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 1su2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEHDERTHVP VELRAAGVVL LNERGDILLV QEKGIPGHPE KAGLWHIPSG DATA SEQUENCE AVEDGENPQD AAVREACEET GLRVRPVKFL GAYLGRFPDG VLILRHVWLA DATA SEQUENCE EPEPGQTLAP AFTDEIAEAS FVSREDFAQL YAAGQIRMYQ TKLFYADALR DATA SEQUENCE EKGFPALPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 E N 0.825 121.005 120.200 -0.033 0.000 2.563 2 E HA 0.155 4.503 4.350 -0.003 0.000 0.292 2 E C -1.467 175.167 176.600 0.057 0.000 1.222 2 E CA 0.328 56.710 56.400 -0.030 0.000 1.039 2 E CB 0.194 29.910 29.700 0.027 0.000 1.115 2 E HN 0.939 nan 8.360 nan 0.000 0.423 3 H N -0.520 118.556 119.070 0.009 0.000 2.755 3 H HA 0.440 4.994 4.556 -0.003 0.000 0.273 3 H C -0.508 174.826 175.328 0.010 0.000 1.055 3 H CA -0.504 55.550 56.048 0.009 0.000 1.191 3 H CB 0.758 30.524 29.762 0.007 0.000 1.536 3 H HN 0.072 nan 8.280 nan 0.000 0.529 4 D N 3.013 123.575 120.400 0.271 0.000 2.358 4 D HA 0.038 4.676 4.640 -0.003 0.000 0.258 4 D C -0.200 176.141 176.300 0.069 0.000 1.223 4 D CA 0.028 54.096 54.000 0.112 0.000 0.886 4 D CB 0.897 41.765 40.800 0.113 0.000 1.120 4 D HN 0.361 nan 8.370 nan 0.000 0.482 5 E N 2.865 123.086 120.200 0.034 0.000 2.413 5 E HA 0.166 4.514 4.350 -0.003 0.000 0.263 5 E C 0.541 177.162 176.600 0.034 0.000 1.015 5 E CA -0.062 56.358 56.400 0.032 0.000 0.916 5 E CB 0.753 30.463 29.700 0.016 0.000 0.947 5 E HN 0.331 nan 8.360 nan 0.000 0.440 6 R N 0.701 121.225 120.500 0.040 0.000 2.710 6 R HA 0.334 4.672 4.340 -0.003 0.000 0.270 6 R C -0.932 175.399 176.300 0.052 0.000 1.021 6 R CA -0.782 55.344 56.100 0.042 0.000 0.889 6 R CB 0.504 30.831 30.300 0.046 0.000 1.243 6 R HN 0.551 nan 8.270 nan 0.000 0.464 7 T N -1.479 113.107 114.554 0.053 0.000 2.927 7 T HA 0.335 4.683 4.350 -0.003 0.000 0.281 7 T C -0.124 174.640 174.700 0.107 0.000 0.998 7 T CA -0.499 61.644 62.100 0.072 0.000 1.019 7 T CB 0.941 69.841 68.868 0.053 0.000 1.061 7 T HN 0.657 nan 8.240 nan 0.000 0.518 8 H N -0.275 118.804 119.070 0.016 0.000 2.548 8 H HA 0.522 5.076 4.556 -0.003 0.000 0.331 8 H C -0.942 174.397 175.328 0.018 0.000 1.093 8 H CA -0.633 55.425 56.048 0.017 0.000 1.367 8 H CB 0.621 30.393 29.762 0.017 0.000 1.455 8 H HN 0.460 nan 8.280 nan 0.000 0.519 9 V N 8.172 127.825 119.914 -0.435 0.000 2.284 9 V HA 0.254 4.372 4.120 -0.003 0.000 0.274 9 V C -2.109 173.679 176.094 -0.509 0.000 1.023 9 V CA -1.674 60.436 62.300 -0.316 0.000 0.808 9 V CB 0.551 32.277 31.823 -0.161 0.000 1.035 9 V HN 0.842 nan 8.190 nan 0.000 0.445 10 P HA 0.131 nan 4.420 nan 0.000 0.264 10 P C -0.547 176.693 177.300 -0.099 0.000 1.193 10 P CA 0.132 63.103 63.100 -0.215 0.000 0.763 10 P CB 0.687 32.382 31.700 -0.008 0.000 0.810 11 V N 4.321 124.207 119.914 -0.046 0.000 2.313 11 V HA 0.087 4.205 4.120 -0.003 0.000 0.278 11 V C 1.048 177.166 176.094 0.040 0.000 1.017 11 V CA -0.084 62.216 62.300 -0.001 0.000 0.823 11 V CB 1.021 32.847 31.823 0.005 0.000 1.010 11 V HN 0.492 nan 8.190 nan 0.000 0.443 12 E N 3.929 124.158 120.200 0.048 0.000 2.107 12 E HA 0.070 4.418 4.350 -0.003 0.000 0.191 12 E C 0.071 176.709 176.600 0.064 0.000 0.982 12 E CA 0.945 57.379 56.400 0.057 0.000 0.809 12 E CB 0.151 29.885 29.700 0.057 0.000 0.756 12 E HN 0.581 nan 8.360 nan 0.000 0.459 13 L N 1.100 122.372 121.223 0.082 0.000 2.362 13 L HA 0.554 4.892 4.340 -0.003 0.000 0.271 13 L C -0.485 176.441 176.870 0.093 0.000 1.002 13 L CA -0.986 53.907 54.840 0.090 0.000 0.818 13 L CB 1.883 44.021 42.059 0.132 0.000 1.298 13 L HN -0.050 nan 8.230 nan 0.000 0.420 14 R N 2.051 122.606 120.500 0.092 0.000 2.628 14 R HA 0.900 5.238 4.340 -0.003 0.000 0.288 14 R C -1.302 175.061 176.300 0.105 0.000 0.980 14 R CA -0.799 55.381 56.100 0.133 0.000 0.891 14 R CB 2.142 32.533 30.300 0.152 0.000 1.188 14 R HN 0.603 nan 8.270 nan 0.000 0.450 15 A N 1.598 124.503 122.820 0.141 0.000 2.380 15 A HA 0.920 5.238 4.320 -0.003 0.000 0.315 15 A C -1.167 176.518 177.584 0.168 0.000 1.101 15 A CA -0.711 51.384 52.037 0.097 0.000 0.771 15 A CB 2.005 21.029 19.000 0.040 0.000 1.287 15 A HN 0.891 nan 8.150 nan 0.000 0.436 16 A N 0.389 123.280 122.820 0.119 0.000 2.427 16 A HA 0.889 5.207 4.320 -0.003 0.000 0.298 16 A C -0.093 177.582 177.584 0.152 0.000 1.036 16 A CA 0.111 52.270 52.037 0.204 0.000 0.701 16 A CB 1.444 20.540 19.000 0.161 0.000 1.250 16 A HN 2.222 nan 8.150 nan 0.000 0.412 17 G N -0.483 108.436 108.800 0.198 0.000 2.788 17 G HA2 0.840 4.798 3.960 -0.003 0.000 0.293 17 G HA3 0.840 4.798 3.960 -0.003 0.000 0.293 17 G C -0.910 174.088 174.900 0.163 0.000 1.392 17 G CA 0.085 45.264 45.100 0.131 0.000 0.810 17 G HN 2.046 nan 8.290 nan 0.000 0.508 18 V N -2.843 117.131 119.914 0.099 0.000 3.007 18 V HA 0.818 4.936 4.120 -0.003 0.000 0.311 18 V C -0.803 175.313 176.094 0.037 0.000 1.120 18 V CA -1.055 61.303 62.300 0.096 0.000 0.980 18 V CB 1.693 33.572 31.823 0.094 0.000 1.033 18 V HN 0.671 nan 8.190 nan 0.000 0.429 19 V N 5.057 124.989 119.914 0.030 0.000 2.288 19 V HA 0.338 4.456 4.120 -0.003 0.000 0.266 19 V C -0.119 175.990 176.094 0.024 0.000 1.048 19 V CA -0.364 61.935 62.300 -0.002 0.000 0.842 19 V CB 1.000 32.836 31.823 0.021 0.000 1.064 19 V HN 0.786 nan 8.190 nan 0.000 0.472 20 L N 7.468 128.690 121.223 -0.002 0.000 2.257 20 L HA 0.566 4.904 4.340 -0.003 0.000 0.290 20 L C -0.616 176.313 176.870 0.099 0.000 1.044 20 L CA 0.187 55.060 54.840 0.055 0.000 0.810 20 L CB 1.057 43.134 42.059 0.031 0.000 1.193 20 L HN 0.466 nan 8.230 nan 0.000 0.425 21 L N 5.129 126.439 121.223 0.144 0.000 2.334 21 L HA 0.449 4.787 4.340 -0.003 0.000 0.276 21 L C 0.139 177.106 176.870 0.162 0.000 1.014 21 L CA -0.903 54.026 54.840 0.147 0.000 0.815 21 L CB 1.885 44.022 42.059 0.130 0.000 1.268 21 L HN 0.650 nan 8.230 nan 0.000 0.428 22 N N 0.633 119.371 118.700 0.064 0.000 2.495 22 N HA 0.106 4.844 4.740 -0.003 0.000 0.294 22 N C 0.452 175.959 175.510 -0.006 0.000 1.276 22 N CA -0.566 52.436 53.050 -0.081 0.000 0.973 22 N CB 0.379 38.584 38.487 -0.470 0.000 1.143 22 N HN 0.378 nan 8.380 nan 0.000 0.589 23 E N -0.341 119.860 120.200 0.001 0.000 2.333 23 E HA -0.097 4.251 4.350 -0.003 0.000 0.198 23 E C 1.019 177.730 176.600 0.186 0.000 1.007 23 E CA 0.787 57.268 56.400 0.135 0.000 0.845 23 E CB -0.157 29.583 29.700 0.066 0.000 0.766 23 E HN 0.546 nan 8.360 nan 0.000 0.507 24 R N -0.812 119.661 120.500 -0.045 0.000 2.334 24 R HA 0.137 4.475 4.340 -0.003 0.000 0.216 24 R C 1.072 177.048 176.300 -0.540 0.000 0.905 24 R CA 0.543 56.572 56.100 -0.118 0.000 1.064 24 R CB 0.589 30.828 30.300 -0.102 0.000 1.046 24 R HN 0.182 nan 8.270 nan 0.000 0.508 25 G N 1.643 109.915 108.800 -0.881 0.000 2.141 25 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.242 25 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.242 25 G C -0.414 174.282 174.900 -0.340 0.000 0.982 25 G CA -0.100 44.274 45.100 -1.209 0.000 0.662 25 G HN 0.258 nan 8.290 nan 0.000 0.527 26 D N -0.129 120.168 120.400 -0.173 0.000 2.362 26 D HA 0.455 5.093 4.640 -0.003 0.000 0.242 26 D C 0.630 176.977 176.300 0.078 0.000 1.132 26 D CA 0.014 54.026 54.000 0.020 0.000 0.907 26 D CB 1.855 42.687 40.800 0.054 0.000 1.195 26 D HN 0.382 nan 8.370 nan 0.000 0.429 27 I N 1.367 121.901 120.570 -0.059 0.000 2.460 27 I HA 0.193 4.361 4.170 -0.003 0.000 0.298 27 I C -1.032 174.970 176.117 -0.193 0.000 0.989 27 I CA -1.020 60.112 61.300 -0.280 0.000 1.173 27 I CB 1.385 38.778 38.000 -1.010 0.000 1.338 27 I HN 0.089 nan 8.210 nan 0.000 0.456 28 L N 8.425 129.462 121.223 -0.310 0.000 2.281 28 L HA 0.490 4.828 4.340 -0.003 0.000 0.285 28 L C -1.311 175.406 176.870 -0.254 0.000 1.074 28 L CA 0.281 54.785 54.840 -0.560 0.000 0.817 28 L CB 0.447 42.077 42.059 -0.714 0.000 1.168 28 L HN 0.501 nan 8.230 nan 0.000 0.434 29 L N 5.253 126.392 121.223 -0.140 0.000 2.341 29 L HA 0.685 5.023 4.340 -0.003 0.000 0.267 29 L C -0.850 176.137 176.870 0.196 0.000 1.009 29 L CA -1.123 53.764 54.840 0.079 0.000 0.819 29 L CB 2.268 44.439 42.059 0.186 0.000 1.323 29 L HN 0.227 nan 8.230 nan 0.000 0.425 30 V N 1.227 121.177 119.914 0.061 0.000 2.459 30 V HA 0.358 4.476 4.120 -0.003 0.000 0.295 30 V C -0.373 175.418 176.094 -0.504 0.000 1.029 30 V CA -0.558 61.640 62.300 -0.170 0.000 0.874 30 V CB 1.645 33.334 31.823 -0.224 0.000 0.985 30 V HN 0.760 nan 8.190 nan 0.000 0.438 31 Q N 2.883 122.275 119.800 -0.679 0.000 2.293 31 Q HA 0.422 4.761 4.340 -0.003 0.000 0.261 31 Q C -0.396 175.281 176.000 -0.538 0.000 0.960 31 Q CA -0.613 54.543 55.803 -1.079 0.000 0.882 31 Q CB 1.573 29.230 28.738 -1.802 0.000 1.275 31 Q HN 0.796 nan 8.270 nan 0.000 0.445 32 E N 2.244 122.208 120.200 -0.394 0.000 2.392 32 E HA 0.020 4.368 4.350 -0.003 0.000 0.259 32 E C -0.701 175.802 176.600 -0.163 0.000 1.108 32 E CA -0.163 56.148 56.400 -0.149 0.000 0.916 32 E CB 0.658 30.332 29.700 -0.043 0.000 0.989 32 E HN 0.312 nan 8.360 nan 0.000 0.432 33 K N 1.642 121.992 120.400 -0.083 0.000 2.307 33 K HA 0.171 4.489 4.320 -0.003 0.000 0.240 33 K C -0.339 176.224 176.600 -0.061 0.000 1.214 33 K CA 0.222 56.466 56.287 -0.072 0.000 1.149 33 K CB -0.629 31.849 32.500 -0.037 0.000 1.668 33 K HN 0.707 nan 8.250 nan 0.000 0.314 34 G N 3.246 111.996 108.800 -0.083 0.000 3.188 34 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.683 34 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.683 34 G C -0.012 174.865 174.900 -0.038 0.000 1.164 34 G CA -0.088 44.975 45.100 -0.061 0.000 1.059 34 G HN 0.757 nan 8.290 nan 0.000 0.570 35 I N 1.840 122.393 120.570 -0.028 0.000 2.496 35 I HA 0.415 4.583 4.170 -0.003 0.000 0.285 35 I C -1.120 174.996 176.117 -0.002 0.000 1.080 35 I CA -2.179 59.117 61.300 -0.007 0.000 1.404 35 I CB 1.351 39.353 38.000 0.004 0.000 1.403 35 I HN 0.182 nan 8.210 nan 0.000 0.539 36 P HA -0.125 nan 4.420 nan 0.000 0.218 36 P C 1.264 178.569 177.300 0.009 0.000 1.146 36 P CA 1.621 64.722 63.100 0.002 0.000 0.820 36 P CB -0.144 31.560 31.700 0.007 0.000 0.778 37 G N -0.520 108.295 108.800 0.025 0.000 2.460 37 G HA2 -0.270 3.688 3.960 -0.003 0.000 1.026 37 G HA3 -0.270 3.688 3.960 -0.003 0.000 1.026 37 G C 0.233 175.169 174.900 0.060 0.000 1.344 37 G CA 0.633 45.764 45.100 0.051 0.000 0.997 37 G HN 0.429 nan 8.290 nan 0.000 0.660 38 H N 0.016 119.085 119.070 -0.000 0.000 2.509 38 H HA 0.416 4.970 4.556 -0.003 0.000 0.360 38 H C -2.067 173.260 175.328 -0.002 0.000 1.398 38 H CA -1.081 54.967 56.048 -0.001 0.000 1.429 38 H CB 0.221 29.983 29.762 -0.000 0.000 1.611 38 H HN 0.197 nan 8.280 nan 0.000 0.606 39 P HA -0.078 nan 4.420 nan 0.000 0.191 39 P C -1.243 175.899 177.300 -0.263 0.000 0.942 39 P CA 1.320 63.916 63.100 -0.839 0.000 1.312 39 P CB -0.337 30.808 31.700 -0.926 0.000 1.452 40 E N 1.482 121.616 120.200 -0.109 0.000 3.939 40 E HA -0.006 4.342 4.350 -0.003 0.000 0.383 40 E C -0.036 176.559 176.600 -0.008 0.000 1.054 40 E CA -0.315 56.077 56.400 -0.014 0.000 0.820 40 E CB 0.774 30.513 29.700 0.066 0.000 1.254 40 E HN -0.098 nan 8.360 nan 0.000 0.517 41 K N 1.341 121.729 120.400 -0.021 0.000 2.063 41 K HA 0.308 4.626 4.320 -0.003 0.000 0.204 41 K C 0.884 177.472 176.600 -0.019 0.000 1.039 41 K CA 1.593 57.866 56.287 -0.023 0.000 0.957 41 K CB -0.103 32.374 32.500 -0.037 0.000 0.764 41 K HN 0.675 nan 8.250 nan 0.000 0.447 42 A N 0.195 123.001 122.820 -0.024 0.000 2.798 42 A HA -0.145 4.173 4.320 -0.003 0.000 0.282 42 A C 0.795 178.348 177.584 -0.051 0.000 1.464 42 A CA 0.810 52.836 52.037 -0.018 0.000 0.844 42 A CB -2.528 16.483 19.000 0.017 0.000 1.006 42 A HN 0.553 nan 8.150 nan 0.000 0.577 43 G N -1.578 107.157 108.800 -0.108 0.000 2.953 43 G HA2 0.033 3.991 3.960 -0.003 0.000 0.304 43 G HA3 0.033 3.991 3.960 -0.003 0.000 0.304 43 G C 0.155 174.904 174.900 -0.253 0.000 0.243 43 G CA 0.573 45.555 45.100 -0.197 0.000 1.218 43 G HN 1.244 nan 8.290 nan 0.000 0.250 44 L N 1.030 122.158 121.223 -0.159 0.000 2.439 44 L HA 0.539 4.877 4.340 -0.003 0.000 0.259 44 L C 0.237 176.985 176.870 -0.203 0.000 1.129 44 L CA -0.682 54.123 54.840 -0.058 0.000 0.803 44 L CB 1.039 43.137 42.059 0.065 0.000 1.161 44 L HN 0.636 nan 8.230 nan 0.000 0.462 45 W N -0.180 121.127 121.300 0.013 0.000 2.570 45 W HA 0.489 5.148 4.660 -0.002 0.000 0.337 45 W C -0.170 176.378 176.519 0.049 0.000 1.067 45 W CA -0.114 57.203 57.345 -0.047 0.000 1.229 45 W CB 1.090 30.538 29.460 -0.020 0.000 1.355 45 W HN 0.488 nan 8.180 nan 0.000 0.555 46 H N -0.378 118.872 119.070 0.300 0.000 2.990 46 H HA 0.596 5.150 4.556 -0.003 0.000 0.336 46 H C -0.455 174.980 175.328 0.179 0.000 1.306 46 H CA -1.598 54.580 56.048 0.218 0.000 1.118 46 H CB 0.311 30.159 29.762 0.142 0.000 1.856 46 H HN 0.445 nan 8.280 nan 0.000 0.538 47 I N -1.772 119.006 120.570 0.347 0.000 2.882 47 I HA 0.384 4.552 4.170 -0.003 0.000 0.286 47 I C -2.195 174.091 176.117 0.281 0.000 1.139 47 I CA -2.274 59.154 61.300 0.212 0.000 1.379 47 I CB 0.391 38.468 38.000 0.129 0.000 1.410 47 I HN 0.267 nan 8.210 nan 0.000 0.594 48 P HA 0.019 nan 4.420 nan 0.000 0.258 48 P C -0.578 176.792 177.300 0.116 0.000 1.214 48 P CA 0.597 63.775 63.100 0.130 0.000 0.872 48 P CB 0.163 31.886 31.700 0.038 0.000 0.890 49 S N 2.701 118.467 115.700 0.110 0.000 2.685 49 S HA 0.926 5.394 4.470 -0.003 0.000 0.282 49 S C -0.519 174.096 174.600 0.026 0.000 1.159 49 S CA -0.413 57.821 58.200 0.057 0.000 0.833 49 S CB 2.153 65.384 63.200 0.052 0.000 1.151 49 S HN 0.353 nan 8.310 nan 0.000 0.485 50 G N -0.220 108.592 108.800 0.019 0.000 2.645 50 G HA2 0.720 4.678 3.960 -0.003 0.000 0.292 50 G HA3 0.720 4.678 3.960 -0.003 0.000 0.292 50 G C -0.730 174.176 174.900 0.010 0.000 1.415 50 G CA -0.322 44.782 45.100 0.006 0.000 0.785 50 G HN 1.320 nan 8.290 nan 0.000 0.483 51 A N -0.557 122.266 122.820 0.004 0.000 2.477 51 A HA 0.535 4.853 4.320 -0.003 0.000 0.246 51 A C 0.286 177.869 177.584 -0.001 0.000 1.078 51 A CA -0.100 51.942 52.037 0.008 0.000 0.770 51 A CB 0.399 19.400 19.000 0.003 0.000 1.011 51 A HN 1.194 nan 8.150 nan 0.000 0.494 52 V N 4.333 124.249 119.914 0.002 0.000 2.432 52 V HA 0.148 4.267 4.120 -0.003 0.000 0.271 52 V C 0.248 176.335 176.094 -0.012 0.000 1.046 52 V CA -0.657 61.632 62.300 -0.019 0.000 0.945 52 V CB 0.794 32.595 31.823 -0.036 0.000 0.992 52 V HN 0.926 nan 8.190 nan 0.000 0.471 53 E N 2.553 122.741 120.200 -0.020 0.000 2.418 53 E HA 0.030 4.378 4.350 -0.003 0.000 0.261 53 E C -0.218 176.376 176.600 -0.009 0.000 1.070 53 E CA -0.261 56.130 56.400 -0.014 0.000 0.931 53 E CB 0.430 30.119 29.700 -0.019 0.000 0.954 53 E HN 0.725 nan 8.360 nan 0.000 0.439 54 D N -0.233 120.166 120.400 -0.002 0.000 2.450 54 D HA 0.212 4.851 4.640 -0.003 0.000 0.247 54 D C 1.114 177.413 176.300 -0.001 0.000 1.162 54 D CA 1.642 55.645 54.000 0.004 0.000 0.879 54 D CB 0.158 40.963 40.800 0.008 0.000 1.163 54 D HN 0.547 nan 8.370 nan 0.000 0.472 55 G N 3.106 111.907 108.800 0.000 0.000 2.225 55 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.254 55 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.254 55 G C 0.311 175.201 174.900 -0.016 0.000 0.988 55 G CA 0.458 45.556 45.100 -0.005 0.000 0.625 55 G HN 0.741 nan 8.290 nan 0.000 0.527 56 E N 0.948 121.134 120.200 -0.024 0.000 2.343 56 E HA 0.414 4.762 4.350 -0.003 0.000 0.269 56 E C 0.346 176.914 176.600 -0.052 0.000 1.047 56 E CA -0.743 55.634 56.400 -0.038 0.000 0.874 56 E CB 0.542 30.216 29.700 -0.043 0.000 1.033 56 E HN 0.184 nan 8.360 nan 0.000 0.409 57 N N 3.610 122.271 118.700 -0.064 0.000 2.447 57 N HA -0.016 4.722 4.740 -0.003 0.000 0.263 57 N C -1.718 173.718 175.510 -0.124 0.000 1.226 57 N CA -1.087 51.914 53.050 -0.081 0.000 0.906 57 N CB 0.939 39.375 38.487 -0.086 0.000 1.060 57 N HN 0.403 nan 8.380 nan 0.000 0.468 58 P HA -0.163 nan 4.420 nan 0.000 0.215 58 P C 1.303 178.419 177.300 -0.306 0.000 1.153 58 P CA 1.311 64.308 63.100 -0.173 0.000 0.853 58 P CB 0.179 31.753 31.700 -0.210 0.000 0.788 59 Q N -0.390 119.112 119.800 -0.498 0.000 2.061 59 Q HA -0.208 4.130 4.340 -0.003 0.000 0.204 59 Q C 1.482 177.096 176.000 -0.644 0.000 0.984 59 Q CA 1.764 56.905 55.803 -1.104 0.000 0.846 59 Q CB -0.404 27.862 28.738 -0.786 0.000 0.902 59 Q HN 0.175 nan 8.270 nan 0.000 0.421 60 D N -0.003 120.182 120.400 -0.358 0.000 2.144 60 D HA -0.124 4.514 4.640 -0.003 0.000 0.199 60 D C 1.682 177.863 176.300 -0.199 0.000 0.984 60 D CA 1.222 55.079 54.000 -0.238 0.000 0.834 60 D CB -0.216 40.491 40.800 -0.155 0.000 0.955 60 D HN 0.401 nan 8.370 nan 0.000 0.465 61 A N 1.144 123.852 122.820 -0.187 0.000 1.902 61 A HA -0.058 4.261 4.320 -0.003 0.000 0.217 61 A C 2.335 179.853 177.584 -0.111 0.000 1.181 61 A CA 2.114 54.078 52.037 -0.123 0.000 0.623 61 A CB -0.654 18.289 19.000 -0.095 0.000 0.818 61 A HN 0.234 nan 8.150 nan 0.000 0.443 62 A N -0.554 122.167 122.820 -0.165 0.000 1.902 62 A HA -0.021 4.297 4.320 -0.003 0.000 0.217 62 A C 2.237 179.763 177.584 -0.096 0.000 1.181 62 A CA 1.857 53.839 52.037 -0.091 0.000 0.623 62 A CB -0.932 18.004 19.000 -0.107 0.000 0.818 62 A HN 0.394 nan 8.150 nan 0.000 0.443 63 V N 0.191 120.007 119.914 -0.162 0.000 2.358 63 V HA -0.256 3.862 4.120 -0.003 0.000 0.246 63 V C 2.673 178.721 176.094 -0.077 0.000 1.047 63 V CA 2.313 64.543 62.300 -0.117 0.000 1.035 63 V CB -0.841 30.896 31.823 -0.144 0.000 0.658 63 V HN 0.734 nan 8.190 nan 0.000 0.452 64 R N 0.096 120.546 120.500 -0.082 0.000 2.070 64 R HA -0.179 4.159 4.340 -0.003 0.000 0.233 64 R C 2.303 178.577 176.300 -0.043 0.000 1.137 64 R CA 1.795 57.860 56.100 -0.059 0.000 0.945 64 R CB -0.295 29.969 30.300 -0.060 0.000 0.845 64 R HN 0.429 nan 8.270 nan 0.000 0.430 65 E N 0.566 120.744 120.200 -0.038 0.000 2.085 65 E HA -0.186 4.162 4.350 -0.003 0.000 0.194 65 E C 1.939 178.530 176.600 -0.014 0.000 0.994 65 E CA 1.403 57.792 56.400 -0.019 0.000 0.801 65 E CB -0.346 29.351 29.700 -0.005 0.000 0.743 65 E HN 0.522 nan 8.360 nan 0.000 0.453 66 A N 0.785 123.596 122.820 -0.016 0.000 1.908 66 A HA -0.231 4.087 4.320 -0.003 0.000 0.218 66 A C 2.603 180.172 177.584 -0.026 0.000 1.181 66 A CA 1.694 53.722 52.037 -0.014 0.000 0.627 66 A CB -1.140 17.853 19.000 -0.012 0.000 0.818 66 A HN 0.437 nan 8.150 nan 0.000 0.445 67 C N -0.407 118.876 119.300 -0.029 0.000 2.446 67 C HA -0.056 4.402 4.460 -0.003 0.000 0.277 67 C C 2.572 177.538 174.990 -0.041 0.000 1.275 67 C CA 1.387 60.386 59.018 -0.032 0.000 1.727 67 C CB -1.334 26.387 27.740 -0.032 0.000 2.010 67 C HN 0.699 nan 8.230 nan 0.000 0.486 68 E N 0.136 120.313 120.200 -0.039 0.000 2.118 68 E HA -0.207 4.141 4.350 -0.003 0.000 0.195 68 E C 2.097 178.664 176.600 -0.055 0.000 0.992 68 E CA 1.571 57.945 56.400 -0.043 0.000 0.804 68 E CB -0.136 29.544 29.700 -0.033 0.000 0.741 68 E HN 0.740 nan 8.360 nan 0.000 0.458 69 E N -0.621 119.552 120.200 -0.045 0.000 2.190 69 E HA -0.062 4.286 4.350 -0.003 0.000 0.191 69 E C 1.948 178.497 176.600 -0.085 0.000 0.978 69 E CA 1.426 57.795 56.400 -0.052 0.000 0.839 69 E CB 0.279 29.973 29.700 -0.009 0.000 0.787 69 E HN 0.256 nan 8.360 nan 0.000 0.473 70 T N -3.750 110.758 114.554 -0.075 0.000 2.985 70 T HA 0.308 4.656 4.350 -0.003 0.000 0.254 70 T C 1.556 176.211 174.700 -0.076 0.000 1.021 70 T CA 0.480 62.529 62.100 -0.085 0.000 0.957 70 T CB 0.938 69.757 68.868 -0.082 0.000 1.047 70 T HN 0.231 nan 8.240 nan 0.000 0.511 71 G N 1.514 110.274 108.800 -0.067 0.000 2.179 71 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.260 71 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.260 71 G C -0.109 174.779 174.900 -0.020 0.000 0.977 71 G CA 0.266 45.335 45.100 -0.051 0.000 0.641 71 G HN 0.644 nan 8.290 nan 0.000 0.533 72 L N 1.171 122.387 121.223 -0.011 0.000 2.295 72 L HA 0.580 4.918 4.340 -0.003 0.000 0.285 72 L C 0.550 177.424 176.870 0.007 0.000 1.035 72 L CA -1.217 53.631 54.840 0.015 0.000 0.806 72 L CB 1.117 43.202 42.059 0.043 0.000 1.214 72 L HN -0.037 nan 8.230 nan 0.000 0.426 73 R N 2.989 123.496 120.500 0.011 0.000 2.298 73 R HA 0.411 4.749 4.340 -0.003 0.000 0.310 73 R C -0.429 175.878 176.300 0.013 0.000 1.068 73 R CA -0.334 55.767 56.100 0.002 0.000 0.957 73 R CB 1.199 31.498 30.300 -0.000 0.000 1.003 73 R HN 0.506 nan 8.270 nan 0.000 0.454 74 V N 0.655 120.571 119.914 0.003 0.000 2.960 74 V HA 0.781 4.899 4.120 -0.003 0.000 0.315 74 V C -0.468 175.624 176.094 -0.002 0.000 1.087 74 V CA -1.347 60.962 62.300 0.015 0.000 0.982 74 V CB 2.297 34.133 31.823 0.022 0.000 1.039 74 V HN 0.704 nan 8.190 nan 0.000 0.437 75 R N 2.911 123.419 120.500 0.013 0.000 2.732 75 R HA 0.784 5.123 4.340 -0.003 0.000 0.278 75 R C -2.846 173.459 176.300 0.008 0.000 0.976 75 R CA -2.261 53.838 56.100 -0.002 0.000 0.963 75 R CB 0.596 30.902 30.300 0.010 0.000 1.150 75 R HN 0.619 nan 8.270 nan 0.000 0.478 76 P HA 0.107 nan 4.420 nan 0.000 0.293 76 P C -0.296 177.056 177.300 0.088 0.000 1.300 76 P CA -0.499 62.603 63.100 0.003 0.000 0.792 76 P CB 1.645 33.225 31.700 -0.200 0.000 0.925 77 V N 3.328 123.339 119.914 0.162 0.000 2.672 77 V HA 0.169 4.287 4.120 -0.003 0.000 0.242 77 V C 0.984 177.200 176.094 0.203 0.000 1.059 77 V CA 1.306 63.698 62.300 0.153 0.000 1.081 77 V CB -0.463 31.439 31.823 0.132 0.000 0.752 77 V HN 0.607 nan 8.190 nan 0.000 0.472 78 K N -0.542 120.032 120.400 0.289 0.000 2.572 78 K HA 0.274 4.592 4.320 -0.003 0.000 0.263 78 K C -1.728 175.058 176.600 0.310 0.000 0.932 78 K CA -0.718 55.744 56.287 0.292 0.000 0.838 78 K CB 1.891 34.494 32.500 0.171 0.000 1.366 78 K HN -0.019 nan 8.250 nan 0.000 0.425 79 F N 5.093 125.078 119.950 0.058 0.000 2.484 79 F HA 0.203 4.728 4.527 -0.003 0.000 0.360 79 F C 0.243 175.891 175.800 -0.253 0.000 1.101 79 F CA 0.106 57.835 58.000 -0.451 0.000 1.251 79 F CB 0.529 39.313 39.000 -0.361 0.000 1.132 79 F HN 0.531 nan 8.300 nan 0.000 0.570 80 L N 4.223 124.837 121.223 -1.014 0.000 2.362 80 L HA 0.475 4.813 4.340 -0.003 0.000 0.204 80 L C 1.032 177.491 176.870 -0.684 0.000 1.060 80 L CA 0.447 54.945 54.840 -0.570 0.000 0.827 80 L CB -0.273 41.620 42.059 -0.276 0.000 1.027 80 L HN 0.836 nan 8.230 nan 0.000 0.474 81 G N -0.645 107.287 108.800 -1.446 0.000 2.316 81 G HA2 0.558 4.516 3.960 -0.003 0.000 0.296 81 G HA3 0.558 4.516 3.960 -0.003 0.000 0.296 81 G C -2.215 172.366 174.900 -0.532 0.000 1.399 81 G CA 0.042 44.719 45.100 -0.705 0.000 0.833 81 G HN 0.132 nan 8.290 nan 0.000 0.565 82 A N -0.618 122.211 122.820 0.016 0.000 2.515 82 A HA 0.991 5.309 4.320 -0.003 0.000 0.298 82 A C -1.084 176.587 177.584 0.145 0.000 1.059 82 A CA -0.556 51.456 52.037 -0.042 0.000 0.698 82 A CB 1.435 20.336 19.000 -0.164 0.000 1.289 82 A HN 2.181 nan 8.150 nan 0.000 0.404 83 Y N -0.462 119.807 120.300 -0.052 0.000 2.588 83 Y HA 0.816 5.364 4.550 -0.003 0.000 0.343 83 Y C -1.422 174.445 175.900 -0.056 0.000 1.065 83 Y CA -1.561 56.529 58.100 -0.017 0.000 1.038 83 Y CB 1.282 39.764 38.460 0.037 0.000 1.297 83 Y HN 0.628 nan 8.280 nan 0.000 0.467 84 L N 2.227 123.492 121.223 0.070 0.000 2.317 84 L HA 0.955 5.293 4.340 -0.003 0.000 0.281 84 L C -0.088 176.774 176.870 -0.012 0.000 1.024 84 L CA -0.178 54.642 54.840 -0.033 0.000 0.810 84 L CB 1.630 43.678 42.059 -0.018 0.000 1.240 84 L HN 1.024 nan 8.230 nan 0.000 0.427 85 G N 3.523 112.256 108.800 -0.112 0.000 2.605 85 G HA2 0.663 4.621 3.960 -0.003 0.000 0.296 85 G HA3 0.663 4.621 3.960 -0.003 0.000 0.296 85 G C -1.702 173.057 174.900 -0.235 0.000 1.304 85 G CA -0.772 44.229 45.100 -0.165 0.000 0.941 85 G HN 0.614 nan 8.290 nan 0.000 0.475 86 R N 0.680 121.027 120.500 -0.254 0.000 2.514 86 R HA 0.476 4.814 4.340 -0.003 0.000 0.296 86 R C -1.105 175.056 176.300 -0.232 0.000 1.012 86 R CA -0.629 55.353 56.100 -0.195 0.000 0.897 86 R CB 1.114 31.375 30.300 -0.065 0.000 1.184 86 R HN 0.338 nan 8.270 nan 0.000 0.440 87 F N 4.493 124.449 119.950 0.009 0.000 2.440 87 F HA 0.275 4.800 4.527 -0.003 0.000 0.323 87 F C -1.043 174.763 175.800 0.011 0.000 1.192 87 F CA -1.780 56.225 58.000 0.010 0.000 1.252 87 F CB 0.354 39.357 39.000 0.004 0.000 1.214 87 F HN 0.518 nan 8.300 nan 0.000 0.578 88 P HA -0.190 nan 4.420 nan 0.000 0.217 88 P C 0.669 178.029 177.300 0.098 0.000 1.148 88 P CA 1.616 64.788 63.100 0.120 0.000 0.828 88 P CB -0.052 31.710 31.700 0.104 0.000 0.783 89 D N -2.191 118.278 120.400 0.115 0.000 2.349 89 D HA 0.065 4.703 4.640 -0.003 0.000 0.224 89 D C 1.436 177.782 176.300 0.077 0.000 1.029 89 D CA 0.755 54.801 54.000 0.076 0.000 0.879 89 D CB -0.885 39.946 40.800 0.052 0.000 0.906 89 D HN 0.253 nan 8.370 nan 0.000 0.528 90 G N -0.713 108.145 108.800 0.097 0.000 2.194 90 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.236 90 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.236 90 G C 0.212 175.165 174.900 0.089 0.000 0.987 90 G CA 0.036 45.179 45.100 0.073 0.000 0.635 90 G HN 0.380 nan 8.290 nan 0.000 0.520 91 V N 2.250 122.253 119.914 0.148 0.000 2.585 91 V HA 0.369 4.487 4.120 -0.003 0.000 0.296 91 V C 1.143 177.345 176.094 0.179 0.000 1.035 91 V CA 0.255 62.659 62.300 0.175 0.000 1.084 91 V CB 1.273 33.231 31.823 0.225 0.000 0.953 91 V HN 0.350 nan 8.190 nan 0.000 0.483 92 L N 6.049 127.330 121.223 0.098 0.000 2.325 92 L HA 0.616 4.955 4.340 -0.003 0.000 0.279 92 L C -0.229 176.673 176.870 0.054 0.000 1.054 92 L CA -0.230 54.628 54.840 0.031 0.000 0.804 92 L CB 1.540 43.597 42.059 -0.003 0.000 1.200 92 L HN 0.570 nan 8.230 nan 0.000 0.436 93 I N 3.605 124.162 120.570 -0.022 0.000 2.499 93 I HA 0.346 4.514 4.170 -0.003 0.000 0.288 93 I C -1.503 174.559 176.117 -0.092 0.000 1.048 93 I CA -0.804 60.496 61.300 -0.000 0.000 1.062 93 I CB 1.992 40.022 38.000 0.051 0.000 1.238 93 I HN 0.404 nan 8.210 nan 0.000 0.426 94 L N 8.284 129.471 121.223 -0.060 0.000 2.280 94 L HA 0.540 4.878 4.340 -0.003 0.000 0.287 94 L C -0.606 176.158 176.870 -0.178 0.000 1.023 94 L CA -0.055 54.692 54.840 -0.155 0.000 0.819 94 L CB 0.860 42.858 42.059 -0.101 0.000 1.212 94 L HN 0.547 nan 8.230 nan 0.000 0.420 95 R N 4.680 124.931 120.500 -0.416 0.000 2.312 95 R HA 0.446 4.784 4.340 -0.003 0.000 0.311 95 R C -0.818 175.265 176.300 -0.360 0.000 1.004 95 R CA -0.524 55.350 56.100 -0.376 0.000 0.902 95 R CB 0.876 30.737 30.300 -0.732 0.000 1.073 95 R HN 0.647 nan 8.270 nan 0.000 0.457 96 H N 1.402 120.397 119.070 -0.126 0.000 2.492 96 H HA 0.429 4.983 4.556 -0.003 0.000 0.345 96 H C -0.661 174.535 175.328 -0.220 0.000 1.136 96 H CA -0.981 54.996 56.048 -0.118 0.000 1.202 96 H CB 2.215 32.061 29.762 0.140 0.000 1.524 96 H HN 0.166 nan 8.280 nan 0.000 0.506 97 V N 3.140 122.746 119.914 -0.514 0.000 2.577 97 V HA 0.177 4.295 4.120 -0.003 0.000 0.303 97 V C -0.737 174.949 176.094 -0.679 0.000 1.042 97 V CA -0.864 61.111 62.300 -0.542 0.000 0.872 97 V CB 2.403 33.605 31.823 -1.034 0.000 0.998 97 V HN 0.708 nan 8.190 nan 0.000 0.423 98 W N 3.930 125.120 121.300 -0.182 0.000 2.689 98 W HA 0.597 5.255 4.660 -0.004 0.000 0.340 98 W C -0.551 175.933 176.519 -0.060 0.000 1.060 98 W CA -0.892 56.405 57.345 -0.080 0.000 1.218 98 W CB 2.265 31.742 29.460 0.028 0.000 1.410 98 W HN 0.465 nan 8.180 nan 0.000 0.528 99 L N 2.913 124.248 121.223 0.187 0.000 2.349 99 L HA 0.642 4.980 4.340 -0.003 0.000 0.275 99 L C -0.291 176.694 176.870 0.191 0.000 1.115 99 L CA 0.348 55.278 54.840 0.150 0.000 0.820 99 L CB 0.473 42.611 42.059 0.132 0.000 1.135 99 L HN 0.366 nan 8.230 nan 0.000 0.445 100 A N 4.314 127.222 122.820 0.147 0.000 2.566 100 A HA 0.852 5.170 4.320 -0.003 0.000 0.292 100 A C -1.190 176.462 177.584 0.115 0.000 1.112 100 A CA -0.672 51.439 52.037 0.124 0.000 0.707 100 A CB 1.247 20.307 19.000 0.100 0.000 1.302 100 A HN 0.744 nan 8.150 nan 0.000 0.409 101 E N 0.898 121.158 120.200 0.099 0.000 2.293 101 E HA 0.503 4.851 4.350 -0.003 0.000 0.270 101 E C -2.839 173.813 176.600 0.088 0.000 0.879 101 E CA -1.921 54.541 56.400 0.104 0.000 0.756 101 E CB 3.041 32.797 29.700 0.094 0.000 1.208 101 E HN 0.506 nan 8.360 nan 0.000 0.428 102 P HA 0.086 nan 4.420 nan 0.000 0.278 102 P C -0.758 176.579 177.300 0.060 0.000 1.238 102 P CA -0.284 62.871 63.100 0.092 0.000 0.794 102 P CB 0.938 32.722 31.700 0.141 0.000 0.955 103 E N 3.005 123.232 120.200 0.045 0.000 2.404 103 E HA 0.150 4.498 4.350 -0.003 0.000 0.261 103 E C -1.690 174.928 176.600 0.031 0.000 1.074 103 E CA -1.499 54.919 56.400 0.031 0.000 0.917 103 E CB -0.265 29.448 29.700 0.020 0.000 0.965 103 E HN 0.445 nan 8.360 nan 0.000 0.433 104 P HA -0.015 nan 4.420 nan 0.000 0.272 104 P C 0.253 177.563 177.300 0.016 0.000 1.240 104 P CA 0.046 63.156 63.100 0.017 0.000 0.791 104 P CB 0.424 32.132 31.700 0.013 0.000 0.978 105 G N 0.339 109.146 108.800 0.012 0.000 2.314 105 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.292 105 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.292 105 G C -0.159 174.752 174.900 0.018 0.000 1.059 105 G CA -0.013 45.094 45.100 0.012 0.000 0.982 105 G HN 0.672 nan 8.290 nan 0.000 0.505 106 Q N -0.787 119.029 119.800 0.026 0.000 2.399 106 Q HA 0.678 5.016 4.340 -0.003 0.000 0.276 106 Q C -0.465 175.563 176.000 0.046 0.000 1.098 106 Q CA -0.655 55.169 55.803 0.035 0.000 0.827 106 Q CB 1.997 30.762 28.738 0.045 0.000 1.386 106 Q HN 0.221 nan 8.270 nan 0.000 0.443 107 T N 1.584 116.166 114.554 0.046 0.000 2.807 107 T HA 0.304 4.652 4.350 -0.003 0.000 0.279 107 T C -0.785 173.954 174.700 0.065 0.000 0.993 107 T CA -0.633 61.501 62.100 0.056 0.000 0.970 107 T CB 0.757 69.649 68.868 0.040 0.000 0.950 107 T HN 0.310 nan 8.240 nan 0.000 0.441 108 L N 3.656 124.938 121.223 0.098 0.000 2.477 108 L HA 0.520 4.858 4.340 -0.003 0.000 0.272 108 L C 0.046 176.942 176.870 0.043 0.000 1.157 108 L CA 0.294 55.187 54.840 0.089 0.000 0.889 108 L CB -0.289 41.858 42.059 0.147 0.000 1.158 108 L HN 0.802 nan 8.230 nan 0.000 0.473 109 A N 6.830 129.642 122.820 -0.013 0.000 2.984 109 A HA 0.620 4.938 4.320 -0.003 0.000 0.320 109 A C -2.555 174.913 177.584 -0.194 0.000 1.142 109 A CA -1.110 50.887 52.037 -0.067 0.000 0.772 109 A CB -0.166 18.804 19.000 -0.049 0.000 1.195 109 A HN 0.609 nan 8.150 nan 0.000 0.459 110 P HA 0.251 nan 4.420 nan 0.000 0.267 110 P C 0.097 176.921 177.300 -0.792 0.000 1.200 110 P CA 0.253 63.092 63.100 -0.435 0.000 0.772 110 P CB 0.794 32.309 31.700 -0.308 0.000 0.855 111 A N 3.499 126.023 122.820 -0.494 0.000 2.391 111 A HA 0.411 4.729 4.320 -0.003 0.000 0.316 111 A C -0.598 176.792 177.584 -0.324 0.000 1.381 111 A CA -0.417 51.379 52.037 -0.401 0.000 0.998 111 A CB -0.927 17.964 19.000 -0.182 0.000 1.147 111 A HN 0.318 nan 8.150 nan 0.000 0.545 112 F N 2.505 122.448 119.950 -0.012 0.000 2.472 112 F HA 0.448 4.973 4.527 -0.003 0.000 0.364 112 F C 1.342 177.132 175.800 -0.018 0.000 1.090 112 F CA 0.263 58.252 58.000 -0.019 0.000 1.188 112 F CB 0.658 39.648 39.000 -0.017 0.000 1.105 112 F HN 0.624 nan 8.300 nan 0.000 0.536 113 T N -1.861 112.782 114.554 0.148 0.000 2.716 113 T HA 0.346 4.694 4.350 -0.003 0.000 0.286 113 T C 0.244 174.976 174.700 0.054 0.000 1.052 113 T CA -0.787 61.358 62.100 0.075 0.000 1.024 113 T CB 1.192 70.082 68.868 0.037 0.000 1.349 113 T HN 0.260 nan 8.240 nan 0.000 0.525 114 D N 0.172 120.590 120.400 0.029 0.000 2.371 114 D HA 0.059 4.697 4.640 -0.003 0.000 0.221 114 D C 1.431 177.738 176.300 0.011 0.000 0.986 114 D CA 0.536 54.545 54.000 0.014 0.000 0.899 114 D CB 0.213 41.017 40.800 0.005 0.000 0.902 114 D HN 0.486 nan 8.370 nan 0.000 0.530 115 E N -0.389 119.823 120.200 0.020 0.000 2.434 115 E HA 0.208 4.556 4.350 -0.003 0.000 0.207 115 E C 0.467 177.086 176.600 0.033 0.000 0.929 115 E CA 0.149 56.563 56.400 0.024 0.000 1.001 115 E CB 1.484 31.200 29.700 0.027 0.000 1.016 115 E HN 0.297 nan 8.360 nan 0.000 0.502 116 I N 0.909 121.501 120.570 0.037 0.000 2.418 116 I HA 0.266 4.434 4.170 -0.003 0.000 0.287 116 I C 0.774 176.934 176.117 0.072 0.000 1.008 116 I CA -0.469 60.851 61.300 0.033 0.000 1.104 116 I CB 1.987 40.011 38.000 0.039 0.000 1.264 116 I HN -0.129 nan 8.210 nan 0.000 0.438 117 A N 5.552 128.366 122.820 -0.010 0.000 1.935 117 A HA 0.124 4.442 4.320 -0.003 0.000 0.214 117 A C 0.624 178.277 177.584 0.116 0.000 1.178 117 A CA 1.080 53.108 52.037 -0.014 0.000 0.640 117 A CB 0.108 19.025 19.000 -0.139 0.000 0.825 117 A HN 0.851 nan 8.150 nan 0.000 0.447 118 E N -3.515 116.743 120.200 0.096 0.000 2.368 118 E HA 0.590 4.938 4.350 -0.003 0.000 0.267 118 E C -1.128 175.528 176.600 0.093 0.000 1.216 118 E CA -0.601 55.954 56.400 0.259 0.000 0.891 118 E CB 0.349 30.196 29.700 0.245 0.000 1.524 118 E HN 0.807 nan 8.360 nan 0.000 0.445 119 A N 0.311 123.228 122.820 0.161 0.000 2.574 119 A HA 0.838 5.156 4.320 -0.003 0.000 0.297 119 A C -1.130 176.544 177.584 0.151 0.000 1.062 119 A CA -0.003 52.117 52.037 0.137 0.000 0.686 119 A CB 1.916 20.919 19.000 0.004 0.000 1.285 119 A HN 0.977 nan 8.150 nan 0.000 0.403 120 S N -0.234 115.537 115.700 0.119 0.000 2.615 120 S HA 0.700 5.168 4.470 -0.003 0.000 0.268 120 S C -1.201 173.317 174.600 -0.136 0.000 1.146 120 S CA -0.764 57.452 58.200 0.027 0.000 0.818 120 S CB 0.408 63.692 63.200 0.141 0.000 1.111 120 S HN 0.604 nan 8.310 nan 0.000 0.465 121 F N 1.139 121.088 119.950 -0.002 0.000 2.396 121 F HA 0.606 5.131 4.527 -0.003 0.000 0.343 121 F C 0.120 175.873 175.800 -0.079 0.000 1.104 121 F CA -0.263 57.710 58.000 -0.045 0.000 1.161 121 F CB 1.187 40.167 39.000 -0.033 0.000 1.146 121 F HN 0.312 nan 8.300 nan 0.000 0.522 122 V N 2.814 122.766 119.914 0.065 0.000 2.588 122 V HA 0.367 4.485 4.120 -0.003 0.000 0.304 122 V C -0.269 175.870 176.094 0.074 0.000 1.042 122 V CA -1.088 61.212 62.300 -0.001 0.000 0.877 122 V CB 1.888 33.645 31.823 -0.109 0.000 0.996 122 V HN 0.844 nan 8.190 nan 0.000 0.425 123 S N 4.699 120.441 115.700 0.071 0.000 2.600 123 S HA 0.283 4.751 4.470 -0.003 0.000 0.265 123 S C 1.077 175.778 174.600 0.168 0.000 1.325 123 S CA -0.263 57.988 58.200 0.085 0.000 1.002 123 S CB 0.776 64.001 63.200 0.042 0.000 0.921 123 S HN 0.649 nan 8.310 nan 0.000 0.554 124 R N 0.717 121.298 120.500 0.136 0.000 2.091 124 R HA -0.113 4.225 4.340 -0.003 0.000 0.238 124 R C 2.224 178.611 176.300 0.145 0.000 1.136 124 R CA 2.008 58.184 56.100 0.126 0.000 0.959 124 R CB -0.488 29.779 30.300 -0.056 0.000 0.856 124 R HN 0.728 nan 8.270 nan 0.000 0.437 125 E N 0.435 120.684 120.200 0.082 0.000 2.077 125 E HA -0.161 4.187 4.350 -0.003 0.000 0.193 125 E C 1.559 178.206 176.600 0.078 0.000 0.989 125 E CA 1.302 57.741 56.400 0.065 0.000 0.800 125 E CB -0.119 29.601 29.700 0.034 0.000 0.746 125 E HN 0.259 nan 8.360 nan 0.000 0.452 126 D N -0.565 119.880 120.400 0.076 0.000 2.224 126 D HA -0.100 4.538 4.640 -0.003 0.000 0.205 126 D C 1.635 177.963 176.300 0.047 0.000 0.965 126 D CA 0.419 54.440 54.000 0.035 0.000 0.852 126 D CB -0.174 40.624 40.800 -0.003 0.000 0.947 126 D HN 0.136 nan 8.370 nan 0.000 0.494 127 F N 2.021 121.985 119.950 0.023 0.000 2.134 127 F HA -0.139 4.386 4.527 -0.003 0.000 0.299 127 F C 2.223 178.085 175.800 0.102 0.000 1.097 127 F CA 1.430 59.471 58.000 0.069 0.000 1.264 127 F CB -0.096 39.043 39.000 0.232 0.000 1.001 127 F HN -0.079 nan 8.300 nan 0.000 0.479 128 A N 0.105 123.045 122.820 0.200 0.000 1.940 128 A HA -0.218 4.100 4.320 -0.003 0.000 0.219 128 A C 2.171 179.773 177.584 0.032 0.000 1.176 128 A CA 1.728 53.838 52.037 0.121 0.000 0.631 128 A CB -0.730 18.340 19.000 0.115 0.000 0.814 128 A HN 0.523 nan 8.150 nan 0.000 0.446 129 Q N -0.363 119.437 119.800 -0.001 0.000 2.079 129 Q HA -0.074 4.264 4.340 -0.003 0.000 0.200 129 Q C 2.241 178.200 176.000 -0.068 0.000 0.974 129 Q CA 1.213 57.002 55.803 -0.022 0.000 0.840 129 Q CB -0.450 28.276 28.738 -0.020 0.000 0.898 129 Q HN 0.726 nan 8.270 nan 0.000 0.430 130 L N -0.468 120.669 121.223 -0.143 0.000 2.042 130 L HA -0.231 4.107 4.340 -0.003 0.000 0.210 130 L C 2.451 179.210 176.870 -0.186 0.000 1.076 130 L CA 1.452 56.179 54.840 -0.188 0.000 0.749 130 L CB -0.606 41.260 42.059 -0.321 0.000 0.893 130 L HN 0.193 nan 8.230 nan 0.000 0.432 131 Y N 0.572 120.637 120.300 -0.392 0.000 2.145 131 Y HA -0.266 4.283 4.550 -0.002 0.000 0.286 131 Y C 2.512 178.342 175.900 -0.117 0.000 1.145 131 Y CA 1.385 59.316 58.100 -0.281 0.000 1.148 131 Y CB -0.303 37.977 38.460 -0.299 0.000 0.981 131 Y HN 0.105 nan 8.280 nan 0.000 0.507 132 A N 0.219 123.023 122.820 -0.027 0.000 1.972 132 A HA -0.092 4.227 4.320 -0.003 0.000 0.219 132 A C 2.239 179.758 177.584 -0.110 0.000 1.169 132 A CA 1.657 53.660 52.037 -0.056 0.000 0.635 132 A CB -1.341 17.668 19.000 0.015 0.000 0.810 132 A HN 0.562 nan 8.150 nan 0.000 0.446 133 A N -1.609 121.153 122.820 -0.097 0.000 2.235 133 A HA 0.400 4.718 4.320 -0.003 0.000 0.208 133 A C 1.739 179.272 177.584 -0.086 0.000 1.172 133 A CA 1.157 53.151 52.037 -0.071 0.000 0.786 133 A CB -1.037 17.939 19.000 -0.041 0.000 0.804 133 A HN 1.914 nan 8.150 nan 0.000 0.479 134 G N -0.952 107.752 108.800 -0.159 0.000 2.198 134 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.257 134 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.257 134 G C 0.428 175.294 174.900 -0.056 0.000 1.042 134 G CA 0.489 45.501 45.100 -0.147 0.000 0.791 134 G HN 0.434 nan 8.290 nan 0.000 0.502 135 Q N -0.782 119.000 119.800 -0.031 0.000 2.282 135 Q HA 0.270 4.608 4.340 -0.003 0.000 0.206 135 Q C 1.050 177.147 176.000 0.161 0.000 0.878 135 Q CA 0.217 56.074 55.803 0.090 0.000 0.944 135 Q CB 0.722 29.546 28.738 0.143 0.000 1.100 135 Q HN 0.608 nan 8.270 nan 0.000 0.509 136 I N 1.614 122.233 120.570 0.082 0.000 2.307 136 I HA 0.163 4.331 4.170 -0.003 0.000 0.289 136 I C 1.491 177.718 176.117 0.184 0.000 1.021 136 I CA -0.250 61.158 61.300 0.180 0.000 1.224 136 I CB 1.456 39.580 38.000 0.206 0.000 1.376 136 I HN -0.024 nan 8.210 nan 0.000 0.470 137 R N 6.513 127.141 120.500 0.214 0.000 2.112 137 R HA -0.052 4.286 4.340 -0.003 0.000 0.242 137 R C 0.354 176.747 176.300 0.155 0.000 1.137 137 R CA 1.981 58.187 56.100 0.175 0.000 0.944 137 R CB 0.019 30.442 30.300 0.205 0.000 0.857 137 R HN 0.572 nan 8.270 nan 0.000 0.435 138 M N 0.791 120.495 119.600 0.174 0.000 2.114 138 M HA 0.173 4.652 4.480 -0.003 0.000 0.332 138 M C -0.096 176.272 176.300 0.113 0.000 1.014 138 M CA -0.770 54.575 55.300 0.075 0.000 0.956 138 M CB 1.677 34.321 32.600 0.073 0.000 1.551 138 M HN 0.189 nan 8.290 nan 0.000 0.427 139 Y N 0.998 121.410 120.300 0.187 0.000 2.384 139 Y HA -0.175 4.373 4.550 -0.004 0.000 0.289 139 Y C 1.532 177.532 175.900 0.166 0.000 1.152 139 Y CA 1.147 59.418 58.100 0.284 0.000 1.258 139 Y CB -0.777 37.827 38.460 0.241 0.000 0.979 139 Y HN 0.570 nan 8.280 nan 0.000 0.549 140 Q N 0.683 120.290 119.800 -0.322 0.000 2.234 140 Q HA -0.122 4.216 4.340 -0.003 0.000 0.206 140 Q C 2.104 178.162 176.000 0.097 0.000 0.980 140 Q CA 2.237 57.880 55.803 -0.267 0.000 0.869 140 Q CB -0.591 27.756 28.738 -0.653 0.000 0.912 140 Q HN 0.590 nan 8.270 nan 0.000 0.436 141 T N 0.332 115.028 114.554 0.236 0.000 2.720 141 T HA -0.210 4.138 4.350 -0.003 0.000 0.268 141 T C 1.617 176.504 174.700 0.312 0.000 1.037 141 T CA 1.554 63.856 62.100 0.336 0.000 1.144 141 T CB -0.140 68.972 68.868 0.407 0.000 0.864 141 T HN 0.316 nan 8.240 nan 0.000 0.444 142 K N 0.713 121.322 120.400 0.349 0.000 2.057 142 K HA 0.013 4.331 4.320 -0.003 0.000 0.206 142 K C 2.233 178.837 176.600 0.007 0.000 1.050 142 K CA 0.926 57.337 56.287 0.207 0.000 0.935 142 K CB -0.264 32.179 32.500 -0.093 0.000 0.715 142 K HN 0.284 nan 8.250 nan 0.000 0.439 143 L N -0.020 121.168 121.223 -0.059 0.000 2.012 143 L HA -0.175 4.163 4.340 -0.003 0.000 0.210 143 L C 2.288 179.006 176.870 -0.252 0.000 1.073 143 L CA 1.294 55.999 54.840 -0.225 0.000 0.748 143 L CB -0.465 41.360 42.059 -0.390 0.000 0.891 143 L HN 0.143 nan 8.230 nan 0.000 0.431 144 F N -1.678 118.262 119.950 -0.017 0.000 2.259 144 F HA -0.198 4.327 4.527 -0.003 0.000 0.298 144 F C 2.436 178.254 175.800 0.031 0.000 1.088 144 F CA 0.798 58.786 58.000 -0.020 0.000 1.358 144 F CB -0.700 38.283 39.000 -0.028 0.000 1.040 144 F HN 0.028 nan 8.300 nan 0.000 0.505 145 Y N 1.008 121.305 120.300 -0.006 0.000 2.181 145 Y HA -0.140 4.408 4.550 -0.002 0.000 0.288 145 Y C 2.324 178.151 175.900 -0.121 0.000 1.146 145 Y CA 0.855 58.865 58.100 -0.150 0.000 1.164 145 Y CB -1.000 37.181 38.460 -0.464 0.000 0.982 145 Y HN -0.004 nan 8.280 nan 0.000 0.515 146 A N 0.107 122.885 122.820 -0.070 0.000 1.933 146 A HA -0.179 4.140 4.320 -0.003 0.000 0.218 146 A C 2.025 179.578 177.584 -0.052 0.000 1.175 146 A CA 1.846 53.795 52.037 -0.148 0.000 0.628 146 A CB -0.710 18.201 19.000 -0.148 0.000 0.814 146 A HN 0.480 nan 8.150 nan 0.000 0.444 147 D N 0.218 120.616 120.400 -0.003 0.000 2.097 147 D HA -0.072 4.566 4.640 -0.003 0.000 0.195 147 D C 2.260 178.604 176.300 0.073 0.000 0.989 147 D CA 1.559 55.577 54.000 0.028 0.000 0.827 147 D CB -0.483 40.355 40.800 0.064 0.000 0.966 147 D HN 0.428 nan 8.370 nan 0.000 0.456 148 A N 0.915 123.810 122.820 0.126 0.000 1.902 148 A HA -0.122 4.196 4.320 -0.003 0.000 0.217 148 A C 2.444 180.134 177.584 0.177 0.000 1.181 148 A CA 0.889 53.022 52.037 0.160 0.000 0.623 148 A CB -0.809 18.314 19.000 0.204 0.000 0.818 148 A HN 0.181 nan 8.150 nan 0.000 0.443 149 L N -1.054 120.253 121.223 0.140 0.000 2.042 149 L HA -0.216 4.122 4.340 -0.003 0.000 0.210 149 L C 2.905 179.850 176.870 0.126 0.000 1.076 149 L CA 1.576 56.511 54.840 0.159 0.000 0.749 149 L CB -0.491 41.546 42.059 -0.036 0.000 0.893 149 L HN 0.359 nan 8.230 nan 0.000 0.432 150 R N -0.371 120.160 120.500 0.051 0.000 2.081 150 R HA -0.142 4.197 4.340 -0.003 0.000 0.235 150 R C 2.249 178.565 176.300 0.026 0.000 1.131 150 R CA 1.094 57.209 56.100 0.024 0.000 0.960 150 R CB -0.266 30.035 30.300 0.003 0.000 0.856 150 R HN 0.357 nan 8.270 nan 0.000 0.436 151 E N 0.685 120.914 120.200 0.048 0.000 2.077 151 E HA -0.155 4.193 4.350 -0.003 0.000 0.193 151 E C 1.631 178.244 176.600 0.023 0.000 0.989 151 E CA 1.084 57.510 56.400 0.043 0.000 0.800 151 E CB 0.075 29.816 29.700 0.068 0.000 0.746 151 E HN 0.153 nan 8.360 nan 0.000 0.452 152 K N -0.614 119.812 120.400 0.043 0.000 2.426 152 K HA 0.066 4.384 4.320 -0.003 0.000 0.193 152 K C 1.042 177.474 176.600 -0.280 0.000 1.028 152 K CA 0.651 56.900 56.287 -0.064 0.000 1.047 152 K CB 0.473 33.032 32.500 0.098 0.000 0.821 152 K HN 0.256 nan 8.250 nan 0.000 0.513 153 G N 1.707 110.416 108.800 -0.152 0.000 2.160 153 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.244 153 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.244 153 G C -0.169 174.608 174.900 -0.206 0.000 1.022 153 G CA -0.192 44.804 45.100 -0.173 0.000 0.741 153 G HN 0.148 nan 8.290 nan 0.000 0.508 154 F N 0.314 120.256 119.950 -0.013 0.000 2.370 154 F HA 0.576 5.102 4.527 -0.002 0.000 0.324 154 F C -1.173 174.601 175.800 -0.044 0.000 1.116 154 F CA -2.433 55.554 58.000 -0.022 0.000 1.123 154 F CB 0.613 39.604 39.000 -0.015 0.000 1.238 154 F HN -0.159 nan 8.300 nan 0.000 0.536 155 P HA 0.148 nan 4.420 nan 0.000 0.269 155 P C -0.863 176.438 177.300 0.001 0.000 1.215 155 P CA -0.087 63.052 63.100 0.065 0.000 0.780 155 P CB 0.448 32.181 31.700 0.055 0.000 0.898 156 A N 2.485 125.283 122.820 -0.037 0.000 2.327 156 A HA 0.401 4.719 4.320 -0.003 0.000 0.255 156 A C -0.257 177.251 177.584 -0.127 0.000 1.099 156 A CA -0.214 51.768 52.037 -0.092 0.000 0.801 156 A CB -0.303 18.654 19.000 -0.071 0.000 1.062 156 A HN 0.476 nan 8.150 nan 0.000 0.496 157 L N 0.436 121.551 121.223 -0.180 0.000 2.307 157 L HA 0.362 4.700 4.340 -0.003 0.000 0.282 157 L C -1.628 175.199 176.870 -0.071 0.000 1.051 157 L CA -1.327 53.418 54.840 -0.159 0.000 0.804 157 L CB 1.036 42.966 42.059 -0.216 0.000 1.197 157 L HN 0.452 nan 8.230 nan 0.000 0.431 158 P HA -0.012 nan 4.420 nan 0.000 0.239 158 P C -0.469 176.849 177.300 0.029 0.000 1.184 158 P CA 0.555 63.658 63.100 0.005 0.000 0.760 158 P CB 0.048 31.758 31.700 0.017 0.000 0.884 159 V N 0.000 119.934 119.914 0.034 0.000 2.409 159 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 159 V CA 0.000 62.318 62.300 0.030 0.000 1.235 159 V CB 0.000 31.897 31.823 0.124 0.000 1.184 159 V HN 0.000 nan 8.190 nan 0.000 0.556