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 3lgo_1_A DATA FIRST_RESID 4 DATA SEQUENCE LHSKNVKGFL ENTLKPYDLH SVDFKTSSLQ SSMIITATNG GILSYATSNX DATA SEQUENCE XXXXXXXXXX XSVNNLKMMS LLIKDKWSED ENDTXXXHSN SCYPVEIDSF DATA SEQUENCE KTKIYTYEME DLHTCVAQIP NSDLLLLFIA EGSFPYGLLV IKIERAMREL DATA SEQUENCE TDLFG 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.956 176.870 0.143 0.000 1.165 4 L CA 0.000 54.879 54.840 0.065 0.000 0.813 4 L CB 0.000 42.092 42.059 0.055 0.000 0.961 5 H N 1.254 120.332 119.070 0.013 0.000 3.631 5 H HA -0.179 4.378 4.556 0.003 0.000 0.202 5 H C 0.986 176.327 175.328 0.022 0.000 1.029 5 H CA 1.815 57.877 56.048 0.022 0.000 1.208 5 H CB -0.792 28.982 29.762 0.019 0.000 1.124 5 H HN 2.493 nan 8.280 nan 0.000 0.329 6 S N 1.063 116.771 115.700 0.013 0.000 2.558 6 S HA -0.068 4.404 4.470 0.003 0.000 0.297 6 S C 1.546 176.101 174.600 -0.075 0.000 1.283 6 S CA 0.723 58.921 58.200 -0.004 0.000 1.044 6 S CB 0.801 63.997 63.200 -0.007 0.000 0.789 6 S HN 0.555 nan 8.310 nan 0.000 0.500 7 K N 2.354 122.734 120.400 -0.034 0.000 2.127 7 K HA -0.264 4.058 4.320 0.003 0.000 0.212 7 K C 1.997 178.572 176.600 -0.041 0.000 1.050 7 K CA 2.165 58.428 56.287 -0.039 0.000 0.929 7 K CB -0.518 31.979 32.500 -0.005 0.000 0.715 7 K HN 0.605 nan 8.250 nan 0.000 0.457 8 N N 0.626 119.312 118.700 -0.023 0.000 2.058 8 N HA -0.131 4.611 4.740 0.003 0.000 0.191 8 N C 1.913 177.439 175.510 0.025 0.000 1.037 8 N CA 1.507 54.557 53.050 0.000 0.000 0.848 8 N CB -0.397 38.077 38.487 -0.023 0.000 1.021 8 N HN -0.003 nan 8.380 nan 0.000 0.422 9 V N 1.423 121.321 119.914 -0.026 0.000 2.720 9 V HA -0.188 3.934 4.120 0.003 0.000 0.256 9 V C 2.307 178.428 176.094 0.045 0.000 1.082 9 V CA 1.399 63.703 62.300 0.006 0.000 1.101 9 V CB -0.378 31.424 31.823 -0.034 0.000 0.693 9 V HN 0.230 nan 8.190 nan 0.000 0.479 10 K N 1.230 121.584 120.400 -0.078 0.000 2.056 10 K HA 0.104 4.426 4.320 0.003 0.000 0.205 10 K C 2.088 178.684 176.600 -0.008 0.000 1.035 10 K CA 1.346 57.568 56.287 -0.108 0.000 0.955 10 K CB -1.012 31.325 32.500 -0.272 0.000 0.769 10 K HN 0.291 nan 8.250 nan 0.000 0.447 11 G N -0.086 108.715 108.800 0.001 0.000 2.564 11 G HA2 -0.211 3.751 3.960 0.003 0.000 0.216 11 G HA3 -0.211 3.751 3.960 0.003 0.000 0.216 11 G C 1.231 176.171 174.900 0.067 0.000 1.124 11 G CA 0.662 45.776 45.100 0.023 0.000 0.764 11 G HN 0.345 nan 8.290 nan 0.000 0.550 12 F N 0.853 120.777 119.950 -0.043 0.000 2.123 12 F HA 0.210 4.738 4.527 0.003 0.000 0.289 12 F C 2.353 178.140 175.800 -0.022 0.000 1.099 12 F CA 0.635 58.617 58.000 -0.029 0.000 1.234 12 F CB -0.330 38.652 39.000 -0.030 0.000 1.034 12 F HN 0.009 nan 8.300 nan 0.000 0.479 13 L N 0.182 121.332 121.223 -0.121 0.000 2.187 13 L HA -0.208 4.134 4.340 0.003 0.000 0.213 13 L C 2.185 178.939 176.870 -0.193 0.000 1.100 13 L CA 1.666 56.379 54.840 -0.212 0.000 0.765 13 L CB -0.837 41.216 42.059 -0.010 0.000 0.904 13 L HN 0.297 nan 8.230 nan 0.000 0.437 14 E N 0.164 120.290 120.200 -0.124 0.000 2.076 14 E HA -0.194 4.158 4.350 0.003 0.000 0.190 14 E C 1.821 178.353 176.600 -0.113 0.000 0.979 14 E CA 1.020 57.366 56.400 -0.089 0.000 0.807 14 E CB -0.037 29.636 29.700 -0.046 0.000 0.761 14 E HN 0.397 nan 8.360 nan 0.000 0.454 15 N N -0.167 118.448 118.700 -0.141 0.000 2.520 15 N HA -0.096 4.646 4.740 0.003 0.000 0.185 15 N C 1.126 176.519 175.510 -0.195 0.000 1.068 15 N CA 1.286 54.257 53.050 -0.133 0.000 0.911 15 N CB 0.097 38.524 38.487 -0.099 0.000 0.961 15 N HN -0.059 nan 8.380 nan 0.000 0.446 16 T N -0.121 114.259 114.554 -0.290 0.000 3.067 16 T HA 0.142 4.494 4.350 0.003 0.000 0.257 16 T C 1.567 176.176 174.700 -0.153 0.000 1.105 16 T CA 0.163 62.089 62.100 -0.290 0.000 1.104 16 T CB 0.032 68.632 68.868 -0.446 0.000 0.925 16 T HN 0.191 nan 8.240 nan 0.000 0.498 17 L N 0.394 121.548 121.223 -0.116 0.000 2.275 17 L HA 0.062 4.404 4.340 0.003 0.000 0.215 17 L C 1.091 177.934 176.870 -0.044 0.000 1.119 17 L CA 0.637 55.438 54.840 -0.065 0.000 0.790 17 L CB -0.449 41.580 42.059 -0.050 0.000 0.919 17 L HN 0.145 nan 8.230 nan 0.000 0.443 18 K N 0.932 121.299 120.400 -0.054 0.000 2.591 18 K HA -0.014 4.308 4.320 0.003 0.000 0.280 18 K C -1.883 174.708 176.600 -0.015 0.000 0.964 18 K CA -0.989 55.276 56.287 -0.036 0.000 1.014 18 K CB -0.352 32.118 32.500 -0.050 0.000 0.877 18 K HN -0.066 nan 8.250 nan 0.000 0.502 19 P HA -0.030 nan 4.420 nan 0.000 0.274 19 P C -1.173 176.155 177.300 0.047 0.000 1.260 19 P CA -0.133 62.987 63.100 0.034 0.000 0.793 19 P CB 0.280 31.999 31.700 0.031 0.000 1.048 20 Y N 0.373 120.658 120.300 -0.025 0.000 2.342 20 Y HA 0.234 4.785 4.550 0.002 0.000 0.338 20 Y C -0.499 175.366 175.900 -0.058 0.000 0.965 20 Y CA -0.692 57.390 58.100 -0.031 0.000 1.159 20 Y CB 0.622 39.067 38.460 -0.024 0.000 1.157 20 Y HN 0.230 nan 8.280 nan 0.000 0.486 21 D N 7.170 127.496 120.400 -0.124 0.000 2.280 21 D HA 0.264 4.906 4.640 0.003 0.000 0.243 21 D C -0.661 175.461 176.300 -0.298 0.000 1.129 21 D CA 0.115 54.020 54.000 -0.158 0.000 0.848 21 D CB 1.627 42.305 40.800 -0.204 0.000 1.107 21 D HN 0.587 nan 8.370 nan 0.000 0.471 22 L N 3.754 124.887 121.223 -0.150 0.000 2.275 22 L HA 0.249 4.591 4.340 0.003 0.000 0.288 22 L C 0.199 176.881 176.870 -0.313 0.000 1.046 22 L CA -0.695 54.061 54.840 -0.140 0.000 0.805 22 L CB 0.841 42.933 42.059 0.055 0.000 1.193 22 L HN 0.263 nan 8.230 nan 0.000 0.426 23 H N 2.445 121.546 119.070 0.052 0.000 2.476 23 H HA 0.205 4.763 4.556 0.003 0.000 0.328 23 H C 0.295 175.617 175.328 -0.010 0.000 1.073 23 H CA -0.755 55.303 56.048 0.017 0.000 1.229 23 H CB 1.709 31.475 29.762 0.006 0.000 1.432 23 H HN 0.636 nan 8.280 nan 0.000 0.477 24 S N 1.128 116.880 115.700 0.087 0.000 3.524 24 S HA -0.136 4.336 4.470 0.003 0.000 0.377 24 S C 0.442 175.016 174.600 -0.042 0.000 0.949 24 S CA 0.164 58.378 58.200 0.024 0.000 1.264 24 S CB -1.420 61.798 63.200 0.030 0.000 0.918 24 S HN 0.389 nan 8.310 nan 0.000 0.517 25 V N 1.142 120.995 119.914 -0.102 0.000 2.644 25 V HA 0.382 4.504 4.120 0.003 0.000 0.295 25 V C 0.458 176.375 176.094 -0.294 0.000 1.053 25 V CA -0.628 61.510 62.300 -0.270 0.000 0.987 25 V CB 1.743 33.284 31.823 -0.469 0.000 1.006 25 V HN 0.355 nan 8.190 nan 0.000 0.472 26 D N 2.496 122.684 120.400 -0.352 0.000 2.280 26 D HA 0.549 5.191 4.640 0.003 0.000 0.236 26 D C -0.957 175.143 176.300 -0.333 0.000 1.082 26 D CA 0.290 54.153 54.000 -0.229 0.000 0.834 26 D CB 0.994 41.714 40.800 -0.132 0.000 1.100 26 D HN 0.329 nan 8.370 nan 0.000 0.486 27 F N 1.855 121.784 119.950 -0.034 0.000 2.556 27 F HA 0.395 4.923 4.527 0.003 0.000 0.314 27 F C 0.096 175.857 175.800 -0.065 0.000 1.106 27 F CA -1.138 56.832 58.000 -0.051 0.000 0.911 27 F CB 1.804 40.770 39.000 -0.058 0.000 1.190 27 F HN -0.172 nan 8.300 nan 0.000 0.448 28 K N 1.522 122.026 120.400 0.173 0.000 2.207 28 K HA 0.464 4.786 4.320 0.003 0.000 0.255 28 K C -0.042 176.519 176.600 -0.065 0.000 0.941 28 K CA -0.759 55.544 56.287 0.028 0.000 0.825 28 K CB 1.558 34.067 32.500 0.016 0.000 1.119 28 K HN 0.607 nan 8.250 nan 0.000 0.430 29 T N -1.735 112.710 114.554 -0.182 0.000 2.770 29 T HA 0.388 4.740 4.350 0.003 0.000 0.281 29 T C 0.550 175.104 174.700 -0.244 0.000 0.981 29 T CA -0.790 61.097 62.100 -0.354 0.000 0.955 29 T CB 0.623 69.028 68.868 -0.773 0.000 1.060 29 T HN 0.502 nan 8.240 nan 0.000 0.531 30 S N 0.495 116.057 115.700 -0.228 0.000 2.641 30 S HA 0.497 4.969 4.470 0.003 0.000 0.261 30 S C 0.420 175.045 174.600 0.042 0.000 1.257 30 S CA -0.579 57.586 58.200 -0.058 0.000 0.983 30 S CB 0.191 63.386 63.200 -0.008 0.000 0.990 30 S HN 1.210 nan 8.310 nan 0.000 0.572 31 S N -0.123 115.623 115.700 0.076 0.000 2.654 31 S HA 0.556 5.028 4.470 0.003 0.000 0.283 31 S C 0.193 174.867 174.600 0.125 0.000 1.180 31 S CA -1.064 57.203 58.200 0.111 0.000 1.021 31 S CB -0.057 63.164 63.200 0.036 0.000 1.018 31 S HN 0.626 nan 8.310 nan 0.000 0.532 32 L N 1.447 122.700 121.223 0.050 0.000 2.472 32 L HA 0.064 4.406 4.340 0.003 0.000 0.273 32 L C 1.839 178.683 176.870 -0.042 0.000 1.254 32 L CA -0.057 54.740 54.840 -0.072 0.000 0.823 32 L CB -0.076 41.836 42.059 -0.245 0.000 1.096 32 L HN 0.847 nan 8.230 nan 0.000 0.521 33 Q N -0.400 119.368 119.800 -0.053 0.000 2.388 33 Q HA 0.149 4.491 4.340 0.003 0.000 0.204 33 Q C -0.204 175.784 176.000 -0.020 0.000 0.946 33 Q CA 0.442 56.228 55.803 -0.029 0.000 0.880 33 Q CB 0.707 29.426 28.738 -0.031 0.000 0.997 33 Q HN 0.673 nan 8.270 nan 0.000 0.552 34 S N 0.003 115.691 115.700 -0.020 0.000 2.526 34 S HA 0.451 4.923 4.470 0.003 0.000 0.293 34 S C -1.013 173.616 174.600 0.047 0.000 1.092 34 S CA -0.623 57.589 58.200 0.019 0.000 0.980 34 S CB 2.133 65.343 63.200 0.016 0.000 1.048 34 S HN 0.017 nan 8.310 nan 0.000 0.483 35 S N 2.891 118.644 115.700 0.088 0.000 2.745 35 S HA 0.606 5.078 4.470 0.003 0.000 0.283 35 S C -0.869 173.840 174.600 0.182 0.000 1.170 35 S CA -0.525 57.774 58.200 0.165 0.000 1.119 35 S CB -0.110 63.115 63.200 0.041 0.000 1.035 35 S HN 0.650 nan 8.310 nan 0.000 0.483 36 M N 4.138 123.844 119.600 0.176 0.000 2.662 36 M HA 0.602 5.084 4.480 0.003 0.000 0.310 36 M C -1.060 175.271 176.300 0.050 0.000 1.204 36 M CA -0.705 54.668 55.300 0.122 0.000 0.891 36 M CB 2.191 34.844 32.600 0.088 0.000 1.732 36 M HN 0.422 nan 8.290 nan 0.000 0.467 37 I N 3.652 124.240 120.570 0.030 0.000 2.418 37 I HA 0.496 4.668 4.170 0.003 0.000 0.287 37 I C -0.879 175.214 176.117 -0.041 0.000 1.008 37 I CA -0.692 60.587 61.300 -0.036 0.000 1.104 37 I CB 1.508 39.477 38.000 -0.052 0.000 1.264 37 I HN 0.624 nan 8.210 nan 0.000 0.438 38 I N 2.713 123.231 120.570 -0.087 0.000 2.608 38 I HA 0.530 4.702 4.170 0.003 0.000 0.295 38 I C 0.258 176.305 176.117 -0.117 0.000 1.049 38 I CA -0.611 60.639 61.300 -0.082 0.000 1.063 38 I CB 2.284 40.234 38.000 -0.083 0.000 1.248 38 I HN 0.542 nan 8.210 nan 0.000 0.424 39 T N 2.583 117.087 114.554 -0.083 0.000 2.871 39 T HA 0.257 4.609 4.350 0.003 0.000 0.296 39 T C 1.283 175.918 174.700 -0.108 0.000 0.998 39 T CA 0.023 62.074 62.100 -0.082 0.000 1.162 39 T CB 1.294 70.136 68.868 -0.044 0.000 0.947 39 T HN 0.917 nan 8.240 nan 0.000 0.536 40 A N 3.942 126.679 122.820 -0.139 0.000 1.986 40 A HA -0.098 4.224 4.320 0.003 0.000 0.220 40 A C 2.474 180.054 177.584 -0.007 0.000 1.171 40 A CA 2.159 54.092 52.037 -0.174 0.000 0.640 40 A CB -1.636 17.291 19.000 -0.122 0.000 0.811 40 A HN 0.946 nan 8.150 nan 0.000 0.451 41 T N 0.540 115.099 114.554 0.007 0.000 2.570 41 T HA -0.180 4.172 4.350 0.003 0.000 0.266 41 T C 1.382 176.098 174.700 0.027 0.000 1.071 41 T CA 1.894 64.012 62.100 0.029 0.000 1.172 41 T CB -0.283 68.591 68.868 0.010 0.000 0.864 41 T HN 0.576 nan 8.240 nan 0.000 0.421 42 N N -0.712 117.992 118.700 0.006 0.000 2.113 42 N HA 0.266 5.008 4.740 0.003 0.000 0.223 42 N C 0.890 176.397 175.510 -0.005 0.000 1.310 42 N CA 0.725 53.779 53.050 0.006 0.000 0.896 42 N CB 1.263 39.752 38.487 0.004 0.000 1.097 42 N HN 0.547 nan 8.380 nan 0.000 0.507 43 G N 0.567 109.353 108.800 -0.023 0.000 2.165 43 G HA2 -0.168 3.794 3.960 0.003 0.000 0.226 43 G HA3 -0.168 3.794 3.960 0.003 0.000 0.226 43 G C 0.375 175.258 174.900 -0.027 0.000 1.035 43 G CA -0.218 44.860 45.100 -0.037 0.000 0.744 43 G HN 0.460 nan 8.290 nan 0.000 0.501 44 G N 0.409 109.195 108.800 -0.023 0.000 2.469 44 G HA2 0.451 4.413 3.960 0.003 0.000 0.293 44 G HA3 0.451 4.413 3.960 0.003 0.000 0.293 44 G C 0.723 175.620 174.900 -0.006 0.000 0.982 44 G CA -0.469 44.624 45.100 -0.011 0.000 1.401 44 G HN 0.812 nan 8.290 nan 0.000 0.453 45 I N 2.917 123.491 120.570 0.008 0.000 2.907 45 I HA -0.150 4.022 4.170 0.003 0.000 0.285 45 I C 1.594 177.748 176.117 0.062 0.000 1.189 45 I CA -0.363 60.961 61.300 0.040 0.000 1.376 45 I CB 0.477 38.513 38.000 0.060 0.000 1.420 45 I HN 0.423 nan 8.210 nan 0.000 0.544 46 L N 5.588 126.832 121.223 0.033 0.000 2.049 46 L HA 0.075 4.417 4.340 0.003 0.000 0.203 46 L C 0.993 177.877 176.870 0.024 0.000 1.074 46 L CA 1.606 56.455 54.840 0.014 0.000 0.749 46 L CB 0.056 42.099 42.059 -0.026 0.000 0.907 46 L HN 0.618 nan 8.230 nan 0.000 0.439 47 S N -2.709 113.012 115.700 0.034 0.000 2.651 47 S HA 0.659 5.131 4.470 0.003 0.000 0.279 47 S C -1.657 173.000 174.600 0.094 0.000 1.148 47 S CA -0.211 57.976 58.200 -0.022 0.000 0.837 47 S CB 1.303 64.465 63.200 -0.063 0.000 1.138 47 S HN 0.295 nan 8.310 nan 0.000 0.478 48 Y N -1.161 119.138 120.300 -0.001 0.000 2.741 48 Y HA 0.799 5.351 4.550 0.003 0.000 0.339 48 Y C -1.274 174.628 175.900 0.004 0.000 1.226 48 Y CA -0.885 57.218 58.100 0.004 0.000 1.072 48 Y CB 0.549 39.008 38.460 -0.000 0.000 1.331 48 Y HN 0.932 nan 8.280 nan 0.000 0.453 49 A N 0.994 123.984 122.820 0.283 0.000 2.574 49 A HA 0.885 5.207 4.320 0.003 0.000 0.297 49 A C -0.617 177.068 177.584 0.168 0.000 1.062 49 A CA -0.117 52.020 52.037 0.166 0.000 0.686 49 A CB 1.363 20.391 19.000 0.047 0.000 1.285 49 A HN 1.560 nan 8.150 nan 0.000 0.403 50 T N -1.976 112.654 114.554 0.126 0.000 2.604 50 T HA 0.745 5.097 4.350 0.003 0.000 0.267 50 T C 0.362 175.083 174.700 0.035 0.000 0.923 50 T CA 0.224 62.366 62.100 0.071 0.000 1.077 50 T CB 1.319 70.229 68.868 0.071 0.000 1.392 50 T HN 0.773 nan 8.240 nan 0.000 0.531 51 S N -0.708 115.005 115.700 0.020 0.000 2.787 51 S HA 0.450 4.922 4.470 0.003 0.000 0.255 51 S C 0.587 175.193 174.600 0.009 0.000 1.051 51 S CA 0.047 58.253 58.200 0.010 0.000 1.124 51 S CB -0.508 62.693 63.200 0.002 0.000 1.104 51 S HN 1.137 nan 8.310 nan 0.000 0.623 66 V N 2.568 122.430 119.914 -0.087 0.000 2.867 66 V HA -0.134 3.988 4.120 0.003 0.000 0.260 66 V C 2.297 178.314 176.094 -0.129 0.000 1.099 66 V CA 2.015 64.220 62.300 -0.158 0.000 1.122 66 V CB -1.434 30.320 31.823 -0.116 0.000 0.708 66 V HN 0.650 nan 8.190 nan 0.000 0.490 67 N N 1.201 119.855 118.700 -0.077 0.000 2.022 67 N HA -0.201 4.541 4.740 0.003 0.000 0.194 67 N C 1.858 177.330 175.510 -0.063 0.000 1.057 67 N CA 1.970 54.986 53.050 -0.057 0.000 0.849 67 N CB -0.665 37.800 38.487 -0.037 0.000 1.044 67 N HN 0.551 nan 8.380 nan 0.000 0.424 68 N N 1.315 119.980 118.700 -0.058 0.000 2.096 68 N HA -0.163 4.579 4.740 0.003 0.000 0.195 68 N C 1.855 177.324 175.510 -0.068 0.000 1.017 68 N CA 1.234 54.251 53.050 -0.054 0.000 0.870 68 N CB -0.431 38.026 38.487 -0.050 0.000 1.024 68 N HN 0.232 nan 8.380 nan 0.000 0.434 69 L N 0.067 121.227 121.223 -0.105 0.000 1.970 69 L HA -0.207 4.135 4.340 0.003 0.000 0.212 69 L C 2.399 179.208 176.870 -0.102 0.000 1.071 69 L CA 1.646 56.408 54.840 -0.130 0.000 0.751 69 L CB -0.569 41.342 42.059 -0.245 0.000 0.889 69 L HN 0.263 nan 8.230 nan 0.000 0.432 70 K N -0.619 119.718 120.400 -0.105 0.000 2.113 70 K HA -0.214 4.108 4.320 0.003 0.000 0.208 70 K C 2.157 178.734 176.600 -0.038 0.000 1.047 70 K CA 1.332 57.579 56.287 -0.068 0.000 0.928 70 K CB -0.222 32.242 32.500 -0.059 0.000 0.716 70 K HN 0.228 nan 8.250 nan 0.000 0.446 71 M N 0.376 119.955 119.600 -0.035 0.000 2.089 71 M HA -0.232 4.250 4.480 0.003 0.000 0.257 71 M C 2.251 178.550 176.300 -0.002 0.000 1.071 71 M CA 1.913 57.204 55.300 -0.015 0.000 1.096 71 M CB -0.709 31.881 32.600 -0.016 0.000 1.330 71 M HN 0.282 nan 8.290 nan 0.000 0.403 72 M N -1.212 118.383 119.600 -0.008 0.000 2.123 72 M HA -0.104 4.378 4.480 0.003 0.000 0.263 72 M C 2.242 178.552 176.300 0.016 0.000 1.069 72 M CA 1.289 56.597 55.300 0.013 0.000 1.133 72 M CB -0.636 31.964 32.600 -0.001 0.000 1.356 72 M HN 0.129 nan 8.290 nan 0.000 0.415 73 S N 1.289 116.982 115.700 -0.012 0.000 2.392 73 S HA -0.176 4.296 4.470 0.003 0.000 0.232 73 S C 1.796 176.390 174.600 -0.010 0.000 1.041 73 S CA 1.523 59.712 58.200 -0.018 0.000 1.026 73 S CB -0.428 62.752 63.200 -0.032 0.000 0.845 73 S HN 0.327 nan 8.310 nan 0.000 0.465 74 L N 0.605 121.828 121.223 -0.000 0.000 2.145 74 L HA 0.236 4.578 4.340 0.003 0.000 0.201 74 L C 1.966 178.852 176.870 0.028 0.000 1.075 74 L CA 1.023 55.868 54.840 0.008 0.000 0.773 74 L CB -0.665 41.397 42.059 0.005 0.000 0.936 74 L HN 0.210 nan 8.230 nan 0.000 0.451 75 L N 0.037 121.285 121.223 0.042 0.000 1.990 75 L HA -0.242 4.100 4.340 0.003 0.000 0.213 75 L C 2.356 179.290 176.870 0.106 0.000 1.072 75 L CA 2.076 56.961 54.840 0.075 0.000 0.755 75 L CB -0.682 41.434 42.059 0.095 0.000 0.889 75 L HN 0.307 nan 8.230 nan 0.000 0.432 76 I N -0.582 120.066 120.570 0.130 0.000 2.113 76 I HA -0.354 3.818 4.170 0.003 0.000 0.238 76 I C 2.570 178.737 176.117 0.083 0.000 1.070 76 I CA 1.770 63.169 61.300 0.164 0.000 1.332 76 I CB -0.585 37.504 38.000 0.149 0.000 1.044 76 I HN 0.326 nan 8.210 nan 0.000 0.402 77 K N 0.963 121.391 120.400 0.046 0.000 2.144 77 K HA -0.294 4.028 4.320 0.003 0.000 0.209 77 K C 1.577 178.258 176.600 0.135 0.000 1.047 77 K CA 2.398 58.723 56.287 0.064 0.000 0.927 77 K CB -0.157 32.345 32.500 0.005 0.000 0.716 77 K HN 0.253 nan 8.250 nan 0.000 0.454 78 D N 0.431 120.865 120.400 0.056 0.000 2.088 78 D HA -0.164 4.478 4.640 0.003 0.000 0.191 78 D C 1.750 178.019 176.300 -0.052 0.000 0.992 78 D CA 1.402 55.410 54.000 0.012 0.000 0.831 78 D CB -0.167 40.632 40.800 -0.003 0.000 0.973 78 D HN 0.089 nan 8.370 nan 0.000 0.447 79 K N -0.531 119.796 120.400 -0.121 0.000 2.286 79 K HA -0.165 4.157 4.320 0.003 0.000 0.203 79 K C 1.673 178.099 176.600 -0.290 0.000 1.045 79 K CA 0.870 56.967 56.287 -0.317 0.000 0.935 79 K CB -0.311 31.767 32.500 -0.704 0.000 0.737 79 K HN 0.287 nan 8.250 nan 0.000 0.460 80 W N 0.211 121.300 121.300 -0.351 0.000 2.423 80 W HA -0.075 4.587 4.660 0.003 0.000 0.321 80 W C 1.969 178.219 176.519 -0.449 0.000 1.180 80 W CA 1.970 59.048 57.345 -0.444 0.000 1.322 80 W CB -0.802 28.494 29.460 -0.274 0.000 1.174 80 W HN -0.055 nan 8.180 nan 0.000 0.470 81 S N 0.619 116.128 115.700 -0.317 0.000 2.469 81 S HA -0.187 4.285 4.470 0.003 0.000 0.238 81 S C 1.340 175.685 174.600 -0.425 0.000 0.998 81 S CA 1.509 59.383 58.200 -0.543 0.000 0.957 81 S CB -0.448 62.662 63.200 -0.150 0.000 0.764 81 S HN 0.418 nan 8.310 nan 0.000 0.514 82 E N 0.513 120.511 120.200 -0.336 0.000 2.482 82 E HA -0.050 4.302 4.350 0.003 0.000 0.196 82 E C 0.691 177.082 176.600 -0.349 0.000 1.047 82 E CA 0.540 56.774 56.400 -0.277 0.000 0.869 82 E CB 0.094 29.665 29.700 -0.215 0.000 0.836 82 E HN 0.453 nan 8.360 nan 0.000 0.520 83 D N -0.101 119.971 120.400 -0.548 0.000 2.469 83 D HA -0.037 4.605 4.640 0.003 0.000 0.240 83 D C 1.213 177.165 176.300 -0.580 0.000 1.087 83 D CA 0.199 53.814 54.000 -0.643 0.000 0.876 83 D CB 0.324 40.512 40.800 -1.020 0.000 1.160 83 D HN 0.071 nan 8.370 nan 0.000 0.497 84 E N 0.290 120.047 120.200 -0.739 0.000 2.502 84 E HA -0.015 4.337 4.350 0.003 0.000 0.194 84 E C 0.982 177.371 176.600 -0.353 0.000 1.062 84 E CA 0.564 56.635 56.400 -0.549 0.000 0.867 84 E CB 0.344 29.497 29.700 -0.912 0.000 0.888 84 E HN 0.070 nan 8.360 nan 0.000 0.510 85 N N -0.592 117.914 118.700 -0.323 0.000 2.802 85 N HA -0.105 4.637 4.740 0.003 0.000 0.254 85 N C 0.992 176.413 175.510 -0.148 0.000 1.012 85 N CA 0.193 53.120 53.050 -0.206 0.000 0.986 85 N CB -0.363 38.005 38.487 -0.199 0.000 1.711 85 N HN 0.051 nan 8.380 nan 0.000 0.581 86 D N 1.313 121.618 120.400 -0.159 0.000 2.269 86 D HA -0.055 4.587 4.640 0.003 0.000 0.208 86 D C -0.382 175.873 176.300 -0.074 0.000 0.963 86 D CA 0.999 54.935 54.000 -0.107 0.000 0.864 86 D CB 0.414 41.148 40.800 -0.111 0.000 0.936 86 D HN 0.107 nan 8.370 nan 0.000 0.505 92 S N 1.045 116.703 115.700 -0.069 0.000 2.918 92 S HA 0.014 4.486 4.470 0.003 0.000 0.264 92 S C 1.237 175.742 174.600 -0.159 0.000 1.078 92 S CA -0.231 57.913 58.200 -0.092 0.000 0.918 92 S CB 0.419 63.570 63.200 -0.082 0.000 0.882 92 S HN 0.526 nan 8.310 nan 0.000 0.466 93 N N 1.946 120.522 118.700 -0.206 0.000 2.182 93 N HA 0.066 4.808 4.740 0.003 0.000 0.186 93 N C 1.454 176.805 175.510 -0.264 0.000 1.036 93 N CA 1.152 54.074 53.050 -0.215 0.000 0.850 93 N CB -0.486 37.894 38.487 -0.178 0.000 1.010 93 N HN 0.314 nan 8.380 nan 0.000 0.432 94 S N -0.068 115.523 115.700 -0.182 0.000 2.631 94 S HA 0.104 4.576 4.470 0.003 0.000 0.217 94 S C 0.398 175.093 174.600 0.160 0.000 0.958 94 S CA -0.520 57.687 58.200 0.010 0.000 0.920 94 S CB -0.596 62.679 63.200 0.126 0.000 0.776 94 S HN 0.314 nan 8.310 nan 0.000 0.517 95 C N 1.842 121.119 119.300 -0.039 0.000 2.358 95 C HA 0.692 5.154 4.460 0.003 0.000 0.342 95 C C -1.187 173.640 174.990 -0.270 0.000 1.234 95 C CA -0.670 58.323 59.018 -0.042 0.000 1.969 95 C CB -0.253 27.486 27.740 -0.000 0.000 2.346 95 C HN 0.572 nan 8.230 nan 0.000 0.525 96 Y N 5.227 125.421 120.300 -0.177 0.000 2.705 96 Y HA 0.328 4.880 4.550 0.003 0.000 0.355 96 Y C -1.932 173.892 175.900 -0.127 0.000 1.039 96 Y CA -2.578 55.456 58.100 -0.110 0.000 1.233 96 Y CB 0.193 38.613 38.460 -0.067 0.000 1.103 96 Y HN 0.588 nan 8.280 nan 0.000 0.624 97 P HA 0.207 nan 4.420 nan 0.000 0.268 97 P C -0.356 176.950 177.300 0.011 0.000 1.204 97 P CA 0.271 63.356 63.100 -0.025 0.000 0.768 97 P CB 2.154 33.833 31.700 -0.035 0.000 0.842 98 V N -0.296 119.624 119.914 0.010 0.000 3.206 98 V HA 0.640 4.762 4.120 0.003 0.000 0.305 98 V C -1.025 175.079 176.094 0.017 0.000 1.257 98 V CA -1.077 61.235 62.300 0.019 0.000 1.057 98 V CB 2.368 34.206 31.823 0.024 0.000 1.075 98 V HN 0.458 nan 8.190 nan 0.000 0.443 99 E N 1.381 121.594 120.200 0.020 0.000 2.241 99 E HA 0.705 5.057 4.350 0.003 0.000 0.263 99 E C -1.462 175.152 176.600 0.023 0.000 0.882 99 E CA -0.470 55.942 56.400 0.021 0.000 0.769 99 E CB 2.619 32.330 29.700 0.019 0.000 1.185 99 E HN 0.665 nan 8.360 nan 0.000 0.415 100 I N 2.326 122.911 120.570 0.025 0.000 2.465 100 I HA 0.191 4.363 4.170 0.003 0.000 0.291 100 I C -0.619 175.516 176.117 0.030 0.000 1.014 100 I CA -0.823 60.493 61.300 0.028 0.000 1.093 100 I CB 1.700 39.717 38.000 0.029 0.000 1.267 100 I HN 0.493 nan 8.210 nan 0.000 0.431 101 D N 4.383 124.801 120.400 0.030 0.000 2.735 101 D HA -0.222 4.420 4.640 0.003 0.000 0.235 101 D C 0.863 177.180 176.300 0.027 0.000 1.175 101 D CA 1.386 55.404 54.000 0.030 0.000 0.683 101 D CB -0.960 39.863 40.800 0.038 0.000 1.008 101 D HN 0.864 nan 8.370 nan 0.000 0.416 102 S N -2.995 112.719 115.700 0.024 0.000 3.257 102 S HA -0.292 4.180 4.470 0.003 0.000 0.300 102 S C 0.330 174.943 174.600 0.022 0.000 1.275 102 S CA 1.751 59.963 58.200 0.021 0.000 1.023 102 S CB -1.917 61.295 63.200 0.019 0.000 1.180 102 S HN 1.068 nan 8.310 nan 0.000 0.660 103 F N -0.706 119.259 119.950 0.024 0.000 2.575 103 F HA 0.922 5.451 4.527 0.003 0.000 0.330 103 F C 0.080 175.896 175.800 0.026 0.000 1.056 103 F CA -0.456 57.559 58.000 0.026 0.000 0.964 103 F CB 0.711 39.728 39.000 0.028 0.000 1.258 103 F HN 0.717 nan 8.300 nan 0.000 0.484 104 K N 0.658 121.075 120.400 0.029 0.000 2.208 104 K HA 0.865 5.187 4.320 0.003 0.000 0.247 104 K C -0.621 176.003 176.600 0.041 0.000 0.953 104 K CA -0.255 56.050 56.287 0.029 0.000 0.837 104 K CB 1.377 33.892 32.500 0.025 0.000 1.131 104 K HN 1.302 nan 8.250 nan 0.000 0.431 105 T N 1.702 116.280 114.554 0.039 0.000 2.853 105 T HA 0.538 4.890 4.350 0.003 0.000 0.311 105 T C -1.349 173.369 174.700 0.030 0.000 1.307 105 T CA -0.886 61.249 62.100 0.058 0.000 1.019 105 T CB 1.462 70.358 68.868 0.047 0.000 1.264 105 T HN 0.480 nan 8.240 nan 0.000 0.497 106 K N 1.544 121.971 120.400 0.045 0.000 2.259 106 K HA 0.654 4.976 4.320 0.003 0.000 0.252 106 K C -0.871 175.621 176.600 -0.179 0.000 0.936 106 K CA -0.643 55.565 56.287 -0.132 0.000 0.810 106 K CB 2.384 34.737 32.500 -0.244 0.000 1.143 106 K HN 0.513 nan 8.250 nan 0.000 0.427 107 I N 2.752 123.158 120.570 -0.274 0.000 2.404 107 I HA 0.349 4.521 4.170 0.003 0.000 0.293 107 I C -0.931 175.067 176.117 -0.197 0.000 0.992 107 I CA -0.917 60.300 61.300 -0.137 0.000 1.149 107 I CB 0.917 38.876 38.000 -0.070 0.000 1.315 107 I HN 0.426 nan 8.210 nan 0.000 0.446 108 Y N 2.750 123.157 120.300 0.178 0.000 2.499 108 Y HA 0.545 5.097 4.550 0.003 0.000 0.347 108 Y C 0.492 176.499 175.900 0.179 0.000 0.987 108 Y CA -0.897 57.333 58.100 0.217 0.000 1.044 108 Y CB 2.211 40.788 38.460 0.196 0.000 1.245 108 Y HN 0.522 nan 8.280 nan 0.000 0.461 109 T N -1.161 113.604 114.554 0.352 0.000 2.949 109 T HA 0.722 5.074 4.350 0.003 0.000 0.287 109 T C -1.635 173.278 174.700 0.355 0.000 1.034 109 T CA -0.820 61.434 62.100 0.257 0.000 1.018 109 T CB 2.151 70.976 68.868 -0.072 0.000 1.135 109 T HN 0.676 nan 8.240 nan 0.000 0.532 110 Y N -0.303 120.133 120.300 0.226 0.000 2.318 110 Y HA 0.373 4.925 4.550 0.004 0.000 0.317 110 Y C -1.412 174.666 175.900 0.298 0.000 1.290 110 Y CA -1.055 57.168 58.100 0.205 0.000 1.177 110 Y CB 0.904 39.462 38.460 0.163 0.000 1.307 110 Y HN 1.046 nan 8.280 nan 0.000 0.428 111 E N 7.681 127.869 120.200 -0.019 0.000 2.229 111 E HA 0.558 4.910 4.350 0.003 0.000 0.283 111 E C -0.836 175.349 176.600 -0.692 0.000 1.030 111 E CA -0.729 55.586 56.400 -0.141 0.000 0.836 111 E CB 0.643 30.428 29.700 0.142 0.000 1.068 111 E HN 0.615 nan 8.360 nan 0.000 0.401 112 M N 3.146 122.378 119.600 -0.613 0.000 2.053 112 M HA 0.390 4.872 4.480 0.003 0.000 0.297 112 M C -0.655 175.521 176.300 -0.206 0.000 0.921 112 M CA -0.617 54.381 55.300 -0.503 0.000 0.918 112 M CB 1.535 33.831 32.600 -0.507 0.000 1.499 112 M HN 0.705 nan 8.290 nan 0.000 0.422 113 E N 2.217 122.345 120.200 -0.120 0.000 2.358 113 E HA -0.183 4.169 4.350 0.003 0.000 0.246 113 E C -0.936 175.609 176.600 -0.092 0.000 1.127 113 E CA 0.987 57.342 56.400 -0.075 0.000 0.726 113 E CB -0.967 28.697 29.700 -0.060 0.000 1.272 113 E HN 1.050 nan 8.360 nan 0.000 0.390 114 D N -1.155 119.188 120.400 -0.095 0.000 2.800 114 D HA -0.211 4.431 4.640 0.003 0.000 0.232 114 D C -0.191 175.984 176.300 -0.210 0.000 1.137 114 D CA 1.602 55.531 54.000 -0.119 0.000 0.718 114 D CB -1.029 39.716 40.800 -0.091 0.000 1.084 114 D HN 0.408 nan 8.370 nan 0.000 0.432 115 L N -0.157 120.930 121.223 -0.226 0.000 2.371 115 L HA 0.406 4.748 4.340 0.003 0.000 0.262 115 L C 0.130 176.854 176.870 -0.244 0.000 1.006 115 L CA -0.941 53.728 54.840 -0.286 0.000 0.818 115 L CB 2.149 44.105 42.059 -0.172 0.000 1.354 115 L HN -0.056 nan 8.230 nan 0.000 0.415 116 H N 0.775 119.744 119.070 -0.168 0.000 2.488 116 H HA 0.517 5.075 4.556 0.003 0.000 0.322 116 H C -0.313 174.975 175.328 -0.066 0.000 1.078 116 H CA -0.471 55.444 56.048 -0.223 0.000 1.260 116 H CB 1.709 30.998 29.762 -0.789 0.000 1.425 116 H HN 0.607 nan 8.280 nan 0.000 0.471 117 T N -0.538 114.160 114.554 0.241 0.000 2.916 117 T HA 0.620 4.972 4.350 0.003 0.000 0.292 117 T C -0.342 174.494 174.700 0.227 0.000 1.064 117 T CA -0.693 61.513 62.100 0.176 0.000 1.011 117 T CB 1.322 70.275 68.868 0.142 0.000 1.152 117 T HN 0.560 nan 8.240 nan 0.000 0.510 118 C N 1.918 121.292 119.300 0.124 0.000 2.608 118 C HA 0.788 5.250 4.460 0.003 0.000 0.325 118 C C -0.629 174.341 174.990 -0.034 0.000 1.147 118 C CA -0.564 58.484 59.018 0.050 0.000 1.359 118 C CB 0.927 28.614 27.740 -0.088 0.000 1.912 118 C HN 0.968 nan 8.230 nan 0.000 0.466 119 V N 1.278 121.234 119.914 0.069 0.000 2.588 119 V HA 1.021 5.143 4.120 0.003 0.000 0.304 119 V C -0.201 175.958 176.094 0.108 0.000 1.042 119 V CA -0.390 61.909 62.300 -0.001 0.000 0.877 119 V CB 1.214 33.034 31.823 -0.005 0.000 0.996 119 V HN 1.194 nan 8.190 nan 0.000 0.425 120 A N 3.400 126.177 122.820 -0.070 0.000 2.539 120 A HA 0.816 5.138 4.320 0.003 0.000 0.296 120 A C -0.910 176.617 177.584 -0.094 0.000 1.073 120 A CA -0.735 51.313 52.037 0.018 0.000 0.700 120 A CB 2.192 21.155 19.000 -0.061 0.000 1.296 120 A HN 0.921 nan 8.150 nan 0.000 0.405 121 Q N 0.376 120.191 119.800 0.024 0.000 2.226 121 Q HA 0.704 5.046 4.340 0.003 0.000 0.256 121 Q C -1.304 174.684 176.000 -0.020 0.000 0.962 121 Q CA -0.566 55.219 55.803 -0.029 0.000 0.887 121 Q CB 1.170 30.009 28.738 0.168 0.000 1.282 121 Q HN 0.668 nan 8.270 nan 0.000 0.449 122 I N 4.878 125.418 120.570 -0.050 0.000 2.354 122 I HA 0.235 4.407 4.170 0.003 0.000 0.292 122 I C -1.528 174.583 176.117 -0.009 0.000 0.989 122 I CA -2.043 59.234 61.300 -0.039 0.000 1.188 122 I CB 1.741 39.694 38.000 -0.078 0.000 1.342 122 I HN 0.645 nan 8.210 nan 0.000 0.457 123 P HA -0.141 nan 4.420 nan 0.000 0.216 123 P C 0.726 178.034 177.300 0.014 0.000 1.153 123 P CA 1.638 64.751 63.100 0.023 0.000 0.848 123 P CB 0.197 31.913 31.700 0.028 0.000 0.787 124 N N -0.156 118.548 118.700 0.007 0.000 2.084 124 N HA -0.082 4.660 4.740 0.003 0.000 0.190 124 N C 1.511 177.015 175.510 -0.011 0.000 1.030 124 N CA 1.467 54.520 53.050 0.005 0.000 0.849 124 N CB -0.295 38.199 38.487 0.013 0.000 1.012 124 N HN 0.101 nan 8.380 nan 0.000 0.423 125 S N -0.566 115.112 115.700 -0.037 0.000 2.559 125 S HA 0.083 4.555 4.470 0.003 0.000 0.226 125 S C -0.520 174.056 174.600 -0.039 0.000 1.000 125 S CA -0.278 57.895 58.200 -0.045 0.000 0.948 125 S CB 0.542 63.692 63.200 -0.083 0.000 0.870 125 S HN 0.212 nan 8.310 nan 0.000 0.497 126 D N 0.827 121.211 120.400 -0.026 0.000 3.079 126 D HA -0.146 4.496 4.640 0.003 0.000 0.214 126 D C -0.048 176.217 176.300 -0.058 0.000 1.145 126 D CA 0.644 54.637 54.000 -0.012 0.000 0.958 126 D CB -1.778 39.027 40.800 0.009 0.000 1.117 126 D HN 0.377 nan 8.370 nan 0.000 0.416 127 L N -0.223 120.942 121.223 -0.097 0.000 2.479 127 L HA 0.464 4.806 4.340 0.003 0.000 0.249 127 L C 1.006 177.740 176.870 -0.226 0.000 1.178 127 L CA -0.698 54.053 54.840 -0.150 0.000 0.811 127 L CB 0.520 42.498 42.059 -0.134 0.000 1.187 127 L HN -0.133 nan 8.230 nan 0.000 0.480 128 L N 1.843 122.889 121.223 -0.294 0.000 2.322 128 L HA 0.433 4.775 4.340 0.003 0.000 0.281 128 L C -0.642 176.070 176.870 -0.263 0.000 1.014 128 L CA -0.727 53.876 54.840 -0.394 0.000 0.815 128 L CB 1.965 43.653 42.059 -0.619 0.000 1.247 128 L HN 0.325 nan 8.230 nan 0.000 0.421 129 L N 4.143 125.219 121.223 -0.246 0.000 2.343 129 L HA 0.693 5.035 4.340 0.003 0.000 0.275 129 L C -1.031 175.688 176.870 -0.253 0.000 1.056 129 L CA -0.311 54.404 54.840 -0.207 0.000 0.804 129 L CB 1.659 43.589 42.059 -0.214 0.000 1.203 129 L HN 0.496 nan 8.230 nan 0.000 0.440 130 L N 4.750 125.867 121.223 -0.176 0.000 2.493 130 L HA 0.594 4.936 4.340 0.003 0.000 0.265 130 L C -1.861 175.076 176.870 0.111 0.000 0.954 130 L CA -0.182 54.581 54.840 -0.128 0.000 0.844 130 L CB 1.703 43.727 42.059 -0.058 0.000 1.302 130 L HN 0.525 nan 8.230 nan 0.000 0.405 131 F N 5.155 125.080 119.950 -0.043 0.000 2.522 131 F HA 0.690 5.219 4.527 0.004 0.000 0.324 131 F C -0.131 175.622 175.800 -0.079 0.000 1.077 131 F CA -1.048 56.906 58.000 -0.078 0.000 0.944 131 F CB 2.082 41.000 39.000 -0.136 0.000 1.175 131 F HN 0.249 nan 8.300 nan 0.000 0.468 132 I N 2.186 122.817 120.570 0.101 0.000 2.582 132 I HA 0.768 4.940 4.170 0.003 0.000 0.292 132 I C -0.631 175.442 176.117 -0.072 0.000 1.066 132 I CA -0.609 60.696 61.300 0.008 0.000 1.053 132 I CB 2.052 40.052 38.000 -0.000 0.000 1.241 132 I HN 0.695 nan 8.210 nan 0.000 0.421 133 A N 4.321 127.077 122.820 -0.107 0.000 2.588 133 A HA 0.672 4.994 4.320 0.003 0.000 0.290 133 A C -0.792 176.721 177.584 -0.118 0.000 1.136 133 A CA -0.728 51.238 52.037 -0.118 0.000 0.681 133 A CB 1.263 20.106 19.000 -0.263 0.000 1.282 133 A HN 0.579 nan 8.150 nan 0.000 0.421 134 E N -0.258 119.906 120.200 -0.061 0.000 2.455 134 E HA 0.148 4.500 4.350 0.003 0.000 0.259 134 E C 1.097 177.495 176.600 -0.336 0.000 1.245 134 E CA 0.709 57.032 56.400 -0.128 0.000 1.013 134 E CB 0.207 29.881 29.700 -0.043 0.000 0.978 134 E HN 0.865 nan 8.360 nan 0.000 0.479 135 G N -0.298 108.243 108.800 -0.432 0.000 3.233 135 G HA2 -0.055 3.907 3.960 0.003 0.000 0.227 135 G HA3 -0.055 3.907 3.960 0.003 0.000 0.227 135 G C 0.881 175.679 174.900 -0.170 0.000 1.175 135 G CA 0.410 45.008 45.100 -0.837 0.000 0.781 135 G HN 0.350 nan 8.290 nan 0.000 0.542 136 S N -1.007 114.667 115.700 -0.044 0.000 2.539 136 S HA 0.341 4.813 4.470 0.003 0.000 0.221 136 S C 0.180 174.835 174.600 0.093 0.000 0.987 136 S CA -0.718 57.503 58.200 0.035 0.000 0.929 136 S CB -0.150 63.035 63.200 -0.025 0.000 0.832 136 S HN 0.152 nan 8.310 nan 0.000 0.492 137 F N 3.810 123.792 119.950 0.053 0.000 2.391 137 F HA 0.465 4.994 4.527 0.004 0.000 0.359 137 F C -2.733 173.044 175.800 -0.038 0.000 1.122 137 F CA -2.753 55.260 58.000 0.021 0.000 1.120 137 F CB 1.006 40.010 39.000 0.007 0.000 1.142 137 F HN -0.016 nan 8.300 nan 0.000 0.483 138 P HA -0.086 nan 4.420 nan 0.000 0.256 138 P C -0.107 177.287 177.300 0.157 0.000 1.189 138 P CA 0.573 63.716 63.100 0.071 0.000 0.808 138 P CB 0.008 31.707 31.700 -0.002 0.000 0.793 139 Y N 3.092 123.366 120.300 -0.045 0.000 2.173 139 Y HA -0.275 4.277 4.550 0.004 0.000 0.282 139 Y C 2.585 178.477 175.900 -0.015 0.000 1.192 139 Y CA 2.372 60.428 58.100 -0.075 0.000 1.176 139 Y CB -1.293 37.078 38.460 -0.149 0.000 0.969 139 Y HN 0.427 nan 8.280 nan 0.000 0.519 140 G N -0.242 108.665 108.800 0.178 0.000 2.459 140 G HA2 -0.248 3.714 3.960 0.003 0.000 0.217 140 G HA3 -0.248 3.714 3.960 0.003 0.000 0.217 140 G C 1.665 176.630 174.900 0.110 0.000 1.183 140 G CA 1.286 46.452 45.100 0.110 0.000 0.776 140 G HN 0.403 nan 8.290 nan 0.000 0.552 141 L N -0.357 120.961 121.223 0.159 0.000 2.191 141 L HA -0.023 4.319 4.340 0.003 0.000 0.212 141 L C 2.708 179.751 176.870 0.288 0.000 1.103 141 L CA 0.161 55.122 54.840 0.202 0.000 0.769 141 L CB -0.415 41.751 42.059 0.178 0.000 0.908 141 L HN 0.158 nan 8.230 nan 0.000 0.438 142 L N -0.623 120.781 121.223 0.301 0.000 2.027 142 L HA -0.141 4.201 4.340 0.003 0.000 0.206 142 L C 2.423 179.349 176.870 0.095 0.000 1.074 142 L CA 1.484 56.420 54.840 0.160 0.000 0.745 142 L CB -0.313 41.758 42.059 0.020 0.000 0.898 142 L HN -0.087 nan 8.230 nan 0.000 0.433 143 V N -0.440 119.462 119.914 -0.019 0.000 2.343 143 V HA -0.299 3.823 4.120 0.003 0.000 0.247 143 V C 2.441 178.494 176.094 -0.067 0.000 1.051 143 V CA 1.459 63.650 62.300 -0.183 0.000 1.036 143 V CB -0.577 30.914 31.823 -0.554 0.000 0.654 143 V HN 0.320 nan 8.190 nan 0.000 0.451 144 I N -0.112 120.462 120.570 0.006 0.000 2.252 144 I HA -0.197 3.975 4.170 0.003 0.000 0.245 144 I C 2.432 178.608 176.117 0.099 0.000 1.102 144 I CA 1.599 62.930 61.300 0.053 0.000 1.385 144 I CB -1.102 36.942 38.000 0.072 0.000 1.064 144 I HN 0.353 nan 8.210 nan 0.000 0.414 145 K N 0.658 121.153 120.400 0.158 0.000 2.057 145 K HA -0.177 4.145 4.320 0.003 0.000 0.207 145 K C 2.223 179.015 176.600 0.319 0.000 1.049 145 K CA 1.339 57.763 56.287 0.229 0.000 0.931 145 K CB -0.145 32.514 32.500 0.265 0.000 0.714 145 K HN 0.213 nan 8.250 nan 0.000 0.440 146 I N 0.941 121.675 120.570 0.274 0.000 2.439 146 I HA -0.218 3.954 4.170 0.003 0.000 0.251 146 I C 2.429 178.542 176.117 -0.006 0.000 1.139 146 I CA 1.061 62.376 61.300 0.024 0.000 1.438 146 I CB -0.045 37.713 38.000 -0.403 0.000 1.085 146 I HN 0.288 nan 8.210 nan 0.000 0.427 147 E N 1.442 121.652 120.200 0.018 0.000 2.038 147 E HA -0.285 4.067 4.350 0.003 0.000 0.195 147 E C 2.276 178.904 176.600 0.046 0.000 1.000 147 E CA 1.579 57.990 56.400 0.017 0.000 0.803 147 E CB -0.120 29.594 29.700 0.024 0.000 0.750 147 E HN 0.496 nan 8.360 nan 0.000 0.448 148 R N 0.080 120.624 120.500 0.074 0.000 2.120 148 R HA -0.065 4.277 4.340 0.003 0.000 0.234 148 R C 2.489 178.845 176.300 0.093 0.000 1.123 148 R CA 1.006 57.153 56.100 0.078 0.000 0.975 148 R CB -0.343 30.007 30.300 0.083 0.000 0.866 148 R HN 0.184 nan 8.270 nan 0.000 0.446 149 A N 1.236 124.135 122.820 0.131 0.000 1.883 149 A HA -0.191 4.131 4.320 0.003 0.000 0.217 149 A C 2.128 179.769 177.584 0.094 0.000 1.186 149 A CA 1.348 53.481 52.037 0.160 0.000 0.624 149 A CB -0.321 18.866 19.000 0.312 0.000 0.822 149 A HN 0.098 nan 8.150 nan 0.000 0.444 150 M N -1.083 118.543 119.600 0.044 0.000 2.065 150 M HA -0.137 4.345 4.480 0.003 0.000 0.259 150 M C 2.199 178.529 176.300 0.050 0.000 1.069 150 M CA 2.041 57.355 55.300 0.023 0.000 1.110 150 M CB -1.239 31.358 32.600 -0.005 0.000 1.328 150 M HN 0.514 nan 8.290 nan 0.000 0.405 151 R N 1.085 121.616 120.500 0.052 0.000 2.103 151 R HA -0.212 4.130 4.340 0.003 0.000 0.234 151 R C 2.010 178.353 176.300 0.072 0.000 1.132 151 R CA 2.343 58.476 56.100 0.056 0.000 0.925 151 R CB -0.930 29.399 30.300 0.049 0.000 0.842 151 R HN 0.299 nan 8.270 nan 0.000 0.430 152 E N -0.045 120.201 120.200 0.077 0.000 2.171 152 E HA -0.175 4.177 4.350 0.003 0.000 0.197 152 E C 1.715 178.391 176.600 0.126 0.000 0.997 152 E CA 1.375 57.826 56.400 0.086 0.000 0.810 152 E CB -0.519 29.231 29.700 0.084 0.000 0.738 152 E HN 0.344 nan 8.360 nan 0.000 0.467 153 L N 0.231 121.539 121.223 0.140 0.000 1.973 153 L HA -0.080 4.262 4.340 0.003 0.000 0.208 153 L C 2.211 179.257 176.870 0.294 0.000 1.073 153 L CA 2.609 57.572 54.840 0.205 0.000 0.746 153 L CB -1.279 40.838 42.059 0.097 0.000 0.891 153 L HN 0.153 nan 8.230 nan 0.000 0.433 154 T N -0.206 114.451 114.554 0.173 0.000 2.897 154 T HA -0.163 4.189 4.350 0.003 0.000 0.271 154 T C 1.457 176.259 174.700 0.169 0.000 1.084 154 T CA 1.315 63.520 62.100 0.174 0.000 1.123 154 T CB -0.442 68.481 68.868 0.092 0.000 0.865 154 T HN 0.417 nan 8.240 nan 0.000 0.496 155 D N 1.424 121.898 120.400 0.124 0.000 2.117 155 D HA -0.014 4.628 4.640 0.003 0.000 0.197 155 D C 1.847 178.154 176.300 0.011 0.000 0.987 155 D CA 0.889 54.925 54.000 0.061 0.000 0.829 155 D CB -0.173 40.652 40.800 0.041 0.000 0.961 155 D HN 0.376 nan 8.370 nan 0.000 0.460 156 L N -0.565 120.653 121.223 -0.008 0.000 2.610 156 L HA 0.054 4.396 4.340 0.003 0.000 0.232 156 L C -0.182 176.242 176.870 -0.743 0.000 1.149 156 L CA 0.235 54.868 54.840 -0.345 0.000 0.872 156 L CB -0.162 41.640 42.059 -0.429 0.000 0.992 156 L HN -0.144 nan 8.230 nan 0.000 0.447 157 F N -0.400 119.554 119.950 0.006 0.000 2.941 157 F HA 0.623 5.151 4.527 0.003 0.000 0.359 157 F C 0.444 176.248 175.800 0.006 0.000 1.231 157 F CA -0.778 57.224 58.000 0.005 0.000 1.089 157 F CB 1.100 40.102 39.000 0.004 0.000 1.407 157 F HN -0.188 nan 8.300 nan 0.000 0.538 158 G N 0.000 108.870 108.800 0.117 0.000 5.446 158 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 158 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 158 G CA 0.000 45.148 45.100 0.080 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925