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 2d6c_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.049 176.094 -0.076 0.000 1.182 1 V CA 0.000 62.302 62.300 0.004 0.000 1.235 1 V CB 0.000 31.848 31.823 0.041 0.000 1.184 2 L N 1.966 123.120 121.223 -0.115 0.000 2.333 2 L HA 0.912 5.234 4.340 -0.031 0.000 0.269 2 L C 0.689 177.454 176.870 -0.175 0.000 1.010 2 L CA 0.098 54.689 54.840 -0.415 0.000 0.818 2 L CB 2.040 43.294 42.059 -1.341 0.000 1.306 2 L HN 1.124 nan 8.230 nan 0.000 0.430 3 S N -0.537 115.058 115.700 -0.174 0.000 2.707 3 S HA 0.338 4.790 4.470 -0.031 0.000 0.276 3 S C 0.813 175.506 174.600 0.155 0.000 1.179 3 S CA -0.403 57.813 58.200 0.026 0.000 0.992 3 S CB 1.211 64.408 63.200 -0.005 0.000 1.030 3 S HN 0.596 nan 8.310 nan 0.000 0.554 4 E N 1.012 121.338 120.200 0.209 0.000 2.153 4 E HA 0.008 4.339 4.350 -0.031 0.000 0.194 4 E C 1.920 178.624 176.600 0.174 0.000 0.988 4 E CA 1.772 58.320 56.400 0.247 0.000 0.811 4 E CB -1.068 28.719 29.700 0.145 0.000 0.746 4 E HN 0.825 nan 8.360 nan 0.000 0.466 5 G N 0.220 109.070 108.800 0.084 0.000 2.404 5 G HA2 -0.257 3.684 3.960 -0.031 0.000 0.215 5 G HA3 -0.257 3.684 3.960 -0.031 0.000 0.215 5 G C 1.410 176.324 174.900 0.023 0.000 1.174 5 G CA 0.728 45.854 45.100 0.043 0.000 0.780 5 G HN 0.332 nan 8.290 nan 0.000 0.537 6 E N -0.271 119.898 120.200 -0.052 0.000 2.077 6 E HA -0.158 4.174 4.350 -0.031 0.000 0.193 6 E C 2.199 178.729 176.600 -0.117 0.000 0.989 6 E CA 0.935 57.243 56.400 -0.154 0.000 0.800 6 E CB -0.229 29.277 29.700 -0.323 0.000 0.746 6 E HN 0.718 nan 8.360 nan 0.000 0.452 7 W N 1.214 122.527 121.300 0.023 0.000 2.374 7 W HA -0.152 4.490 4.660 -0.032 0.000 0.288 7 W C 2.647 179.192 176.519 0.044 0.000 1.218 7 W CA 0.288 57.648 57.345 0.026 0.000 1.245 7 W CB 0.049 29.517 29.460 0.014 0.000 1.126 7 W HN 0.118 nan 8.180 nan 0.000 0.545 8 Q N 1.038 120.989 119.800 0.251 0.000 2.079 8 Q HA -0.174 4.147 4.340 -0.031 0.000 0.200 8 Q C 1.985 178.089 176.000 0.172 0.000 0.974 8 Q CA 1.606 57.512 55.803 0.173 0.000 0.840 8 Q CB -0.687 28.110 28.738 0.099 0.000 0.898 8 Q HN 0.394 nan 8.270 nan 0.000 0.430 9 L N -0.148 121.157 121.223 0.136 0.000 1.994 9 L HA -0.195 4.127 4.340 -0.031 0.000 0.208 9 L C 2.614 179.618 176.870 0.224 0.000 1.071 9 L CA 1.201 56.132 54.840 0.153 0.000 0.745 9 L CB -0.671 41.434 42.059 0.077 0.000 0.892 9 L HN 0.032 nan 8.230 nan 0.000 0.431 10 V N 0.145 120.181 119.914 0.204 0.000 2.343 10 V HA -0.283 3.818 4.120 -0.031 0.000 0.247 10 V C 2.353 178.617 176.094 0.283 0.000 1.051 10 V CA 1.644 64.092 62.300 0.247 0.000 1.036 10 V CB -0.438 31.511 31.823 0.210 0.000 0.654 10 V HN 0.364 nan 8.190 nan 0.000 0.451 11 L N -0.702 120.682 121.223 0.270 0.000 2.217 11 L HA -0.131 4.191 4.340 -0.031 0.000 0.211 11 L C 2.554 179.567 176.870 0.239 0.000 1.107 11 L CA 1.465 56.450 54.840 0.241 0.000 0.783 11 L CB -0.740 41.435 42.059 0.193 0.000 0.919 11 L HN 0.435 nan 8.230 nan 0.000 0.442 12 H N -0.077 119.074 119.070 0.135 0.000 2.389 12 H HA -0.098 4.440 4.556 -0.030 0.000 0.299 12 H C 2.010 177.375 175.328 0.061 0.000 1.081 12 H CA 1.552 57.652 56.048 0.086 0.000 1.345 12 H CB 0.064 29.872 29.762 0.077 0.000 1.393 12 H HN -0.010 nan 8.280 nan 0.000 0.520 13 V N -0.201 119.757 119.914 0.072 0.000 2.270 13 V HA -0.239 3.862 4.120 -0.031 0.000 0.245 13 V C 2.407 178.423 176.094 -0.130 0.000 1.043 13 V CA 1.749 64.024 62.300 -0.042 0.000 1.014 13 V CB -0.843 31.091 31.823 0.185 0.000 0.645 13 V HN 0.598 nan 8.190 nan 0.000 0.447 14 W N 0.787 122.013 121.300 -0.124 0.000 2.350 14 W HA -0.242 4.399 4.660 -0.031 0.000 0.289 14 W C 2.502 178.906 176.519 -0.191 0.000 1.215 14 W CA 1.931 59.189 57.345 -0.145 0.000 1.236 14 W CB -0.167 29.256 29.460 -0.062 0.000 1.130 14 W HN 0.345 nan 8.180 nan 0.000 0.541 15 A N 0.465 123.267 122.820 -0.030 0.000 1.978 15 A HA -0.238 4.064 4.320 -0.031 0.000 0.220 15 A C 1.998 179.431 177.584 -0.252 0.000 1.170 15 A CA 1.841 53.820 52.037 -0.097 0.000 0.636 15 A CB -0.652 18.311 19.000 -0.062 0.000 0.810 15 A HN 0.279 nan 8.150 nan 0.000 0.448 16 K N -0.543 119.619 120.400 -0.396 0.000 2.103 16 K HA 0.003 4.305 4.320 -0.031 0.000 0.204 16 K C 1.890 178.128 176.600 -0.603 0.000 1.052 16 K CA 1.142 57.144 56.287 -0.476 0.000 0.945 16 K CB -0.257 31.808 32.500 -0.725 0.000 0.722 16 K HN 0.346 nan 8.250 nan 0.000 0.443 17 V N 2.274 121.679 119.914 -0.848 0.000 2.295 17 V HA -0.217 3.885 4.120 -0.031 0.000 0.246 17 V C 1.901 177.429 176.094 -0.943 0.000 1.049 17 V CA 1.762 63.261 62.300 -1.335 0.000 1.024 17 V CB -0.428 30.513 31.823 -1.470 0.000 0.648 17 V HN 0.334 nan 8.190 nan 0.000 0.447 18 E N 0.536 120.365 120.200 -0.618 0.000 2.409 18 E HA -0.096 4.236 4.350 -0.031 0.000 0.198 18 E C 2.107 178.584 176.600 -0.206 0.000 1.024 18 E CA 0.975 57.189 56.400 -0.310 0.000 0.861 18 E CB -0.228 29.395 29.700 -0.129 0.000 0.788 18 E HN 0.612 nan 8.360 nan 0.000 0.521 19 A N 1.600 124.278 122.820 -0.236 0.000 2.168 19 A HA -0.115 4.186 4.320 -0.031 0.000 0.215 19 A C 0.941 178.480 177.584 -0.074 0.000 1.152 19 A CA 1.063 53.025 52.037 -0.124 0.000 0.716 19 A CB 0.191 19.125 19.000 -0.111 0.000 0.794 19 A HN 0.130 nan 8.150 nan 0.000 0.465 20 D N -1.468 118.869 120.400 -0.106 0.000 3.407 20 D HA 0.162 4.784 4.640 -0.031 0.000 0.291 20 D C 0.880 177.217 176.300 0.061 0.000 1.309 20 D CA 0.410 54.430 54.000 0.034 0.000 0.747 20 D CB -0.035 40.868 40.800 0.172 0.000 1.343 20 D HN 0.040 nan 8.370 nan 0.000 0.631 21 V N -0.440 119.435 119.914 -0.064 0.000 2.287 21 V HA -0.145 3.957 4.120 -0.031 0.000 0.248 21 V C 2.520 178.629 176.094 0.025 0.000 1.053 21 V CA 1.830 64.092 62.300 -0.063 0.000 1.027 21 V CB -1.394 30.400 31.823 -0.049 0.000 0.646 21 V HN 0.340 nan 8.190 nan 0.000 0.447 22 A N 1.521 124.357 122.820 0.027 0.000 1.892 22 A HA -0.084 4.217 4.320 -0.031 0.000 0.218 22 A C 2.421 180.017 177.584 0.021 0.000 1.188 22 A CA 2.599 54.652 52.037 0.026 0.000 0.631 22 A CB -1.602 17.408 19.000 0.017 0.000 0.822 22 A HN 0.740 nan 8.150 nan 0.000 0.447 23 G N -1.648 107.171 108.800 0.032 0.000 2.404 23 G HA2 -0.175 3.766 3.960 -0.031 0.000 0.215 23 G HA3 -0.175 3.766 3.960 -0.031 0.000 0.215 23 G C 1.373 176.235 174.900 -0.063 0.000 1.174 23 G CA 1.201 46.288 45.100 -0.022 0.000 0.780 23 G HN 0.679 nan 8.290 nan 0.000 0.537 24 H N 0.243 119.252 119.070 -0.102 0.000 2.423 24 H HA 0.048 4.586 4.556 -0.030 0.000 0.297 24 H C 2.756 178.017 175.328 -0.112 0.000 1.075 24 H CA 1.137 57.106 56.048 -0.131 0.000 1.342 24 H CB -0.279 29.365 29.762 -0.198 0.000 1.395 24 H HN 0.358 nan 8.280 nan 0.000 0.530 25 G N -0.015 108.808 108.800 0.038 0.000 2.402 25 G HA2 -0.239 3.702 3.960 -0.031 0.000 0.216 25 G HA3 -0.239 3.702 3.960 -0.031 0.000 0.216 25 G C 1.507 176.390 174.900 -0.028 0.000 1.162 25 G CA 0.461 45.569 45.100 0.013 0.000 0.777 25 G HN 0.382 nan 8.290 nan 0.000 0.539 26 Q N 0.166 119.944 119.800 -0.038 0.000 2.020 26 Q HA -0.112 4.209 4.340 -0.031 0.000 0.202 26 Q C 2.332 178.277 176.000 -0.093 0.000 0.982 26 Q CA 1.465 57.230 55.803 -0.063 0.000 0.838 26 Q CB -0.129 28.573 28.738 -0.060 0.000 0.899 26 Q HN 0.346 nan 8.270 nan 0.000 0.423 27 D N 0.601 120.940 120.400 -0.101 0.000 2.116 27 D HA -0.178 4.444 4.640 -0.031 0.000 0.193 27 D C 1.899 178.139 176.300 -0.100 0.000 0.998 27 D CA 1.172 55.108 54.000 -0.107 0.000 0.836 27 D CB -0.269 40.446 40.800 -0.142 0.000 0.951 27 D HN 0.276 nan 8.370 nan 0.000 0.449 28 I N 0.461 120.975 120.570 -0.093 0.000 2.252 28 I HA -0.210 3.941 4.170 -0.031 0.000 0.245 28 I C 2.508 178.505 176.117 -0.200 0.000 1.102 28 I CA 0.647 61.892 61.300 -0.092 0.000 1.385 28 I CB -0.152 37.823 38.000 -0.042 0.000 1.064 28 I HN -0.023 nan 8.210 nan 0.000 0.414 29 L N 0.352 121.416 121.223 -0.266 0.000 2.056 29 L HA -0.180 4.141 4.340 -0.031 0.000 0.207 29 L C 2.547 178.967 176.870 -0.749 0.000 1.078 29 L CA 1.431 55.911 54.840 -0.599 0.000 0.749 29 L CB -0.394 41.413 42.059 -0.419 0.000 0.901 29 L HN 0.210 nan 8.230 nan 0.000 0.433 30 I N -0.260 120.128 120.570 -0.304 0.000 2.286 30 I HA -0.288 3.864 4.170 -0.031 0.000 0.248 30 I C 2.773 178.799 176.117 -0.153 0.000 1.115 30 I CA 0.937 62.159 61.300 -0.130 0.000 1.392 30 I CB -0.265 37.688 38.000 -0.078 0.000 1.065 30 I HN 0.244 nan 8.210 nan 0.000 0.418 31 R N 1.529 121.924 120.500 -0.175 0.000 2.092 31 R HA -0.169 4.153 4.340 -0.031 0.000 0.231 31 R C 2.091 178.278 176.300 -0.189 0.000 1.119 31 R CA 1.517 57.525 56.100 -0.153 0.000 0.970 31 R CB -0.757 29.490 30.300 -0.089 0.000 0.864 31 R HN 0.301 nan 8.270 nan 0.000 0.440 32 L N -0.394 120.670 121.223 -0.264 0.000 2.056 32 L HA 0.026 4.348 4.340 -0.031 0.000 0.207 32 L C 1.653 178.437 176.870 -0.143 0.000 1.078 32 L CA 1.683 56.390 54.840 -0.222 0.000 0.749 32 L CB -0.531 41.310 42.059 -0.363 0.000 0.901 32 L HN 0.109 nan 8.230 nan 0.000 0.433 33 F N 0.215 120.124 119.950 -0.069 0.000 2.186 33 F HA -0.087 4.422 4.527 -0.030 0.000 0.299 33 F C 2.472 178.197 175.800 -0.125 0.000 1.090 33 F CA 1.091 59.040 58.000 -0.085 0.000 1.307 33 F CB -1.052 37.885 39.000 -0.105 0.000 1.019 33 F HN 0.056 nan 8.300 nan 0.000 0.489 34 K N -0.017 120.393 120.400 0.017 0.000 2.025 34 K HA -0.108 4.193 4.320 -0.031 0.000 0.207 34 K C 2.285 178.771 176.600 -0.190 0.000 1.049 34 K CA 1.619 57.860 56.287 -0.077 0.000 0.933 34 K CB -0.335 32.106 32.500 -0.098 0.000 0.714 34 K HN 0.093 nan 8.250 nan 0.000 0.438 35 S N -0.143 115.371 115.700 -0.309 0.000 2.383 35 S HA -0.083 4.368 4.470 -0.031 0.000 0.227 35 S C 0.404 174.430 174.600 -0.956 0.000 1.026 35 S CA 0.906 58.729 58.200 -0.628 0.000 0.981 35 S CB -0.088 62.675 63.200 -0.729 0.000 0.818 35 S HN 0.333 nan 8.310 nan 0.000 0.472 36 H N -0.743 118.162 119.070 -0.274 0.000 2.488 36 H HA 0.255 4.794 4.556 -0.029 0.000 0.237 36 H C -2.434 172.810 175.328 -0.140 0.000 1.395 36 H CA -1.698 54.141 56.048 -0.348 0.000 1.491 36 H CB 0.690 29.992 29.762 -0.767 0.000 1.567 36 H HN 0.129 nan 8.280 nan 0.000 0.508 37 P HA -0.264 nan 4.420 nan 0.000 0.217 37 P C 1.884 179.228 177.300 0.073 0.000 1.148 37 P CA 1.495 64.620 63.100 0.041 0.000 0.834 37 P CB 0.406 32.108 31.700 0.003 0.000 0.783 38 E N -0.218 120.027 120.200 0.075 0.000 2.130 38 E HA -0.233 4.098 4.350 -0.031 0.000 0.196 38 E C 1.595 178.295 176.600 0.167 0.000 0.998 38 E CA 2.364 58.843 56.400 0.131 0.000 0.806 38 E CB -1.832 27.977 29.700 0.182 0.000 0.738 38 E HN 0.330 nan 8.360 nan 0.000 0.459 39 T N -0.398 114.188 114.554 0.053 0.000 2.962 39 T HA -0.110 4.221 4.350 -0.031 0.000 0.270 39 T C 1.986 176.917 174.700 0.386 0.000 1.088 39 T CA 1.001 63.172 62.100 0.119 0.000 1.127 39 T CB -0.352 68.496 68.868 -0.034 0.000 0.883 39 T HN 0.117 nan 8.240 nan 0.000 0.493 40 L N 1.625 122.987 121.223 0.232 0.000 2.042 40 L HA 0.013 4.335 4.340 -0.031 0.000 0.210 40 L C 2.564 179.508 176.870 0.122 0.000 1.076 40 L CA 1.938 56.722 54.840 -0.093 0.000 0.749 40 L CB -1.006 40.906 42.059 -0.245 0.000 0.893 40 L HN 0.382 nan 8.230 nan 0.000 0.432 41 E N -0.606 119.688 120.200 0.157 0.000 2.147 41 E HA -0.266 4.065 4.350 -0.031 0.000 0.199 41 E C 1.583 178.282 176.600 0.166 0.000 1.005 41 E CA 1.124 57.617 56.400 0.154 0.000 0.810 41 E CB 0.046 29.839 29.700 0.156 0.000 0.736 41 E HN 0.319 nan 8.360 nan 0.000 0.460 42 K N -0.033 120.505 120.400 0.230 0.000 2.589 42 K HA -0.088 4.214 4.320 -0.031 0.000 0.195 42 K C -0.340 176.118 176.600 -0.237 0.000 1.040 42 K CA 0.638 56.967 56.287 0.070 0.000 0.950 42 K CB -0.327 32.264 32.500 0.150 0.000 0.781 42 K HN 0.068 nan 8.250 nan 0.000 0.486 43 F N 0.242 120.144 119.950 -0.081 0.000 2.477 43 F HA 0.176 4.686 4.527 -0.028 0.000 0.335 43 F C 0.985 176.619 175.800 -0.276 0.000 1.130 43 F CA -1.041 56.780 58.000 -0.298 0.000 0.948 43 F CB 1.711 40.386 39.000 -0.542 0.000 1.154 43 F HN -0.186 nan 8.300 nan 0.000 0.439 44 D N 1.519 121.845 120.400 -0.124 0.000 2.234 44 D HA -0.052 4.569 4.640 -0.031 0.000 0.205 44 D C 1.801 178.086 176.300 -0.025 0.000 0.962 44 D CA 0.928 54.900 54.000 -0.047 0.000 0.855 44 D CB 0.020 40.799 40.800 -0.036 0.000 0.951 44 D HN 0.395 nan 8.370 nan 0.000 0.500 45 R N 0.112 120.511 120.500 -0.168 0.000 2.316 45 R HA 0.033 4.354 4.340 -0.031 0.000 0.202 45 R C 0.099 176.558 176.300 0.266 0.000 1.029 45 R CA 0.376 56.467 56.100 -0.015 0.000 1.018 45 R CB -0.367 29.873 30.300 -0.100 0.000 0.888 45 R HN 0.092 nan 8.270 nan 0.000 0.471 46 F N 0.062 120.094 119.950 0.136 0.000 2.532 46 F HA 0.409 4.924 4.527 -0.020 0.000 0.313 46 F C 0.506 176.311 175.800 0.009 0.000 1.301 46 F CA -1.565 56.400 58.000 -0.058 0.000 1.154 46 F CB 0.352 39.235 39.000 -0.194 0.000 1.335 46 F HN -0.173 nan 8.300 nan 0.000 0.542 47 K N 0.322 120.932 120.400 0.350 0.000 2.440 47 K HA 0.107 4.408 4.320 -0.031 0.000 0.206 47 K C 0.945 177.714 176.600 0.281 0.000 1.025 47 K CA 0.192 56.622 56.287 0.239 0.000 1.135 47 K CB 0.195 32.803 32.500 0.180 0.000 0.856 47 K HN 0.484 nan 8.250 nan 0.000 0.502 48 H N -2.526 116.589 119.070 0.075 0.000 3.678 48 H HA 0.092 4.633 4.556 -0.025 0.000 0.246 48 H C 0.095 175.431 175.328 0.013 0.000 1.016 48 H CA -0.511 55.561 56.048 0.041 0.000 1.104 48 H CB -0.172 29.616 29.762 0.044 0.000 1.449 48 H HN -0.094 nan 8.280 nan 0.000 0.606 49 L N 3.511 124.477 121.223 -0.429 0.000 2.638 49 L HA 0.059 4.381 4.340 -0.031 0.000 0.273 49 L C 1.192 177.948 176.870 -0.189 0.000 1.147 49 L CA 0.632 55.267 54.840 -0.342 0.000 0.941 49 L CB 0.445 42.214 42.059 -0.485 0.000 1.251 49 L HN 0.237 nan 8.230 nan 0.000 0.479 50 K N 0.770 121.103 120.400 -0.112 0.000 2.214 50 K HA 0.139 4.441 4.320 -0.031 0.000 0.210 50 K C 0.857 177.415 176.600 -0.070 0.000 1.036 50 K CA 0.625 56.869 56.287 -0.071 0.000 0.958 50 K CB -0.056 32.425 32.500 -0.032 0.000 0.973 50 K HN 0.678 nan 8.250 nan 0.000 0.466 51 T N -0.318 114.200 114.554 -0.060 0.000 2.701 51 T HA 0.016 4.348 4.350 -0.031 0.000 0.303 51 T C 1.135 175.795 174.700 -0.067 0.000 1.030 51 T CA -0.242 61.825 62.100 -0.053 0.000 1.010 51 T CB 1.256 70.099 68.868 -0.042 0.000 1.007 51 T HN 0.214 nan 8.240 nan 0.000 0.532 52 E N 0.147 120.313 120.200 -0.056 0.000 2.112 52 E HA -0.023 4.308 4.350 -0.031 0.000 0.190 52 E C 2.429 178.991 176.600 -0.064 0.000 0.979 52 E CA 0.769 57.134 56.400 -0.059 0.000 0.814 52 E CB -0.499 29.171 29.700 -0.050 0.000 0.762 52 E HN 0.801 nan 8.360 nan 0.000 0.460 53 A N 1.231 124.019 122.820 -0.055 0.000 1.940 53 A HA -0.246 4.055 4.320 -0.031 0.000 0.219 53 A C 1.893 179.441 177.584 -0.060 0.000 1.176 53 A CA 1.679 53.685 52.037 -0.050 0.000 0.631 53 A CB -0.495 18.482 19.000 -0.038 0.000 0.814 53 A HN 0.291 nan 8.150 nan 0.000 0.446 54 E N -0.924 119.234 120.200 -0.069 0.000 2.077 54 E HA -0.170 4.162 4.350 -0.031 0.000 0.193 54 E C 2.062 178.583 176.600 -0.131 0.000 0.989 54 E CA 1.407 57.755 56.400 -0.086 0.000 0.800 54 E CB -0.221 29.422 29.700 -0.095 0.000 0.746 54 E HN 0.675 nan 8.360 nan 0.000 0.452 55 M N 0.285 119.795 119.600 -0.150 0.000 2.175 55 M HA -0.152 4.310 4.480 -0.031 0.000 0.264 55 M C 2.219 178.438 176.300 -0.135 0.000 1.063 55 M CA 1.100 56.286 55.300 -0.189 0.000 1.119 55 M CB 0.040 32.554 32.600 -0.143 0.000 1.377 55 M HN -0.150 nan 8.290 nan 0.000 0.415 56 K N 0.597 120.941 120.400 -0.094 0.000 2.211 56 K HA -0.022 4.280 4.320 -0.031 0.000 0.203 56 K C 1.586 178.149 176.600 -0.060 0.000 1.050 56 K CA 1.502 57.746 56.287 -0.071 0.000 0.945 56 K CB -0.099 32.365 32.500 -0.059 0.000 0.732 56 K HN 0.277 nan 8.250 nan 0.000 0.451 57 A N -0.527 122.257 122.820 -0.060 0.000 2.095 57 A HA 0.124 4.425 4.320 -0.031 0.000 0.212 57 A C 0.859 178.422 177.584 -0.035 0.000 1.162 57 A CA 0.258 52.271 52.037 -0.039 0.000 0.753 57 A CB -0.185 18.798 19.000 -0.028 0.000 0.840 57 A HN 0.232 nan 8.150 nan 0.000 0.468 58 S N 0.478 116.139 115.700 -0.066 0.000 2.571 58 S HA 0.025 4.476 4.470 -0.031 0.000 0.297 58 S C 1.090 175.683 174.600 -0.012 0.000 1.234 58 S CA 0.284 58.455 58.200 -0.049 0.000 1.120 58 S CB 0.405 63.507 63.200 -0.163 0.000 0.923 58 S HN 0.476 nan 8.310 nan 0.000 0.504 59 E N 4.139 124.354 120.200 0.024 0.000 2.077 59 E HA -0.123 4.209 4.350 -0.031 0.000 0.193 59 E C 1.208 177.825 176.600 0.028 0.000 0.989 59 E CA 1.879 58.292 56.400 0.022 0.000 0.800 59 E CB -0.108 29.608 29.700 0.027 0.000 0.746 59 E HN 0.773 nan 8.360 nan 0.000 0.452 60 D N 0.015 120.460 120.400 0.075 0.000 2.087 60 D HA -0.173 4.448 4.640 -0.031 0.000 0.192 60 D C 1.851 178.218 176.300 0.112 0.000 0.993 60 D CA 0.773 54.813 54.000 0.067 0.000 0.828 60 D CB -0.447 40.512 40.800 0.264 0.000 0.968 60 D HN 0.154 nan 8.370 nan 0.000 0.448 61 L N 1.218 122.557 121.223 0.193 0.000 2.064 61 L HA -0.239 4.082 4.340 -0.031 0.000 0.216 61 L C 2.055 178.976 176.870 0.085 0.000 1.077 61 L CA 1.859 56.742 54.840 0.071 0.000 0.766 61 L CB -0.702 41.205 42.059 -0.253 0.000 0.890 61 L HN 0.072 nan 8.230 nan 0.000 0.435 62 K N -0.318 120.102 120.400 0.032 0.000 2.057 62 K HA -0.179 4.123 4.320 -0.031 0.000 0.206 62 K C 2.102 178.734 176.600 0.053 0.000 1.050 62 K CA 1.234 57.539 56.287 0.030 0.000 0.935 62 K CB 0.044 32.549 32.500 0.008 0.000 0.715 62 K HN 0.286 nan 8.250 nan 0.000 0.439 63 K N -0.562 119.854 120.400 0.025 0.000 2.103 63 K HA -0.175 4.127 4.320 -0.031 0.000 0.207 63 K C 1.986 178.653 176.600 0.112 0.000 1.048 63 K CA 1.776 58.077 56.287 0.023 0.000 0.930 63 K CB -0.243 32.224 32.500 -0.054 0.000 0.716 63 K HN 0.412 nan 8.250 nan 0.000 0.444 64 H N -0.881 118.290 119.070 0.169 0.000 2.423 64 H HA -0.048 4.488 4.556 -0.034 0.000 0.297 64 H C 2.264 177.684 175.328 0.154 0.000 1.075 64 H CA 0.547 56.718 56.048 0.206 0.000 1.342 64 H CB 0.071 29.993 29.762 0.266 0.000 1.395 64 H HN 0.339 nan 8.280 nan 0.000 0.530 65 G N 0.070 109.002 108.800 0.219 0.000 2.422 65 G HA2 -0.198 3.744 3.960 -0.031 0.000 0.218 65 G HA3 -0.198 3.744 3.960 -0.031 0.000 0.218 65 G C 1.718 176.693 174.900 0.124 0.000 1.140 65 G CA 0.856 46.033 45.100 0.128 0.000 0.775 65 G HN 0.221 nan 8.290 nan 0.000 0.545 66 V N 0.921 120.909 119.914 0.123 0.000 2.453 66 V HA -0.134 3.968 4.120 -0.031 0.000 0.247 66 V C 3.112 179.288 176.094 0.136 0.000 1.048 66 V CA 2.194 64.557 62.300 0.106 0.000 1.049 66 V CB -0.671 31.202 31.823 0.083 0.000 0.672 66 V HN 0.366 nan 8.190 nan 0.000 0.457 67 T N 0.895 115.555 114.554 0.176 0.000 2.708 67 T HA -0.172 4.159 4.350 -0.031 0.000 0.266 67 T C 1.939 176.749 174.700 0.183 0.000 1.037 67 T CA 1.933 64.146 62.100 0.189 0.000 1.146 67 T CB -0.323 68.695 68.868 0.250 0.000 0.865 67 T HN 0.437 nan 8.240 nan 0.000 0.435 68 V N 1.719 121.752 119.914 0.198 0.000 2.223 68 V HA -0.142 3.960 4.120 -0.031 0.000 0.244 68 V C 2.521 178.723 176.094 0.180 0.000 1.045 68 V CA 1.560 63.968 62.300 0.180 0.000 1.000 68 V CB -1.446 30.485 31.823 0.180 0.000 0.635 68 V HN 0.384 nan 8.190 nan 0.000 0.445 69 L N 0.036 121.394 121.223 0.226 0.000 2.042 69 L HA -0.186 4.136 4.340 -0.031 0.000 0.210 69 L C 2.841 179.930 176.870 0.366 0.000 1.076 69 L CA 2.235 57.309 54.840 0.391 0.000 0.749 69 L CB -1.381 40.798 42.059 0.200 0.000 0.893 69 L HN 0.381 nan 8.230 nan 0.000 0.432 70 T N 0.023 114.706 114.554 0.215 0.000 2.635 70 T HA -0.236 4.096 4.350 -0.031 0.000 0.267 70 T C 1.984 176.756 174.700 0.120 0.000 1.040 70 T CA 1.790 63.989 62.100 0.167 0.000 1.156 70 T CB -0.187 68.753 68.868 0.120 0.000 0.863 70 T HN 0.488 nan 8.240 nan 0.000 0.430 71 A N 0.812 123.689 122.820 0.094 0.000 1.873 71 A HA 0.008 4.310 4.320 -0.031 0.000 0.215 71 A C 2.231 179.776 177.584 -0.064 0.000 1.186 71 A CA 1.335 53.394 52.037 0.036 0.000 0.616 71 A CB -0.853 18.185 19.000 0.063 0.000 0.823 71 A HN 0.420 nan 8.150 nan 0.000 0.442 72 L N 0.267 121.426 121.223 -0.106 0.000 2.017 72 L HA -0.053 4.269 4.340 -0.031 0.000 0.208 72 L C 2.430 178.982 176.870 -0.529 0.000 1.073 72 L CA 2.347 56.967 54.840 -0.367 0.000 0.745 72 L CB -1.134 40.714 42.059 -0.350 0.000 0.894 72 L HN 0.321 nan 8.230 nan 0.000 0.432 73 G N -1.233 107.334 108.800 -0.388 0.000 2.442 73 G HA2 -0.270 3.672 3.960 -0.031 0.000 0.219 73 G HA3 -0.270 3.672 3.960 -0.031 0.000 0.219 73 G C 1.604 176.340 174.900 -0.273 0.000 1.141 73 G CA 0.862 45.624 45.100 -0.564 0.000 0.763 73 G HN 0.645 nan 8.290 nan 0.000 0.554 74 A N 0.689 123.436 122.820 -0.122 0.000 1.902 74 A HA 0.063 4.365 4.320 -0.031 0.000 0.217 74 A C 2.397 179.924 177.584 -0.095 0.000 1.181 74 A CA 1.249 53.245 52.037 -0.068 0.000 0.623 74 A CB -0.314 18.675 19.000 -0.017 0.000 0.818 74 A HN 0.385 nan 8.150 nan 0.000 0.443 75 I N -0.461 120.025 120.570 -0.139 0.000 2.252 75 I HA -0.222 3.930 4.170 -0.031 0.000 0.245 75 I C 2.296 178.364 176.117 -0.081 0.000 1.102 75 I CA 0.965 62.211 61.300 -0.090 0.000 1.385 75 I CB -0.285 37.616 38.000 -0.166 0.000 1.064 75 I HN 0.285 nan 8.210 nan 0.000 0.414 76 L N 0.477 121.566 121.223 -0.223 0.000 2.093 76 L HA -0.186 4.135 4.340 -0.031 0.000 0.208 76 L C 2.319 179.098 176.870 -0.153 0.000 1.085 76 L CA 1.361 56.105 54.840 -0.161 0.000 0.755 76 L CB -0.478 41.373 42.059 -0.348 0.000 0.904 76 L HN 0.168 nan 8.230 nan 0.000 0.435 77 K N -0.243 120.063 120.400 -0.157 0.000 2.362 77 K HA -0.105 4.196 4.320 -0.031 0.000 0.200 77 K C 1.703 178.203 176.600 -0.167 0.000 1.046 77 K CA 0.593 56.807 56.287 -0.121 0.000 0.952 77 K CB 0.086 32.545 32.500 -0.069 0.000 0.753 77 K HN 0.081 nan 8.250 nan 0.000 0.466 78 K N 0.882 121.177 120.400 -0.174 0.000 2.432 78 K HA 0.015 4.316 4.320 -0.031 0.000 0.196 78 K C 0.034 176.405 176.600 -0.382 0.000 1.038 78 K CA 0.380 56.564 56.287 -0.172 0.000 0.986 78 K CB 0.101 32.566 32.500 -0.058 0.000 0.782 78 K HN 0.091 nan 8.250 nan 0.000 0.485 79 K N -0.082 119.890 120.400 -0.714 0.000 3.071 79 K HA -0.271 4.031 4.320 -0.031 0.000 0.262 79 K C 0.724 176.472 176.600 -1.420 0.000 0.977 79 K CA 0.335 55.602 56.287 -1.700 0.000 0.721 79 K CB -1.801 29.850 32.500 -1.415 0.000 1.293 79 K HN 0.509 nan 8.250 nan 0.000 0.475 80 G N -0.221 108.045 108.800 -0.890 0.000 2.284 80 G HA2 -0.245 3.697 3.960 -0.031 0.000 0.216 80 G HA3 -0.245 3.697 3.960 -0.031 0.000 0.216 80 G C -0.171 174.109 174.900 -1.034 0.000 1.009 80 G CA 0.004 44.617 45.100 -0.811 0.000 0.625 80 G HN 0.487 nan 8.290 nan 0.000 0.501 81 H N 1.749 120.538 119.070 -0.469 0.000 2.745 81 H HA 0.342 4.880 4.556 -0.031 0.000 0.235 81 H C 1.102 176.324 175.328 -0.175 0.000 1.815 81 H CA 0.753 56.629 56.048 -0.287 0.000 1.321 81 H CB -0.784 28.863 29.762 -0.191 0.000 1.716 81 H HN 0.863 nan 8.280 nan 0.000 0.546 82 H N -0.813 118.259 119.070 0.004 0.000 3.078 82 H HA 0.152 4.689 4.556 -0.030 0.000 0.263 82 H C 1.234 176.578 175.328 0.028 0.000 1.177 82 H CA -0.150 55.907 56.048 0.013 0.000 1.128 82 H CB 0.691 30.458 29.762 0.010 0.000 1.623 82 H HN 0.360 nan 8.280 nan 0.000 0.592 83 E N 2.265 122.640 120.200 0.291 0.000 2.065 83 E HA -0.246 4.086 4.350 -0.031 0.000 0.201 83 E C 2.291 178.959 176.600 0.112 0.000 1.016 83 E CA 1.975 58.490 56.400 0.192 0.000 0.818 83 E CB -0.059 29.710 29.700 0.116 0.000 0.749 83 E HN 0.535 nan 8.360 nan 0.000 0.453 84 A N 0.389 123.264 122.820 0.091 0.000 1.972 84 A HA -0.219 4.083 4.320 -0.031 0.000 0.219 84 A C 1.905 179.527 177.584 0.062 0.000 1.169 84 A CA 1.833 53.908 52.037 0.063 0.000 0.635 84 A CB -0.489 18.541 19.000 0.050 0.000 0.810 84 A HN 0.284 nan 8.150 nan 0.000 0.446 85 E N 0.047 120.294 120.200 0.078 0.000 2.106 85 E HA -0.055 4.276 4.350 -0.031 0.000 0.192 85 E C 1.839 178.471 176.600 0.053 0.000 0.984 85 E CA 0.863 57.303 56.400 0.066 0.000 0.806 85 E CB -0.290 29.455 29.700 0.075 0.000 0.750 85 E HN 0.648 nan 8.360 nan 0.000 0.458 86 L N 0.518 121.765 121.223 0.039 0.000 2.291 86 L HA -0.101 4.221 4.340 -0.031 0.000 0.214 86 L C 2.032 178.915 176.870 0.022 0.000 1.120 86 L CA 0.809 55.651 54.840 0.003 0.000 0.799 86 L CB -0.359 41.659 42.059 -0.069 0.000 0.925 86 L HN 0.084 nan 8.230 nan 0.000 0.446 87 K N 0.550 120.971 120.400 0.036 0.000 2.001 87 K HA -0.181 4.120 4.320 -0.031 0.000 0.214 87 K C -0.280 176.347 176.600 0.045 0.000 1.050 87 K CA 1.887 58.196 56.287 0.038 0.000 0.934 87 K CB -1.296 31.225 32.500 0.036 0.000 0.718 87 K HN 0.306 nan 8.250 nan 0.000 0.443 88 P HA -0.165 nan 4.420 nan 0.000 0.217 88 P C 1.493 178.855 177.300 0.104 0.000 1.150 88 P CA 1.102 64.240 63.100 0.064 0.000 0.832 88 P CB 0.075 31.812 31.700 0.063 0.000 0.787 89 L N 0.669 121.959 121.223 0.112 0.000 1.970 89 L HA -0.142 4.180 4.340 -0.031 0.000 0.212 89 L C 2.846 179.836 176.870 0.200 0.000 1.071 89 L CA 2.339 57.273 54.840 0.157 0.000 0.751 89 L CB -1.814 40.277 42.059 0.054 0.000 0.889 89 L HN -0.059 nan 8.230 nan 0.000 0.432 90 A N -1.725 121.161 122.820 0.109 0.000 1.940 90 A HA -0.257 4.044 4.320 -0.031 0.000 0.219 90 A C 2.229 179.851 177.584 0.064 0.000 1.176 90 A CA 1.617 53.749 52.037 0.159 0.000 0.631 90 A CB -0.586 18.504 19.000 0.150 0.000 0.814 90 A HN 0.547 nan 8.150 nan 0.000 0.446 91 Q N 0.859 120.688 119.800 0.049 0.000 2.030 91 Q HA -0.183 4.139 4.340 -0.031 0.000 0.204 91 Q C 2.483 178.466 176.000 -0.028 0.000 0.986 91 Q CA 2.697 58.498 55.803 -0.005 0.000 0.843 91 Q CB -0.535 28.208 28.738 0.009 0.000 0.904 91 Q HN 0.745 nan 8.270 nan 0.000 0.420 92 S N -0.948 114.772 115.700 0.034 0.000 2.371 92 S HA -0.136 4.316 4.470 -0.031 0.000 0.224 92 S C 1.777 176.309 174.600 -0.114 0.000 1.029 92 S CA 1.296 59.460 58.200 -0.060 0.000 0.978 92 S CB -0.633 62.564 63.200 -0.005 0.000 0.833 92 S HN 0.486 nan 8.310 nan 0.000 0.466 93 H N 1.875 120.959 119.070 0.025 0.000 2.428 93 H HA 0.426 4.963 4.556 -0.032 0.000 0.296 93 H C 2.413 177.655 175.328 -0.144 0.000 1.062 93 H CA 1.084 57.168 56.048 0.060 0.000 1.350 93 H CB -0.515 29.322 29.762 0.125 0.000 1.403 93 H HN 0.574 nan 8.280 nan 0.000 0.533 94 A N 0.153 122.817 122.820 -0.260 0.000 1.843 94 A HA -0.135 4.166 4.320 -0.031 0.000 0.213 94 A C 2.471 179.887 177.584 -0.280 0.000 1.202 94 A CA 1.999 53.539 52.037 -0.828 0.000 0.607 94 A CB -0.938 17.343 19.000 -1.200 0.000 0.847 94 A HN 0.543 nan 8.150 nan 0.000 0.445 95 T N -2.212 112.239 114.554 -0.172 0.000 2.814 95 T HA -0.027 4.304 4.350 -0.031 0.000 0.254 95 T C 1.939 176.549 174.700 -0.149 0.000 1.037 95 T CA 1.476 63.520 62.100 -0.094 0.000 1.143 95 T CB -0.319 68.494 68.868 -0.092 0.000 0.866 95 T HN 0.377 nan 8.240 nan 0.000 0.431 96 K N 0.009 120.245 120.400 -0.273 0.000 2.211 96 K HA -0.108 4.193 4.320 -0.031 0.000 0.203 96 K C 1.736 177.987 176.600 -0.583 0.000 1.050 96 K CA 1.157 57.166 56.287 -0.463 0.000 0.945 96 K CB 0.015 32.121 32.500 -0.656 0.000 0.732 96 K HN 0.545 nan 8.250 nan 0.000 0.451 97 H N -0.545 118.448 119.070 -0.129 0.000 3.241 97 H HA 0.201 4.740 4.556 -0.029 0.000 0.260 97 H C -0.311 174.968 175.328 -0.081 0.000 1.084 97 H CA -0.024 55.942 56.048 -0.137 0.000 1.203 97 H CB 0.764 30.390 29.762 -0.227 0.000 1.524 97 H HN 0.046 nan 8.280 nan 0.000 0.521 98 K N 1.408 121.820 120.400 0.019 0.000 3.419 98 K HA -0.129 4.172 4.320 -0.031 0.000 0.272 98 K C -0.597 176.017 176.600 0.023 0.000 0.973 98 K CA 0.173 56.503 56.287 0.072 0.000 0.749 98 K CB -1.090 31.477 32.500 0.111 0.000 1.403 98 K HN 0.177 nan 8.250 nan 0.000 0.456 99 I N 1.425 121.983 120.570 -0.021 0.000 2.337 99 I HA 0.166 4.318 4.170 -0.031 0.000 0.291 99 I C -1.764 174.294 176.117 -0.098 0.000 1.046 99 I CA -2.481 58.774 61.300 -0.074 0.000 1.324 99 I CB 0.448 38.523 38.000 0.125 0.000 1.409 99 I HN -0.022 nan 8.210 nan 0.000 0.494 100 P HA 0.175 nan 4.420 nan 0.000 0.271 100 P C 1.234 178.457 177.300 -0.129 0.000 1.218 100 P CA -0.403 62.626 63.100 -0.118 0.000 0.780 100 P CB 0.990 32.548 31.700 -0.236 0.000 0.901 101 I N 1.895 122.386 120.570 -0.133 0.000 2.423 101 I HA -0.217 3.934 4.170 -0.031 0.000 0.254 101 I C 1.980 177.981 176.117 -0.193 0.000 1.151 101 I CA 1.655 62.796 61.300 -0.266 0.000 1.421 101 I CB -1.013 36.803 38.000 -0.306 0.000 1.079 101 I HN 0.572 nan 8.210 nan 0.000 0.431 102 K N 0.346 120.640 120.400 -0.176 0.000 2.152 102 K HA -0.232 4.070 4.320 -0.031 0.000 0.206 102 K C 2.210 178.508 176.600 -0.502 0.000 1.048 102 K CA 1.481 57.566 56.287 -0.338 0.000 0.933 102 K CB -0.097 32.233 32.500 -0.284 0.000 0.721 102 K HN 0.125 nan 8.250 nan 0.000 0.447 103 Y N 0.904 120.973 120.300 -0.384 0.000 2.242 103 Y HA -0.170 4.364 4.550 -0.026 0.000 0.291 103 Y C 2.066 177.924 175.900 -0.071 0.000 1.137 103 Y CA 0.578 58.590 58.100 -0.147 0.000 1.181 103 Y CB -0.385 38.127 38.460 0.087 0.000 0.989 103 Y HN 0.031 nan 8.280 nan 0.000 0.527 104 L N 0.028 121.294 121.223 0.071 0.000 2.079 104 L HA -0.224 4.097 4.340 -0.031 0.000 0.210 104 L C 2.147 179.043 176.870 0.043 0.000 1.081 104 L CA 1.809 56.689 54.840 0.066 0.000 0.752 104 L CB -1.136 40.896 42.059 -0.045 0.000 0.896 104 L HN 0.339 nan 8.230 nan 0.000 0.433 105 E N -0.592 119.559 120.200 -0.083 0.000 2.051 105 E HA -0.215 4.116 4.350 -0.031 0.000 0.192 105 E C 2.188 178.815 176.600 0.044 0.000 0.991 105 E CA 1.044 57.403 56.400 -0.069 0.000 0.799 105 E CB -0.101 29.483 29.700 -0.192 0.000 0.748 105 E HN 0.262 nan 8.360 nan 0.000 0.449 106 F N 0.847 120.753 119.950 -0.073 0.000 2.095 106 F HA -0.188 4.325 4.527 -0.024 0.000 0.298 106 F C 2.345 178.131 175.800 -0.023 0.000 1.104 106 F CA 0.744 58.635 58.000 -0.181 0.000 1.232 106 F CB -0.818 37.905 39.000 -0.462 0.000 0.987 106 F HN 0.044 nan 8.300 nan 0.000 0.475 107 I N -0.915 119.783 120.570 0.212 0.000 2.493 107 I HA -0.265 3.886 4.170 -0.031 0.000 0.254 107 I C 2.159 178.360 176.117 0.140 0.000 1.160 107 I CA 0.966 62.355 61.300 0.147 0.000 1.445 107 I CB -0.193 37.893 38.000 0.144 0.000 1.086 107 I HN 0.008 nan 8.210 nan 0.000 0.433 108 S N 0.367 116.156 115.700 0.149 0.000 2.387 108 S HA -0.175 4.276 4.470 -0.031 0.000 0.226 108 S C 1.895 176.588 174.600 0.155 0.000 1.026 108 S CA 1.044 59.330 58.200 0.144 0.000 0.972 108 S CB -0.253 63.027 63.200 0.133 0.000 0.814 108 S HN 0.503 nan 8.310 nan 0.000 0.477 109 E N 1.946 122.247 120.200 0.167 0.000 2.077 109 E HA -0.105 4.226 4.350 -0.031 0.000 0.193 109 E C 2.127 178.825 176.600 0.163 0.000 0.989 109 E CA 1.256 57.760 56.400 0.173 0.000 0.800 109 E CB -0.295 29.531 29.700 0.209 0.000 0.746 109 E HN 0.420 nan 8.360 nan 0.000 0.452 110 A N 1.048 123.949 122.820 0.136 0.000 1.930 110 A HA -0.107 4.195 4.320 -0.031 0.000 0.217 110 A C 2.387 180.042 177.584 0.117 0.000 1.175 110 A CA 1.160 53.254 52.037 0.095 0.000 0.627 110 A CB -0.543 18.476 19.000 0.030 0.000 0.815 110 A HN 0.300 nan 8.150 nan 0.000 0.443 111 I N -0.128 120.511 120.570 0.115 0.000 2.202 111 I HA -0.205 3.947 4.170 -0.031 0.000 0.242 111 I C 2.153 178.312 176.117 0.070 0.000 1.091 111 I CA 0.774 62.135 61.300 0.102 0.000 1.368 111 I CB -0.255 37.841 38.000 0.160 0.000 1.058 111 I HN 0.231 nan 8.210 nan 0.000 0.410 112 I N 0.479 121.136 120.570 0.145 0.000 2.142 112 I HA -0.324 3.828 4.170 -0.031 0.000 0.240 112 I C 2.635 178.864 176.117 0.187 0.000 1.078 112 I CA 1.923 63.347 61.300 0.207 0.000 1.343 112 I CB -1.720 36.453 38.000 0.289 0.000 1.046 112 I HN 0.343 nan 8.210 nan 0.000 0.405 113 H N 0.914 120.043 119.070 0.099 0.000 2.352 113 H HA -0.128 4.411 4.556 -0.029 0.000 0.299 113 H C 2.147 177.511 175.328 0.060 0.000 1.097 113 H CA 2.200 58.301 56.048 0.089 0.000 1.311 113 H CB -0.041 29.749 29.762 0.046 0.000 1.377 113 H HN 0.045 nan 8.280 nan 0.000 0.504 114 V N -0.032 119.894 119.914 0.020 0.000 2.453 114 V HA -0.171 3.931 4.120 -0.031 0.000 0.247 114 V C 2.334 178.313 176.094 -0.192 0.000 1.048 114 V CA 1.339 63.580 62.300 -0.098 0.000 1.049 114 V CB -0.449 31.350 31.823 -0.041 0.000 0.672 114 V HN 0.314 nan 8.190 nan 0.000 0.457 115 L N -0.376 120.700 121.223 -0.245 0.000 2.093 115 L HA -0.138 4.184 4.340 -0.031 0.000 0.208 115 L C 2.447 179.123 176.870 -0.324 0.000 1.085 115 L CA 1.932 56.519 54.840 -0.421 0.000 0.755 115 L CB -1.201 40.259 42.059 -1.000 0.000 0.904 115 L HN 0.466 nan 8.230 nan 0.000 0.435 116 H N -1.184 117.770 119.070 -0.193 0.000 2.387 116 H HA -0.125 4.412 4.556 -0.032 0.000 0.299 116 H C 2.256 177.575 175.328 -0.014 0.000 1.090 116 H CA 1.662 57.830 56.048 0.201 0.000 1.332 116 H CB 0.406 30.317 29.762 0.248 0.000 1.386 116 H HN 0.400 nan 8.280 nan 0.000 0.516 117 S N -0.276 115.292 115.700 -0.220 0.000 2.461 117 S HA -0.004 4.447 4.470 -0.031 0.000 0.228 117 S C 2.214 176.631 174.600 -0.305 0.000 1.005 117 S CA 0.322 58.344 58.200 -0.297 0.000 0.942 117 S CB 0.048 63.072 63.200 -0.294 0.000 0.776 117 S HN 0.395 nan 8.310 nan 0.000 0.514 118 R N -0.650 119.638 120.500 -0.353 0.000 2.146 118 R HA 0.206 4.528 4.340 -0.031 0.000 0.206 118 R C 0.198 176.098 176.300 -0.668 0.000 1.049 118 R CA 0.496 56.266 56.100 -0.550 0.000 1.029 118 R CB 0.213 30.076 30.300 -0.729 0.000 0.949 118 R HN 0.455 nan 8.270 nan 0.000 0.471 119 H N -0.153 118.864 119.070 -0.088 0.000 2.317 119 H HA 0.226 4.763 4.556 -0.030 0.000 0.231 119 H C -2.157 173.200 175.328 0.047 0.000 1.442 119 H CA -2.138 53.900 56.048 -0.017 0.000 1.336 119 H CB 1.320 31.074 29.762 -0.013 0.000 1.533 119 H HN 0.069 nan 8.280 nan 0.000 0.522 120 P HA -0.178 nan 4.420 nan 0.000 0.212 120 P C 1.800 179.147 177.300 0.079 0.000 1.174 120 P CA 1.942 65.048 63.100 0.010 0.000 0.934 120 P CB 0.079 31.748 31.700 -0.051 0.000 0.791 121 G N -1.660 107.187 108.800 0.079 0.000 2.920 121 G HA2 -0.082 3.860 3.960 -0.031 0.000 0.208 121 G HA3 -0.082 3.860 3.960 -0.031 0.000 0.208 121 G C 0.564 175.542 174.900 0.131 0.000 1.159 121 G CA 0.240 45.391 45.100 0.085 0.000 0.784 121 G HN 0.250 nan 8.290 nan 0.000 0.535 122 D N -0.636 119.873 120.400 0.181 0.000 2.449 122 D HA 0.082 4.704 4.640 -0.031 0.000 0.210 122 D C -0.284 176.203 176.300 0.312 0.000 1.094 122 D CA -0.231 53.898 54.000 0.215 0.000 0.846 122 D CB 0.659 41.539 40.800 0.133 0.000 1.003 122 D HN 0.246 nan 8.370 nan 0.000 0.504 123 F N 2.258 122.272 119.950 0.108 0.000 2.564 123 F HA 0.458 4.967 4.527 -0.029 0.000 0.329 123 F C 0.529 176.393 175.800 0.107 0.000 1.458 123 F CA -0.935 57.134 58.000 0.115 0.000 1.117 123 F CB 0.613 39.696 39.000 0.138 0.000 1.383 123 F HN -0.232 nan 8.300 nan 0.000 0.571 124 G N 0.715 109.496 108.800 -0.031 0.000 2.621 124 G HA2 0.384 4.326 3.960 -0.031 0.000 0.271 124 G HA3 0.384 4.326 3.960 -0.031 0.000 0.271 124 G C 1.012 175.793 174.900 -0.198 0.000 1.236 124 G CA -0.092 44.968 45.100 -0.068 0.000 0.958 124 G HN 0.608 nan 8.290 nan 0.000 0.512 125 A N -0.143 122.605 122.820 -0.120 0.000 1.948 125 A HA -0.155 4.146 4.320 -0.031 0.000 0.220 125 A C 2.057 179.545 177.584 -0.160 0.000 1.177 125 A CA 2.443 54.398 52.037 -0.137 0.000 0.636 125 A CB -0.537 18.421 19.000 -0.071 0.000 0.815 125 A HN 0.743 nan 8.150 nan 0.000 0.449 126 D N 0.189 120.516 120.400 -0.122 0.000 2.123 126 D HA -0.010 4.611 4.640 -0.031 0.000 0.200 126 D C 1.964 178.183 176.300 -0.134 0.000 0.976 126 D CA 1.444 55.381 54.000 -0.104 0.000 0.831 126 D CB -0.841 39.921 40.800 -0.063 0.000 0.974 126 D HN 0.381 nan 8.370 nan 0.000 0.469 127 A N 0.805 123.529 122.820 -0.160 0.000 1.877 127 A HA -0.241 4.060 4.320 -0.031 0.000 0.216 127 A C 2.337 179.728 177.584 -0.321 0.000 1.186 127 A CA 1.984 53.933 52.037 -0.146 0.000 0.620 127 A CB -1.026 17.942 19.000 -0.052 0.000 0.822 127 A HN 0.359 nan 8.150 nan 0.000 0.443 128 Q N -0.641 118.700 119.800 -0.765 0.000 2.226 128 Q HA -0.097 4.225 4.340 -0.031 0.000 0.204 128 Q C 1.918 177.778 176.000 -0.233 0.000 0.975 128 Q CA 1.394 56.706 55.803 -0.819 0.000 0.866 128 Q CB -0.442 27.779 28.738 -0.861 0.000 0.915 128 Q HN 0.611 nan 8.270 nan 0.000 0.440 129 G N 0.017 108.699 108.800 -0.195 0.000 2.394 129 G HA2 -0.185 3.757 3.960 -0.031 0.000 0.215 129 G HA3 -0.185 3.757 3.960 -0.031 0.000 0.215 129 G C 1.390 176.233 174.900 -0.095 0.000 1.165 129 G CA 0.659 45.691 45.100 -0.112 0.000 0.784 129 G HN 0.461 nan 8.290 nan 0.000 0.535 130 A N 0.257 123.016 122.820 -0.103 0.000 1.929 130 A HA 0.113 4.414 4.320 -0.031 0.000 0.216 130 A C 2.273 179.803 177.584 -0.089 0.000 1.176 130 A CA 2.026 53.985 52.037 -0.129 0.000 0.628 130 A CB -0.308 18.621 19.000 -0.118 0.000 0.816 130 A HN 0.378 nan 8.150 nan 0.000 0.444 131 M N 0.646 120.270 119.600 0.041 0.000 2.175 131 M HA -0.094 4.368 4.480 -0.031 0.000 0.264 131 M C 1.619 177.975 176.300 0.094 0.000 1.063 131 M CA 2.058 57.443 55.300 0.142 0.000 1.119 131 M CB -0.773 32.067 32.600 0.401 0.000 1.377 131 M HN 0.475 nan 8.290 nan 0.000 0.415 132 N N 0.103 118.845 118.700 0.070 0.000 2.120 132 N HA -0.158 4.563 4.740 -0.031 0.000 0.188 132 N C 1.486 177.003 175.510 0.011 0.000 1.024 132 N CA 1.720 54.803 53.050 0.054 0.000 0.852 132 N CB -0.087 38.419 38.487 0.031 0.000 1.003 132 N HN 0.466 nan 8.380 nan 0.000 0.424 133 K N -0.188 120.183 120.400 -0.048 0.000 2.025 133 K HA -0.006 4.295 4.320 -0.031 0.000 0.207 133 K C 2.065 178.618 176.600 -0.078 0.000 1.049 133 K CA 1.156 57.390 56.287 -0.089 0.000 0.933 133 K CB -0.266 32.127 32.500 -0.179 0.000 0.714 133 K HN 0.257 nan 8.250 nan 0.000 0.438 134 A N 1.726 124.477 122.820 -0.115 0.000 1.865 134 A HA -0.159 4.142 4.320 -0.031 0.000 0.217 134 A C 2.140 179.793 177.584 0.114 0.000 1.191 134 A CA 1.385 53.408 52.037 -0.023 0.000 0.623 134 A CB -0.803 18.191 19.000 -0.010 0.000 0.826 134 A HN 0.172 nan 8.150 nan 0.000 0.444 135 L N -0.957 120.319 121.223 0.088 0.000 2.191 135 L HA -0.184 4.137 4.340 -0.031 0.000 0.212 135 L C 2.621 179.605 176.870 0.190 0.000 1.103 135 L CA 1.650 56.578 54.840 0.146 0.000 0.769 135 L CB -0.489 41.639 42.059 0.115 0.000 0.908 135 L HN 0.607 nan 8.230 nan 0.000 0.438 136 E N 0.587 120.850 120.200 0.105 0.000 2.028 136 E HA -0.252 4.079 4.350 -0.031 0.000 0.190 136 E C 2.211 178.850 176.600 0.066 0.000 0.984 136 E CA 0.938 57.376 56.400 0.063 0.000 0.800 136 E CB -0.002 29.714 29.700 0.026 0.000 0.758 136 E HN 0.276 nan 8.360 nan 0.000 0.448 137 L N 0.764 122.048 121.223 0.102 0.000 2.043 137 L HA -0.180 4.142 4.340 -0.031 0.000 0.212 137 L C 2.116 179.083 176.870 0.160 0.000 1.075 137 L CA 1.779 56.701 54.840 0.137 0.000 0.752 137 L CB -0.799 41.386 42.059 0.209 0.000 0.891 137 L HN 0.253 nan 8.230 nan 0.000 0.432 138 F N 0.680 120.653 119.950 0.039 0.000 2.069 138 F HA -0.242 4.265 4.527 -0.032 0.000 0.298 138 F C 2.545 178.268 175.800 -0.128 0.000 1.113 138 F CA 2.017 59.967 58.000 -0.083 0.000 1.214 138 F CB -0.469 38.474 39.000 -0.096 0.000 0.978 138 F HN 0.050 nan 8.300 nan 0.000 0.474 139 R N 0.503 120.817 120.500 -0.309 0.000 2.073 139 R HA -0.197 4.125 4.340 -0.031 0.000 0.234 139 R C 2.184 178.264 176.300 -0.367 0.000 1.134 139 R CA 1.982 57.813 56.100 -0.448 0.000 0.952 139 R CB -0.614 29.572 30.300 -0.190 0.000 0.850 139 R HN 0.394 nan 8.270 nan 0.000 0.433 140 K N 0.642 120.924 120.400 -0.197 0.000 2.148 140 K HA -0.093 4.208 4.320 -0.031 0.000 0.204 140 K C 1.329 177.844 176.600 -0.141 0.000 1.050 140 K CA 1.849 58.052 56.287 -0.141 0.000 0.942 140 K CB -0.030 32.432 32.500 -0.063 0.000 0.724 140 K HN -0.051 nan 8.250 nan 0.000 0.446 141 D N 0.492 120.808 120.400 -0.139 0.000 2.269 141 D HA 0.001 4.623 4.640 -0.031 0.000 0.208 141 D C 1.781 177.962 176.300 -0.198 0.000 0.963 141 D CA 0.737 54.681 54.000 -0.093 0.000 0.864 141 D CB 0.064 40.889 40.800 0.041 0.000 0.936 141 D HN 0.284 nan 8.370 nan 0.000 0.505 142 I N 0.665 121.001 120.570 -0.391 0.000 2.235 142 I HA -0.167 3.985 4.170 -0.031 0.000 0.241 142 I C 2.333 178.242 176.117 -0.347 0.000 1.085 142 I CA 0.614 61.644 61.300 -0.451 0.000 1.378 142 I CB -0.086 37.440 38.000 -0.790 0.000 1.076 142 I HN -0.093 nan 8.210 nan 0.000 0.415 143 A N 0.844 123.427 122.820 -0.395 0.000 1.940 143 A HA -0.235 4.067 4.320 -0.031 0.000 0.219 143 A C 2.485 180.045 177.584 -0.040 0.000 1.176 143 A CA 1.929 53.808 52.037 -0.262 0.000 0.631 143 A CB -0.773 18.098 19.000 -0.215 0.000 0.814 143 A HN 0.476 nan 8.150 nan 0.000 0.446 144 A N -0.050 122.736 122.820 -0.057 0.000 1.908 144 A HA -0.183 4.119 4.320 -0.031 0.000 0.218 144 A C 2.097 179.704 177.584 0.037 0.000 1.181 144 A CA 1.772 53.807 52.037 -0.004 0.000 0.627 144 A CB -0.376 18.616 19.000 -0.014 0.000 0.818 144 A HN 0.477 nan 8.150 nan 0.000 0.445 145 K N -1.620 118.802 120.400 0.036 0.000 2.217 145 K HA -0.089 4.212 4.320 -0.031 0.000 0.202 145 K C 1.805 178.497 176.600 0.154 0.000 1.051 145 K CA 0.996 57.326 56.287 0.073 0.000 0.952 145 K CB -0.379 32.152 32.500 0.052 0.000 0.736 145 K HN 0.564 nan 8.250 nan 0.000 0.453 146 Y N 2.066 122.335 120.300 -0.052 0.000 2.114 146 Y HA -0.148 4.383 4.550 -0.032 0.000 0.284 146 Y C 2.326 178.272 175.900 0.077 0.000 1.143 146 Y CA 1.158 59.252 58.100 -0.009 0.000 1.135 146 Y CB -0.245 38.190 38.460 -0.042 0.000 0.980 146 Y HN -0.053 nan 8.280 nan 0.000 0.499 147 K N -0.003 120.522 120.400 0.209 0.000 2.211 147 K HA -0.220 4.082 4.320 -0.031 0.000 0.203 147 K C 2.074 178.716 176.600 0.071 0.000 1.050 147 K CA 1.316 57.674 56.287 0.120 0.000 0.945 147 K CB -0.101 32.449 32.500 0.083 0.000 0.732 147 K HN 0.395 nan 8.250 nan 0.000 0.451 148 E N 0.929 121.169 120.200 0.065 0.000 2.051 148 E HA -0.151 4.180 4.350 -0.031 0.000 0.192 148 E C 1.566 178.182 176.600 0.028 0.000 0.991 148 E CA 0.864 57.287 56.400 0.039 0.000 0.799 148 E CB 0.055 29.776 29.700 0.035 0.000 0.748 148 E HN 0.210 nan 8.360 nan 0.000 0.449 149 L N -0.167 121.074 121.223 0.030 0.000 2.622 149 L HA 0.088 4.410 4.340 -0.031 0.000 0.233 149 L C 1.343 178.220 176.870 0.010 0.000 1.156 149 L CA 0.433 55.278 54.840 0.008 0.000 0.866 149 L CB -0.290 41.760 42.059 -0.015 0.000 0.980 149 L HN 0.464 nan 8.230 nan 0.000 0.448 150 G N -0.555 108.260 108.800 0.025 0.000 2.160 150 G HA2 -0.377 3.565 3.960 -0.031 0.000 0.251 150 G HA3 -0.377 3.565 3.960 -0.031 0.000 0.251 150 G C 0.144 175.039 174.900 -0.009 0.000 1.008 150 G CA -0.116 44.988 45.100 0.007 0.000 0.724 150 G HN 0.423 nan 8.290 nan 0.000 0.514 151 Y N 0.926 121.167 120.300 -0.098 0.000 2.784 151 Y HA 0.426 4.957 4.550 -0.032 0.000 0.355 151 Y C 0.510 176.372 175.900 -0.063 0.000 1.198 151 Y CA 0.428 58.436 58.100 -0.154 0.000 1.588 151 Y CB 0.529 38.760 38.460 -0.383 0.000 1.220 151 Y HN 0.318 nan 8.280 nan 0.000 0.517 152 Q N 5.430 124.937 119.800 -0.489 0.000 2.337 152 Q HA 0.481 4.803 4.340 -0.031 0.000 0.264 152 Q C -0.445 175.279 176.000 -0.460 0.000 1.007 152 Q CA -0.455 55.145 55.803 -0.339 0.000 0.727 152 Q CB 1.248 29.889 28.738 -0.162 0.000 1.256 152 Q HN 0.820 nan 8.270 nan 0.000 0.467 153 G N 0.000 108.549 108.800 -0.418 0.000 5.446 153 G HA2 0.000 3.942 3.960 -0.031 0.000 0.244 153 G HA3 0.000 3.942 3.960 -0.031 0.000 0.244 153 G CA 0.000 44.925 45.100 -0.292 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925