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 1mai_1_A DATA FIRST_RESID 12 DATA SEQUENCE GLQDDPDLQA LLKGSQLLKV KSSSWRRERF YKLQEDCKTI WQESRKVMRS DATA SEQUENCE PESQLFSIED IQEVRMGHRT EGLEKFARDI PEDRCFSIVF KDQRNTLDLI DATA SEQUENCE APSPADAQHW VQGLRKIIH 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 12 G C 0.000 174.880 174.900 -0.033 0.000 0.946 12 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 13 L N -1.389 119.808 121.223 -0.043 0.000 3.470 13 L HA -0.386 3.950 4.340 -0.007 0.000 0.053 13 L C 2.272 179.109 176.870 -0.055 0.000 4.368 13 L CA 3.633 58.442 54.840 -0.052 0.000 0.630 13 L CB -1.144 40.891 42.059 -0.041 0.000 3.505 13 L HN 0.750 nan 8.230 nan 0.000 0.689 14 Q N -1.667 118.107 119.800 -0.043 0.000 2.172 14 Q HA -0.086 4.250 4.340 -0.007 0.000 0.200 14 Q C 1.557 177.533 176.000 -0.041 0.000 0.964 14 Q CA 1.984 57.762 55.803 -0.041 0.000 0.855 14 Q CB -0.084 28.636 28.738 -0.030 0.000 0.918 14 Q HN 0.792 nan 8.270 nan 0.000 0.444 15 D N -0.372 120.006 120.400 -0.037 0.000 2.367 15 D HA -0.002 4.634 4.640 -0.007 0.000 0.207 15 D C -0.457 175.819 176.300 -0.040 0.000 1.034 15 D CA 0.238 54.218 54.000 -0.034 0.000 0.861 15 D CB 0.236 41.021 40.800 -0.025 0.000 0.943 15 D HN 0.110 nan 8.370 nan 0.000 0.515 16 D N 0.651 121.021 120.400 -0.050 0.000 2.316 16 D HA 0.044 4.680 4.640 -0.007 0.000 0.245 16 D C -1.516 174.734 176.300 -0.084 0.000 1.171 16 D CA -1.894 52.072 54.000 -0.057 0.000 0.856 16 D CB 2.126 42.892 40.800 -0.057 0.000 1.090 16 D HN -0.030 nan 8.370 nan 0.000 0.476 17 P HA -0.130 nan 4.420 nan 0.000 0.218 17 P C 0.616 177.777 177.300 -0.231 0.000 1.149 17 P CA 0.830 63.855 63.100 -0.125 0.000 0.817 17 P CB 0.693 32.354 31.700 -0.064 0.000 0.785 18 D N 0.260 120.570 120.400 -0.149 0.000 2.084 18 D HA -0.058 4.578 4.640 -0.007 0.000 0.196 18 D C 2.291 178.427 176.300 -0.274 0.000 0.985 18 D CA 0.934 54.830 54.000 -0.173 0.000 0.826 18 D CB -0.697 40.073 40.800 -0.051 0.000 0.978 18 D HN 0.208 nan 8.370 nan 0.000 0.456 19 L N 0.657 121.758 121.223 -0.202 0.000 2.131 19 L HA -0.173 4.163 4.340 -0.007 0.000 0.210 19 L C 2.559 179.304 176.870 -0.208 0.000 1.092 19 L CA 0.985 55.702 54.840 -0.205 0.000 0.759 19 L CB -0.366 41.612 42.059 -0.134 0.000 0.903 19 L HN 0.015 nan 8.230 nan 0.000 0.435 20 Q N -0.284 119.401 119.800 -0.191 0.000 2.124 20 Q HA -0.186 4.150 4.340 -0.007 0.000 0.202 20 Q C 2.449 178.325 176.000 -0.206 0.000 0.977 20 Q CA 1.619 57.323 55.803 -0.165 0.000 0.850 20 Q CB -0.207 28.446 28.738 -0.142 0.000 0.901 20 Q HN 0.565 nan 8.270 nan 0.000 0.429 21 A N 0.817 123.444 122.820 -0.321 0.000 1.898 21 A HA -0.132 4.184 4.320 -0.007 0.000 0.216 21 A C 2.036 179.439 177.584 -0.302 0.000 1.181 21 A CA 0.964 52.793 52.037 -0.346 0.000 0.620 21 A CB -0.603 18.005 19.000 -0.653 0.000 0.819 21 A HN 0.276 nan 8.150 nan 0.000 0.442 22 L N -0.583 120.375 121.223 -0.441 0.000 2.083 22 L HA -0.155 4.181 4.340 -0.007 0.000 0.209 22 L C 2.439 179.154 176.870 -0.257 0.000 1.083 22 L CA 0.947 55.442 54.840 -0.575 0.000 0.752 22 L CB -0.729 40.867 42.059 -0.771 0.000 0.899 22 L HN 0.362 nan 8.230 nan 0.000 0.433 23 L N -0.190 120.929 121.223 -0.173 0.000 2.191 23 L HA -0.195 4.141 4.340 -0.007 0.000 0.212 23 L C 2.513 179.378 176.870 -0.008 0.000 1.103 23 L CA 1.250 56.047 54.840 -0.072 0.000 0.769 23 L CB -0.371 41.647 42.059 -0.068 0.000 0.908 23 L HN 0.263 nan 8.230 nan 0.000 0.438 24 K N -0.184 120.210 120.400 -0.011 0.000 2.243 24 K HA 0.143 4.459 4.320 -0.007 0.000 0.201 24 K C 0.856 177.566 176.600 0.184 0.000 1.051 24 K CA 0.513 56.843 56.287 0.072 0.000 0.970 24 K CB 0.118 32.645 32.500 0.047 0.000 0.755 24 K HN 0.346 nan 8.250 nan 0.000 0.465 25 G N 0.495 109.351 108.800 0.094 0.000 2.690 25 G HA2 -0.158 3.799 3.960 -0.007 0.000 0.686 25 G HA3 -0.158 3.799 3.960 -0.007 0.000 0.686 25 G C -0.794 174.144 174.900 0.063 0.000 1.277 25 G CA -0.693 44.394 45.100 -0.022 0.000 0.799 25 G HN 0.107 nan 8.290 nan 0.000 0.613 26 S N 0.592 116.269 115.700 -0.039 0.000 2.564 26 S HA 0.653 5.119 4.470 -0.007 0.000 0.274 26 S C -0.820 173.881 174.600 0.168 0.000 1.124 26 S CA -0.883 57.464 58.200 0.244 0.000 0.869 26 S CB 2.055 65.589 63.200 0.557 0.000 1.105 26 S HN 0.737 nan 8.310 nan 0.000 0.472 27 Q N 1.935 121.935 119.800 0.333 0.000 2.349 27 Q HA 0.506 4.842 4.340 -0.007 0.000 0.254 27 Q C -0.792 175.337 176.000 0.215 0.000 0.980 27 Q CA 0.060 56.058 55.803 0.326 0.000 0.924 27 Q CB 0.818 29.731 28.738 0.292 0.000 1.209 27 Q HN 0.545 nan 8.270 nan 0.000 0.445 28 L N 1.787 123.129 121.223 0.197 0.000 2.271 28 L HA 0.605 4.941 4.340 -0.007 0.000 0.265 28 L C -0.243 176.695 176.870 0.115 0.000 1.013 28 L CA -1.137 53.775 54.840 0.121 0.000 0.820 28 L CB 1.302 43.368 42.059 0.012 0.000 1.352 28 L HN 0.332 nan 8.230 nan 0.000 0.443 29 L N 1.564 122.818 121.223 0.051 0.000 2.313 29 L HA 0.445 4.781 4.340 -0.007 0.000 0.283 29 L C -0.234 176.665 176.870 0.049 0.000 1.013 29 L CA -0.415 54.453 54.840 0.046 0.000 0.816 29 L CB 1.613 43.684 42.059 0.019 0.000 1.236 29 L HN 0.456 nan 8.230 nan 0.000 0.419 30 K N 3.001 123.485 120.400 0.140 0.000 2.227 30 K HA 0.452 4.769 4.320 -0.007 0.000 0.280 30 K C -1.094 175.668 176.600 0.270 0.000 1.041 30 K CA -0.540 55.863 56.287 0.194 0.000 0.905 30 K CB 1.532 34.233 32.500 0.334 0.000 1.068 30 K HN 0.324 nan 8.250 nan 0.000 0.470 31 V N 6.104 126.109 119.914 0.152 0.000 2.383 31 V HA 0.189 4.306 4.120 -0.007 0.000 0.275 31 V C 0.603 176.782 176.094 0.143 0.000 1.036 31 V CA -0.343 62.061 62.300 0.173 0.000 0.889 31 V CB 1.310 33.212 31.823 0.130 0.000 0.985 31 V HN 0.803 nan 8.190 nan 0.000 0.459 32 K N 2.270 122.739 120.400 0.116 0.000 2.474 32 K HA 0.294 4.610 4.320 -0.007 0.000 0.202 32 K C 0.664 177.037 176.600 -0.378 0.000 1.248 32 K CA 0.643 56.856 56.287 -0.124 0.000 0.946 32 K CB 1.184 33.396 32.500 -0.480 0.000 1.102 32 K HN 0.787 nan 8.250 nan 0.000 0.541 33 S N -1.568 113.755 115.700 -0.628 0.000 2.800 33 S HA 0.295 4.761 4.470 -0.007 0.000 0.293 33 S C 0.779 174.770 174.600 -1.016 0.000 1.209 33 S CA -0.330 56.972 58.200 -1.497 0.000 0.884 33 S CB 0.942 63.755 63.200 -0.644 0.000 1.244 33 S HN -0.125 nan 8.310 nan 0.000 0.540 34 S N 1.320 116.633 115.700 -0.645 0.000 2.383 34 S HA -0.044 4.422 4.470 -0.007 0.000 0.227 34 S C 2.059 176.621 174.600 -0.063 0.000 1.026 34 S CA 1.700 59.832 58.200 -0.114 0.000 0.981 34 S CB -0.642 62.574 63.200 0.026 0.000 0.818 34 S HN 0.883 nan 8.310 nan 0.000 0.472 35 S N -0.602 115.052 115.700 -0.076 0.000 2.412 35 S HA 0.047 4.513 4.470 -0.007 0.000 0.223 35 S C 0.365 174.956 174.600 -0.015 0.000 1.048 35 S CA -0.343 57.839 58.200 -0.031 0.000 0.954 35 S CB -0.694 62.497 63.200 -0.015 0.000 0.840 35 S HN 0.577 nan 8.310 nan 0.000 0.503 36 W N 3.778 124.982 121.300 -0.161 0.000 2.659 36 W HA 0.450 5.106 4.660 -0.007 0.000 0.342 36 W C 0.480 176.930 176.519 -0.115 0.000 1.287 36 W CA -0.381 56.886 57.345 -0.130 0.000 1.460 36 W CB 0.166 29.538 29.460 -0.146 0.000 1.503 36 W HN 0.216 nan 8.180 nan 0.000 0.483 37 R N 5.915 126.359 120.500 -0.094 0.000 2.713 37 R HA 0.351 4.687 4.340 -0.007 0.000 0.282 37 R C -1.004 175.148 176.300 -0.247 0.000 1.472 37 R CA -0.586 55.497 56.100 -0.029 0.000 1.060 37 R CB 0.466 30.760 30.300 -0.009 0.000 1.237 37 R HN 0.484 nan 8.270 nan 0.000 0.484 38 R N 1.594 121.884 120.500 -0.351 0.000 2.803 38 R HA 0.244 4.580 4.340 -0.007 0.000 0.276 38 R C -0.844 175.377 176.300 -0.131 0.000 0.978 38 R CA -0.989 54.867 56.100 -0.406 0.000 0.939 38 R CB 2.291 32.063 30.300 -0.880 0.000 1.179 38 R HN 0.468 nan 8.270 nan 0.000 0.472 39 E N 2.313 122.459 120.200 -0.090 0.000 2.360 39 E HA 0.040 4.386 4.350 -0.007 0.000 0.269 39 E C -0.652 175.973 176.600 0.042 0.000 1.022 39 E CA 0.030 56.437 56.400 0.010 0.000 0.887 39 E CB 0.593 30.304 29.700 0.018 0.000 0.990 39 E HN 0.180 nan 8.360 nan 0.000 0.426 40 R N 3.574 124.129 120.500 0.092 0.000 2.548 40 R HA 0.251 4.587 4.340 -0.007 0.000 0.280 40 R C -1.309 175.001 176.300 0.016 0.000 1.061 40 R CA -0.797 55.312 56.100 0.015 0.000 0.915 40 R CB 1.025 31.305 30.300 -0.033 0.000 1.210 40 R HN 0.508 nan 8.270 nan 0.000 0.442 41 F N 2.875 122.748 119.950 -0.127 0.000 2.394 41 F HA 0.457 4.978 4.527 -0.011 0.000 0.340 41 F C -0.960 174.754 175.800 -0.144 0.000 1.105 41 F CA -0.226 57.794 58.000 0.033 0.000 1.124 41 F CB 0.618 39.742 39.000 0.206 0.000 1.145 41 F HN 0.374 nan 8.300 nan 0.000 0.505 42 Y N 4.346 124.425 120.300 -0.367 0.000 2.462 42 Y HA 0.513 5.058 4.550 -0.008 0.000 0.346 42 Y C -0.619 175.203 175.900 -0.130 0.000 0.976 42 Y CA -1.065 56.954 58.100 -0.135 0.000 1.044 42 Y CB 2.109 40.388 38.460 -0.302 0.000 1.230 42 Y HN 0.508 nan 8.280 nan 0.000 0.455 43 K N 2.957 123.562 120.400 0.341 0.000 2.588 43 K HA 0.415 4.731 4.320 -0.007 0.000 0.250 43 K C -2.117 174.638 176.600 0.258 0.000 0.972 43 K CA -0.819 55.625 56.287 0.262 0.000 0.821 43 K CB 1.515 34.161 32.500 0.244 0.000 1.249 43 K HN 0.636 nan 8.250 nan 0.000 0.442 44 L N 3.808 125.113 121.223 0.136 0.000 2.410 44 L HA 0.197 4.533 4.340 -0.007 0.000 0.273 44 L C -0.279 176.614 176.870 0.039 0.000 1.152 44 L CA 0.558 55.425 54.840 0.045 0.000 0.855 44 L CB 0.849 42.856 42.059 -0.086 0.000 1.129 44 L HN 0.598 nan 8.230 nan 0.000 0.463 45 Q N 3.455 123.279 119.800 0.041 0.000 2.312 45 Q HA 0.111 4.447 4.340 -0.007 0.000 0.236 45 Q C 0.892 176.897 176.000 0.008 0.000 0.965 45 Q CA -0.460 55.365 55.803 0.037 0.000 0.894 45 Q CB 0.766 29.533 28.738 0.049 0.000 1.225 45 Q HN 0.610 nan 8.270 nan 0.000 0.478 46 E N 1.453 121.656 120.200 0.005 0.000 2.171 46 E HA -0.206 4.141 4.350 -0.007 0.000 0.197 46 E C 1.017 177.614 176.600 -0.006 0.000 0.997 46 E CA 1.508 57.905 56.400 -0.006 0.000 0.810 46 E CB -0.057 29.640 29.700 -0.005 0.000 0.738 46 E HN 0.650 nan 8.360 nan 0.000 0.467 47 D N -0.183 120.219 120.400 0.002 0.000 2.378 47 D HA -0.102 4.534 4.640 -0.007 0.000 0.227 47 D C 0.653 176.953 176.300 0.000 0.000 1.012 47 D CA 0.167 54.169 54.000 0.003 0.000 0.905 47 D CB -0.654 40.153 40.800 0.011 0.000 0.895 47 D HN 0.071 nan 8.370 nan 0.000 0.532 48 C N -0.399 118.897 119.300 -0.006 0.000 4.233 48 C HA -0.194 4.262 4.460 -0.007 0.000 0.292 48 C C 1.503 176.492 174.990 -0.002 0.000 1.469 48 C CA 1.059 60.069 59.018 -0.013 0.000 2.013 48 C CB -2.095 25.633 27.740 -0.020 0.000 1.282 48 C HN 0.518 nan 8.230 nan 0.000 0.796 49 K N -0.870 119.534 120.400 0.007 0.000 2.399 49 K HA 0.099 4.415 4.320 -0.007 0.000 0.196 49 K C 0.933 177.545 176.600 0.020 0.000 1.117 49 K CA 1.176 57.474 56.287 0.019 0.000 0.965 49 K CB 0.550 33.064 32.500 0.024 0.000 0.983 49 K HN 0.701 nan 8.250 nan 0.000 0.531 50 T N -1.458 113.099 114.554 0.004 0.000 2.916 50 T HA 0.650 4.996 4.350 -0.007 0.000 0.292 50 T C -0.525 174.128 174.700 -0.079 0.000 1.064 50 T CA -0.834 61.247 62.100 -0.031 0.000 1.011 50 T CB 1.754 70.627 68.868 0.008 0.000 1.152 50 T HN -0.082 nan 8.240 nan 0.000 0.510 51 I N 1.225 121.641 120.570 -0.258 0.000 2.498 51 I HA 0.432 4.598 4.170 -0.007 0.000 0.290 51 I C -1.169 174.850 176.117 -0.163 0.000 1.032 51 I CA -0.870 60.276 61.300 -0.258 0.000 1.073 51 I CB 1.971 39.600 38.000 -0.618 0.000 1.251 51 I HN 0.784 nan 8.210 nan 0.000 0.426 52 W N 7.326 128.592 121.300 -0.058 0.000 2.365 52 W HA 0.434 5.091 4.660 -0.004 0.000 0.316 52 W C -0.636 175.914 176.519 0.053 0.000 1.164 52 W CA -0.094 57.262 57.345 0.019 0.000 1.204 52 W CB 0.952 30.458 29.460 0.076 0.000 1.213 52 W HN 0.437 nan 8.180 nan 0.000 0.539 53 Q N 4.035 123.393 119.800 -0.738 0.000 2.347 53 Q HA 0.312 4.649 4.340 -0.007 0.000 0.271 53 Q C -0.856 174.359 176.000 -1.309 0.000 1.064 53 Q CA -1.002 54.345 55.803 -0.761 0.000 0.800 53 Q CB 2.338 30.960 28.738 -0.192 0.000 1.304 53 Q HN 0.633 nan 8.270 nan 0.000 0.438 54 E N 1.575 121.184 120.200 -0.986 0.000 2.404 54 E HA 0.229 4.575 4.350 -0.007 0.000 0.261 54 E C -1.114 175.270 176.600 -0.360 0.000 1.074 54 E CA 0.062 56.108 56.400 -0.589 0.000 0.917 54 E CB 1.044 30.707 29.700 -0.061 0.000 0.965 54 E HN 0.584 nan 8.360 nan 0.000 0.433 55 S N 2.279 117.861 115.700 -0.196 0.000 2.556 55 S HA 0.463 4.929 4.470 -0.007 0.000 0.271 55 S C -0.540 174.054 174.600 -0.009 0.000 1.135 55 S CA -0.775 57.369 58.200 -0.094 0.000 0.858 55 S CB 1.267 64.394 63.200 -0.122 0.000 1.114 55 S HN 0.537 nan 8.310 nan 0.000 0.468 56 R N 1.801 122.319 120.500 0.031 0.000 2.616 56 R HA 0.263 4.599 4.340 -0.007 0.000 0.427 56 R C -0.490 175.839 176.300 0.049 0.000 1.030 56 R CA -0.231 55.900 56.100 0.050 0.000 1.133 56 R CB 0.277 30.622 30.300 0.075 0.000 1.444 56 R HN 0.550 nan 8.270 nan 0.000 0.578 57 K N 0.578 120.992 120.400 0.024 0.000 2.414 57 K HA 0.059 4.375 4.320 -0.007 0.000 0.272 57 K C 1.408 178.014 176.600 0.011 0.000 0.993 57 K CA -0.212 56.081 56.287 0.011 0.000 0.964 57 K CB 1.316 33.806 32.500 -0.016 0.000 0.925 57 K HN -0.260 nan 8.250 nan 0.000 0.487 58 V N 2.333 122.252 119.914 0.009 0.000 2.250 58 V HA -0.247 3.869 4.120 -0.007 0.000 0.250 58 V C 1.392 177.489 176.094 0.005 0.000 1.060 58 V CA 1.747 64.052 62.300 0.008 0.000 1.030 58 V CB -0.309 31.517 31.823 0.004 0.000 0.643 58 V HN 0.719 nan 8.190 nan 0.000 0.445 59 M N 0.955 120.554 119.600 -0.002 0.000 3.344 59 M HA 0.271 4.747 4.480 -0.007 0.000 0.224 59 M C 0.377 176.675 176.300 -0.004 0.000 1.164 59 M CA -0.189 55.110 55.300 -0.002 0.000 1.135 59 M CB -0.257 32.340 32.600 -0.006 0.000 1.228 59 M HN 0.366 nan 8.290 nan 0.000 0.586 60 R N 0.041 120.541 120.500 0.001 0.000 2.583 60 R HA 0.783 5.119 4.340 -0.007 0.000 0.268 60 R C -0.811 175.495 176.300 0.010 0.000 1.101 60 R CA -0.233 55.866 56.100 -0.002 0.000 1.180 60 R CB 0.704 31.002 30.300 -0.003 0.000 1.128 60 R HN 0.447 nan 8.270 nan 0.000 0.568 61 S N -0.365 115.341 115.700 0.011 0.000 2.547 61 S HA 0.288 4.754 4.470 -0.007 0.000 0.270 61 S C -2.555 172.073 174.600 0.046 0.000 1.150 61 S CA -1.276 56.941 58.200 0.030 0.000 0.850 61 S CB 2.270 65.482 63.200 0.020 0.000 1.118 61 S HN 0.421 nan 8.310 nan 0.000 0.461 62 P HA -0.149 nan 4.420 nan 0.000 0.216 62 P C 1.372 178.733 177.300 0.103 0.000 1.153 62 P CA 1.602 64.781 63.100 0.131 0.000 0.858 62 P CB 0.146 31.920 31.700 0.124 0.000 0.789 63 E N -0.236 120.003 120.200 0.065 0.000 2.208 63 E HA -0.125 4.221 4.350 -0.007 0.000 0.193 63 E C 1.829 178.444 176.600 0.025 0.000 0.988 63 E CA 1.528 57.959 56.400 0.051 0.000 0.828 63 E CB -0.914 28.809 29.700 0.039 0.000 0.763 63 E HN 0.200 nan 8.360 nan 0.000 0.478 64 S N -0.331 115.371 115.700 0.004 0.000 2.447 64 S HA -0.128 4.338 4.470 -0.007 0.000 0.233 64 S C 1.570 176.134 174.600 -0.060 0.000 1.006 64 S CA 0.667 58.852 58.200 -0.026 0.000 0.957 64 S CB -0.271 62.908 63.200 -0.035 0.000 0.773 64 S HN 0.338 nan 8.310 nan 0.000 0.507 65 Q N 0.403 120.146 119.800 -0.096 0.000 2.322 65 Q HA 0.316 4.652 4.340 -0.007 0.000 0.203 65 Q C -0.738 175.097 176.000 -0.275 0.000 0.923 65 Q CA 0.032 55.659 55.803 -0.293 0.000 0.949 65 Q CB 0.156 28.595 28.738 -0.499 0.000 1.039 65 Q HN 0.399 nan 8.270 nan 0.000 0.496 66 L N 0.805 122.005 121.223 -0.039 0.000 2.362 66 L HA 0.557 4.893 4.340 -0.007 0.000 0.271 66 L C -0.573 176.366 176.870 0.115 0.000 1.002 66 L CA -0.836 54.017 54.840 0.023 0.000 0.818 66 L CB 1.264 43.373 42.059 0.084 0.000 1.298 66 L HN 0.045 nan 8.230 nan 0.000 0.420 67 F N -0.419 119.556 119.950 0.041 0.000 2.601 67 F HA 0.671 5.195 4.527 -0.005 0.000 0.309 67 F C -0.167 175.689 175.800 0.093 0.000 1.089 67 F CA -1.044 56.972 58.000 0.027 0.000 0.940 67 F CB 1.574 40.551 39.000 -0.037 0.000 1.273 67 F HN 0.374 nan 8.300 nan 0.000 0.450 68 S N 2.848 118.730 115.700 0.304 0.000 2.565 68 S HA 0.380 4.846 4.470 -0.007 0.000 0.274 68 S C 1.138 175.926 174.600 0.313 0.000 1.309 68 S CA -0.742 57.583 58.200 0.209 0.000 1.043 68 S CB 0.497 63.787 63.200 0.151 0.000 0.939 68 S HN 0.671 nan 8.310 nan 0.000 0.504 69 I N 3.520 124.203 120.570 0.188 0.000 2.493 69 I HA -0.068 4.098 4.170 -0.007 0.000 0.254 69 I C 2.161 178.377 176.117 0.165 0.000 1.160 69 I CA 1.267 62.681 61.300 0.189 0.000 1.445 69 I CB -1.137 36.917 38.000 0.091 0.000 1.086 69 I HN 0.797 nan 8.210 nan 0.000 0.433 70 E N 0.203 120.487 120.200 0.139 0.000 2.333 70 E HA -0.238 4.109 4.350 -0.007 0.000 0.198 70 E C 0.917 177.600 176.600 0.139 0.000 1.007 70 E CA 0.765 57.231 56.400 0.110 0.000 0.845 70 E CB -0.037 29.714 29.700 0.086 0.000 0.766 70 E HN 0.362 nan 8.360 nan 0.000 0.507 71 D N -0.115 120.416 120.400 0.219 0.000 2.340 71 D HA 0.075 4.711 4.640 -0.007 0.000 0.217 71 D C -0.216 176.284 176.300 0.334 0.000 1.081 71 D CA 0.023 54.179 54.000 0.260 0.000 0.842 71 D CB 0.302 41.263 40.800 0.268 0.000 0.934 71 D HN 0.013 nan 8.370 nan 0.000 0.511 72 I N 1.150 121.849 120.570 0.215 0.000 2.336 72 I HA 0.176 4.342 4.170 -0.007 0.000 0.292 72 I C 1.299 177.416 176.117 -0.000 0.000 0.991 72 I CA -0.467 60.862 61.300 0.048 0.000 1.227 72 I CB 1.887 39.904 38.000 0.027 0.000 1.366 72 I HN -0.107 nan 8.210 nan 0.000 0.466 73 Q N 4.680 124.451 119.800 -0.047 0.000 2.165 73 Q HA 0.025 4.362 4.340 -0.007 0.000 0.197 73 Q C -0.036 175.955 176.000 -0.014 0.000 0.952 73 Q CA 0.868 56.661 55.803 -0.016 0.000 0.848 73 Q CB 0.538 29.265 28.738 -0.019 0.000 0.931 73 Q HN 0.786 nan 8.270 nan 0.000 0.470 74 E N -1.745 118.421 120.200 -0.056 0.000 2.422 74 E HA 0.460 4.806 4.350 -0.007 0.000 0.280 74 E C -1.489 175.083 176.600 -0.047 0.000 1.091 74 E CA -0.709 55.683 56.400 -0.014 0.000 0.849 74 E CB 1.435 31.143 29.700 0.014 0.000 1.353 74 E HN -0.158 nan 8.360 nan 0.000 0.449 75 V N 1.194 121.113 119.914 0.009 0.000 2.525 75 V HA 0.487 4.603 4.120 -0.007 0.000 0.299 75 V C -0.494 175.636 176.094 0.060 0.000 1.034 75 V CA -0.749 61.576 62.300 0.041 0.000 0.863 75 V CB 1.416 33.279 31.823 0.067 0.000 0.999 75 V HN 0.556 nan 8.190 nan 0.000 0.423 76 R N 3.738 124.278 120.500 0.067 0.000 2.474 76 R HA 0.726 5.062 4.340 -0.007 0.000 0.295 76 R C -0.583 175.780 176.300 0.106 0.000 0.980 76 R CA -0.807 55.330 56.100 0.061 0.000 0.934 76 R CB 1.899 32.217 30.300 0.029 0.000 1.101 76 R HN 0.632 nan 8.270 nan 0.000 0.469 77 M N 1.450 121.096 119.600 0.077 0.000 2.300 77 M HA 0.474 4.950 4.480 -0.007 0.000 0.348 77 M C 0.080 176.419 176.300 0.066 0.000 1.151 77 M CA 0.609 55.960 55.300 0.084 0.000 1.046 77 M CB 1.780 34.407 32.600 0.044 0.000 1.647 77 M HN 0.808 nan 8.290 nan 0.000 0.451 78 G N 2.620 111.453 108.800 0.055 0.000 2.698 78 G HA2 -0.187 3.769 3.960 -0.007 0.000 0.225 78 G HA3 -0.187 3.769 3.960 -0.007 0.000 0.225 78 G C -1.133 173.761 174.900 -0.009 0.000 1.345 78 G CA -0.578 44.551 45.100 0.047 0.000 0.871 78 G HN 0.970 nan 8.290 nan 0.000 0.540 79 H N 1.331 120.409 119.070 0.013 0.000 3.045 79 H HA 0.415 4.967 4.556 -0.006 0.000 0.254 79 H C 1.445 176.764 175.328 -0.014 0.000 1.747 79 H CA -0.114 55.931 56.048 -0.005 0.000 1.444 79 H CB 0.327 30.082 29.762 -0.012 0.000 1.778 79 H HN 0.360 nan 8.280 nan 0.000 0.544 80 R N 1.054 121.588 120.500 0.057 0.000 2.507 80 R HA 0.130 4.466 4.340 -0.007 0.000 0.298 80 R C -0.016 176.285 176.300 0.001 0.000 0.999 80 R CA -0.003 56.114 56.100 0.029 0.000 1.082 80 R CB -0.001 30.312 30.300 0.023 0.000 1.246 80 R HN 0.508 nan 8.270 nan 0.000 0.553 81 T N -3.583 110.966 114.554 -0.009 0.000 2.883 81 T HA 0.353 4.699 4.350 -0.007 0.000 0.296 81 T C 0.857 175.527 174.700 -0.051 0.000 1.117 81 T CA -0.793 61.287 62.100 -0.033 0.000 1.006 81 T CB 2.499 71.340 68.868 -0.045 0.000 1.191 81 T HN -0.287 nan 8.240 nan 0.000 0.508 82 E N 1.307 121.463 120.200 -0.072 0.000 2.051 82 E HA -0.039 4.307 4.350 -0.007 0.000 0.192 82 E C 2.288 178.755 176.600 -0.222 0.000 0.991 82 E CA 1.999 58.324 56.400 -0.126 0.000 0.799 82 E CB -0.963 28.671 29.700 -0.111 0.000 0.748 82 E HN 0.917 nan 8.360 nan 0.000 0.449 83 G N 0.555 109.259 108.800 -0.160 0.000 2.422 83 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.218 83 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.218 83 G C 1.534 176.366 174.900 -0.113 0.000 1.146 83 G CA 0.524 45.529 45.100 -0.159 0.000 0.769 83 G HN 0.200 nan 8.290 nan 0.000 0.547 84 L N 0.344 121.537 121.223 -0.050 0.000 2.179 84 L HA 0.195 4.531 4.340 -0.007 0.000 0.208 84 L C 2.627 179.549 176.870 0.087 0.000 1.096 84 L CA 1.234 56.077 54.840 0.005 0.000 0.779 84 L CB -0.467 41.559 42.059 -0.055 0.000 0.922 84 L HN 0.307 nan 8.230 nan 0.000 0.443 85 E N -0.994 119.208 120.200 0.003 0.000 2.152 85 E HA -0.176 4.171 4.350 -0.007 0.000 0.192 85 E C 1.930 178.475 176.600 -0.092 0.000 0.983 85 E CA 0.945 57.343 56.400 -0.005 0.000 0.818 85 E CB 0.111 29.783 29.700 -0.046 0.000 0.758 85 E HN 0.427 nan 8.360 nan 0.000 0.467 86 K N -0.308 119.935 120.400 -0.261 0.000 2.168 86 K HA 0.049 4.365 4.320 -0.007 0.000 0.201 86 K C 1.362 177.831 176.600 -0.219 0.000 1.049 86 K CA 0.611 56.674 56.287 -0.373 0.000 0.974 86 K CB 0.190 32.210 32.500 -0.801 0.000 0.792 86 K HN 0.063 nan 8.250 nan 0.000 0.463 87 F N 0.054 120.034 119.950 0.050 0.000 2.749 87 F HA 0.267 4.790 4.527 -0.007 0.000 0.300 87 F C 1.125 176.964 175.800 0.065 0.000 1.103 87 F CA -0.446 57.585 58.000 0.052 0.000 1.342 87 F CB 0.304 39.332 39.000 0.046 0.000 1.098 87 F HN -0.120 nan 8.300 nan 0.000 0.586 88 A N -0.410 122.546 122.820 0.227 0.000 2.705 88 A HA 0.361 4.677 4.320 -0.007 0.000 0.294 88 A C 1.571 179.330 177.584 0.293 0.000 1.039 88 A CA -0.339 51.821 52.037 0.205 0.000 1.005 88 A CB -0.090 18.974 19.000 0.105 0.000 1.192 88 A HN -0.095 nan 8.150 nan 0.000 0.513 89 R N 1.473 122.082 120.500 0.182 0.000 2.105 89 R HA -0.143 4.193 4.340 -0.007 0.000 0.239 89 R C 1.221 177.576 176.300 0.092 0.000 1.135 89 R CA 1.729 57.874 56.100 0.075 0.000 0.967 89 R CB -0.371 29.939 30.300 0.016 0.000 0.861 89 R HN 0.815 nan 8.270 nan 0.000 0.442 90 D N 0.055 120.520 120.400 0.108 0.000 2.312 90 D HA -0.104 4.532 4.640 -0.007 0.000 0.211 90 D C 0.547 176.912 176.300 0.108 0.000 0.964 90 D CA 0.404 54.455 54.000 0.086 0.000 0.877 90 D CB 0.055 40.898 40.800 0.071 0.000 0.924 90 D HN 0.032 nan 8.370 nan 0.000 0.515 91 I N 1.674 122.346 120.570 0.169 0.000 2.385 91 I HA 0.279 4.445 4.170 -0.007 0.000 0.294 91 I C -2.213 174.039 176.117 0.224 0.000 0.988 91 I CA -2.731 58.658 61.300 0.149 0.000 1.265 91 I CB 0.868 38.919 38.000 0.086 0.000 1.388 91 I HN -0.307 nan 8.210 nan 0.000 0.480 92 P HA 0.057 nan 4.420 nan 0.000 0.269 92 P C 0.720 178.143 177.300 0.206 0.000 1.215 92 P CA -0.043 63.154 63.100 0.161 0.000 0.780 92 P CB 0.935 32.689 31.700 0.090 0.000 0.898 93 E N 1.831 122.168 120.200 0.228 0.000 2.118 93 E HA -0.237 4.109 4.350 -0.007 0.000 0.195 93 E C 1.016 177.672 176.600 0.094 0.000 0.992 93 E CA 1.837 58.362 56.400 0.207 0.000 0.804 93 E CB -0.489 29.307 29.700 0.160 0.000 0.741 93 E HN 0.487 nan 8.360 nan 0.000 0.458 94 D N -1.240 119.204 120.400 0.073 0.000 2.349 94 D HA -0.061 4.575 4.640 -0.007 0.000 0.224 94 D C 1.049 177.380 176.300 0.051 0.000 1.029 94 D CA 0.302 54.331 54.000 0.049 0.000 0.879 94 D CB -0.067 40.752 40.800 0.032 0.000 0.906 94 D HN 0.100 nan 8.370 nan 0.000 0.528 95 R N -0.337 120.197 120.500 0.056 0.000 2.472 95 R HA 0.258 4.594 4.340 -0.007 0.000 0.279 95 R C -0.236 176.110 176.300 0.078 0.000 0.953 95 R CA -0.082 56.060 56.100 0.070 0.000 1.088 95 R CB 0.570 30.906 30.300 0.060 0.000 1.197 95 R HN 0.327 nan 8.270 nan 0.000 0.536 96 C N -0.744 118.581 119.300 0.041 0.000 2.802 96 C HA 0.917 5.373 4.460 -0.007 0.000 0.307 96 C C -0.546 174.516 174.990 0.119 0.000 1.222 96 C CA -1.410 57.599 59.018 -0.014 0.000 1.580 96 C CB 0.933 28.528 27.740 -0.242 0.000 2.119 96 C HN 0.308 nan 8.230 nan 0.000 0.479 97 F N -0.152 119.726 119.950 -0.119 0.000 2.713 97 F HA 0.834 5.357 4.527 -0.006 0.000 0.311 97 F C -0.836 174.895 175.800 -0.114 0.000 1.141 97 F CA -0.733 57.209 58.000 -0.096 0.000 0.939 97 F CB 1.005 39.972 39.000 -0.054 0.000 1.325 97 F HN 0.629 nan 8.300 nan 0.000 0.453 98 S N 1.522 117.222 115.700 0.000 0.000 2.541 98 S HA 0.728 5.194 4.470 -0.007 0.000 0.280 98 S C -1.082 173.479 174.600 -0.065 0.000 1.112 98 S CA -0.669 57.447 58.200 -0.140 0.000 0.925 98 S CB 1.771 64.903 63.200 -0.113 0.000 1.067 98 S HN 0.626 nan 8.310 nan 0.000 0.479 99 I N 2.481 122.929 120.570 -0.203 0.000 2.330 99 I HA 0.388 4.554 4.170 -0.007 0.000 0.289 99 I C -0.810 174.949 176.117 -0.596 0.000 1.001 99 I CA -0.792 60.305 61.300 -0.338 0.000 1.193 99 I CB 1.379 39.150 38.000 -0.382 0.000 1.345 99 I HN 0.242 nan 8.210 nan 0.000 0.461 100 V N 6.866 126.478 119.914 -0.504 0.000 2.427 100 V HA 0.402 4.518 4.120 -0.007 0.000 0.286 100 V C -0.187 175.573 176.094 -0.557 0.000 1.034 100 V CA -0.444 61.605 62.300 -0.418 0.000 0.893 100 V CB 1.293 33.011 31.823 -0.176 0.000 0.982 100 V HN 0.351 nan 8.190 nan 0.000 0.452 101 F N 2.497 122.409 119.950 -0.065 0.000 2.440 101 F HA 0.497 5.020 4.527 -0.007 0.000 0.328 101 F C 1.345 177.126 175.800 -0.032 0.000 1.070 101 F CA -0.830 57.134 58.000 -0.059 0.000 1.011 101 F CB 1.330 40.266 39.000 -0.107 0.000 1.226 101 F HN 0.364 nan 8.300 nan 0.000 0.491 102 K N -0.209 120.305 120.400 0.190 0.000 2.167 102 K HA -0.049 4.267 4.320 -0.007 0.000 0.203 102 K C 0.152 176.801 176.600 0.082 0.000 1.052 102 K CA 1.107 57.456 56.287 0.103 0.000 0.956 102 K CB -0.163 32.391 32.500 0.090 0.000 0.735 102 K HN 0.676 nan 8.250 nan 0.000 0.451 103 D N -0.136 120.315 120.400 0.086 0.000 2.481 103 D HA -0.091 4.546 4.640 -0.007 0.000 0.283 103 D C 1.144 177.454 176.300 0.017 0.000 1.192 103 D CA -0.304 53.717 54.000 0.034 0.000 1.100 103 D CB -0.337 40.467 40.800 0.007 0.000 1.166 103 D HN -0.125 nan 8.370 nan 0.000 0.584 104 Q N -0.646 119.142 119.800 -0.019 0.000 2.436 104 Q HA -0.103 4.233 4.340 -0.007 0.000 0.209 104 Q C 0.491 176.455 176.000 -0.061 0.000 0.965 104 Q CA 0.258 56.041 55.803 -0.032 0.000 0.910 104 Q CB -0.277 28.437 28.738 -0.040 0.000 0.980 104 Q HN 0.436 nan 8.270 nan 0.000 0.491 105 R N 2.071 122.501 120.500 -0.116 0.000 2.502 105 R HA 0.011 4.347 4.340 -0.007 0.000 0.292 105 R C -0.815 175.445 176.300 -0.068 0.000 0.998 105 R CA 0.105 56.057 56.100 -0.247 0.000 1.056 105 R CB 0.218 30.118 30.300 -0.666 0.000 0.939 105 R HN 0.224 nan 8.270 nan 0.000 0.411 106 N N 1.610 120.263 118.700 -0.078 0.000 2.492 106 N HA -0.000 4.736 4.740 -0.007 0.000 0.260 106 N C -0.695 174.898 175.510 0.138 0.000 1.215 106 N CA 0.314 53.370 53.050 0.009 0.000 0.923 106 N CB 0.849 39.305 38.487 -0.051 0.000 1.092 106 N HN 0.506 nan 8.380 nan 0.000 0.448 107 T N 2.302 116.922 114.554 0.111 0.000 2.908 107 T HA 0.035 4.381 4.350 -0.007 0.000 0.301 107 T C 0.318 175.025 174.700 0.012 0.000 1.019 107 T CA 0.088 62.220 62.100 0.054 0.000 1.152 107 T CB 0.054 68.903 68.868 -0.032 0.000 0.966 107 T HN 0.204 nan 8.240 nan 0.000 0.540 108 L N 4.253 125.460 121.223 -0.025 0.000 2.260 108 L HA 0.293 4.629 4.340 -0.007 0.000 0.289 108 L C 0.152 176.901 176.870 -0.203 0.000 1.057 108 L CA -0.569 54.214 54.840 -0.095 0.000 0.811 108 L CB 0.685 42.671 42.059 -0.122 0.000 1.184 108 L HN 0.554 nan 8.230 nan 0.000 0.429 109 D N 5.762 126.062 120.400 -0.167 0.000 2.329 109 D HA 0.533 5.169 4.640 -0.007 0.000 0.232 109 D C -0.427 175.709 176.300 -0.272 0.000 1.088 109 D CA -0.066 53.816 54.000 -0.197 0.000 0.835 109 D CB 2.012 42.770 40.800 -0.070 0.000 1.078 109 D HN 0.238 nan 8.370 nan 0.000 0.495 110 L N 2.227 123.148 121.223 -0.502 0.000 2.370 110 L HA 0.565 4.901 4.340 -0.007 0.000 0.266 110 L C -0.164 176.441 176.870 -0.441 0.000 1.002 110 L CA -0.895 53.596 54.840 -0.582 0.000 0.818 110 L CB 2.316 43.718 42.059 -1.095 0.000 1.325 110 L HN 0.139 nan 8.230 nan 0.000 0.418 111 I N 2.081 122.518 120.570 -0.222 0.000 2.362 111 I HA 0.507 4.673 4.170 -0.007 0.000 0.289 111 I C 0.161 176.277 176.117 -0.002 0.000 0.994 111 I CA -0.413 60.838 61.300 -0.082 0.000 1.158 111 I CB 1.871 39.853 38.000 -0.030 0.000 1.315 111 I HN 0.652 nan 8.210 nan 0.000 0.451 112 A N 8.897 131.772 122.820 0.092 0.000 2.327 112 A HA 0.527 4.843 4.320 -0.007 0.000 0.283 112 A C -1.534 176.118 177.584 0.114 0.000 1.127 112 A CA -1.380 50.751 52.037 0.156 0.000 0.810 112 A CB 0.117 19.263 19.000 0.243 0.000 1.066 112 A HN 0.581 nan 8.150 nan 0.000 0.492 113 P HA -0.065 nan 4.420 nan 0.000 0.225 113 P C 0.350 177.703 177.300 0.087 0.000 1.148 113 P CA 1.667 64.826 63.100 0.099 0.000 0.779 113 P CB 0.060 31.828 31.700 0.114 0.000 0.780 114 S N -3.585 112.170 115.700 0.092 0.000 2.588 114 S HA 0.469 4.935 4.470 -0.007 0.000 0.269 114 S C -2.732 171.896 174.600 0.046 0.000 1.157 114 S CA -1.308 56.931 58.200 0.065 0.000 0.824 114 S CB 1.636 64.873 63.200 0.062 0.000 1.126 114 S HN -0.333 nan 8.310 nan 0.000 0.464 115 P HA 0.096 nan 4.420 nan 0.000 0.218 115 P C 1.564 178.813 177.300 -0.085 0.000 1.149 115 P CA 1.826 64.919 63.100 -0.012 0.000 0.817 115 P CB -0.146 31.549 31.700 -0.008 0.000 0.785 116 A N 0.019 122.776 122.820 -0.106 0.000 1.902 116 A HA -0.224 4.092 4.320 -0.007 0.000 0.217 116 A C 2.007 179.286 177.584 -0.507 0.000 1.181 116 A CA 1.954 53.817 52.037 -0.290 0.000 0.623 116 A CB -1.323 17.610 19.000 -0.112 0.000 0.818 116 A HN 0.105 nan 8.150 nan 0.000 0.443 117 D N 0.157 120.493 120.400 -0.108 0.000 2.084 117 D HA -0.083 4.553 4.640 -0.007 0.000 0.194 117 D C 2.303 178.674 176.300 0.119 0.000 0.990 117 D CA 1.591 55.660 54.000 0.115 0.000 0.826 117 D CB -0.508 40.447 40.800 0.259 0.000 0.971 117 D HN 0.416 nan 8.370 nan 0.000 0.453 118 A N 0.972 123.826 122.820 0.057 0.000 1.940 118 A HA -0.267 4.049 4.320 -0.007 0.000 0.219 118 A C 2.178 179.649 177.584 -0.188 0.000 1.176 118 A CA 2.070 54.091 52.037 -0.026 0.000 0.631 118 A CB -0.672 18.370 19.000 0.069 0.000 0.814 118 A HN 0.154 nan 8.150 nan 0.000 0.446 119 Q N -0.165 119.518 119.800 -0.196 0.000 2.030 119 Q HA -0.219 4.118 4.340 -0.007 0.000 0.204 119 Q C 1.725 177.608 176.000 -0.195 0.000 0.986 119 Q CA 2.537 58.209 55.803 -0.218 0.000 0.843 119 Q CB -0.634 27.945 28.738 -0.265 0.000 0.904 119 Q HN 0.849 nan 8.270 nan 0.000 0.420 120 H N -1.983 117.019 119.070 -0.114 0.000 2.319 120 H HA -0.155 4.400 4.556 -0.001 0.000 0.299 120 H C 1.582 176.712 175.328 -0.330 0.000 1.092 120 H CA 1.356 57.274 56.048 -0.217 0.000 1.302 120 H CB -0.274 29.336 29.762 -0.253 0.000 1.373 120 H HN 0.333 nan 8.280 nan 0.000 0.497 121 W N 0.425 121.612 121.300 -0.189 0.000 2.354 121 W HA -0.159 4.499 4.660 -0.002 0.000 0.315 121 W C 2.514 178.785 176.519 -0.413 0.000 1.206 121 W CA 1.053 58.187 57.345 -0.352 0.000 1.290 121 W CB -0.724 28.346 29.460 -0.650 0.000 1.152 121 W HN -0.067 nan 8.180 nan 0.000 0.489 122 V N 0.237 119.950 119.914 -0.334 0.000 2.237 122 V HA -0.337 3.779 4.120 -0.007 0.000 0.245 122 V C 2.454 178.495 176.094 -0.089 0.000 1.046 122 V CA 1.880 64.052 62.300 -0.213 0.000 1.007 122 V CB -1.133 30.571 31.823 -0.198 0.000 0.638 122 V HN 0.168 nan 8.190 nan 0.000 0.445 123 Q N 0.218 119.968 119.800 -0.084 0.000 2.096 123 Q HA -0.158 4.179 4.340 -0.007 0.000 0.204 123 Q C 2.393 178.366 176.000 -0.045 0.000 0.982 123 Q CA 2.040 57.818 55.803 -0.042 0.000 0.850 123 Q CB -1.001 27.716 28.738 -0.034 0.000 0.901 123 Q HN 0.706 nan 8.270 nan 0.000 0.422 124 G N 0.806 109.553 108.800 -0.088 0.000 2.421 124 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.216 124 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.216 124 G C 1.585 176.433 174.900 -0.087 0.000 1.171 124 G CA 0.529 45.557 45.100 -0.119 0.000 0.775 124 G HN 0.255 nan 8.290 nan 0.000 0.543 125 L N -0.397 120.792 121.223 -0.056 0.000 2.093 125 L HA 0.008 4.345 4.340 -0.007 0.000 0.208 125 L C 3.145 179.979 176.870 -0.059 0.000 1.085 125 L CA 0.778 55.610 54.840 -0.013 0.000 0.755 125 L CB -0.363 41.745 42.059 0.081 0.000 0.904 125 L HN 0.148 nan 8.230 nan 0.000 0.435 126 R N 0.359 120.839 120.500 -0.033 0.000 2.105 126 R HA -0.168 4.168 4.340 -0.007 0.000 0.239 126 R C 2.300 178.609 176.300 0.014 0.000 1.135 126 R CA 1.294 57.390 56.100 -0.007 0.000 0.967 126 R CB -0.155 30.234 30.300 0.149 0.000 0.861 126 R HN 0.368 nan 8.270 nan 0.000 0.442 127 K N 0.117 120.526 120.400 0.015 0.000 2.057 127 K HA -0.079 4.237 4.320 -0.007 0.000 0.206 127 K C 1.951 178.540 176.600 -0.018 0.000 1.050 127 K CA 1.034 57.334 56.287 0.022 0.000 0.935 127 K CB 0.012 32.509 32.500 -0.005 0.000 0.715 127 K HN 0.105 nan 8.250 nan 0.000 0.439 128 I N 1.047 121.583 120.570 -0.058 0.000 2.406 128 I HA -0.157 4.009 4.170 -0.007 0.000 0.249 128 I C 2.190 178.251 176.117 -0.093 0.000 1.122 128 I CA 1.280 62.546 61.300 -0.057 0.000 1.431 128 I CB -0.785 37.189 38.000 -0.042 0.000 1.087 128 I HN 0.133 nan 8.210 nan 0.000 0.424 129 I N -0.223 120.221 120.570 -0.210 0.000 2.493 129 I HA -0.205 3.961 4.170 -0.007 0.000 0.254 129 I C 0.875 176.783 176.117 -0.348 0.000 1.160 129 I CA 0.901 62.006 61.300 -0.324 0.000 1.445 129 I CB -0.274 37.397 38.000 -0.548 0.000 1.086 129 I HN 0.284 nan 8.210 nan 0.000 0.433 130 H N 0.000 119.078 119.070 0.013 0.000 2.539 130 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 130 H CA 0.000 56.053 56.048 0.008 0.000 1.023 130 H CB 0.000 29.764 29.762 0.004 0.000 1.292 130 H HN 0.000 nan 8.280 nan 0.000 0.496