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 2wy4_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKEQIQIIKD CVPILQKNGE DLTNEFYKIM FNDYPEVKPM FNMEKQISGE DATA SEQUENCE QPKALAMAIL MAAKNIENLE NMRSFVDKVA ITHVNLGVKE EHYPIVGACL DATA SEQUENCE LKAIKNLLNP DEATLKAWEV AYGKIAKFYI DIEKKLYDK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.676 174.700 -0.041 0.000 1.109 2 T CA 0.000 62.080 62.100 -0.034 0.000 1.349 2 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 3 K N 0.827 121.206 120.400 -0.034 0.000 2.062 3 K HA 0.097 3.330 4.320 -1.812 0.000 0.205 3 K C 2.010 178.587 176.600 -0.039 0.000 1.051 3 K CA 1.536 57.802 56.287 -0.036 0.000 0.941 3 K CB -0.000 32.484 32.500 -0.027 0.000 0.719 3 K HN 0.470 nan 8.250 nan 0.000 0.440 4 E N 0.360 120.540 120.200 -0.033 0.000 2.077 4 E HA -0.216 3.047 4.350 -1.812 0.000 0.193 4 E C 2.167 178.739 176.600 -0.046 0.000 0.989 4 E CA 1.120 57.501 56.400 -0.032 0.000 0.800 4 E CB 0.066 29.752 29.700 -0.022 0.000 0.746 4 E HN 0.374 nan 8.360 nan 0.000 0.452 5 Q N 0.295 120.062 119.800 -0.056 0.000 2.084 5 Q HA -0.153 3.100 4.340 -1.812 0.000 0.202 5 Q C 2.331 178.260 176.000 -0.118 0.000 0.978 5 Q CA 0.971 56.724 55.803 -0.084 0.000 0.844 5 Q CB -0.088 28.601 28.738 -0.082 0.000 0.898 5 Q HN 0.345 nan 8.270 nan 0.000 0.426 6 I N 0.442 120.953 120.570 -0.099 0.000 2.163 6 I HA -0.317 2.765 4.170 -1.812 0.000 0.243 6 I C 2.557 178.613 176.117 -0.102 0.000 1.085 6 I CA 1.242 62.476 61.300 -0.109 0.000 1.347 6 I CB -0.181 37.770 38.000 -0.082 0.000 1.044 6 I HN 0.211 nan 8.210 nan 0.000 0.408 7 Q N 1.239 120.995 119.800 -0.073 0.000 2.124 7 Q HA -0.162 3.091 4.340 -1.812 0.000 0.202 7 Q C 2.028 177.994 176.000 -0.055 0.000 0.977 7 Q CA 1.722 57.492 55.803 -0.055 0.000 0.850 7 Q CB -0.262 28.455 28.738 -0.036 0.000 0.901 7 Q HN 0.504 nan 8.270 nan 0.000 0.429 8 I N -0.215 120.315 120.570 -0.067 0.000 2.163 8 I HA -0.276 2.806 4.170 -1.812 0.000 0.243 8 I C 1.697 177.759 176.117 -0.092 0.000 1.085 8 I CA 0.706 61.972 61.300 -0.057 0.000 1.347 8 I CB -0.302 37.661 38.000 -0.061 0.000 1.044 8 I HN 0.283 nan 8.210 nan 0.000 0.408 9 I N 0.698 121.142 120.570 -0.210 0.000 2.226 9 I HA -0.259 2.824 4.170 -1.812 0.000 0.245 9 I C 2.467 178.514 176.117 -0.117 0.000 1.100 9 I CA 1.549 62.661 61.300 -0.313 0.000 1.374 9 I CB -1.288 36.431 38.000 -0.469 0.000 1.057 9 I HN 0.232 nan 8.210 nan 0.000 0.413 10 K N 0.762 121.111 120.400 -0.085 0.000 2.103 10 K HA -0.175 3.058 4.320 -1.812 0.000 0.207 10 K C 1.609 178.211 176.600 0.003 0.000 1.048 10 K CA 1.208 57.474 56.287 -0.035 0.000 0.930 10 K CB -0.640 31.837 32.500 -0.039 0.000 0.716 10 K HN 0.333 nan 8.250 nan 0.000 0.444 11 D N 0.218 120.622 120.400 0.008 0.000 2.218 11 D HA -0.113 3.439 4.640 -1.812 0.000 0.204 11 D C 1.645 177.986 176.300 0.069 0.000 0.976 11 D CA 0.703 54.721 54.000 0.031 0.000 0.853 11 D CB -0.215 40.603 40.800 0.029 0.000 0.939 11 D HN 0.151 nan 8.370 nan 0.000 0.481 12 C N -0.091 119.278 119.300 0.115 0.000 2.514 12 C HA 0.061 3.434 4.460 -1.812 0.000 0.271 12 C C 2.747 177.835 174.990 0.162 0.000 1.399 12 C CA -0.322 58.816 59.018 0.199 0.000 1.765 12 C CB -0.641 27.368 27.740 0.449 0.000 1.893 12 C HN 0.155 nan 8.230 nan 0.000 0.531 13 V N 2.746 122.728 119.914 0.112 0.000 2.252 13 V HA -0.203 2.829 4.120 -1.812 0.000 0.249 13 V C -0.033 176.093 176.094 0.054 0.000 1.056 13 V CA 2.524 64.871 62.300 0.078 0.000 1.022 13 V CB -1.762 30.086 31.823 0.042 0.000 0.641 13 V HN 0.348 nan 8.190 nan 0.000 0.445 14 P HA -0.125 nan 4.420 nan 0.000 0.218 14 P C 1.790 179.107 177.300 0.027 0.000 1.148 14 P CA 1.558 64.674 63.100 0.028 0.000 0.822 14 P CB -0.091 31.623 31.700 0.023 0.000 0.784 15 I N -1.402 119.191 120.570 0.038 0.000 2.226 15 I HA -0.211 2.872 4.170 -1.812 0.000 0.245 15 I C 2.257 178.381 176.117 0.011 0.000 1.100 15 I CA 1.326 62.642 61.300 0.026 0.000 1.374 15 I CB -0.591 37.431 38.000 0.037 0.000 1.057 15 I HN -0.107 nan 8.210 nan 0.000 0.413 16 L N -0.161 121.076 121.223 0.023 0.000 2.156 16 L HA -0.166 3.087 4.340 -1.812 0.000 0.208 16 L C 2.569 179.443 176.870 0.007 0.000 1.095 16 L CA 1.051 55.894 54.840 0.005 0.000 0.770 16 L CB -0.525 41.550 42.059 0.026 0.000 0.914 16 L HN 0.257 nan 8.230 nan 0.000 0.439 17 Q N 0.012 119.821 119.800 0.015 0.000 2.124 17 Q HA -0.258 2.995 4.340 -1.812 0.000 0.202 17 Q C 2.160 178.164 176.000 0.007 0.000 0.977 17 Q CA 1.607 57.416 55.803 0.010 0.000 0.850 17 Q CB -0.001 28.743 28.738 0.010 0.000 0.901 17 Q HN 0.368 nan 8.270 nan 0.000 0.429 18 K N 0.027 120.431 120.400 0.006 0.000 2.166 18 K HA -0.013 3.219 4.320 -1.812 0.000 0.201 18 K C 0.320 176.920 176.600 0.000 0.000 1.052 18 K CA 1.066 57.355 56.287 0.004 0.000 0.969 18 K CB 0.420 32.922 32.500 0.004 0.000 0.761 18 K HN 0.074 nan 8.250 nan 0.000 0.459 19 N N -1.097 117.599 118.700 -0.006 0.000 2.307 19 N HA 0.129 3.781 4.740 -1.812 0.000 0.248 19 N C 0.490 175.986 175.510 -0.022 0.000 1.322 19 N CA -0.025 53.018 53.050 -0.012 0.000 0.861 19 N CB 1.497 39.974 38.487 -0.016 0.000 1.303 19 N HN 0.178 nan 8.380 nan 0.000 0.498 20 G N 0.952 109.740 108.800 -0.020 0.000 2.440 20 G HA2 -0.312 2.561 3.960 -1.812 0.000 0.218 20 G HA3 -0.312 2.561 3.960 -1.812 0.000 0.218 20 G C 1.256 176.142 174.900 -0.024 0.000 1.154 20 G CA 0.748 45.828 45.100 -0.033 0.000 0.767 20 G HN 0.406 nan 8.290 nan 0.000 0.552 21 E N 0.415 120.616 120.200 0.002 0.000 2.153 21 E HA -0.141 3.122 4.350 -1.812 0.000 0.194 21 E C 1.747 178.358 176.600 0.018 0.000 0.988 21 E CA 1.157 57.571 56.400 0.023 0.000 0.811 21 E CB -0.034 29.685 29.700 0.033 0.000 0.746 21 E HN 0.374 nan 8.360 nan 0.000 0.466 22 D N 0.670 121.071 120.400 0.000 0.000 2.117 22 D HA -0.163 3.390 4.640 -1.812 0.000 0.198 22 D C 2.076 178.363 176.300 -0.022 0.000 0.982 22 D CA 0.583 54.579 54.000 -0.005 0.000 0.828 22 D CB -0.222 40.571 40.800 -0.011 0.000 0.967 22 D HN 0.218 nan 8.370 nan 0.000 0.464 23 L N 1.291 122.486 121.223 -0.048 0.000 2.017 23 L HA -0.157 3.095 4.340 -1.812 0.000 0.208 23 L C 2.445 179.273 176.870 -0.070 0.000 1.073 23 L CA 2.172 56.962 54.840 -0.085 0.000 0.745 23 L CB -1.118 40.856 42.059 -0.141 0.000 0.894 23 L HN 0.105 nan 8.230 nan 0.000 0.432 24 T N -3.877 110.645 114.554 -0.052 0.000 2.985 24 T HA -0.078 3.184 4.350 -1.812 0.000 0.266 24 T C 1.842 176.594 174.700 0.086 0.000 1.076 24 T CA 0.912 62.991 62.100 -0.035 0.000 1.135 24 T CB -0.602 68.254 68.868 -0.021 0.000 0.890 24 T HN 0.290 nan 8.240 nan 0.000 0.480 25 N N 1.724 120.480 118.700 0.092 0.000 2.104 25 N HA -0.108 3.545 4.740 -1.812 0.000 0.190 25 N C 1.901 177.430 175.510 0.033 0.000 1.024 25 N CA 1.717 54.827 53.050 0.100 0.000 0.853 25 N CB -0.469 38.052 38.487 0.057 0.000 1.008 25 N HN 0.616 nan 8.380 nan 0.000 0.424 26 E N 0.269 120.466 120.200 -0.006 0.000 2.072 26 E HA -0.122 3.141 4.350 -1.812 0.000 0.191 26 E C 1.830 178.378 176.600 -0.087 0.000 0.985 26 E CA 0.705 57.079 56.400 -0.043 0.000 0.801 26 E CB -0.467 29.207 29.700 -0.044 0.000 0.750 26 E HN 0.348 nan 8.360 nan 0.000 0.452 27 F N -0.127 119.663 119.950 -0.265 0.000 2.095 27 F HA -0.253 3.191 4.527 -1.806 0.000 0.298 27 F C 1.635 177.130 175.800 -0.508 0.000 1.104 27 F CA 1.720 59.481 58.000 -0.397 0.000 1.232 27 F CB -0.564 38.123 39.000 -0.522 0.000 0.987 27 F HN 0.083 nan 8.300 nan 0.000 0.475 28 Y N 0.774 120.791 120.300 -0.472 0.000 2.293 28 Y HA -0.141 3.315 4.550 -1.823 0.000 0.291 28 Y C 2.583 177.979 175.900 -0.841 0.000 1.137 28 Y CA 1.676 59.186 58.100 -0.983 0.000 1.202 28 Y CB -0.943 37.059 38.460 -0.763 0.000 0.990 28 Y HN 0.116 nan 8.280 nan 0.000 0.537 29 K N 0.691 120.932 120.400 -0.265 0.000 2.009 29 K HA -0.205 3.028 4.320 -1.812 0.000 0.210 29 K C 1.903 178.399 176.600 -0.174 0.000 1.049 29 K CA 2.000 58.203 56.287 -0.141 0.000 0.929 29 K CB -0.473 31.985 32.500 -0.070 0.000 0.714 29 K HN 0.276 nan 8.250 nan 0.000 0.440 30 I N 0.772 121.200 120.570 -0.236 0.000 2.179 30 I HA -0.304 2.779 4.170 -1.812 0.000 0.242 30 I C 2.742 178.736 176.117 -0.206 0.000 1.088 30 I CA 1.392 62.576 61.300 -0.193 0.000 1.357 30 I CB -0.161 37.728 38.000 -0.185 0.000 1.051 30 I HN 0.350 nan 8.210 nan 0.000 0.409 31 M N 0.099 119.436 119.600 -0.439 0.000 2.132 31 M HA -0.217 3.175 4.480 -1.812 0.000 0.263 31 M C 2.041 178.334 176.300 -0.012 0.000 1.065 31 M CA 1.955 57.063 55.300 -0.320 0.000 1.122 31 M CB -0.053 32.089 32.600 -0.764 0.000 1.365 31 M HN 0.053 nan 8.290 nan 0.000 0.411 32 F N 0.277 120.150 119.950 -0.129 0.000 2.234 32 F HA -0.091 3.347 4.527 -1.816 0.000 0.299 32 F C 2.207 177.975 175.800 -0.054 0.000 1.087 32 F CA 1.240 59.196 58.000 -0.075 0.000 1.340 32 F CB -1.666 37.279 39.000 -0.091 0.000 1.031 32 F HN 0.363 nan 8.300 nan 0.000 0.500 33 N N 0.077 118.834 118.700 0.095 0.000 2.171 33 N HA -0.141 3.511 4.740 -1.812 0.000 0.184 33 N C 1.287 176.767 175.510 -0.050 0.000 1.021 33 N CA 1.510 54.568 53.050 0.014 0.000 0.854 33 N CB -0.062 38.412 38.487 -0.023 0.000 0.994 33 N HN -0.035 nan 8.380 nan 0.000 0.426 34 D N -1.484 118.859 120.400 -0.095 0.000 2.271 34 D HA 0.018 3.570 4.640 -1.812 0.000 0.206 34 D C -0.275 175.664 176.300 -0.601 0.000 0.967 34 D CA 0.851 54.647 54.000 -0.340 0.000 0.867 34 D CB 0.190 40.766 40.800 -0.373 0.000 0.960 34 D HN 0.390 nan 8.370 nan 0.000 0.509 35 Y N -0.148 120.161 120.300 0.016 0.000 2.470 35 Y HA 0.243 3.708 4.550 -1.809 0.000 0.352 35 Y C -1.719 174.232 175.900 0.086 0.000 0.967 35 Y CA -1.628 56.501 58.100 0.049 0.000 1.121 35 Y CB 1.375 39.865 38.460 0.049 0.000 1.149 35 Y HN -0.082 nan 8.280 nan 0.000 0.641 36 P HA -0.232 nan 4.420 nan 0.000 0.221 36 P C 1.206 178.557 177.300 0.086 0.000 1.145 36 P CA 1.550 64.704 63.100 0.091 0.000 0.795 36 P CB 0.419 32.136 31.700 0.028 0.000 0.775 37 E N 1.024 121.295 120.200 0.118 0.000 2.265 37 E HA -0.117 3.145 4.350 -1.812 0.000 0.196 37 E C 1.791 178.469 176.600 0.131 0.000 0.996 37 E CA 1.616 58.083 56.400 0.111 0.000 0.832 37 E CB -1.383 28.394 29.700 0.129 0.000 0.756 37 E HN 0.302 nan 8.360 nan 0.000 0.491 38 V N -1.235 118.793 119.914 0.190 0.000 3.235 38 V HA 0.050 3.082 4.120 -1.812 0.000 0.259 38 V C 2.427 178.671 176.094 0.250 0.000 1.133 38 V CA 1.177 63.606 62.300 0.216 0.000 1.128 38 V CB -0.561 31.424 31.823 0.269 0.000 0.757 38 V HN 0.030 nan 8.190 nan 0.000 0.469 39 K N 1.404 121.848 120.400 0.073 0.000 2.044 39 K HA -0.116 3.117 4.320 -1.812 0.000 0.210 39 K C -0.217 176.330 176.600 -0.090 0.000 1.049 39 K CA 2.250 58.369 56.287 -0.279 0.000 0.927 39 K CB -1.154 30.973 32.500 -0.622 0.000 0.713 39 K HN 0.477 nan 8.250 nan 0.000 0.443 40 P HA -0.106 nan 4.420 nan 0.000 0.228 40 P C 0.808 178.109 177.300 0.002 0.000 1.151 40 P CA 1.216 64.301 63.100 -0.025 0.000 0.770 40 P CB 0.020 31.709 31.700 -0.019 0.000 0.786 41 M N -2.651 116.963 119.600 0.024 0.000 2.229 41 M HA -0.053 3.339 4.480 -1.812 0.000 0.264 41 M C 0.383 176.572 176.300 -0.185 0.000 1.063 41 M CA 1.220 56.458 55.300 -0.103 0.000 1.114 41 M CB -0.450 32.025 32.600 -0.209 0.000 1.387 41 M HN -0.146 nan 8.290 nan 0.000 0.420 42 F N 0.731 120.664 119.950 -0.029 0.000 2.377 42 F HA 0.242 3.679 4.527 -1.818 0.000 0.328 42 F C 0.618 176.384 175.800 -0.058 0.000 1.094 42 F CA -1.117 56.876 58.000 -0.012 0.000 1.093 42 F CB 0.408 39.430 39.000 0.036 0.000 1.214 42 F HN -0.050 nan 8.300 nan 0.000 0.518 43 N N 3.203 121.987 118.700 0.141 0.000 2.406 43 N HA 0.094 3.747 4.740 -1.812 0.000 0.251 43 N C 0.794 176.332 175.510 0.046 0.000 1.069 43 N CA -0.135 52.951 53.050 0.060 0.000 0.947 43 N CB 1.298 39.809 38.487 0.040 0.000 1.111 43 N HN 0.533 nan 8.380 nan 0.000 0.497 44 M N 0.793 120.394 119.600 0.002 0.000 2.279 44 M HA -0.116 3.277 4.480 -1.812 0.000 0.264 44 M C 1.796 178.094 176.300 -0.004 0.000 1.062 44 M CA 1.096 56.385 55.300 -0.019 0.000 1.099 44 M CB -0.620 31.950 32.600 -0.052 0.000 1.394 44 M HN 0.607 nan 8.290 nan 0.000 0.426 45 E N 0.611 120.813 120.200 0.003 0.000 2.110 45 E HA -0.217 3.045 4.350 -1.812 0.000 0.193 45 E C 1.934 178.542 176.600 0.013 0.000 0.988 45 E CA 1.127 57.531 56.400 0.006 0.000 0.804 45 E CB 0.088 29.792 29.700 0.007 0.000 0.745 45 E HN 0.416 nan 8.360 nan 0.000 0.458 46 K N -0.271 120.141 120.400 0.020 0.000 2.365 46 K HA -0.093 3.140 4.320 -1.812 0.000 0.199 46 K C 2.112 178.718 176.600 0.010 0.000 1.045 46 K CA 0.542 56.845 56.287 0.026 0.000 0.962 46 K CB 0.257 32.785 32.500 0.047 0.000 0.759 46 K HN 0.104 nan 8.250 nan 0.000 0.469 47 Q N 0.227 120.023 119.800 -0.008 0.000 2.089 47 Q HA -0.019 3.234 4.340 -1.812 0.000 0.195 47 Q C 2.093 178.094 176.000 0.001 0.000 0.963 47 Q CA 0.957 56.740 55.803 -0.034 0.000 0.834 47 Q CB 0.002 28.724 28.738 -0.026 0.000 0.906 47 Q HN 0.337 nan 8.270 nan 0.000 0.452 48 I N 1.363 121.937 120.570 0.007 0.000 2.286 48 I HA -0.246 2.837 4.170 -1.812 0.000 0.248 48 I C 2.316 178.443 176.117 0.016 0.000 1.115 48 I CA 1.445 62.752 61.300 0.012 0.000 1.392 48 I CB -0.287 37.718 38.000 0.008 0.000 1.065 48 I HN 0.135 nan 8.210 nan 0.000 0.418 49 S N 0.194 115.904 115.700 0.017 0.000 2.522 49 S HA 0.089 3.472 4.470 -1.812 0.000 0.227 49 S C 1.807 176.422 174.600 0.026 0.000 0.986 49 S CA 0.560 58.772 58.200 0.020 0.000 0.929 49 S CB 0.090 63.303 63.200 0.021 0.000 0.769 49 S HN 0.623 nan 8.310 nan 0.000 0.529 50 G N 1.135 109.953 108.800 0.029 0.000 2.176 50 G HA2 -0.356 2.517 3.960 -1.812 0.000 0.253 50 G HA3 -0.356 2.517 3.960 -1.812 0.000 0.253 50 G C 0.603 175.534 174.900 0.051 0.000 0.979 50 G CA 0.565 45.689 45.100 0.040 0.000 0.641 50 G HN 0.574 nan 8.290 nan 0.000 0.530 51 E N -0.335 119.892 120.200 0.046 0.000 2.051 51 E HA -0.196 3.067 4.350 -1.812 0.000 0.192 51 E C 2.233 178.882 176.600 0.081 0.000 0.991 51 E CA 1.796 58.231 56.400 0.059 0.000 0.799 51 E CB -0.062 29.668 29.700 0.051 0.000 0.748 51 E HN 0.531 nan 8.360 nan 0.000 0.449 52 Q N 0.248 120.093 119.800 0.074 0.000 2.083 52 Q HA -0.038 3.214 4.340 -1.812 0.000 0.198 52 Q C -1.049 175.065 176.000 0.190 0.000 0.969 52 Q CA 1.667 57.538 55.803 0.114 0.000 0.838 52 Q CB -0.834 27.942 28.738 0.063 0.000 0.900 52 Q HN 0.231 nan 8.270 nan 0.000 0.436 53 P HA -0.175 nan 4.420 nan 0.000 0.216 53 P C 0.546 177.947 177.300 0.168 0.000 1.153 53 P CA 1.776 65.032 63.100 0.260 0.000 0.858 53 P CB -0.014 31.799 31.700 0.188 0.000 0.789 54 K N -0.769 119.703 120.400 0.120 0.000 2.097 54 K HA -0.022 3.211 4.320 -1.812 0.000 0.205 54 K C 2.164 178.830 176.600 0.110 0.000 1.050 54 K CA 1.321 57.664 56.287 0.092 0.000 0.938 54 K CB -0.591 31.952 32.500 0.072 0.000 0.718 54 K HN 0.027 nan 8.250 nan 0.000 0.442 55 A N 1.442 124.345 122.820 0.139 0.000 1.902 55 A HA -0.167 3.066 4.320 -1.812 0.000 0.217 55 A C 2.088 179.788 177.584 0.193 0.000 1.181 55 A CA 1.209 53.347 52.037 0.169 0.000 0.623 55 A CB -0.521 18.585 19.000 0.177 0.000 0.818 55 A HN 0.228 nan 8.150 nan 0.000 0.443 56 L N -0.229 121.112 121.223 0.198 0.000 2.046 56 L HA -0.034 3.219 4.340 -1.812 0.000 0.208 56 L C 2.681 179.591 176.870 0.067 0.000 1.077 56 L CA 2.163 57.092 54.840 0.148 0.000 0.747 56 L CB -0.881 41.256 42.059 0.130 0.000 0.896 56 L HN 0.345 nan 8.230 nan 0.000 0.432 57 A N -0.797 122.054 122.820 0.051 0.000 1.908 57 A HA -0.231 3.002 4.320 -1.812 0.000 0.218 57 A C 2.225 179.827 177.584 0.030 0.000 1.181 57 A CA 2.162 54.205 52.037 0.011 0.000 0.627 57 A CB -0.549 18.458 19.000 0.012 0.000 0.818 57 A HN 0.486 nan 8.150 nan 0.000 0.445 58 M N -0.634 118.998 119.600 0.053 0.000 2.229 58 M HA -0.087 3.305 4.480 -1.812 0.000 0.264 58 M C 2.470 178.766 176.300 -0.007 0.000 1.063 58 M CA 1.480 56.793 55.300 0.022 0.000 1.114 58 M CB -1.321 31.301 32.600 0.037 0.000 1.387 58 M HN 0.510 nan 8.290 nan 0.000 0.420 59 A N 0.343 123.233 122.820 0.115 0.000 1.930 59 A HA -0.090 3.142 4.320 -1.812 0.000 0.217 59 A C 2.183 179.859 177.584 0.153 0.000 1.175 59 A CA 1.089 53.253 52.037 0.211 0.000 0.627 59 A CB -0.703 18.574 19.000 0.461 0.000 0.815 59 A HN 0.441 nan 8.150 nan 0.000 0.443 60 I N -0.447 120.190 120.570 0.110 0.000 2.226 60 I HA -0.254 2.829 4.170 -1.812 0.000 0.245 60 I C 2.375 178.570 176.117 0.130 0.000 1.100 60 I CA 1.032 62.408 61.300 0.127 0.000 1.374 60 I CB -0.354 37.675 38.000 0.047 0.000 1.057 60 I HN 0.279 nan 8.210 nan 0.000 0.413 61 L N -0.462 120.800 121.223 0.065 0.000 2.042 61 L HA -0.271 2.982 4.340 -1.812 0.000 0.210 61 L C 2.662 179.528 176.870 -0.006 0.000 1.076 61 L CA 1.358 56.222 54.840 0.040 0.000 0.749 61 L CB -0.412 41.647 42.059 0.001 0.000 0.893 61 L HN 0.302 nan 8.230 nan 0.000 0.432 62 M N -0.299 119.256 119.600 -0.075 0.000 2.108 62 M HA -0.188 3.205 4.480 -1.812 0.000 0.261 62 M C 2.205 178.473 176.300 -0.054 0.000 1.066 62 M CA 2.143 57.353 55.300 -0.150 0.000 1.107 62 M CB -0.414 31.941 32.600 -0.409 0.000 1.356 62 M HN 0.216 nan 8.290 nan 0.000 0.406 63 A N -0.624 122.218 122.820 0.036 0.000 1.897 63 A HA 0.137 3.370 4.320 -1.812 0.000 0.215 63 A C 2.347 179.931 177.584 0.000 0.000 1.181 63 A CA 1.754 53.822 52.037 0.050 0.000 0.620 63 A CB -1.378 17.712 19.000 0.150 0.000 0.821 63 A HN 0.602 nan 8.150 nan 0.000 0.443 64 A N 0.056 122.900 122.820 0.040 0.000 1.902 64 A HA -0.182 3.051 4.320 -1.812 0.000 0.217 64 A C 2.080 179.636 177.584 -0.046 0.000 1.181 64 A CA 1.891 53.920 52.037 -0.013 0.000 0.623 64 A CB -0.469 18.588 19.000 0.096 0.000 0.818 64 A HN 0.539 nan 8.150 nan 0.000 0.443 65 K N -0.550 119.831 120.400 -0.031 0.000 2.152 65 K HA -0.128 3.105 4.320 -1.812 0.000 0.206 65 K C 0.532 177.093 176.600 -0.065 0.000 1.048 65 K CA 1.634 57.894 56.287 -0.046 0.000 0.933 65 K CB -0.198 32.273 32.500 -0.049 0.000 0.721 65 K HN 0.572 nan 8.250 nan 0.000 0.447 66 N N 0.091 118.743 118.700 -0.079 0.000 2.273 66 N HA 0.069 3.722 4.740 -1.812 0.000 0.231 66 N C 0.663 176.099 175.510 -0.123 0.000 1.134 66 N CA -0.152 52.838 53.050 -0.101 0.000 0.856 66 N CB 0.455 38.871 38.487 -0.117 0.000 1.068 66 N HN -0.010 nan 8.380 nan 0.000 0.510 67 I N 1.309 121.810 120.570 -0.115 0.000 2.454 67 I HA -0.202 2.880 4.170 -1.812 0.000 0.254 67 I C 1.592 177.636 176.117 -0.123 0.000 1.156 67 I CA 1.610 62.831 61.300 -0.132 0.000 1.433 67 I CB 0.071 37.977 38.000 -0.157 0.000 1.082 67 I HN 0.200 nan 8.210 nan 0.000 0.432 68 E N -0.146 119.991 120.200 -0.105 0.000 2.285 68 E HA -0.072 3.190 4.350 -1.812 0.000 0.194 68 E C 0.582 177.129 176.600 -0.088 0.000 0.997 68 E CA 0.495 56.843 56.400 -0.087 0.000 0.845 68 E CB -0.078 29.580 29.700 -0.070 0.000 0.782 68 E HN 0.525 nan 8.360 nan 0.000 0.491 69 N N 0.171 118.804 118.700 -0.110 0.000 2.732 69 N HA 0.083 3.736 4.740 -1.812 0.000 0.247 69 N C 0.180 175.575 175.510 -0.191 0.000 1.305 69 N CA -0.111 52.868 53.050 -0.118 0.000 0.762 69 N CB 0.592 39.031 38.487 -0.079 0.000 1.361 69 N HN -0.061 nan 8.380 nan 0.000 0.545 70 L N 1.240 122.278 121.223 -0.307 0.000 2.362 70 L HA -0.040 3.213 4.340 -1.812 0.000 0.219 70 L C 1.960 178.403 176.870 -0.713 0.000 1.134 70 L CA 0.612 55.079 54.840 -0.622 0.000 0.807 70 L CB -0.128 41.362 42.059 -0.949 0.000 0.927 70 L HN 0.553 nan 8.230 nan 0.000 0.447 71 E N 0.362 120.386 120.200 -0.293 0.000 2.209 71 E HA -0.173 3.090 4.350 -1.812 0.000 0.196 71 E C 1.332 177.924 176.600 -0.013 0.000 0.993 71 E CA 0.781 57.171 56.400 -0.017 0.000 0.819 71 E CB -0.256 29.471 29.700 0.045 0.000 0.745 71 E HN 0.497 nan 8.360 nan 0.000 0.477 72 N N 0.522 119.175 118.700 -0.078 0.000 2.515 72 N HA -0.052 3.601 4.740 -1.812 0.000 0.191 72 N C 1.354 176.848 175.510 -0.027 0.000 1.182 72 N CA 0.393 53.419 53.050 -0.040 0.000 0.879 72 N CB -0.019 38.437 38.487 -0.052 0.000 0.984 72 N HN 0.392 nan 8.380 nan 0.000 0.453 73 M N -2.337 117.243 119.600 -0.034 0.000 2.502 73 M HA 0.337 3.729 4.480 -1.812 0.000 0.351 73 M C 1.323 177.749 176.300 0.210 0.000 1.118 73 M CA -0.286 55.055 55.300 0.069 0.000 0.952 73 M CB 0.680 33.307 32.600 0.045 0.000 1.424 73 M HN -0.222 nan 8.290 nan 0.000 0.529 74 R N 1.832 122.466 120.500 0.223 0.000 2.083 74 R HA -0.130 3.122 4.340 -1.812 0.000 0.237 74 R C 2.165 178.539 176.300 0.124 0.000 1.137 74 R CA 2.637 58.897 56.100 0.267 0.000 0.951 74 R CB -0.231 30.201 30.300 0.220 0.000 0.851 74 R HN 0.659 nan 8.270 nan 0.000 0.434 75 S N -0.426 115.338 115.700 0.106 0.000 2.442 75 S HA -0.167 3.216 4.470 -1.812 0.000 0.236 75 S C 1.737 176.391 174.600 0.089 0.000 1.007 75 S CA 0.970 59.212 58.200 0.069 0.000 0.965 75 S CB -0.492 62.747 63.200 0.064 0.000 0.773 75 S HN 0.472 nan 8.310 nan 0.000 0.504 76 F N 2.423 122.378 119.950 0.008 0.000 2.118 76 F HA 0.142 4.692 4.527 0.039 0.000 0.293 76 F C 2.205 177.990 175.800 -0.025 0.000 1.102 76 F CA 0.956 58.959 58.000 0.006 0.000 1.247 76 F CB -0.548 38.468 39.000 0.028 0.000 1.017 76 F HN 0.058 nan 8.300 nan 0.000 0.475 77 V N 0.676 120.533 119.914 -0.096 0.000 2.407 77 V HA -0.270 2.762 4.120 -1.812 0.000 0.248 77 V C 2.016 177.894 176.094 -0.359 0.000 1.055 77 V CA 2.064 64.147 62.300 -0.362 0.000 1.049 77 V CB -0.786 30.840 31.823 -0.329 0.000 0.662 77 V HN 0.279 nan 8.190 nan 0.000 0.455 78 D N 0.222 120.488 120.400 -0.224 0.000 2.172 78 D HA -0.182 3.371 4.640 -1.812 0.000 0.196 78 D C 2.263 178.443 176.300 -0.199 0.000 0.999 78 D CA 1.366 55.252 54.000 -0.189 0.000 0.856 78 D CB -0.109 40.621 40.800 -0.116 0.000 0.934 78 D HN 0.461 nan 8.370 nan 0.000 0.453 79 K N -0.081 120.176 120.400 -0.238 0.000 2.137 79 K HA 0.017 3.250 4.320 -1.812 0.000 0.202 79 K C 2.182 178.617 176.600 -0.275 0.000 1.052 79 K CA 0.311 56.462 56.287 -0.226 0.000 0.961 79 K CB 0.109 32.484 32.500 -0.208 0.000 0.741 79 K HN 0.010 nan 8.250 nan 0.000 0.452 80 V N 1.836 121.509 119.914 -0.403 0.000 2.407 80 V HA -0.233 2.800 4.120 -1.812 0.000 0.248 80 V C 2.392 178.279 176.094 -0.344 0.000 1.055 80 V CA 1.947 64.013 62.300 -0.390 0.000 1.049 80 V CB -0.732 30.869 31.823 -0.369 0.000 0.662 80 V HN 0.313 nan 8.190 nan 0.000 0.455 81 A N 0.033 122.712 122.820 -0.235 0.000 1.986 81 A HA -0.218 3.015 4.320 -1.812 0.000 0.220 81 A C 2.168 179.691 177.584 -0.102 0.000 1.171 81 A CA 2.003 53.977 52.037 -0.104 0.000 0.640 81 A CB -0.588 18.338 19.000 -0.122 0.000 0.811 81 A HN 0.551 nan 8.150 nan 0.000 0.451 82 I N -0.872 119.616 120.570 -0.137 0.000 2.252 82 I HA -0.209 2.874 4.170 -1.812 0.000 0.245 82 I C 2.594 178.659 176.117 -0.086 0.000 1.102 82 I CA 1.698 62.930 61.300 -0.112 0.000 1.385 82 I CB -0.590 37.347 38.000 -0.105 0.000 1.064 82 I HN 0.240 nan 8.210 nan 0.000 0.414 83 T N -0.854 113.639 114.554 -0.100 0.000 2.708 83 T HA -0.200 3.062 4.350 -1.812 0.000 0.266 83 T C 1.786 176.506 174.700 0.034 0.000 1.037 83 T CA 1.504 63.568 62.100 -0.059 0.000 1.146 83 T CB -0.472 68.340 68.868 -0.095 0.000 0.865 83 T HN 0.457 nan 8.240 nan 0.000 0.435 84 H N -0.163 118.894 119.070 -0.023 0.000 2.290 84 H HA -0.051 3.447 4.556 -1.763 0.000 0.298 84 H C 2.431 177.753 175.328 -0.010 0.000 1.087 84 H CA 1.121 57.173 56.048 0.006 0.000 1.291 84 H CB -0.114 29.713 29.762 0.109 0.000 1.369 84 H HN 0.093 nan 8.280 nan 0.000 0.492 85 V N 1.386 121.318 119.914 0.030 0.000 2.343 85 V HA -0.258 2.775 4.120 -1.812 0.000 0.247 85 V C 1.948 177.989 176.094 -0.088 0.000 1.051 85 V CA 1.646 63.811 62.300 -0.225 0.000 1.036 85 V CB -0.370 31.140 31.823 -0.522 0.000 0.654 85 V HN 0.509 nan 8.190 nan 0.000 0.451 86 N N 0.069 118.736 118.700 -0.055 0.000 2.205 86 N HA -0.087 3.566 4.740 -1.812 0.000 0.186 86 N C 1.467 176.983 175.510 0.010 0.000 1.015 86 N CA 1.243 54.280 53.050 -0.022 0.000 0.862 86 N CB -0.228 38.241 38.487 -0.031 0.000 0.986 86 N HN 0.418 nan 8.380 nan 0.000 0.429 87 L N -0.733 120.499 121.223 0.016 0.000 2.607 87 L HA 0.212 3.464 4.340 -1.812 0.000 0.228 87 L C 0.905 177.795 176.870 0.034 0.000 1.123 87 L CA 0.003 54.841 54.840 -0.003 0.000 0.890 87 L CB -0.035 41.983 42.059 -0.069 0.000 1.103 87 L HN 0.137 nan 8.230 nan 0.000 0.468 88 G N 0.593 109.468 108.800 0.125 0.000 2.160 88 G HA2 -0.238 2.635 3.960 -1.812 0.000 0.244 88 G HA3 -0.238 2.635 3.960 -1.812 0.000 0.244 88 G C 0.152 175.199 174.900 0.245 0.000 1.022 88 G CA -0.020 45.211 45.100 0.220 0.000 0.741 88 G HN 0.088 nan 8.290 nan 0.000 0.508 89 V N 1.319 121.353 119.914 0.200 0.000 2.529 89 V HA 0.318 3.351 4.120 -1.812 0.000 0.292 89 V C 0.658 177.008 176.094 0.427 0.000 1.028 89 V CA 0.157 62.567 62.300 0.183 0.000 1.074 89 V CB 1.052 32.839 31.823 -0.061 0.000 0.958 89 V HN 0.319 nan 8.190 nan 0.000 0.481 90 K N 3.421 124.136 120.400 0.525 0.000 2.238 90 K HA 0.343 3.576 4.320 -1.812 0.000 0.239 90 K C 1.099 177.878 176.600 0.299 0.000 0.987 90 K CA -0.770 55.667 56.287 0.251 0.000 0.857 90 K CB 1.468 33.956 32.500 -0.020 0.000 1.154 90 K HN 0.659 nan 8.250 nan 0.000 0.439 91 E N 1.158 121.479 120.200 0.201 0.000 2.114 91 E HA -0.258 3.005 4.350 -1.812 0.000 0.199 91 E C 0.413 177.139 176.600 0.210 0.000 1.008 91 E CA 1.825 58.353 56.400 0.214 0.000 0.810 91 E CB 0.254 29.995 29.700 0.069 0.000 0.739 91 E HN 0.466 nan 8.360 nan 0.000 0.456 92 E N -0.898 119.328 120.200 0.043 0.000 2.478 92 E HA -0.099 3.163 4.350 -1.812 0.000 0.198 92 E C 1.244 177.813 176.600 -0.052 0.000 1.046 92 E CA 0.781 57.165 56.400 -0.027 0.000 0.870 92 E CB -0.086 29.543 29.700 -0.119 0.000 0.818 92 E HN 0.522 nan 8.360 nan 0.000 0.527 93 H N -1.895 117.214 119.070 0.064 0.000 2.512 93 H HA 0.031 3.501 4.556 -1.811 0.000 0.279 93 H C 0.892 176.177 175.328 -0.073 0.000 0.999 93 H CA 0.589 56.607 56.048 -0.050 0.000 1.283 93 H CB 0.139 29.825 29.762 -0.126 0.000 1.421 93 H HN 0.187 nan 8.280 nan 0.000 0.554 94 Y N 0.502 120.896 120.300 0.157 0.000 2.181 94 Y HA -0.119 3.336 4.550 -1.825 0.000 0.288 94 Y C -0.535 175.490 175.900 0.208 0.000 1.146 94 Y CA 0.888 59.103 58.100 0.191 0.000 1.164 94 Y CB -1.199 37.358 38.460 0.162 0.000 0.982 94 Y HN 0.265 nan 8.280 nan 0.000 0.515 95 P HA -0.148 nan 4.420 nan 0.000 0.220 95 P C 1.320 178.617 177.300 -0.005 0.000 1.148 95 P CA 1.525 64.709 63.100 0.141 0.000 0.803 95 P CB -0.062 31.698 31.700 0.099 0.000 0.782 96 I N -1.320 119.192 120.570 -0.096 0.000 2.163 96 I HA -0.191 2.891 4.170 -1.812 0.000 0.240 96 I C 2.197 178.170 176.117 -0.239 0.000 1.081 96 I CA 1.243 62.336 61.300 -0.345 0.000 1.353 96 I CB -0.810 36.869 38.000 -0.536 0.000 1.054 96 I HN -0.195 nan 8.210 nan 0.000 0.407 97 V N 1.181 121.036 119.914 -0.097 0.000 2.332 97 V HA -0.261 2.772 4.120 -1.812 0.000 0.248 97 V C 2.569 178.572 176.094 -0.152 0.000 1.055 97 V CA 2.300 64.621 62.300 0.035 0.000 1.038 97 V CB -1.431 30.447 31.823 0.092 0.000 0.651 97 V HN 0.604 nan 8.190 nan 0.000 0.450 98 G N -0.648 107.918 108.800 -0.389 0.000 2.418 98 G HA2 -0.198 2.675 3.960 -1.812 0.000 0.217 98 G HA3 -0.198 2.675 3.960 -1.812 0.000 0.217 98 G C 1.774 176.462 174.900 -0.354 0.000 1.158 98 G CA 1.014 45.592 45.100 -0.871 0.000 0.771 98 G HN 0.617 nan 8.290 nan 0.000 0.545 99 A N -0.070 122.651 122.820 -0.165 0.000 1.902 99 A HA -0.076 3.157 4.320 -1.812 0.000 0.217 99 A C 2.570 180.120 177.584 -0.056 0.000 1.181 99 A CA 1.839 53.832 52.037 -0.072 0.000 0.623 99 A CB -0.925 18.071 19.000 -0.008 0.000 0.818 99 A HN 0.431 nan 8.150 nan 0.000 0.443 100 C N -1.500 117.766 119.300 -0.057 0.000 2.457 100 C HA 0.041 3.413 4.460 -1.812 0.000 0.278 100 C C 2.506 177.535 174.990 0.064 0.000 1.309 100 C CA 0.883 59.873 59.018 -0.048 0.000 1.735 100 C CB -1.301 26.292 27.740 -0.244 0.000 1.992 100 C HN 0.667 nan 8.230 nan 0.000 0.493 101 L N 0.524 121.811 121.223 0.107 0.000 2.027 101 L HA -0.042 3.210 4.340 -1.812 0.000 0.206 101 L C 2.306 179.089 176.870 -0.146 0.000 1.074 101 L CA 1.855 56.665 54.840 -0.049 0.000 0.745 101 L CB -0.756 41.105 42.059 -0.330 0.000 0.898 101 L HN 0.177 nan 8.230 nan 0.000 0.433 102 L N -0.109 121.027 121.223 -0.146 0.000 2.083 102 L HA -0.237 3.016 4.340 -1.812 0.000 0.209 102 L C 2.550 179.374 176.870 -0.076 0.000 1.083 102 L CA 1.867 56.646 54.840 -0.101 0.000 0.752 102 L CB -1.083 40.945 42.059 -0.052 0.000 0.899 102 L HN 0.473 nan 8.230 nan 0.000 0.433 103 K N -0.003 120.361 120.400 -0.059 0.000 2.057 103 K HA -0.138 3.095 4.320 -1.812 0.000 0.206 103 K C 2.122 178.684 176.600 -0.062 0.000 1.050 103 K CA 1.305 57.563 56.287 -0.048 0.000 0.935 103 K CB 0.062 32.540 32.500 -0.036 0.000 0.715 103 K HN 0.211 nan 8.250 nan 0.000 0.439 104 A N 1.283 124.061 122.820 -0.069 0.000 1.908 104 A HA -0.145 3.087 4.320 -1.812 0.000 0.218 104 A C 2.080 179.596 177.584 -0.113 0.000 1.181 104 A CA 1.508 53.498 52.037 -0.079 0.000 0.627 104 A CB -0.577 18.390 19.000 -0.057 0.000 0.818 104 A HN 0.360 nan 8.150 nan 0.000 0.445 105 I N -0.866 119.609 120.570 -0.159 0.000 2.179 105 I HA -0.234 2.848 4.170 -1.812 0.000 0.242 105 I C 2.616 178.663 176.117 -0.116 0.000 1.088 105 I CA 1.388 62.568 61.300 -0.200 0.000 1.357 105 I CB -0.238 37.573 38.000 -0.315 0.000 1.051 105 I HN 0.203 nan 8.210 nan 0.000 0.409 106 K N 1.039 121.391 120.400 -0.080 0.000 2.063 106 K HA -0.188 3.045 4.320 -1.812 0.000 0.208 106 K C 1.815 178.390 176.600 -0.042 0.000 1.048 106 K CA 1.633 57.893 56.287 -0.044 0.000 0.928 106 K CB -0.416 32.067 32.500 -0.028 0.000 0.713 106 K HN 0.298 nan 8.250 nan 0.000 0.442 107 N N 0.644 119.315 118.700 -0.049 0.000 2.084 107 N HA -0.110 3.543 4.740 -1.812 0.000 0.190 107 N C 1.883 177.368 175.510 -0.042 0.000 1.030 107 N CA 1.045 54.070 53.050 -0.042 0.000 0.849 107 N CB -0.162 38.299 38.487 -0.044 0.000 1.012 107 N HN 0.194 nan 8.380 nan 0.000 0.423 108 L N -0.641 120.549 121.223 -0.055 0.000 2.253 108 L HA 0.118 3.370 4.340 -1.812 0.000 0.205 108 L C 1.464 178.306 176.870 -0.048 0.000 1.078 108 L CA 0.389 55.199 54.840 -0.051 0.000 0.805 108 L CB -0.110 41.913 42.059 -0.061 0.000 0.963 108 L HN 0.058 nan 8.230 nan 0.000 0.459 109 L N -0.647 120.540 121.223 -0.060 0.000 2.375 109 L HA 0.076 3.329 4.340 -1.812 0.000 0.215 109 L C 0.904 177.761 176.870 -0.022 0.000 1.108 109 L CA 0.594 55.407 54.840 -0.045 0.000 0.830 109 L CB -0.737 41.283 42.059 -0.065 0.000 0.959 109 L HN 0.314 nan 8.230 nan 0.000 0.457 110 N N 0.115 118.801 118.700 -0.024 0.000 2.686 110 N HA -0.153 3.500 4.740 -1.812 0.000 0.261 110 N C -2.212 173.300 175.510 0.003 0.000 1.001 110 N CA -0.400 52.644 53.050 -0.010 0.000 0.764 110 N CB -0.313 38.169 38.487 -0.008 0.000 0.898 110 N HN 0.180 nan 8.380 nan 0.000 0.544 111 P HA 0.152 nan 4.420 nan 0.000 0.277 111 P C -0.456 176.865 177.300 0.035 0.000 1.271 111 P CA -0.357 62.763 63.100 0.033 0.000 0.795 111 P CB 0.465 32.201 31.700 0.059 0.000 1.101 112 D N -0.843 119.583 120.400 0.042 0.000 2.398 112 D HA 0.016 3.569 4.640 -1.812 0.000 0.247 112 D C 0.879 177.206 176.300 0.045 0.000 1.227 112 D CA -0.195 53.827 54.000 0.036 0.000 0.980 112 D CB 0.212 41.031 40.800 0.031 0.000 1.106 112 D HN 0.214 nan 8.370 nan 0.000 0.493 113 E N -0.155 120.067 120.200 0.036 0.000 2.106 113 E HA -0.121 3.142 4.350 -1.812 0.000 0.192 113 E C 1.984 178.611 176.600 0.046 0.000 0.984 113 E CA 1.331 57.755 56.400 0.039 0.000 0.806 113 E CB -0.574 29.144 29.700 0.029 0.000 0.750 113 E HN 0.627 nan 8.360 nan 0.000 0.458 114 A N 0.805 123.648 122.820 0.038 0.000 1.933 114 A HA -0.160 3.072 4.320 -1.812 0.000 0.218 114 A C 2.438 180.051 177.584 0.049 0.000 1.175 114 A CA 2.035 54.092 52.037 0.033 0.000 0.628 114 A CB -0.800 18.212 19.000 0.021 0.000 0.814 114 A HN 0.223 nan 8.150 nan 0.000 0.444 115 T N 0.253 114.853 114.554 0.076 0.000 2.777 115 T HA -0.031 3.232 4.350 -1.812 0.000 0.266 115 T C 1.834 176.664 174.700 0.216 0.000 1.040 115 T CA 1.232 63.415 62.100 0.139 0.000 1.141 115 T CB -0.332 68.632 68.868 0.160 0.000 0.868 115 T HN 0.344 nan 8.240 nan 0.000 0.444 116 L N 0.594 121.914 121.223 0.162 0.000 2.012 116 L HA -0.152 3.101 4.340 -1.812 0.000 0.210 116 L C 2.699 179.665 176.870 0.159 0.000 1.073 116 L CA 1.320 56.260 54.840 0.166 0.000 0.748 116 L CB -0.391 41.724 42.059 0.094 0.000 0.891 116 L HN 0.165 nan 8.230 nan 0.000 0.431 117 K N 0.379 120.839 120.400 0.099 0.000 2.063 117 K HA -0.159 3.073 4.320 -1.812 0.000 0.208 117 K C 1.962 178.596 176.600 0.057 0.000 1.048 117 K CA 1.672 58.002 56.287 0.071 0.000 0.928 117 K CB -0.401 32.124 32.500 0.042 0.000 0.713 117 K HN 0.279 nan 8.250 nan 0.000 0.442 118 A N -0.815 122.020 122.820 0.026 0.000 1.933 118 A HA -0.126 3.106 4.320 -1.812 0.000 0.218 118 A C 2.102 179.606 177.584 -0.132 0.000 1.175 118 A CA 1.458 53.446 52.037 -0.082 0.000 0.628 118 A CB -1.001 17.911 19.000 -0.148 0.000 0.814 118 A HN 0.550 nan 8.150 nan 0.000 0.444 119 W N 0.235 121.554 121.300 0.032 0.000 2.436 119 W HA -0.010 3.557 4.660 -1.822 0.000 0.284 119 W C 2.293 178.861 176.519 0.083 0.000 1.225 119 W CA 1.101 58.475 57.345 0.049 0.000 1.271 119 W CB 0.030 29.507 29.460 0.028 0.000 1.114 119 W HN 0.443 nan 8.180 nan 0.000 0.559 120 E N -0.169 120.188 120.200 0.261 0.000 2.051 120 E HA -0.216 3.047 4.350 -1.812 0.000 0.192 120 E C 2.063 178.771 176.600 0.180 0.000 0.991 120 E CA 1.716 58.239 56.400 0.205 0.000 0.799 120 E CB -0.587 29.193 29.700 0.134 0.000 0.748 120 E HN 0.087 nan 8.360 nan 0.000 0.449 121 V N 1.495 121.470 119.914 0.101 0.000 2.295 121 V HA -0.269 2.764 4.120 -1.812 0.000 0.246 121 V C 2.366 178.483 176.094 0.038 0.000 1.049 121 V CA 1.875 64.207 62.300 0.053 0.000 1.024 121 V CB -0.762 31.063 31.823 0.004 0.000 0.648 121 V HN 0.314 nan 8.190 nan 0.000 0.447 122 A N -0.865 121.952 122.820 -0.006 0.000 1.877 122 A HA -0.290 2.942 4.320 -1.812 0.000 0.216 122 A C 2.180 179.805 177.584 0.069 0.000 1.186 122 A CA 2.196 54.202 52.037 -0.051 0.000 0.620 122 A CB -0.863 17.981 19.000 -0.259 0.000 0.822 122 A HN 0.641 nan 8.150 nan 0.000 0.443 123 Y N 0.899 121.273 120.300 0.124 0.000 2.165 123 Y HA -0.121 3.340 4.550 -1.815 0.000 0.286 123 Y C 2.456 178.428 175.900 0.121 0.000 1.155 123 Y CA 1.538 59.735 58.100 0.162 0.000 1.164 123 Y CB -0.762 37.810 38.460 0.185 0.000 0.978 123 Y HN 0.238 nan 8.280 nan 0.000 0.513 124 G N 0.028 108.895 108.800 0.111 0.000 2.440 124 G HA2 -0.290 2.583 3.960 -1.812 0.000 0.218 124 G HA3 -0.290 2.583 3.960 -1.812 0.000 0.218 124 G C 1.680 176.543 174.900 -0.060 0.000 1.154 124 G CA 1.165 46.282 45.100 0.028 0.000 0.767 124 G HN 0.406 nan 8.290 nan 0.000 0.552 125 K N -0.216 120.162 120.400 -0.036 0.000 2.057 125 K HA 0.114 3.346 4.320 -1.812 0.000 0.206 125 K C 2.439 179.033 176.600 -0.011 0.000 1.050 125 K CA 0.758 57.031 56.287 -0.023 0.000 0.935 125 K CB -0.178 32.305 32.500 -0.028 0.000 0.715 125 K HN 0.322 nan 8.250 nan 0.000 0.439 126 I N 1.045 121.584 120.570 -0.052 0.000 2.252 126 I HA -0.262 2.821 4.170 -1.812 0.000 0.245 126 I C 2.512 178.657 176.117 0.047 0.000 1.102 126 I CA 1.040 62.363 61.300 0.038 0.000 1.385 126 I CB -0.366 37.641 38.000 0.012 0.000 1.064 126 I HN 0.139 nan 8.210 nan 0.000 0.414 127 A N 0.855 123.498 122.820 -0.295 0.000 1.908 127 A HA -0.286 2.947 4.320 -1.812 0.000 0.218 127 A C 2.392 179.838 177.584 -0.230 0.000 1.181 127 A CA 2.112 53.947 52.037 -0.336 0.000 0.627 127 A CB -0.599 18.125 19.000 -0.460 0.000 0.818 127 A HN 0.386 nan 8.150 nan 0.000 0.445 128 K N -1.679 118.657 120.400 -0.108 0.000 2.063 128 K HA -0.186 3.047 4.320 -1.812 0.000 0.208 128 K C 1.804 178.416 176.600 0.019 0.000 1.048 128 K CA 1.706 57.961 56.287 -0.054 0.000 0.928 128 K CB -0.354 32.144 32.500 -0.004 0.000 0.713 128 K HN 0.362 nan 8.250 nan 0.000 0.442 129 F N 0.705 120.635 119.950 -0.035 0.000 2.095 129 F HA -0.217 3.208 4.527 -1.837 0.000 0.298 129 F C 1.675 177.461 175.800 -0.022 0.000 1.104 129 F CA 1.559 59.549 58.000 -0.017 0.000 1.232 129 F CB -0.376 38.630 39.000 0.010 0.000 0.987 129 F HN 0.055 nan 8.300 nan 0.000 0.475 130 Y N 0.074 120.357 120.300 -0.027 0.000 2.163 130 Y HA -0.190 3.251 4.550 -1.848 0.000 0.288 130 Y C 2.441 178.227 175.900 -0.189 0.000 1.136 130 Y CA 1.877 59.936 58.100 -0.069 0.000 1.147 130 Y CB -0.756 37.764 38.460 0.099 0.000 0.987 130 Y HN 0.012 nan 8.280 nan 0.000 0.509 131 I N -0.113 120.334 120.570 -0.206 0.000 2.208 131 I HA -0.348 2.734 4.170 -1.812 0.000 0.245 131 I C 1.812 177.875 176.117 -0.089 0.000 1.097 131 I CA 1.631 62.804 61.300 -0.211 0.000 1.363 131 I CB -0.343 37.479 38.000 -0.296 0.000 1.051 131 I HN 0.202 nan 8.210 nan 0.000 0.413 132 D N 0.712 121.036 120.400 -0.127 0.000 2.144 132 D HA -0.110 3.443 4.640 -1.812 0.000 0.200 132 D C 2.257 178.471 176.300 -0.144 0.000 0.978 132 D CA 1.264 55.193 54.000 -0.120 0.000 0.833 132 D CB -0.149 40.570 40.800 -0.134 0.000 0.961 132 D HN 0.340 nan 8.370 nan 0.000 0.470 133 I N 0.895 121.324 120.570 -0.235 0.000 2.252 133 I HA -0.219 2.863 4.170 -1.812 0.000 0.245 133 I C 2.161 178.209 176.117 -0.115 0.000 1.102 133 I CA 1.105 62.265 61.300 -0.233 0.000 1.385 133 I CB -0.113 37.663 38.000 -0.373 0.000 1.064 133 I HN -0.032 nan 8.210 nan 0.000 0.414 134 E N 0.698 120.872 120.200 -0.044 0.000 2.106 134 E HA -0.219 3.043 4.350 -1.812 0.000 0.192 134 E C 2.144 178.813 176.600 0.115 0.000 0.984 134 E CA 0.982 57.398 56.400 0.027 0.000 0.806 134 E CB 0.022 29.823 29.700 0.169 0.000 0.750 134 E HN 0.359 nan 8.360 nan 0.000 0.458 135 K N 0.940 121.420 120.400 0.134 0.000 2.063 135 K HA -0.166 3.067 4.320 -1.812 0.000 0.208 135 K C 2.065 178.732 176.600 0.112 0.000 1.048 135 K CA 1.192 57.579 56.287 0.166 0.000 0.928 135 K CB -0.003 32.538 32.500 0.068 0.000 0.713 135 K HN -0.014 nan 8.250 nan 0.000 0.442 136 K N 0.720 121.136 120.400 0.026 0.000 2.063 136 K HA -0.123 3.110 4.320 -1.812 0.000 0.208 136 K C 2.149 178.748 176.600 -0.002 0.000 1.048 136 K CA 1.111 57.398 56.287 -0.001 0.000 0.928 136 K CB -0.142 32.333 32.500 -0.043 0.000 0.713 136 K HN 0.127 nan 8.250 nan 0.000 0.442 137 L N -0.263 120.936 121.223 -0.040 0.000 2.046 137 L HA -0.218 3.034 4.340 -1.812 0.000 0.208 137 L C 2.311 179.142 176.870 -0.064 0.000 1.077 137 L CA 1.356 56.139 54.840 -0.095 0.000 0.747 137 L CB -0.417 41.526 42.059 -0.194 0.000 0.896 137 L HN 0.187 nan 8.230 nan 0.000 0.432 138 Y N 0.067 120.371 120.300 0.005 0.000 2.242 138 Y HA -0.226 3.241 4.550 -1.806 0.000 0.291 138 Y C 2.257 178.159 175.900 0.003 0.000 1.137 138 Y CA 1.228 59.334 58.100 0.011 0.000 1.181 138 Y CB -0.189 38.283 38.460 0.020 0.000 0.989 138 Y HN 0.263 nan 8.280 nan 0.000 0.527 139 D N -1.070 119.423 120.400 0.155 0.000 2.367 139 D HA 0.027 3.579 4.640 -1.812 0.000 0.207 139 D C 0.622 176.948 176.300 0.044 0.000 1.034 139 D CA 0.426 54.477 54.000 0.084 0.000 0.861 139 D CB 0.293 41.129 40.800 0.061 0.000 0.943 139 D HN 0.090 nan 8.370 nan 0.000 0.515 140 K N 0.000 120.417 120.400 0.029 0.000 2.780 140 K HA 0.000 3.233 4.320 -1.812 0.000 0.191 140 K CA 0.000 56.291 56.287 0.007 0.000 0.838 140 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 140 K HN 0.000 nan 8.250 nan 0.000 0.543