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 3eci_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPFKQRRSFA DRCKEVQQIR DQHPSKIPVI IERYKGEKQL PVLDKTKFLV DATA SEQUENCE PDHVNMSELV KIIRRRLQLN PTQAFFLLVN QHSMVSVSTP IADIYEQEKD DATA SEQUENCE EDGFLYMVYA SQ 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.332 176.300 0.054 0.000 0.893 5 R CA 0.000 56.119 56.100 0.031 0.000 0.921 5 R CB 0.000 30.309 30.300 0.015 0.000 0.687 6 P HA 0.148 nan 4.420 nan 0.000 0.262 6 P C 0.551 177.914 177.300 0.105 0.000 1.182 6 P CA -0.255 62.891 63.100 0.076 0.000 0.761 6 P CB 0.121 31.839 31.700 0.030 0.000 0.795 7 F N 4.480 124.447 119.950 0.028 0.000 2.120 7 F HA -0.245 4.281 4.527 -0.001 0.000 0.300 7 F C 1.809 177.628 175.800 0.031 0.000 1.095 7 F CA 1.797 59.812 58.000 0.024 0.000 1.249 7 F CB -0.110 38.905 39.000 0.026 0.000 0.995 7 F HN 0.230 nan 8.300 nan 0.000 0.480 8 K N -0.475 119.949 120.400 0.040 0.000 2.147 8 K HA -0.201 4.119 4.320 -0.001 0.000 0.205 8 K C 2.199 178.734 176.600 -0.109 0.000 1.049 8 K CA 1.449 57.698 56.287 -0.063 0.000 0.936 8 K CB -0.423 32.052 32.500 -0.041 0.000 0.722 8 K HN 0.516 nan 8.250 nan 0.000 0.446 9 Q N 1.035 120.788 119.800 -0.079 0.000 2.425 9 Q HA -0.008 4.331 4.340 -0.001 0.000 0.204 9 Q C 1.595 177.540 176.000 -0.092 0.000 0.933 9 Q CA 0.560 56.323 55.803 -0.067 0.000 0.939 9 Q CB -0.261 28.456 28.738 -0.036 0.000 1.044 9 Q HN 0.335 nan 8.270 nan 0.000 0.513 10 R N -0.509 119.896 120.500 -0.159 0.000 2.265 10 R HA 0.219 4.559 4.340 -0.001 0.000 0.194 10 R C 0.079 176.242 176.300 -0.228 0.000 0.931 10 R CA 0.047 56.050 56.100 -0.163 0.000 1.032 10 R CB 0.741 30.959 30.300 -0.137 0.000 0.980 10 R HN 0.164 nan 8.270 nan 0.000 0.497 11 R N 0.940 121.232 120.500 -0.346 0.000 2.604 11 R HA 0.200 4.539 4.340 -0.001 0.000 0.281 11 R C -0.591 175.609 176.300 -0.167 0.000 1.020 11 R CA -0.472 55.456 56.100 -0.287 0.000 0.899 11 R CB 2.095 32.118 30.300 -0.462 0.000 1.205 11 R HN 0.030 nan 8.270 nan 0.000 0.450 12 S N 1.355 117.020 115.700 -0.058 0.000 2.576 12 S HA 0.061 4.531 4.470 -0.001 0.000 0.276 12 S C 1.210 175.867 174.600 0.095 0.000 1.339 12 S CA -0.577 57.642 58.200 0.031 0.000 1.039 12 S CB 0.464 63.692 63.200 0.047 0.000 0.902 12 S HN 0.625 nan 8.310 nan 0.000 0.516 13 F N 2.704 122.661 119.950 0.012 0.000 2.135 13 F HA -0.271 4.256 4.527 -0.000 0.000 0.300 13 F C 2.368 178.209 175.800 0.069 0.000 1.074 13 F CA 2.166 60.200 58.000 0.056 0.000 1.262 13 F CB -0.880 38.145 39.000 0.042 0.000 1.013 13 F HN 0.822 nan 8.300 nan 0.000 0.489 14 A N -0.063 122.884 122.820 0.212 0.000 1.858 14 A HA -0.222 4.097 4.320 -0.001 0.000 0.216 14 A C 2.027 179.630 177.584 0.032 0.000 1.190 14 A CA 1.969 54.075 52.037 0.116 0.000 0.617 14 A CB -1.133 17.936 19.000 0.115 0.000 0.827 14 A HN 0.433 nan 8.150 nan 0.000 0.443 15 D N -0.557 119.864 120.400 0.036 0.000 2.158 15 D HA -0.152 4.488 4.640 -0.001 0.000 0.197 15 D C 2.207 178.547 176.300 0.066 0.000 0.995 15 D CA 1.287 55.308 54.000 0.034 0.000 0.846 15 D CB -0.304 40.502 40.800 0.011 0.000 0.941 15 D HN 0.479 nan 8.370 nan 0.000 0.456 16 R N -0.085 120.451 120.500 0.059 0.000 2.057 16 R HA -0.020 4.320 4.340 -0.001 0.000 0.229 16 R C 2.621 178.990 176.300 0.115 0.000 1.136 16 R CA 1.017 57.258 56.100 0.235 0.000 0.952 16 R CB -0.642 29.811 30.300 0.254 0.000 0.848 16 R HN 0.213 nan 8.270 nan 0.000 0.430 17 C N 0.737 119.961 119.300 -0.127 0.000 2.385 17 C HA -0.189 4.271 4.460 -0.001 0.000 0.275 17 C C 2.826 177.770 174.990 -0.076 0.000 1.207 17 C CA 1.170 60.093 59.018 -0.159 0.000 1.760 17 C CB -0.761 26.859 27.740 -0.199 0.000 2.051 17 C HN 0.451 nan 8.230 nan 0.000 0.467 18 K N 0.770 121.154 120.400 -0.025 0.000 2.032 18 K HA -0.154 4.165 4.320 -0.001 0.000 0.209 18 K C 2.293 178.894 176.600 0.000 0.000 1.048 18 K CA 2.389 58.673 56.287 -0.006 0.000 0.927 18 K CB -0.900 31.610 32.500 0.016 0.000 0.712 18 K HN 0.779 nan 8.250 nan 0.000 0.441 19 E N -0.036 120.197 120.200 0.055 0.000 2.038 19 E HA -0.146 4.203 4.350 -0.001 0.000 0.195 19 E C 2.178 178.737 176.600 -0.068 0.000 1.000 19 E CA 1.940 58.389 56.400 0.082 0.000 0.803 19 E CB -1.226 28.660 29.700 0.310 0.000 0.750 19 E HN 0.364 nan 8.360 nan 0.000 0.448 20 V N 0.845 120.613 119.914 -0.244 0.000 2.332 20 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 20 V C 3.158 179.134 176.094 -0.197 0.000 1.055 20 V CA 2.959 65.016 62.300 -0.406 0.000 1.038 20 V CB -1.109 30.422 31.823 -0.488 0.000 0.651 20 V HN 0.838 nan 8.190 nan 0.000 0.450 21 Q N -0.799 118.927 119.800 -0.124 0.000 2.049 21 Q HA -0.249 4.091 4.340 -0.001 0.000 0.198 21 Q C 2.240 178.197 176.000 -0.072 0.000 0.971 21 Q CA 2.644 58.399 55.803 -0.079 0.000 0.833 21 Q CB -1.221 27.485 28.738 -0.054 0.000 0.896 21 Q HN 0.785 nan 8.270 nan 0.000 0.434 22 Q N 0.275 120.038 119.800 -0.062 0.000 2.135 22 Q HA -0.039 4.300 4.340 -0.001 0.000 0.204 22 Q C 2.268 178.212 176.000 -0.092 0.000 0.981 22 Q CA 1.751 57.516 55.803 -0.063 0.000 0.856 22 Q CB -0.749 27.970 28.738 -0.031 0.000 0.902 22 Q HN 0.855 nan 8.270 nan 0.000 0.425 23 I N 0.241 120.768 120.570 -0.073 0.000 2.142 23 I HA -0.254 3.915 4.170 -0.001 0.000 0.240 23 I C 3.241 179.314 176.117 -0.072 0.000 1.078 23 I CA 1.837 63.107 61.300 -0.050 0.000 1.343 23 I CB -0.448 37.519 38.000 -0.055 0.000 1.046 23 I HN 0.540 nan 8.210 nan 0.000 0.405 24 R N 0.784 121.234 120.500 -0.083 0.000 2.094 24 R HA -0.258 4.081 4.340 -0.001 0.000 0.239 24 R C 1.982 178.240 176.300 -0.070 0.000 1.137 24 R CA 2.589 58.650 56.100 -0.066 0.000 0.943 24 R CB -2.468 27.799 30.300 -0.056 0.000 0.850 24 R HN 0.593 nan 8.270 nan 0.000 0.433 25 D N -1.343 119.007 120.400 -0.085 0.000 2.224 25 D HA -0.057 4.583 4.640 -0.001 0.000 0.205 25 D C 2.066 178.287 176.300 -0.131 0.000 0.965 25 D CA 1.301 55.250 54.000 -0.085 0.000 0.852 25 D CB -0.144 40.614 40.800 -0.070 0.000 0.947 25 D HN 0.547 nan 8.370 nan 0.000 0.494 26 Q N -1.071 118.592 119.800 -0.228 0.000 2.394 26 Q HA 0.139 4.479 4.340 -0.001 0.000 0.218 26 Q C 0.196 175.848 176.000 -0.579 0.000 0.907 26 Q CA 0.546 56.087 55.803 -0.435 0.000 0.919 26 Q CB 0.451 28.832 28.738 -0.595 0.000 1.051 26 Q HN 0.949 nan 8.270 nan 0.000 0.538 27 H N -0.235 118.818 119.070 -0.029 0.000 2.380 27 H HA 0.264 4.820 4.556 -0.001 0.000 0.231 27 H C -2.109 173.195 175.328 -0.040 0.000 1.415 27 H CA -2.159 53.871 56.048 -0.030 0.000 1.433 27 H CB 1.044 30.788 29.762 -0.030 0.000 1.544 27 H HN 0.229 nan 8.280 nan 0.000 0.503 28 P HA -0.083 nan 4.420 nan 0.000 0.229 28 P C 1.213 178.517 177.300 0.005 0.000 1.160 28 P CA 0.680 63.784 63.100 0.006 0.000 0.777 28 P CB 0.342 32.042 31.700 -0.001 0.000 0.814 29 S N -1.901 113.813 115.700 0.024 0.000 2.603 29 S HA 0.085 4.554 4.470 -0.001 0.000 0.220 29 S C 0.868 175.470 174.600 0.002 0.000 0.967 29 S CA 0.033 58.244 58.200 0.018 0.000 0.920 29 S CB -0.429 62.789 63.200 0.031 0.000 0.773 29 S HN -0.016 nan 8.310 nan 0.000 0.529 30 K N 1.652 122.044 120.400 -0.013 0.000 2.182 30 K HA 0.456 4.775 4.320 -0.001 0.000 0.262 30 K C -0.646 175.877 176.600 -0.129 0.000 0.957 30 K CA -0.777 55.483 56.287 -0.046 0.000 0.842 30 K CB 1.319 33.806 32.500 -0.021 0.000 1.099 30 K HN 0.114 nan 8.250 nan 0.000 0.438 31 I N 4.777 125.239 120.570 -0.179 0.000 2.395 31 I HA 0.157 4.327 4.170 -0.001 0.000 0.289 31 I C -2.008 173.985 176.117 -0.207 0.000 1.023 31 I CA -2.941 58.156 61.300 -0.338 0.000 1.350 31 I CB 0.700 38.489 38.000 -0.353 0.000 1.409 31 I HN 0.183 nan 8.210 nan 0.000 0.507 32 P HA 0.218 nan 4.420 nan 0.000 0.286 32 P C -0.680 176.688 177.300 0.114 0.000 1.321 32 P CA -0.161 62.918 63.100 -0.035 0.000 0.790 32 P CB 0.952 32.523 31.700 -0.215 0.000 0.897 33 V N 5.938 125.928 119.914 0.125 0.000 2.448 33 V HA 0.325 4.445 4.120 -0.001 0.000 0.295 33 V C 0.379 176.481 176.094 0.015 0.000 1.025 33 V CA -0.751 61.598 62.300 0.081 0.000 0.859 33 V CB 2.018 33.875 31.823 0.056 0.000 0.988 33 V HN 0.378 nan 8.190 nan 0.000 0.431 34 I N 5.966 126.414 120.570 -0.204 0.000 2.321 34 I HA 0.488 4.658 4.170 -0.001 0.000 0.291 34 I C -0.109 175.967 176.117 -0.067 0.000 0.998 34 I CA -0.445 60.661 61.300 -0.323 0.000 1.227 34 I CB 1.297 38.823 38.000 -0.789 0.000 1.368 34 I HN 0.450 nan 8.210 nan 0.000 0.466 35 I N 6.462 127.071 120.570 0.065 0.000 2.436 35 I HA 0.424 4.593 4.170 -0.001 0.000 0.289 35 I C -0.069 176.158 176.117 0.183 0.000 1.010 35 I CA -0.400 60.962 61.300 0.103 0.000 1.098 35 I CB 1.860 39.826 38.000 -0.057 0.000 1.266 35 I HN 0.541 nan 8.210 nan 0.000 0.434 36 E N 4.077 124.356 120.200 0.132 0.000 2.446 36 E HA 0.426 4.776 4.350 -0.001 0.000 0.276 36 E C -1.100 175.315 176.600 -0.309 0.000 0.969 36 E CA -1.171 55.254 56.400 0.043 0.000 0.800 36 E CB 2.757 32.494 29.700 0.061 0.000 1.341 36 E HN 0.435 nan 8.360 nan 0.000 0.460 37 R N 1.316 121.534 120.500 -0.470 0.000 2.390 37 R HA 0.132 4.471 4.340 -0.001 0.000 0.291 37 R C -0.860 175.273 176.300 -0.279 0.000 1.070 37 R CA -0.295 55.324 56.100 -0.802 0.000 1.014 37 R CB 0.388 30.432 30.300 -0.427 0.000 1.007 37 R HN 0.622 nan 8.270 nan 0.000 0.466 38 Y N 3.786 123.884 120.300 -0.337 0.000 2.811 38 Y HA -0.105 4.445 4.550 -0.001 0.000 0.334 38 Y C 1.441 177.285 175.900 -0.092 0.000 1.247 38 Y CA 1.617 59.631 58.100 -0.143 0.000 1.526 38 Y CB 0.731 39.117 38.460 -0.123 0.000 1.284 38 Y HN 0.902 nan 8.280 nan 0.000 0.586 39 K N 3.988 124.198 120.400 -0.316 0.000 2.044 39 K HA -0.119 4.200 4.320 -0.001 0.000 0.210 39 K C 1.736 178.309 176.600 -0.045 0.000 1.049 39 K CA 1.660 57.840 56.287 -0.178 0.000 0.927 39 K CB -1.400 30.964 32.500 -0.226 0.000 0.713 39 K HN 0.953 nan 8.250 nan 0.000 0.443 40 G N 0.632 109.449 108.800 0.028 0.000 3.383 40 G HA2 0.301 4.261 3.960 -0.001 0.000 0.251 40 G HA3 0.301 4.261 3.960 -0.001 0.000 0.251 40 G C 0.171 175.188 174.900 0.195 0.000 1.203 40 G CA 0.182 45.364 45.100 0.137 0.000 0.852 40 G HN 0.590 nan 8.290 nan 0.000 0.531 41 E N -0.162 120.161 120.200 0.205 0.000 2.331 41 E HA 0.583 4.932 4.350 -0.001 0.000 0.272 41 E C 1.196 177.848 176.600 0.086 0.000 1.036 41 E CA 0.350 56.832 56.400 0.136 0.000 0.864 41 E CB 1.092 30.870 29.700 0.130 0.000 1.035 41 E HN 0.095 nan 8.360 nan 0.000 0.408 42 K N 2.401 122.842 120.400 0.068 0.000 2.353 42 K HA 0.164 4.484 4.320 -0.001 0.000 0.206 42 K C 1.970 178.601 176.600 0.051 0.000 1.191 42 K CA 0.909 57.227 56.287 0.053 0.000 0.897 42 K CB -1.264 31.259 32.500 0.039 0.000 1.283 42 K HN 0.491 nan 8.250 nan 0.000 0.477 43 Q N 0.530 120.357 119.800 0.046 0.000 2.541 43 Q HA 0.461 4.800 4.340 -0.001 0.000 0.215 43 Q C 0.659 176.685 176.000 0.043 0.000 0.977 43 Q CA 0.874 56.699 55.803 0.037 0.000 0.934 43 Q CB -0.715 28.040 28.738 0.027 0.000 0.988 43 Q HN 0.578 nan 8.270 nan 0.000 0.521 44 L N 0.984 122.253 121.223 0.077 0.000 2.408 44 L HA 0.498 4.837 4.340 -0.001 0.000 0.268 44 L C -2.587 174.370 176.870 0.144 0.000 0.986 44 L CA -2.368 52.530 54.840 0.097 0.000 0.820 44 L CB 2.657 44.814 42.059 0.163 0.000 1.303 44 L HN 0.088 nan 8.230 nan 0.000 0.411 45 P HA 0.161 nan 4.420 nan 0.000 0.277 45 P C -0.511 176.897 177.300 0.180 0.000 1.240 45 P CA -0.368 62.790 63.100 0.097 0.000 0.798 45 P CB 1.532 33.250 31.700 0.030 0.000 0.979 46 V N 3.369 123.372 119.914 0.148 0.000 2.585 46 V HA 0.003 4.123 4.120 -0.001 0.000 0.296 46 V C 0.991 177.172 176.094 0.146 0.000 1.035 46 V CA 0.106 62.509 62.300 0.172 0.000 1.084 46 V CB -0.234 31.654 31.823 0.108 0.000 0.953 46 V HN 0.350 nan 8.190 nan 0.000 0.483 47 L N 3.080 124.418 121.223 0.192 0.000 2.399 47 L HA 0.408 4.747 4.340 -0.001 0.000 0.266 47 L C 1.659 178.594 176.870 0.108 0.000 1.114 47 L CA 0.450 55.369 54.840 0.131 0.000 0.804 47 L CB 0.459 42.618 42.059 0.167 0.000 1.146 47 L HN 0.809 nan 8.230 nan 0.000 0.451 48 D N 1.456 121.896 120.400 0.067 0.000 2.219 48 D HA -0.092 4.547 4.640 -0.001 0.000 0.205 48 D C 0.888 177.203 176.300 0.025 0.000 0.970 48 D CA 1.039 55.062 54.000 0.039 0.000 0.851 48 D CB 0.136 40.944 40.800 0.014 0.000 0.943 48 D HN 0.495 nan 8.370 nan 0.000 0.488 49 K N -0.355 120.065 120.400 0.033 0.000 2.244 49 K HA 0.410 4.730 4.320 -0.001 0.000 0.260 49 K C 0.688 177.327 176.600 0.065 0.000 0.951 49 K CA 0.203 56.445 56.287 -0.076 0.000 0.826 49 K CB 1.828 34.152 32.500 -0.294 0.000 1.108 49 K HN 0.181 nan 8.250 nan 0.000 0.433 50 T N -0.106 114.440 114.554 -0.015 0.000 2.964 50 T HA 0.173 4.522 4.350 -0.001 0.000 0.249 50 T C 0.362 175.072 174.700 0.017 0.000 1.000 50 T CA -0.093 62.077 62.100 0.117 0.000 0.992 50 T CB 0.157 69.065 68.868 0.066 0.000 1.087 50 T HN 0.384 nan 8.240 nan 0.000 0.489 51 K N 0.925 121.187 120.400 -0.230 0.000 2.253 51 K HA 0.543 4.863 4.320 -0.001 0.000 0.277 51 K C -1.720 174.701 176.600 -0.298 0.000 1.053 51 K CA -0.772 55.369 56.287 -0.244 0.000 0.892 51 K CB 0.364 32.721 32.500 -0.237 0.000 1.102 51 K HN 0.143 nan 8.250 nan 0.000 0.469 52 F N 4.522 124.425 119.950 -0.080 0.000 2.507 52 F HA 0.368 4.894 4.527 -0.001 0.000 0.325 52 F C -0.189 175.589 175.800 -0.036 0.000 1.116 52 F CA -0.862 57.111 58.000 -0.046 0.000 0.930 52 F CB 1.302 40.279 39.000 -0.038 0.000 1.146 52 F HN 0.154 nan 8.300 nan 0.000 0.447 53 L N 4.478 125.749 121.223 0.080 0.000 2.275 53 L HA 0.619 4.959 4.340 -0.001 0.000 0.288 53 L C -0.728 176.163 176.870 0.036 0.000 1.046 53 L CA -0.896 53.961 54.840 0.028 0.000 0.805 53 L CB 1.386 43.428 42.059 -0.028 0.000 1.193 53 L HN 0.282 nan 8.230 nan 0.000 0.426 54 V N 4.627 124.541 119.914 0.001 0.000 2.407 54 V HA 0.291 4.411 4.120 -0.001 0.000 0.291 54 V C -2.151 173.913 176.094 -0.049 0.000 1.018 54 V CA -1.911 60.380 62.300 -0.015 0.000 0.842 54 V CB 1.956 33.766 31.823 -0.022 0.000 0.996 54 V HN 0.607 nan 8.190 nan 0.000 0.426 55 P HA -0.045 nan 4.420 nan 0.000 0.259 55 P C 0.339 177.600 177.300 -0.064 0.000 1.163 55 P CA 0.324 63.423 63.100 -0.001 0.000 0.760 55 P CB 0.396 32.121 31.700 0.042 0.000 0.762 56 D N 2.707 123.111 120.400 0.006 0.000 2.371 56 D HA -0.197 4.442 4.640 -0.001 0.000 0.221 56 D C 1.193 177.498 176.300 0.008 0.000 0.986 56 D CA 1.135 55.122 54.000 -0.022 0.000 0.899 56 D CB -0.761 40.027 40.800 -0.020 0.000 0.902 56 D HN 0.578 nan 8.370 nan 0.000 0.530 57 H N 0.230 119.293 119.070 -0.012 0.000 2.548 57 H HA 0.088 4.643 4.556 -0.001 0.000 0.268 57 H C 1.007 176.333 175.328 -0.002 0.000 0.975 57 H CA 0.479 56.524 56.048 -0.005 0.000 1.195 57 H CB -0.757 29.003 29.762 -0.004 0.000 1.397 57 H HN 0.144 nan 8.280 nan 0.000 0.572 58 V N 1.609 121.207 119.914 -0.526 0.000 3.336 58 V HA 0.306 4.425 4.120 -0.001 0.000 0.304 58 V C 0.140 176.145 176.094 -0.149 0.000 1.073 58 V CA -0.708 61.367 62.300 -0.375 0.000 1.074 58 V CB 1.472 33.075 31.823 -0.366 0.000 1.161 58 V HN 0.544 nan 8.190 nan 0.000 0.460 59 N N 0.739 119.380 118.700 -0.098 0.000 2.653 59 N HA 0.418 5.157 4.740 -0.001 0.000 0.294 59 N C 0.503 175.983 175.510 -0.050 0.000 1.305 59 N CA -1.083 51.935 53.050 -0.054 0.000 0.827 59 N CB 0.556 39.025 38.487 -0.030 0.000 1.415 59 N HN 0.510 nan 8.380 nan 0.000 0.546 60 M N -0.089 119.489 119.600 -0.036 0.000 2.195 60 M HA -0.155 4.325 4.480 -0.001 0.000 0.260 60 M C 2.059 178.332 176.300 -0.045 0.000 1.066 60 M CA 1.992 57.269 55.300 -0.038 0.000 1.089 60 M CB -1.813 30.767 32.600 -0.034 0.000 1.377 60 M HN 0.887 nan 8.290 nan 0.000 0.411 61 S N 0.353 116.030 115.700 -0.040 0.000 2.402 61 S HA -0.175 4.295 4.470 -0.001 0.000 0.233 61 S C 2.012 176.596 174.600 -0.027 0.000 1.030 61 S CA 2.463 60.643 58.200 -0.033 0.000 1.003 61 S CB -0.713 62.472 63.200 -0.025 0.000 0.813 61 S HN 0.614 nan 8.310 nan 0.000 0.477 62 E N 1.123 121.301 120.200 -0.037 0.000 2.015 62 E HA 0.050 4.400 4.350 -0.001 0.000 0.191 62 E C 2.026 178.607 176.600 -0.032 0.000 0.991 62 E CA 1.148 57.526 56.400 -0.037 0.000 0.802 62 E CB -0.989 28.672 29.700 -0.066 0.000 0.759 62 E HN 0.647 nan 8.360 nan 0.000 0.447 63 L N 0.285 121.481 121.223 -0.045 0.000 1.990 63 L HA -0.229 4.110 4.340 -0.001 0.000 0.213 63 L C 2.848 179.708 176.870 -0.017 0.000 1.072 63 L CA 1.682 56.489 54.840 -0.054 0.000 0.755 63 L CB -0.600 41.419 42.059 -0.066 0.000 0.889 63 L HN 0.307 nan 8.230 nan 0.000 0.432 64 V N 0.270 120.181 119.914 -0.005 0.000 2.317 64 V HA -0.400 3.719 4.120 -0.001 0.000 0.251 64 V C 3.074 179.254 176.094 0.144 0.000 1.065 64 V CA 2.677 65.012 62.300 0.059 0.000 1.049 64 V CB -1.184 30.604 31.823 -0.059 0.000 0.651 64 V HN 0.621 nan 8.190 nan 0.000 0.450 65 K N -0.289 120.145 120.400 0.057 0.000 2.097 65 K HA -0.103 4.216 4.320 -0.001 0.000 0.206 65 K C 1.914 178.523 176.600 0.016 0.000 1.049 65 K CA 1.919 58.230 56.287 0.040 0.000 0.933 65 K CB -0.767 31.743 32.500 0.017 0.000 0.717 65 K HN 0.565 nan 8.250 nan 0.000 0.442 66 I N 0.509 121.079 120.570 -0.001 0.000 2.252 66 I HA -0.198 3.972 4.170 -0.001 0.000 0.245 66 I C 2.219 178.308 176.117 -0.047 0.000 1.102 66 I CA 0.850 62.143 61.300 -0.011 0.000 1.385 66 I CB -0.245 37.752 38.000 -0.006 0.000 1.064 66 I HN 0.185 nan 8.210 nan 0.000 0.414 67 I N 0.805 121.326 120.570 -0.083 0.000 2.226 67 I HA -0.226 3.944 4.170 -0.001 0.000 0.245 67 I C 2.606 178.556 176.117 -0.279 0.000 1.100 67 I CA 1.430 62.622 61.300 -0.179 0.000 1.374 67 I CB -1.460 36.475 38.000 -0.108 0.000 1.057 67 I HN 0.254 nan 8.210 nan 0.000 0.413 68 R N 0.695 121.076 120.500 -0.199 0.000 2.133 68 R HA -0.279 4.061 4.340 -0.001 0.000 0.245 68 R C 2.584 178.770 176.300 -0.190 0.000 1.137 68 R CA 2.703 58.651 56.100 -0.255 0.000 0.947 68 R CB -0.865 29.399 30.300 -0.060 0.000 0.865 68 R HN 0.466 nan 8.270 nan 0.000 0.437 69 R N 1.543 121.981 120.500 -0.104 0.000 2.073 69 R HA -0.096 4.243 4.340 -0.001 0.000 0.234 69 R C 2.183 178.435 176.300 -0.081 0.000 1.134 69 R CA 1.733 57.791 56.100 -0.070 0.000 0.952 69 R CB -1.108 29.174 30.300 -0.030 0.000 0.850 69 R HN 0.320 nan 8.270 nan 0.000 0.433 70 R N -0.101 120.348 120.500 -0.084 0.000 2.090 70 R HA 0.141 4.481 4.340 -0.001 0.000 0.228 70 R C 2.390 178.617 176.300 -0.123 0.000 1.110 70 R CA 1.294 57.357 56.100 -0.062 0.000 0.973 70 R CB -0.327 29.978 30.300 0.008 0.000 0.869 70 R HN 0.392 nan 8.270 nan 0.000 0.440 71 L N 0.849 121.932 121.223 -0.234 0.000 2.465 71 L HA -0.078 4.261 4.340 -0.001 0.000 0.224 71 L C 0.373 177.128 176.870 -0.191 0.000 1.145 71 L CA 0.670 55.343 54.840 -0.279 0.000 0.834 71 L CB -0.201 41.560 42.059 -0.496 0.000 0.944 71 L HN 0.291 nan 8.230 nan 0.000 0.451 72 Q N -0.525 119.185 119.800 -0.150 0.000 2.502 72 Q HA -0.187 4.153 4.340 -0.001 0.000 0.273 72 Q C -0.220 175.716 176.000 -0.108 0.000 1.127 72 Q CA 0.233 55.975 55.803 -0.102 0.000 0.952 72 Q CB -2.073 26.621 28.738 -0.072 0.000 1.333 72 Q HN 0.448 nan 8.270 nan 0.000 0.494 73 L N 1.051 122.185 121.223 -0.148 0.000 2.466 73 L HA 0.270 4.610 4.340 -0.001 0.000 0.257 73 L C 0.856 177.680 176.870 -0.077 0.000 1.189 73 L CA -0.104 54.656 54.840 -0.134 0.000 0.813 73 L CB 0.337 42.274 42.059 -0.203 0.000 1.118 73 L HN 0.285 nan 8.230 nan 0.000 0.471 74 N N 0.130 118.799 118.700 -0.053 0.000 2.384 74 N HA 0.372 5.111 4.740 -0.001 0.000 0.301 74 N C -2.114 173.388 175.510 -0.013 0.000 1.133 74 N CA -1.590 51.443 53.050 -0.029 0.000 0.853 74 N CB 1.223 39.696 38.487 -0.022 0.000 1.241 74 N HN 0.158 nan 8.380 nan 0.000 0.502 75 P HA -0.275 nan 4.420 nan 0.000 0.220 75 P C 0.934 178.244 177.300 0.016 0.000 1.155 75 P CA 1.793 64.898 63.100 0.009 0.000 0.880 75 P CB -0.191 31.512 31.700 0.005 0.000 0.790 76 T N -0.477 114.082 114.554 0.009 0.000 2.778 76 T HA -0.171 4.179 4.350 -0.001 0.000 0.269 76 T C 0.932 175.645 174.700 0.021 0.000 1.050 76 T CA 1.054 63.160 62.100 0.011 0.000 1.137 76 T CB -0.595 68.276 68.868 0.004 0.000 0.860 76 T HN 0.358 nan 8.240 nan 0.000 0.468 77 Q N 1.135 120.948 119.800 0.022 0.000 2.324 77 Q HA 0.478 4.818 4.340 -0.001 0.000 0.257 77 Q C -0.344 175.718 176.000 0.103 0.000 1.080 77 Q CA -0.573 55.253 55.803 0.037 0.000 0.907 77 Q CB 0.725 29.460 28.738 -0.005 0.000 1.274 77 Q HN 0.367 nan 8.270 nan 0.000 0.434 78 A N 4.005 126.884 122.820 0.099 0.000 2.362 78 A HA 0.565 4.884 4.320 -0.001 0.000 0.276 78 A C -0.548 177.161 177.584 0.209 0.000 1.153 78 A CA -0.323 51.787 52.037 0.121 0.000 0.813 78 A CB -0.135 18.892 19.000 0.045 0.000 1.081 78 A HN 0.725 nan 8.150 nan 0.000 0.507 79 F N -0.585 119.351 119.950 -0.024 0.000 2.629 79 F HA 0.834 5.361 4.527 -0.001 0.000 0.316 79 F C -0.665 175.127 175.800 -0.013 0.000 1.081 79 F CA -1.554 56.437 58.000 -0.015 0.000 0.954 79 F CB 1.237 40.234 39.000 -0.005 0.000 1.337 79 F HN 0.621 nan 8.300 nan 0.000 0.474 80 F N 2.084 121.944 119.950 -0.151 0.000 2.427 80 F HA 0.823 5.350 4.527 -0.001 0.000 0.346 80 F C -1.735 173.946 175.800 -0.199 0.000 1.120 80 F CA -1.157 56.697 58.000 -0.244 0.000 1.033 80 F CB 1.373 40.295 39.000 -0.129 0.000 1.126 80 F HN 0.706 nan 8.300 nan 0.000 0.462 81 L N 5.423 126.473 121.223 -0.288 0.000 2.295 81 L HA 0.689 5.029 4.340 -0.001 0.000 0.281 81 L C -0.545 176.316 176.870 -0.015 0.000 1.018 81 L CA -1.119 53.681 54.840 -0.066 0.000 0.841 81 L CB 0.851 42.858 42.059 -0.087 0.000 1.218 81 L HN 0.671 nan 8.230 nan 0.000 0.424 82 L N 5.411 126.674 121.223 0.066 0.000 2.295 82 L HA 0.593 4.933 4.340 -0.001 0.000 0.285 82 L C -0.380 176.573 176.870 0.139 0.000 1.035 82 L CA -0.903 53.998 54.840 0.102 0.000 0.806 82 L CB 1.795 43.950 42.059 0.160 0.000 1.214 82 L HN 0.206 nan 8.230 nan 0.000 0.426 83 V N 3.235 123.217 119.914 0.113 0.000 2.509 83 V HA 0.336 4.456 4.120 -0.001 0.000 0.284 83 V C 0.596 176.761 176.094 0.117 0.000 1.047 83 V CA -0.070 62.300 62.300 0.117 0.000 0.952 83 V CB 1.156 33.032 31.823 0.089 0.000 0.988 83 V HN 1.023 nan 8.190 nan 0.000 0.469 84 N N 2.870 121.647 118.700 0.128 0.000 1.742 84 N HA -0.312 4.428 4.740 -0.001 0.000 0.162 84 N C 0.924 176.420 175.510 -0.024 0.000 0.678 84 N CA 2.356 55.455 53.050 0.081 0.000 1.210 84 N CB -0.997 37.533 38.487 0.072 0.000 1.358 84 N HN 0.934 nan 8.380 nan 0.000 0.440 85 Q N 0.304 120.076 119.800 -0.046 0.000 2.642 85 Q HA 0.273 4.612 4.340 -0.001 0.000 0.319 85 Q C 0.137 176.094 176.000 -0.071 0.000 1.030 85 Q CA 0.767 56.484 55.803 -0.142 0.000 0.943 85 Q CB -1.208 27.490 28.738 -0.068 0.000 1.323 85 Q HN 0.666 nan 8.270 nan 0.000 0.419 86 H N -1.287 117.822 119.070 0.065 0.000 2.862 86 H HA -0.128 4.427 4.556 -0.001 0.000 0.290 86 H C -0.321 175.041 175.328 0.056 0.000 1.211 86 H CA 0.732 56.830 56.048 0.084 0.000 1.140 86 H CB -2.242 27.585 29.762 0.110 0.000 1.341 86 H HN 0.601 nan 8.280 nan 0.000 0.392 87 S N 0.670 116.456 115.700 0.143 0.000 2.580 87 S HA 0.412 4.881 4.470 -0.001 0.000 0.274 87 S C 1.175 175.815 174.600 0.067 0.000 1.329 87 S CA -0.536 57.715 58.200 0.085 0.000 1.036 87 S CB 1.024 64.259 63.200 0.058 0.000 0.919 87 S HN 0.198 nan 8.310 nan 0.000 0.515 88 M N 3.145 122.767 119.600 0.038 0.000 2.238 88 M HA 0.527 5.006 4.480 -0.001 0.000 0.350 88 M C -0.127 176.177 176.300 0.007 0.000 1.138 88 M CA -0.468 54.838 55.300 0.010 0.000 1.040 88 M CB 0.915 33.511 32.600 -0.007 0.000 1.639 88 M HN 0.527 nan 8.290 nan 0.000 0.451 89 V N 1.385 121.299 119.914 -0.001 0.000 2.769 89 V HA 0.831 4.950 4.120 -0.001 0.000 0.312 89 V C 0.625 176.710 176.094 -0.014 0.000 1.058 89 V CA -0.926 61.374 62.300 -0.001 0.000 0.952 89 V CB 1.524 33.352 31.823 0.008 0.000 1.019 89 V HN 0.991 nan 8.190 nan 0.000 0.445 90 S N 0.954 116.647 115.700 -0.011 0.000 2.558 90 S HA 0.378 4.848 4.470 -0.001 0.000 0.288 90 S C 1.248 175.834 174.600 -0.023 0.000 1.318 90 S CA 0.354 58.544 58.200 -0.017 0.000 1.056 90 S CB 0.432 63.626 63.200 -0.010 0.000 0.853 90 S HN 2.188 nan 8.310 nan 0.000 0.505 91 V N 0.828 120.723 119.914 -0.031 0.000 2.809 91 V HA -0.093 4.027 4.120 -0.001 0.000 0.256 91 V C 2.075 178.154 176.094 -0.025 0.000 1.080 91 V CA 1.838 64.117 62.300 -0.036 0.000 1.102 91 V CB -1.237 30.559 31.823 -0.044 0.000 0.705 91 V HN 0.990 nan 8.190 nan 0.000 0.475 92 S N 0.133 115.822 115.700 -0.018 0.000 2.453 92 S HA -0.047 4.423 4.470 -0.001 0.000 0.231 92 S C 1.092 175.687 174.600 -0.008 0.000 1.005 92 S CA 0.813 59.006 58.200 -0.011 0.000 0.949 92 S CB -1.167 62.029 63.200 -0.007 0.000 0.774 92 S HN 0.636 nan 8.310 nan 0.000 0.510 93 T N 5.652 120.202 114.554 -0.007 0.000 2.853 93 T HA 0.268 4.617 4.350 -0.001 0.000 0.298 93 T C -2.544 172.155 174.700 -0.001 0.000 0.978 93 T CA -0.933 61.167 62.100 0.000 0.000 1.152 93 T CB 0.648 69.519 68.868 0.004 0.000 0.914 93 T HN 0.288 nan 8.240 nan 0.000 0.539 94 P HA 0.182 nan 4.420 nan 0.000 0.271 94 P C 0.984 178.290 177.300 0.010 0.000 1.216 94 P CA -0.506 62.594 63.100 -0.000 0.000 0.776 94 P CB 0.698 32.404 31.700 0.011 0.000 0.881 95 I N 3.143 123.710 120.570 -0.005 0.000 2.361 95 I HA -0.249 3.920 4.170 -0.001 0.000 0.251 95 I C 2.224 178.379 176.117 0.063 0.000 1.133 95 I CA 1.686 62.995 61.300 0.016 0.000 1.413 95 I CB -0.877 37.110 38.000 -0.021 0.000 1.073 95 I HN 0.432 nan 8.210 nan 0.000 0.424 96 A N -0.473 122.376 122.820 0.048 0.000 1.930 96 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 96 A C 2.012 179.664 177.584 0.113 0.000 1.175 96 A CA 1.996 54.087 52.037 0.089 0.000 0.627 96 A CB -0.756 18.278 19.000 0.056 0.000 0.815 96 A HN 0.409 nan 8.150 nan 0.000 0.443 97 D N 0.014 120.456 120.400 0.071 0.000 2.097 97 D HA -0.104 4.536 4.640 -0.001 0.000 0.195 97 D C 1.855 178.195 176.300 0.066 0.000 0.989 97 D CA 1.044 55.079 54.000 0.058 0.000 0.827 97 D CB -0.271 40.551 40.800 0.037 0.000 0.966 97 D HN 0.460 nan 8.370 nan 0.000 0.456 98 I N -0.052 120.562 120.570 0.073 0.000 2.179 98 I HA -0.312 3.858 4.170 -0.001 0.000 0.242 98 I C 2.203 178.388 176.117 0.113 0.000 1.088 98 I CA 0.971 62.318 61.300 0.077 0.000 1.357 98 I CB -0.287 37.755 38.000 0.070 0.000 1.051 98 I HN 0.067 nan 8.210 nan 0.000 0.409 99 Y N 2.319 122.628 120.300 0.014 0.000 2.030 99 Y HA -0.325 4.225 4.550 -0.001 0.000 0.274 99 Y C 2.620 178.533 175.900 0.021 0.000 1.153 99 Y CA 1.862 59.973 58.100 0.017 0.000 1.115 99 Y CB -0.390 38.074 38.460 0.007 0.000 0.969 99 Y HN 0.121 nan 8.280 nan 0.000 0.488 100 E N -0.194 120.011 120.200 0.009 0.000 2.097 100 E HA -0.300 4.050 4.350 -0.001 0.000 0.196 100 E C 2.437 178.980 176.600 -0.094 0.000 1.000 100 E CA 1.984 58.329 56.400 -0.092 0.000 0.804 100 E CB -0.892 28.815 29.700 0.011 0.000 0.740 100 E HN 0.764 nan 8.360 nan 0.000 0.454 101 Q N 0.847 120.627 119.800 -0.033 0.000 2.369 101 Q HA -0.058 4.282 4.340 -0.001 0.000 0.206 101 Q C 1.439 177.424 176.000 -0.025 0.000 0.963 101 Q CA 1.308 57.099 55.803 -0.020 0.000 0.894 101 Q CB -0.039 28.702 28.738 0.006 0.000 0.965 101 Q HN 0.170 nan 8.270 nan 0.000 0.475 102 E N -0.821 119.356 120.200 -0.038 0.000 2.702 102 E HA 0.105 4.455 4.350 -0.001 0.000 0.225 102 E C -0.253 176.343 176.600 -0.008 0.000 0.942 102 E CA 0.126 56.523 56.400 -0.005 0.000 1.210 102 E CB 0.506 30.228 29.700 0.037 0.000 1.143 102 E HN 0.835 nan 8.360 nan 0.000 0.544 103 K N 1.718 122.045 120.400 -0.121 0.000 2.355 103 K HA 0.096 4.416 4.320 -0.001 0.000 0.270 103 K C 0.189 176.799 176.600 0.016 0.000 1.003 103 K CA -0.172 56.042 56.287 -0.122 0.000 0.957 103 K CB 1.245 33.404 32.500 -0.569 0.000 0.939 103 K HN -0.282 nan 8.250 nan 0.000 0.482 104 D N 1.598 122.103 120.400 0.174 0.000 2.363 104 D HA -0.043 4.596 4.640 -0.001 0.000 0.240 104 D C 1.443 177.847 176.300 0.174 0.000 1.236 104 D CA 0.824 54.965 54.000 0.237 0.000 0.927 104 D CB 0.947 42.030 40.800 0.472 0.000 1.150 104 D HN 0.750 nan 8.370 nan 0.000 0.458 105 E N 1.035 121.359 120.200 0.207 0.000 2.273 105 E HA -0.227 4.122 4.350 -0.001 0.000 0.198 105 E C 1.078 177.829 176.600 0.252 0.000 1.002 105 E CA 1.885 58.436 56.400 0.251 0.000 0.828 105 E CB -0.545 29.355 29.700 0.333 0.000 0.747 105 E HN 0.623 nan 8.360 nan 0.000 0.491 106 D N -2.712 117.801 120.400 0.188 0.000 2.340 106 D HA 0.287 4.927 4.640 -0.001 0.000 0.217 106 D C 1.463 177.749 176.300 -0.025 0.000 1.081 106 D CA 0.877 54.812 54.000 -0.108 0.000 0.842 106 D CB 0.120 40.821 40.800 -0.166 0.000 0.934 106 D HN 0.740 nan 8.370 nan 0.000 0.511 107 G N -0.459 108.364 108.800 0.038 0.000 2.258 107 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.233 107 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.233 107 G C 0.109 175.020 174.900 0.019 0.000 1.006 107 G CA -0.018 45.067 45.100 -0.025 0.000 0.620 107 G HN 0.327 nan 8.290 nan 0.000 0.511 108 F N -0.051 119.956 119.950 0.095 0.000 2.375 108 F HA 0.705 5.232 4.527 -0.001 0.000 0.313 108 F C 0.576 176.388 175.800 0.020 0.000 1.176 108 F CA -0.605 57.378 58.000 -0.028 0.000 1.142 108 F CB 0.996 39.762 39.000 -0.389 0.000 1.275 108 F HN 0.127 nan 8.300 nan 0.000 0.544 109 L N 2.079 123.433 121.223 0.217 0.000 2.325 109 L HA 0.421 4.760 4.340 -0.001 0.000 0.281 109 L C -1.636 175.226 176.870 -0.014 0.000 1.004 109 L CA -0.602 54.345 54.840 0.178 0.000 0.823 109 L CB 0.405 42.634 42.059 0.284 0.000 1.236 109 L HN 0.345 nan 8.230 nan 0.000 0.415 110 Y N 5.752 126.139 120.300 0.146 0.000 2.330 110 Y HA 0.683 5.232 4.550 -0.001 0.000 0.336 110 Y C 0.217 176.167 175.900 0.083 0.000 1.036 110 Y CA -0.240 57.916 58.100 0.094 0.000 1.125 110 Y CB 1.576 40.086 38.460 0.083 0.000 1.194 110 Y HN 0.505 nan 8.280 nan 0.000 0.469 111 M N 3.625 123.342 119.600 0.195 0.000 2.631 111 M HA 0.750 5.229 4.480 -0.001 0.000 0.288 111 M C -1.409 174.988 176.300 0.161 0.000 1.260 111 M CA -1.218 54.178 55.300 0.161 0.000 0.842 111 M CB 2.754 35.418 32.600 0.107 0.000 1.743 111 M HN 0.364 nan 8.290 nan 0.000 0.461 112 V N -0.810 119.206 119.914 0.170 0.000 2.925 112 V HA 0.690 4.810 4.120 -0.001 0.000 0.311 112 V C -1.602 174.598 176.094 0.176 0.000 1.104 112 V CA -0.907 61.468 62.300 0.125 0.000 0.954 112 V CB 1.460 33.382 31.823 0.165 0.000 1.022 112 V HN 0.821 nan 8.190 nan 0.000 0.427 113 Y N 1.737 122.152 120.300 0.191 0.000 2.387 113 Y HA 1.019 5.568 4.550 -0.001 0.000 0.336 113 Y C -0.034 175.973 175.900 0.179 0.000 1.067 113 Y CA -0.573 57.662 58.100 0.225 0.000 1.114 113 Y CB 1.562 40.211 38.460 0.315 0.000 1.208 113 Y HN 1.190 nan 8.280 nan 0.000 0.458 114 A N 1.488 124.475 122.820 0.278 0.000 2.588 114 A HA 0.814 5.134 4.320 -0.001 0.000 0.290 114 A C -1.168 176.479 177.584 0.105 0.000 1.136 114 A CA -0.569 51.510 52.037 0.070 0.000 0.681 114 A CB 1.542 20.328 19.000 -0.356 0.000 1.282 114 A HN 0.819 nan 8.150 nan 0.000 0.421 115 S N -1.294 114.420 115.700 0.023 0.000 2.745 115 S HA 0.791 5.260 4.470 -0.001 0.000 0.306 115 S C -1.029 173.551 174.600 -0.033 0.000 1.137 115 S CA 0.314 58.539 58.200 0.042 0.000 0.900 115 S CB 1.020 64.262 63.200 0.071 0.000 1.176 115 S HN 1.210 nan 8.310 nan 0.000 0.520 116 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 116 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 116 Q CA 0.000 55.784 55.803 -0.031 0.000 1.022 116 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 116 Q HN 0.000 nan 8.270 nan 0.000 0.481