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 1upm_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQVWPILNLK KYETLSYLPP LTTDQLARQV DYLLNNKWVP CLEFETDHGF DATA SEQUENCE VYREHHNSPG YYDGRYWTMW KLPMFGCTDP AQVLNELEEC KKEYPNAFIR DATA SEQUENCE IIGFDSNREV QCISFIAYKP AGY 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 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 Q N 2.494 122.331 119.800 0.061 0.000 2.256 2 Q HA 0.715 5.055 4.340 -0.000 0.000 0.257 2 Q C -1.294 174.772 176.000 0.110 0.000 0.936 2 Q CA -0.645 55.207 55.803 0.082 0.000 0.903 2 Q CB 2.297 31.097 28.738 0.104 0.000 1.263 2 Q HN 0.625 nan 8.270 nan 0.000 0.440 3 V N 3.880 123.854 119.914 0.100 0.000 2.383 3 V HA 0.142 4.262 4.120 -0.000 0.000 0.275 3 V C -0.418 175.782 176.094 0.176 0.000 1.036 3 V CA -0.667 61.705 62.300 0.119 0.000 0.889 3 V CB 0.818 32.680 31.823 0.065 0.000 0.985 3 V HN 0.780 nan 8.190 nan 0.000 0.459 4 W N 7.452 128.759 121.300 0.011 0.000 2.446 4 W HA 0.230 4.890 4.660 -0.000 0.000 0.316 4 W C -2.060 174.464 176.519 0.009 0.000 1.376 4 W CA -1.439 55.916 57.345 0.017 0.000 1.300 4 W CB 1.058 30.535 29.460 0.028 0.000 1.351 4 W HN 0.481 nan 8.180 nan 0.000 0.530 5 P HA -0.007 nan 4.420 nan 0.000 0.271 5 P C 0.170 177.299 177.300 -0.284 0.000 1.238 5 P CA 0.173 63.065 63.100 -0.347 0.000 0.794 5 P CB 1.042 32.479 31.700 -0.439 0.000 0.959 6 I N -1.185 119.282 120.570 -0.171 0.000 4.530 6 I HA 0.140 4.310 4.170 -0.000 0.000 0.318 6 I C -0.387 175.670 176.117 -0.099 0.000 1.257 6 I CA 0.391 61.636 61.300 -0.091 0.000 1.301 6 I CB 0.423 38.395 38.000 -0.046 0.000 1.297 6 I HN 0.068 nan 8.210 nan 0.000 0.451 7 L N 1.235 122.388 121.223 -0.116 0.000 2.307 7 L HA 0.409 4.749 4.340 -0.000 0.000 0.284 7 L C 0.027 176.829 176.870 -0.113 0.000 1.023 7 L CA -0.277 54.504 54.840 -0.097 0.000 0.810 7 L CB 0.323 42.334 42.059 -0.081 0.000 1.231 7 L HN 0.268 nan 8.230 nan 0.000 0.423 8 N N 3.305 121.946 118.700 -0.098 0.000 2.714 8 N HA -0.199 4.541 4.740 -0.000 0.000 0.253 8 N C -0.241 175.207 175.510 -0.104 0.000 1.024 8 N CA 0.121 53.116 53.050 -0.091 0.000 0.726 8 N CB -0.537 37.896 38.487 -0.090 0.000 0.908 8 N HN 0.385 nan 8.380 nan 0.000 0.542 9 L N -0.458 120.688 121.223 -0.129 0.000 3.255 9 L HA 0.185 4.525 4.340 -0.000 0.000 0.293 9 L C 0.221 177.004 176.870 -0.146 0.000 1.302 9 L CA -0.156 54.597 54.840 -0.145 0.000 0.977 9 L CB 0.196 42.128 42.059 -0.211 0.000 1.390 9 L HN 0.144 nan 8.230 nan 0.000 0.588 10 K N 1.516 121.805 120.400 -0.185 0.000 2.436 10 K HA 0.148 4.468 4.320 -0.000 0.000 0.275 10 K C 0.153 176.534 176.600 -0.364 0.000 0.999 10 K CA 0.135 56.192 56.287 -0.383 0.000 0.980 10 K CB 1.124 33.267 32.500 -0.595 0.000 0.919 10 K HN 0.031 nan 8.250 nan 0.000 0.484 11 K N 1.778 121.923 120.400 -0.425 0.000 2.352 11 K HA 0.348 4.668 4.320 -0.000 0.000 0.240 11 K C -0.175 176.170 176.600 -0.425 0.000 1.017 11 K CA -0.674 55.415 56.287 -0.331 0.000 0.851 11 K CB 1.000 33.401 32.500 -0.165 0.000 1.261 11 K HN 0.445 nan 8.250 nan 0.000 0.451 12 Y N 0.621 121.006 120.300 0.141 0.000 2.696 12 Y HA 0.139 4.689 4.550 -0.000 0.000 0.255 12 Y C 0.119 176.075 175.900 0.093 0.000 1.103 12 Y CA -0.398 57.784 58.100 0.137 0.000 1.126 12 Y CB 0.573 39.121 38.460 0.147 0.000 1.197 12 Y HN 0.549 nan 8.280 nan 0.000 0.574 13 E N -0.881 119.428 120.200 0.182 0.000 3.582 13 E HA -0.201 4.149 4.350 -0.000 0.000 0.231 13 E C -0.215 176.486 176.600 0.168 0.000 1.450 13 E CA 1.110 57.589 56.400 0.132 0.000 2.201 13 E CB -0.901 28.823 29.700 0.041 0.000 2.094 13 E HN 0.279 nan 8.360 nan 0.000 0.494 14 T N 1.826 116.452 114.554 0.118 0.000 2.822 14 T HA 0.233 4.583 4.350 -0.000 0.000 0.288 14 T C 1.482 176.273 174.700 0.152 0.000 0.991 14 T CA 1.319 63.490 62.100 0.118 0.000 1.176 14 T CB -0.275 68.645 68.868 0.087 0.000 0.951 14 T HN 0.439 nan 8.240 nan 0.000 0.526 15 L N 1.437 122.739 121.223 0.132 0.000 3.853 15 L HA -0.250 4.090 4.340 -0.000 0.000 0.416 15 L C 1.935 178.900 176.870 0.159 0.000 0.766 15 L CA 0.936 55.839 54.840 0.105 0.000 2.383 15 L CB -2.171 39.904 42.059 0.026 0.000 1.276 15 L HN 0.752 nan 8.230 nan 0.000 0.597 16 S N -1.570 114.265 115.700 0.225 0.000 2.561 16 S HA 0.043 4.513 4.470 -0.000 0.000 0.225 16 S C 1.186 175.848 174.600 0.103 0.000 0.977 16 S CA 0.647 58.969 58.200 0.204 0.000 0.926 16 S CB -0.262 63.109 63.200 0.285 0.000 0.769 16 S HN 0.552 nan 8.310 nan 0.000 0.533 17 Y N 1.611 121.984 120.300 0.123 0.000 2.466 17 Y HA 0.459 5.009 4.550 -0.000 0.000 0.272 17 Y C 0.879 176.838 175.900 0.099 0.000 1.169 17 Y CA -0.482 57.691 58.100 0.122 0.000 1.285 17 Y CB -0.140 38.365 38.460 0.075 0.000 1.078 17 Y HN 0.225 nan 8.280 nan 0.000 0.523 18 L N 0.459 121.788 121.223 0.177 0.000 2.431 18 L HA 0.353 4.693 4.340 -0.000 0.000 0.260 18 L C -1.873 175.048 176.870 0.085 0.000 1.098 18 L CA -2.306 52.601 54.840 0.111 0.000 0.800 18 L CB -0.028 42.071 42.059 0.067 0.000 1.210 18 L HN -0.121 nan 8.230 nan 0.000 0.465 19 P HA 0.137 nan 4.420 nan 0.000 0.269 19 P C -2.489 174.835 177.300 0.040 0.000 1.215 19 P CA -0.890 62.239 63.100 0.049 0.000 0.780 19 P CB -0.532 31.191 31.700 0.038 0.000 0.898 20 P HA 0.002 nan 4.420 nan 0.000 0.261 20 P C -0.254 177.061 177.300 0.024 0.000 1.183 20 P CA 0.344 63.463 63.100 0.033 0.000 0.761 20 P CB 0.082 31.798 31.700 0.027 0.000 0.785 21 L N 2.663 123.900 121.223 0.023 0.000 2.601 21 L HA 0.011 4.351 4.340 -0.000 0.000 0.277 21 L C 1.555 178.437 176.870 0.019 0.000 1.219 21 L CA 0.057 54.902 54.840 0.009 0.000 0.915 21 L CB -0.618 41.443 42.059 0.002 0.000 1.160 21 L HN 0.492 nan 8.230 nan 0.000 0.494 22 T N -1.438 113.122 114.554 0.011 0.000 2.766 22 T HA 0.062 4.412 4.350 -0.000 0.000 0.295 22 T C 1.464 176.176 174.700 0.022 0.000 1.024 22 T CA -0.177 61.933 62.100 0.016 0.000 1.018 22 T CB 0.917 69.791 68.868 0.010 0.000 1.002 22 T HN 0.773 nan 8.240 nan 0.000 0.532 23 T N -1.261 113.308 114.554 0.025 0.000 2.746 23 T HA -0.152 4.197 4.350 -0.000 0.000 0.267 23 T C 1.444 176.159 174.700 0.026 0.000 1.039 23 T CA 1.407 63.525 62.100 0.031 0.000 1.142 23 T CB -0.638 68.246 68.868 0.028 0.000 0.866 23 T HN 0.642 nan 8.240 nan 0.000 0.444 24 D N 1.461 121.871 120.400 0.017 0.000 2.117 24 D HA -0.092 4.547 4.640 -0.000 0.000 0.197 24 D C 2.437 178.740 176.300 0.004 0.000 0.987 24 D CA 1.158 55.165 54.000 0.012 0.000 0.829 24 D CB -0.194 40.611 40.800 0.008 0.000 0.961 24 D HN 0.581 nan 8.370 nan 0.000 0.460 25 Q N 0.050 119.846 119.800 -0.006 0.000 2.079 25 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 25 Q C 2.275 178.247 176.000 -0.047 0.000 0.974 25 Q CA 0.542 56.326 55.803 -0.032 0.000 0.840 25 Q CB -0.091 28.623 28.738 -0.039 0.000 0.898 25 Q HN 0.163 nan 8.270 nan 0.000 0.430 26 L N 0.927 122.143 121.223 -0.012 0.000 1.989 26 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 26 L C 2.207 179.111 176.870 0.057 0.000 1.071 26 L CA 2.252 57.107 54.840 0.026 0.000 0.749 26 L CB -0.940 41.175 42.059 0.093 0.000 0.890 26 L HN 0.142 nan 8.230 nan 0.000 0.431 27 A N -0.340 122.512 122.820 0.052 0.000 1.917 27 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 27 A C 2.425 180.044 177.584 0.058 0.000 1.182 27 A CA 2.164 54.236 52.037 0.059 0.000 0.633 27 A CB -0.631 18.395 19.000 0.043 0.000 0.819 27 A HN 0.575 nan 8.150 nan 0.000 0.448 28 R N -1.114 119.404 120.500 0.030 0.000 2.115 28 R HA -0.070 4.270 4.340 -0.000 0.000 0.226 28 R C 2.274 178.606 176.300 0.053 0.000 1.100 28 R CA 1.068 57.187 56.100 0.032 0.000 0.980 28 R CB -0.213 30.087 30.300 -0.000 0.000 0.875 28 R HN 0.547 nan 8.270 nan 0.000 0.445 29 Q N 0.365 120.165 119.800 0.000 0.000 2.084 29 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 29 Q C 2.322 178.461 176.000 0.232 0.000 0.978 29 Q CA 1.220 57.041 55.803 0.030 0.000 0.844 29 Q CB -0.357 28.168 28.738 -0.354 0.000 0.898 29 Q HN 0.195 nan 8.270 nan 0.000 0.426 30 V N 2.039 122.086 119.914 0.221 0.000 2.343 30 V HA -0.244 3.875 4.120 -0.000 0.000 0.247 30 V C 1.815 178.005 176.094 0.159 0.000 1.051 30 V CA 2.013 64.443 62.300 0.218 0.000 1.036 30 V CB -0.641 31.287 31.823 0.175 0.000 0.654 30 V HN 0.237 nan 8.190 nan 0.000 0.451 31 D N -0.759 119.717 120.400 0.127 0.000 2.123 31 D HA -0.231 4.409 4.640 -0.000 0.000 0.196 31 D C 1.964 178.325 176.300 0.102 0.000 0.992 31 D CA 1.855 55.911 54.000 0.094 0.000 0.833 31 D CB -0.373 40.473 40.800 0.077 0.000 0.954 31 D HN 0.613 nan 8.370 nan 0.000 0.455 32 Y N 1.676 121.996 120.300 0.033 0.000 2.181 32 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 32 Y C 2.076 177.995 175.900 0.032 0.000 1.146 32 Y CA 1.065 59.178 58.100 0.022 0.000 1.164 32 Y CB -0.408 38.082 38.460 0.049 0.000 0.982 32 Y HN -0.023 nan 8.280 nan 0.000 0.515 33 L N 0.502 121.744 121.223 0.032 0.000 2.017 33 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 33 L C 1.994 178.825 176.870 -0.065 0.000 1.073 33 L CA 1.874 56.752 54.840 0.063 0.000 0.745 33 L CB -1.379 40.846 42.059 0.275 0.000 0.894 33 L HN 0.359 nan 8.230 nan 0.000 0.432 34 L N 0.112 121.323 121.223 -0.020 0.000 2.083 34 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 34 L C 2.293 179.076 176.870 -0.145 0.000 1.083 34 L CA 1.113 55.925 54.840 -0.047 0.000 0.752 34 L CB -0.855 41.207 42.059 0.006 0.000 0.899 34 L HN 0.379 nan 8.230 nan 0.000 0.433 35 N N 0.077 118.670 118.700 -0.178 0.000 2.309 35 N HA -0.132 4.608 4.740 -0.000 0.000 0.182 35 N C 1.267 176.559 175.510 -0.363 0.000 1.018 35 N CA 0.892 53.820 53.050 -0.204 0.000 0.876 35 N CB -0.323 38.086 38.487 -0.129 0.000 0.972 35 N HN 0.405 nan 8.380 nan 0.000 0.434 36 N N 1.069 119.374 118.700 -0.659 0.000 2.398 36 N HA 0.038 4.778 4.740 -0.000 0.000 0.188 36 N C -0.365 174.598 175.510 -0.913 0.000 1.122 36 N CA 0.154 52.591 53.050 -1.022 0.000 0.866 36 N CB 0.390 37.609 38.487 -2.113 0.000 0.970 36 N HN 0.187 nan 8.380 nan 0.000 0.462 37 K N -0.081 120.024 120.400 -0.492 0.000 3.167 37 K HA -0.125 4.194 4.320 -0.000 0.000 0.272 37 K C -0.960 175.598 176.600 -0.069 0.000 1.137 37 K CA 0.453 56.609 56.287 -0.219 0.000 0.800 37 K CB -1.127 31.279 32.500 -0.156 0.000 1.253 37 K HN 0.235 nan 8.250 nan 0.000 0.497 38 W N 0.425 121.719 121.300 -0.010 0.000 2.375 38 W HA 0.381 5.041 4.660 -0.000 0.000 0.336 38 W C 0.649 177.195 176.519 0.046 0.000 1.160 38 W CA -0.989 56.370 57.345 0.022 0.000 1.266 38 W CB 0.579 30.030 29.460 -0.016 0.000 1.195 38 W HN -0.237 nan 8.180 nan 0.000 0.599 39 V N 5.105 125.215 119.914 0.328 0.000 2.432 39 V HA 0.152 4.272 4.120 -0.000 0.000 0.271 39 V C -1.711 174.482 176.094 0.166 0.000 1.046 39 V CA -1.749 60.666 62.300 0.191 0.000 0.945 39 V CB 0.646 32.547 31.823 0.130 0.000 0.992 39 V HN 0.202 nan 8.190 nan 0.000 0.471 40 P HA 0.326 nan 4.420 nan 0.000 0.278 40 P C -0.696 176.630 177.300 0.043 0.000 1.238 40 P CA -0.303 62.831 63.100 0.057 0.000 0.794 40 P CB 1.331 33.069 31.700 0.063 0.000 0.955 41 C N 3.771 123.085 119.300 0.025 0.000 2.985 41 C HA 0.628 5.088 4.460 -0.000 0.000 0.314 41 C C -1.243 173.784 174.990 0.062 0.000 1.215 41 C CA -0.504 58.563 59.018 0.082 0.000 1.414 41 C CB 0.689 28.550 27.740 0.201 0.000 1.842 41 C HN 0.414 nan 8.230 nan 0.000 0.477 42 L N 3.845 125.163 121.223 0.158 0.000 2.322 42 L HA 0.673 5.013 4.340 -0.000 0.000 0.279 42 L C 0.066 177.092 176.870 0.260 0.000 1.036 42 L CA 0.417 55.353 54.840 0.160 0.000 0.807 42 L CB 1.467 43.613 42.059 0.145 0.000 1.226 42 L HN 0.671 nan 8.230 nan 0.000 0.433 43 E N 2.105 122.451 120.200 0.243 0.000 2.317 43 E HA 0.633 4.983 4.350 -0.000 0.000 0.270 43 E C -1.549 175.323 176.600 0.453 0.000 0.885 43 E CA -0.621 55.966 56.400 0.312 0.000 0.760 43 E CB 2.676 32.514 29.700 0.230 0.000 1.227 43 E HN 0.363 nan 8.360 nan 0.000 0.434 44 F N -0.217 119.863 119.950 0.216 0.000 2.629 44 F HA 0.826 5.353 4.527 -0.000 0.000 0.316 44 F C -1.026 174.604 175.800 -0.284 0.000 1.081 44 F CA -1.036 56.954 58.000 -0.016 0.000 0.954 44 F CB 1.803 40.696 39.000 -0.178 0.000 1.337 44 F HN 0.299 nan 8.300 nan 0.000 0.474 45 E N -0.206 119.710 120.200 -0.474 0.000 2.347 45 E HA 0.362 4.712 4.350 -0.000 0.000 0.285 45 E C -0.683 175.710 176.600 -0.345 0.000 0.925 45 E CA -0.077 55.902 56.400 -0.702 0.000 0.779 45 E CB 1.783 30.501 29.700 -1.637 0.000 1.233 45 E HN 0.791 nan 8.360 nan 0.000 0.414 46 T N 0.497 114.947 114.554 -0.174 0.000 3.000 46 T HA 0.193 4.543 4.350 -0.000 0.000 0.248 46 T C 0.655 175.301 174.700 -0.090 0.000 1.034 46 T CA 0.371 62.431 62.100 -0.066 0.000 1.060 46 T CB 0.084 68.977 68.868 0.041 0.000 0.983 46 T HN 0.271 nan 8.240 nan 0.000 0.482 47 D N 0.998 121.315 120.400 -0.138 0.000 2.566 47 D HA 0.138 4.778 4.640 -0.000 0.000 0.253 47 D C 0.032 176.116 176.300 -0.360 0.000 0.992 47 D CA 0.781 54.652 54.000 -0.215 0.000 0.940 47 D CB 0.075 40.763 40.800 -0.187 0.000 1.095 47 D HN 0.486 nan 8.370 nan 0.000 0.480 48 H N -0.429 118.583 119.070 -0.097 0.000 2.539 48 H HA 0.409 4.965 4.556 -0.000 0.000 0.247 48 H C 1.246 176.478 175.328 -0.160 0.000 1.363 48 H CA -0.308 55.691 56.048 -0.081 0.000 1.371 48 H CB 1.285 31.064 29.762 0.029 0.000 1.438 48 H HN 0.024 nan 8.280 nan 0.000 0.523 49 G N 2.027 110.658 108.800 -0.282 0.000 2.450 49 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.220 49 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.220 49 G C 0.085 174.402 174.900 -0.972 0.000 1.130 49 G CA 0.716 45.293 45.100 -0.872 0.000 0.760 49 G HN 0.277 nan 8.290 nan 0.000 0.557 50 F N -2.075 117.914 119.950 0.065 0.000 2.618 50 F HA 0.615 5.142 4.527 -0.000 0.000 0.332 50 F C 0.204 176.148 175.800 0.239 0.000 1.061 50 F CA -1.337 56.722 58.000 0.098 0.000 0.974 50 F CB 1.424 40.437 39.000 0.021 0.000 1.310 50 F HN -0.211 nan 8.300 nan 0.000 0.491 51 V N 1.754 121.885 119.914 0.361 0.000 2.775 51 V HA 0.317 4.437 4.120 -0.000 0.000 0.299 51 V C -0.970 175.342 176.094 0.363 0.000 1.062 51 V CA 0.031 62.487 62.300 0.260 0.000 1.063 51 V CB 0.914 32.764 31.823 0.045 0.000 0.994 51 V HN 0.697 nan 8.190 nan 0.000 0.483 52 Y N 3.230 123.610 120.300 0.134 0.000 2.725 52 Y HA 0.727 5.277 4.550 -0.000 0.000 0.333 52 Y C -0.673 175.311 175.900 0.141 0.000 1.242 52 Y CA -1.823 56.347 58.100 0.118 0.000 1.059 52 Y CB 1.460 39.953 38.460 0.055 0.000 1.306 52 Y HN 0.360 nan 8.280 nan 0.000 0.454 53 R N 1.357 121.953 120.500 0.160 0.000 2.547 53 R HA 0.210 4.550 4.340 -0.000 0.000 0.280 53 R C 0.042 176.386 176.300 0.072 0.000 1.630 53 R CA -0.259 55.886 56.100 0.076 0.000 1.470 53 R CB 1.247 31.593 30.300 0.077 0.000 1.178 53 R HN 0.979 nan 8.270 nan 0.000 0.591 54 E N 0.325 120.533 120.200 0.012 0.000 2.099 54 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 54 E C 0.492 176.927 176.600 -0.275 0.000 0.962 54 E CA 0.827 57.147 56.400 -0.133 0.000 0.826 54 E CB 0.339 29.910 29.700 -0.214 0.000 0.788 54 E HN 0.601 nan 8.360 nan 0.000 0.461 55 H N -1.417 117.706 119.070 0.090 0.000 2.563 55 H HA 0.296 4.852 4.556 -0.000 0.000 0.264 55 H C 0.294 175.564 175.328 -0.096 0.000 0.957 55 H CA 0.622 56.681 56.048 0.018 0.000 1.173 55 H CB 0.529 30.322 29.762 0.052 0.000 1.420 55 H HN 0.062 nan 8.280 nan 0.000 0.551 56 H N -1.115 117.769 119.070 -0.309 0.000 2.932 56 H HA 0.213 4.769 4.556 -0.000 0.000 0.307 56 H C -0.555 174.598 175.328 -0.293 0.000 1.391 56 H CA -0.540 55.205 56.048 -0.505 0.000 1.130 56 H CB 1.508 30.589 29.762 -1.135 0.000 1.836 56 H HN 0.069 nan 8.280 nan 0.000 0.522 57 N N 0.224 118.625 118.700 -0.498 0.000 2.036 57 N HA -0.006 4.734 4.740 -0.000 0.000 0.228 57 N C -0.270 175.109 175.510 -0.217 0.000 1.368 57 N CA 0.215 53.105 53.050 -0.267 0.000 0.846 57 N CB 1.224 39.565 38.487 -0.244 0.000 1.145 57 N HN 0.508 nan 8.380 nan 0.000 0.502 58 S N 1.295 116.880 115.700 -0.193 0.000 2.608 58 S HA 0.408 4.878 4.470 -0.000 0.000 0.261 58 S C -2.631 171.958 174.600 -0.018 0.000 1.314 58 S CA -0.805 57.362 58.200 -0.056 0.000 0.992 58 S CB 0.401 63.649 63.200 0.080 0.000 0.935 58 S HN -0.092 nan 8.310 nan 0.000 0.564 59 P HA 0.210 nan 4.420 nan 0.000 0.260 59 P C 1.019 178.321 177.300 0.004 0.000 1.172 59 P CA 1.592 64.686 63.100 -0.009 0.000 0.760 59 P CB -0.188 31.520 31.700 0.012 0.000 0.773 60 G N 1.954 110.736 108.800 -0.030 0.000 2.179 60 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 60 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 60 G C -0.195 174.683 174.900 -0.036 0.000 0.977 60 G CA -0.204 44.921 45.100 0.041 0.000 0.641 60 G HN 0.577 nan 8.290 nan 0.000 0.533 61 Y N 0.973 121.102 120.300 -0.284 0.000 2.326 61 Y HA 0.655 5.205 4.550 -0.000 0.000 0.337 61 Y C -0.308 175.269 175.900 -0.538 0.000 1.023 61 Y CA -1.211 56.752 58.100 -0.227 0.000 1.143 61 Y CB 0.573 39.001 38.460 -0.054 0.000 1.183 61 Y HN 0.165 nan 8.280 nan 0.000 0.485 62 Y N 3.545 123.519 120.300 -0.543 0.000 2.524 62 Y HA 0.318 4.868 4.550 -0.000 0.000 0.347 62 Y C -0.331 175.210 175.900 -0.598 0.000 1.005 62 Y CA -1.363 56.526 58.100 -0.352 0.000 1.025 62 Y CB 1.444 39.775 38.460 -0.215 0.000 1.275 62 Y HN 0.524 nan 8.280 nan 0.000 0.460 63 D N 0.408 120.609 120.400 -0.331 0.000 2.348 63 D HA 0.410 5.050 4.640 -0.000 0.000 0.249 63 D C 0.982 176.982 176.300 -0.500 0.000 1.110 63 D CA 0.938 54.623 54.000 -0.526 0.000 0.967 63 D CB 1.587 41.849 40.800 -0.897 0.000 1.139 63 D HN 0.893 nan 8.370 nan 0.000 0.466 64 G N 0.564 109.229 108.800 -0.224 0.000 2.175 64 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.244 64 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.244 64 G C 1.114 176.088 174.900 0.122 0.000 0.982 64 G CA 0.260 45.446 45.100 0.143 0.000 0.641 64 G HN 0.483 nan 8.290 nan 0.000 0.527 65 R N -1.129 119.332 120.500 -0.065 0.000 2.080 65 R HA 0.170 4.510 4.340 -0.000 0.000 0.222 65 R C 0.503 176.676 176.300 -0.212 0.000 1.107 65 R CA 0.637 56.606 56.100 -0.218 0.000 0.980 65 R CB -0.009 30.065 30.300 -0.376 0.000 0.879 65 R HN 0.391 nan 8.270 nan 0.000 0.439 66 Y N -0.112 120.201 120.300 0.022 0.000 2.377 66 Y HA -0.032 4.518 4.550 -0.000 0.000 0.330 66 Y C 0.337 176.390 175.900 0.255 0.000 1.108 66 Y CA -0.359 57.779 58.100 0.062 0.000 1.308 66 Y CB 0.305 38.787 38.460 0.038 0.000 1.216 66 Y HN -0.019 nan 8.280 nan 0.000 0.518 67 W N 0.529 121.871 121.300 0.070 0.000 2.767 67 W HA 0.487 5.147 4.660 -0.000 0.000 0.375 67 W C 0.007 176.439 176.519 -0.145 0.000 1.461 67 W CA -1.324 55.984 57.345 -0.062 0.000 1.415 67 W CB 0.427 29.827 29.460 -0.099 0.000 1.581 67 W HN 0.270 nan 8.180 nan 0.000 0.672 68 T N 1.085 115.522 114.554 -0.196 0.000 2.829 68 T HA 0.489 4.839 4.350 -0.000 0.000 0.282 68 T C -0.291 174.216 174.700 -0.321 0.000 0.990 68 T CA -0.749 61.137 62.100 -0.356 0.000 1.028 68 T CB 0.441 69.009 68.868 -0.500 0.000 0.951 68 T HN 0.386 nan 8.240 nan 0.000 0.460 69 M N 6.223 125.801 119.600 -0.036 0.000 2.217 69 M HA 0.230 4.710 4.480 -0.000 0.000 0.352 69 M C -0.320 176.172 176.300 0.320 0.000 1.376 69 M CA -0.591 54.793 55.300 0.141 0.000 1.107 69 M CB 0.347 33.017 32.600 0.116 0.000 1.723 69 M HN 0.788 nan 8.290 nan 0.000 0.461 70 W N 9.047 130.514 121.300 0.279 0.000 2.437 70 W HA 0.208 4.868 4.660 -0.000 0.000 0.312 70 W C -0.202 176.418 176.519 0.168 0.000 1.242 70 W CA -0.182 57.350 57.345 0.313 0.000 1.340 70 W CB 0.386 30.008 29.460 0.270 0.000 1.327 70 W HN 0.921 nan 8.180 nan 0.000 0.476 71 K N 1.937 122.160 120.400 -0.295 0.000 1.791 71 K HA -0.303 4.017 4.320 -0.000 0.000 0.140 71 K C -0.366 176.210 176.600 -0.039 0.000 1.312 71 K CA 1.351 57.487 56.287 -0.253 0.000 0.382 71 K CB -1.385 30.895 32.500 -0.367 0.000 0.635 71 K HN 0.532 nan 8.250 nan 0.000 0.838 72 L N 1.228 122.451 121.223 0.001 0.000 2.309 72 L HA 0.490 4.830 4.340 -0.000 0.000 0.261 72 L C -2.381 174.488 176.870 -0.000 0.000 1.021 72 L CA -2.400 52.465 54.840 0.041 0.000 0.823 72 L CB 1.723 43.834 42.059 0.088 0.000 1.366 72 L HN 0.385 nan 8.230 nan 0.000 0.423 73 P HA 0.039 nan 4.420 nan 0.000 0.265 73 P C -0.711 176.294 177.300 -0.490 0.000 1.187 73 P CA 0.336 63.227 63.100 -0.348 0.000 0.766 73 P CB 0.263 31.533 31.700 -0.716 0.000 0.820 74 M N 2.840 122.271 119.600 -0.282 0.000 3.561 74 M HA 0.220 4.700 4.480 -0.000 0.000 0.230 74 M C -0.407 175.837 176.300 -0.093 0.000 1.387 74 M CA -0.260 54.977 55.300 -0.106 0.000 1.570 74 M CB -0.840 31.762 32.600 0.004 0.000 1.057 74 M HN 0.162 nan 8.290 nan 0.000 0.607 75 F N 0.883 120.875 119.950 0.071 0.000 2.607 75 F HA 0.259 4.786 4.527 -0.000 0.000 0.374 75 F C 1.649 177.479 175.800 0.050 0.000 1.104 75 F CA 1.127 59.161 58.000 0.058 0.000 1.296 75 F CB 0.058 39.077 39.000 0.031 0.000 1.085 75 F HN 0.774 nan 8.300 nan 0.000 0.584 76 G N 0.920 109.853 108.800 0.223 0.000 2.184 76 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.264 76 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.264 76 G C 0.311 175.267 174.900 0.094 0.000 0.975 76 G CA -0.169 45.012 45.100 0.135 0.000 0.642 76 G HN 0.969 nan 8.290 nan 0.000 0.536 77 C N 1.927 121.279 119.300 0.087 0.000 2.648 77 C HA 0.594 5.054 4.460 -0.000 0.000 0.419 77 C C 1.991 177.013 174.990 0.053 0.000 1.352 77 C CA 1.453 60.509 59.018 0.065 0.000 1.816 77 C CB 0.056 27.832 27.740 0.059 0.000 2.598 77 C HN 0.957 nan 8.230 nan 0.000 0.598 78 T N -0.229 114.350 114.554 0.043 0.000 3.058 78 T HA 0.200 4.550 4.350 -0.000 0.000 0.278 78 T C -0.377 174.341 174.700 0.030 0.000 0.974 78 T CA -0.037 62.081 62.100 0.030 0.000 0.893 78 T CB -0.105 68.777 68.868 0.023 0.000 1.138 78 T HN 0.715 nan 8.240 nan 0.000 0.529 79 D N 2.423 122.845 120.400 0.037 0.000 2.440 79 D HA 0.373 5.013 4.640 -0.000 0.000 0.239 79 D C -1.720 174.607 176.300 0.044 0.000 1.084 79 D CA -2.566 51.456 54.000 0.036 0.000 0.843 79 D CB 2.480 43.301 40.800 0.035 0.000 1.097 79 D HN -0.114 nan 8.370 nan 0.000 0.531 80 P HA -0.130 nan 4.420 nan 0.000 0.219 80 P C 1.039 178.371 177.300 0.052 0.000 1.146 80 P CA 0.767 63.900 63.100 0.055 0.000 0.808 80 P CB 0.241 31.975 31.700 0.055 0.000 0.779 81 A N 0.119 122.965 122.820 0.044 0.000 1.969 81 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 81 A C 2.356 179.966 177.584 0.043 0.000 1.169 81 A CA 1.394 53.455 52.037 0.039 0.000 0.635 81 A CB -1.175 17.845 19.000 0.033 0.000 0.810 81 A HN 0.206 nan 8.150 nan 0.000 0.445 82 Q N -0.358 119.471 119.800 0.048 0.000 2.030 82 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 82 Q C 2.156 178.195 176.000 0.065 0.000 0.986 82 Q CA 1.878 57.715 55.803 0.057 0.000 0.843 82 Q CB -0.527 28.247 28.738 0.060 0.000 0.904 82 Q HN 0.484 nan 8.270 nan 0.000 0.420 83 V N 1.439 121.392 119.914 0.064 0.000 2.252 83 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 83 V C 2.262 178.385 176.094 0.048 0.000 1.056 83 V CA 1.868 64.207 62.300 0.065 0.000 1.022 83 V CB -0.727 31.139 31.823 0.072 0.000 0.641 83 V HN 0.353 nan 8.190 nan 0.000 0.445 84 L N 0.015 121.266 121.223 0.046 0.000 2.131 84 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 84 L C 2.525 179.400 176.870 0.008 0.000 1.092 84 L CA 1.520 56.378 54.840 0.030 0.000 0.759 84 L CB -0.773 41.309 42.059 0.038 0.000 0.903 84 L HN 0.440 nan 8.230 nan 0.000 0.435 85 N N -0.063 118.650 118.700 0.022 0.000 2.106 85 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 85 N C 1.747 177.270 175.510 0.021 0.000 1.029 85 N CA 1.157 54.219 53.050 0.021 0.000 0.848 85 N CB 0.146 38.658 38.487 0.041 0.000 1.007 85 N HN 0.303 nan 8.380 nan 0.000 0.423 86 E N 1.175 121.409 120.200 0.056 0.000 2.110 86 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 86 E C 2.023 178.532 176.600 -0.153 0.000 0.988 86 E CA 0.397 56.851 56.400 0.090 0.000 0.804 86 E CB -0.474 29.359 29.700 0.221 0.000 0.745 86 E HN 0.295 nan 8.360 nan 0.000 0.458 87 L N 1.771 122.908 121.223 -0.143 0.000 2.042 87 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 87 L C 1.927 178.637 176.870 -0.268 0.000 1.076 87 L CA 1.793 56.499 54.840 -0.223 0.000 0.749 87 L CB -0.296 41.700 42.059 -0.105 0.000 0.893 87 L HN -0.072 nan 8.230 nan 0.000 0.432 88 E N -0.238 119.857 120.200 -0.175 0.000 2.150 88 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 88 E C 2.107 178.582 176.600 -0.208 0.000 0.985 88 E CA 1.145 57.440 56.400 -0.174 0.000 0.814 88 E CB -0.102 29.543 29.700 -0.092 0.000 0.752 88 E HN 0.673 nan 8.360 nan 0.000 0.466 89 E N 0.043 120.135 120.200 -0.179 0.000 2.046 89 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 89 E C 2.183 178.523 176.600 -0.433 0.000 0.982 89 E CA 0.783 57.110 56.400 -0.122 0.000 0.800 89 E CB -0.055 29.739 29.700 0.157 0.000 0.756 89 E HN 0.189 nan 8.360 nan 0.000 0.449 90 C N 1.118 119.811 119.300 -1.012 0.000 2.413 90 C HA -0.134 4.326 4.460 -0.000 0.000 0.276 90 C C 2.485 177.069 174.990 -0.677 0.000 1.236 90 C CA 1.172 59.339 59.018 -1.419 0.000 1.735 90 C CB -0.642 26.183 27.740 -1.525 0.000 2.031 90 C HN 0.351 nan 8.230 nan 0.000 0.474 91 K N 0.333 120.390 120.400 -0.572 0.000 2.063 91 K HA -0.212 4.107 4.320 -0.000 0.000 0.208 91 K C 2.271 178.629 176.600 -0.404 0.000 1.048 91 K CA 1.789 57.721 56.287 -0.591 0.000 0.928 91 K CB -0.259 31.835 32.500 -0.678 0.000 0.713 91 K HN 0.545 nan 8.250 nan 0.000 0.442 92 K N 1.137 121.354 120.400 -0.304 0.000 2.097 92 K HA -0.205 4.115 4.320 -0.000 0.000 0.205 92 K C 2.027 178.510 176.600 -0.196 0.000 1.050 92 K CA 1.600 57.764 56.287 -0.204 0.000 0.938 92 K CB 0.124 32.540 32.500 -0.141 0.000 0.718 92 K HN 0.086 nan 8.250 nan 0.000 0.442 93 E N -0.976 119.093 120.200 -0.218 0.000 2.158 93 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 93 E C -0.357 175.934 176.600 -0.515 0.000 0.982 93 E CA 0.763 56.986 56.400 -0.294 0.000 0.823 93 E CB 0.261 29.879 29.700 -0.138 0.000 0.766 93 E HN 0.271 nan 8.360 nan 0.000 0.468 94 Y N -0.133 120.011 120.300 -0.259 0.000 2.511 94 Y HA 0.275 4.825 4.550 -0.000 0.000 0.356 94 Y C -2.015 173.771 175.900 -0.190 0.000 1.002 94 Y CA -2.019 55.947 58.100 -0.223 0.000 1.127 94 Y CB 1.608 39.873 38.460 -0.325 0.000 1.137 94 Y HN 0.124 nan 8.280 nan 0.000 0.652 95 P HA -0.101 nan 4.420 nan 0.000 0.233 95 P C 0.499 177.871 177.300 0.119 0.000 1.167 95 P CA 1.206 64.299 63.100 -0.011 0.000 0.770 95 P CB 0.433 32.109 31.700 -0.039 0.000 0.837 96 N N -0.441 118.301 118.700 0.071 0.000 2.280 96 N HA 0.141 4.881 4.740 -0.000 0.000 0.192 96 N C 0.355 175.842 175.510 -0.039 0.000 1.109 96 N CA -0.225 52.837 53.050 0.021 0.000 0.855 96 N CB 0.048 38.552 38.487 0.029 0.000 0.974 96 N HN -0.038 nan 8.380 nan 0.000 0.482 97 A N 0.365 123.200 122.820 0.026 0.000 2.294 97 A HA 0.663 4.982 4.320 -0.000 0.000 0.330 97 A C -0.802 176.680 177.584 -0.170 0.000 1.133 97 A CA -0.657 51.350 52.037 -0.051 0.000 0.836 97 A CB 0.485 19.525 19.000 0.066 0.000 1.190 97 A HN 0.110 nan 8.150 nan 0.000 0.492 98 F N 0.337 120.155 119.950 -0.219 0.000 2.412 98 F HA 0.490 5.017 4.527 -0.000 0.000 0.348 98 F C 0.263 176.048 175.800 -0.025 0.000 1.102 98 F CA 0.390 58.270 58.000 -0.201 0.000 1.196 98 F CB 0.853 39.628 39.000 -0.375 0.000 1.144 98 F HN 0.224 nan 8.300 nan 0.000 0.541 99 I N 4.231 124.999 120.570 0.331 0.000 2.466 99 I HA 0.450 4.620 4.170 -0.000 0.000 0.289 99 I C -0.553 175.733 176.117 0.282 0.000 1.026 99 I CA -0.839 60.648 61.300 0.311 0.000 1.078 99 I CB 1.831 39.924 38.000 0.155 0.000 1.249 99 I HN 0.603 nan 8.210 nan 0.000 0.429 100 R N 6.196 126.856 120.500 0.267 0.000 2.832 100 R HA 0.810 5.150 4.340 -0.000 0.000 0.271 100 R C -1.427 174.774 176.300 -0.164 0.000 0.996 100 R CA -0.851 55.241 56.100 -0.012 0.000 0.977 100 R CB 2.091 32.323 30.300 -0.112 0.000 1.168 100 R HN 0.467 nan 8.270 nan 0.000 0.482 101 I N 3.395 123.690 120.570 -0.458 0.000 2.377 101 I HA 0.408 4.578 4.170 -0.000 0.000 0.293 101 I C 0.190 176.044 176.117 -0.438 0.000 0.987 101 I CA -1.083 59.944 61.300 -0.454 0.000 1.185 101 I CB 1.670 39.296 38.000 -0.623 0.000 1.341 101 I HN 0.607 nan 8.210 nan 0.000 0.455 102 I N 1.943 122.340 120.570 -0.288 0.000 3.002 102 I HA 0.945 5.115 4.170 -0.000 0.000 0.310 102 I C -0.346 175.596 176.117 -0.291 0.000 1.087 102 I CA -0.769 60.332 61.300 -0.332 0.000 1.017 102 I CB 2.318 40.044 38.000 -0.456 0.000 1.226 102 I HN 0.552 nan 8.210 nan 0.000 0.443 103 G N 2.892 111.500 108.800 -0.321 0.000 2.643 103 G HA2 0.672 4.632 3.960 -0.000 0.000 0.305 103 G HA3 0.672 4.632 3.960 -0.000 0.000 0.305 103 G C -1.615 173.074 174.900 -0.352 0.000 1.387 103 G CA -0.430 44.557 45.100 -0.188 0.000 0.982 103 G HN 0.443 nan 8.290 nan 0.000 0.501 104 F N 1.260 121.173 119.950 -0.061 0.000 2.404 104 F HA 0.364 4.891 4.527 -0.000 0.000 0.339 104 F C 0.355 176.114 175.800 -0.067 0.000 1.105 104 F CA -0.763 57.179 58.000 -0.095 0.000 1.087 104 F CB 2.114 41.106 39.000 -0.012 0.000 1.143 104 F HN 0.275 nan 8.300 nan 0.000 0.491 105 D N 1.179 121.585 120.400 0.011 0.000 2.373 105 D HA 0.109 4.749 4.640 -0.000 0.000 0.227 105 D C 0.754 177.154 176.300 0.166 0.000 1.091 105 D CA -0.118 53.966 54.000 0.141 0.000 0.840 105 D CB 1.499 42.302 40.800 0.005 0.000 1.060 105 D HN 0.551 nan 8.370 nan 0.000 0.502 106 S N 3.369 119.184 115.700 0.193 0.000 2.489 106 S HA -0.075 4.395 4.470 -0.000 0.000 0.228 106 S C 1.281 175.939 174.600 0.095 0.000 0.995 106 S CA 0.176 58.454 58.200 0.130 0.000 0.934 106 S CB 0.041 63.319 63.200 0.130 0.000 0.771 106 S HN 0.407 nan 8.310 nan 0.000 0.522 107 N N 2.114 120.879 118.700 0.108 0.000 2.216 107 N HA 0.063 4.803 4.740 -0.000 0.000 0.183 107 N C 1.716 177.266 175.510 0.067 0.000 1.017 107 N CA 0.977 54.076 53.050 0.081 0.000 0.861 107 N CB -0.210 38.332 38.487 0.092 0.000 0.986 107 N HN 0.544 nan 8.380 nan 0.000 0.428 108 R N 0.606 121.149 120.500 0.071 0.000 2.265 108 R HA 0.138 4.478 4.340 -0.000 0.000 0.194 108 R C -0.151 176.174 176.300 0.041 0.000 0.931 108 R CA -0.096 56.033 56.100 0.048 0.000 1.032 108 R CB 0.313 30.636 30.300 0.038 0.000 0.980 108 R HN 0.176 nan 8.270 nan 0.000 0.497 109 E N 1.080 121.314 120.200 0.057 0.000 2.230 109 E HA -0.173 4.177 4.350 -0.000 0.000 0.206 109 E C -1.338 175.300 176.600 0.063 0.000 1.309 109 E CA 0.483 56.923 56.400 0.068 0.000 0.697 109 E CB -0.622 29.106 29.700 0.046 0.000 1.146 109 E HN 0.144 nan 8.360 nan 0.000 0.363 110 V N 0.408 120.348 119.914 0.043 0.000 2.808 110 V HA 0.372 4.492 4.120 -0.000 0.000 0.308 110 V C -0.509 175.525 176.094 -0.100 0.000 1.099 110 V CA -0.802 61.484 62.300 -0.022 0.000 0.920 110 V CB 2.006 33.792 31.823 -0.061 0.000 1.014 110 V HN 0.231 nan 8.190 nan 0.000 0.425 111 Q N 3.778 123.484 119.800 -0.158 0.000 2.286 111 Q HA 0.261 4.601 4.340 -0.000 0.000 0.267 111 Q C 0.325 176.090 176.000 -0.392 0.000 1.028 111 Q CA -0.056 55.541 55.803 -0.343 0.000 0.901 111 Q CB 1.305 29.804 28.738 -0.398 0.000 1.183 111 Q HN 0.928 nan 8.270 nan 0.000 0.392 112 C N 2.961 121.887 119.300 -0.623 0.000 2.912 112 C HA 0.289 4.749 4.460 -0.000 0.000 0.274 112 C C 0.336 175.047 174.990 -0.466 0.000 1.248 112 C CA -0.170 58.394 59.018 -0.757 0.000 1.694 112 C CB 0.117 26.815 27.740 -1.736 0.000 2.024 112 C HN 0.649 nan 8.230 nan 0.000 0.605 113 I N 0.447 120.823 120.570 -0.322 0.000 2.582 113 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 113 I C -0.400 175.666 176.117 -0.085 0.000 1.066 113 I CA 0.195 61.472 61.300 -0.037 0.000 1.053 113 I CB 1.622 39.709 38.000 0.145 0.000 1.241 113 I HN -0.019 nan 8.210 nan 0.000 0.421 114 S N 7.071 122.784 115.700 0.022 0.000 2.605 114 S HA 0.790 5.260 4.470 -0.000 0.000 0.279 114 S C -1.394 173.252 174.600 0.077 0.000 1.166 114 S CA -0.467 57.685 58.200 -0.081 0.000 0.975 114 S CB 0.642 63.736 63.200 -0.177 0.000 1.111 114 S HN 0.461 nan 8.310 nan 0.000 0.465 115 F N 2.336 122.265 119.950 -0.035 0.000 2.654 115 F HA 0.718 5.245 4.527 -0.000 0.000 0.308 115 F C -1.280 174.532 175.800 0.021 0.000 1.108 115 F CA -1.367 56.636 58.000 0.006 0.000 0.957 115 F CB 0.549 39.569 39.000 0.032 0.000 1.309 115 F HN 0.397 nan 8.300 nan 0.000 0.446 116 I N 2.789 123.476 120.570 0.196 0.000 2.471 116 I HA 0.533 4.703 4.170 -0.000 0.000 0.286 116 I C 0.638 176.873 176.117 0.197 0.000 1.079 116 I CA 0.284 61.653 61.300 0.115 0.000 1.398 116 I CB 1.236 39.260 38.000 0.040 0.000 1.403 116 I HN 0.869 nan 8.210 nan 0.000 0.530 117 A N 6.801 129.691 122.820 0.117 0.000 2.229 117 A HA 0.207 4.527 4.320 -0.000 0.000 0.211 117 A C -0.066 177.637 177.584 0.199 0.000 1.193 117 A CA 0.228 52.375 52.037 0.183 0.000 0.879 117 A CB 0.037 19.090 19.000 0.088 0.000 0.911 117 A HN 0.681 nan 8.150 nan 0.000 0.492 118 Y N -0.287 120.022 120.300 0.014 0.000 2.519 118 Y HA 0.580 5.130 4.550 -0.000 0.000 0.336 118 Y C -1.426 174.436 175.900 -0.063 0.000 1.089 118 Y CA -1.007 57.076 58.100 -0.029 0.000 1.025 118 Y CB 1.211 39.636 38.460 -0.058 0.000 1.318 118 Y HN -0.043 nan 8.280 nan 0.000 0.452 119 K N 7.157 126.974 120.400 -0.971 0.000 2.427 119 K HA 0.479 4.799 4.320 -0.000 0.000 0.252 119 K C -2.776 173.149 176.600 -1.125 0.000 0.931 119 K CA -2.026 53.760 56.287 -0.835 0.000 0.793 119 K CB 2.388 34.653 32.500 -0.391 0.000 1.211 119 K HN 0.396 nan 8.250 nan 0.000 0.426 120 P HA 0.059 nan 4.420 nan 0.000 0.286 120 P C -0.798 176.391 177.300 -0.185 0.000 1.293 120 P CA -0.504 62.314 63.100 -0.470 0.000 0.770 120 P CB 0.343 31.785 31.700 -0.431 0.000 1.206 121 A N -0.570 122.218 122.820 -0.053 0.000 2.548 121 A HA 0.406 4.726 4.320 -0.000 0.000 0.247 121 A C 1.357 178.958 177.584 0.028 0.000 1.067 121 A CA 0.764 52.796 52.037 -0.008 0.000 0.757 121 A CB -1.749 17.250 19.000 -0.001 0.000 0.996 121 A HN 0.911 nan 8.150 nan 0.000 0.504 122 G N 0.766 109.540 108.800 -0.043 0.000 2.157 122 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 122 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 122 G C -0.105 174.611 174.900 -0.307 0.000 0.979 122 G CA 0.674 45.674 45.100 -0.167 0.000 0.650 122 G HN 0.848 nan 8.290 nan 0.000 0.529 123 Y N 0.000 120.291 120.300 -0.014 0.000 2.660 123 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 123 Y CA 0.000 58.148 58.100 0.080 0.000 1.940 123 Y CB 0.000 38.547 38.460 0.145 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758