.831 122.689 119.914 -0.094 0.000 2.384 47 V HA 0.253 4.373 4.120 0.001 0.000 0.287 47 V C -0.255 175.774 176.094 -0.108 0.000 1.020 47 V CA -0.848 61.431 62.300 -0.034 0.000 0.850 47 V CB 1.128 33.003 31.823 0.086 0.000 0.987 47 V HN 0.665 nan 8.190 nan 0.000 0.436 48 H N 4.594 123.708 119.070 0.074 0.000 2.588 48 H HA 0.498 5.054 4.556 0.001 0.000 0.223 48 H C -0.352 175.002 175.328 0.043 0.000 1.804 48 H CA -0.147 55.929 56.048 0.047 0.000 1.269 48 H CB 0.453 30.214 29.762 -0.002 0.000 1.670 48 H HN 0.660 nan 8.280 nan 0.000 0.539 49 E N 0.692 120.970 120.200 0.130 0.000 2.449 49 E HA 0.168 4.519 4.350 0.001 0.000 0.278 49 E C -0.209 176.442 176.600 0.086 0.000 0.992 49 E CA -0.753 55.708 56.400 0.101 0.000 0.807 49 E CB 1.754 31.511 29.700 0.095 0.000 1.350 49 E HN 0.390 nan 8.360 nan 0.000 0.462 50 S N -0.107 115.635 115.700 0.071 0.000 2.584 50 S HA 0.181 4.652 4.470 0.001 0.000 0.270 50 S C 1.504 176.146 174.600 0.071 0.000 1.346 50 S CA -0.432 57.805 58.200 0.063 0.000 1.018 50 S CB 0.373 63.602 63.200 0.048 0.000 0.899 50 S HN 0.532 nan 8.310 nan 0.000 0.542 51 L N 1.498 122.762 121.223 0.069 0.000 2.083 51 L HA -0.100 4.241 4.340 0.001 0.000 0.209 51 L C 2.988 179.889 176.870 0.051 0.000 1.083 51 L CA 1.625 56.511 54.840 0.077 0.000 0.752 51 L CB -1.031 41.070 42.059 0.070 0.000 0.899 51 L HN 0.943 nan 8.230 nan 0.000 0.433 52 A N -0.404 122.438 122.820 0.037 0.000 1.969 52 A HA -0.204 4.116 4.320 0.001 0.000 0.218 52 A C 1.880 179.475 177.584 0.019 0.000 1.169 52 A CA 1.800 53.849 52.037 0.021 0.000 0.635 52 A CB -0.409 18.603 19.000 0.020 0.000 0.810 52 A HN 0.333 nan 8.150 nan 0.000 0.445 53 D N -0.468 119.952 120.400 0.032 0.000 2.178 53 D HA -0.061 4.579 4.640 0.001 0.000 0.202 53 D C 1.974 178.290 176.300 0.027 0.000 0.974 53 D CA 1.155 55.175 54.000 0.032 0.000 0.841 53 D CB -0.141 40.686 40.800 0.045 0.000 0.953 53 D HN 0.242 nan 8.370 nan 0.000 0.478 54 V N 0.550 120.491 119.914 0.045 0.000 2.488 54 V HA -0.171 3.950 4.120 0.001 0.000 0.246 54 V C 2.361 178.438 176.094 -0.030 0.000 1.046 54 V CA 1.236 63.568 62.300 0.054 0.000 1.053 54 V CB -0.415 31.501 31.823 0.155 0.000 0.679 54 V HN 0.135 nan 8.190 nan 0.000 0.458 55 Q N 0.145 119.921 119.800 -0.040 0.000 2.124 55 Q HA -0.154 4.186 4.340 0.001 0.000 0.202 55 Q C 2.331 178.255 176.000 -0.126 0.000 0.977 55 Q CA 1.673 57.412 55.803 -0.107 0.000 0.850 55 Q CB -0.410 28.286 28.738 -0.070 0.000 0.901 55 Q HN 0.663 nan 8.270 nan 0.000 0.429 56 A N 0.225 122.998 122.820 -0.078 0.000 2.125 56 A HA -0.113 4.207 4.320 0.001 0.000 0.219 56 A C 2.173 179.676 177.584 -0.136 0.000 1.156 56 A CA 0.920 52.908 52.037 -0.081 0.000 0.671 56 A CB -0.412 18.569 19.000 -0.031 0.000 0.794 56 A HN 0.219 nan 8.150 nan 0.000 0.459 57 V N -1.057 118.769 119.914 -0.147 0.000 2.594 57 V HA -0.294 3.826 4.120 0.001 0.000 0.253 57 V C 2.347 178.275 176.094 -0.275 0.000 1.069 57 V CA 1.783 63.977 62.300 -0.178 0.000 1.082 57 V CB -1.106 30.651 31.823 -0.110 0.000 0.680 57 V HN 0.714 nan 8.190 nan 0.000 0.469 58 c N 0.760 119.128 118.600 -0.387 0.000 2.430 58 c HA -0.052 4.518 4.570 0.001 0.000 0.288 58 c C 2.467 176.089 174.090 -0.780 0.000 1.448 58 c CA 1.242 57.125 56.329 -0.743 0.000 1.784 58 c CB -1.519 40.607 42.510 -0.641 0.000 1.776 58 c HN 0.733 nan 8.230 nan 0.000 0.547 59 S N -1.671 113.793 115.700 -0.393 0.000 2.749 59 S HA 0.245 4.715 4.470 0.001 0.000 0.246 59 S C 0.242 174.767 174.600 -0.125 0.000 1.023 59 S CA -0.425 57.656 58.200 -0.198 0.000 1.012 59 S CB 0.040 63.186 63.200 -0.091 0.000 0.942 59 S HN 0.692 nan 8.310 nan 0.000 0.531 60 Q N 1.280 120.950 119.800 -0.216 0.000 2.997 60 Q HA 0.408 4.748 4.340 0.001 0.000 0.195 60 Q C -0.494 175.422 176.000 -0.139 0.000 1.138 60 Q CA -0.857 54.648 55.803 -0.498 0.000 0.552 60 Q CB 0.325 28.508 28.738 -0.926 0.000 4.881 60 Q HN 0.286 nan 8.270 nan 0.000 0.330 61 K N 2.200 122.464 120.400 -0.226 0.000 2.363 61 K HA 0.029 4.349 4.320 0.001 0.000 0.289 61 K C -0.516 176.109 176.600 0.042 0.000 1.063 61 K CA 0.105 56.431 56.287 0.065 0.000 0.967 61 K CB 0.072 32.634 32.500 0.104 0.000 0.987 61 K HN 0.366 nan 8.250 nan 0.000 0.473 62 N N 3.776 122.485 118.700 0.015 0.000 2.475 62 N HA 0.098 4.839 4.740 0.001 0.000 0.267 62 N C -0.779 174.599 175.510 -0.220 0.000 1.169 62 N CA -0.423 52.440 53.050 -0.312 0.000 0.947 62 N CB 0.689 39.050 38.487 -0.210 0.000 1.061 62 N HN 0.341 nan 8.380 nan 0.000 0.466 63 V N 0.528 120.267 119.914 -0.292 0.000 3.130 63 V HA 0.803 4.923 4.120 0.001 0.000 0.310 63 V C -0.233 175.753 176.094 -0.180 0.000 1.158 63 V CA -1.176 61.018 62.300 -0.177 0.000 1.029 63 V CB 1.074 32.820 31.823 -0.128 0.000 1.057 63 V HN 0.673 nan 8.190 nan 0.000 0.436 64 A N 1.246 123.997 122.820 -0.116 0.000 2.425 64 A HA 0.579 4.900 4.320 0.001 0.000 0.249 64 A C 0.453 177.988 177.584 -0.081 0.000 1.084 64 A CA -0.077 51.905 52.037 -0.092 0.000 0.781 64 A CB -0.170 18.794 19.000 -0.060 0.000 1.019 64 A HN 1.228 nan 8.150 nan 0.000 0.490 65 c N 1.597 120.157 118.600 -0.067 0.000 2.580 65 c HA 0.208 4.778 4.570 0.001 0.000 0.371 65 c C 2.056 176.134 174.090 -0.019 0.000 1.308 65 c CA -0.545 55.763 56.329 -0.034 0.000 2.428 65 c CB 0.346 42.848 42.510 -0.012 0.000 2.529 65 c HN 1.055 nan 8.230 nan 0.000 0.657 66 K N 1.791 122.193 120.400 0.004 0.000 2.127 66 K HA -0.201 4.119 4.320 0.001 0.000 0.208 66 K C 1.514 178.116 176.600 0.003 0.000 1.047 66 K CA 2.075 58.368 56.287 0.009 0.000 0.927 66 K CB -0.199 32.319 32.500 0.030 0.000 0.716 66 K HN 0.771 nan 8.250 nan 0.000 0.450 67 N N -0.518 118.182 118.700 -0.000 0.000 2.398 67 N HA -0.014 4.726 4.740 0.001 0.000 0.188 67 N C 0.951 176.449 175.510 -0.019 0.000 1.122 67 N CA 1.098 54.141 53.050 -0.011 0.000 0.866 67 N CB 0.833 39.306 38.487 -0.023 0.000 0.970 67 N HN 0.305 nan 8.380 nan 0.000 0.462 68 G N -0.405 108.381 108.800 -0.023 0.000 2.213 68 G HA2 -0.258 3.702 3.960 0.001 0.000 0.226 68 G HA3 -0.258 3.702 3.960 0.001 0.000 0.226 68 G C -0.204 174.677 174.900 -0.032 0.000 0.992 68 G CA -0.077 45.008 45.100 -0.026 0.000 0.632 68 G HN 0.475 nan 8.290 nan 0.000 0.511 69 Q N 0.096 119.875 119.800 -0.036 0.000 2.432 69 Q HA 0.461 4.801 4.340 0.001 0.000 0.264 69 Q C 0.965 176.934 176.000 -0.051 0.000 1.035 69 Q CA 0.902 56.682 55.803 -0.037 0.000 0.908 69 Q CB 0.745 29.461 28.738 -0.037 0.000 1.280 69 Q HN 0.141 nan 8.270 nan 0.000 0.455 70 T N 0.675 115.200 114.554 -0.049 0.000 3.069 70 T HA 0.002 4.352 4.350 0.001 0.000 0.252 70 T C 0.534 175.170 174.700 -0.107 0.000 1.053 70 T CA -0.019 62.035 62.100 -0.077 0.000 0.964 70 T CB 0.003 68.843 68.868 -0.046 0.000 1.005 70 T HN 0.566 nan 8.240 nan 0.000 0.532 71 N N 0.477 119.141 118.700 -0.061 0.000 2.376 71 N HA 0.107 4.847 4.740 0.001 0.000 0.249 71 N C -0.305 175.149 175.510 -0.093 0.000 1.140 71 N CA -0.300 52.752 53.050 0.004 0.000 0.870 71 N CB -0.821 37.763 38.487 0.162 0.000 1.124 71 N HN 0.170 nan 8.380 nan 0.000 0.505 72 c N 0.586 119.011 118.600 -0.291 0.000 2.364 72 c HA 0.581 5.151 4.570 0.001 0.000 0.356 72 c C -0.703 173.002 174.090 -0.642 0.000 1.201 72 c CA -0.280 55.894 56.329 -0.258 0.000 2.227 72 c CB -0.250 42.170 42.510 -0.149 0.000 2.387 72 c HN 0.440 nan 8.230 nan 0.000 0.546 73 Y N 0.843 121.081 120.300 -0.105 0.000 2.470 73 Y HA 0.461 5.011 4.550 0.000 0.000 0.341 73 Y C -0.095 175.717 175.900 -0.147 0.000 1.021 73 Y CA -0.490 57.538 58.100 -0.120 0.000 1.025 73 Y CB 1.181 39.557 38.460 -0.139 0.000 1.266 73 Y HN 0.622 nan 8.280 nan 0.000 0.448 74 Q N 2.250 122.033 119.800 -0.029 0.000 2.282 74 Q HA 0.557 4.898 4.340 0.001 0.000 0.260 74 Q C -0.632 175.324 176.000 -0.073 0.000 0.964 74 Q CA -0.890 54.881 55.803 -0.053 0.000 0.880 74 Q CB 1.445 30.146 28.738 -0.061 0.000 1.286 74 Q HN 0.795 nan 8.270 nan 0.000 0.445 75 S N 3.125 118.822 115.700 -0.005 0.000 2.562 75 S HA 0.056 4.526 4.470 0.001 0.000 0.281 75 S C 0.430 175.139 174.600 0.181 0.000 1.333 75 S CA -0.407 57.801 58.200 0.014 0.000 1.052 75 S CB 0.330 63.575 63.200 0.075 0.000 0.884 75 S HN 0.668 nan 8.310 nan 0.000 0.506 76 Y N 2.164 122.556 120.300 0.154 0.000 2.200 76 Y HA 0.064 4.614 4.550 0.000 0.000 0.290 76 Y C 1.789 177.840 175.900 0.251 0.000 1.137 76 Y CA 0.358 58.549 58.100 0.150 0.000 1.163 76 Y CB -0.817 37.697 38.460 0.089 0.000 0.988 76 Y HN 0.584 nan 8.280 nan 0.000 0.518 77 S N -0.618 115.273 115.700 0.319 0.000 2.690 77 S HA 0.375 4.845 4.470 0.001 0.000 0.291 77 S C 0.236 174.730 174.600 -0.177 0.000 1.138 77 S CA -0.627 57.642 58.200 0.115 0.000 1.013 77 S CB 1.250 64.496 63.200 0.077 0.000 1.053 77 S HN 0.317 nan 8.310 nan 0.000 0.539 78 T N -0.020 114.312 114.554 -0.370 0.000 2.868 78 T HA 0.634 4.984 4.350 0.001 0.000 0.292 78 T C -0.210 174.408 174.700 -0.136 0.000 1.028 78 T CA -0.459 61.388 62.100 -0.421 0.000 1.059 78 T CB 0.154 68.818 68.868 -0.339 0.000 0.991 78 T HN 0.470 nan 8.240 nan 0.000 0.531 79 M N 1.375 120.933 119.600 -0.070 0.000 2.572 79 M HA 0.394 4.875 4.480 0.001 0.000 0.299 79 M C -0.059 176.264 176.300 0.038 0.000 1.205 79 M CA -0.902 54.407 55.300 0.015 0.000 0.876 79 M CB 2.698 35.336 32.600 0.064 0.000 1.728 79 M HN 0.773 nan 8.290 nan 0.000 0.458 80 S N 3.051 118.791 115.700 0.066 0.000 2.474 80 S HA 0.643 5.113 4.470 0.001 0.000 0.276 80 S C -0.708 174.009 174.600 0.196 0.000 1.227 80 S CA -0.642 57.605 58.200 0.078 0.000 1.050 80 S CB -0.221 63.001 63.200 0.036 0.000 0.939 80 S HN 0.542 nan 8.310 nan 0.000 0.490 81 I N 1.748 122.419 120.570 0.169 0.000 2.934 81 I HA 0.696 4.867 4.170 0.001 0.000 0.306 81 I C -0.909 175.317 176.117 0.181 0.000 1.110 81 I CA -0.744 60.676 61.300 0.200 0.000 1.019 81 I CB 2.513 40.585 38.000 0.120 0.000 1.227 81 I HN 0.351 nan 8.210 nan 0.000 0.434 82 T N 2.391 117.059 114.554 0.190 0.000 2.847 82 T HA 0.322 4.672 4.350 0.001 0.000 0.291 82 T C -1.039 173.746 174.700 0.141 0.000 0.998 82 T CA -0.181 62.022 62.100 0.171 0.000 0.967 82 T CB 1.028 70.021 68.868 0.207 0.000 0.954 82 T HN 0.666 nan 8.240 nan 0.000 0.441 83 D N 1.448 121.904 120.400 0.094 0.000 2.210 83 D HA 0.491 5.132 4.640 0.001 0.000 0.249 83 D C -0.661 175.706 176.300 0.112 0.000 1.078 83 D CA -0.096 53.941 54.000 0.062 0.000 0.875 83 D CB 0.618 41.448 40.800 0.051 0.000 1.175 83 D HN 0.504 nan 8.370 nan 0.000 0.440 84 c N 3.252 121.906 118.600 0.090 0.000 2.340 84 c HA 0.678 5.248 4.570 0.001 0.000 0.323 84 c C -0.180 174.022 174.090 0.187 0.000 1.260 84 c CA -0.781 55.629 56.329 0.135 0.000 1.464 84 c CB 0.561 43.085 42.510 0.023 0.000 2.156 84 c HN 0.609 nan 8.230 nan 0.000 0.476 85 R N 1.719 122.392 120.500 0.289 0.000 2.532 85 R HA 0.342 4.682 4.340 0.001 0.000 0.297 85 R C -0.459 175.989 176.300 0.246 0.000 0.984 85 R CA -0.256 55.996 56.100 0.252 0.000 0.884 85 R CB 0.915 31.295 30.300 0.134 0.000 1.182 85 R HN 0.853 nan 8.270 nan 0.000 0.442 86 E N 1.824 122.109 120.200 0.141 0.000 2.465 86 E HA -0.038 4.312 4.350 0.001 0.000 0.260 86 E C -0.652 175.885 176.600 -0.106 0.000 0.980 86 E CA 0.627 56.910 56.400 -0.194 0.000 0.927 86 E CB 0.734 30.334 29.700 -0.166 0.000 0.934 86 E HN 0.465 nan 8.360 nan 0.000 0.459 87 T N 2.374 116.834 114.554 -0.156 0.000 2.899 87 T HA 0.258 4.608 4.350 0.001 0.000 0.284 87 T C 1.251 175.908 174.700 -0.072 0.000 1.004 87 T CA 0.114 62.166 62.100 -0.080 0.000 1.043 87 T CB 1.109 69.933 68.868 -0.073 0.000 1.013 87 T HN 0.655 nan 8.240 nan 0.000 0.518 88 G N 1.018 109.795 108.800 -0.039 0.000 2.470 88 G HA2 -0.125 3.836 3.960 0.001 0.000 0.220 88 G HA3 -0.125 3.836 3.960 0.001 0.000 0.220 88 G C 1.527 176.407 174.900 -0.035 0.000 1.121 88 G CA 0.610 45.693 45.100 -0.029 0.000 0.766 88 G HN 0.636 nan 8.290 nan 0.000 0.553 89 S N -0.389 115.285 115.700 -0.043 0.000 2.575 89 S HA 0.230 4.700 4.470 0.001 0.000 0.215 89 S C 1.235 175.801 174.600 -0.057 0.000 0.966 89 S CA -0.231 57.944 58.200 -0.041 0.000 0.911 89 S CB 0.069 63.249 63.200 -0.033 0.000 0.780 89 S HN 0.314 nan 8.310 nan 0.000 0.514 90 S N 2.528 118.174 115.700 -0.088 0.000 2.537 90 S HA 0.215 4.685 4.470 0.001 0.000 0.286 90 S C -0.292 174.275 174.600 -0.055 0.000 1.299 90 S CA 0.003 58.133 58.200 -0.116 0.000 1.067 90 S CB 0.204 63.275 63.200 -0.215 0.000 0.864 90 S HN 0.399 nan 8.310 nan 0.000 0.494 91 K N 4.633 125.013 120.400 -0.033 0.000 2.656 91 K HA 0.126 4.447 4.320 0.001 0.000 0.253 91 K C -1.547 175.076 176.600 0.038 0.000 1.002 91 K CA -0.679 55.616 56.287 0.014 0.000 0.880 91 K CB 0.674 33.175 32.500 0.002 0.000 1.232 91 K HN 0.707 nan 8.250 nan 0.000 0.456 92 Y N 6.157 126.444 120.300 -0.023 0.000 2.810 92 Y HA 0.011 4.561 4.550 0.000 0.000 0.332 92 Y C -1.395 174.501 175.900 -0.006 0.000 1.243 92 Y CA -0.466 57.629 58.100 -0.009 0.000 1.537 92 Y CB 0.904 39.363 38.460 -0.002 0.000 1.265 92 Y HN 0.527 nan 8.280 nan 0.000 0.572 93 P HA 0.029 nan 4.420 nan 0.000 0.257 93 P C -0.786 176.286 177.300 -0.381 0.000 1.281 93 P CA 0.361 62.867 63.100 -0.989 0.000 0.826 93 P CB 0.336 31.438 31.700 -0.997 0.000 1.237 94 N N 0.885 119.464 118.700 -0.202 0.000 3.188 94 N HA 0.089 4.829 4.740 0.001 0.000 0.279 94 N C -0.048 175.422 175.510 -0.065 0.000 1.213 94 N CA -0.074 52.916 53.050 -0.100 0.000 1.138 94 N CB -0.288 38.152 38.487 -0.078 0.000 1.417 94 N HN 0.157 nan 8.380 nan 0.000 0.526 95 c N 0.980 119.559 118.600 -0.035 0.000 2.662 95 c HA 0.592 5.162 4.570 0.001 0.000 0.420 95 c C 1.100 175.109 174.090 -0.135 0.000 1.314 95 c CA -0.818 55.472 56.329 -0.065 0.000 1.963 95 c CB -0.518 42.053 42.510 0.102 0.000 2.686 95 c HN 0.596 nan 8.230 nan 0.000 0.609 96 A N 2.578 125.163 122.820 -0.392 0.000 2.422 96 A HA 0.828 5.148 4.320 0.001 0.000 0.302 96 A C -1.458 175.802 177.584 -0.541 0.000 1.041 96 A CA -0.394 51.486 52.037 -0.261 0.000 0.708 96 A CB 0.768 19.684 19.000 -0.140 0.000 1.257 96 A HN 0.796 nan 8.150 nan 0.000 0.414 97 Y N 0.502 120.821 120.300 0.031 0.000 2.545 97 Y HA 0.622 5.173 4.550 0.000 0.000 0.348 97 Y C 0.131 176.060 175.900 0.049 0.000 1.002 97 Y CA -0.991 57.136 58.100 0.044 0.000 1.039 97 Y CB 2.102 40.599 38.460 0.062 0.000 1.271 97 Y HN 0.640 nan 8.280 nan 0.000 0.467 98 K N 1.060 121.585 120.400 0.210 0.000 2.227 98 K HA 0.431 4.751 4.320 0.001 0.000 0.280 98 K C -0.954 175.751 176.600 0.174 0.000 1.041 98 K CA -0.187 56.187 56.287 0.145 0.000 0.905 98 K CB 0.795 33.354 32.500 0.098 0.000 1.068 98 K HN 0.641 nan 8.250 nan 0.000 0.470 99 T N 3.873 118.515 114.554 0.147 0.000 2.767 99 T HA 0.367 4.718 4.350 0.001 0.000 0.288 99 T C -0.749 174.005 174.700 0.090 0.000 0.963 99 T CA -0.404 61.782 62.100 0.144 0.000 1.019 99 T CB 0.915 69.876 68.868 0.156 0.000 0.923 99 T HN 0.591 nan 8.240 nan 0.000 0.468 100 T N 3.608 118.209 114.554 0.079 0.000 2.890 100 T HA 0.372 4.722 4.350 0.001 0.000 0.295 100 T C -0.582 174.134 174.700 0.027 0.000 0.993 100 T CA -0.731 61.397 62.100 0.047 0.000 0.979 100 T CB 1.680 70.580 68.868 0.053 0.000 0.967 100 T HN 0.466 nan 8.240 nan 0.000 0.441 101 Q N 2.418 122.214 119.800 -0.007 0.000 2.241 101 Q HA 0.782 5.122 4.340 0.001 0.000 0.254 101 Q C -1.009 174.981 176.000 -0.017 0.000 0.917 101 Q CA -0.365 55.414 55.803 -0.040 0.000 0.919 101 Q CB 1.137 29.813 28.738 -0.103 0.000 1.237 101 Q HN 0.894 nan 8.270 nan 0.000 0.434 102 A N 3.764 126.582 122.820 -0.003 0.000 2.602 102 A HA 0.706 5.026 4.320 0.001 0.000 0.290 102 A C -1.539 176.051 177.584 0.010 0.000 1.114 102 A CA -1.002 51.040 52.037 0.008 0.000 0.683 102 A CB 1.486 20.503 19.000 0.029 0.000 1.281 102 A HN 0.833 nan 8.150 nan 0.000 0.416 103 N N 0.686 119.388 118.700 0.002 0.000 2.479 103 N HA 0.564 5.304 4.740 0.001 0.000 0.261 103 N C -0.996 174.504 175.510 -0.017 0.000 0.979 103 N CA -0.477 52.567 53.050 -0.011 0.000 0.930 103 N CB 1.572 40.042 38.487 -0.028 0.000 1.172 103 N HN 0.522 nan 8.380 nan 0.000 0.499 104 K N 0.818 121.208 120.400 -0.016 0.000 2.522 104 K HA 0.353 4.674 4.320 0.001 0.000 0.275 104 K C -1.204 175.362 176.600 -0.056 0.000 1.006 104 K CA -0.890 55.390 56.287 -0.012 0.000 0.890 104 K CB 1.507 34.053 32.500 0.077 0.000 1.475 104 K HN 0.478 nan 8.250 nan 0.000 0.441 105 H N 0.802 119.904 119.070 0.053 0.000 2.652 105 H HA 0.272 4.829 4.556 0.000 0.000 0.349 105 H C 0.081 175.422 175.328 0.022 0.000 1.099 105 H CA -0.221 55.851 56.048 0.039 0.000 1.417 105 H CB 0.553 30.332 29.762 0.027 0.000 1.457 105 H HN 0.383 nan 8.280 nan 0.000 0.568 106 I N 0.393 121.029 120.570 0.109 0.000 2.648 106 I HA 0.547 4.717 4.170 0.001 0.000 0.304 106 I C -0.838 175.190 176.117 -0.148 0.000 1.009 106 I CA -0.879 60.399 61.300 -0.036 0.000 1.114 106 I CB 1.735 39.750 38.000 0.025 0.000 1.293 106 I HN 0.407 nan 8.210 nan 0.000 0.449 107 I N 5.944 126.293 120.570 -0.368 0.000 2.447 107 I HA 0.503 4.674 4.170 0.001 0.000 0.287 107 I C -0.397 175.454 176.117 -0.442 0.000 1.023 107 I CA -0.919 60.202 61.300 -0.299 0.000 1.083 107 I CB 1.944 39.807 38.000 -0.229 0.000 1.245 107 I HN 0.577 nan 8.210 nan 0.000 0.434 108 V N 2.603 122.371 119.914 -0.244 0.000 3.001 108 V HA 0.952 5.072 4.120 0.001 0.000 0.314 108 V C -0.160 175.904 176.094 -0.049 0.000 1.099 108 V CA -0.717 61.467 62.300 -0.194 0.000 0.989 108 V CB 1.794 33.513 31.823 -0.173 0.000 1.040 108 V HN 0.747 nan 8.190 nan 0.000 0.434 109 A N 1.541 124.372 122.820 0.020 0.000 2.301 109 A HA 0.787 5.108 4.320 0.001 0.000 0.312 109 A C -0.167 177.380 177.584 -0.062 0.000 1.182 109 A CA -0.355 51.719 52.037 0.061 0.000 0.826 109 A CB 0.621 19.706 19.000 0.143 0.000 1.134 109 A HN 1.164 nan 8.150 nan 0.000 0.501 110 c N 1.267 119.804 118.600 -0.104 0.000 2.493 110 c HA 0.840 5.411 4.570 0.001 0.000 0.326 110 c C 0.009 173.894 174.090 -0.342 0.000 1.200 110 c CA -0.450 55.587 56.329 -0.486 0.000 1.739 110 c CB 0.895 42.726 42.510 -1.132 0.000 2.300 110 c HN 0.955 nan 8.230 nan 0.000 0.500 111 E N 0.269 120.296 120.200 -0.288 0.000 2.412 111 E HA 0.575 4.925 4.350 0.001 0.000 0.279 111 E C -0.040 176.646 176.600 0.143 0.000 0.984 111 E CA -0.236 56.214 56.400 0.084 0.000 0.788 111 E CB 2.051 31.788 29.700 0.060 0.000 1.277 111 E HN 1.242 nan 8.360 nan 0.000 0.455 112 G N 2.080 111.021 108.800 0.234 0.000 2.698 112 G HA2 -0.276 3.684 3.960 0.001 0.000 0.233 112 G HA3 -0.276 3.684 3.960 0.001 0.000 0.233 112 G C -0.617 174.385 174.900 0.169 0.000 1.352 112 G CA -0.092 45.102 45.100 0.158 0.000 0.879 112 G HN 0.610 nan 8.290 nan 0.000 0.567 113 N N 1.036 119.787 118.700 0.084 0.000 2.540 113 N HA 0.476 5.216 4.740 0.001 0.000 0.275 113 N C -2.216 173.316 175.510 0.037 0.000 1.053 113 N CA -1.081 52.002 53.050 0.056 0.000 0.876 113 N CB 1.170 39.671 38.487 0.024 0.000 1.284 113 N HN 0.549 nan 8.380 nan 0.000 0.518 114 P HA 0.001 nan 4.420 nan 0.000 0.267 114 P C -1.011 176.342 177.300 0.087 0.000 1.200 114 P CA 0.122 63.250 63.100 0.047 0.000 0.772 114 P CB 0.290 32.002 31.700 0.019 0.000 0.855 115 Y N 3.298 123.557 120.300 -0.069 0.000 2.504 115 Y HA 0.379 4.929 4.550 0.001 0.000 0.351 115 Y C 0.057 175.882 175.900 -0.126 0.000 0.988 115 Y CA -0.646 57.399 58.100 -0.090 0.000 1.239 115 Y CB -0.074 38.323 38.460 -0.104 0.000 1.128 115 Y HN 0.234 nan 8.280 nan 0.000 0.525 116 V N 4.048 123.797 119.914 -0.276 0.000 3.141 116 V HA 0.767 4.887 4.120 0.001 0.000 0.312 116 V C -2.937 172.882 176.094 -0.458 0.000 1.157 116 V CA -3.375 58.724 62.300 -0.333 0.000 1.041 116 V CB 1.902 33.612 31.823 -0.188 0.000 1.071 116 V HN 0.500 nan 8.190 nan 0.000 0.441 117 P HA 0.312 nan 4.420 nan 0.000 0.271 117 P C 0.410 177.272 177.300 -0.730 0.000 1.220 117 P CA 0.252 62.881 63.100 -0.785 0.000 0.768 117 P CB 1.058 31.991 31.700 -1.277 0.000 0.848 118 V N -0.187 119.508 119.914 -0.365 0.000 3.485 118 V HA 0.378 4.498 4.120 0.001 0.000 0.280 118 V C 0.036 176.312 176.094 0.304 0.000 1.495 118 V CA 0.345 62.644 62.300 -0.001 0.000 1.018 118 V CB -0.757 31.072 31.823 0.010 0.000 0.818 118 V HN 0.577 nan 8.190 nan 0.000 0.436 119 H N -0.324 118.845 119.070 0.166 0.000 3.038 119 H HA 0.590 5.146 4.556 0.001 0.000 0.362 119 H C -1.991 173.509 175.328 0.286 0.000 1.167 119 H CA -0.881 55.340 56.048 0.288 0.000 1.197 119 H CB 1.984 31.822 29.762 0.125 0.000 1.840 119 H HN 0.133 nan 8.280 nan 0.000 0.540 120 F N 4.413 124.013 119.950 -0.583 0.000 2.391 120 F HA 0.237 4.765 4.527 0.000 0.000 0.359 120 F C 0.388 175.671 175.800 -0.861 0.000 1.122 120 F CA -0.198 57.413 58.000 -0.647 0.000 1.120 120 F CB 0.998 39.375 39.000 -1.038 0.000 1.142 120 F HN 0.772 nan 8.300 nan 0.000 0.483 121 D N 3.550 123.467 120.400 -0.805 0.000 2.202 121 D HA 0.381 5.021 4.640 0.001 0.000 0.214 121 D C -0.160 175.997 176.300 -0.237 0.000 0.967 121 D CA 1.296 55.077 54.000 -0.365 0.000 0.871 121 D CB 0.456 41.166 40.800 -0.149 0.000 1.020 121 D HN 0.606 nan 8.370 nan 0.000 0.474 122 A N -1.265 121.278 122.820 -0.461 0.000 2.515 122 A HA 0.581 4.901 4.320 0.001 0.000 0.292 122 A C -1.485 175.990 177.584 -0.183 0.000 1.065 122 A CA -0.285 51.663 52.037 -0.148 0.000 0.641 122 A CB 0.772 19.729 19.000 -0.072 0.000 1.306 122 A HN 0.150 nan 8.150 nan 0.000 0.441 123 S N -0.386 115.359 115.700 0.075 0.000 2.521 123 S HA 0.831 5.302 4.470 0.001 0.000 0.295 123 S C -0.180 174.472 174.600 0.086 0.000 1.098 123 S CA -0.002 58.267 58.200 0.115 0.000 0.999 123 S CB 0.922 64.262 63.200 0.234 0.000 1.034 123 S HN 2.232 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.972 119.914 0.097 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.357 62.300 0.095 0.000 1.235 124 V CB 0.000 31.849 31.823 0.043 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556