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 1z9n_1_B DATA FIRST_RESID 23 DATA SEQUENCE EKIVVPVQQL DPQNGNKDVG TVEITESAYG LVFTPKLHDL AHGLHGFHIH DATA SEQUENCE EKPScEPKEK DGKLVAGLGA GGHWDPKQTQ KHGYPWSDDA HMGDLPALFV DATA SEQUENCE MHDGSATTPV LAPRLKKLAE VKGHSLMIHA GGDNHSDHPA PLGGGGPRMA DATA SEQUENCE cGVIK 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.589 176.600 -0.019 0.000 1.382 23 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 23 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 24 K N 3.558 123.945 120.400 -0.021 0.000 2.533 24 K HA 0.585 5.142 4.320 0.394 0.000 0.272 24 K C -1.066 175.513 176.600 -0.035 0.000 0.985 24 K CA -0.956 55.312 56.287 -0.033 0.000 0.876 24 K CB 1.429 33.913 32.500 -0.025 0.000 1.452 24 K HN 0.325 nan 8.250 nan 0.000 0.439 25 I N 1.968 122.508 120.570 -0.051 0.000 2.336 25 I HA 0.203 4.610 4.170 0.394 0.000 0.292 25 I C -0.603 175.497 176.117 -0.028 0.000 0.991 25 I CA -1.321 59.955 61.300 -0.041 0.000 1.227 25 I CB 1.928 39.895 38.000 -0.054 0.000 1.366 25 I HN 0.289 nan 8.210 nan 0.000 0.466 26 V N 7.619 127.526 119.914 -0.011 0.000 2.348 26 V HA 0.193 4.550 4.120 0.394 0.000 0.270 26 V C 0.163 176.263 176.094 0.010 0.000 1.037 26 V CA -0.560 61.742 62.300 0.004 0.000 0.872 26 V CB 1.295 33.123 31.823 0.008 0.000 1.002 26 V HN 0.388 nan 8.190 nan 0.000 0.464 27 V N 8.781 128.711 119.914 0.027 0.000 2.364 27 V HA 0.336 4.693 4.120 0.394 0.000 0.272 27 V C -1.963 174.151 176.094 0.033 0.000 1.036 27 V CA -1.737 60.583 62.300 0.033 0.000 0.880 27 V CB 1.565 33.425 31.823 0.063 0.000 0.991 27 V HN 0.717 nan 8.190 nan 0.000 0.460 28 P HA 0.329 nan 4.420 nan 0.000 0.280 28 P C -0.880 176.422 177.300 0.004 0.000 1.244 28 P CA -0.144 62.963 63.100 0.012 0.000 0.784 28 P CB 1.735 33.438 31.700 0.005 0.000 0.913 29 V N 4.312 124.222 119.914 -0.006 0.000 2.604 29 V HA 0.360 4.716 4.120 0.394 0.000 0.305 29 V C 0.171 176.233 176.094 -0.054 0.000 1.043 29 V CA -0.530 61.754 62.300 -0.026 0.000 0.888 29 V CB 1.805 33.614 31.823 -0.022 0.000 0.995 29 V HN 0.507 nan 8.190 nan 0.000 0.429 30 Q N 2.309 122.072 119.800 -0.061 0.000 2.365 30 Q HA 0.452 5.028 4.340 0.394 0.000 0.269 30 Q C -0.789 175.157 176.000 -0.089 0.000 1.061 30 Q CA -0.649 55.111 55.803 -0.071 0.000 0.816 30 Q CB 2.969 31.675 28.738 -0.052 0.000 1.325 30 Q HN 0.743 nan 8.270 nan 0.000 0.446 31 Q N 2.517 122.259 119.800 -0.097 0.000 2.313 31 Q HA 0.218 4.794 4.340 0.394 0.000 0.266 31 Q C -1.145 174.808 176.000 -0.077 0.000 0.989 31 Q CA -0.068 55.676 55.803 -0.099 0.000 0.890 31 Q CB 0.545 29.225 28.738 -0.096 0.000 1.200 31 Q HN 0.528 nan 8.270 nan 0.000 0.396 32 L N 4.054 125.228 121.223 -0.082 0.000 2.276 32 L HA 0.371 4.947 4.340 0.394 0.000 0.286 32 L C -0.363 176.476 176.870 -0.053 0.000 1.061 32 L CA -0.312 54.487 54.840 -0.068 0.000 0.807 32 L CB 0.992 43.003 42.059 -0.081 0.000 1.177 32 L HN 0.650 nan 8.230 nan 0.000 0.429 33 D N 4.881 125.257 120.400 -0.040 0.000 2.337 33 D HA 0.221 5.098 4.640 0.394 0.000 0.238 33 D C -2.118 174.167 176.300 -0.024 0.000 1.331 33 D CA -1.366 52.616 54.000 -0.030 0.000 0.967 33 D CB 2.052 42.837 40.800 -0.025 0.000 1.382 33 D HN 0.085 nan 8.370 nan 0.000 0.549 34 P HA -0.115 nan 4.420 nan 0.000 0.218 34 P C 1.323 178.614 177.300 -0.014 0.000 1.148 34 P CA 1.184 64.272 63.100 -0.019 0.000 0.822 34 P CB 0.572 32.261 31.700 -0.018 0.000 0.784 35 Q N -1.025 118.767 119.800 -0.013 0.000 2.020 35 Q HA -0.056 4.521 4.340 0.394 0.000 0.198 35 Q C 1.555 177.550 176.000 -0.008 0.000 0.974 35 Q CA 1.083 56.881 55.803 -0.009 0.000 0.829 35 Q CB -0.301 28.432 28.738 -0.008 0.000 0.894 35 Q HN 0.302 nan 8.270 nan 0.000 0.433 36 N N -0.817 117.877 118.700 -0.009 0.000 2.325 36 N HA 0.126 5.103 4.740 0.394 0.000 0.182 36 N C 0.031 175.535 175.510 -0.009 0.000 1.088 36 N CA 0.939 53.984 53.050 -0.008 0.000 0.879 36 N CB 1.543 40.026 38.487 -0.007 0.000 0.983 36 N HN 0.242 nan 8.380 nan 0.000 0.471 37 G N 1.265 110.058 108.800 -0.012 0.000 2.906 37 G HA2 -0.190 4.006 3.960 0.394 0.000 0.686 37 G HA3 -0.190 4.006 3.960 0.394 0.000 0.686 37 G C -0.921 173.968 174.900 -0.018 0.000 1.170 37 G CA -0.957 44.135 45.100 -0.013 0.000 0.775 37 G HN 0.050 nan 8.290 nan 0.000 0.630 38 N N 0.694 119.381 118.700 -0.022 0.000 2.381 38 N HA 0.360 5.336 4.740 0.394 0.000 0.241 38 N C 0.369 175.864 175.510 -0.024 0.000 1.279 38 N CA 0.366 53.399 53.050 -0.029 0.000 0.896 38 N CB 0.486 38.953 38.487 -0.032 0.000 1.118 38 N HN 0.641 nan 8.380 nan 0.000 0.438 39 K N 0.779 121.159 120.400 -0.033 0.000 2.324 39 K HA 0.290 4.847 4.320 0.394 0.000 0.253 39 K C -1.234 175.342 176.600 -0.041 0.000 0.932 39 K CA -0.819 55.452 56.287 -0.026 0.000 0.799 39 K CB 1.641 34.126 32.500 -0.025 0.000 1.154 39 K HN 0.407 nan 8.250 nan 0.000 0.425 40 D N 2.264 122.653 120.400 -0.017 0.000 2.390 40 D HA 0.034 4.910 4.640 0.394 0.000 0.249 40 D C 0.748 176.992 176.300 -0.094 0.000 1.144 40 D CA 0.092 54.079 54.000 -0.023 0.000 0.880 40 D CB 1.479 42.298 40.800 0.031 0.000 1.182 40 D HN 0.344 nan 8.370 nan 0.000 0.451 41 V N -0.632 119.150 119.914 -0.219 0.000 3.166 41 V HA 0.569 4.926 4.120 0.394 0.000 0.332 41 V C 0.723 176.509 176.094 -0.513 0.000 1.434 41 V CA 0.404 62.346 62.300 -0.596 0.000 1.121 41 V CB 0.065 31.648 31.823 -0.400 0.000 1.062 41 V HN 0.793 nan 8.190 nan 0.000 0.489 42 G N 1.125 109.854 108.800 -0.118 0.000 2.378 42 G HA2 0.231 4.428 3.960 0.394 0.000 0.198 42 G HA3 0.231 4.428 3.960 0.394 0.000 0.198 42 G C -0.174 174.742 174.900 0.026 0.000 1.223 42 G CA 0.324 45.452 45.100 0.047 0.000 1.088 42 G HN 1.609 nan 8.290 nan 0.000 0.530 43 T N -3.147 111.435 114.554 0.048 0.000 2.883 43 T HA 0.764 5.351 4.350 0.394 0.000 0.296 43 T C -0.923 173.820 174.700 0.072 0.000 1.117 43 T CA -0.224 61.907 62.100 0.051 0.000 1.006 43 T CB 2.159 71.058 68.868 0.051 0.000 1.191 43 T HN 1.549 nan 8.240 nan 0.000 0.508 44 V N 1.339 121.311 119.914 0.097 0.000 2.487 44 V HA 0.459 4.815 4.120 0.394 0.000 0.298 44 V C -0.326 175.831 176.094 0.105 0.000 1.028 44 V CA -0.814 61.575 62.300 0.150 0.000 0.860 44 V CB 1.585 33.574 31.823 0.276 0.000 0.991 44 V HN 0.961 nan 8.190 nan 0.000 0.427 45 E N 4.705 124.954 120.200 0.082 0.000 2.197 45 E HA 0.558 5.144 4.350 0.394 0.000 0.281 45 E C -1.029 175.541 176.600 -0.049 0.000 0.995 45 E CA -0.430 55.981 56.400 0.020 0.000 0.808 45 E CB 2.108 31.820 29.700 0.020 0.000 1.093 45 E HN 0.533 nan 8.360 nan 0.000 0.394 46 I N 2.626 123.114 120.570 -0.137 0.000 2.354 46 I HA 0.274 4.681 4.170 0.394 0.000 0.292 46 I C 0.160 176.158 176.117 -0.198 0.000 0.989 46 I CA -0.492 60.614 61.300 -0.324 0.000 1.188 46 I CB 1.474 39.195 38.000 -0.464 0.000 1.342 46 I HN 0.497 nan 8.210 nan 0.000 0.457 47 T N 0.962 115.407 114.554 -0.183 0.000 2.906 47 T HA 0.495 5.082 4.350 0.394 0.000 0.295 47 T C -0.616 174.040 174.700 -0.073 0.000 1.075 47 T CA -1.065 60.980 62.100 -0.091 0.000 1.005 47 T CB 1.871 70.716 68.868 -0.038 0.000 1.136 47 T HN 0.461 nan 8.240 nan 0.000 0.498 48 E N 1.150 121.329 120.200 -0.035 0.000 2.283 48 E HA 0.521 5.108 4.350 0.394 0.000 0.278 48 E C 0.037 176.644 176.600 0.012 0.000 1.027 48 E CA -0.658 55.736 56.400 -0.010 0.000 0.843 48 E CB 1.216 30.910 29.700 -0.010 0.000 1.062 48 E HN 0.767 nan 8.360 nan 0.000 0.401 49 S N 1.128 116.849 115.700 0.035 0.000 2.726 49 S HA 0.558 5.264 4.470 0.394 0.000 0.308 49 S C 0.782 175.379 174.600 -0.005 0.000 1.115 49 S CA -0.340 57.894 58.200 0.055 0.000 0.965 49 S CB 1.621 64.903 63.200 0.136 0.000 1.145 49 S HN 0.497 nan 8.310 nan 0.000 0.532 50 A N -0.329 122.450 122.820 -0.068 0.000 2.172 50 A HA 0.153 4.710 4.320 0.394 0.000 0.216 50 A C 0.687 177.894 177.584 -0.628 0.000 1.154 50 A CA 0.818 52.643 52.037 -0.353 0.000 0.701 50 A CB -0.880 17.825 19.000 -0.492 0.000 0.789 50 A HN 0.832 nan 8.150 nan 0.000 0.465 51 Y N -1.245 119.082 120.300 0.046 0.000 2.641 51 Y HA 0.466 5.254 4.550 0.397 0.000 0.248 51 Y C 1.128 177.074 175.900 0.076 0.000 1.170 51 Y CA 0.071 58.204 58.100 0.055 0.000 1.201 51 Y CB 0.470 38.961 38.460 0.051 0.000 1.232 51 Y HN 0.433 nan 8.280 nan 0.000 0.537 52 G N -0.080 108.807 108.800 0.144 0.000 2.343 52 G HA2 -0.031 4.166 3.960 0.394 0.000 0.465 52 G HA3 -0.031 4.166 3.960 0.394 0.000 0.465 52 G C -1.426 173.556 174.900 0.137 0.000 1.282 52 G CA -1.319 43.868 45.100 0.144 0.000 0.996 52 G HN 0.011 nan 8.290 nan 0.000 0.521 53 L N 0.031 121.345 121.223 0.151 0.000 2.416 53 L HA 0.482 5.058 4.340 0.394 0.000 0.272 53 L C 0.495 177.447 176.870 0.137 0.000 1.161 53 L CA -0.678 54.212 54.840 0.084 0.000 0.845 53 L CB 1.038 43.123 42.059 0.042 0.000 1.119 53 L HN 0.380 nan 8.230 nan 0.000 0.464 54 V N 3.501 123.418 119.914 0.005 0.000 2.435 54 V HA 0.342 4.699 4.120 0.394 0.000 0.290 54 V C -0.450 175.597 176.094 -0.078 0.000 1.030 54 V CA -0.392 61.968 62.300 0.100 0.000 0.881 54 V CB 1.488 33.369 31.823 0.095 0.000 0.983 54 V HN 0.346 nan 8.190 nan 0.000 0.445 55 F N 2.054 122.096 119.950 0.153 0.000 2.332 55 F HA 0.436 5.197 4.527 0.391 0.000 0.368 55 F C 0.761 176.685 175.800 0.205 0.000 1.110 55 F CA -0.439 57.675 58.000 0.189 0.000 1.087 55 F CB 1.528 40.681 39.000 0.254 0.000 1.235 55 F HN 0.330 nan 8.300 nan 0.000 0.470 56 T N 5.764 120.456 114.554 0.231 0.000 2.832 56 T HA 0.303 4.890 4.350 0.394 0.000 0.313 56 T C -2.564 172.235 174.700 0.166 0.000 1.035 56 T CA -1.554 60.653 62.100 0.179 0.000 0.950 56 T CB 0.710 69.643 68.868 0.107 0.000 0.984 56 T HN 0.141 nan 8.240 nan 0.000 0.486 57 P HA 0.347 nan 4.420 nan 0.000 0.278 57 P C -0.627 176.721 177.300 0.081 0.000 1.238 57 P CA -0.687 62.476 63.100 0.105 0.000 0.794 57 P CB 0.938 32.657 31.700 0.031 0.000 0.955 58 K N 2.604 123.048 120.400 0.073 0.000 3.084 58 K HA 0.385 4.941 4.320 0.394 0.000 0.172 58 K C -0.514 176.138 176.600 0.086 0.000 1.078 58 K CA -0.205 56.128 56.287 0.076 0.000 0.875 58 K CB 0.298 32.842 32.500 0.074 0.000 1.064 58 K HN 0.394 nan 8.250 nan 0.000 0.597 59 L N 0.900 122.158 121.223 0.058 0.000 2.322 59 L HA 0.583 5.160 4.340 0.394 0.000 0.269 59 L C -0.179 176.726 176.870 0.059 0.000 1.012 59 L CA -1.156 53.685 54.840 0.002 0.000 0.815 59 L CB 1.278 43.294 42.059 -0.072 0.000 1.295 59 L HN 0.450 nan 8.230 nan 0.000 0.438 60 H N -2.445 116.621 119.070 -0.007 0.000 3.016 60 H HA 0.413 5.205 4.556 0.394 0.000 0.362 60 H C -1.085 174.238 175.328 -0.008 0.000 1.233 60 H CA -1.077 54.970 56.048 -0.001 0.000 1.124 60 H CB 1.316 31.081 29.762 0.004 0.000 1.850 60 H HN 0.597 nan 8.280 nan 0.000 0.549 61 D N 0.275 120.735 120.400 0.099 0.000 2.837 61 D HA -0.175 4.702 4.640 0.394 0.000 0.230 61 D C -0.523 175.760 176.300 -0.027 0.000 1.152 61 D CA 0.850 54.883 54.000 0.055 0.000 0.736 61 D CB -0.865 40.013 40.800 0.129 0.000 1.084 61 D HN 0.455 nan 8.370 nan 0.000 0.429 62 L N -0.134 121.062 121.223 -0.044 0.000 2.387 62 L HA 0.596 5.173 4.340 0.394 0.000 0.266 62 L C 1.104 177.969 176.870 -0.009 0.000 1.059 62 L CA -0.850 53.943 54.840 -0.078 0.000 0.801 62 L CB 1.024 42.988 42.059 -0.157 0.000 1.223 62 L HN 0.037 nan 8.230 nan 0.000 0.456 63 A N 0.913 123.722 122.820 -0.020 0.000 2.488 63 A HA 0.166 4.723 4.320 0.394 0.000 0.249 63 A C 0.061 177.767 177.584 0.205 0.000 1.083 63 A CA -0.360 51.735 52.037 0.097 0.000 0.768 63 A CB -0.346 18.698 19.000 0.074 0.000 1.017 63 A HN 0.751 nan 8.150 nan 0.000 0.496 64 H N 1.275 120.385 119.070 0.067 0.000 2.757 64 H HA 0.553 5.345 4.556 0.394 0.000 0.370 64 H C 0.376 175.727 175.328 0.038 0.000 1.172 64 H CA 0.172 56.228 56.048 0.013 0.000 1.426 64 H CB 0.465 30.098 29.762 -0.216 0.000 1.438 64 H HN 1.533 nan 8.280 nan 0.000 0.612 65 G N 0.841 109.552 108.800 -0.149 0.000 2.351 65 G HA2 0.072 4.269 3.960 0.394 0.000 0.353 65 G HA3 0.072 4.269 3.960 0.394 0.000 0.353 65 G C -1.495 173.192 174.900 -0.356 0.000 1.358 65 G CA -0.542 44.316 45.100 -0.403 0.000 0.995 65 G HN 0.874 nan 8.290 nan 0.000 0.611 66 L N 1.368 122.356 121.223 -0.392 0.000 2.278 66 L HA 0.665 5.241 4.340 0.394 0.000 0.287 66 L C -0.334 176.223 176.870 -0.521 0.000 1.072 66 L CA -0.856 53.737 54.840 -0.411 0.000 0.819 66 L CB 0.218 42.107 42.059 -0.284 0.000 1.176 66 L HN 0.640 nan 8.230 nan 0.000 0.435 67 H N 3.781 122.703 119.070 -0.248 0.000 2.495 67 H HA 0.306 5.095 4.556 0.388 0.000 0.348 67 H C 0.105 175.339 175.328 -0.157 0.000 1.113 67 H CA -0.333 55.613 56.048 -0.169 0.000 1.195 67 H CB 1.951 31.618 29.762 -0.159 0.000 1.521 67 H HN 0.853 nan 8.280 nan 0.000 0.509 68 G N 1.673 110.481 108.800 0.013 0.000 2.321 68 G HA2 0.119 4.315 3.960 0.394 0.000 0.237 68 G HA3 0.119 4.315 3.960 0.394 0.000 0.237 68 G C -0.951 173.860 174.900 -0.148 0.000 1.282 68 G CA 0.224 45.265 45.100 -0.099 0.000 0.886 68 G HN 0.360 nan 8.290 nan 0.000 0.528 69 F N 2.783 122.351 119.950 -0.637 0.000 2.671 69 F HA 0.484 5.228 4.527 0.362 0.000 0.332 69 F C -0.561 174.933 175.800 -0.510 0.000 1.189 69 F CA -1.269 56.457 58.000 -0.456 0.000 0.988 69 F CB 1.101 39.965 39.000 -0.227 0.000 1.258 69 F HN 0.664 nan 8.300 nan 0.000 0.471 70 H N 4.651 123.691 119.070 -0.050 0.000 2.980 70 H HA 0.598 5.391 4.556 0.395 0.000 0.367 70 H C -0.840 174.417 175.328 -0.119 0.000 1.206 70 H CA -1.111 54.829 56.048 -0.180 0.000 1.126 70 H CB 2.125 31.692 29.762 -0.323 0.000 1.838 70 H HN 0.369 nan 8.280 nan 0.000 0.552 71 I N 2.763 123.339 120.570 0.010 0.000 2.371 71 I HA 0.133 4.540 4.170 0.394 0.000 0.290 71 I C 0.244 176.457 176.117 0.160 0.000 1.028 71 I CA -0.053 61.290 61.300 0.072 0.000 1.345 71 I CB 0.311 38.346 38.000 0.058 0.000 1.407 71 I HN 0.475 nan 8.210 nan 0.000 0.501 72 H N 3.695 122.779 119.070 0.023 0.000 2.544 72 H HA 0.118 4.909 4.556 0.391 0.000 0.342 72 H C 0.504 175.886 175.328 0.089 0.000 1.185 72 H CA -0.622 55.473 56.048 0.078 0.000 1.264 72 H CB 2.123 31.929 29.762 0.074 0.000 1.607 72 H HN 0.553 nan 8.280 nan 0.000 0.550 73 E N 1.603 121.945 120.200 0.237 0.000 2.047 73 E HA -0.084 4.503 4.350 0.394 0.000 0.191 73 E C -0.334 176.426 176.600 0.268 0.000 0.987 73 E CA 1.393 57.953 56.400 0.266 0.000 0.799 73 E CB 0.191 30.021 29.700 0.217 0.000 0.752 73 E HN 0.388 nan 8.360 nan 0.000 0.449 74 K N 1.102 121.599 120.400 0.161 0.000 2.110 74 K HA 0.248 4.805 4.320 0.394 0.000 0.263 74 K C -2.284 174.331 176.600 0.024 0.000 0.975 74 K CA -1.915 54.416 56.287 0.074 0.000 0.895 74 K CB 1.278 33.812 32.500 0.057 0.000 1.060 74 K HN 0.047 nan 8.250 nan 0.000 0.448 75 P HA 0.020 nan 4.420 nan 0.000 0.226 75 P C -0.987 176.290 177.300 -0.038 0.000 1.783 75 P CA 0.117 63.180 63.100 -0.062 0.000 0.980 75 P CB 0.142 31.777 31.700 -0.109 0.000 1.967 76 S N 0.428 116.114 115.700 -0.022 0.000 2.535 76 S HA 0.359 5.066 4.470 0.394 0.000 0.272 76 S C -0.048 174.533 174.600 -0.032 0.000 1.149 76 S CA -0.423 57.762 58.200 -0.024 0.000 0.888 76 S CB 0.725 63.917 63.200 -0.015 0.000 1.110 76 S HN 0.223 nan 8.310 nan 0.000 0.463 77 c N 3.041 121.617 118.600 -0.040 0.000 2.994 77 c HA 0.426 5.233 4.570 0.394 0.000 0.284 77 c C 0.353 174.413 174.090 -0.050 0.000 1.404 77 c CA -0.504 55.791 56.329 -0.057 0.000 1.775 77 c CB -1.192 41.282 42.510 -0.061 0.000 2.458 77 c HN 0.725 nan 8.230 nan 0.000 0.593 78 E N 3.261 123.440 120.200 -0.035 0.000 2.390 78 E HA 0.211 4.798 4.350 0.394 0.000 0.261 78 E C -2.179 174.404 176.600 -0.029 0.000 1.076 78 E CA -1.628 54.755 56.400 -0.029 0.000 0.905 78 E CB 0.208 29.896 29.700 -0.020 0.000 0.984 78 E HN 0.263 nan 8.360 nan 0.000 0.427 79 P HA 0.199 nan 4.420 nan 0.000 0.276 79 P C -0.639 176.653 177.300 -0.013 0.000 1.261 79 P CA -0.296 62.791 63.100 -0.022 0.000 0.800 79 P CB 0.983 32.671 31.700 -0.021 0.000 1.066 80 K N 0.105 120.500 120.400 -0.008 0.000 2.523 80 K HA 0.231 4.788 4.320 0.394 0.000 0.257 80 K C -0.858 175.741 176.600 -0.002 0.000 0.932 80 K CA -0.623 55.662 56.287 -0.003 0.000 0.812 80 K CB 2.106 34.607 32.500 0.002 0.000 1.326 80 K HN 0.400 nan 8.250 nan 0.000 0.433 81 E N 3.135 123.335 120.200 -0.001 0.000 2.316 81 E HA 0.045 4.632 4.350 0.394 0.000 0.275 81 E C -1.253 175.348 176.600 0.001 0.000 1.029 81 E CA -0.050 56.349 56.400 -0.001 0.000 0.871 81 E CB 0.879 30.578 29.700 -0.002 0.000 1.022 81 E HN 0.392 nan 8.360 nan 0.000 0.418 82 K N 4.299 124.700 120.400 0.001 0.000 2.545 82 K HA 0.122 4.679 4.320 0.394 0.000 0.252 82 K C -1.173 175.427 176.600 0.000 0.000 0.948 82 K CA -0.533 55.755 56.287 0.002 0.000 0.827 82 K CB 0.845 33.347 32.500 0.003 0.000 1.128 82 K HN 0.485 nan 8.250 nan 0.000 0.429 83 D N 3.687 124.087 120.400 -0.000 0.000 2.701 83 D HA -0.204 4.673 4.640 0.394 0.000 0.235 83 D C 0.699 176.998 176.300 -0.001 0.000 1.155 83 D CA 1.970 55.969 54.000 -0.001 0.000 0.649 83 D CB -1.186 39.613 40.800 -0.001 0.000 1.050 83 D HN 1.112 nan 8.370 nan 0.000 0.425 84 G N -0.948 107.852 108.800 -0.001 0.000 2.176 84 G HA2 -0.358 3.839 3.960 0.394 0.000 0.253 84 G HA3 -0.358 3.839 3.960 0.394 0.000 0.253 84 G C 0.251 175.150 174.900 -0.001 0.000 0.979 84 G CA 0.602 45.701 45.100 -0.001 0.000 0.641 84 G HN 0.489 nan 8.290 nan 0.000 0.530 85 K N -0.192 120.208 120.400 -0.001 0.000 2.206 85 K HA 0.612 5.169 4.320 0.394 0.000 0.264 85 K C -0.579 176.020 176.600 -0.002 0.000 0.967 85 K CA -1.066 55.220 56.287 -0.002 0.000 0.844 85 K CB 2.143 34.642 32.500 -0.001 0.000 1.099 85 K HN 0.059 nan 8.250 nan 0.000 0.441 86 L N 4.302 125.523 121.223 -0.004 0.000 2.325 86 L HA 0.167 4.743 4.340 0.394 0.000 0.284 86 L C -1.019 175.847 176.870 -0.007 0.000 1.089 86 L CA -0.120 54.717 54.840 -0.005 0.000 0.836 86 L CB 0.834 42.889 42.059 -0.007 0.000 1.184 86 L HN 0.295 nan 8.230 nan 0.000 0.444 87 V N 5.939 125.849 119.914 -0.006 0.000 2.370 87 V HA 0.571 4.928 4.120 0.394 0.000 0.283 87 V C 0.678 176.763 176.094 -0.015 0.000 1.023 87 V CA -0.798 61.498 62.300 -0.007 0.000 0.857 87 V CB 1.065 32.888 31.823 0.001 0.000 0.985 87 V HN 0.956 nan 8.190 nan 0.000 0.443 88 A N 4.023 126.829 122.820 -0.023 0.000 2.546 88 A HA 0.473 5.030 4.320 0.394 0.000 0.243 88 A C 1.599 179.150 177.584 -0.055 0.000 1.063 88 A CA 0.725 52.738 52.037 -0.040 0.000 0.757 88 A CB -0.484 18.487 19.000 -0.048 0.000 0.991 88 A HN 2.212 nan 8.150 nan 0.000 0.503 89 G N 1.087 109.848 108.800 -0.065 0.000 2.175 89 G HA2 -0.263 3.934 3.960 0.394 0.000 0.265 89 G HA3 -0.263 3.934 3.960 0.394 0.000 0.265 89 G C 0.738 175.600 174.900 -0.062 0.000 0.979 89 G CA 0.763 45.810 45.100 -0.088 0.000 0.663 89 G HN 1.495 nan 8.290 nan 0.000 0.533 90 L N 1.401 122.609 121.223 -0.026 0.000 2.362 90 L HA 0.328 4.905 4.340 0.394 0.000 0.219 90 L C 2.584 179.463 176.870 0.015 0.000 1.134 90 L CA 2.517 57.360 54.840 0.006 0.000 0.807 90 L CB -0.725 41.342 42.059 0.012 0.000 0.927 90 L HN 0.288 nan 8.230 nan 0.000 0.447 91 G N -0.929 107.870 108.800 -0.001 0.000 2.501 91 G HA2 -0.242 3.955 3.960 0.394 0.000 0.220 91 G HA3 -0.242 3.955 3.960 0.394 0.000 0.220 91 G C 1.503 176.414 174.900 0.019 0.000 1.114 91 G CA 0.612 45.716 45.100 0.005 0.000 0.757 91 G HN 0.575 nan 8.290 nan 0.000 0.559 92 A N -0.298 122.533 122.820 0.017 0.000 2.167 92 A HA 0.488 5.045 4.320 0.394 0.000 0.214 92 A C 1.786 179.455 177.584 0.141 0.000 1.151 92 A CA 1.411 53.478 52.037 0.051 0.000 0.735 92 A CB -0.568 18.420 19.000 -0.020 0.000 0.802 92 A HN 1.739 nan 8.150 nan 0.000 0.467 93 G N -1.922 106.959 108.800 0.135 0.000 2.642 93 G HA2 0.200 4.397 3.960 0.394 0.000 0.231 93 G HA3 0.200 4.397 3.960 0.394 0.000 0.231 93 G C 0.517 175.570 174.900 0.254 0.000 1.338 93 G CA -0.235 44.955 45.100 0.150 0.000 0.883 93 G HN 1.390 nan 8.290 nan 0.000 0.570 94 G N -2.039 106.837 108.800 0.127 0.000 2.525 94 G HA2 0.592 4.789 3.960 0.394 0.000 0.287 94 G HA3 0.592 4.789 3.960 0.394 0.000 0.287 94 G C 0.083 174.879 174.900 -0.172 0.000 1.350 94 G CA -0.098 45.010 45.100 0.014 0.000 1.039 94 G HN 0.886 nan 8.290 nan 0.000 0.513 95 H N -1.197 117.500 119.070 -0.622 0.000 2.928 95 H HA -0.013 4.781 4.556 0.396 0.000 0.338 95 H C -0.454 174.650 175.328 -0.373 0.000 1.047 95 H CA -0.493 55.139 56.048 -0.694 0.000 1.435 95 H CB 0.977 30.238 29.762 -0.834 0.000 1.428 95 H HN 0.463 nan 8.280 nan 0.000 0.590 96 W N 4.724 125.863 121.300 -0.268 0.000 2.469 96 W HA 0.008 4.899 4.660 0.386 0.000 0.321 96 W C -0.340 176.076 176.519 -0.172 0.000 1.415 96 W CA -0.427 56.788 57.345 -0.218 0.000 1.308 96 W CB 0.024 29.308 29.460 -0.292 0.000 1.368 96 W HN 0.544 nan 8.180 nan 0.000 0.546 97 D N 8.349 128.548 120.400 -0.334 0.000 2.849 97 D HA 0.202 5.078 4.640 0.394 0.000 0.314 97 D C -1.358 174.752 176.300 -0.316 0.000 1.210 97 D CA -1.474 52.338 54.000 -0.315 0.000 0.756 97 D CB 0.819 41.532 40.800 -0.145 0.000 1.222 97 D HN 0.154 nan 8.370 nan 0.000 0.521 98 P HA -0.134 nan 4.420 nan 0.000 0.220 98 P C 0.818 178.008 177.300 -0.184 0.000 1.148 98 P CA 0.693 63.616 63.100 -0.295 0.000 0.803 98 P CB 0.416 31.884 31.700 -0.386 0.000 0.782 99 K N -0.511 119.763 120.400 -0.210 0.000 2.404 99 K HA 0.067 4.623 4.320 0.394 0.000 0.194 99 K C 0.618 177.167 176.600 -0.085 0.000 1.023 99 K CA -0.021 56.190 56.287 -0.126 0.000 1.094 99 K CB -0.287 32.136 32.500 -0.128 0.000 0.841 99 K HN 0.101 nan 8.250 nan 0.000 0.523 100 Q N 0.323 120.074 119.800 -0.081 0.000 2.451 100 Q HA -0.157 4.419 4.340 0.394 0.000 0.305 100 Q C 0.925 176.906 176.000 -0.032 0.000 1.345 100 Q CA 1.275 57.052 55.803 -0.043 0.000 0.854 100 Q CB -2.611 26.107 28.738 -0.033 0.000 1.162 100 Q HN 0.585 nan 8.270 nan 0.000 0.440 101 T N -3.731 110.803 114.554 -0.033 0.000 2.915 101 T HA -0.143 4.444 4.350 0.394 0.000 0.269 101 T C 0.961 175.637 174.700 -0.040 0.000 1.071 101 T CA 1.146 63.215 62.100 -0.051 0.000 1.132 101 T CB 0.031 68.840 68.868 -0.099 0.000 0.878 101 T HN 0.510 nan 8.240 nan 0.000 0.479 102 Q N 0.293 120.108 119.800 0.025 0.000 2.481 102 Q HA -0.160 4.416 4.340 0.394 0.000 0.272 102 Q C -0.867 175.114 176.000 -0.031 0.000 1.157 102 Q CA 0.768 56.597 55.803 0.043 0.000 0.935 102 Q CB -1.450 27.290 28.738 0.002 0.000 1.338 102 Q HN 0.669 nan 8.270 nan 0.000 0.494 103 K N -0.044 120.222 120.400 -0.224 0.000 2.535 103 K HA 0.395 4.952 4.320 0.394 0.000 0.251 103 K C -1.140 174.959 176.600 -0.835 0.000 0.942 103 K CA -0.883 55.189 56.287 -0.358 0.000 0.798 103 K CB 1.610 33.971 32.500 -0.232 0.000 1.267 103 K HN 0.114 nan 8.250 nan 0.000 0.434 104 H N 0.559 119.208 119.070 -0.702 0.000 2.548 104 H HA 0.600 5.390 4.556 0.391 0.000 0.331 104 H C -0.062 175.026 175.328 -0.400 0.000 1.093 104 H CA 0.653 56.321 56.048 -0.633 0.000 1.367 104 H CB 1.158 30.729 29.762 -0.319 0.000 1.455 104 H HN 0.766 nan 8.280 nan 0.000 0.519 105 G N 2.734 111.006 108.800 -0.881 0.000 2.731 105 G HA2 0.186 4.383 3.960 0.394 0.000 0.309 105 G HA3 0.186 4.383 3.960 0.394 0.000 0.309 105 G C -1.551 172.946 174.900 -0.671 0.000 1.273 105 G CA -0.857 43.853 45.100 -0.650 0.000 0.798 105 G HN 0.529 nan 8.290 nan 0.000 0.509 106 Y N 0.541 120.508 120.300 -0.554 0.000 2.326 106 Y HA 0.286 5.060 4.550 0.373 0.000 0.333 106 Y C -1.154 174.177 175.900 -0.949 0.000 1.240 106 Y CA -1.103 56.368 58.100 -1.048 0.000 1.365 106 Y CB 1.600 39.179 38.460 -1.468 0.000 1.289 106 Y HN 0.229 nan 8.280 nan 0.000 0.548 107 P HA -0.160 nan 4.420 nan 0.000 0.222 107 P C 0.180 177.394 177.300 -0.143 0.000 1.147 107 P CA 1.515 64.410 63.100 -0.343 0.000 0.790 107 P CB -0.038 31.568 31.700 -0.156 0.000 0.780 108 W N -2.205 119.104 121.300 0.014 0.000 3.239 108 W HA 0.481 5.327 4.660 0.311 0.000 0.348 108 W C 0.111 176.631 176.519 0.002 0.000 1.183 108 W CA -0.483 56.863 57.345 0.003 0.000 1.819 108 W CB -0.859 28.587 29.460 -0.024 0.000 1.091 108 W HN -0.234 nan 8.180 nan 0.000 0.629 109 S N 1.320 116.979 115.700 -0.069 0.000 2.462 109 S HA 0.152 4.858 4.470 0.394 0.000 0.294 109 S C 0.888 175.462 174.600 -0.043 0.000 1.144 109 S CA -0.465 57.727 58.200 -0.013 0.000 1.088 109 S CB 0.939 64.103 63.200 -0.060 0.000 1.009 109 S HN 0.125 nan 8.310 nan 0.000 0.484 110 D N 2.688 123.080 120.400 -0.013 0.000 2.348 110 D HA -0.026 4.851 4.640 0.394 0.000 0.216 110 D C 0.415 176.675 176.300 -0.067 0.000 0.970 110 D CA 0.635 54.613 54.000 -0.036 0.000 0.889 110 D CB 0.137 40.928 40.800 -0.015 0.000 0.912 110 D HN 0.622 nan 8.370 nan 0.000 0.524 111 D N 0.472 120.828 120.400 -0.074 0.000 2.349 111 D HA 0.065 4.942 4.640 0.394 0.000 0.224 111 D C 0.761 176.956 176.300 -0.174 0.000 1.029 111 D CA 0.154 54.094 54.000 -0.101 0.000 0.879 111 D CB 0.426 41.179 40.800 -0.079 0.000 0.906 111 D HN 0.058 nan 8.370 nan 0.000 0.528 112 A N 0.207 122.905 122.820 -0.202 0.000 2.293 112 A HA 0.309 4.866 4.320 0.394 0.000 0.302 112 A C -0.339 177.106 177.584 -0.232 0.000 1.119 112 A CA -0.500 51.353 52.037 -0.306 0.000 0.823 112 A CB 0.098 18.910 19.000 -0.313 0.000 1.097 112 A HN 0.168 nan 8.150 nan 0.000 0.491 113 H N 1.014 119.989 119.070 -0.160 0.000 3.115 113 H HA -0.062 4.729 4.556 0.392 0.000 0.324 113 H C 1.080 176.287 175.328 -0.202 0.000 1.007 113 H CA 0.421 56.374 56.048 -0.158 0.000 1.385 113 H CB 0.227 29.959 29.762 -0.050 0.000 1.351 113 H HN 0.738 nan 8.280 nan 0.000 0.592 114 M N 3.052 122.527 119.600 -0.208 0.000 2.202 114 M HA -0.074 4.642 4.480 0.394 0.000 0.262 114 M C 2.205 178.442 176.300 -0.106 0.000 1.063 114 M CA 1.813 56.916 55.300 -0.329 0.000 1.097 114 M CB -0.317 31.774 32.600 -0.848 0.000 1.382 114 M HN 0.779 nan 8.290 nan 0.000 0.413 115 G N -0.951 107.864 108.800 0.025 0.000 2.848 115 G HA2 -0.060 4.137 3.960 0.394 0.000 0.208 115 G HA3 -0.060 4.137 3.960 0.394 0.000 0.208 115 G C -0.168 174.774 174.900 0.069 0.000 1.152 115 G CA -0.068 45.147 45.100 0.192 0.000 0.789 115 G HN 0.352 nan 8.290 nan 0.000 0.531 116 D N 0.912 121.345 120.400 0.054 0.000 2.338 116 D HA 0.339 5.215 4.640 0.394 0.000 0.255 116 D C 0.464 176.772 176.300 0.014 0.000 1.237 116 D CA 0.282 54.323 54.000 0.068 0.000 0.883 116 D CB 1.394 42.156 40.800 -0.063 0.000 1.087 116 D HN 0.098 nan 8.370 nan 0.000 0.485 117 L N 3.335 124.580 121.223 0.037 0.000 2.313 117 L HA 0.493 5.070 4.340 0.394 0.000 0.268 117 L C -2.153 174.812 176.870 0.158 0.000 1.010 117 L CA -2.298 52.512 54.840 -0.051 0.000 0.814 117 L CB 1.222 43.045 42.059 -0.393 0.000 1.304 117 L HN 0.045 nan 8.230 nan 0.000 0.441 118 P HA 0.060 nan 4.420 nan 0.000 0.270 118 P C -0.753 176.709 177.300 0.270 0.000 1.223 118 P CA -0.242 63.015 63.100 0.261 0.000 0.785 118 P CB 0.471 32.331 31.700 0.268 0.000 0.923 119 A N 1.992 124.909 122.820 0.160 0.000 2.366 119 A HA 0.322 4.879 4.320 0.394 0.000 0.249 119 A C -0.345 177.094 177.584 -0.242 0.000 1.084 119 A CA -0.157 51.848 52.037 -0.054 0.000 0.794 119 A CB -0.413 18.464 19.000 -0.206 0.000 1.034 119 A HN 0.585 nan 8.150 nan 0.000 0.491 120 L N 1.367 122.381 121.223 -0.350 0.000 2.257 120 L HA 0.568 5.144 4.340 0.394 0.000 0.290 120 L C -1.171 175.492 176.870 -0.345 0.000 1.044 120 L CA -0.044 54.521 54.840 -0.458 0.000 0.810 120 L CB 0.103 41.714 42.059 -0.746 0.000 1.193 120 L HN 0.508 nan 8.230 nan 0.000 0.425 121 F N 4.946 124.868 119.950 -0.047 0.000 2.424 121 F HA 0.410 5.043 4.527 0.178 0.000 0.356 121 F C 0.138 175.943 175.800 0.008 0.000 1.110 121 F CA -0.375 57.624 58.000 -0.001 0.000 1.161 121 F CB 1.162 40.170 39.000 0.014 0.000 1.115 121 F HN 0.106 nan 8.300 nan 0.000 0.507 122 V N 5.821 125.867 119.914 0.220 0.000 2.357 122 V HA 0.264 4.621 4.120 0.394 0.000 0.284 122 V C 0.249 176.434 176.094 0.152 0.000 1.018 122 V CA -0.949 61.446 62.300 0.159 0.000 0.841 122 V CB 1.025 32.937 31.823 0.149 0.000 0.991 122 V HN 0.585 nan 8.190 nan 0.000 0.437 123 M N 2.767 122.444 119.600 0.129 0.000 2.157 123 M HA 0.300 5.017 4.480 0.394 0.000 0.304 123 M C 1.663 178.024 176.300 0.102 0.000 1.171 123 M CA 0.129 55.500 55.300 0.117 0.000 1.157 123 M CB -0.509 32.161 32.600 0.117 0.000 1.403 123 M HN 0.558 nan 8.290 nan 0.000 0.473 124 H N 0.835 119.958 119.070 0.089 0.000 2.422 124 H HA -0.151 4.643 4.556 0.396 0.000 0.298 124 H C 0.859 176.179 175.328 -0.013 0.000 1.098 124 H CA 2.005 58.039 56.048 -0.023 0.000 1.315 124 H CB -0.064 29.639 29.762 -0.100 0.000 1.382 124 H HN 0.658 nan 8.280 nan 0.000 0.523 125 D N -0.703 119.774 120.400 0.127 0.000 2.363 125 D HA 0.017 4.893 4.640 0.394 0.000 0.226 125 D C 1.603 177.950 176.300 0.078 0.000 1.020 125 D CA 0.825 54.874 54.000 0.082 0.000 0.892 125 D CB -0.266 40.575 40.800 0.068 0.000 0.900 125 D HN 0.449 nan 8.370 nan 0.000 0.531 126 G N -0.032 108.819 108.800 0.086 0.000 2.175 126 G HA2 -0.264 3.932 3.960 0.394 0.000 0.244 126 G HA3 -0.264 3.932 3.960 0.394 0.000 0.244 126 G C 0.312 175.253 174.900 0.069 0.000 0.982 126 G CA 0.367 45.514 45.100 0.077 0.000 0.641 126 G HN 0.853 nan 8.290 nan 0.000 0.527 127 S N -0.298 115.450 115.700 0.081 0.000 2.586 127 S HA 0.825 5.532 4.470 0.394 0.000 0.274 127 S C 0.052 174.692 174.600 0.066 0.000 1.281 127 S CA 0.450 58.697 58.200 0.079 0.000 1.035 127 S CB 2.253 65.502 63.200 0.081 0.000 0.962 127 S HN 1.913 nan 8.310 nan 0.000 0.512 128 A N 2.045 124.892 122.820 0.046 0.000 2.332 128 A HA 0.693 5.249 4.320 0.394 0.000 0.300 128 A C 0.518 178.131 177.584 0.048 0.000 1.153 128 A CA -0.389 51.671 52.037 0.038 0.000 0.764 128 A CB 0.956 19.938 19.000 -0.029 0.000 1.174 128 A HN 1.318 nan 8.150 nan 0.000 0.467 129 T N -1.923 112.673 114.554 0.070 0.000 3.253 129 T HA 0.201 4.788 4.350 0.394 0.000 0.299 129 T C 0.150 174.904 174.700 0.089 0.000 0.927 129 T CA 0.208 62.352 62.100 0.073 0.000 0.926 129 T CB -0.112 68.794 68.868 0.063 0.000 1.183 129 T HN 0.403 nan 8.240 nan 0.000 0.557 130 T N 5.311 119.935 114.554 0.116 0.000 2.738 130 T HA 0.503 5.090 4.350 0.394 0.000 0.298 130 T C -2.683 172.126 174.700 0.181 0.000 0.962 130 T CA -1.030 61.158 62.100 0.147 0.000 0.972 130 T CB 1.139 70.133 68.868 0.210 0.000 0.928 130 T HN 0.181 nan 8.240 nan 0.000 0.474 131 P HA 0.388 nan 4.420 nan 0.000 0.274 131 P C -0.706 176.746 177.300 0.254 0.000 1.231 131 P CA -0.561 62.667 63.100 0.213 0.000 0.790 131 P CB 0.638 32.440 31.700 0.170 0.000 0.951 132 V N -0.463 119.645 119.914 0.324 0.000 3.007 132 V HA 0.664 5.021 4.120 0.394 0.000 0.311 132 V C -1.027 175.283 176.094 0.360 0.000 1.120 132 V CA -1.202 61.295 62.300 0.329 0.000 0.980 132 V CB 1.937 33.968 31.823 0.347 0.000 1.033 132 V HN 0.323 nan 8.190 nan 0.000 0.429 133 L N 3.029 124.435 121.223 0.305 0.000 2.309 133 L HA 0.919 5.496 4.340 0.394 0.000 0.282 133 L C 0.330 177.379 176.870 0.298 0.000 1.036 133 L CA -0.230 54.792 54.840 0.302 0.000 0.806 133 L CB 1.444 43.646 42.059 0.237 0.000 1.220 133 L HN 1.140 nan 8.230 nan 0.000 0.429 134 A N 6.907 129.925 122.820 0.330 0.000 2.540 134 A HA 0.580 5.136 4.320 0.394 0.000 0.340 134 A C -1.952 175.773 177.584 0.236 0.000 1.424 134 A CA -1.153 51.040 52.037 0.260 0.000 0.940 134 A CB -0.012 19.168 19.000 0.301 0.000 1.149 134 A HN 0.695 nan 8.150 nan 0.000 0.505 135 P HA -0.124 nan 4.420 nan 0.000 0.223 135 P C 0.976 178.373 177.300 0.162 0.000 1.151 135 P CA 0.886 64.109 63.100 0.204 0.000 0.787 135 P CB 0.262 32.094 31.700 0.220 0.000 0.788 136 R N -0.814 119.770 120.500 0.139 0.000 2.276 136 R HA 0.204 4.781 4.340 0.394 0.000 0.196 136 R C 0.835 177.198 176.300 0.105 0.000 0.961 136 R CA 0.113 56.271 56.100 0.097 0.000 1.024 136 R CB -0.158 30.175 30.300 0.054 0.000 0.940 136 R HN 0.254 nan 8.270 nan 0.000 0.480 137 L N 1.059 122.373 121.223 0.151 0.000 2.275 137 L HA 0.269 4.846 4.340 0.394 0.000 0.288 137 L C 0.798 177.753 176.870 0.142 0.000 1.046 137 L CA -0.238 54.708 54.840 0.177 0.000 0.805 137 L CB 1.605 43.822 42.059 0.263 0.000 1.193 137 L HN -0.050 nan 8.230 nan 0.000 0.426 138 K N 1.272 121.740 120.400 0.113 0.000 2.387 138 K HA 0.249 4.806 4.320 0.394 0.000 0.197 138 K C -0.076 176.557 176.600 0.056 0.000 1.127 138 K CA 0.029 56.360 56.287 0.074 0.000 0.950 138 K CB 0.701 33.233 32.500 0.054 0.000 1.017 138 K HN 0.339 nan 8.250 nan 0.000 0.519 139 K N 1.182 121.622 120.400 0.067 0.000 2.426 139 K HA 0.308 4.865 4.320 0.394 0.000 0.251 139 K C 0.860 177.485 176.600 0.041 0.000 0.941 139 K CA -0.369 55.944 56.287 0.043 0.000 0.808 139 K CB 2.233 34.759 32.500 0.044 0.000 1.265 139 K HN -0.090 nan 8.250 nan 0.000 0.432 140 L N 1.133 122.362 121.223 0.010 0.000 2.079 140 L HA -0.240 4.336 4.340 0.394 0.000 0.210 140 L C 2.180 179.053 176.870 0.005 0.000 1.081 140 L CA 1.825 56.660 54.840 -0.010 0.000 0.752 140 L CB -0.478 41.565 42.059 -0.028 0.000 0.896 140 L HN 0.795 nan 8.230 nan 0.000 0.433 141 A N 0.761 123.592 122.820 0.017 0.000 2.024 141 A HA -0.224 4.333 4.320 0.394 0.000 0.220 141 A C 2.170 179.781 177.584 0.045 0.000 1.164 141 A CA 1.751 53.800 52.037 0.020 0.000 0.643 141 A CB -0.517 18.497 19.000 0.025 0.000 0.806 141 A HN 0.679 nan 8.150 nan 0.000 0.451 142 E N 0.307 120.560 120.200 0.087 0.000 2.268 142 E HA -0.108 4.479 4.350 0.394 0.000 0.195 142 E C 1.452 178.110 176.600 0.096 0.000 0.995 142 E CA 1.543 58.041 56.400 0.165 0.000 0.836 142 E CB -0.568 29.288 29.700 0.260 0.000 0.763 142 E HN 0.630 nan 8.360 nan 0.000 0.491 143 V N -1.248 118.675 119.914 0.016 0.000 3.650 143 V HA 0.166 4.523 4.120 0.394 0.000 0.271 143 V C 0.679 176.737 176.094 -0.059 0.000 1.281 143 V CA -0.308 61.934 62.300 -0.097 0.000 1.120 143 V CB -0.499 31.317 31.823 -0.011 0.000 0.856 143 V HN -0.055 nan 8.190 nan 0.000 0.443 144 K N 1.690 122.050 120.400 -0.067 0.000 2.382 144 K HA 0.497 5.054 4.320 0.394 0.000 0.275 144 K C 1.126 177.556 176.600 -0.284 0.000 1.009 144 K CA 0.688 56.901 56.287 -0.123 0.000 0.970 144 K CB 0.627 33.077 32.500 -0.083 0.000 0.934 144 K HN 0.571 nan 8.250 nan 0.000 0.479 145 G N 1.740 110.346 108.800 -0.323 0.000 2.131 145 G HA2 -0.182 4.015 3.960 0.394 0.000 0.223 145 G HA3 -0.182 4.015 3.960 0.394 0.000 0.223 145 G C -0.191 174.236 174.900 -0.788 0.000 0.990 145 G CA -0.292 44.513 45.100 -0.493 0.000 0.671 145 G HN 0.701 nan 8.290 nan 0.000 0.521 146 H N -0.445 118.492 119.070 -0.221 0.000 3.043 146 H HA 0.809 5.602 4.556 0.396 0.000 0.302 146 H C 0.165 175.408 175.328 -0.141 0.000 1.506 146 H CA 0.116 56.015 56.048 -0.249 0.000 1.282 146 H CB 1.527 30.977 29.762 -0.521 0.000 1.914 146 H HN 0.582 nan 8.280 nan 0.000 0.625 147 S N 0.579 116.310 115.700 0.052 0.000 2.568 147 S HA 0.514 5.220 4.470 0.394 0.000 0.293 147 S C -1.065 173.550 174.600 0.025 0.000 1.089 147 S CA -0.861 57.351 58.200 0.019 0.000 0.945 147 S CB 2.224 65.428 63.200 0.006 0.000 1.077 147 S HN 0.331 nan 8.310 nan 0.000 0.485 148 L N 2.182 123.406 121.223 0.002 0.000 2.298 148 L HA 0.768 5.345 4.340 0.394 0.000 0.284 148 L C -0.911 175.943 176.870 -0.026 0.000 1.013 148 L CA -0.655 54.178 54.840 -0.011 0.000 0.824 148 L CB 1.358 43.443 42.059 0.045 0.000 1.221 148 L HN 0.931 nan 8.230 nan 0.000 0.418 149 M N 5.789 125.359 119.600 -0.050 0.000 2.383 149 M HA 0.606 5.323 4.480 0.394 0.000 0.325 149 M C -1.354 174.922 176.300 -0.039 0.000 1.092 149 M CA -0.191 55.013 55.300 -0.160 0.000 0.961 149 M CB 1.518 33.859 32.600 -0.431 0.000 1.672 149 M HN 0.450 nan 8.290 nan 0.000 0.438 150 I N 4.564 125.057 120.570 -0.128 0.000 2.389 150 I HA 0.355 4.762 4.170 0.394 0.000 0.288 150 I C -0.328 175.654 176.117 -0.224 0.000 0.999 150 I CA -0.728 60.517 61.300 -0.091 0.000 1.129 150 I CB 1.289 39.203 38.000 -0.144 0.000 1.288 150 I HN 0.572 nan 8.210 nan 0.000 0.444 151 H N 3.716 122.754 119.070 -0.053 0.000 2.488 151 H HA 0.334 5.125 4.556 0.391 0.000 0.347 151 H C 0.741 176.115 175.328 0.077 0.000 1.174 151 H CA -0.325 55.727 56.048 0.007 0.000 1.307 151 H CB 1.995 31.790 29.762 0.054 0.000 1.517 151 H HN 0.754 nan 8.280 nan 0.000 0.554 152 A N 2.583 125.514 122.820 0.185 0.000 1.930 152 A HA 0.013 4.570 4.320 0.394 0.000 0.217 152 A C 1.493 179.203 177.584 0.211 0.000 1.175 152 A CA 1.281 53.432 52.037 0.192 0.000 0.627 152 A CB -0.593 18.460 19.000 0.089 0.000 0.815 152 A HN 0.697 nan 8.150 nan 0.000 0.443 153 G N -1.825 107.056 108.800 0.136 0.000 2.543 153 G HA2 0.476 4.673 3.960 0.394 0.000 0.290 153 G HA3 0.476 4.673 3.960 0.394 0.000 0.290 153 G C 0.530 175.409 174.900 -0.035 0.000 1.310 153 G CA -0.062 45.047 45.100 0.015 0.000 1.025 153 G HN 0.583 nan 8.290 nan 0.000 0.502 154 G N -1.744 106.997 108.800 -0.098 0.000 2.582 154 G HA2 0.452 4.648 3.960 0.394 0.000 0.232 154 G HA3 0.452 4.648 3.960 0.394 0.000 0.232 154 G C -1.149 173.683 174.900 -0.113 0.000 1.458 154 G CA -0.055 44.967 45.100 -0.130 0.000 1.062 154 G HN 0.555 nan 8.290 nan 0.000 0.566 155 D N -0.790 119.525 120.400 -0.140 0.000 2.354 155 D HA 0.081 4.957 4.640 0.394 0.000 0.230 155 D C 0.214 176.356 176.300 -0.263 0.000 1.361 155 D CA -0.625 53.244 54.000 -0.218 0.000 0.992 155 D CB 0.523 41.155 40.800 -0.280 0.000 1.409 155 D HN 0.264 nan 8.370 nan 0.000 0.573 156 N N 2.703 121.307 118.700 -0.161 0.000 2.383 156 N HA -0.071 4.905 4.740 0.394 0.000 0.192 156 N C -0.052 175.383 175.510 -0.125 0.000 1.141 156 N CA 0.131 53.147 53.050 -0.058 0.000 0.851 156 N CB -0.394 38.093 38.487 0.001 0.000 0.976 156 N HN 0.487 nan 8.380 nan 0.000 0.465 157 H N -1.392 117.568 119.070 -0.183 0.000 2.791 157 H HA -0.158 4.625 4.556 0.378 0.000 0.302 157 H C -0.647 174.364 175.328 -0.529 0.000 1.198 157 H CA 1.118 56.834 56.048 -0.553 0.000 1.145 157 H CB -1.857 27.187 29.762 -1.197 0.000 1.385 157 H HN 0.500 nan 8.280 nan 0.000 0.409 158 S N -0.982 114.654 115.700 -0.106 0.000 2.638 158 S HA 0.291 4.997 4.470 0.394 0.000 0.274 158 S C 0.350 174.935 174.600 -0.025 0.000 1.157 158 S CA -0.692 57.468 58.200 -0.067 0.000 0.826 158 S CB 1.837 65.023 63.200 -0.023 0.000 1.139 158 S HN 0.161 nan 8.310 nan 0.000 0.474 159 D N 0.849 121.201 120.400 -0.080 0.000 2.339 159 D HA 0.179 5.055 4.640 0.394 0.000 0.217 159 D C -0.286 175.696 176.300 -0.530 0.000 1.050 159 D CA 0.548 54.389 54.000 -0.264 0.000 0.856 159 D CB 0.034 40.660 40.800 -0.290 0.000 0.922 159 D HN 0.464 nan 8.370 nan 0.000 0.518 160 H N -0.248 118.793 119.070 -0.048 0.000 2.637 160 H HA 0.191 4.983 4.556 0.393 0.000 0.363 160 H C -1.666 173.644 175.328 -0.030 0.000 1.131 160 H CA -1.426 54.600 56.048 -0.037 0.000 1.183 160 H CB 2.592 32.338 29.762 -0.027 0.000 1.637 160 H HN -0.185 nan 8.280 nan 0.000 0.531 161 P HA 0.095 nan 4.420 nan 0.000 0.241 161 P C 0.016 177.304 177.300 -0.020 0.000 1.191 161 P CA 0.322 63.464 63.100 0.069 0.000 0.771 161 P CB 0.714 32.441 31.700 0.045 0.000 0.929 162 A N 0.718 123.494 122.820 -0.074 0.000 2.365 162 A HA 0.685 5.242 4.320 0.394 0.000 0.318 162 A C -2.847 174.625 177.584 -0.187 0.000 1.091 162 A CA -2.234 49.734 52.037 -0.115 0.000 0.763 162 A CB 0.748 19.695 19.000 -0.088 0.000 1.248 162 A HN -0.154 nan 8.150 nan 0.000 0.442 163 P HA 0.247 nan 4.420 nan 0.000 0.267 163 P C 0.049 177.172 177.300 -0.294 0.000 1.200 163 P CA 0.342 63.290 63.100 -0.253 0.000 0.772 163 P CB 0.163 31.737 31.700 -0.210 0.000 0.855 164 L N 0.927 121.919 121.223 -0.385 0.000 3.634 164 L HA -0.293 4.284 4.340 0.394 0.000 0.423 164 L C 1.235 177.673 176.870 -0.720 0.000 1.253 164 L CA 0.672 55.078 54.840 -0.723 0.000 0.885 164 L CB -2.627 39.019 42.059 -0.690 0.000 1.789 164 L HN 0.875 nan 8.230 nan 0.000 0.904 165 G N -1.525 107.050 108.800 -0.375 0.000 2.189 165 G HA2 -0.022 4.175 3.960 0.394 0.000 0.267 165 G HA3 -0.022 4.175 3.960 0.394 0.000 0.267 165 G C 1.143 175.941 174.900 -0.170 0.000 0.975 165 G CA 0.638 45.620 45.100 -0.197 0.000 0.644 165 G HN 1.982 nan 8.290 nan 0.000 0.537 166 G N -1.340 107.350 108.800 -0.183 0.000 2.136 166 G HA2 0.105 4.302 3.960 0.394 0.000 0.242 166 G HA3 0.105 4.302 3.960 0.394 0.000 0.242 166 G C 1.923 176.756 174.900 -0.112 0.000 0.989 166 G CA 1.073 46.098 45.100 -0.125 0.000 0.682 166 G HN 1.919 nan 8.290 nan 0.000 0.522 167 G N 0.047 108.742 108.800 -0.175 0.000 2.442 167 G HA2 0.365 4.562 3.960 0.394 0.000 0.219 167 G HA3 0.365 4.562 3.960 0.394 0.000 0.219 167 G C 2.020 176.929 174.900 0.015 0.000 1.141 167 G CA 1.820 46.816 45.100 -0.173 0.000 0.763 167 G HN 2.207 nan 8.290 nan 0.000 0.554 168 G N 0.305 109.107 108.800 0.004 0.000 2.566 168 G HA2 -0.205 3.991 3.960 0.394 0.000 0.280 168 G HA3 -0.205 3.991 3.960 0.394 0.000 0.280 168 G C -2.028 173.007 174.900 0.225 0.000 1.225 168 G CA 0.076 45.225 45.100 0.083 0.000 0.966 168 G HN 0.585 nan 8.290 nan 0.000 0.560 169 P HA 0.330 nan 4.420 nan 0.000 0.268 169 P C -0.055 177.292 177.300 0.077 0.000 1.208 169 P CA 0.180 63.342 63.100 0.103 0.000 0.777 169 P CB 0.271 31.997 31.700 0.044 0.000 0.875 170 R N 1.929 122.393 120.500 -0.059 0.000 2.202 170 R HA 0.335 4.912 4.340 0.394 0.000 0.334 170 R C 1.072 177.263 176.300 -0.181 0.000 1.036 170 R CA -0.233 55.712 56.100 -0.259 0.000 0.878 170 R CB 0.532 30.672 30.300 -0.267 0.000 1.067 170 R HN 0.578 nan 8.270 nan 0.000 0.457 171 M N 1.646 121.125 119.600 -0.201 0.000 2.552 171 M HA 0.249 4.965 4.480 0.394 0.000 0.264 171 M C -0.204 175.998 176.300 -0.164 0.000 1.159 171 M CA 0.978 56.185 55.300 -0.155 0.000 1.176 171 M CB 0.785 33.283 32.600 -0.170 0.000 1.327 171 M HN 0.642 nan 8.290 nan 0.000 0.481 172 A N -0.903 121.803 122.820 -0.190 0.000 2.606 172 A HA 0.655 5.211 4.320 0.394 0.000 0.293 172 A C -1.640 175.856 177.584 -0.146 0.000 1.082 172 A CA -0.706 51.238 52.037 -0.155 0.000 0.685 172 A CB 1.454 20.358 19.000 -0.160 0.000 1.284 172 A HN 0.433 nan 8.150 nan 0.000 0.408 173 c N -0.131 118.405 118.600 -0.107 0.000 3.284 173 c HA 0.889 5.695 4.570 0.394 0.000 0.338 173 c C -0.149 173.910 174.090 -0.052 0.000 1.237 173 c CA 0.615 56.889 56.329 -0.092 0.000 1.276 173 c CB 1.069 43.502 42.510 -0.129 0.000 1.601 173 c HN 2.138 nan 8.230 nan 0.000 0.494 174 G N 2.312 111.095 108.800 -0.028 0.000 2.696 174 G HA2 0.616 4.812 3.960 0.394 0.000 0.295 174 G HA3 0.616 4.812 3.960 0.394 0.000 0.295 174 G C -1.580 173.313 174.900 -0.013 0.000 1.398 174 G CA -0.353 44.739 45.100 -0.014 0.000 0.920 174 G HN 0.979 nan 8.290 nan 0.000 0.492 175 V N 1.900 121.803 119.914 -0.019 0.000 2.498 175 V HA 0.284 4.641 4.120 0.394 0.000 0.279 175 V C 0.369 176.449 176.094 -0.023 0.000 1.048 175 V CA -0.303 61.982 62.300 -0.026 0.000 0.967 175 V CB 1.151 32.952 31.823 -0.036 0.000 0.988 175 V HN 0.531 nan 8.190 nan 0.000 0.473 176 I N 6.243 126.796 120.570 -0.029 0.000 2.322 176 I HA 0.375 4.781 4.170 0.394 0.000 0.292 176 I C 0.351 176.431 176.117 -0.061 0.000 1.060 176 I CA 0.030 61.311 61.300 -0.031 0.000 1.309 176 I CB 0.141 38.129 38.000 -0.021 0.000 1.415 176 I HN 0.631 nan 8.210 nan 0.000 0.492 177 K N 0.000 120.371 120.400 -0.048 0.000 2.780 177 K HA 0.000 4.557 4.320 0.394 0.000 0.191 177 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 177 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 177 K HN 0.000 nan 8.250 nan 0.000 0.543