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 2d1p_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKRIAFVFST APHGTAAGRE GLDALLATSA LTDDLAVFFI ADGVFQLLPG DATA SEQUENCE QKPDAVLARD YIATFKLLGL YDIEQCWVCA ASLRERGLDP QTPFVVEATP DATA SEQUENCE LEADALRREL ANYDVILRF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 K N 2.592 123.008 120.400 0.026 0.000 2.130 2 K HA 0.679 5.000 4.320 0.000 0.000 0.268 2 K C -0.793 175.842 176.600 0.060 0.000 0.983 2 K CA -0.717 55.590 56.287 0.032 0.000 0.893 2 K CB 1.896 34.418 32.500 0.037 0.000 1.066 2 K HN 0.662 nan 8.250 nan 0.000 0.450 3 R N 2.336 122.871 120.500 0.058 0.000 2.338 3 R HA 0.462 4.802 4.340 0.000 0.000 0.317 3 R C -0.109 176.376 176.300 0.308 0.000 0.968 3 R CA -0.565 55.614 56.100 0.132 0.000 0.849 3 R CB 0.888 31.116 30.300 -0.120 0.000 1.128 3 R HN 0.494 nan 8.270 nan 0.000 0.448 4 I N 2.015 122.811 120.570 0.377 0.000 2.377 4 I HA 0.411 4.581 4.170 0.000 0.000 0.293 4 I C -0.013 176.280 176.117 0.293 0.000 0.987 4 I CA -0.721 60.746 61.300 0.278 0.000 1.185 4 I CB 1.922 40.028 38.000 0.177 0.000 1.341 4 I HN 0.602 nan 8.210 nan 0.000 0.455 5 A N 6.742 129.613 122.820 0.086 0.000 2.303 5 A HA 0.754 5.075 4.320 0.000 0.000 0.320 5 A C -1.099 176.473 177.584 -0.019 0.000 1.192 5 A CA -0.316 51.715 52.037 -0.011 0.000 0.821 5 A CB 0.428 19.320 19.000 -0.179 0.000 1.188 5 A HN 0.563 nan 8.150 nan 0.000 0.492 6 F N 2.140 122.184 119.950 0.158 0.000 2.427 6 F HA 0.481 5.008 4.527 0.000 0.000 0.346 6 F C 0.381 176.312 175.800 0.219 0.000 1.120 6 F CA -0.451 57.663 58.000 0.189 0.000 1.033 6 F CB 2.301 41.450 39.000 0.248 0.000 1.126 6 F HN 0.455 nan 8.300 nan 0.000 0.462 7 V N 1.345 121.400 119.914 0.234 0.000 2.378 7 V HA 0.522 4.642 4.120 0.000 0.000 0.288 7 V C -0.853 175.302 176.094 0.101 0.000 1.016 7 V CA -0.992 61.418 62.300 0.183 0.000 0.840 7 V CB 0.885 32.731 31.823 0.039 0.000 0.994 7 V HN 0.554 nan 8.190 nan 0.000 0.431 8 F N 4.081 124.021 119.950 -0.017 0.000 2.404 8 F HA 0.521 5.048 4.527 0.000 0.000 0.358 8 F C 1.368 177.237 175.800 0.115 0.000 1.120 8 F CA 0.176 58.222 58.000 0.077 0.000 1.144 8 F CB 2.115 41.111 39.000 -0.006 0.000 1.133 8 F HN 0.769 nan 8.300 nan 0.000 0.495 9 S N -0.302 115.532 115.700 0.223 0.000 2.666 9 S HA 0.130 4.600 4.470 0.000 0.000 0.239 9 S C 0.298 175.009 174.600 0.185 0.000 1.031 9 S CA -0.038 58.266 58.200 0.174 0.000 1.015 9 S CB -0.184 63.066 63.200 0.085 0.000 0.981 9 S HN 0.556 nan 8.310 nan 0.000 0.547 10 T N -0.045 114.644 114.554 0.225 0.000 2.912 10 T HA 0.838 5.188 4.350 0.000 0.000 0.288 10 T C 0.060 174.919 174.700 0.265 0.000 1.030 10 T CA -0.428 61.796 62.100 0.208 0.000 1.020 10 T CB 1.536 70.498 68.868 0.156 0.000 1.056 10 T HN 0.448 nan 8.240 nan 0.000 0.480 11 A N 3.243 126.199 122.820 0.228 0.000 2.386 11 A HA 0.638 4.959 4.320 0.000 0.000 0.248 11 A C -2.026 175.636 177.584 0.129 0.000 1.082 11 A CA -1.454 50.709 52.037 0.210 0.000 0.789 11 A CB -0.528 18.517 19.000 0.076 0.000 1.025 11 A HN 0.817 nan 8.150 nan 0.000 0.490 12 P HA 0.219 nan 4.420 nan 0.000 0.276 12 P C -0.172 176.945 177.300 -0.306 0.000 1.244 12 P CA 0.316 63.297 63.100 -0.198 0.000 0.801 12 P CB 0.587 31.974 31.700 -0.521 0.000 1.006 13 H N 0.621 119.853 119.070 0.271 0.000 4.912 13 H HA -0.206 4.351 4.556 0.000 0.000 0.078 13 H C 1.664 177.055 175.328 0.105 0.000 0.572 13 H CA 2.257 58.413 56.048 0.179 0.000 1.083 13 H CB -2.589 27.254 29.762 0.134 0.000 0.482 13 H HN 0.637 nan 8.280 nan 0.000 0.736 14 G N 0.896 109.794 108.800 0.163 0.000 2.450 14 G HA2 -0.039 3.922 3.960 0.000 0.000 0.220 14 G HA3 -0.039 3.922 3.960 0.000 0.000 0.220 14 G C 0.577 175.528 174.900 0.084 0.000 1.130 14 G CA 1.752 46.912 45.100 0.101 0.000 0.760 14 G HN 0.532 nan 8.290 nan 0.000 0.557 15 T N -1.277 113.328 114.554 0.085 0.000 2.903 15 T HA 0.553 4.904 4.350 0.000 0.000 0.299 15 T C 0.634 175.368 174.700 0.056 0.000 1.093 15 T CA 0.086 62.225 62.100 0.065 0.000 1.002 15 T CB 1.984 70.888 68.868 0.060 0.000 1.127 15 T HN 0.115 nan 8.240 nan 0.000 0.488 16 A N 0.940 123.776 122.820 0.026 0.000 2.259 16 A HA 0.490 4.810 4.320 0.000 0.000 0.208 16 A C 2.141 179.690 177.584 -0.059 0.000 1.201 16 A CA 0.875 52.892 52.037 -0.035 0.000 0.824 16 A CB -0.759 18.219 19.000 -0.037 0.000 0.838 16 A HN 0.911 nan 8.150 nan 0.000 0.485 17 A N 0.088 122.922 122.820 0.023 0.000 1.908 17 A HA 0.018 4.338 4.320 0.000 0.000 0.218 17 A C 2.337 179.941 177.584 0.034 0.000 1.181 17 A CA 1.991 54.081 52.037 0.088 0.000 0.627 17 A CB -1.242 17.838 19.000 0.133 0.000 0.818 17 A HN 0.709 nan 8.150 nan 0.000 0.445 18 G N -0.738 108.107 108.800 0.075 0.000 2.421 18 G HA2 -0.279 3.681 3.960 0.000 0.000 0.216 18 G HA3 -0.279 3.681 3.960 0.000 0.000 0.216 18 G C 1.770 176.607 174.900 -0.106 0.000 1.171 18 G CA 1.015 46.265 45.100 0.251 0.000 0.775 18 G HN 0.446 nan 8.290 nan 0.000 0.543 19 R N 1.100 121.134 120.500 -0.778 0.000 2.083 19 R HA -0.065 4.275 4.340 0.000 0.000 0.237 19 R C 2.329 178.369 176.300 -0.434 0.000 1.137 19 R CA 1.913 57.413 56.100 -1.000 0.000 0.951 19 R CB -0.649 29.072 30.300 -0.967 0.000 0.851 19 R HN 0.516 nan 8.270 nan 0.000 0.434 20 E N -1.221 118.780 120.200 -0.332 0.000 2.208 20 E HA -0.054 4.296 4.350 0.000 0.000 0.193 20 E C 1.814 178.080 176.600 -0.557 0.000 0.988 20 E CA 0.799 57.026 56.400 -0.288 0.000 0.828 20 E CB -0.103 29.518 29.700 -0.132 0.000 0.763 20 E HN 0.551 nan 8.360 nan 0.000 0.478 21 G N 1.676 109.979 108.800 -0.829 0.000 2.394 21 G HA2 -0.216 3.744 3.960 0.000 0.000 0.214 21 G HA3 -0.216 3.744 3.960 0.000 0.000 0.214 21 G C 1.562 176.100 174.900 -0.604 0.000 1.176 21 G CA 0.242 44.366 45.100 -1.627 0.000 0.786 21 G HN 0.146 nan 8.290 nan 0.000 0.533 22 L N 1.138 122.286 121.223 -0.125 0.000 2.083 22 L HA -0.024 4.316 4.340 0.000 0.000 0.209 22 L C 2.006 178.760 176.870 -0.194 0.000 1.083 22 L CA 2.084 56.905 54.840 -0.031 0.000 0.752 22 L CB -0.581 41.361 42.059 -0.194 0.000 0.899 22 L HN 0.075 nan 8.230 nan 0.000 0.433 23 D N -0.084 120.183 120.400 -0.222 0.000 2.117 23 D HA -0.145 4.495 4.640 0.000 0.000 0.197 23 D C 2.209 178.408 176.300 -0.170 0.000 0.987 23 D CA 1.590 55.485 54.000 -0.174 0.000 0.829 23 D CB -0.221 40.489 40.800 -0.151 0.000 0.961 23 D HN 0.499 nan 8.370 nan 0.000 0.460 24 A N 0.531 123.222 122.820 -0.215 0.000 1.930 24 A HA -0.105 4.215 4.320 0.000 0.000 0.217 24 A C 2.106 179.578 177.584 -0.186 0.000 1.175 24 A CA 0.939 52.928 52.037 -0.079 0.000 0.627 24 A CB -0.620 18.402 19.000 0.036 0.000 0.815 24 A HN 0.261 nan 8.150 nan 0.000 0.443 25 L N -0.167 120.720 121.223 -0.560 0.000 2.017 25 L HA -0.104 4.236 4.340 0.000 0.000 0.208 25 L C 2.204 178.801 176.870 -0.456 0.000 1.073 25 L CA 1.815 56.019 54.840 -1.060 0.000 0.745 25 L CB -0.632 40.981 42.059 -0.743 0.000 0.894 25 L HN 0.373 nan 8.230 nan 0.000 0.432 26 L N -0.459 120.613 121.223 -0.252 0.000 2.093 26 L HA -0.138 4.202 4.340 0.000 0.000 0.208 26 L C 2.683 179.493 176.870 -0.101 0.000 1.085 26 L CA 1.118 55.876 54.840 -0.137 0.000 0.755 26 L CB -0.889 41.110 42.059 -0.100 0.000 0.904 26 L HN 0.410 nan 8.230 nan 0.000 0.435 27 A N -0.515 122.254 122.820 -0.085 0.000 1.933 27 A HA -0.177 4.144 4.320 0.000 0.000 0.218 27 A C 2.339 179.923 177.584 0.001 0.000 1.175 27 A CA 2.213 54.228 52.037 -0.037 0.000 0.628 27 A CB -0.783 18.209 19.000 -0.013 0.000 0.814 27 A HN 0.387 nan 8.150 nan 0.000 0.444 28 T N 0.388 114.957 114.554 0.026 0.000 2.857 28 T HA -0.119 4.231 4.350 0.000 0.000 0.266 28 T C 2.276 177.019 174.700 0.073 0.000 1.048 28 T CA 1.705 63.872 62.100 0.112 0.000 1.139 28 T CB -0.413 68.641 68.868 0.309 0.000 0.874 28 T HN 0.790 nan 8.240 nan 0.000 0.455 29 S N 1.940 117.646 115.700 0.009 0.000 2.440 29 S HA -0.006 4.464 4.470 0.000 0.000 0.238 29 S C 2.224 176.832 174.600 0.013 0.000 1.010 29 S CA 0.881 59.093 58.200 0.019 0.000 0.972 29 S CB -0.475 62.721 63.200 -0.007 0.000 0.774 29 S HN 0.490 nan 8.310 nan 0.000 0.501 30 A N 0.759 123.573 122.820 -0.010 0.000 2.167 30 A HA 0.427 4.747 4.320 0.000 0.000 0.214 30 A C 1.994 179.580 177.584 0.003 0.000 1.151 30 A CA 0.588 52.610 52.037 -0.025 0.000 0.735 30 A CB -0.373 18.597 19.000 -0.050 0.000 0.802 30 A HN 0.591 nan 8.150 nan 0.000 0.467 31 L N -1.620 119.620 121.223 0.029 0.000 2.731 31 L HA 0.217 4.558 4.340 0.000 0.000 0.240 31 L C 0.625 177.528 176.870 0.055 0.000 1.120 31 L CA 0.436 55.300 54.840 0.040 0.000 0.913 31 L CB 0.699 42.787 42.059 0.048 0.000 1.213 31 L HN 0.319 nan 8.230 nan 0.000 0.515 32 T N -2.052 112.542 114.554 0.068 0.000 2.886 32 T HA 0.172 4.523 4.350 0.000 0.000 0.330 32 T C -0.858 173.896 174.700 0.089 0.000 1.488 32 T CA -0.529 61.620 62.100 0.081 0.000 1.054 32 T CB 1.636 70.567 68.868 0.105 0.000 1.348 32 T HN -0.058 nan 8.240 nan 0.000 0.489 33 D N 1.161 121.613 120.400 0.087 0.000 2.367 33 D HA 0.122 4.762 4.640 0.000 0.000 0.207 33 D C -0.076 176.297 176.300 0.121 0.000 1.034 33 D CA 0.079 54.133 54.000 0.091 0.000 0.861 33 D CB 0.403 41.246 40.800 0.071 0.000 0.943 33 D HN 0.473 nan 8.370 nan 0.000 0.515 34 D N 1.474 121.956 120.400 0.136 0.000 2.688 34 D HA 0.175 4.815 4.640 0.000 0.000 0.228 34 D C -0.238 176.229 176.300 0.279 0.000 1.116 34 D CA -0.027 54.079 54.000 0.178 0.000 1.023 34 D CB -0.173 40.704 40.800 0.128 0.000 1.100 34 D HN 0.128 nan 8.370 nan 0.000 0.487 35 L N -1.474 119.930 121.223 0.301 0.000 2.424 35 L HA 0.958 5.299 4.340 0.000 0.000 0.258 35 L C -0.953 176.088 176.870 0.286 0.000 0.995 35 L CA -1.514 53.541 54.840 0.360 0.000 0.821 35 L CB 1.607 43.864 42.059 0.330 0.000 1.383 35 L HN -0.101 nan 8.230 nan 0.000 0.410 36 A N 0.841 123.780 122.820 0.198 0.000 2.515 36 A HA 0.914 5.234 4.320 0.000 0.000 0.296 36 A C -1.480 176.121 177.584 0.027 0.000 1.094 36 A CA -0.595 51.449 52.037 0.011 0.000 0.718 36 A CB 2.165 21.088 19.000 -0.128 0.000 1.307 36 A HN 1.412 nan 8.150 nan 0.000 0.408 37 V N 1.259 121.089 119.914 -0.141 0.000 2.588 37 V HA 0.795 4.916 4.120 0.000 0.000 0.304 37 V C -1.819 174.118 176.094 -0.262 0.000 1.042 37 V CA -0.662 61.605 62.300 -0.055 0.000 0.877 37 V CB 1.114 32.895 31.823 -0.069 0.000 0.996 37 V HN 0.695 nan 8.190 nan 0.000 0.425 38 F N 6.331 126.257 119.950 -0.040 0.000 2.482 38 F HA 0.641 5.169 4.527 0.000 0.000 0.331 38 F C -0.532 175.158 175.800 -0.184 0.000 1.115 38 F CA -0.540 57.476 58.000 0.026 0.000 0.955 38 F CB 1.930 40.971 39.000 0.069 0.000 1.136 38 F HN 0.371 nan 8.300 nan 0.000 0.452 39 F N 5.054 125.148 119.950 0.239 0.000 2.347 39 F HA 0.569 5.096 4.527 0.000 0.000 0.366 39 F C 0.095 175.956 175.800 0.102 0.000 1.107 39 F CA -0.898 57.177 58.000 0.124 0.000 1.058 39 F CB 1.046 39.979 39.000 -0.112 0.000 1.236 39 F HN 0.254 nan 8.300 nan 0.000 0.456 40 I N 0.238 120.952 120.570 0.241 0.000 3.108 40 I HA 0.967 5.137 4.170 0.000 0.000 0.312 40 I C 0.462 176.651 176.117 0.120 0.000 1.095 40 I CA -0.960 60.429 61.300 0.149 0.000 1.000 40 I CB 1.666 39.733 38.000 0.112 0.000 1.229 40 I HN 0.707 nan 8.210 nan 0.000 0.454 41 A N 2.718 125.583 122.820 0.074 0.000 5.584 41 A HA -0.290 4.030 4.320 0.000 0.000 0.303 41 A C 1.119 178.755 177.584 0.087 0.000 1.923 41 A CA 1.571 53.651 52.037 0.072 0.000 0.717 41 A CB -2.155 16.894 19.000 0.081 0.000 1.281 41 A HN 0.934 nan 8.150 nan 0.000 0.379 42 D N 0.115 120.610 120.400 0.159 0.000 2.309 42 D HA 0.059 4.700 4.640 0.000 0.000 0.212 42 D C 1.896 178.380 176.300 0.306 0.000 0.968 42 D CA 1.533 55.706 54.000 0.288 0.000 0.882 42 D CB -0.876 40.118 40.800 0.324 0.000 0.918 42 D HN 0.857 nan 8.370 nan 0.000 0.503 43 G N 1.049 110.004 108.800 0.258 0.000 2.501 43 G HA2 -0.207 3.754 3.960 0.000 0.000 0.220 43 G HA3 -0.207 3.754 3.960 0.000 0.000 0.220 43 G C 1.829 176.904 174.900 0.292 0.000 1.114 43 G CA 1.101 46.414 45.100 0.356 0.000 0.757 43 G HN 0.376 nan 8.290 nan 0.000 0.559 44 V N -2.674 117.283 119.914 0.072 0.000 2.594 44 V HA -0.024 4.096 4.120 0.000 0.000 0.253 44 V C 2.303 178.264 176.094 -0.222 0.000 1.069 44 V CA 1.150 63.347 62.300 -0.171 0.000 1.082 44 V CB -0.859 30.790 31.823 -0.290 0.000 0.680 44 V HN 0.166 nan 8.190 nan 0.000 0.469 45 F N 1.032 120.983 119.950 0.001 0.000 2.451 45 F HA -0.009 4.518 4.527 0.000 0.000 0.299 45 F C 2.615 178.391 175.800 -0.040 0.000 1.101 45 F CA 1.260 59.261 58.000 0.002 0.000 1.436 45 F CB -0.557 38.472 39.000 0.047 0.000 1.074 45 F HN 0.185 nan 8.300 nan 0.000 0.553 46 Q N 0.074 119.944 119.800 0.116 0.000 2.226 46 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 46 Q C 2.295 178.105 176.000 -0.316 0.000 0.975 46 Q CA 1.120 56.930 55.803 0.011 0.000 0.866 46 Q CB -0.506 28.325 28.738 0.155 0.000 0.915 46 Q HN 0.463 nan 8.270 nan 0.000 0.440 47 L N 0.299 121.231 121.223 -0.486 0.000 2.478 47 L HA -0.032 4.309 4.340 0.000 0.000 0.223 47 L C 0.364 177.163 176.870 -0.117 0.000 1.140 47 L CA -0.288 54.215 54.840 -0.562 0.000 0.842 47 L CB -0.226 41.267 42.059 -0.944 0.000 0.953 47 L HN 0.084 nan 8.230 nan 0.000 0.452 48 L N 1.937 123.165 121.223 0.009 0.000 2.490 48 L HA 0.108 4.448 4.340 0.000 0.000 0.274 48 L C -1.735 175.161 176.870 0.044 0.000 1.201 48 L CA -1.063 53.836 54.840 0.097 0.000 0.869 48 L CB -0.404 41.744 42.059 0.149 0.000 1.123 48 L HN -0.143 nan 8.230 nan 0.000 0.484 49 P HA 0.252 nan 4.420 nan 0.000 0.278 49 P C 0.441 177.747 177.300 0.011 0.000 1.258 49 P CA -0.127 62.974 63.100 0.003 0.000 0.811 49 P CB 1.197 32.883 31.700 -0.024 0.000 1.063 50 G N -0.174 108.627 108.800 0.003 0.000 2.155 50 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 50 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 50 G C 0.142 175.049 174.900 0.011 0.000 0.983 50 G CA -0.042 45.060 45.100 0.003 0.000 0.676 50 G HN 0.645 nan 8.290 nan 0.000 0.528 51 Q N -0.071 119.744 119.800 0.024 0.000 2.337 51 Q HA 0.413 4.753 4.340 0.000 0.000 0.270 51 Q C 0.229 176.220 176.000 -0.014 0.000 1.002 51 Q CA 0.486 56.308 55.803 0.032 0.000 0.888 51 Q CB 0.506 29.305 28.738 0.102 0.000 1.222 51 Q HN 0.350 nan 8.270 nan 0.000 0.400 52 K N 3.449 123.819 120.400 -0.050 0.000 2.842 52 K HA 0.185 4.505 4.320 0.000 0.000 0.176 52 K C -2.030 174.492 176.600 -0.130 0.000 1.080 52 K CA -1.313 54.932 56.287 -0.069 0.000 0.954 52 K CB 1.366 33.842 32.500 -0.041 0.000 1.203 52 K HN 0.418 nan 8.250 nan 0.000 0.611 53 P HA -0.201 nan 4.420 nan 0.000 0.223 53 P C 0.509 177.718 177.300 -0.153 0.000 1.144 53 P CA 1.199 64.093 63.100 -0.344 0.000 0.783 53 P CB 0.224 31.572 31.700 -0.587 0.000 0.771 54 D N 0.825 121.174 120.400 -0.085 0.000 2.309 54 D HA -0.135 4.505 4.640 0.000 0.000 0.212 54 D C 1.805 178.081 176.300 -0.040 0.000 0.968 54 D CA 1.219 55.194 54.000 -0.043 0.000 0.882 54 D CB -1.037 39.748 40.800 -0.025 0.000 0.918 54 D HN 0.171 nan 8.370 nan 0.000 0.503 55 A N 0.550 123.338 122.820 -0.054 0.000 2.019 55 A HA -0.011 4.309 4.320 0.000 0.000 0.219 55 A C 2.026 179.591 177.584 -0.033 0.000 1.164 55 A CA 1.683 53.697 52.037 -0.039 0.000 0.644 55 A CB -0.433 18.541 19.000 -0.043 0.000 0.805 55 A HN 0.484 nan 8.150 nan 0.000 0.449 56 V N -4.211 115.677 119.914 -0.043 0.000 3.006 56 V HA 0.458 4.578 4.120 0.000 0.000 0.357 56 V C 0.470 176.559 176.094 -0.009 0.000 1.377 56 V CA 0.034 62.321 62.300 -0.022 0.000 1.198 56 V CB -0.883 30.929 31.823 -0.019 0.000 1.216 56 V HN 0.430 nan 8.190 nan 0.000 0.520 57 L N -0.774 120.442 121.223 -0.011 0.000 4.040 57 L HA -0.191 4.149 4.340 0.000 0.000 0.410 57 L C 0.701 177.581 176.870 0.016 0.000 1.187 57 L CA 0.688 55.530 54.840 0.003 0.000 0.956 57 L CB -2.092 39.972 42.059 0.008 0.000 2.022 57 L HN 0.720 nan 8.230 nan 0.000 0.897 58 A N 0.381 123.208 122.820 0.011 0.000 2.306 58 A HA 0.685 5.005 4.320 0.000 0.000 0.330 58 A C 0.508 178.136 177.584 0.074 0.000 1.146 58 A CA -0.543 51.529 52.037 0.058 0.000 0.827 58 A CB 1.079 20.131 19.000 0.087 0.000 1.178 58 A HN 0.299 nan 8.150 nan 0.000 0.490 59 R N 0.890 121.472 120.500 0.137 0.000 2.537 59 R HA 0.047 4.387 4.340 0.000 0.000 0.280 59 R C -0.937 175.501 176.300 0.229 0.000 1.058 59 R CA -0.174 56.019 56.100 0.154 0.000 1.057 59 R CB 0.391 30.782 30.300 0.151 0.000 0.973 59 R HN 0.704 nan 8.270 nan 0.000 0.438 60 D N 5.123 125.599 120.400 0.127 0.000 2.551 60 D HA -0.056 4.584 4.640 0.000 0.000 0.223 60 D C 0.500 176.862 176.300 0.103 0.000 1.144 60 D CA -0.192 53.857 54.000 0.082 0.000 1.025 60 D CB -0.170 40.642 40.800 0.021 0.000 1.085 60 D HN 0.602 nan 8.370 nan 0.000 0.506 61 Y N 1.140 121.489 120.300 0.082 0.000 2.511 61 Y HA 0.158 4.708 4.550 0.000 0.000 0.279 61 Y C 1.568 177.461 175.900 -0.012 0.000 1.157 61 Y CA -0.288 57.816 58.100 0.008 0.000 1.300 61 Y CB -0.131 38.317 38.460 -0.021 0.000 1.052 61 Y HN 0.075 nan 8.280 nan 0.000 0.529 62 I N 1.782 122.062 120.570 -0.483 0.000 2.264 62 I HA -0.280 3.890 4.170 0.000 0.000 0.248 62 I C 2.690 178.821 176.117 0.023 0.000 1.111 62 I CA 1.322 62.508 61.300 -0.190 0.000 1.382 62 I CB -1.686 36.260 38.000 -0.090 0.000 1.060 62 I HN 0.463 nan 8.210 nan 0.000 0.418 63 A N 0.752 123.564 122.820 -0.013 0.000 1.948 63 A HA -0.231 4.090 4.320 0.000 0.000 0.220 63 A C 2.361 179.956 177.584 0.018 0.000 1.177 63 A CA 2.482 54.528 52.037 0.015 0.000 0.636 63 A CB -1.192 17.812 19.000 0.008 0.000 0.815 63 A HN 0.454 nan 8.150 nan 0.000 0.449 64 T N -0.833 113.708 114.554 -0.022 0.000 2.977 64 T HA -0.096 4.254 4.350 0.000 0.000 0.271 64 T C 1.297 175.959 174.700 -0.064 0.000 1.105 64 T CA 1.125 63.196 62.100 -0.049 0.000 1.116 64 T CB -0.502 68.320 68.868 -0.076 0.000 0.878 64 T HN 0.493 nan 8.240 nan 0.000 0.509 65 F N 1.525 121.469 119.950 -0.010 0.000 2.408 65 F HA -0.017 4.510 4.527 0.000 0.000 0.300 65 F C 2.326 178.098 175.800 -0.048 0.000 1.090 65 F CA 0.659 58.636 58.000 -0.038 0.000 1.427 65 F CB -0.156 38.789 39.000 -0.092 0.000 1.070 65 F HN 0.078 nan 8.300 nan 0.000 0.549 66 K N 1.099 121.567 120.400 0.114 0.000 2.209 66 K HA -0.169 4.151 4.320 0.000 0.000 0.204 66 K C 1.749 178.350 176.600 0.002 0.000 1.048 66 K CA 1.092 57.400 56.287 0.036 0.000 0.940 66 K CB -0.227 32.278 32.500 0.008 0.000 0.729 66 K HN 0.346 nan 8.250 nan 0.000 0.451 67 L N 0.944 122.185 121.223 0.031 0.000 2.362 67 L HA -0.149 4.191 4.340 0.000 0.000 0.219 67 L C 1.988 178.893 176.870 0.059 0.000 1.134 67 L CA 0.153 55.023 54.840 0.050 0.000 0.807 67 L CB -0.344 41.814 42.059 0.165 0.000 0.927 67 L HN 0.164 nan 8.230 nan 0.000 0.447 68 L N 0.066 121.324 121.223 0.058 0.000 2.056 68 L HA -0.061 4.280 4.340 0.000 0.000 0.207 68 L C 2.638 179.504 176.870 -0.007 0.000 1.078 68 L CA 1.925 56.795 54.840 0.050 0.000 0.749 68 L CB -1.216 40.889 42.059 0.076 0.000 0.901 68 L HN 0.159 nan 8.230 nan 0.000 0.433 69 G N -1.196 107.579 108.800 -0.042 0.000 2.403 69 G HA2 -0.138 3.822 3.960 0.000 0.000 0.216 69 G HA3 -0.138 3.822 3.960 0.000 0.000 0.216 69 G C 1.654 176.471 174.900 -0.138 0.000 1.154 69 G CA 0.352 45.404 45.100 -0.079 0.000 0.784 69 G HN 0.261 nan 8.290 nan 0.000 0.538 70 L N -0.983 120.102 121.223 -0.230 0.000 2.046 70 L HA -0.028 4.312 4.340 0.000 0.000 0.208 70 L C 1.456 177.948 176.870 -0.629 0.000 1.077 70 L CA 0.997 55.540 54.840 -0.495 0.000 0.747 70 L CB -0.226 41.378 42.059 -0.758 0.000 0.896 70 L HN 0.280 nan 8.230 nan 0.000 0.432 71 Y N -0.701 119.591 120.300 -0.012 0.000 2.801 71 Y HA 0.104 4.654 4.550 0.000 0.000 0.318 71 Y C -0.044 175.850 175.900 -0.010 0.000 1.073 71 Y CA -0.903 57.191 58.100 -0.011 0.000 1.360 71 Y CB -0.104 38.348 38.460 -0.013 0.000 1.220 71 Y HN 0.120 nan 8.280 nan 0.000 0.536 72 D N 0.366 120.798 120.400 0.053 0.000 2.811 72 D HA -0.229 4.412 4.640 0.000 0.000 0.231 72 D C -0.339 175.980 176.300 0.032 0.000 1.157 72 D CA 0.923 54.943 54.000 0.033 0.000 0.716 72 D CB -1.332 39.497 40.800 0.048 0.000 1.077 72 D HN 0.488 nan 8.370 nan 0.000 0.428 73 I N 0.870 121.455 120.570 0.026 0.000 2.241 73 I HA 0.050 4.220 4.170 0.000 0.000 0.294 73 I C 1.494 177.587 176.117 -0.039 0.000 1.145 73 I CA -0.002 61.305 61.300 0.012 0.000 1.261 73 I CB 0.361 38.373 38.000 0.020 0.000 1.475 73 I HN -0.068 nan 8.210 nan 0.000 0.533 74 E N 2.870 123.036 120.200 -0.057 0.000 2.364 74 E HA 0.009 4.359 4.350 0.000 0.000 0.196 74 E C 0.277 176.733 176.600 -0.240 0.000 0.990 74 E CA 0.102 56.428 56.400 -0.123 0.000 0.886 74 E CB 0.359 30.006 29.700 -0.089 0.000 0.866 74 E HN 0.530 nan 8.360 nan 0.000 0.493 75 Q N 1.009 120.686 119.800 -0.204 0.000 2.613 75 Q HA 0.091 4.432 4.340 0.000 0.000 0.228 75 Q C -0.771 174.844 176.000 -0.642 0.000 1.318 75 Q CA 0.295 55.883 55.803 -0.359 0.000 0.907 75 Q CB -0.308 28.426 28.738 -0.007 0.000 1.593 75 Q HN 0.179 nan 8.270 nan 0.000 0.559 76 C N 2.012 120.763 119.300 -0.915 0.000 2.408 76 C HA 0.667 5.127 4.460 0.000 0.000 0.321 76 C C -0.512 173.918 174.990 -0.932 0.000 1.245 76 C CA -1.069 57.520 59.018 -0.716 0.000 1.523 76 C CB 0.236 27.794 27.740 -0.304 0.000 2.178 76 C HN 0.728 nan 8.230 nan 0.000 0.488 77 W N 1.388 122.571 121.300 -0.195 0.000 2.950 77 W HA 0.741 5.402 4.660 0.000 0.000 0.340 77 W C -0.587 175.961 176.519 0.049 0.000 1.139 77 W CA -0.915 56.363 57.345 -0.112 0.000 1.188 77 W CB 1.202 30.537 29.460 -0.208 0.000 1.426 77 W HN 0.449 nan 8.180 nan 0.000 0.531 78 V N 2.308 122.385 119.914 0.272 0.000 2.709 78 V HA 0.452 4.572 4.120 0.000 0.000 0.308 78 V C -0.707 175.473 176.094 0.143 0.000 1.062 78 V CA -1.119 61.267 62.300 0.142 0.000 0.901 78 V CB 1.503 33.232 31.823 -0.156 0.000 1.003 78 V HN 0.823 nan 8.190 nan 0.000 0.425 79 C N 6.739 126.113 119.300 0.123 0.000 2.610 79 C HA 0.550 5.010 4.460 0.000 0.000 0.382 79 C C 1.861 176.881 174.990 0.049 0.000 1.287 79 C CA 0.166 59.240 59.018 0.093 0.000 1.640 79 C CB -0.538 27.251 27.740 0.081 0.000 2.335 79 C HN 1.141 nan 8.230 nan 0.000 0.577 80 A N 5.078 127.934 122.820 0.060 0.000 1.933 80 A HA 0.024 4.344 4.320 0.000 0.000 0.218 80 A C 2.351 179.954 177.584 0.031 0.000 1.175 80 A CA 2.047 54.114 52.037 0.051 0.000 0.628 80 A CB -0.756 18.279 19.000 0.058 0.000 0.814 80 A HN 1.294 nan 8.150 nan 0.000 0.444 81 A N -0.672 122.165 122.820 0.028 0.000 1.902 81 A HA -0.127 4.193 4.320 0.000 0.000 0.217 81 A C 2.500 180.090 177.584 0.009 0.000 1.181 81 A CA 2.253 54.301 52.037 0.018 0.000 0.623 81 A CB -1.027 17.984 19.000 0.018 0.000 0.818 81 A HN 0.629 nan 8.150 nan 0.000 0.443 82 S N -0.373 115.329 115.700 0.005 0.000 2.356 82 S HA -0.131 4.339 4.470 0.000 0.000 0.223 82 S C 1.961 176.527 174.600 -0.055 0.000 1.032 82 S CA 1.536 59.725 58.200 -0.018 0.000 1.005 82 S CB -0.552 62.638 63.200 -0.016 0.000 0.867 82 S HN 0.477 nan 8.310 nan 0.000 0.449 83 L N 0.800 121.990 121.223 -0.054 0.000 2.079 83 L HA -0.112 4.228 4.340 0.000 0.000 0.210 83 L C 3.000 179.851 176.870 -0.031 0.000 1.081 83 L CA 1.475 56.277 54.840 -0.064 0.000 0.752 83 L CB -0.476 41.585 42.059 0.003 0.000 0.896 83 L HN 0.297 nan 8.230 nan 0.000 0.433 84 R N -0.120 120.377 120.500 -0.006 0.000 2.066 84 R HA -0.151 4.189 4.340 0.000 0.000 0.232 84 R C 2.180 178.484 176.300 0.007 0.000 1.131 84 R CA 1.297 57.401 56.100 0.006 0.000 0.955 84 R CB -0.277 30.031 30.300 0.013 0.000 0.851 84 R HN 0.425 nan 8.270 nan 0.000 0.432 85 E N 0.329 120.532 120.200 0.005 0.000 2.160 85 E HA -0.184 4.166 4.350 0.000 0.000 0.195 85 E C 1.636 178.253 176.600 0.028 0.000 0.991 85 E CA 1.061 57.472 56.400 0.018 0.000 0.810 85 E CB 0.064 29.776 29.700 0.020 0.000 0.742 85 E HN 0.239 nan 8.360 nan 0.000 0.466 86 R N -0.751 119.749 120.500 0.001 0.000 2.334 86 R HA 0.094 4.434 4.340 0.000 0.000 0.220 86 R C 0.918 177.248 176.300 0.050 0.000 0.917 86 R CA 0.433 56.548 56.100 0.025 0.000 1.073 86 R CB 0.607 30.825 30.300 -0.136 0.000 1.056 86 R HN 0.163 nan 8.270 nan 0.000 0.506 87 G N 1.512 110.331 108.800 0.031 0.000 2.249 87 G HA2 -0.283 3.677 3.960 0.000 0.000 0.273 87 G HA3 -0.283 3.677 3.960 0.000 0.000 0.273 87 G C -0.099 174.823 174.900 0.037 0.000 1.036 87 G CA 0.005 45.129 45.100 0.040 0.000 0.824 87 G HN 0.199 nan 8.290 nan 0.000 0.504 88 L N 0.440 121.671 121.223 0.013 0.000 2.289 88 L HA 0.360 4.700 4.340 0.000 0.000 0.285 88 L C 0.477 177.361 176.870 0.024 0.000 1.049 88 L CA -1.076 53.777 54.840 0.021 0.000 0.804 88 L CB 1.241 43.292 42.059 -0.013 0.000 1.195 88 L HN 0.104 nan 8.230 nan 0.000 0.428 89 D N 5.999 126.403 120.400 0.007 0.000 2.451 89 D HA -0.014 4.627 4.640 0.000 0.000 0.254 89 D C -1.334 174.945 176.300 -0.035 0.000 1.204 89 D CA -1.319 52.667 54.000 -0.024 0.000 0.896 89 D CB 1.276 42.042 40.800 -0.056 0.000 1.136 89 D HN 0.297 nan 8.370 nan 0.000 0.499 90 P HA -0.143 nan 4.420 nan 0.000 0.226 90 P C 0.836 178.085 177.300 -0.085 0.000 1.153 90 P CA 0.717 63.832 63.100 0.025 0.000 0.777 90 P CB 0.505 32.226 31.700 0.035 0.000 0.794 91 Q N -0.437 119.276 119.800 -0.144 0.000 2.320 91 Q HA 0.128 4.468 4.340 0.000 0.000 0.201 91 Q C 0.109 175.906 176.000 -0.339 0.000 0.910 91 Q CA 0.181 55.866 55.803 -0.196 0.000 0.946 91 Q CB -0.832 27.834 28.738 -0.120 0.000 1.062 91 Q HN 0.051 nan 8.270 nan 0.000 0.503 92 T N 3.425 117.683 114.554 -0.494 0.000 2.908 92 T HA 0.068 4.418 4.350 0.000 0.000 0.301 92 T C -2.433 171.746 174.700 -0.868 0.000 1.019 92 T CA -0.702 61.035 62.100 -0.605 0.000 1.152 92 T CB 0.621 69.142 68.868 -0.578 0.000 0.966 92 T HN 0.183 nan 8.240 nan 0.000 0.540 93 P HA 0.194 nan 4.420 nan 0.000 0.260 93 P C -0.407 176.716 177.300 -0.294 0.000 1.651 93 P CA -0.415 62.469 63.100 -0.360 0.000 1.139 93 P CB -0.375 31.206 31.700 -0.198 0.000 1.756 94 F N 1.444 121.305 119.950 -0.150 0.000 2.586 94 F HA -0.081 4.446 4.527 0.000 0.000 0.344 94 F C 2.184 177.856 175.800 -0.214 0.000 1.188 94 F CA -0.300 57.571 58.000 -0.214 0.000 1.359 94 F CB -0.098 38.728 39.000 -0.290 0.000 1.129 94 F HN 0.111 nan 8.300 nan 0.000 0.609 95 V N -0.802 119.086 119.914 -0.043 0.000 3.573 95 V HA 0.159 4.279 4.120 0.000 0.000 0.270 95 V C 0.141 176.150 176.094 -0.142 0.000 1.221 95 V CA 0.283 62.525 62.300 -0.096 0.000 1.163 95 V CB -0.929 30.838 31.823 -0.093 0.000 0.847 95 V HN 0.348 nan 8.190 nan 0.000 0.468 96 V N 0.300 120.080 119.914 -0.223 0.000 2.789 96 V HA 0.459 4.580 4.120 0.000 0.000 0.311 96 V C -0.092 175.905 176.094 -0.161 0.000 1.073 96 V CA -0.594 61.564 62.300 -0.238 0.000 0.921 96 V CB 2.056 33.611 31.823 -0.447 0.000 1.009 96 V HN 0.224 nan 8.190 nan 0.000 0.426 97 E N 3.095 123.221 120.200 -0.124 0.000 2.222 97 E HA 0.288 4.638 4.350 0.000 0.000 0.312 97 E C 0.184 176.697 176.600 -0.145 0.000 1.263 97 E CA 0.013 56.352 56.400 -0.101 0.000 1.356 97 E CB 0.713 30.352 29.700 -0.101 0.000 1.180 97 E HN 0.693 nan 8.360 nan 0.000 0.494 98 A N 1.881 124.620 122.820 -0.135 0.000 2.274 98 A HA 0.383 4.703 4.320 0.000 0.000 0.309 98 A C 0.520 178.075 177.584 -0.048 0.000 1.226 98 A CA -0.669 51.269 52.037 -0.165 0.000 0.853 98 A CB 0.416 19.275 19.000 -0.236 0.000 1.146 98 A HN 0.282 nan 8.150 nan 0.000 0.518 99 T N 1.810 116.332 114.554 -0.054 0.000 2.806 99 T HA 0.607 4.958 4.350 0.000 0.000 0.290 99 T C -2.490 172.347 174.700 0.229 0.000 0.966 99 T CA -1.907 60.249 62.100 0.093 0.000 1.060 99 T CB 1.132 70.060 68.868 0.100 0.000 0.927 99 T HN 0.479 nan 8.240 nan 0.000 0.485 100 P HA 0.329 nan 4.420 nan 0.000 0.271 100 P C -0.892 176.521 177.300 0.188 0.000 1.216 100 P CA -0.457 62.750 63.100 0.177 0.000 0.776 100 P CB 0.787 32.572 31.700 0.141 0.000 0.881 101 L N 1.762 123.079 121.223 0.158 0.000 2.422 101 L HA 0.392 4.733 4.340 0.000 0.000 0.264 101 L C 0.604 177.512 176.870 0.063 0.000 0.984 101 L CA -1.078 53.820 54.840 0.098 0.000 0.819 101 L CB 2.249 44.342 42.059 0.056 0.000 1.330 101 L HN 0.257 nan 8.230 nan 0.000 0.410 102 E N 0.696 120.917 120.200 0.036 0.000 2.371 102 E HA 0.216 4.566 4.350 0.000 0.000 0.257 102 E C 0.763 177.371 176.600 0.014 0.000 1.134 102 E CA 0.243 56.658 56.400 0.026 0.000 0.919 102 E CB 1.257 30.968 29.700 0.018 0.000 1.025 102 E HN 0.711 nan 8.360 nan 0.000 0.438 103 A N 2.731 125.558 122.820 0.012 0.000 1.894 103 A HA -0.344 3.976 4.320 0.000 0.000 0.220 103 A C 1.625 179.202 177.584 -0.012 0.000 1.237 103 A CA 2.960 54.998 52.037 0.002 0.000 0.660 103 A CB -1.141 17.859 19.000 0.001 0.000 0.835 103 A HN 0.765 nan 8.150 nan 0.000 0.461 104 D N 0.159 120.551 120.400 -0.013 0.000 2.106 104 D HA -0.054 4.587 4.640 0.000 0.000 0.191 104 D C 1.855 178.134 176.300 -0.035 0.000 0.997 104 D CA 1.888 55.875 54.000 -0.022 0.000 0.834 104 D CB -0.648 40.143 40.800 -0.016 0.000 0.956 104 D HN 0.500 nan 8.370 nan 0.000 0.448 105 A N 0.357 123.155 122.820 -0.037 0.000 1.877 105 A HA -0.070 4.250 4.320 0.000 0.000 0.216 105 A C 2.296 179.820 177.584 -0.099 0.000 1.186 105 A CA 1.393 53.389 52.037 -0.068 0.000 0.620 105 A CB -1.146 17.814 19.000 -0.067 0.000 0.822 105 A HN 0.324 nan 8.150 nan 0.000 0.443 106 L N -0.650 120.533 121.223 -0.066 0.000 2.042 106 L HA -0.215 4.125 4.340 0.000 0.000 0.210 106 L C 2.695 179.525 176.870 -0.067 0.000 1.076 106 L CA 2.123 56.940 54.840 -0.038 0.000 0.749 106 L CB -0.294 41.792 42.059 0.046 0.000 0.893 106 L HN 0.485 nan 8.230 nan 0.000 0.432 107 R N -0.369 120.090 120.500 -0.068 0.000 2.083 107 R HA -0.202 4.139 4.340 0.000 0.000 0.237 107 R C 2.430 178.682 176.300 -0.080 0.000 1.137 107 R CA 1.909 57.958 56.100 -0.085 0.000 0.951 107 R CB -0.173 30.092 30.300 -0.059 0.000 0.851 107 R HN 0.378 nan 8.270 nan 0.000 0.434 108 R N -0.169 120.294 120.500 -0.062 0.000 2.081 108 R HA -0.151 4.190 4.340 0.000 0.000 0.235 108 R C 2.267 178.552 176.300 -0.026 0.000 1.131 108 R CA 1.522 57.595 56.100 -0.045 0.000 0.960 108 R CB -0.283 29.990 30.300 -0.044 0.000 0.856 108 R HN 0.211 nan 8.270 nan 0.000 0.436 109 E N 1.275 121.449 120.200 -0.043 0.000 2.051 109 E HA -0.171 4.179 4.350 0.000 0.000 0.192 109 E C 1.742 178.472 176.600 0.216 0.000 0.991 109 E CA 0.900 57.324 56.400 0.040 0.000 0.799 109 E CB -0.199 29.407 29.700 -0.157 0.000 0.748 109 E HN 0.129 nan 8.360 nan 0.000 0.449 110 L N 0.173 121.374 121.223 -0.037 0.000 2.131 110 L HA 0.029 4.369 4.340 0.000 0.000 0.210 110 L C 2.004 178.884 176.870 0.016 0.000 1.092 110 L CA 1.969 56.648 54.840 -0.268 0.000 0.759 110 L CB -0.778 40.891 42.059 -0.649 0.000 0.903 110 L HN 0.180 nan 8.230 nan 0.000 0.435 111 A N -1.098 121.724 122.820 0.003 0.000 2.216 111 A HA -0.144 4.177 4.320 0.000 0.000 0.214 111 A C 1.900 179.506 177.584 0.036 0.000 1.160 111 A CA 1.425 53.466 52.037 0.007 0.000 0.725 111 A CB -0.973 18.014 19.000 -0.021 0.000 0.784 111 A HN 0.696 nan 8.150 nan 0.000 0.472 112 N N -1.789 116.964 118.700 0.089 0.000 2.467 112 N HA 0.059 4.799 4.740 0.000 0.000 0.184 112 N C -0.715 174.644 175.510 -0.251 0.000 1.106 112 N CA 0.018 53.029 53.050 -0.065 0.000 0.892 112 N CB 0.088 38.519 38.487 -0.094 0.000 0.969 112 N HN 0.528 nan 8.380 nan 0.000 0.454 113 Y N 0.658 120.979 120.300 0.035 0.000 2.352 113 Y HA 0.158 4.708 4.550 0.000 0.000 0.326 113 Y C 1.096 176.997 175.900 0.003 0.000 1.166 113 Y CA -0.887 57.239 58.100 0.043 0.000 1.182 113 Y CB 0.913 39.420 38.460 0.078 0.000 1.216 113 Y HN -0.055 nan 8.280 nan 0.000 0.474 114 D N 0.905 121.359 120.400 0.091 0.000 2.213 114 D HA 0.021 4.662 4.640 0.000 0.000 0.205 114 D C -0.321 176.001 176.300 0.038 0.000 0.961 114 D CA 1.164 55.189 54.000 0.041 0.000 0.853 114 D CB 0.546 41.359 40.800 0.022 0.000 0.967 114 D HN 0.135 nan 8.370 nan 0.000 0.496 115 V N 1.545 121.497 119.914 0.063 0.000 2.709 115 V HA 0.388 4.508 4.120 0.000 0.000 0.308 115 V C -0.342 175.728 176.094 -0.040 0.000 1.062 115 V CA -0.704 61.593 62.300 -0.006 0.000 0.901 115 V CB 2.774 34.580 31.823 -0.028 0.000 1.003 115 V HN -0.092 nan 8.190 nan 0.000 0.425 116 I N 5.304 125.812 120.570 -0.104 0.000 2.418 116 I HA 0.488 4.658 4.170 0.000 0.000 0.287 116 I C -0.969 175.010 176.117 -0.231 0.000 1.008 116 I CA -0.422 60.783 61.300 -0.158 0.000 1.104 116 I CB 1.835 39.750 38.000 -0.141 0.000 1.264 116 I HN 0.322 nan 8.210 nan 0.000 0.438 117 L N 6.626 127.657 121.223 -0.321 0.000 2.319 117 L HA 0.545 4.885 4.340 0.000 0.000 0.281 117 L C -0.089 176.559 176.870 -0.370 0.000 1.005 117 L CA -0.497 54.112 54.840 -0.386 0.000 0.828 117 L CB 1.641 43.436 42.059 -0.440 0.000 1.227 117 L HN 0.559 nan 8.230 nan 0.000 0.415 118 R N 2.904 123.107 120.500 -0.495 0.000 2.346 118 R HA 0.663 5.003 4.340 0.000 0.000 0.311 118 R C -1.384 174.472 176.300 -0.740 0.000 0.983 118 R CA -0.283 55.564 56.100 -0.423 0.000 0.880 118 R CB 1.006 31.147 30.300 -0.266 0.000 1.100 118 R HN 0.337 nan 8.270 nan 0.000 0.453 119 F N 0.000 119.814 119.950 -0.227 0.000 2.286 119 F HA 0.000 4.527 4.527 0.000 0.000 0.279 119 F CA 0.000 57.857 58.000 -0.238 0.000 1.383 119 F CB 0.000 38.734 39.000 -0.443 0.000 1.145 119 F HN 0.000 nan 8.300 nan 0.000 0.574