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 1wzv_1_B DATA FIRST_RESID 2 DATA SEQUENCE ASMRVVKELE DLQKKPPPYL RNLSSDDANV LVWHALLLPD QPPYHLKAFN DATA SEQUENCE LRISFPPEYP FKPPMIKFTT KIYHPNVDEN GQICLPIISS ENWKPCTKTC DATA SEQUENCE QVLEALNVLV NRPNIREPLR MDLADLLTQN PELFRKNAEE FTLRFGVDRP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.609 177.584 0.042 0.000 1.274 2 A CA 0.000 52.103 52.037 0.111 0.000 0.836 2 A CB 0.000 19.074 19.000 0.124 0.000 0.831 3 S N 0.352 116.064 115.700 0.019 0.000 2.383 3 S HA -0.073 4.397 4.470 -0.000 0.000 0.227 3 S C 1.996 176.596 174.600 -0.000 0.000 1.026 3 S CA 1.807 60.002 58.200 -0.008 0.000 0.981 3 S CB -0.390 62.816 63.200 0.011 0.000 0.818 3 S HN 0.519 nan 8.310 nan 0.000 0.472 4 M N 0.550 120.161 119.600 0.018 0.000 2.099 4 M HA -0.059 4.421 4.480 -0.000 0.000 0.262 4 M C 2.495 178.808 176.300 0.021 0.000 1.067 4 M CA 1.209 56.521 55.300 0.021 0.000 1.124 4 M CB -0.374 32.241 32.600 0.025 0.000 1.353 4 M HN 0.175 nan 8.290 nan 0.000 0.410 5 R N 0.331 120.848 120.500 0.027 0.000 2.081 5 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 5 R C 1.968 178.292 176.300 0.041 0.000 1.131 5 R CA 1.440 57.564 56.100 0.040 0.000 0.960 5 R CB -0.298 30.030 30.300 0.046 0.000 0.856 5 R HN 0.227 nan 8.270 nan 0.000 0.436 6 V N 0.338 120.226 119.914 -0.044 0.000 2.358 6 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 6 V C 2.456 178.596 176.094 0.076 0.000 1.047 6 V CA 1.432 63.615 62.300 -0.195 0.000 1.035 6 V CB -0.214 31.209 31.823 -0.667 0.000 0.658 6 V HN 0.148 nan 8.190 nan 0.000 0.452 7 V N -0.079 119.864 119.914 0.048 0.000 2.332 7 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 7 V C 2.476 178.596 176.094 0.043 0.000 1.055 7 V CA 2.101 64.436 62.300 0.059 0.000 1.038 7 V CB -0.709 31.132 31.823 0.031 0.000 0.651 7 V HN 0.555 nan 8.190 nan 0.000 0.450 8 K N -0.395 120.031 120.400 0.044 0.000 2.057 8 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 8 K C 2.138 178.772 176.600 0.056 0.000 1.049 8 K CA 1.578 57.887 56.287 0.037 0.000 0.931 8 K CB -0.208 32.313 32.500 0.035 0.000 0.714 8 K HN 0.570 nan 8.250 nan 0.000 0.440 9 E N 0.896 121.167 120.200 0.117 0.000 2.051 9 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 9 E C 2.069 178.740 176.600 0.118 0.000 0.991 9 E CA 0.756 57.270 56.400 0.190 0.000 0.799 9 E CB -0.109 29.790 29.700 0.332 0.000 0.748 9 E HN 0.085 nan 8.360 nan 0.000 0.449 10 L N 1.769 123.022 121.223 0.050 0.000 1.990 10 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 10 L C 2.339 179.053 176.870 -0.259 0.000 1.072 10 L CA 2.114 56.706 54.840 -0.413 0.000 0.755 10 L CB -0.412 41.366 42.059 -0.468 0.000 0.889 10 L HN 0.092 nan 8.230 nan 0.000 0.432 11 E N -0.900 119.227 120.200 -0.123 0.000 2.058 11 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 11 E C 1.759 178.315 176.600 -0.073 0.000 0.997 11 E CA 1.719 58.066 56.400 -0.089 0.000 0.801 11 E CB -0.107 29.565 29.700 -0.046 0.000 0.746 11 E HN 0.564 nan 8.360 nan 0.000 0.450 12 D N 0.279 120.654 120.400 -0.042 0.000 2.117 12 D HA -0.139 4.500 4.640 -0.000 0.000 0.197 12 D C 2.056 178.331 176.300 -0.042 0.000 0.987 12 D CA 0.785 54.771 54.000 -0.024 0.000 0.829 12 D CB -0.163 40.644 40.800 0.012 0.000 0.961 12 D HN 0.261 nan 8.370 nan 0.000 0.460 13 L N 0.336 121.519 121.223 -0.068 0.000 2.109 13 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 13 L C 2.391 179.190 176.870 -0.119 0.000 1.086 13 L CA 0.969 55.757 54.840 -0.086 0.000 0.760 13 L CB -0.151 41.840 42.059 -0.113 0.000 0.910 13 L HN -0.001 nan 8.230 nan 0.000 0.437 14 Q N -0.544 119.165 119.800 -0.150 0.000 2.297 14 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 14 Q C 2.042 177.989 176.000 -0.088 0.000 0.962 14 Q CA 1.062 56.785 55.803 -0.132 0.000 0.879 14 Q CB 0.158 28.805 28.738 -0.152 0.000 0.947 14 Q HN 0.380 nan 8.270 nan 0.000 0.462 15 K N 0.377 120.734 120.400 -0.072 0.000 2.116 15 K HA -0.032 4.287 4.320 -0.000 0.000 0.203 15 K C 0.320 176.893 176.600 -0.045 0.000 1.052 15 K CA 0.852 57.109 56.287 -0.050 0.000 0.952 15 K CB 0.378 32.855 32.500 -0.038 0.000 0.729 15 K HN -0.211 nan 8.250 nan 0.000 0.446 16 K N 0.878 121.250 120.400 -0.048 0.000 2.842 16 K HA 0.191 4.510 4.320 -0.000 0.000 0.176 16 K C -2.748 173.814 176.600 -0.063 0.000 1.080 16 K CA -1.708 54.552 56.287 -0.044 0.000 0.954 16 K CB 1.503 33.986 32.500 -0.028 0.000 1.203 16 K HN -0.033 nan 8.250 nan 0.000 0.611 17 P HA 0.205 nan 4.420 nan 0.000 0.275 17 P C -2.494 174.707 177.300 -0.164 0.000 1.228 17 P CA -1.212 61.817 63.100 -0.118 0.000 0.786 17 P CB 0.263 31.895 31.700 -0.113 0.000 0.927 18 P HA 0.211 nan 4.420 nan 0.000 0.274 18 P C -1.976 175.062 177.300 -0.436 0.000 1.231 18 P CA -1.709 61.125 63.100 -0.443 0.000 0.790 18 P CB -0.133 31.022 31.700 -0.909 0.000 0.951 19 P HA -0.139 nan 4.420 nan 0.000 0.220 19 P C 1.151 178.428 177.300 -0.039 0.000 1.148 19 P CA 1.487 64.531 63.100 -0.094 0.000 0.803 19 P CB -0.494 31.217 31.700 0.018 0.000 0.782 20 Y N -1.996 118.344 120.300 0.066 0.000 2.529 20 Y HA 0.468 5.018 4.550 -0.000 0.000 0.290 20 Y C 0.561 176.510 175.900 0.082 0.000 1.177 20 Y CA -0.845 57.305 58.100 0.085 0.000 1.305 20 Y CB -0.783 37.731 38.460 0.091 0.000 1.047 20 Y HN -0.221 nan 8.280 nan 0.000 0.522 21 L N 2.466 123.632 121.223 -0.096 0.000 2.343 21 L HA 0.563 4.903 4.340 -0.000 0.000 0.278 21 L C -1.101 175.756 176.870 -0.023 0.000 0.996 21 L CA -0.944 53.889 54.840 -0.011 0.000 0.831 21 L CB 1.097 43.111 42.059 -0.075 0.000 1.232 21 L HN 0.027 nan 8.230 nan 0.000 0.413 22 R N 3.354 123.869 120.500 0.026 0.000 2.854 22 R HA 0.508 4.848 4.340 -0.000 0.000 0.271 22 R C -0.204 176.102 176.300 0.010 0.000 0.996 22 R CA -0.925 55.180 56.100 0.009 0.000 0.961 22 R CB 1.218 31.532 30.300 0.023 0.000 1.182 22 R HN 0.657 nan 8.270 nan 0.000 0.479 23 N N -0.005 118.690 118.700 -0.008 0.000 2.735 23 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 23 N C -0.362 175.141 175.510 -0.011 0.000 1.083 23 N CA 0.403 53.448 53.050 -0.008 0.000 0.703 23 N CB -1.367 37.125 38.487 0.009 0.000 1.005 23 N HN 0.446 nan 8.380 nan 0.000 0.550 24 L N 0.788 121.983 121.223 -0.046 0.000 2.562 24 L HA 0.264 4.604 4.340 -0.000 0.000 0.271 24 L C 0.567 177.360 176.870 -0.130 0.000 1.167 24 L CA 0.262 55.047 54.840 -0.091 0.000 0.917 24 L CB 0.257 42.214 42.059 -0.171 0.000 1.187 24 L HN 0.360 nan 8.230 nan 0.000 0.482 25 S N 2.557 118.208 115.700 -0.080 0.000 2.579 25 S HA 0.719 5.188 4.470 -0.000 0.000 0.272 25 S C -0.715 173.890 174.600 0.008 0.000 1.141 25 S CA -0.740 57.426 58.200 -0.057 0.000 0.843 25 S CB 1.584 64.794 63.200 0.016 0.000 1.122 25 S HN 0.703 nan 8.310 nan 0.000 0.468 26 S N 0.813 116.524 115.700 0.018 0.000 2.473 26 S HA 0.484 4.954 4.470 -0.000 0.000 0.307 26 S C -0.584 174.117 174.600 0.169 0.000 1.094 26 S CA -0.466 57.822 58.200 0.147 0.000 1.070 26 S CB 0.694 63.972 63.200 0.131 0.000 1.019 26 S HN 0.780 nan 8.310 nan 0.000 0.480 27 D N 2.903 123.444 120.400 0.235 0.000 2.703 27 D HA -0.086 4.554 4.640 -0.000 0.000 0.220 27 D C 1.104 177.475 176.300 0.119 0.000 1.188 27 D CA 0.770 54.892 54.000 0.204 0.000 0.862 27 D CB 0.545 41.464 40.800 0.198 0.000 1.223 27 D HN 0.576 nan 8.370 nan 0.000 0.524 28 D N 0.956 121.410 120.400 0.090 0.000 2.120 28 D HA -0.152 4.488 4.640 -0.000 0.000 0.191 28 D C 0.409 176.740 176.300 0.051 0.000 0.994 28 D CA 1.659 55.693 54.000 0.056 0.000 0.838 28 D CB -0.041 40.783 40.800 0.041 0.000 0.976 28 D HN 0.391 nan 8.370 nan 0.000 0.447 29 A N 0.387 123.237 122.820 0.051 0.000 3.218 29 A HA 0.309 4.629 4.320 -0.000 0.000 0.321 29 A C -0.363 177.252 177.584 0.052 0.000 1.012 29 A CA -0.354 51.710 52.037 0.045 0.000 0.948 29 A CB -0.047 18.973 19.000 0.034 0.000 1.050 29 A HN 0.074 nan 8.150 nan 0.000 0.492 30 N N 0.683 119.424 118.700 0.069 0.000 2.793 30 N HA 0.109 4.849 4.740 -0.000 0.000 0.251 30 N C 0.433 176.002 175.510 0.097 0.000 1.308 30 N CA 0.008 53.100 53.050 0.070 0.000 0.781 30 N CB 1.470 39.997 38.487 0.067 0.000 1.439 30 N HN 0.263 nan 8.380 nan 0.000 0.562 31 V N 0.899 120.865 119.914 0.086 0.000 3.241 31 V HA 0.058 4.178 4.120 -0.000 0.000 0.269 31 V C 1.361 177.525 176.094 0.116 0.000 1.151 31 V CA 1.077 63.449 62.300 0.120 0.000 1.158 31 V CB -0.633 31.238 31.823 0.079 0.000 0.764 31 V HN 0.526 nan 8.190 nan 0.000 0.508 32 L N 0.387 121.650 121.223 0.066 0.000 2.629 32 L HA 0.328 4.668 4.340 -0.000 0.000 0.230 32 L C -0.010 176.911 176.870 0.085 0.000 1.151 32 L CA 0.063 54.934 54.840 0.051 0.000 0.924 32 L CB 0.523 42.598 42.059 0.027 0.000 1.137 32 L HN 0.229 nan 8.230 nan 0.000 0.457 33 V N -0.702 119.264 119.914 0.087 0.000 2.525 33 V HA 0.376 4.496 4.120 -0.000 0.000 0.299 33 V C -0.867 175.308 176.094 0.135 0.000 1.034 33 V CA -0.648 61.641 62.300 -0.018 0.000 0.863 33 V CB 2.023 33.811 31.823 -0.057 0.000 0.999 33 V HN 0.103 nan 8.190 nan 0.000 0.423 34 W N 2.484 123.672 121.300 -0.187 0.000 2.639 34 W HA 0.726 5.386 4.660 -0.000 0.000 0.347 34 W C -0.098 176.130 176.519 -0.485 0.000 1.067 34 W CA -1.100 56.132 57.345 -0.188 0.000 1.218 34 W CB 1.057 30.509 29.460 -0.013 0.000 1.393 34 W HN 0.590 nan 8.180 nan 0.000 0.557 35 H N 0.073 119.278 119.070 0.226 0.000 2.747 35 H HA 0.831 5.387 4.556 -0.000 0.000 0.371 35 H C -0.606 174.773 175.328 0.086 0.000 1.161 35 H CA -0.853 55.263 56.048 0.114 0.000 1.167 35 H CB 2.041 31.845 29.762 0.070 0.000 1.732 35 H HN 0.444 nan 8.280 nan 0.000 0.544 36 A N 1.669 124.593 122.820 0.174 0.000 2.605 36 A HA 0.484 4.804 4.320 -0.000 0.000 0.294 36 A C -1.735 175.908 177.584 0.099 0.000 1.062 36 A CA -0.761 51.341 52.037 0.107 0.000 0.682 36 A CB 1.092 20.149 19.000 0.094 0.000 1.278 36 A HN 0.556 nan 8.150 nan 0.000 0.410 37 L N 1.674 122.952 121.223 0.092 0.000 2.289 37 L HA 0.487 4.827 4.340 -0.000 0.000 0.285 37 L C -0.491 176.471 176.870 0.152 0.000 1.049 37 L CA -0.762 54.148 54.840 0.117 0.000 0.804 37 L CB 1.362 43.475 42.059 0.089 0.000 1.195 37 L HN 0.704 nan 8.230 nan 0.000 0.428 38 L N 4.512 125.866 121.223 0.218 0.000 2.292 38 L HA 0.402 4.742 4.340 -0.000 0.000 0.284 38 L C -0.756 176.324 176.870 0.350 0.000 1.065 38 L CA -0.026 54.980 54.840 0.278 0.000 0.806 38 L CB 1.186 43.403 42.059 0.262 0.000 1.175 38 L HN 0.378 nan 8.230 nan 0.000 0.431 39 L N 7.880 129.297 121.223 0.323 0.000 2.387 39 L HA 0.513 4.853 4.340 -0.000 0.000 0.259 39 L C -2.133 174.930 176.870 0.322 0.000 1.050 39 L CA -1.310 53.714 54.840 0.308 0.000 0.922 39 L CB 0.757 42.953 42.059 0.229 0.000 1.280 39 L HN 0.519 nan 8.230 nan 0.000 0.449 40 P HA 0.182 nan 4.420 nan 0.000 0.272 40 P C -0.192 177.297 177.300 0.315 0.000 1.223 40 P CA -0.160 63.119 63.100 0.298 0.000 0.784 40 P CB 1.154 33.044 31.700 0.316 0.000 0.923 41 D N -0.647 119.900 120.400 0.246 0.000 2.388 41 D HA 0.004 4.644 4.640 -0.000 0.000 0.208 41 D C 0.519 176.936 176.300 0.194 0.000 1.035 41 D CA 0.599 54.731 54.000 0.220 0.000 0.875 41 D CB -0.095 40.794 40.800 0.149 0.000 0.984 41 D HN 0.318 nan 8.370 nan 0.000 0.508 42 Q N 1.986 121.927 119.800 0.236 0.000 2.262 42 Q HA 0.147 4.487 4.340 -0.000 0.000 0.272 42 Q C -2.548 173.616 176.000 0.274 0.000 1.076 42 Q CA -1.394 54.550 55.803 0.235 0.000 0.905 42 Q CB 0.995 29.914 28.738 0.303 0.000 1.182 42 Q HN -0.081 nan 8.270 nan 0.000 0.390 43 P HA 0.045 nan 4.420 nan 0.000 0.268 43 P C -2.250 175.063 177.300 0.022 0.000 1.205 43 P CA -0.988 62.144 63.100 0.053 0.000 0.771 43 P CB 0.552 32.157 31.700 -0.157 0.000 0.858 44 P HA 0.020 nan 4.420 nan 0.000 0.257 44 P C 0.392 177.775 177.300 0.138 0.000 1.281 44 P CA 0.478 63.620 63.100 0.069 0.000 0.826 44 P CB 0.020 31.667 31.700 -0.089 0.000 1.237 45 Y N 0.622 121.159 120.300 0.395 0.000 2.497 45 Y HA -0.168 4.382 4.550 -0.000 0.000 0.292 45 Y C 2.651 178.807 175.900 0.427 0.000 1.137 45 Y CA 1.385 59.740 58.100 0.426 0.000 1.285 45 Y CB -1.838 36.820 38.460 0.330 0.000 0.991 45 Y HN 0.351 nan 8.280 nan 0.000 0.556 46 H N -1.942 117.317 119.070 0.316 0.000 2.521 46 H HA -0.026 4.530 4.556 -0.000 0.000 0.286 46 H C 1.550 176.979 175.328 0.169 0.000 1.034 46 H CA 1.145 57.330 56.048 0.229 0.000 1.278 46 H CB -0.639 29.219 29.762 0.161 0.000 1.386 46 H HN 0.319 nan 8.280 nan 0.000 0.567 47 L N -0.345 120.657 121.223 -0.368 0.000 2.291 47 L HA 0.055 4.395 4.340 -0.000 0.000 0.214 47 L C 0.623 177.421 176.870 -0.121 0.000 1.120 47 L CA 0.747 55.385 54.840 -0.337 0.000 0.799 47 L CB -0.053 41.839 42.059 -0.279 0.000 0.925 47 L HN 0.188 nan 8.230 nan 0.000 0.446 48 K N -0.879 119.501 120.400 -0.032 0.000 2.430 48 K HA 0.733 5.053 4.320 -0.000 0.000 0.268 48 K C -0.929 175.572 176.600 -0.164 0.000 1.043 48 K CA -0.517 55.679 56.287 -0.151 0.000 0.899 48 K CB 1.883 34.204 32.500 -0.299 0.000 1.472 48 K HN -0.163 nan 8.250 nan 0.000 0.451 49 A N 0.432 123.062 122.820 -0.316 0.000 2.350 49 A HA 0.891 5.211 4.320 -0.000 0.000 0.318 49 A C -1.461 175.830 177.584 -0.488 0.000 1.132 49 A CA -0.537 51.402 52.037 -0.163 0.000 0.811 49 A CB 0.627 19.620 19.000 -0.012 0.000 1.313 49 A HN 0.445 nan 8.150 nan 0.000 0.454 50 F N 0.751 120.828 119.950 0.213 0.000 2.562 50 F HA 0.329 4.856 4.527 -0.000 0.000 0.319 50 F C 0.289 176.213 175.800 0.207 0.000 1.154 50 F CA -0.528 57.639 58.000 0.278 0.000 0.931 50 F CB 1.868 41.145 39.000 0.462 0.000 1.198 50 F HN 0.682 nan 8.300 nan 0.000 0.444 51 N N 4.132 123.007 118.700 0.292 0.000 2.513 51 N HA 0.437 5.177 4.740 -0.000 0.000 0.268 51 N C -1.246 174.339 175.510 0.125 0.000 1.180 51 N CA -0.037 53.121 53.050 0.180 0.000 0.948 51 N CB 0.769 39.341 38.487 0.142 0.000 1.083 51 N HN 0.577 nan 8.380 nan 0.000 0.455 52 L N 2.418 123.650 121.223 0.015 0.000 2.342 52 L HA 0.534 4.874 4.340 -0.000 0.000 0.271 52 L C 0.296 177.156 176.870 -0.016 0.000 1.008 52 L CA -0.903 53.857 54.840 -0.133 0.000 0.818 52 L CB 2.031 43.936 42.059 -0.256 0.000 1.296 52 L HN 0.425 nan 8.230 nan 0.000 0.427 53 R N 2.098 122.556 120.500 -0.070 0.000 2.393 53 R HA 0.640 4.980 4.340 -0.000 0.000 0.315 53 R C -1.519 174.644 176.300 -0.228 0.000 0.952 53 R CA -0.644 55.386 56.100 -0.116 0.000 0.842 53 R CB 1.171 31.448 30.300 -0.039 0.000 1.163 53 R HN 0.546 nan 8.270 nan 0.000 0.450 54 I N 2.855 123.248 120.570 -0.296 0.000 2.339 54 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 54 I C -0.437 175.292 176.117 -0.646 0.000 0.994 54 I CA -0.066 60.941 61.300 -0.489 0.000 1.191 54 I CB 2.107 39.801 38.000 -0.510 0.000 1.343 54 I HN 0.460 nan 8.210 nan 0.000 0.458 55 S N 5.926 121.220 115.700 -0.677 0.000 2.473 55 S HA 0.647 5.117 4.470 -0.000 0.000 0.307 55 S C -0.694 173.450 174.600 -0.760 0.000 1.094 55 S CA -0.545 57.320 58.200 -0.559 0.000 1.070 55 S CB 0.727 63.740 63.200 -0.311 0.000 1.019 55 S HN 0.235 nan 8.310 nan 0.000 0.480 56 F N 3.874 123.550 119.950 -0.456 0.000 2.415 56 F HA 0.442 4.969 4.527 -0.000 0.000 0.348 56 F C -1.928 173.709 175.800 -0.271 0.000 1.119 56 F CA -2.254 55.443 58.000 -0.504 0.000 1.069 56 F CB 1.004 39.578 39.000 -0.711 0.000 1.124 56 F HN 0.303 nan 8.300 nan 0.000 0.472 57 P HA 0.154 nan 4.420 nan 0.000 0.274 57 P C -2.337 175.006 177.300 0.071 0.000 1.231 57 P CA -1.547 61.551 63.100 -0.003 0.000 0.790 57 P CB 0.746 32.429 31.700 -0.028 0.000 0.951 58 P HA -0.147 nan 4.420 nan 0.000 0.219 58 P C 0.881 178.251 177.300 0.116 0.000 1.146 58 P CA 1.502 64.646 63.100 0.073 0.000 0.808 58 P CB -0.028 31.702 31.700 0.049 0.000 0.779 59 E N -2.365 117.910 120.200 0.126 0.000 2.427 59 E HA -0.077 4.273 4.350 -0.000 0.000 0.196 59 E C 0.417 177.158 176.600 0.235 0.000 1.028 59 E CA -0.098 56.412 56.400 0.184 0.000 0.864 59 E CB -0.879 28.916 29.700 0.157 0.000 0.813 59 E HN 0.331 nan 8.360 nan 0.000 0.514 60 Y N 2.481 122.810 120.300 0.048 0.000 2.811 60 Y HA -0.038 4.512 4.550 -0.000 0.000 0.334 60 Y C -1.530 174.340 175.900 -0.051 0.000 1.247 60 Y CA -1.548 56.549 58.100 -0.004 0.000 1.526 60 Y CB 0.778 39.242 38.460 0.007 0.000 1.284 60 Y HN -0.005 nan 8.280 nan 0.000 0.586 61 P HA 0.030 nan 4.420 nan 0.000 0.256 61 P C 0.040 177.043 177.300 -0.495 0.000 1.384 61 P CA 0.620 63.009 63.100 -1.185 0.000 0.879 61 P CB -0.261 30.775 31.700 -1.108 0.000 1.403 62 F N 0.245 120.244 119.950 0.083 0.000 2.765 62 F HA 0.260 4.787 4.527 -0.000 0.000 0.302 62 F C 1.129 177.057 175.800 0.213 0.000 1.111 62 F CA 0.326 58.437 58.000 0.186 0.000 1.359 62 F CB 0.098 39.145 39.000 0.080 0.000 1.097 62 F HN -0.214 nan 8.300 nan 0.000 0.577 63 K N 0.809 121.293 120.400 0.140 0.000 2.469 63 K HA 0.338 4.658 4.320 -0.000 0.000 0.254 63 K C -2.795 173.401 176.600 -0.674 0.000 0.939 63 K CA -2.121 54.079 56.287 -0.145 0.000 0.812 63 K CB 2.489 34.967 32.500 -0.037 0.000 1.301 63 K HN -0.325 nan 8.250 nan 0.000 0.433 64 P HA 0.105 nan 4.420 nan 0.000 0.272 64 P C -2.566 174.282 177.300 -0.752 0.000 1.223 64 P CA -1.197 60.957 63.100 -1.577 0.000 0.784 64 P CB -0.141 30.987 31.700 -0.954 0.000 0.923 65 P HA 0.199 nan 4.420 nan 0.000 0.272 65 P C -0.416 176.568 177.300 -0.528 0.000 1.240 65 P CA 0.205 62.885 63.100 -0.701 0.000 0.791 65 P CB 0.508 31.631 31.700 -0.962 0.000 0.978 66 M N 1.209 120.507 119.600 -0.504 0.000 2.364 66 M HA 0.462 4.942 4.480 -0.000 0.000 0.334 66 M C -0.177 175.906 176.300 -0.362 0.000 1.107 66 M CA -0.381 54.709 55.300 -0.349 0.000 0.988 66 M CB 1.571 34.011 32.600 -0.265 0.000 1.673 66 M HN 0.155 nan 8.290 nan 0.000 0.441 67 I N 3.594 124.005 120.570 -0.265 0.000 2.466 67 I HA 0.488 4.658 4.170 -0.000 0.000 0.289 67 I C -0.762 175.253 176.117 -0.169 0.000 1.026 67 I CA -0.821 60.331 61.300 -0.248 0.000 1.078 67 I CB 1.880 39.738 38.000 -0.237 0.000 1.249 67 I HN 0.676 nan 8.210 nan 0.000 0.429 68 K N 4.808 125.115 120.400 -0.155 0.000 2.477 68 K HA 0.605 4.925 4.320 -0.000 0.000 0.255 68 K C -1.425 175.125 176.600 -0.083 0.000 0.952 68 K CA -0.769 55.482 56.287 -0.061 0.000 0.826 68 K CB 1.967 34.465 32.500 -0.003 0.000 1.331 68 K HN 0.167 nan 8.250 nan 0.000 0.437 69 F N 1.352 121.295 119.950 -0.012 0.000 2.443 69 F HA 0.099 4.626 4.527 -0.000 0.000 0.353 69 F C 1.707 177.541 175.800 0.056 0.000 1.101 69 F CA 0.259 58.282 58.000 0.038 0.000 1.226 69 F CB 1.637 40.653 39.000 0.027 0.000 1.140 69 F HN 0.853 nan 8.300 nan 0.000 0.557 70 T N -2.807 111.898 114.554 0.251 0.000 2.990 70 T HA 0.084 4.434 4.350 -0.000 0.000 0.250 70 T C 0.647 175.473 174.700 0.210 0.000 1.041 70 T CA 0.013 62.223 62.100 0.184 0.000 1.010 70 T CB -0.213 68.738 68.868 0.138 0.000 1.003 70 T HN 0.406 nan 8.240 nan 0.000 0.499 71 T N 3.265 118.006 114.554 0.312 0.000 2.832 71 T HA 0.360 4.710 4.350 -0.000 0.000 0.296 71 T C -0.116 174.799 174.700 0.359 0.000 0.968 71 T CA -0.500 61.800 62.100 0.333 0.000 1.107 71 T CB 1.091 70.212 68.868 0.422 0.000 0.916 71 T HN 0.267 nan 8.240 nan 0.000 0.517 72 K N 2.622 123.173 120.400 0.251 0.000 2.401 72 K HA 0.435 4.755 4.320 -0.000 0.000 0.278 72 K C -0.217 176.678 176.600 0.492 0.000 1.018 72 K CA 0.011 56.444 56.287 0.244 0.000 0.981 72 K CB 0.602 33.107 32.500 0.009 0.000 0.933 72 K HN 0.512 nan 8.250 nan 0.000 0.477 73 I N 2.037 122.799 120.570 0.319 0.000 2.865 73 I HA 0.272 4.442 4.170 -0.000 0.000 0.302 73 I C -1.689 174.464 176.117 0.060 0.000 1.140 73 I CA -1.179 60.273 61.300 0.254 0.000 1.021 73 I CB 1.564 39.302 38.000 -0.436 0.000 1.233 73 I HN 0.643 nan 8.210 nan 0.000 0.427 74 Y N 6.101 126.380 120.300 -0.035 0.000 2.478 74 Y HA 0.526 5.076 4.550 -0.000 0.000 0.329 74 Y C -1.272 174.690 175.900 0.103 0.000 0.967 74 Y CA -0.192 57.741 58.100 -0.279 0.000 1.255 74 Y CB 0.283 38.440 38.460 -0.506 0.000 1.103 74 Y HN 0.623 nan 8.280 nan 0.000 0.497 75 H N 6.905 125.857 119.070 -0.197 0.000 3.087 75 H HA 0.286 4.842 4.556 -0.000 0.000 0.348 75 H C -2.342 172.887 175.328 -0.164 0.000 1.092 75 H CA -1.971 54.036 56.048 -0.068 0.000 1.285 75 H CB 2.552 32.114 29.762 -0.334 0.000 1.875 75 H HN 0.299 nan 8.280 nan 0.000 0.512 76 P HA -0.118 nan 4.420 nan 0.000 0.222 76 P C 0.053 177.357 177.300 0.007 0.000 1.147 76 P CA 1.056 64.094 63.100 -0.103 0.000 0.790 76 P CB 0.426 31.998 31.700 -0.213 0.000 0.780 77 N N -0.478 118.365 118.700 0.239 0.000 2.238 77 N HA 0.136 4.876 4.740 -0.000 0.000 0.222 77 N C -0.405 175.063 175.510 -0.071 0.000 1.133 77 N CA 0.103 53.199 53.050 0.076 0.000 0.854 77 N CB 1.494 40.034 38.487 0.088 0.000 1.041 77 N HN 0.048 nan 8.380 nan 0.000 0.510 78 V N 1.459 121.302 119.914 -0.119 0.000 2.638 78 V HA 0.162 4.282 4.120 -0.000 0.000 0.306 78 V C -0.197 175.813 176.094 -0.139 0.000 1.052 78 V CA -1.186 60.995 62.300 -0.198 0.000 0.885 78 V CB 2.205 33.752 31.823 -0.459 0.000 0.999 78 V HN 0.117 nan 8.190 nan 0.000 0.424 79 D N 2.442 122.788 120.400 -0.090 0.000 2.411 79 D HA 0.127 4.767 4.640 -0.000 0.000 0.251 79 D C 0.790 177.045 176.300 -0.074 0.000 1.201 79 D CA -0.417 53.538 54.000 -0.076 0.000 0.996 79 D CB 1.023 41.795 40.800 -0.047 0.000 1.101 79 D HN 0.563 nan 8.370 nan 0.000 0.504 80 E N -1.032 119.131 120.200 -0.063 0.000 2.333 80 E HA -0.104 4.246 4.350 -0.000 0.000 0.198 80 E C 0.600 177.189 176.600 -0.017 0.000 1.007 80 E CA 0.626 56.998 56.400 -0.048 0.000 0.845 80 E CB -0.026 29.651 29.700 -0.038 0.000 0.766 80 E HN 0.341 nan 8.360 nan 0.000 0.507 81 N N -0.469 118.226 118.700 -0.009 0.000 2.322 81 N HA 0.049 4.789 4.740 -0.000 0.000 0.194 81 N C 0.743 176.277 175.510 0.040 0.000 1.126 81 N CA 0.800 53.858 53.050 0.013 0.000 0.845 81 N CB 1.277 39.767 38.487 0.007 0.000 0.976 81 N HN 0.230 nan 8.380 nan 0.000 0.475 82 G N 0.523 109.348 108.800 0.043 0.000 2.143 82 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.249 82 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.249 82 G C -0.066 174.920 174.900 0.143 0.000 0.981 82 G CA -0.188 44.988 45.100 0.126 0.000 0.665 82 G HN 0.242 nan 8.290 nan 0.000 0.528 83 Q N 0.229 120.060 119.800 0.053 0.000 2.340 83 Q HA 0.617 4.957 4.340 -0.000 0.000 0.249 83 Q C 0.955 176.970 176.000 0.026 0.000 0.957 83 Q CA 0.225 56.047 55.803 0.032 0.000 0.882 83 Q CB 1.580 30.317 28.738 -0.001 0.000 1.235 83 Q HN 0.957 nan 8.270 nan 0.000 0.439 84 I N -2.618 117.966 120.570 0.023 0.000 2.934 84 I HA 0.526 4.696 4.170 -0.000 0.000 0.306 84 I C -0.958 175.152 176.117 -0.011 0.000 1.110 84 I CA -1.182 60.124 61.300 0.010 0.000 1.019 84 I CB 2.243 40.271 38.000 0.048 0.000 1.227 84 I HN 0.338 nan 8.210 nan 0.000 0.434 85 C N 5.089 124.380 119.300 -0.015 0.000 2.248 85 C HA 0.547 5.007 4.460 -0.000 0.000 0.320 85 C C -0.154 174.831 174.990 -0.009 0.000 1.065 85 C CA -0.329 58.681 59.018 -0.014 0.000 1.558 85 C CB -0.394 27.337 27.740 -0.015 0.000 1.787 85 C HN 0.543 nan 8.230 nan 0.000 0.426 86 L N 6.309 127.528 121.223 -0.006 0.000 2.277 86 L HA 0.446 4.786 4.340 -0.000 0.000 0.284 86 L C -1.635 175.248 176.870 0.022 0.000 1.028 86 L CA -1.815 53.027 54.840 0.003 0.000 0.835 86 L CB 1.086 43.144 42.059 -0.002 0.000 1.215 86 L HN 0.244 nan 8.230 nan 0.000 0.425 87 P HA -0.206 nan 4.420 nan 0.000 0.216 87 P C 1.759 179.100 177.300 0.068 0.000 1.154 87 P CA 1.422 64.544 63.100 0.037 0.000 0.865 87 P CB 0.181 31.896 31.700 0.025 0.000 0.789 88 I N -0.430 120.186 120.570 0.076 0.000 2.530 88 I HA -0.187 3.983 4.170 -0.000 0.000 0.257 88 I C 1.500 177.761 176.117 0.240 0.000 1.179 88 I CA 1.411 62.784 61.300 0.121 0.000 1.440 88 I CB -0.102 37.961 38.000 0.105 0.000 1.087 88 I HN -0.087 nan 8.210 nan 0.000 0.440 89 I N -2.096 118.585 120.570 0.187 0.000 3.974 89 I HA 0.248 4.418 4.170 -0.000 0.000 0.334 89 I C 0.819 176.995 176.117 0.097 0.000 1.437 89 I CA -0.514 60.901 61.300 0.191 0.000 1.113 89 I CB -0.337 37.676 38.000 0.021 0.000 1.063 89 I HN 0.072 nan 8.210 nan 0.000 0.400 90 S N 1.227 116.989 115.700 0.104 0.000 2.593 90 S HA 0.132 4.602 4.470 -0.000 0.000 0.269 90 S C 1.516 176.182 174.600 0.110 0.000 1.334 90 S CA 0.104 58.344 58.200 0.067 0.000 1.015 90 S CB 1.461 64.691 63.200 0.051 0.000 0.912 90 S HN 0.508 nan 8.310 nan 0.000 0.541 91 S N 0.812 116.553 115.700 0.069 0.000 2.383 91 S HA -0.231 4.239 4.470 -0.000 0.000 0.229 91 S C 1.665 176.338 174.600 0.122 0.000 1.030 91 S CA 1.274 59.529 58.200 0.092 0.000 1.002 91 S CB -0.887 62.340 63.200 0.046 0.000 0.829 91 S HN 0.920 nan 8.310 nan 0.000 0.467 92 E N 1.728 121.980 120.200 0.087 0.000 2.110 92 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 92 E C 1.271 177.922 176.600 0.084 0.000 0.988 92 E CA 1.375 57.819 56.400 0.074 0.000 0.804 92 E CB -0.100 29.628 29.700 0.047 0.000 0.745 92 E HN 0.554 nan 8.360 nan 0.000 0.458 93 N N -0.301 118.463 118.700 0.107 0.000 2.325 93 N HA -0.039 4.701 4.740 -0.000 0.000 0.182 93 N C -0.473 175.106 175.510 0.115 0.000 1.088 93 N CA 0.037 53.140 53.050 0.088 0.000 0.879 93 N CB -0.081 38.451 38.487 0.075 0.000 0.983 93 N HN 0.282 nan 8.380 nan 0.000 0.471 94 W N 3.027 124.332 121.300 0.008 0.000 2.251 94 W HA 0.080 4.740 4.660 -0.000 0.000 0.327 94 W C -0.699 175.824 176.519 0.006 0.000 1.361 94 W CA 0.329 57.679 57.345 0.008 0.000 1.234 94 W CB 0.412 29.881 29.460 0.015 0.000 1.212 94 W HN -0.209 nan 8.180 nan 0.000 0.557 95 K N 6.619 126.372 120.400 -1.078 0.000 2.422 95 K HA 0.234 4.554 4.320 -0.000 0.000 0.251 95 K C -1.935 173.920 176.600 -1.242 0.000 0.933 95 K CA -1.733 54.050 56.287 -0.839 0.000 0.798 95 K CB 2.320 34.552 32.500 -0.446 0.000 1.238 95 K HN 0.087 nan 8.250 nan 0.000 0.428 96 P HA -0.150 nan 4.420 nan 0.000 0.221 96 P C 1.110 178.138 177.300 -0.454 0.000 1.145 96 P CA 0.946 63.745 63.100 -0.500 0.000 0.795 96 P CB -0.112 31.386 31.700 -0.336 0.000 0.775 97 C N -4.194 114.874 119.300 -0.386 0.000 2.491 97 C HA 0.096 4.556 4.460 -0.000 0.000 0.277 97 C C 1.023 175.851 174.990 -0.270 0.000 1.455 97 C CA -0.224 58.636 59.018 -0.263 0.000 1.758 97 C CB -2.159 25.471 27.740 -0.183 0.000 1.745 97 C HN 0.095 nan 8.230 nan 0.000 0.558 98 T N 3.309 117.584 114.554 -0.465 0.000 2.834 98 T HA 0.233 4.583 4.350 -0.000 0.000 0.298 98 T C 0.135 174.801 174.700 -0.056 0.000 0.966 98 T CA 0.453 62.348 62.100 -0.342 0.000 1.141 98 T CB 0.408 68.909 68.868 -0.611 0.000 0.905 98 T HN 0.412 nan 8.240 nan 0.000 0.535 99 K N 2.564 123.008 120.400 0.074 0.000 2.098 99 K HA 0.300 4.620 4.320 -0.000 0.000 0.258 99 K C 1.464 178.235 176.600 0.285 0.000 0.973 99 K CA -0.527 55.881 56.287 0.202 0.000 0.898 99 K CB 1.242 33.826 32.500 0.141 0.000 1.057 99 K HN 0.479 nan 8.250 nan 0.000 0.447 100 T N 0.329 115.102 114.554 0.365 0.000 2.849 100 T HA -0.152 4.198 4.350 -0.000 0.000 0.270 100 T C 1.893 176.764 174.700 0.286 0.000 1.066 100 T CA 1.727 64.030 62.100 0.338 0.000 1.130 100 T CB -0.450 68.643 68.868 0.376 0.000 0.864 100 T HN 0.816 nan 8.240 nan 0.000 0.481 101 C N 1.783 121.242 119.300 0.264 0.000 2.425 101 C HA -0.091 4.369 4.460 -0.000 0.000 0.277 101 C C 2.542 177.644 174.990 0.188 0.000 1.280 101 C CA 0.424 59.569 59.018 0.212 0.000 1.744 101 C CB -1.485 26.352 27.740 0.161 0.000 1.989 101 C HN 0.497 nan 8.230 nan 0.000 0.491 102 Q N 0.901 120.798 119.800 0.161 0.000 2.167 102 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 102 Q C 2.544 178.621 176.000 0.129 0.000 0.970 102 Q CA 1.630 57.510 55.803 0.127 0.000 0.855 102 Q CB -0.199 28.594 28.738 0.092 0.000 0.911 102 Q HN 0.707 nan 8.270 nan 0.000 0.438 103 V N 1.009 121.018 119.914 0.160 0.000 2.307 103 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 103 V C 2.119 178.273 176.094 0.100 0.000 1.045 103 V CA 1.502 63.884 62.300 0.136 0.000 1.024 103 V CB -0.433 31.484 31.823 0.158 0.000 0.651 103 V HN 0.326 nan 8.190 nan 0.000 0.449 104 L N -0.118 121.190 121.223 0.142 0.000 2.093 104 L HA -0.185 4.154 4.340 -0.000 0.000 0.208 104 L C 2.568 179.529 176.870 0.152 0.000 1.085 104 L CA 1.823 56.761 54.840 0.163 0.000 0.755 104 L CB -0.560 41.648 42.059 0.250 0.000 0.904 104 L HN 0.425 nan 8.230 nan 0.000 0.435 105 E N 0.544 120.850 120.200 0.177 0.000 2.085 105 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 105 E C 2.215 178.790 176.600 -0.041 0.000 0.994 105 E CA 1.309 57.759 56.400 0.083 0.000 0.801 105 E CB 0.002 29.792 29.700 0.150 0.000 0.743 105 E HN 0.464 nan 8.360 nan 0.000 0.453 106 A N 0.812 123.637 122.820 0.009 0.000 1.930 106 A HA -0.121 4.198 4.320 -0.000 0.000 0.217 106 A C 2.103 179.667 177.584 -0.033 0.000 1.175 106 A CA 1.097 53.130 52.037 -0.007 0.000 0.627 106 A CB -0.554 18.460 19.000 0.024 0.000 0.815 106 A HN 0.387 nan 8.150 nan 0.000 0.443 107 L N 0.626 121.832 121.223 -0.029 0.000 2.046 107 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 107 L C 1.980 178.801 176.870 -0.082 0.000 1.077 107 L CA 2.592 57.406 54.840 -0.042 0.000 0.747 107 L CB -0.896 41.140 42.059 -0.038 0.000 0.896 107 L HN 0.474 nan 8.230 nan 0.000 0.432 108 N N -0.736 117.861 118.700 -0.172 0.000 2.069 108 N HA -0.192 4.548 4.740 -0.000 0.000 0.191 108 N C 1.731 177.126 175.510 -0.193 0.000 1.031 108 N CA 1.964 54.835 53.050 -0.299 0.000 0.852 108 N CB -0.309 37.666 38.487 -0.855 0.000 1.018 108 N HN 0.266 nan 8.380 nan 0.000 0.423 109 V N 0.628 120.449 119.914 -0.155 0.000 2.287 109 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 109 V C 2.360 178.424 176.094 -0.049 0.000 1.053 109 V CA 1.542 63.793 62.300 -0.082 0.000 1.027 109 V CB -0.840 30.951 31.823 -0.055 0.000 0.646 109 V HN 0.358 nan 8.190 nan 0.000 0.447 110 L N 0.261 121.453 121.223 -0.051 0.000 1.990 110 L HA -0.165 4.175 4.340 -0.000 0.000 0.213 110 L C 2.371 179.209 176.870 -0.053 0.000 1.072 110 L CA 2.062 56.878 54.840 -0.041 0.000 0.755 110 L CB -0.727 41.302 42.059 -0.049 0.000 0.889 110 L HN 0.153 nan 8.230 nan 0.000 0.432 111 V N -0.075 119.760 119.914 -0.131 0.000 2.358 111 V HA -0.290 3.829 4.120 -0.000 0.000 0.246 111 V C 2.226 178.326 176.094 0.009 0.000 1.047 111 V CA 2.222 64.378 62.300 -0.241 0.000 1.035 111 V CB -0.933 30.731 31.823 -0.264 0.000 0.658 111 V HN 0.555 nan 8.190 nan 0.000 0.452 112 N N -0.383 118.323 118.700 0.010 0.000 2.244 112 N HA -0.062 4.678 4.740 -0.000 0.000 0.183 112 N C 0.624 176.182 175.510 0.080 0.000 1.016 112 N CA 0.549 53.641 53.050 0.071 0.000 0.866 112 N CB 0.121 38.630 38.487 0.036 0.000 0.980 112 N HN 0.210 nan 8.380 nan 0.000 0.430 113 R N 1.132 121.663 120.500 0.050 0.000 2.402 113 R HA 0.341 4.681 4.340 -0.000 0.000 0.290 113 R C -2.684 173.633 176.300 0.029 0.000 1.321 113 R CA -2.040 54.078 56.100 0.030 0.000 1.283 113 R CB 0.817 31.121 30.300 0.008 0.000 1.111 113 R HN 0.045 nan 8.270 nan 0.000 0.578 114 P HA -0.081 nan 4.420 nan 0.000 0.264 114 P C -0.128 177.139 177.300 -0.056 0.000 1.179 114 P CA 0.339 63.410 63.100 -0.047 0.000 0.763 114 P CB 0.504 32.050 31.700 -0.257 0.000 0.806 115 N N 2.681 121.357 118.700 -0.039 0.000 2.626 115 N HA 0.133 4.872 4.740 -0.000 0.000 0.242 115 N C 0.414 175.884 175.510 -0.067 0.000 1.005 115 N CA -0.591 52.432 53.050 -0.045 0.000 0.905 115 N CB -0.180 38.293 38.487 -0.023 0.000 1.128 115 N HN 0.166 nan 8.380 nan 0.000 0.512 116 I N 0.528 121.044 120.570 -0.090 0.000 3.334 116 I HA 0.137 4.307 4.170 -0.000 0.000 0.282 116 I C 1.545 177.622 176.117 -0.067 0.000 1.313 116 I CA 0.693 61.935 61.300 -0.098 0.000 1.396 116 I CB 0.017 37.944 38.000 -0.121 0.000 1.054 116 I HN 0.283 nan 8.210 nan 0.000 0.495 117 R N 1.134 121.603 120.500 -0.051 0.000 2.112 117 R HA 0.147 4.486 4.340 -0.000 0.000 0.216 117 R C 0.308 176.588 176.300 -0.033 0.000 1.080 117 R CA 0.826 56.904 56.100 -0.038 0.000 0.996 117 R CB 0.128 30.409 30.300 -0.031 0.000 0.902 117 R HN 0.457 nan 8.270 nan 0.000 0.449 118 E N 0.480 120.660 120.200 -0.033 0.000 3.568 118 E HA 0.204 4.554 4.350 -0.000 0.000 0.213 118 E C -2.545 174.035 176.600 -0.032 0.000 1.197 118 E CA -1.669 54.714 56.400 -0.028 0.000 1.126 118 E CB 1.442 31.129 29.700 -0.021 0.000 1.285 118 E HN 0.097 nan 8.360 nan 0.000 0.418 119 P HA 0.097 nan 4.420 nan 0.000 0.278 119 P C 0.111 177.386 177.300 -0.042 0.000 1.238 119 P CA -0.477 62.594 63.100 -0.048 0.000 0.794 119 P CB 1.169 32.831 31.700 -0.064 0.000 0.955 120 L N 1.135 122.332 121.223 -0.044 0.000 2.375 120 L HA 0.133 4.473 4.340 -0.000 0.000 0.215 120 L C 0.994 177.830 176.870 -0.058 0.000 1.108 120 L CA 1.286 56.098 54.840 -0.046 0.000 0.830 120 L CB -0.274 41.757 42.059 -0.048 0.000 0.959 120 L HN 0.299 nan 8.230 nan 0.000 0.457 121 R N -0.941 119.516 120.500 -0.072 0.000 2.407 121 R HA 0.238 4.578 4.340 -0.000 0.000 0.298 121 R C 0.658 176.910 176.300 -0.081 0.000 1.166 121 R CA -0.352 55.696 56.100 -0.086 0.000 1.006 121 R CB 1.146 31.368 30.300 -0.130 0.000 1.145 121 R HN -0.035 nan 8.270 nan 0.000 0.538 122 M N 1.819 121.383 119.600 -0.060 0.000 2.108 122 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 122 M C 1.360 177.632 176.300 -0.046 0.000 1.066 122 M CA 1.915 57.184 55.300 -0.051 0.000 1.107 122 M CB -0.452 32.126 32.600 -0.037 0.000 1.356 122 M HN 0.553 nan 8.290 nan 0.000 0.406 123 D N -0.376 120.000 120.400 -0.040 0.000 2.144 123 D HA -0.165 4.474 4.640 -0.000 0.000 0.199 123 D C 1.981 178.277 176.300 -0.006 0.000 0.984 123 D CA 1.092 55.081 54.000 -0.018 0.000 0.834 123 D CB -0.820 39.973 40.800 -0.011 0.000 0.955 123 D HN 0.254 nan 8.370 nan 0.000 0.465 124 L N 0.942 122.138 121.223 -0.046 0.000 2.109 124 L HA 0.096 4.436 4.340 -0.000 0.000 0.207 124 L C 2.762 179.611 176.870 -0.035 0.000 1.086 124 L CA 1.423 56.265 54.840 0.004 0.000 0.760 124 L CB -0.883 41.088 42.059 -0.147 0.000 0.910 124 L HN 0.108 nan 8.230 nan 0.000 0.437 125 A N -0.596 122.158 122.820 -0.110 0.000 1.902 125 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 125 A C 2.036 179.549 177.584 -0.118 0.000 1.181 125 A CA 1.961 53.903 52.037 -0.159 0.000 0.623 125 A CB -0.652 18.276 19.000 -0.120 0.000 0.818 125 A HN 0.376 nan 8.150 nan 0.000 0.443 126 D N -0.528 119.836 120.400 -0.060 0.000 2.117 126 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 126 D C 1.838 178.132 176.300 -0.009 0.000 0.987 126 D CA 1.268 55.248 54.000 -0.033 0.000 0.829 126 D CB -0.388 40.404 40.800 -0.013 0.000 0.961 126 D HN 0.337 nan 8.370 nan 0.000 0.460 127 L N 0.576 121.823 121.223 0.039 0.000 2.027 127 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 127 L C 2.106 179.029 176.870 0.089 0.000 1.074 127 L CA 1.219 56.129 54.840 0.117 0.000 0.745 127 L CB -0.779 41.430 42.059 0.249 0.000 0.898 127 L HN 0.012 nan 8.230 nan 0.000 0.433 128 L N -0.988 120.187 121.223 -0.080 0.000 2.081 128 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 128 L C 2.245 179.013 176.870 -0.171 0.000 1.080 128 L CA 2.489 57.120 54.840 -0.348 0.000 0.754 128 L CB -1.107 40.404 42.059 -0.912 0.000 0.893 128 L HN 0.349 nan 8.230 nan 0.000 0.433 129 T N -1.324 113.153 114.554 -0.128 0.000 2.732 129 T HA -0.185 4.165 4.350 -0.000 0.000 0.261 129 T C 1.739 176.418 174.700 -0.035 0.000 1.040 129 T CA 1.459 63.511 62.100 -0.080 0.000 1.145 129 T CB -0.115 68.710 68.868 -0.072 0.000 0.866 129 T HN 0.392 nan 8.240 nan 0.000 0.427 130 Q N 1.431 121.223 119.800 -0.014 0.000 2.084 130 Q HA -0.011 4.329 4.340 -0.000 0.000 0.202 130 Q C 0.651 176.663 176.000 0.020 0.000 0.978 130 Q CA 1.253 57.060 55.803 0.006 0.000 0.844 130 Q CB 0.118 28.866 28.738 0.017 0.000 0.898 130 Q HN 0.281 nan 8.270 nan 0.000 0.426 131 N N -0.924 117.801 118.700 0.041 0.000 2.710 131 N HA 0.162 4.902 4.740 -0.000 0.000 0.244 131 N C -2.535 173.032 175.510 0.096 0.000 1.321 131 N CA -1.402 51.683 53.050 0.058 0.000 0.758 131 N CB 1.359 39.883 38.487 0.062 0.000 1.284 131 N HN -0.004 nan 8.380 nan 0.000 0.530 132 P HA -0.163 nan 4.420 nan 0.000 0.216 132 P C 1.054 178.441 177.300 0.145 0.000 1.150 132 P CA 1.081 64.235 63.100 0.091 0.000 0.837 132 P CB 0.776 32.490 31.700 0.024 0.000 0.786 133 E N -0.529 119.726 120.200 0.092 0.000 2.047 133 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 133 E C 2.029 178.676 176.600 0.078 0.000 0.987 133 E CA 0.682 57.126 56.400 0.074 0.000 0.799 133 E CB -0.436 29.290 29.700 0.043 0.000 0.752 133 E HN -0.018 nan 8.360 nan 0.000 0.449 134 L N 0.679 121.950 121.223 0.081 0.000 2.046 134 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 134 L C 2.140 179.060 176.870 0.083 0.000 1.077 134 L CA 1.665 56.543 54.840 0.064 0.000 0.747 134 L CB -0.902 41.195 42.059 0.064 0.000 0.896 134 L HN 0.242 nan 8.230 nan 0.000 0.432 135 F N 0.370 120.343 119.950 0.039 0.000 2.065 135 F HA -0.291 4.236 4.527 -0.000 0.000 0.298 135 F C 2.771 178.605 175.800 0.057 0.000 1.112 135 F CA 2.180 60.230 58.000 0.085 0.000 1.212 135 F CB -0.379 38.667 39.000 0.076 0.000 0.975 135 F HN 0.068 nan 8.300 nan 0.000 0.476 136 R N 0.747 121.343 120.500 0.160 0.000 2.103 136 R HA -0.208 4.131 4.340 -0.000 0.000 0.242 136 R C 2.220 178.451 176.300 -0.115 0.000 1.142 136 R CA 2.103 58.222 56.100 0.032 0.000 0.960 136 R CB -0.283 30.067 30.300 0.082 0.000 0.858 136 R HN 0.350 nan 8.270 nan 0.000 0.439 137 K N -0.112 120.233 120.400 -0.091 0.000 2.026 137 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 137 K C 1.921 178.399 176.600 -0.203 0.000 1.048 137 K CA 1.645 57.866 56.287 -0.111 0.000 0.929 137 K CB -0.205 32.255 32.500 -0.067 0.000 0.713 137 K HN 0.174 nan 8.250 nan 0.000 0.439 138 N N 1.125 119.642 118.700 -0.305 0.000 2.069 138 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 138 N C 1.750 176.821 175.510 -0.731 0.000 1.031 138 N CA 1.642 54.374 53.050 -0.529 0.000 0.852 138 N CB -0.514 37.579 38.487 -0.658 0.000 1.018 138 N HN 0.221 nan 8.380 nan 0.000 0.423 139 A N 0.823 123.204 122.820 -0.731 0.000 1.933 139 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 139 A C 2.159 179.624 177.584 -0.198 0.000 1.175 139 A CA 1.697 53.465 52.037 -0.448 0.000 0.628 139 A CB -0.616 18.141 19.000 -0.406 0.000 0.814 139 A HN 0.480 nan 8.150 nan 0.000 0.444 140 E N -0.119 119.964 120.200 -0.194 0.000 2.031 140 E HA -0.272 4.077 4.350 -0.000 0.000 0.193 140 E C 2.036 178.599 176.600 -0.062 0.000 0.994 140 E CA 1.474 57.815 56.400 -0.098 0.000 0.800 140 E CB -0.244 29.408 29.700 -0.079 0.000 0.752 140 E HN 0.740 nan 8.360 nan 0.000 0.447 141 E N -0.558 119.585 120.200 -0.094 0.000 2.058 141 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 141 E C 1.918 178.499 176.600 -0.032 0.000 0.997 141 E CA 1.249 57.601 56.400 -0.079 0.000 0.801 141 E CB -0.271 29.371 29.700 -0.096 0.000 0.746 141 E HN 0.366 nan 8.360 nan 0.000 0.450 142 F N 0.935 120.807 119.950 -0.130 0.000 2.206 142 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 142 F C 2.341 178.243 175.800 0.169 0.000 1.090 142 F CA 1.649 59.673 58.000 0.040 0.000 1.323 142 F CB -0.169 38.840 39.000 0.016 0.000 1.028 142 F HN 0.007 nan 8.300 nan 0.000 0.492 143 T N 1.049 115.791 114.554 0.314 0.000 2.737 143 T HA -0.156 4.194 4.350 -0.000 0.000 0.265 143 T C 2.149 176.895 174.700 0.078 0.000 1.038 143 T CA 1.588 63.879 62.100 0.317 0.000 1.144 143 T CB -0.485 68.568 68.868 0.308 0.000 0.866 143 T HN 0.192 nan 8.240 nan 0.000 0.434 144 L N 0.414 121.628 121.223 -0.016 0.000 2.083 144 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 144 L C 2.868 179.632 176.870 -0.178 0.000 1.083 144 L CA 1.276 56.059 54.840 -0.094 0.000 0.752 144 L CB -0.451 41.549 42.059 -0.097 0.000 0.899 144 L HN 0.158 nan 8.230 nan 0.000 0.433 145 R N -0.384 119.950 120.500 -0.277 0.000 2.075 145 R HA -0.093 4.247 4.340 -0.000 0.000 0.226 145 R C 1.721 177.594 176.300 -0.711 0.000 1.114 145 R CA 1.446 57.206 56.100 -0.568 0.000 0.972 145 R CB 0.103 29.902 30.300 -0.835 0.000 0.869 145 R HN 0.224 nan 8.270 nan 0.000 0.437 146 F N -0.723 119.079 119.950 -0.248 0.000 2.746 146 F HA 0.348 4.875 4.527 -0.000 0.000 0.313 146 F C 1.168 176.914 175.800 -0.091 0.000 1.095 146 F CA -0.094 57.795 58.000 -0.184 0.000 1.224 146 F CB 0.193 39.033 39.000 -0.267 0.000 1.060 146 F HN -0.023 nan 8.300 nan 0.000 0.584 147 G N 1.041 109.858 108.800 0.028 0.000 2.614 147 G HA2 0.338 4.297 3.960 -0.000 0.000 0.239 147 G HA3 0.338 4.297 3.960 -0.000 0.000 0.239 147 G C -0.309 174.483 174.900 -0.179 0.000 1.240 147 G CA -0.288 44.694 45.100 -0.196 0.000 0.842 147 G HN -0.089 nan 8.290 nan 0.000 0.584 148 V N 1.808 121.568 119.914 -0.255 0.000 2.607 148 V HA 0.084 4.204 4.120 -0.000 0.000 0.289 148 V C 0.171 176.183 176.094 -0.136 0.000 1.053 148 V CA -0.779 61.438 62.300 -0.138 0.000 0.996 148 V CB 1.395 33.165 31.823 -0.089 0.000 0.995 148 V HN 0.659 nan 8.190 nan 0.000 0.476 149 D N 2.712 123.060 120.400 -0.086 0.000 2.571 149 D HA 0.000 4.640 4.640 -0.000 0.000 0.231 149 D C 0.362 176.626 176.300 -0.059 0.000 1.133 149 D CA 0.365 54.323 54.000 -0.070 0.000 0.862 149 D CB 0.264 41.034 40.800 -0.050 0.000 1.179 149 D HN 0.438 nan 8.370 nan 0.000 0.474 150 R N 2.931 123.400 120.500 -0.053 0.000 2.234 150 R HA 0.317 4.657 4.340 -0.000 0.000 0.324 150 R C -2.103 174.193 176.300 -0.007 0.000 1.054 150 R CA -0.966 55.118 56.100 -0.027 0.000 0.912 150 R CB 0.260 30.546 30.300 -0.023 0.000 1.030 150 R HN 0.204 nan 8.270 nan 0.000 0.455 151 P HA 0.000 nan 4.420 nan 0.000 0.216 151 P CA 0.000 63.106 63.100 0.011 0.000 0.800 151 P CB 0.000 31.709 31.700 0.015 0.000 0.726