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 1rco_1_F 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 0.044 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 Q N 2.223 122.061 119.800 0.062 0.000 2.222 2 Q HA 0.746 5.086 4.340 -0.000 0.000 0.252 2 Q C -1.424 174.640 176.000 0.107 0.000 0.926 2 Q CA -0.574 55.277 55.803 0.080 0.000 0.899 2 Q CB 2.207 31.009 28.738 0.106 0.000 1.250 2 Q HN 0.632 nan 8.270 nan 0.000 0.441 3 V N 3.873 123.845 119.914 0.096 0.000 2.407 3 V HA 0.170 4.290 4.120 -0.000 0.000 0.278 3 V C -0.531 175.665 176.094 0.170 0.000 1.037 3 V CA -0.695 61.674 62.300 0.115 0.000 0.900 3 V CB 0.966 32.827 31.823 0.063 0.000 0.983 3 V HN 0.782 nan 8.190 nan 0.000 0.459 4 W N 7.318 128.624 121.300 0.011 0.000 2.308 4 W HA 0.236 4.895 4.660 -0.000 0.000 0.324 4 W C -2.170 174.355 176.519 0.009 0.000 1.387 4 W CA -1.524 55.831 57.345 0.017 0.000 1.250 4 W CB 1.045 30.522 29.460 0.027 0.000 1.257 4 W HN 0.461 nan 8.180 nan 0.000 0.554 5 P HA -0.064 nan 4.420 nan 0.000 0.267 5 P C 0.254 177.373 177.300 -0.302 0.000 1.201 5 P CA 0.349 63.190 63.100 -0.433 0.000 0.775 5 P CB 0.899 32.255 31.700 -0.574 0.000 0.854 6 I N 0.265 120.737 120.570 -0.163 0.000 3.971 6 I HA 0.128 4.298 4.170 -0.000 0.000 0.303 6 I C 0.509 176.572 176.117 -0.089 0.000 1.233 6 I CA 0.531 61.782 61.300 -0.081 0.000 1.346 6 I CB 0.139 38.115 38.000 -0.040 0.000 1.273 6 I HN 0.168 nan 8.210 nan 0.000 0.448 7 L N 0.595 121.755 121.223 -0.105 0.000 2.343 7 L HA 0.325 4.665 4.340 -0.000 0.000 0.275 7 L C 0.056 176.862 176.870 -0.107 0.000 1.056 7 L CA -0.555 54.231 54.840 -0.090 0.000 0.804 7 L CB 0.545 42.559 42.059 -0.075 0.000 1.203 7 L HN 0.208 nan 8.230 nan 0.000 0.440 8 N N 1.952 120.599 118.700 -0.088 0.000 2.714 8 N HA -0.198 4.541 4.740 -0.000 0.000 0.252 8 N C -0.427 175.030 175.510 -0.087 0.000 1.014 8 N CA 0.199 53.203 53.050 -0.077 0.000 0.735 8 N CB -0.579 37.861 38.487 -0.079 0.000 0.924 8 N HN 0.419 nan 8.380 nan 0.000 0.540 9 L N -0.618 120.539 121.223 -0.110 0.000 3.255 9 L HA 0.179 4.519 4.340 -0.000 0.000 0.293 9 L C 0.225 177.018 176.870 -0.129 0.000 1.302 9 L CA -0.231 54.535 54.840 -0.123 0.000 0.977 9 L CB 0.170 42.119 42.059 -0.185 0.000 1.390 9 L HN 0.131 nan 8.230 nan 0.000 0.588 10 K N 1.393 121.689 120.400 -0.173 0.000 2.355 10 K HA 0.219 4.539 4.320 -0.000 0.000 0.270 10 K C 0.104 176.467 176.600 -0.396 0.000 1.003 10 K CA -0.011 56.048 56.287 -0.379 0.000 0.957 10 K CB 1.286 33.413 32.500 -0.621 0.000 0.939 10 K HN 0.027 nan 8.250 nan 0.000 0.482 11 K N 1.530 121.647 120.400 -0.472 0.000 2.346 11 K HA 0.360 4.680 4.320 -0.000 0.000 0.238 11 K C -0.331 175.904 176.600 -0.608 0.000 1.039 11 K CA -0.698 55.338 56.287 -0.418 0.000 0.861 11 K CB 1.031 33.452 32.500 -0.131 0.000 1.278 11 K HN 0.444 nan 8.250 nan 0.000 0.460 12 Y N 0.828 121.219 120.300 0.152 0.000 2.577 12 Y HA 0.174 4.724 4.550 -0.000 0.000 0.307 12 Y C 0.123 176.079 175.900 0.094 0.000 0.940 12 Y CA -0.522 57.659 58.100 0.135 0.000 1.132 12 Y CB 0.394 38.939 38.460 0.141 0.000 1.184 12 Y HN 0.539 nan 8.280 nan 0.000 0.611 13 E N -1.117 119.186 120.200 0.171 0.000 3.582 13 E HA -0.195 4.155 4.350 -0.000 0.000 0.231 13 E C -0.238 176.463 176.600 0.169 0.000 1.450 13 E CA 1.066 57.542 56.400 0.127 0.000 2.201 13 E CB -0.926 28.800 29.700 0.043 0.000 2.094 13 E HN 0.354 nan 8.360 nan 0.000 0.494 14 T N 2.034 116.661 114.554 0.122 0.000 2.765 14 T HA 0.171 4.521 4.350 -0.000 0.000 0.275 14 T C 1.510 176.304 174.700 0.157 0.000 1.007 14 T CA 1.369 63.544 62.100 0.125 0.000 1.175 14 T CB -0.344 68.583 68.868 0.098 0.000 0.993 14 T HN 0.450 nan 8.240 nan 0.000 0.510 15 L N 1.208 122.510 121.223 0.131 0.000 4.800 15 L HA -0.262 4.078 4.340 -0.000 0.000 0.400 15 L C 1.925 178.894 176.870 0.166 0.000 0.857 15 L CA 1.046 55.952 54.840 0.109 0.000 1.908 15 L CB -2.342 39.735 42.059 0.031 0.000 1.598 15 L HN 0.781 nan 8.230 nan 0.000 0.593 16 S N -1.689 114.151 115.700 0.233 0.000 2.607 16 S HA 0.035 4.505 4.470 -0.000 0.000 0.224 16 S C 1.128 175.796 174.600 0.113 0.000 0.969 16 S CA 0.622 58.952 58.200 0.217 0.000 0.927 16 S CB -0.256 63.130 63.200 0.309 0.000 0.772 16 S HN 0.559 nan 8.310 nan 0.000 0.533 17 Y N 1.242 121.612 120.300 0.116 0.000 2.457 17 Y HA 0.484 5.034 4.550 -0.000 0.000 0.263 17 Y C 0.826 176.784 175.900 0.096 0.000 1.164 17 Y CA -0.481 57.687 58.100 0.113 0.000 1.274 17 Y CB 0.099 38.598 38.460 0.066 0.000 1.097 17 Y HN 0.229 nan 8.280 nan 0.000 0.523 18 L N 0.386 121.712 121.223 0.171 0.000 2.416 18 L HA 0.375 4.715 4.340 -0.000 0.000 0.262 18 L C -1.948 174.972 176.870 0.083 0.000 1.093 18 L CA -2.209 52.697 54.840 0.109 0.000 0.801 18 L CB 0.392 42.493 42.059 0.071 0.000 1.191 18 L HN -0.133 nan 8.230 nan 0.000 0.459 19 P HA 0.134 nan 4.420 nan 0.000 0.270 19 P C -2.465 174.862 177.300 0.044 0.000 1.223 19 P CA -0.769 62.361 63.100 0.051 0.000 0.785 19 P CB -0.277 31.446 31.700 0.039 0.000 0.923 20 P HA -0.006 nan 4.420 nan 0.000 0.264 20 P C -0.454 176.865 177.300 0.031 0.000 1.179 20 P CA 0.480 63.604 63.100 0.040 0.000 0.763 20 P CB 0.232 31.952 31.700 0.034 0.000 0.806 21 L N 2.319 123.562 121.223 0.033 0.000 2.367 21 L HA 0.177 4.517 4.340 -0.000 0.000 0.275 21 L C 1.469 178.355 176.870 0.027 0.000 1.129 21 L CA -0.271 54.581 54.840 0.020 0.000 0.839 21 L CB 0.289 42.357 42.059 0.015 0.000 1.133 21 L HN 0.485 nan 8.230 nan 0.000 0.453 22 T N -1.472 113.093 114.554 0.017 0.000 2.788 22 T HA 0.095 4.445 4.350 -0.000 0.000 0.280 22 T C 1.180 175.896 174.700 0.027 0.000 0.984 22 T CA -0.430 61.683 62.100 0.021 0.000 0.972 22 T CB 0.985 69.861 68.868 0.014 0.000 1.039 22 T HN 0.639 nan 8.240 nan 0.000 0.530 23 T N 0.297 114.869 114.554 0.030 0.000 2.962 23 T HA -0.056 4.294 4.350 -0.000 0.000 0.270 23 T C 1.370 176.088 174.700 0.030 0.000 1.088 23 T CA 0.939 63.061 62.100 0.036 0.000 1.127 23 T CB -0.309 68.579 68.868 0.033 0.000 0.883 23 T HN 0.618 nan 8.240 nan 0.000 0.493 24 D N 1.784 122.196 120.400 0.020 0.000 2.123 24 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 24 D C 2.425 178.730 176.300 0.009 0.000 0.976 24 D CA 0.908 54.917 54.000 0.015 0.000 0.831 24 D CB -0.095 40.710 40.800 0.009 0.000 0.974 24 D HN 0.533 nan 8.370 nan 0.000 0.469 25 Q N 0.425 120.225 119.800 -0.001 0.000 2.084 25 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 25 Q C 2.395 178.376 176.000 -0.032 0.000 0.978 25 Q CA 0.745 56.534 55.803 -0.024 0.000 0.844 25 Q CB -0.304 28.415 28.738 -0.032 0.000 0.898 25 Q HN 0.185 nan 8.270 nan 0.000 0.426 26 L N 1.276 122.500 121.223 0.002 0.000 1.989 26 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 26 L C 2.389 179.300 176.870 0.068 0.000 1.071 26 L CA 2.208 57.074 54.840 0.042 0.000 0.749 26 L CB -0.875 41.247 42.059 0.107 0.000 0.890 26 L HN 0.189 nan 8.230 nan 0.000 0.431 27 A N -0.596 122.261 122.820 0.062 0.000 1.948 27 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 27 A C 2.402 180.023 177.584 0.061 0.000 1.177 27 A CA 2.023 54.100 52.037 0.067 0.000 0.636 27 A CB -0.642 18.387 19.000 0.048 0.000 0.815 27 A HN 0.550 nan 8.150 nan 0.000 0.449 28 R N -1.057 119.462 120.500 0.032 0.000 2.092 28 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 28 R C 2.264 178.595 176.300 0.051 0.000 1.119 28 R CA 1.266 57.383 56.100 0.028 0.000 0.970 28 R CB -0.217 30.080 30.300 -0.004 0.000 0.864 28 R HN 0.544 nan 8.270 nan 0.000 0.440 29 Q N 0.178 119.986 119.800 0.013 0.000 2.119 29 Q HA -0.067 4.273 4.340 -0.000 0.000 0.201 29 Q C 2.264 178.407 176.000 0.239 0.000 0.972 29 Q CA 1.102 56.929 55.803 0.040 0.000 0.847 29 Q CB -0.185 28.362 28.738 -0.317 0.000 0.903 29 Q HN 0.203 nan 8.270 nan 0.000 0.433 30 V N 1.666 121.716 119.914 0.227 0.000 2.515 30 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 30 V C 1.794 177.977 176.094 0.150 0.000 1.058 30 V CA 1.697 64.132 62.300 0.224 0.000 1.064 30 V CB -0.444 31.487 31.823 0.181 0.000 0.675 30 V HN 0.217 nan 8.190 nan 0.000 0.461 31 D N -0.789 119.685 120.400 0.123 0.000 2.117 31 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 31 D C 1.959 178.307 176.300 0.080 0.000 0.982 31 D CA 1.416 55.465 54.000 0.081 0.000 0.828 31 D CB -0.168 40.674 40.800 0.069 0.000 0.967 31 D HN 0.569 nan 8.370 nan 0.000 0.464 32 Y N 1.563 121.864 120.300 0.002 0.000 2.181 32 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 32 Y C 2.047 177.910 175.900 -0.062 0.000 1.146 32 Y CA 0.993 59.075 58.100 -0.030 0.000 1.164 32 Y CB -0.465 38.001 38.460 0.010 0.000 0.982 32 Y HN -0.065 nan 8.280 nan 0.000 0.515 33 L N 0.484 121.702 121.223 -0.009 0.000 1.989 33 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 33 L C 2.144 178.917 176.870 -0.162 0.000 1.071 33 L CA 1.937 56.774 54.840 -0.004 0.000 0.749 33 L CB -1.358 40.841 42.059 0.234 0.000 0.890 33 L HN 0.388 nan 8.230 nan 0.000 0.431 34 L N -0.148 121.032 121.223 -0.071 0.000 2.083 34 L HA -0.196 4.143 4.340 -0.000 0.000 0.209 34 L C 2.278 179.040 176.870 -0.181 0.000 1.083 34 L CA 1.124 55.914 54.840 -0.083 0.000 0.752 34 L CB -0.815 41.234 42.059 -0.016 0.000 0.899 34 L HN 0.363 nan 8.230 nan 0.000 0.433 35 N N 0.171 118.744 118.700 -0.213 0.000 2.289 35 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 35 N C 1.304 176.586 175.510 -0.380 0.000 1.016 35 N CA 0.996 53.910 53.050 -0.228 0.000 0.872 35 N CB -0.380 38.006 38.487 -0.169 0.000 0.973 35 N HN 0.408 nan 8.380 nan 0.000 0.433 36 N N 0.926 119.211 118.700 -0.691 0.000 2.398 36 N HA 0.041 4.781 4.740 -0.000 0.000 0.188 36 N C -0.321 174.684 175.510 -0.841 0.000 1.122 36 N CA 0.155 52.599 53.050 -1.009 0.000 0.866 36 N CB 0.403 37.631 38.487 -2.098 0.000 0.970 36 N HN 0.195 nan 8.380 nan 0.000 0.462 37 K N -0.326 119.787 120.400 -0.478 0.000 3.251 37 K HA -0.125 4.195 4.320 -0.000 0.000 0.282 37 K C -0.954 175.637 176.600 -0.014 0.000 1.201 37 K CA 0.505 56.677 56.287 -0.193 0.000 0.827 37 K CB -1.222 31.212 32.500 -0.111 0.000 1.286 37 K HN 0.214 nan 8.250 nan 0.000 0.503 38 W N 0.521 121.816 121.300 -0.007 0.000 2.375 38 W HA 0.402 5.062 4.660 -0.000 0.000 0.336 38 W C 0.674 177.223 176.519 0.049 0.000 1.160 38 W CA -0.996 56.365 57.345 0.027 0.000 1.266 38 W CB 0.547 29.997 29.460 -0.016 0.000 1.195 38 W HN -0.250 nan 8.180 nan 0.000 0.599 39 V N 5.290 125.407 119.914 0.339 0.000 2.406 39 V HA 0.197 4.316 4.120 -0.000 0.000 0.272 39 V C -1.581 174.603 176.094 0.150 0.000 1.043 39 V CA -1.662 60.765 62.300 0.211 0.000 0.915 39 V CB 0.808 32.753 31.823 0.204 0.000 0.988 39 V HN 0.228 nan 8.190 nan 0.000 0.466 40 P HA 0.456 nan 4.420 nan 0.000 0.278 40 P C -0.768 176.536 177.300 0.007 0.000 1.258 40 P CA -0.440 62.675 63.100 0.025 0.000 0.811 40 P CB 1.788 33.516 31.700 0.045 0.000 1.063 41 C N 1.307 120.592 119.300 -0.025 0.000 3.302 41 C HA 0.615 5.075 4.460 -0.000 0.000 0.347 41 C C -1.764 173.242 174.990 0.026 0.000 1.218 41 C CA -0.370 58.672 59.018 0.040 0.000 1.234 41 C CB 0.465 28.274 27.740 0.115 0.000 1.551 41 C HN 0.434 nan 8.230 nan 0.000 0.501 42 L N 3.422 124.727 121.223 0.136 0.000 2.342 42 L HA 0.749 5.089 4.340 -0.000 0.000 0.271 42 L C -0.136 176.885 176.870 0.251 0.000 1.008 42 L CA 0.194 55.120 54.840 0.145 0.000 0.818 42 L CB 1.835 43.988 42.059 0.157 0.000 1.296 42 L HN 0.710 nan 8.230 nan 0.000 0.427 43 E N 1.850 122.199 120.200 0.248 0.000 2.340 43 E HA 0.621 4.971 4.350 -0.000 0.000 0.273 43 E C -1.639 175.230 176.600 0.448 0.000 0.891 43 E CA -0.638 55.953 56.400 0.319 0.000 0.757 43 E CB 2.797 32.655 29.700 0.264 0.000 1.231 43 E HN 0.352 nan 8.360 nan 0.000 0.439 44 F N -0.340 119.724 119.950 0.190 0.000 2.613 44 F HA 0.817 5.343 4.527 -0.000 0.000 0.314 44 F C -0.960 174.652 175.800 -0.312 0.000 1.075 44 F CA -1.029 56.943 58.000 -0.046 0.000 0.945 44 F CB 1.842 40.732 39.000 -0.184 0.000 1.310 44 F HN 0.296 nan 8.300 nan 0.000 0.467 45 E N 0.049 119.950 120.200 -0.499 0.000 2.321 45 E HA 0.381 4.731 4.350 -0.000 0.000 0.281 45 E C -0.562 175.848 176.600 -0.317 0.000 0.910 45 E CA -0.050 55.924 56.400 -0.710 0.000 0.770 45 E CB 1.931 30.601 29.700 -1.716 0.000 1.225 45 E HN 0.811 nan 8.360 nan 0.000 0.417 46 T N 0.281 114.745 114.554 -0.149 0.000 3.038 46 T HA 0.172 4.522 4.350 -0.000 0.000 0.244 46 T C 0.767 175.423 174.700 -0.074 0.000 1.016 46 T CA 0.665 62.739 62.100 -0.044 0.000 1.098 46 T CB -0.100 68.805 68.868 0.062 0.000 0.954 46 T HN 0.278 nan 8.240 nan 0.000 0.469 47 D N 1.174 121.499 120.400 -0.124 0.000 2.146 47 D HA 0.090 4.730 4.640 -0.000 0.000 0.209 47 D C 0.156 176.221 176.300 -0.393 0.000 0.973 47 D CA 0.978 54.835 54.000 -0.237 0.000 0.860 47 D CB 0.017 40.671 40.800 -0.244 0.000 1.015 47 D HN 0.552 nan 8.370 nan 0.000 0.465 48 H N -1.054 117.969 119.070 -0.078 0.000 2.632 48 H HA 0.430 4.986 4.556 -0.000 0.000 0.258 48 H C 1.063 176.293 175.328 -0.164 0.000 1.278 48 H CA -0.359 55.648 56.048 -0.068 0.000 1.352 48 H CB 1.402 31.203 29.762 0.066 0.000 1.418 48 H HN 0.081 nan 8.280 nan 0.000 0.513 49 G N 1.998 110.600 108.800 -0.331 0.000 2.509 49 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.218 49 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.218 49 G C -0.078 174.177 174.900 -1.075 0.000 1.124 49 G CA 0.541 45.035 45.100 -1.010 0.000 0.776 49 G HN 0.274 nan 8.290 nan 0.000 0.547 50 F N -1.946 118.074 119.950 0.115 0.000 2.603 50 F HA 0.524 5.051 4.527 0.000 0.000 0.317 50 F C 0.159 176.122 175.800 0.271 0.000 1.066 50 F CA -1.402 56.678 58.000 0.134 0.000 0.941 50 F CB 1.485 40.515 39.000 0.049 0.000 1.291 50 F HN -0.256 nan 8.300 nan 0.000 0.472 51 V N 2.482 122.607 119.914 0.352 0.000 2.901 51 V HA 0.115 4.234 4.120 -0.000 0.000 0.307 51 V C -0.737 175.577 176.094 0.368 0.000 1.084 51 V CA 0.551 62.995 62.300 0.240 0.000 1.184 51 V CB 0.301 32.141 31.823 0.028 0.000 0.941 51 V HN 0.723 nan 8.190 nan 0.000 0.493 52 Y N 3.021 123.400 120.300 0.131 0.000 2.764 52 Y HA 0.738 5.288 4.550 -0.000 0.000 0.331 52 Y C -0.718 175.270 175.900 0.145 0.000 1.280 52 Y CA -1.922 56.254 58.100 0.126 0.000 1.065 52 Y CB 1.387 39.898 38.460 0.084 0.000 1.319 52 Y HN 0.352 nan 8.280 nan 0.000 0.453 53 R N 1.184 121.773 120.500 0.147 0.000 2.472 53 R HA 0.255 4.595 4.340 -0.000 0.000 0.294 53 R C -0.170 176.185 176.300 0.091 0.000 1.243 53 R CA -0.371 55.772 56.100 0.070 0.000 1.023 53 R CB 1.623 31.976 30.300 0.087 0.000 1.157 53 R HN 0.999 nan 8.270 nan 0.000 0.530 54 E N 0.800 121.023 120.200 0.037 0.000 2.332 54 E HA 0.012 4.362 4.350 -0.000 0.000 0.202 54 E C 0.354 176.821 176.600 -0.222 0.000 0.877 54 E CA 0.433 56.790 56.400 -0.072 0.000 0.979 54 E CB 0.446 30.081 29.700 -0.109 0.000 0.969 54 E HN 0.642 nan 8.360 nan 0.000 0.495 55 H N -1.156 117.977 119.070 0.105 0.000 2.575 55 H HA 0.336 4.892 4.556 -0.000 0.000 0.267 55 H C -0.030 175.247 175.328 -0.085 0.000 0.966 55 H CA 0.467 56.533 56.048 0.030 0.000 1.165 55 H CB 0.599 30.396 29.762 0.059 0.000 1.433 55 H HN 0.020 nan 8.280 nan 0.000 0.544 56 H N -0.702 118.222 119.070 -0.242 0.000 3.024 56 H HA 0.178 4.734 4.556 -0.000 0.000 0.324 56 H C -0.701 174.503 175.328 -0.207 0.000 1.347 56 H CA -0.532 55.265 56.048 -0.418 0.000 1.182 56 H CB 1.364 30.509 29.762 -1.029 0.000 1.889 56 H HN 0.156 nan 8.280 nan 0.000 0.528 57 N N 1.054 119.465 118.700 -0.482 0.000 2.240 57 N HA 0.027 4.766 4.740 -0.000 0.000 0.240 57 N C -0.264 175.106 175.510 -0.232 0.000 1.277 57 N CA 0.035 52.932 53.050 -0.255 0.000 0.873 57 N CB 1.255 39.617 38.487 -0.208 0.000 1.222 57 N HN 0.429 nan 8.380 nan 0.000 0.507 58 S N 1.454 117.021 115.700 -0.222 0.000 2.600 58 S HA 0.366 4.835 4.470 -0.000 0.000 0.265 58 S C -2.497 172.086 174.600 -0.029 0.000 1.325 58 S CA -0.982 57.178 58.200 -0.067 0.000 1.002 58 S CB 0.494 63.755 63.200 0.100 0.000 0.921 58 S HN -0.003 nan 8.310 nan 0.000 0.554 59 P HA 0.195 nan 4.420 nan 0.000 0.262 59 P C 1.058 178.348 177.300 -0.016 0.000 1.182 59 P CA 1.240 64.324 63.100 -0.026 0.000 0.761 59 P CB -0.050 31.650 31.700 0.001 0.000 0.795 60 G N 1.716 110.478 108.800 -0.063 0.000 2.179 60 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 60 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 60 G C -0.274 174.565 174.900 -0.101 0.000 0.977 60 G CA 0.001 45.099 45.100 -0.004 0.000 0.641 60 G HN 0.601 nan 8.290 nan 0.000 0.533 61 Y N 0.715 120.796 120.300 -0.365 0.000 2.328 61 Y HA 0.683 5.233 4.550 -0.000 0.000 0.337 61 Y C -0.381 175.153 175.900 -0.609 0.000 1.008 61 Y CA -1.324 56.599 58.100 -0.294 0.000 1.129 61 Y CB 0.800 39.203 38.460 -0.095 0.000 1.185 61 Y HN 0.162 nan 8.280 nan 0.000 0.476 62 Y N 3.091 123.060 120.300 -0.552 0.000 2.544 62 Y HA 0.313 4.863 4.550 -0.000 0.000 0.342 62 Y C -0.629 174.926 175.900 -0.576 0.000 1.062 62 Y CA -1.371 56.520 58.100 -0.348 0.000 1.023 62 Y CB 1.583 39.904 38.460 -0.232 0.000 1.308 62 Y HN 0.508 nan 8.280 nan 0.000 0.457 63 D N 0.242 120.431 120.400 -0.352 0.000 2.277 63 D HA 0.470 5.110 4.640 -0.000 0.000 0.250 63 D C 0.829 176.814 176.300 -0.525 0.000 1.032 63 D CA 0.827 54.506 54.000 -0.534 0.000 0.947 63 D CB 1.842 42.105 40.800 -0.894 0.000 1.159 63 D HN 0.879 nan 8.370 nan 0.000 0.460 64 G N 1.034 109.708 108.800 -0.212 0.000 2.157 64 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.239 64 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.239 64 G C 1.085 176.054 174.900 0.114 0.000 0.982 64 G CA 0.171 45.352 45.100 0.135 0.000 0.650 64 G HN 0.497 nan 8.290 nan 0.000 0.527 65 R N -1.284 119.168 120.500 -0.081 0.000 2.100 65 R HA 0.166 4.506 4.340 -0.000 0.000 0.220 65 R C 0.376 176.549 176.300 -0.210 0.000 1.091 65 R CA 0.588 56.549 56.100 -0.231 0.000 0.986 65 R CB 0.061 30.130 30.300 -0.386 0.000 0.888 65 R HN 0.374 nan 8.270 nan 0.000 0.444 66 Y N -0.175 120.141 120.300 0.027 0.000 2.359 66 Y HA 0.039 4.589 4.550 -0.000 0.000 0.334 66 Y C 0.215 176.276 175.900 0.269 0.000 1.058 66 Y CA -0.749 57.391 58.100 0.068 0.000 1.244 66 Y CB 0.379 38.863 38.460 0.039 0.000 1.187 66 Y HN -0.047 nan 8.280 nan 0.000 0.510 67 W N 0.702 122.055 121.300 0.088 0.000 2.767 67 W HA 0.488 5.148 4.660 -0.000 0.000 0.375 67 W C 0.048 176.484 176.519 -0.138 0.000 1.461 67 W CA -1.301 56.013 57.345 -0.050 0.000 1.415 67 W CB 0.530 29.942 29.460 -0.080 0.000 1.581 67 W HN 0.292 nan 8.180 nan 0.000 0.672 68 T N 0.843 115.284 114.554 -0.189 0.000 2.867 68 T HA 0.497 4.847 4.350 -0.000 0.000 0.282 68 T C -0.235 174.282 174.700 -0.306 0.000 1.000 68 T CA -0.708 61.173 62.100 -0.366 0.000 1.042 68 T CB 0.537 69.072 68.868 -0.555 0.000 0.973 68 T HN 0.373 nan 8.240 nan 0.000 0.465 69 M N 5.473 125.033 119.600 -0.067 0.000 2.219 69 M HA 0.243 4.723 4.480 -0.000 0.000 0.353 69 M C -0.474 175.986 176.300 0.267 0.000 1.304 69 M CA -0.659 54.705 55.300 0.107 0.000 1.115 69 M CB 0.412 33.061 32.600 0.082 0.000 1.664 69 M HN 0.780 nan 8.290 nan 0.000 0.459 70 W N 8.708 130.143 121.300 0.226 0.000 2.357 70 W HA 0.213 4.873 4.660 -0.000 0.000 0.317 70 W C -0.168 176.438 176.519 0.145 0.000 1.101 70 W CA -0.224 57.282 57.345 0.268 0.000 1.380 70 W CB 0.482 30.081 29.460 0.233 0.000 1.266 70 W HN 0.910 nan 8.180 nan 0.000 0.419 71 K N 1.840 121.974 120.400 -0.443 0.000 2.409 71 K HA -0.301 4.019 4.320 -0.000 0.000 0.157 71 K C -0.438 176.106 176.600 -0.094 0.000 0.912 71 K CA 1.506 57.587 56.287 -0.342 0.000 0.367 71 K CB -1.398 30.849 32.500 -0.422 0.000 0.739 71 K HN 0.531 nan 8.250 nan 0.000 0.746 72 L N 0.489 121.695 121.223 -0.030 0.000 2.479 72 L HA 0.452 4.792 4.340 -0.000 0.000 0.255 72 L C -2.578 174.277 176.870 -0.026 0.000 1.026 72 L CA -2.134 52.713 54.840 0.010 0.000 0.842 72 L CB 2.174 44.258 42.059 0.042 0.000 1.444 72 L HN 0.278 nan 8.230 nan 0.000 0.409 73 P HA 0.154 nan 4.420 nan 0.000 0.268 73 P C -0.662 176.355 177.300 -0.471 0.000 1.205 73 P CA 0.131 63.039 63.100 -0.319 0.000 0.771 73 P CB 0.345 31.650 31.700 -0.658 0.000 0.858 74 M N 2.704 122.148 119.600 -0.259 0.000 3.586 74 M HA 0.213 4.693 4.480 -0.000 0.000 0.225 74 M C -0.450 175.794 176.300 -0.094 0.000 1.428 74 M CA -0.220 55.012 55.300 -0.114 0.000 1.613 74 M CB -0.894 31.706 32.600 0.000 0.000 1.063 74 M HN 0.174 nan 8.290 nan 0.000 0.593 75 F N 0.953 120.953 119.950 0.084 0.000 2.602 75 F HA 0.223 4.750 4.527 -0.000 0.000 0.367 75 F C 1.695 177.529 175.800 0.057 0.000 1.126 75 F CA 1.316 59.357 58.000 0.069 0.000 1.321 75 F CB -0.076 38.950 39.000 0.044 0.000 1.094 75 F HN 0.782 nan 8.300 nan 0.000 0.594 76 G N 0.630 109.576 108.800 0.244 0.000 2.189 76 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.267 76 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.267 76 G C 0.438 175.399 174.900 0.101 0.000 0.975 76 G CA -0.061 45.126 45.100 0.145 0.000 0.644 76 G HN 1.001 nan 8.290 nan 0.000 0.537 77 C N 1.504 120.860 119.300 0.094 0.000 2.657 77 C HA 0.591 5.051 4.460 -0.000 0.000 0.420 77 C C 1.958 176.982 174.990 0.056 0.000 1.323 77 C CA 1.622 60.681 59.018 0.068 0.000 1.894 77 C CB 0.337 28.113 27.740 0.061 0.000 2.681 77 C HN 0.982 nan 8.230 nan 0.000 0.613 78 T N -0.424 114.156 114.554 0.044 0.000 3.131 78 T HA 0.185 4.535 4.350 -0.000 0.000 0.283 78 T C -0.515 174.202 174.700 0.028 0.000 0.906 78 T CA -0.012 62.106 62.100 0.031 0.000 0.882 78 T CB -0.181 68.702 68.868 0.026 0.000 1.208 78 T HN 0.711 nan 8.240 nan 0.000 0.561 79 D N 3.031 123.452 120.400 0.035 0.000 2.414 79 D HA 0.374 5.014 4.640 -0.000 0.000 0.232 79 D C -1.583 174.741 176.300 0.040 0.000 1.070 79 D CA -2.616 51.404 54.000 0.033 0.000 0.839 79 D CB 2.175 42.994 40.800 0.032 0.000 1.079 79 D HN -0.108 nan 8.370 nan 0.000 0.521 80 P HA -0.169 nan 4.420 nan 0.000 0.222 80 P C 0.950 178.280 177.300 0.050 0.000 1.142 80 P CA 0.706 63.837 63.100 0.052 0.000 0.788 80 P CB 0.259 31.991 31.700 0.053 0.000 0.767 81 A N 0.200 123.045 122.820 0.041 0.000 1.930 81 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 81 A C 2.487 180.095 177.584 0.040 0.000 1.175 81 A CA 1.308 53.368 52.037 0.037 0.000 0.627 81 A CB -1.324 17.695 19.000 0.031 0.000 0.815 81 A HN 0.168 nan 8.150 nan 0.000 0.443 82 Q N -0.029 119.797 119.800 0.044 0.000 2.096 82 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 82 Q C 1.995 178.030 176.000 0.059 0.000 0.982 82 Q CA 2.129 57.963 55.803 0.051 0.000 0.850 82 Q CB -0.202 28.568 28.738 0.053 0.000 0.901 82 Q HN 0.453 nan 8.270 nan 0.000 0.422 83 V N 1.028 120.977 119.914 0.058 0.000 2.270 83 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 83 V C 2.363 178.484 176.094 0.045 0.000 1.043 83 V CA 1.536 63.871 62.300 0.060 0.000 1.014 83 V CB -0.544 31.318 31.823 0.066 0.000 0.645 83 V HN 0.371 nan 8.190 nan 0.000 0.447 84 L N 0.277 121.526 121.223 0.043 0.000 2.265 84 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 84 L C 2.444 179.317 176.870 0.006 0.000 1.117 84 L CA 1.232 56.089 54.840 0.029 0.000 0.782 84 L CB -0.718 41.364 42.059 0.038 0.000 0.914 84 L HN 0.425 nan 8.230 nan 0.000 0.441 85 N N -0.086 118.626 118.700 0.019 0.000 2.106 85 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 85 N C 1.744 177.259 175.510 0.008 0.000 1.029 85 N CA 1.091 54.150 53.050 0.016 0.000 0.848 85 N CB 0.165 38.673 38.487 0.037 0.000 1.007 85 N HN 0.294 nan 8.380 nan 0.000 0.423 86 E N 1.247 121.470 120.200 0.038 0.000 2.110 86 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 86 E C 2.027 178.535 176.600 -0.154 0.000 0.988 86 E CA 0.373 56.805 56.400 0.054 0.000 0.804 86 E CB -0.480 29.323 29.700 0.171 0.000 0.745 86 E HN 0.262 nan 8.360 nan 0.000 0.458 87 L N 1.822 122.964 121.223 -0.134 0.000 2.013 87 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 87 L C 2.019 178.730 176.870 -0.266 0.000 1.073 87 L CA 1.857 56.572 54.840 -0.207 0.000 0.753 87 L CB -0.377 41.624 42.059 -0.097 0.000 0.890 87 L HN -0.049 nan 8.230 nan 0.000 0.432 88 E N -0.297 119.798 120.200 -0.175 0.000 2.077 88 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 88 E C 2.138 178.607 176.600 -0.218 0.000 0.989 88 E CA 1.354 57.647 56.400 -0.178 0.000 0.800 88 E CB -0.172 29.470 29.700 -0.096 0.000 0.746 88 E HN 0.670 nan 8.360 nan 0.000 0.452 89 E N 0.011 120.105 120.200 -0.178 0.000 2.077 89 E HA -0.174 4.175 4.350 -0.000 0.000 0.193 89 E C 2.212 178.595 176.600 -0.362 0.000 0.989 89 E CA 1.117 57.436 56.400 -0.135 0.000 0.800 89 E CB -0.075 29.665 29.700 0.067 0.000 0.746 89 E HN 0.217 nan 8.360 nan 0.000 0.452 90 C N 0.825 119.653 119.300 -0.786 0.000 2.453 90 C HA -0.064 4.396 4.460 -0.000 0.000 0.277 90 C C 2.495 177.076 174.990 -0.681 0.000 1.262 90 C CA 1.066 59.310 59.018 -1.290 0.000 1.718 90 C CB -0.689 26.092 27.740 -1.599 0.000 2.031 90 C HN 0.369 nan 8.230 nan 0.000 0.480 91 K N 0.856 120.902 120.400 -0.589 0.000 2.074 91 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 91 K C 2.161 178.493 176.600 -0.446 0.000 1.048 91 K CA 2.156 58.061 56.287 -0.637 0.000 0.926 91 K CB -0.180 31.899 32.500 -0.701 0.000 0.713 91 K HN 0.732 nan 8.250 nan 0.000 0.444 92 K N 0.499 120.699 120.400 -0.333 0.000 2.217 92 K HA -0.154 4.166 4.320 -0.000 0.000 0.202 92 K C 1.856 178.315 176.600 -0.234 0.000 1.051 92 K CA 1.617 57.764 56.287 -0.233 0.000 0.952 92 K CB 0.110 32.512 32.500 -0.163 0.000 0.736 92 K HN 0.095 nan 8.250 nan 0.000 0.453 93 E N -0.081 119.952 120.200 -0.278 0.000 2.170 93 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 93 E C -0.308 175.915 176.600 -0.629 0.000 0.981 93 E CA 0.487 56.668 56.400 -0.366 0.000 0.830 93 E CB 0.277 29.841 29.700 -0.226 0.000 0.775 93 E HN 0.422 nan 8.360 nan 0.000 0.470 94 Y N 0.140 120.256 120.300 -0.305 0.000 2.495 94 Y HA 0.278 4.828 4.550 -0.000 0.000 0.362 94 Y C -1.988 173.784 175.900 -0.215 0.000 0.956 94 Y CA -2.033 55.910 58.100 -0.262 0.000 1.127 94 Y CB 1.434 39.656 38.460 -0.397 0.000 1.173 94 Y HN 0.128 nan 8.280 nan 0.000 0.639 95 P HA -0.163 nan 4.420 nan 0.000 0.225 95 P C 0.448 177.820 177.300 0.119 0.000 1.148 95 P CA 1.421 64.506 63.100 -0.025 0.000 0.779 95 P CB 0.388 32.063 31.700 -0.042 0.000 0.780 96 N N -0.514 118.225 118.700 0.064 0.000 2.268 96 N HA 0.174 4.914 4.740 -0.000 0.000 0.204 96 N C 0.287 175.779 175.510 -0.028 0.000 1.124 96 N CA -0.215 52.849 53.050 0.024 0.000 0.838 96 N CB 0.220 38.722 38.487 0.024 0.000 0.994 96 N HN -0.008 nan 8.380 nan 0.000 0.489 97 A N 0.291 123.133 122.820 0.037 0.000 2.330 97 A HA 0.699 5.019 4.320 -0.000 0.000 0.329 97 A C -0.944 176.565 177.584 -0.126 0.000 1.135 97 A CA -0.657 51.356 52.037 -0.040 0.000 0.817 97 A CB 0.747 19.803 19.000 0.093 0.000 1.269 97 A HN 0.103 nan 8.150 nan 0.000 0.469 98 F N 0.250 120.084 119.950 -0.194 0.000 2.384 98 F HA 0.591 5.118 4.527 -0.000 0.000 0.338 98 F C 0.337 176.131 175.800 -0.010 0.000 1.103 98 F CA 0.216 58.110 58.000 -0.176 0.000 1.157 98 F CB 1.142 39.929 39.000 -0.354 0.000 1.167 98 F HN 0.253 nan 8.300 nan 0.000 0.529 99 I N 3.236 124.014 120.570 0.347 0.000 2.647 99 I HA 0.548 4.718 4.170 -0.000 0.000 0.295 99 I C -0.763 175.535 176.117 0.302 0.000 1.078 99 I CA -0.958 60.533 61.300 0.318 0.000 1.048 99 I CB 2.482 40.577 38.000 0.159 0.000 1.239 99 I HN 0.610 nan 8.210 nan 0.000 0.421 100 R N 5.473 126.122 120.500 0.249 0.000 2.808 100 R HA 0.774 5.114 4.340 -0.000 0.000 0.272 100 R C -1.890 174.326 176.300 -0.140 0.000 0.995 100 R CA -0.865 55.243 56.100 0.013 0.000 0.917 100 R CB 2.125 32.395 30.300 -0.049 0.000 1.217 100 R HN 0.501 nan 8.270 nan 0.000 0.471 101 I N 3.597 123.913 120.570 -0.422 0.000 2.377 101 I HA 0.440 4.610 4.170 -0.000 0.000 0.293 101 I C 0.182 176.012 176.117 -0.480 0.000 0.987 101 I CA -1.101 59.932 61.300 -0.445 0.000 1.185 101 I CB 1.739 39.375 38.000 -0.607 0.000 1.341 101 I HN 0.606 nan 8.210 nan 0.000 0.455 102 I N 2.013 122.386 120.570 -0.327 0.000 3.002 102 I HA 0.972 5.141 4.170 -0.000 0.000 0.310 102 I C -0.447 175.452 176.117 -0.363 0.000 1.087 102 I CA -0.740 60.339 61.300 -0.369 0.000 1.017 102 I CB 2.437 40.162 38.000 -0.459 0.000 1.226 102 I HN 0.563 nan 8.210 nan 0.000 0.443 103 G N 3.060 111.630 108.800 -0.383 0.000 2.732 103 G HA2 0.644 4.603 3.960 -0.000 0.000 0.295 103 G HA3 0.644 4.603 3.960 -0.000 0.000 0.295 103 G C -1.569 173.119 174.900 -0.353 0.000 1.456 103 G CA -0.409 44.553 45.100 -0.230 0.000 1.050 103 G HN 0.448 nan 8.290 nan 0.000 0.525 104 F N 1.287 121.219 119.950 -0.031 0.000 2.385 104 F HA 0.388 4.915 4.527 -0.000 0.000 0.336 104 F C 0.433 176.186 175.800 -0.080 0.000 1.100 104 F CA -0.848 57.103 58.000 -0.081 0.000 1.116 104 F CB 1.995 40.991 39.000 -0.007 0.000 1.166 104 F HN 0.289 nan 8.300 nan 0.000 0.511 105 D N 1.078 121.487 120.400 0.014 0.000 2.460 105 D HA 0.097 4.736 4.640 -0.000 0.000 0.232 105 D C 0.885 177.255 176.300 0.118 0.000 1.079 105 D CA -0.118 53.896 54.000 0.023 0.000 0.864 105 D CB 1.257 41.938 40.800 -0.197 0.000 1.048 105 D HN 0.557 nan 8.370 nan 0.000 0.523 106 S N 3.265 119.067 115.700 0.170 0.000 2.442 106 S HA -0.145 4.324 4.470 -0.000 0.000 0.236 106 S C 1.475 176.121 174.600 0.077 0.000 1.007 106 S CA 0.473 58.739 58.200 0.110 0.000 0.965 106 S CB -0.050 63.222 63.200 0.119 0.000 0.773 106 S HN 0.466 nan 8.310 nan 0.000 0.504 107 N N 1.846 120.602 118.700 0.094 0.000 2.106 107 N HA 0.014 4.754 4.740 -0.000 0.000 0.188 107 N C 1.805 177.345 175.510 0.050 0.000 1.029 107 N CA 1.219 54.311 53.050 0.071 0.000 0.848 107 N CB -0.110 38.430 38.487 0.087 0.000 1.007 107 N HN 0.531 nan 8.380 nan 0.000 0.423 108 R N 0.771 121.299 120.500 0.047 0.000 2.280 108 R HA 0.126 4.465 4.340 -0.000 0.000 0.195 108 R C -0.115 176.196 176.300 0.018 0.000 0.935 108 R CA -0.073 56.042 56.100 0.025 0.000 1.033 108 R CB 0.306 30.613 30.300 0.012 0.000 0.964 108 R HN 0.197 nan 8.270 nan 0.000 0.489 109 E N 0.817 121.034 120.200 0.029 0.000 2.230 109 E HA -0.176 4.174 4.350 -0.000 0.000 0.206 109 E C -1.474 175.149 176.600 0.039 0.000 1.309 109 E CA 0.072 56.494 56.400 0.037 0.000 0.697 109 E CB -0.611 29.100 29.700 0.019 0.000 1.146 109 E HN 0.031 nan 8.360 nan 0.000 0.363 110 V N 1.165 121.091 119.914 0.021 0.000 2.925 110 V HA 0.264 4.383 4.120 -0.000 0.000 0.311 110 V C 0.028 176.078 176.094 -0.074 0.000 1.104 110 V CA -0.906 61.380 62.300 -0.023 0.000 0.954 110 V CB 2.016 33.794 31.823 -0.075 0.000 1.022 110 V HN 0.204 nan 8.190 nan 0.000 0.427 111 Q N 0.846 120.583 119.800 -0.106 0.000 2.307 111 Q HA 0.227 4.567 4.340 -0.000 0.000 0.259 111 Q C 0.072 175.872 176.000 -0.334 0.000 0.998 111 Q CA -0.342 55.313 55.803 -0.246 0.000 0.923 111 Q CB 1.073 29.655 28.738 -0.260 0.000 1.196 111 Q HN 0.873 nan 8.270 nan 0.000 0.416 112 C N 3.713 122.675 119.300 -0.565 0.000 2.697 112 C HA 0.323 4.783 4.460 -0.000 0.000 0.267 112 C C 0.489 175.251 174.990 -0.379 0.000 1.278 112 C CA -0.048 58.559 59.018 -0.686 0.000 1.708 112 C CB -0.406 26.347 27.740 -1.646 0.000 1.860 112 C HN 0.646 nan 8.230 nan 0.000 0.589 113 I N -0.120 120.317 120.570 -0.221 0.000 2.775 113 I HA 0.349 4.519 4.170 -0.000 0.000 0.295 113 I C -0.800 175.295 176.117 -0.036 0.000 1.287 113 I CA 0.389 61.713 61.300 0.040 0.000 1.029 113 I CB 2.000 40.132 38.000 0.219 0.000 1.282 113 I HN -0.016 nan 8.210 nan 0.000 0.426 114 S N 6.740 122.480 115.700 0.068 0.000 2.584 114 S HA 0.717 5.187 4.470 -0.000 0.000 0.282 114 S C -1.561 173.092 174.600 0.089 0.000 1.138 114 S CA -0.489 57.670 58.200 -0.069 0.000 0.987 114 S CB 0.544 63.659 63.200 -0.142 0.000 1.137 114 S HN 0.502 nan 8.310 nan 0.000 0.457 115 F N 2.484 122.422 119.950 -0.019 0.000 2.641 115 F HA 0.701 5.228 4.527 -0.000 0.000 0.308 115 F C -1.034 174.787 175.800 0.036 0.000 1.105 115 F CA -1.366 56.646 58.000 0.020 0.000 0.964 115 F CB 0.504 39.531 39.000 0.045 0.000 1.294 115 F HN 0.392 nan 8.300 nan 0.000 0.442 116 I N 2.978 123.669 120.570 0.202 0.000 2.618 116 I HA 0.450 4.620 4.170 -0.000 0.000 0.284 116 I C 0.726 176.959 176.117 0.194 0.000 1.146 116 I CA 0.489 61.867 61.300 0.130 0.000 1.425 116 I CB 1.302 39.343 38.000 0.068 0.000 1.383 116 I HN 0.887 nan 8.210 nan 0.000 0.562 117 A N 6.739 129.641 122.820 0.137 0.000 2.324 117 A HA 0.232 4.551 4.320 -0.000 0.000 0.220 117 A C -0.144 177.565 177.584 0.208 0.000 1.209 117 A CA 0.145 52.292 52.037 0.184 0.000 0.918 117 A CB 0.040 19.106 19.000 0.110 0.000 0.959 117 A HN 0.704 nan 8.150 nan 0.000 0.507 118 Y N -0.384 119.927 120.300 0.018 0.000 2.521 118 Y HA 0.535 5.085 4.550 -0.000 0.000 0.328 118 Y C -1.608 174.254 175.900 -0.062 0.000 1.151 118 Y CA -0.994 57.089 58.100 -0.027 0.000 1.054 118 Y CB 1.058 39.486 38.460 -0.054 0.000 1.338 118 Y HN -0.015 nan 8.280 nan 0.000 0.453 119 K N 6.224 126.065 120.400 -0.931 0.000 2.426 119 K HA 0.532 4.852 4.320 -0.000 0.000 0.251 119 K C -2.948 173.045 176.600 -1.011 0.000 0.941 119 K CA -2.042 53.778 56.287 -0.779 0.000 0.808 119 K CB 2.460 34.735 32.500 -0.376 0.000 1.265 119 K HN 0.347 nan 8.250 nan 0.000 0.432 120 P HA 0.073 nan 4.420 nan 0.000 0.274 120 P C -0.934 176.274 177.300 -0.153 0.000 1.246 120 P CA -0.388 62.459 63.100 -0.423 0.000 0.795 120 P CB 0.575 32.061 31.700 -0.356 0.000 1.006 121 A N 1.135 123.906 122.820 -0.081 0.000 2.466 121 A HA 0.456 4.776 4.320 -0.000 0.000 0.238 121 A C 1.435 179.003 177.584 -0.026 0.000 1.074 121 A CA 0.790 52.800 52.037 -0.044 0.000 0.774 121 A CB -1.308 17.671 19.000 -0.035 0.000 1.015 121 A HN 0.843 nan 8.150 nan 0.000 0.498 122 G N -0.742 108.005 108.800 -0.087 0.000 2.234 122 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.235 122 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.235 122 G C 0.057 174.720 174.900 -0.394 0.000 0.997 122 G CA 0.604 45.563 45.100 -0.234 0.000 0.623 122 G HN 0.853 nan 8.290 nan 0.000 0.514 123 Y N 0.000 120.307 120.300 0.011 0.000 2.660 123 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 123 Y CA 0.000 58.166 58.100 0.110 0.000 1.940 123 Y CB 0.000 38.573 38.460 0.188 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758