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 1upp_1_K 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 0.000 176.325 176.300 0.041 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 Q N 1.732 121.567 119.800 0.059 0.000 2.245 2 Q HA 0.677 5.015 4.340 -0.004 0.000 0.256 2 Q C -0.865 175.195 176.000 0.100 0.000 0.942 2 Q CA -1.040 54.808 55.803 0.076 0.000 0.896 2 Q CB 3.187 31.984 28.738 0.099 0.000 1.272 2 Q HN 0.624 nan 8.270 nan 0.000 0.442 3 V N 2.707 122.674 119.914 0.088 0.000 2.408 3 V HA 0.063 4.181 4.120 -0.004 0.000 0.267 3 V C -0.089 176.101 176.094 0.160 0.000 1.047 3 V CA -0.630 61.735 62.300 0.108 0.000 0.937 3 V CB 0.201 32.060 31.823 0.059 0.000 0.999 3 V HN 0.717 nan 8.190 nan 0.000 0.472 4 W N 7.988 129.293 121.300 0.010 0.000 2.347 4 W HA 0.137 4.794 4.660 -0.004 0.000 0.333 4 W C -1.983 174.540 176.519 0.006 0.000 1.383 4 W CA -1.200 56.154 57.345 0.014 0.000 1.283 4 W CB 0.882 30.357 29.460 0.025 0.000 1.253 4 W HN 0.452 nan 8.180 nan 0.000 0.563 5 P HA 0.012 nan 4.420 nan 0.000 0.271 5 P C 0.152 177.282 177.300 -0.283 0.000 1.238 5 P CA 0.089 62.956 63.100 -0.387 0.000 0.794 5 P CB 1.087 32.501 31.700 -0.477 0.000 0.959 6 I N -1.284 119.184 120.570 -0.170 0.000 4.398 6 I HA 0.185 4.353 4.170 -0.004 0.000 0.310 6 I C 0.352 176.414 176.117 -0.092 0.000 1.232 6 I CA 0.452 61.701 61.300 -0.085 0.000 1.312 6 I CB 0.317 38.291 38.000 -0.044 0.000 1.347 6 I HN 0.118 nan 8.210 nan 0.000 0.454 7 L N 1.575 122.733 121.223 -0.108 0.000 2.322 7 L HA 0.347 4.685 4.340 -0.004 0.000 0.279 7 L C -0.112 176.693 176.870 -0.108 0.000 1.036 7 L CA -0.671 54.115 54.840 -0.090 0.000 0.807 7 L CB 0.851 42.867 42.059 -0.072 0.000 1.226 7 L HN 0.215 nan 8.230 nan 0.000 0.433 8 N N 3.003 121.651 118.700 -0.087 0.000 2.725 8 N HA -0.202 4.535 4.740 -0.004 0.000 0.251 8 N C -0.234 175.224 175.510 -0.087 0.000 1.031 8 N CA 0.685 53.691 53.050 -0.074 0.000 0.720 8 N CB -0.918 37.526 38.487 -0.071 0.000 0.930 8 N HN 0.526 nan 8.380 nan 0.000 0.543 9 L N -0.883 120.269 121.223 -0.118 0.000 3.110 9 L HA 0.129 4.467 4.340 -0.004 0.000 0.266 9 L C 0.416 177.201 176.870 -0.142 0.000 1.257 9 L CA -0.417 54.341 54.840 -0.137 0.000 1.038 9 L CB 0.247 42.185 42.059 -0.202 0.000 1.395 9 L HN -0.044 nan 8.230 nan 0.000 0.566 10 K N 1.922 122.207 120.400 -0.192 0.000 2.569 10 K HA 0.005 4.323 4.320 -0.004 0.000 0.280 10 K C -0.023 176.330 176.600 -0.412 0.000 0.984 10 K CA 0.665 56.718 56.287 -0.391 0.000 1.064 10 K CB 0.575 32.782 32.500 -0.489 0.000 0.866 10 K HN 0.039 nan 8.250 nan 0.000 0.492 11 K N 1.889 121.989 120.400 -0.501 0.000 2.395 11 K HA 0.349 4.666 4.320 -0.004 0.000 0.245 11 K C -0.142 176.166 176.600 -0.487 0.000 1.017 11 K CA -0.673 55.365 56.287 -0.415 0.000 0.852 11 K CB 1.137 33.527 32.500 -0.183 0.000 1.311 11 K HN 0.474 nan 8.250 nan 0.000 0.452 12 Y N 0.454 120.849 120.300 0.158 0.000 2.742 12 Y HA 0.121 4.669 4.550 -0.004 0.000 0.248 12 Y C 0.121 176.072 175.900 0.085 0.000 1.132 12 Y CA -0.360 57.817 58.100 0.129 0.000 1.142 12 Y CB 0.732 39.276 38.460 0.140 0.000 1.222 12 Y HN 0.562 nan 8.280 nan 0.000 0.575 13 E N -0.791 119.517 120.200 0.181 0.000 3.559 13 E HA -0.184 4.163 4.350 -0.004 0.000 0.224 13 E C -0.274 176.423 176.600 0.162 0.000 1.431 13 E CA 1.047 57.525 56.400 0.129 0.000 2.164 13 E CB -0.894 28.827 29.700 0.035 0.000 2.098 13 E HN 0.239 nan 8.360 nan 0.000 0.506 14 T N 1.733 116.354 114.554 0.110 0.000 2.866 14 T HA 0.280 4.628 4.350 -0.004 0.000 0.293 14 T C 1.523 176.316 174.700 0.155 0.000 1.005 14 T CA 1.248 63.417 62.100 0.116 0.000 1.162 14 T CB -0.154 68.765 68.868 0.085 0.000 0.968 14 T HN 0.442 nan 8.240 nan 0.000 0.530 15 L N 1.471 122.778 121.223 0.140 0.000 3.033 15 L HA -0.233 4.104 4.340 -0.004 0.000 0.444 15 L C 1.934 178.897 176.870 0.154 0.000 0.734 15 L CA 0.908 55.814 54.840 0.109 0.000 2.664 15 L CB -1.915 40.169 42.059 0.041 0.000 1.041 15 L HN 0.754 nan 8.230 nan 0.000 0.631 16 S N -1.136 114.700 115.700 0.227 0.000 2.607 16 S HA 0.038 4.505 4.470 -0.004 0.000 0.224 16 S C 1.081 175.745 174.600 0.107 0.000 0.969 16 S CA 0.643 58.972 58.200 0.215 0.000 0.927 16 S CB -0.247 63.128 63.200 0.291 0.000 0.772 16 S HN 0.556 nan 8.310 nan 0.000 0.533 17 Y N 1.247 121.616 120.300 0.115 0.000 2.485 17 Y HA 0.511 5.059 4.550 -0.004 0.000 0.260 17 Y C 0.761 176.715 175.900 0.090 0.000 1.173 17 Y CA -0.588 57.579 58.100 0.113 0.000 1.252 17 Y CB 0.107 38.603 38.460 0.061 0.000 1.123 17 Y HN 0.233 nan 8.280 nan 0.000 0.524 18 L N 0.352 121.676 121.223 0.168 0.000 2.400 18 L HA 0.423 4.760 4.340 -0.004 0.000 0.264 18 L C -1.979 174.938 176.870 0.077 0.000 1.061 18 L CA -2.243 52.660 54.840 0.104 0.000 0.799 18 L CB 0.386 42.484 42.059 0.064 0.000 1.240 18 L HN -0.136 nan 8.230 nan 0.000 0.461 19 P HA 0.091 nan 4.420 nan 0.000 0.266 19 P C -2.408 174.907 177.300 0.025 0.000 1.195 19 P CA -0.652 62.471 63.100 0.038 0.000 0.768 19 P CB -0.415 31.302 31.700 0.027 0.000 0.838 20 P HA -0.069 nan 4.420 nan 0.000 0.264 20 P C -0.302 176.994 177.300 -0.007 0.000 1.173 20 P CA 0.522 63.629 63.100 0.011 0.000 0.761 20 P CB 0.228 31.933 31.700 0.008 0.000 0.794 21 L N 2.356 123.564 121.223 -0.024 0.000 2.410 21 L HA 0.123 4.461 4.340 -0.004 0.000 0.273 21 L C 1.487 178.340 176.870 -0.027 0.000 1.152 21 L CA -0.243 54.568 54.840 -0.048 0.000 0.855 21 L CB -0.055 41.941 42.059 -0.106 0.000 1.129 21 L HN 0.492 nan 8.230 nan 0.000 0.463 22 T N -1.287 113.252 114.554 -0.025 0.000 2.813 22 T HA 0.052 4.400 4.350 -0.004 0.000 0.297 22 T C 1.319 176.013 174.700 -0.010 0.000 1.036 22 T CA -0.455 61.638 62.100 -0.012 0.000 1.044 22 T CB 0.984 69.846 68.868 -0.010 0.000 0.993 22 T HN 0.651 nan 8.240 nan 0.000 0.535 23 T N 1.177 115.732 114.554 0.002 0.000 2.685 23 T HA -0.160 4.187 4.350 -0.004 0.000 0.268 23 T C 1.456 176.159 174.700 0.006 0.000 1.034 23 T CA 1.915 64.020 62.100 0.009 0.000 1.149 23 T CB -0.562 68.314 68.868 0.013 0.000 0.860 23 T HN 0.691 nan 8.240 nan 0.000 0.449 24 D N 0.845 121.245 120.400 0.001 0.000 2.144 24 D HA -0.047 4.590 4.640 -0.004 0.000 0.200 24 D C 2.361 178.655 176.300 -0.009 0.000 0.978 24 D CA 0.827 54.828 54.000 0.001 0.000 0.833 24 D CB -0.325 40.476 40.800 0.001 0.000 0.961 24 D HN 0.470 nan 8.370 nan 0.000 0.470 25 Q N -0.147 119.637 119.800 -0.025 0.000 2.084 25 Q HA -0.133 4.204 4.340 -0.004 0.000 0.202 25 Q C 2.162 178.114 176.000 -0.081 0.000 0.978 25 Q CA 0.606 56.377 55.803 -0.053 0.000 0.844 25 Q CB -0.106 28.596 28.738 -0.060 0.000 0.898 25 Q HN 0.162 nan 8.270 nan 0.000 0.426 26 L N 0.782 121.963 121.223 -0.070 0.000 1.970 26 L HA -0.179 4.159 4.340 -0.004 0.000 0.212 26 L C 2.214 179.090 176.870 0.010 0.000 1.071 26 L CA 2.363 57.163 54.840 -0.066 0.000 0.751 26 L CB -1.142 40.916 42.059 -0.002 0.000 0.889 26 L HN 0.153 nan 8.230 nan 0.000 0.432 27 A N -0.478 122.361 122.820 0.032 0.000 1.927 27 A HA -0.268 4.050 4.320 -0.004 0.000 0.220 27 A C 2.312 179.934 177.584 0.064 0.000 1.185 27 A CA 1.990 54.061 52.037 0.056 0.000 0.639 27 A CB -0.637 18.387 19.000 0.040 0.000 0.820 27 A HN 0.511 nan 8.150 nan 0.000 0.451 28 R N -0.691 119.831 120.500 0.037 0.000 2.120 28 R HA -0.102 4.236 4.340 -0.004 0.000 0.234 28 R C 2.094 178.452 176.300 0.096 0.000 1.123 28 R CA 1.312 57.441 56.100 0.049 0.000 0.975 28 R CB -0.512 29.794 30.300 0.010 0.000 0.866 28 R HN 0.638 nan 8.270 nan 0.000 0.446 29 Q N 0.071 119.911 119.800 0.067 0.000 2.172 29 Q HA -0.008 4.329 4.340 -0.004 0.000 0.200 29 Q C 2.295 178.517 176.000 0.369 0.000 0.964 29 Q CA 0.843 56.751 55.803 0.175 0.000 0.855 29 Q CB -0.251 28.434 28.738 -0.087 0.000 0.918 29 Q HN 0.148 nan 8.270 nan 0.000 0.444 30 V N 1.823 121.908 119.914 0.286 0.000 2.358 30 V HA -0.216 3.902 4.120 -0.004 0.000 0.246 30 V C 1.736 177.942 176.094 0.187 0.000 1.047 30 V CA 1.847 64.302 62.300 0.259 0.000 1.035 30 V CB -0.512 31.428 31.823 0.196 0.000 0.658 30 V HN 0.214 nan 8.190 nan 0.000 0.452 31 D N -0.669 119.824 120.400 0.156 0.000 2.092 31 D HA -0.221 4.417 4.640 -0.004 0.000 0.193 31 D C 1.951 178.323 176.300 0.119 0.000 0.994 31 D CA 1.747 55.815 54.000 0.113 0.000 0.828 31 D CB -0.462 40.392 40.800 0.090 0.000 0.963 31 D HN 0.525 nan 8.370 nan 0.000 0.450 32 Y N 1.940 122.279 120.300 0.065 0.000 2.062 32 Y HA -0.294 4.254 4.550 -0.004 0.000 0.276 32 Y C 2.140 178.094 175.900 0.090 0.000 1.189 32 Y CA 1.585 59.727 58.100 0.070 0.000 1.130 32 Y CB -0.626 37.906 38.460 0.120 0.000 0.959 32 Y HN 0.021 nan 8.280 nan 0.000 0.499 33 L N 0.473 121.765 121.223 0.114 0.000 2.017 33 L HA -0.186 4.152 4.340 -0.004 0.000 0.208 33 L C 1.942 178.792 176.870 -0.034 0.000 1.073 33 L CA 1.990 56.911 54.840 0.136 0.000 0.745 33 L CB -1.405 40.824 42.059 0.283 0.000 0.894 33 L HN 0.401 nan 8.230 nan 0.000 0.432 34 L N -0.123 121.089 121.223 -0.018 0.000 2.313 34 L HA -0.026 4.312 4.340 -0.004 0.000 0.214 34 L C 2.061 178.843 176.870 -0.148 0.000 1.119 34 L CA 0.331 55.142 54.840 -0.049 0.000 0.809 34 L CB -0.675 41.389 42.059 0.009 0.000 0.933 34 L HN 0.341 nan 8.230 nan 0.000 0.449 35 N N 0.232 118.816 118.700 -0.194 0.000 2.396 35 N HA -0.096 4.642 4.740 -0.004 0.000 0.180 35 N C 1.081 176.361 175.510 -0.383 0.000 1.028 35 N CA 0.775 53.696 53.050 -0.215 0.000 0.893 35 N CB -0.129 38.277 38.487 -0.135 0.000 0.967 35 N HN 0.370 nan 8.380 nan 0.000 0.440 36 N N 1.451 119.730 118.700 -0.702 0.000 2.314 36 N HA 0.006 4.744 4.740 -0.004 0.000 0.200 36 N C -0.329 174.598 175.510 -0.971 0.000 1.135 36 N CA 0.148 52.518 53.050 -1.132 0.000 0.835 36 N CB 0.357 37.355 38.487 -2.482 0.000 0.989 36 N HN 0.048 nan 8.380 nan 0.000 0.478 37 K N -0.031 120.082 120.400 -0.478 0.000 3.077 37 K HA -0.171 4.146 4.320 -0.004 0.000 0.264 37 K C -0.665 175.904 176.600 -0.051 0.000 1.008 37 K CA 0.694 56.860 56.287 -0.202 0.000 0.740 37 K CB -1.845 30.574 32.500 -0.136 0.000 1.273 37 K HN 0.306 nan 8.250 nan 0.000 0.477 38 W N -0.041 121.258 121.300 -0.001 0.000 2.497 38 W HA 0.466 5.123 4.660 -0.004 0.000 0.359 38 W C 0.609 177.166 176.519 0.063 0.000 1.131 38 W CA -0.997 56.365 57.345 0.029 0.000 1.280 38 W CB 0.835 30.280 29.460 -0.024 0.000 1.319 38 W HN -0.222 nan 8.180 nan 0.000 0.626 39 V N 4.354 124.487 119.914 0.364 0.000 2.394 39 V HA 0.271 4.389 4.120 -0.004 0.000 0.282 39 V C -1.901 174.303 176.094 0.183 0.000 1.031 39 V CA -2.037 60.420 62.300 0.263 0.000 0.881 39 V CB 1.333 33.352 31.823 0.327 0.000 0.982 39 V HN 0.189 nan 8.190 nan 0.000 0.451 40 P HA 0.346 nan 4.420 nan 0.000 0.279 40 P C -0.800 176.515 177.300 0.025 0.000 1.239 40 P CA -0.344 62.779 63.100 0.038 0.000 0.789 40 P CB 1.309 33.033 31.700 0.041 0.000 0.933 41 C N 3.769 123.060 119.300 -0.014 0.000 2.782 41 C HA 0.546 5.004 4.460 -0.004 0.000 0.328 41 C C -0.790 174.214 174.990 0.023 0.000 1.145 41 C CA -0.440 58.608 59.018 0.050 0.000 1.358 41 C CB 0.590 28.433 27.740 0.171 0.000 1.841 41 C HN 0.418 nan 8.230 nan 0.000 0.477 42 L N 4.086 125.380 121.223 0.119 0.000 2.360 42 L HA 0.654 4.992 4.340 -0.004 0.000 0.271 42 L C 0.115 177.138 176.870 0.254 0.000 1.057 42 L CA 0.527 55.446 54.840 0.133 0.000 0.803 42 L CB 1.159 43.278 42.059 0.099 0.000 1.207 42 L HN 0.643 nan 8.230 nan 0.000 0.445 43 E N 1.874 122.234 120.200 0.265 0.000 2.331 43 E HA 0.545 4.893 4.350 -0.004 0.000 0.275 43 E C -1.598 175.307 176.600 0.508 0.000 0.895 43 E CA -0.613 56.000 56.400 0.356 0.000 0.753 43 E CB 2.554 32.415 29.700 0.269 0.000 1.216 43 E HN 0.327 nan 8.360 nan 0.000 0.434 44 F N -0.330 119.756 119.950 0.226 0.000 2.603 44 F HA 0.833 5.357 4.527 -0.005 0.000 0.317 44 F C -0.804 174.817 175.800 -0.298 0.000 1.066 44 F CA -1.166 56.835 58.000 0.001 0.000 0.941 44 F CB 1.737 40.647 39.000 -0.149 0.000 1.291 44 F HN 0.269 nan 8.300 nan 0.000 0.472 45 E N 0.024 119.904 120.200 -0.533 0.000 2.307 45 E HA 0.337 4.685 4.350 -0.004 0.000 0.280 45 E C -0.410 175.967 176.600 -0.371 0.000 0.900 45 E CA -0.190 55.724 56.400 -0.809 0.000 0.790 45 E CB 1.747 30.252 29.700 -1.991 0.000 1.261 45 E HN 0.766 nan 8.360 nan 0.000 0.405 46 T N 1.061 115.502 114.554 -0.188 0.000 2.983 46 T HA 0.104 4.452 4.350 -0.004 0.000 0.250 46 T C 0.797 175.444 174.700 -0.087 0.000 1.037 46 T CA 0.742 62.806 62.100 -0.060 0.000 1.142 46 T CB -0.002 68.895 68.868 0.048 0.000 0.876 46 T HN 0.280 nan 8.240 nan 0.000 0.455 47 D N 0.988 121.303 120.400 -0.141 0.000 2.584 47 D HA 0.121 4.758 4.640 -0.004 0.000 0.254 47 D C 0.129 176.256 176.300 -0.289 0.000 1.085 47 D CA 0.754 54.622 54.000 -0.220 0.000 0.971 47 D CB -0.266 40.366 40.800 -0.280 0.000 1.103 47 D HN 0.470 nan 8.370 nan 0.000 0.453 48 H N -0.313 118.703 119.070 -0.089 0.000 2.787 48 H HA 0.435 4.988 4.556 -0.004 0.000 0.275 48 H C 1.140 176.392 175.328 -0.128 0.000 1.183 48 H CA -0.251 55.753 56.048 -0.072 0.000 1.290 48 H CB 1.334 31.131 29.762 0.059 0.000 1.438 48 H HN 0.107 nan 8.280 nan 0.000 0.487 49 G N 2.764 111.443 108.800 -0.201 0.000 2.603 49 G HA2 -0.017 3.941 3.960 -0.004 0.000 0.214 49 G HA3 -0.017 3.941 3.960 -0.004 0.000 0.214 49 G C -0.089 174.358 174.900 -0.755 0.000 1.140 49 G CA 0.158 44.809 45.100 -0.748 0.000 0.800 49 G HN 0.284 nan 8.290 nan 0.000 0.533 50 F N -0.924 119.084 119.950 0.096 0.000 2.579 50 F HA 0.573 5.098 4.527 -0.003 0.000 0.324 50 F C 0.340 176.279 175.800 0.232 0.000 1.058 50 F CA -1.315 56.749 58.000 0.106 0.000 0.944 50 F CB 1.540 40.560 39.000 0.034 0.000 1.245 50 F HN -0.265 nan 8.300 nan 0.000 0.477 51 V N 1.969 122.086 119.914 0.339 0.000 3.139 51 V HA 0.104 4.222 4.120 -0.004 0.000 0.307 51 V C -0.663 175.677 176.094 0.409 0.000 1.095 51 V CA 0.431 62.891 62.300 0.267 0.000 1.160 51 V CB 0.443 32.286 31.823 0.035 0.000 1.003 51 V HN 0.742 nan 8.190 nan 0.000 0.489 52 Y N 1.493 121.874 120.300 0.135 0.000 2.750 52 Y HA 0.717 5.265 4.550 -0.004 0.000 0.335 52 Y C -0.847 175.148 175.900 0.158 0.000 1.252 52 Y CA -2.019 56.161 58.100 0.132 0.000 1.064 52 Y CB 1.324 39.839 38.460 0.091 0.000 1.321 52 Y HN 0.400 nan 8.280 nan 0.000 0.451 53 R N 1.343 121.955 120.500 0.186 0.000 2.407 53 R HA 0.283 4.621 4.340 -0.004 0.000 0.298 53 R C -0.112 176.242 176.300 0.090 0.000 1.166 53 R CA -0.505 55.650 56.100 0.092 0.000 1.006 53 R CB 1.877 32.247 30.300 0.116 0.000 1.145 53 R HN 0.963 nan 8.270 nan 0.000 0.538 54 E N 0.788 120.991 120.200 0.005 0.000 2.132 54 E HA -0.010 4.338 4.350 -0.004 0.000 0.193 54 E C 0.443 176.900 176.600 -0.239 0.000 0.951 54 E CA 0.709 57.039 56.400 -0.116 0.000 0.843 54 E CB 0.408 29.977 29.700 -0.219 0.000 0.807 54 E HN 0.613 nan 8.360 nan 0.000 0.467 55 H N -1.610 117.510 119.070 0.082 0.000 2.622 55 H HA 0.291 4.845 4.556 -0.004 0.000 0.269 55 H C 0.021 175.292 175.328 -0.095 0.000 0.977 55 H CA 0.366 56.419 56.048 0.009 0.000 1.179 55 H CB 0.702 30.485 29.762 0.035 0.000 1.458 55 H HN 0.011 nan 8.280 nan 0.000 0.531 56 H N -0.251 118.644 119.070 -0.292 0.000 3.060 56 H HA 0.124 4.678 4.556 -0.004 0.000 0.330 56 H C -0.731 174.441 175.328 -0.261 0.000 1.305 56 H CA -0.509 55.272 56.048 -0.445 0.000 1.209 56 H CB 1.418 30.600 29.762 -0.966 0.000 1.913 56 H HN 0.306 nan 8.280 nan 0.000 0.534 57 N N 1.438 119.936 118.700 -0.335 0.000 2.241 57 N HA 0.012 4.750 4.740 -0.004 0.000 0.238 57 N C 0.053 175.444 175.510 -0.198 0.000 1.244 57 N CA -0.158 52.780 53.050 -0.187 0.000 0.880 57 N CB 1.292 39.703 38.487 -0.128 0.000 1.179 57 N HN 0.386 nan 8.380 nan 0.000 0.513 58 S N 1.533 117.093 115.700 -0.235 0.000 2.573 58 S HA 0.195 4.663 4.470 -0.004 0.000 0.277 58 S C -2.486 172.080 174.600 -0.056 0.000 1.346 58 S CA -0.799 57.341 58.200 -0.100 0.000 1.034 58 S CB 0.018 63.223 63.200 0.008 0.000 0.879 58 S HN -0.040 nan 8.310 nan 0.000 0.528 59 P HA 0.160 nan 4.420 nan 0.000 0.259 59 P C 1.110 178.390 177.300 -0.033 0.000 1.163 59 P CA 1.713 64.793 63.100 -0.034 0.000 0.760 59 P CB -0.306 31.391 31.700 -0.005 0.000 0.762 60 G N 1.753 110.507 108.800 -0.076 0.000 2.184 60 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.264 60 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.264 60 G C -0.193 174.639 174.900 -0.113 0.000 0.975 60 G CA -0.105 44.977 45.100 -0.030 0.000 0.642 60 G HN 0.591 nan 8.290 nan 0.000 0.536 61 Y N 0.882 120.962 120.300 -0.367 0.000 2.341 61 Y HA 0.649 5.196 4.550 -0.004 0.000 0.340 61 Y C -0.326 175.169 175.900 -0.674 0.000 0.997 61 Y CA -1.269 56.641 58.100 -0.316 0.000 1.149 61 Y CB 0.605 38.992 38.460 -0.123 0.000 1.171 61 Y HN 0.158 nan 8.280 nan 0.000 0.494 62 Y N 3.688 123.741 120.300 -0.412 0.000 2.477 62 Y HA 0.305 4.852 4.550 -0.004 0.000 0.347 62 Y C -0.061 175.458 175.900 -0.635 0.000 0.981 62 Y CA -1.378 56.525 58.100 -0.329 0.000 1.033 62 Y CB 1.247 39.589 38.460 -0.196 0.000 1.245 62 Y HN 0.546 nan 8.280 nan 0.000 0.455 63 D N 0.551 120.711 120.400 -0.399 0.000 2.377 63 D HA 0.297 4.935 4.640 -0.004 0.000 0.245 63 D C 1.161 177.198 176.300 -0.438 0.000 1.196 63 D CA 1.336 54.996 54.000 -0.567 0.000 0.962 63 D CB 1.117 41.256 40.800 -1.102 0.000 1.127 63 D HN 0.909 nan 8.370 nan 0.000 0.471 64 G N 0.363 109.050 108.800 -0.188 0.000 2.184 64 G HA2 -0.380 3.577 3.960 -0.004 0.000 0.264 64 G HA3 -0.380 3.577 3.960 -0.004 0.000 0.264 64 G C 1.208 176.199 174.900 0.152 0.000 0.975 64 G CA 0.743 45.969 45.100 0.210 0.000 0.642 64 G HN 0.490 nan 8.290 nan 0.000 0.536 65 R N -0.969 119.495 120.500 -0.059 0.000 2.057 65 R HA 0.068 4.405 4.340 -0.004 0.000 0.229 65 R C 0.690 176.893 176.300 -0.162 0.000 1.136 65 R CA 1.059 57.040 56.100 -0.199 0.000 0.952 65 R CB -0.189 29.876 30.300 -0.391 0.000 0.848 65 R HN 0.398 nan 8.270 nan 0.000 0.430 66 Y N 0.155 120.470 120.300 0.025 0.000 2.632 66 Y HA -0.132 4.416 4.550 -0.003 0.000 0.329 66 Y C 0.456 176.524 175.900 0.280 0.000 1.174 66 Y CA -0.148 57.999 58.100 0.077 0.000 1.469 66 Y CB 0.036 38.521 38.460 0.041 0.000 1.242 66 Y HN 0.058 nan 8.280 nan 0.000 0.540 67 W N 0.762 122.112 121.300 0.084 0.000 2.615 67 W HA 0.506 5.165 4.660 -0.003 0.000 0.423 67 W C 0.088 176.517 176.519 -0.151 0.000 1.666 67 W CA -1.175 56.139 57.345 -0.052 0.000 1.717 67 W CB 0.240 29.652 29.460 -0.079 0.000 1.696 67 W HN 0.297 nan 8.180 nan 0.000 0.701 68 T N 0.398 114.814 114.554 -0.230 0.000 2.855 68 T HA 0.527 4.875 4.350 -0.004 0.000 0.281 68 T C -0.442 174.034 174.700 -0.373 0.000 1.007 68 T CA -0.780 61.055 62.100 -0.442 0.000 1.009 68 T CB 0.743 69.222 68.868 -0.648 0.000 0.983 68 T HN 0.354 nan 8.240 nan 0.000 0.455 69 M N 5.178 124.735 119.600 -0.072 0.000 2.188 69 M HA 0.229 4.706 4.480 -0.004 0.000 0.354 69 M C -0.406 176.100 176.300 0.343 0.000 1.342 69 M CA -0.701 54.682 55.300 0.138 0.000 1.117 69 M CB 0.357 33.018 32.600 0.101 0.000 1.670 69 M HN 0.750 nan 8.290 nan 0.000 0.466 70 W N 8.961 130.459 121.300 0.330 0.000 2.437 70 W HA 0.172 4.832 4.660 0.001 0.000 0.312 70 W C -0.087 176.523 176.519 0.151 0.000 1.242 70 W CA -0.080 57.449 57.345 0.307 0.000 1.340 70 W CB 0.335 29.937 29.460 0.236 0.000 1.327 70 W HN 0.852 nan 8.180 nan 0.000 0.476 71 K N 1.962 122.138 120.400 -0.374 0.000 2.020 71 K HA -0.306 4.012 4.320 -0.004 0.000 0.142 71 K C -0.303 176.268 176.600 -0.049 0.000 1.458 71 K CA 1.159 57.288 56.287 -0.264 0.000 0.544 71 K CB -1.332 30.993 32.500 -0.293 0.000 0.566 71 K HN 0.512 nan 8.250 nan 0.000 0.927 72 L N 1.339 122.551 121.223 -0.019 0.000 2.303 72 L HA 0.443 4.781 4.340 -0.004 0.000 0.266 72 L C -2.282 174.544 176.870 -0.074 0.000 1.011 72 L CA -2.409 52.421 54.840 -0.017 0.000 0.818 72 L CB 1.482 43.544 42.059 0.005 0.000 1.326 72 L HN 0.404 nan 8.230 nan 0.000 0.435 73 P HA -0.024 nan 4.420 nan 0.000 0.263 73 P C -0.764 176.148 177.300 -0.647 0.000 1.175 73 P CA 0.532 63.394 63.100 -0.397 0.000 0.761 73 P CB 0.212 31.489 31.700 -0.705 0.000 0.794 74 M N 3.149 122.539 119.600 -0.350 0.000 3.396 74 M HA 0.238 4.716 4.480 -0.004 0.000 0.255 74 M C -0.496 175.722 176.300 -0.137 0.000 1.398 74 M CA -0.223 54.968 55.300 -0.181 0.000 1.554 74 M CB -0.723 31.859 32.600 -0.029 0.000 1.070 74 M HN 0.157 nan 8.290 nan 0.000 0.587 75 F N 0.505 120.502 119.950 0.079 0.000 2.506 75 F HA 0.434 4.959 4.527 -0.005 0.000 0.351 75 F C 1.595 177.427 175.800 0.053 0.000 1.136 75 F CA 0.810 58.849 58.000 0.065 0.000 1.298 75 F CB 0.175 39.199 39.000 0.041 0.000 1.145 75 F HN 0.759 nan 8.300 nan 0.000 0.593 76 G N -0.111 108.829 108.800 0.234 0.000 2.363 76 G HA2 -0.356 3.602 3.960 -0.004 0.000 0.238 76 G HA3 -0.356 3.602 3.960 -0.004 0.000 0.238 76 G C 0.460 175.418 174.900 0.096 0.000 1.062 76 G CA -0.198 44.983 45.100 0.136 0.000 0.629 76 G HN 0.994 nan 8.290 nan 0.000 0.514 77 C N 3.008 122.363 119.300 0.090 0.000 2.596 77 C HA 0.538 4.995 4.460 -0.004 0.000 0.414 77 C C 2.013 177.036 174.990 0.055 0.000 1.396 77 C CA 1.801 60.858 59.018 0.065 0.000 1.698 77 C CB -0.181 27.593 27.740 0.057 0.000 2.572 77 C HN 0.987 nan 8.230 nan 0.000 0.604 78 T N 0.309 114.889 114.554 0.043 0.000 3.058 78 T HA 0.201 4.549 4.350 -0.004 0.000 0.278 78 T C -0.401 174.317 174.700 0.030 0.000 0.974 78 T CA -0.063 62.056 62.100 0.031 0.000 0.893 78 T CB -0.087 68.796 68.868 0.025 0.000 1.138 78 T HN 0.763 nan 8.240 nan 0.000 0.529 79 D N 2.034 122.456 120.400 0.036 0.000 2.391 79 D HA 0.383 5.021 4.640 -0.004 0.000 0.245 79 D C -1.873 174.452 176.300 0.042 0.000 1.069 79 D CA -2.608 51.413 54.000 0.035 0.000 0.831 79 D CB 2.606 43.426 40.800 0.033 0.000 1.204 79 D HN -0.157 nan 8.370 nan 0.000 0.503 80 P HA -0.018 nan 4.420 nan 0.000 0.220 80 P C 1.052 178.382 177.300 0.049 0.000 1.152 80 P CA 0.667 63.799 63.100 0.054 0.000 0.812 80 P CB 0.183 31.916 31.700 0.056 0.000 0.792 81 A N 0.517 123.361 122.820 0.040 0.000 1.972 81 A HA -0.239 4.079 4.320 -0.004 0.000 0.219 81 A C 2.332 179.938 177.584 0.036 0.000 1.169 81 A CA 1.541 53.599 52.037 0.035 0.000 0.635 81 A CB -1.310 17.707 19.000 0.029 0.000 0.810 81 A HN 0.214 nan 8.150 nan 0.000 0.446 82 Q N -0.409 119.415 119.800 0.040 0.000 2.061 82 Q HA -0.146 4.192 4.340 -0.004 0.000 0.204 82 Q C 2.132 178.161 176.000 0.048 0.000 0.984 82 Q CA 1.843 57.673 55.803 0.045 0.000 0.846 82 Q CB -0.482 28.284 28.738 0.048 0.000 0.902 82 Q HN 0.527 nan 8.270 nan 0.000 0.421 83 V N 1.174 121.117 119.914 0.049 0.000 2.358 83 V HA -0.236 3.882 4.120 -0.004 0.000 0.246 83 V C 2.199 178.313 176.094 0.033 0.000 1.047 83 V CA 1.470 63.799 62.300 0.048 0.000 1.035 83 V CB -0.554 31.304 31.823 0.059 0.000 0.658 83 V HN 0.337 nan 8.190 nan 0.000 0.452 84 L N -0.071 121.175 121.223 0.037 0.000 2.093 84 L HA -0.118 4.220 4.340 -0.004 0.000 0.208 84 L C 2.563 179.432 176.870 -0.001 0.000 1.085 84 L CA 1.207 56.062 54.840 0.025 0.000 0.755 84 L CB -0.701 41.379 42.059 0.034 0.000 0.904 84 L HN 0.403 nan 8.230 nan 0.000 0.435 85 N N 0.014 118.720 118.700 0.009 0.000 2.069 85 N HA -0.204 4.534 4.740 -0.004 0.000 0.191 85 N C 1.753 177.255 175.510 -0.014 0.000 1.031 85 N CA 1.338 54.390 53.050 0.003 0.000 0.852 85 N CB 0.021 38.523 38.487 0.025 0.000 1.018 85 N HN 0.292 nan 8.380 nan 0.000 0.423 86 E N 1.047 121.250 120.200 0.005 0.000 2.077 86 E HA -0.140 4.208 4.350 -0.004 0.000 0.193 86 E C 2.065 178.528 176.600 -0.227 0.000 0.989 86 E CA 0.285 56.680 56.400 -0.008 0.000 0.800 86 E CB -0.602 29.162 29.700 0.107 0.000 0.746 86 E HN 0.231 nan 8.360 nan 0.000 0.452 87 L N 2.053 123.169 121.223 -0.178 0.000 2.021 87 L HA -0.228 4.110 4.340 -0.004 0.000 0.215 87 L C 1.974 178.678 176.870 -0.277 0.000 1.074 87 L CA 1.934 56.635 54.840 -0.231 0.000 0.760 87 L CB -0.536 41.470 42.059 -0.089 0.000 0.889 87 L HN -0.019 nan 8.230 nan 0.000 0.433 88 E N -0.206 119.886 120.200 -0.180 0.000 2.085 88 E HA -0.276 4.072 4.350 -0.004 0.000 0.194 88 E C 2.143 178.611 176.600 -0.219 0.000 0.994 88 E CA 1.505 57.800 56.400 -0.175 0.000 0.801 88 E CB -0.296 29.349 29.700 -0.092 0.000 0.743 88 E HN 0.676 nan 8.360 nan 0.000 0.453 89 E N 0.054 120.136 120.200 -0.196 0.000 2.038 89 E HA -0.197 4.151 4.350 -0.004 0.000 0.195 89 E C 2.258 178.591 176.600 -0.445 0.000 1.000 89 E CA 1.349 57.654 56.400 -0.157 0.000 0.803 89 E CB -0.152 29.593 29.700 0.076 0.000 0.750 89 E HN 0.275 nan 8.360 nan 0.000 0.448 90 C N 0.976 119.663 119.300 -1.022 0.000 2.413 90 C HA -0.120 4.337 4.460 -0.004 0.000 0.276 90 C C 2.498 177.080 174.990 -0.679 0.000 1.248 90 C CA 1.123 59.227 59.018 -1.522 0.000 1.742 90 C CB -0.688 25.996 27.740 -1.760 0.000 2.017 90 C HN 0.337 nan 8.230 nan 0.000 0.481 91 K N 0.811 120.871 120.400 -0.566 0.000 2.032 91 K HA -0.188 4.130 4.320 -0.004 0.000 0.209 91 K C 2.139 178.506 176.600 -0.388 0.000 1.048 91 K CA 2.237 58.182 56.287 -0.570 0.000 0.927 91 K CB -0.062 32.087 32.500 -0.584 0.000 0.712 91 K HN 0.662 nan 8.250 nan 0.000 0.441 92 K N 0.843 121.071 120.400 -0.287 0.000 2.097 92 K HA -0.152 4.166 4.320 -0.004 0.000 0.205 92 K C 1.819 178.306 176.600 -0.190 0.000 1.050 92 K CA 1.731 57.904 56.287 -0.190 0.000 0.938 92 K CB -0.351 32.073 32.500 -0.128 0.000 0.718 92 K HN 0.153 nan 8.250 nan 0.000 0.442 93 E N -0.708 119.374 120.200 -0.197 0.000 2.107 93 E HA -0.076 4.272 4.350 -0.004 0.000 0.191 93 E C -0.322 175.952 176.600 -0.543 0.000 0.982 93 E CA 0.692 56.927 56.400 -0.275 0.000 0.809 93 E CB 0.188 29.863 29.700 -0.042 0.000 0.756 93 E HN 0.456 nan 8.360 nan 0.000 0.459 94 Y N -0.360 119.806 120.300 -0.223 0.000 2.662 94 Y HA 0.254 4.801 4.550 -0.004 0.000 0.358 94 Y C -2.010 173.772 175.900 -0.197 0.000 1.041 94 Y CA -1.971 56.014 58.100 -0.192 0.000 1.184 94 Y CB 1.628 39.938 38.460 -0.250 0.000 1.114 94 Y HN 0.122 nan 8.280 nan 0.000 0.650 95 P HA -0.026 nan 4.420 nan 0.000 0.231 95 P C 0.262 177.635 177.300 0.122 0.000 1.168 95 P CA 1.079 64.165 63.100 -0.023 0.000 0.779 95 P CB 0.602 32.278 31.700 -0.041 0.000 0.844 96 N N -0.115 118.634 118.700 0.082 0.000 2.268 96 N HA 0.172 4.910 4.740 -0.004 0.000 0.204 96 N C 0.471 175.977 175.510 -0.007 0.000 1.124 96 N CA 0.040 53.116 53.050 0.044 0.000 0.838 96 N CB 0.564 39.075 38.487 0.040 0.000 0.994 96 N HN 0.125 nan 8.380 nan 0.000 0.489 97 A N 0.484 123.340 122.820 0.060 0.000 2.312 97 A HA 0.631 4.949 4.320 -0.004 0.000 0.328 97 A C -0.520 177.040 177.584 -0.040 0.000 1.158 97 A CA -0.526 51.520 52.037 0.015 0.000 0.821 97 A CB 0.455 19.530 19.000 0.125 0.000 1.170 97 A HN 0.040 nan 8.150 nan 0.000 0.490 98 F N 1.030 120.868 119.950 -0.187 0.000 2.443 98 F HA 0.463 4.987 4.527 -0.004 0.000 0.353 98 F C 0.338 176.173 175.800 0.059 0.000 1.101 98 F CA 0.252 58.181 58.000 -0.119 0.000 1.226 98 F CB 0.708 39.556 39.000 -0.253 0.000 1.140 98 F HN 0.261 nan 8.300 nan 0.000 0.557 99 I N 4.055 124.884 120.570 0.433 0.000 2.436 99 I HA 0.473 4.641 4.170 -0.004 0.000 0.289 99 I C -0.449 175.890 176.117 0.370 0.000 1.010 99 I CA -0.838 60.694 61.300 0.385 0.000 1.098 99 I CB 1.863 39.980 38.000 0.195 0.000 1.266 99 I HN 0.623 nan 8.210 nan 0.000 0.434 100 R N 6.346 127.040 120.500 0.323 0.000 2.854 100 R HA 0.808 5.146 4.340 -0.004 0.000 0.271 100 R C -1.510 174.742 176.300 -0.080 0.000 0.996 100 R CA -0.841 55.303 56.100 0.074 0.000 0.961 100 R CB 2.003 32.266 30.300 -0.063 0.000 1.182 100 R HN 0.482 nan 8.270 nan 0.000 0.479 101 I N 3.696 124.059 120.570 -0.345 0.000 2.362 101 I HA 0.359 4.527 4.170 -0.004 0.000 0.289 101 I C 0.175 175.958 176.117 -0.557 0.000 0.994 101 I CA -1.053 59.978 61.300 -0.449 0.000 1.158 101 I CB 1.523 39.179 38.000 -0.574 0.000 1.315 101 I HN 0.642 nan 8.210 nan 0.000 0.451 102 I N 2.367 122.710 120.570 -0.378 0.000 3.217 102 I HA 0.987 5.155 4.170 -0.004 0.000 0.308 102 I C 0.046 175.924 176.117 -0.398 0.000 1.091 102 I CA -0.812 60.225 61.300 -0.438 0.000 1.013 102 I CB 2.084 39.792 38.000 -0.488 0.000 1.250 102 I HN 0.513 nan 8.210 nan 0.000 0.496 103 G N 1.715 110.245 108.800 -0.451 0.000 2.739 103 G HA2 0.636 4.594 3.960 -0.004 0.000 0.291 103 G HA3 0.636 4.594 3.960 -0.004 0.000 0.291 103 G C -1.548 173.104 174.900 -0.413 0.000 1.478 103 G CA -0.377 44.549 45.100 -0.289 0.000 1.062 103 G HN 0.383 nan 8.290 nan 0.000 0.532 104 F N 1.894 121.821 119.950 -0.038 0.000 2.420 104 F HA 0.287 4.812 4.527 -0.005 0.000 0.352 104 F C 0.598 176.386 175.800 -0.020 0.000 1.108 104 F CA -0.800 57.170 58.000 -0.050 0.000 1.162 104 F CB 1.766 40.794 39.000 0.046 0.000 1.118 104 F HN 0.304 nan 8.300 nan 0.000 0.510 105 D N 1.947 122.359 120.400 0.020 0.000 2.347 105 D HA 0.058 4.696 4.640 -0.004 0.000 0.235 105 D C 0.827 177.235 176.300 0.181 0.000 1.149 105 D CA -0.028 54.066 54.000 0.156 0.000 0.850 105 D CB 1.340 42.158 40.800 0.031 0.000 1.061 105 D HN 0.566 nan 8.370 nan 0.000 0.487 106 S N 3.232 119.052 115.700 0.199 0.000 2.527 106 S HA -0.044 4.424 4.470 -0.004 0.000 0.222 106 S C 1.194 175.846 174.600 0.086 0.000 0.985 106 S CA 0.001 58.274 58.200 0.122 0.000 0.921 106 S CB 0.055 63.315 63.200 0.101 0.000 0.772 106 S HN 0.423 nan 8.310 nan 0.000 0.529 107 N N 2.126 120.889 118.700 0.105 0.000 2.250 107 N HA 0.081 4.819 4.740 -0.004 0.000 0.181 107 N C 1.635 177.182 175.510 0.062 0.000 1.017 107 N CA 0.884 53.979 53.050 0.077 0.000 0.866 107 N CB -0.163 38.376 38.487 0.086 0.000 0.985 107 N HN 0.503 nan 8.380 nan 0.000 0.429 108 R N 0.740 121.282 120.500 0.070 0.000 2.312 108 R HA 0.122 4.460 4.340 -0.004 0.000 0.205 108 R C -0.207 176.118 176.300 0.042 0.000 0.904 108 R CA -0.103 56.027 56.100 0.049 0.000 1.052 108 R CB 0.336 30.664 30.300 0.046 0.000 1.014 108 R HN 0.176 nan 8.270 nan 0.000 0.503 109 E N 0.984 121.218 120.200 0.057 0.000 2.228 109 E HA -0.178 4.170 4.350 -0.004 0.000 0.213 109 E C -1.320 175.324 176.600 0.073 0.000 1.282 109 E CA 0.210 56.649 56.400 0.066 0.000 0.707 109 E CB -0.640 29.082 29.700 0.038 0.000 1.150 109 E HN 0.081 nan 8.360 nan 0.000 0.362 110 V N 0.099 120.048 119.914 0.058 0.000 2.735 110 V HA 0.317 4.435 4.120 -0.004 0.000 0.310 110 V C 0.296 176.358 176.094 -0.053 0.000 1.061 110 V CA -1.082 61.222 62.300 0.006 0.000 0.913 110 V CB 1.879 33.670 31.823 -0.053 0.000 1.005 110 V HN 0.163 nan 8.190 nan 0.000 0.428 111 Q N 0.784 120.518 119.800 -0.110 0.000 2.271 111 Q HA 0.174 4.511 4.340 -0.004 0.000 0.273 111 Q C 0.133 175.913 176.000 -0.366 0.000 1.051 111 Q CA -0.128 55.490 55.803 -0.308 0.000 0.901 111 Q CB 0.883 29.416 28.738 -0.340 0.000 1.174 111 Q HN 0.886 nan 8.270 nan 0.000 0.385 112 C N 3.030 121.980 119.300 -0.583 0.000 3.019 112 C HA 0.292 4.750 4.460 -0.004 0.000 0.295 112 C C 0.337 175.006 174.990 -0.534 0.000 1.256 112 C CA -0.173 58.406 59.018 -0.733 0.000 1.706 112 C CB 0.365 27.121 27.740 -1.640 0.000 2.153 112 C HN 0.660 nan 8.230 nan 0.000 0.618 113 I N 0.371 120.690 120.570 -0.419 0.000 2.646 113 I HA 0.504 4.672 4.170 -0.004 0.000 0.299 113 I C -0.241 175.739 176.117 -0.228 0.000 1.036 113 I CA 0.137 61.343 61.300 -0.158 0.000 1.074 113 I CB 1.590 39.571 38.000 -0.033 0.000 1.258 113 I HN -0.020 nan 8.210 nan 0.000 0.430 114 S N 6.200 121.817 115.700 -0.140 0.000 2.584 114 S HA 0.660 5.127 4.470 -0.004 0.000 0.282 114 S C -1.269 173.289 174.600 -0.071 0.000 1.138 114 S CA -0.551 57.509 58.200 -0.234 0.000 0.987 114 S CB 0.313 63.373 63.200 -0.235 0.000 1.137 114 S HN 0.460 nan 8.310 nan 0.000 0.457 115 F N 2.445 122.372 119.950 -0.037 0.000 2.643 115 F HA 0.789 5.314 4.527 -0.003 0.000 0.314 115 F C -0.856 174.953 175.800 0.014 0.000 1.096 115 F CA -1.492 56.509 58.000 0.002 0.000 0.953 115 F CB 0.594 39.614 39.000 0.032 0.000 1.345 115 F HN 0.361 nan 8.300 nan 0.000 0.468 116 I N 2.289 123.073 120.570 0.357 0.000 2.556 116 I HA 0.469 4.637 4.170 -0.004 0.000 0.284 116 I C 0.605 176.957 176.117 0.392 0.000 1.114 116 I CA 0.172 61.628 61.300 0.260 0.000 1.418 116 I CB 1.343 39.411 38.000 0.113 0.000 1.394 116 I HN 0.850 nan 8.210 nan 0.000 0.552 117 A N 6.733 129.745 122.820 0.320 0.000 2.469 117 A HA 0.276 4.594 4.320 -0.004 0.000 0.245 117 A C -0.285 177.467 177.584 0.280 0.000 1.221 117 A CA 0.023 52.255 52.037 0.325 0.000 0.946 117 A CB -0.024 19.156 19.000 0.299 0.000 1.049 117 A HN 0.677 nan 8.150 nan 0.000 0.529 118 Y N -0.046 120.303 120.300 0.081 0.000 2.337 118 Y HA 0.403 4.952 4.550 -0.002 0.000 0.318 118 Y C -1.625 174.265 175.900 -0.017 0.000 1.258 118 Y CA -0.930 57.180 58.100 0.017 0.000 1.132 118 Y CB 0.804 39.258 38.460 -0.011 0.000 1.307 118 Y HN 0.061 nan 8.280 nan 0.000 0.428 119 K N 7.364 127.347 120.400 -0.696 0.000 2.267 119 K HA 0.587 4.904 4.320 -0.004 0.000 0.246 119 K C -2.790 173.223 176.600 -0.979 0.000 0.954 119 K CA -2.013 53.871 56.287 -0.671 0.000 0.824 119 K CB 2.130 34.422 32.500 -0.346 0.000 1.167 119 K HN 0.308 nan 8.250 nan 0.000 0.431 120 P HA 0.039 nan 4.420 nan 0.000 0.286 120 P C -0.843 176.372 177.300 -0.142 0.000 1.293 120 P CA -0.482 62.406 63.100 -0.353 0.000 0.770 120 P CB 0.311 31.822 31.700 -0.314 0.000 1.206 121 A N -0.807 121.989 122.820 -0.040 0.000 2.409 121 A HA 0.491 4.809 4.320 -0.004 0.000 0.267 121 A C 1.189 178.741 177.584 -0.054 0.000 1.127 121 A CA 0.431 52.446 52.037 -0.036 0.000 0.795 121 A CB -1.395 17.592 19.000 -0.023 0.000 1.061 121 A HN 0.867 nan 8.150 nan 0.000 0.502 122 G N 0.568 109.293 108.800 -0.125 0.000 2.131 122 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.223 122 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.223 122 G C -0.195 174.436 174.900 -0.448 0.000 0.990 122 G CA 0.575 45.512 45.100 -0.273 0.000 0.671 122 G HN 0.781 nan 8.290 nan 0.000 0.521 123 Y N 0.000 120.283 120.300 -0.028 0.000 2.660 123 Y HA 0.000 4.548 4.550 -0.004 0.000 0.201 123 Y CA 0.000 58.139 58.100 0.064 0.000 1.940 123 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758