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 2b98_1_A DATA FIRST_RESID 3 DATA SEQUENCE KKVGIVDTTF ARVDMASIAI KKLKELSPNI KIIRKTVPGI KDLPVACKKL DATA SEQUENCE LEEEGCDIVM ALGMPGKAEK DKVCAHEASL GLMLAQLMTN KHIIEVFVHE DATA SEQUENCE DEAKDDKELD WLAKRRAEEH AENVYYLLFK PEYLTRMAGK G 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.645 176.600 0.075 0.000 0.988 3 K CA 0.000 56.333 56.287 0.077 0.000 0.838 3 K CB 0.000 32.507 32.500 0.011 0.000 1.064 4 K N 1.710 122.131 120.400 0.035 0.000 2.507 4 K HA 0.462 4.774 4.320 -0.013 0.000 0.252 4 K C -1.308 175.307 176.600 0.024 0.000 0.943 4 K CA -0.618 55.689 56.287 0.034 0.000 0.808 4 K CB 1.762 34.275 32.500 0.022 0.000 1.142 4 K HN 0.339 nan 8.250 nan 0.000 0.426 5 V N 2.619 122.553 119.914 0.033 0.000 2.459 5 V HA 0.507 4.619 4.120 -0.013 0.000 0.295 5 V C 0.470 176.576 176.094 0.020 0.000 1.029 5 V CA -0.819 61.497 62.300 0.026 0.000 0.874 5 V CB 1.629 33.474 31.823 0.037 0.000 0.985 5 V HN 0.902 nan 8.190 nan 0.000 0.438 6 G N 4.091 112.900 108.800 0.014 0.000 2.338 6 G HA2 0.643 4.595 3.960 -0.013 0.000 0.298 6 G HA3 0.643 4.595 3.960 -0.013 0.000 0.298 6 G C -1.016 173.891 174.900 0.013 0.000 1.140 6 G CA -0.303 44.804 45.100 0.012 0.000 0.860 6 G HN 0.520 nan 8.290 nan 0.000 0.470 7 I N 2.053 122.631 120.570 0.014 0.000 2.411 7 I HA 0.267 4.429 4.170 -0.013 0.000 0.284 7 I C -0.289 175.839 176.117 0.019 0.000 1.012 7 I CA -0.616 60.693 61.300 0.016 0.000 1.119 7 I CB 2.134 40.143 38.000 0.015 0.000 1.261 7 I HN 0.163 nan 8.210 nan 0.000 0.448 8 V N 5.931 125.860 119.914 0.025 0.000 2.409 8 V HA 0.594 4.706 4.120 -0.013 0.000 0.291 8 V C -0.502 175.618 176.094 0.044 0.000 1.020 8 V CA -0.554 61.765 62.300 0.032 0.000 0.848 8 V CB 1.327 33.170 31.823 0.033 0.000 0.990 8 V HN 0.794 nan 8.190 nan 0.000 0.430 9 D N 2.849 123.271 120.400 0.038 0.000 2.758 9 D HA 0.738 5.370 4.640 -0.013 0.000 0.262 9 D C -0.053 176.270 176.300 0.039 0.000 1.113 9 D CA -0.470 53.555 54.000 0.042 0.000 1.114 9 D CB 1.683 42.502 40.800 0.032 0.000 1.363 9 D HN 0.561 nan 8.370 nan 0.000 0.617 10 T N -4.930 109.648 114.554 0.041 0.000 2.916 10 T HA 0.526 4.868 4.350 -0.013 0.000 0.292 10 T C 0.945 175.678 174.700 0.055 0.000 1.064 10 T CA -0.050 62.082 62.100 0.054 0.000 1.011 10 T CB 1.298 70.213 68.868 0.078 0.000 1.152 10 T HN 0.561 nan 8.240 nan 0.000 0.510 11 T N -1.097 113.500 114.554 0.072 0.000 2.976 11 T HA 0.043 4.385 4.350 -0.013 0.000 0.257 11 T C 1.601 176.343 174.700 0.070 0.000 1.051 11 T CA 0.321 62.455 62.100 0.057 0.000 1.141 11 T CB -0.751 68.150 68.868 0.055 0.000 0.881 11 T HN 0.491 nan 8.240 nan 0.000 0.461 12 F N 3.498 123.430 119.950 -0.030 0.000 2.161 12 F HA 0.288 4.809 4.527 -0.010 0.000 0.300 12 F C 1.491 177.266 175.800 -0.041 0.000 1.089 12 F CA -0.017 57.961 58.000 -0.036 0.000 1.282 12 F CB -0.887 38.085 39.000 -0.048 0.000 1.010 12 F HN 0.317 nan 8.300 nan 0.000 0.485 13 A N 0.741 123.566 122.820 0.007 0.000 2.547 13 A HA 0.052 4.364 4.320 -0.013 0.000 0.233 13 A C 1.251 178.743 177.584 -0.153 0.000 1.067 13 A CA 0.184 52.174 52.037 -0.077 0.000 0.763 13 A CB 0.073 19.070 19.000 -0.004 0.000 1.007 13 A HN 0.568 nan 8.150 nan 0.000 0.506 14 R N -0.029 120.387 120.500 -0.140 0.000 2.397 14 R HA 0.309 4.641 4.340 -0.013 0.000 0.241 14 R C -0.919 175.346 176.300 -0.058 0.000 0.914 14 R CA 0.113 56.142 56.100 -0.118 0.000 1.071 14 R CB 0.563 30.781 30.300 -0.136 0.000 1.116 14 R HN 0.457 nan 8.270 nan 0.000 0.524 15 V N 0.457 120.349 119.914 -0.038 0.000 2.841 15 V HA 0.126 4.238 4.120 -0.013 0.000 0.310 15 V C -0.906 175.180 176.094 -0.013 0.000 1.090 15 V CA -1.146 61.143 62.300 -0.017 0.000 0.930 15 V CB 2.512 34.333 31.823 -0.003 0.000 1.014 15 V HN -0.057 nan 8.190 nan 0.000 0.425 16 D N 3.445 123.839 120.400 -0.010 0.000 2.344 16 D HA 0.290 4.922 4.640 -0.013 0.000 0.253 16 D C 0.593 176.890 176.300 -0.006 0.000 1.255 16 D CA 0.257 54.253 54.000 -0.006 0.000 0.894 16 D CB 1.200 41.996 40.800 -0.007 0.000 1.067 16 D HN 0.466 nan 8.370 nan 0.000 0.492 17 M N 2.281 121.882 119.600 0.002 0.000 2.545 17 M HA 0.067 4.539 4.480 -0.013 0.000 0.264 17 M C 2.033 178.335 176.300 0.004 0.000 1.155 17 M CA 0.102 55.404 55.300 0.004 0.000 1.162 17 M CB 0.175 32.788 32.600 0.021 0.000 1.330 17 M HN 0.435 nan 8.290 nan 0.000 0.479 18 A N 0.242 123.067 122.820 0.008 0.000 1.892 18 A HA -0.175 4.137 4.320 -0.013 0.000 0.218 18 A C 2.246 179.829 177.584 -0.001 0.000 1.188 18 A CA 2.328 54.369 52.037 0.007 0.000 0.631 18 A CB -0.868 18.138 19.000 0.010 0.000 0.822 18 A HN 0.419 nan 8.150 nan 0.000 0.447 19 S N -0.466 115.231 115.700 -0.005 0.000 2.402 19 S HA -0.065 4.397 4.470 -0.013 0.000 0.229 19 S C 1.712 176.301 174.600 -0.018 0.000 1.021 19 S CA 1.221 59.415 58.200 -0.010 0.000 0.974 19 S CB -0.283 62.911 63.200 -0.010 0.000 0.800 19 S HN 0.497 nan 8.310 nan 0.000 0.484 20 I N 1.360 121.917 120.570 -0.021 0.000 2.406 20 I HA 0.027 4.189 4.170 -0.013 0.000 0.249 20 I C 2.578 178.675 176.117 -0.033 0.000 1.122 20 I CA 0.779 62.059 61.300 -0.034 0.000 1.431 20 I CB -1.721 36.253 38.000 -0.044 0.000 1.087 20 I HN 0.195 nan 8.210 nan 0.000 0.424 21 A N 1.348 124.157 122.820 -0.018 0.000 1.898 21 A HA -0.125 4.187 4.320 -0.013 0.000 0.216 21 A C 2.167 179.741 177.584 -0.017 0.000 1.181 21 A CA 1.162 53.192 52.037 -0.012 0.000 0.620 21 A CB -0.496 18.508 19.000 0.006 0.000 0.819 21 A HN 0.211 nan 8.150 nan 0.000 0.442 22 I N 0.392 120.954 120.570 -0.014 0.000 2.179 22 I HA -0.209 3.953 4.170 -0.013 0.000 0.242 22 I C 2.295 178.395 176.117 -0.028 0.000 1.088 22 I CA 1.667 62.958 61.300 -0.014 0.000 1.357 22 I CB -1.134 36.861 38.000 -0.009 0.000 1.051 22 I HN 0.422 nan 8.210 nan 0.000 0.409 23 K N 0.994 121.374 120.400 -0.034 0.000 2.009 23 K HA -0.286 4.026 4.320 -0.013 0.000 0.210 23 K C 2.238 178.800 176.600 -0.064 0.000 1.049 23 K CA 2.065 58.325 56.287 -0.045 0.000 0.929 23 K CB -0.074 32.402 32.500 -0.040 0.000 0.714 23 K HN 0.014 nan 8.250 nan 0.000 0.440 24 K N 0.439 120.797 120.400 -0.070 0.000 2.063 24 K HA -0.148 4.164 4.320 -0.013 0.000 0.208 24 K C 2.059 178.584 176.600 -0.125 0.000 1.048 24 K CA 1.122 57.350 56.287 -0.099 0.000 0.928 24 K CB -0.285 32.160 32.500 -0.092 0.000 0.713 24 K HN 0.068 nan 8.250 nan 0.000 0.442 25 L N 1.415 122.587 121.223 -0.085 0.000 1.994 25 L HA -0.155 4.177 4.340 -0.013 0.000 0.208 25 L C 1.904 178.720 176.870 -0.090 0.000 1.071 25 L CA 1.862 56.660 54.840 -0.070 0.000 0.745 25 L CB -0.637 41.416 42.059 -0.011 0.000 0.892 25 L HN 0.171 nan 8.230 nan 0.000 0.431 26 K N -0.694 119.664 120.400 -0.070 0.000 2.283 26 K HA -0.169 4.143 4.320 -0.013 0.000 0.202 26 K C 1.919 178.454 176.600 -0.108 0.000 1.048 26 K CA 0.685 56.929 56.287 -0.071 0.000 0.948 26 K CB 0.006 32.479 32.500 -0.046 0.000 0.742 26 K HN 0.448 nan 8.250 nan 0.000 0.458 27 E N 1.112 121.236 120.200 -0.128 0.000 2.023 27 E HA -0.143 4.199 4.350 -0.013 0.000 0.196 27 E C 1.991 178.453 176.600 -0.230 0.000 1.003 27 E CA 1.032 57.340 56.400 -0.153 0.000 0.809 27 E CB 0.028 29.640 29.700 -0.147 0.000 0.755 27 E HN 0.173 nan 8.360 nan 0.000 0.449 28 L N -0.676 120.340 121.223 -0.345 0.000 2.240 28 L HA 0.023 4.355 4.340 -0.013 0.000 0.211 28 L C 1.112 177.632 176.870 -0.583 0.000 1.106 28 L CA 0.293 54.760 54.840 -0.622 0.000 0.793 28 L CB 0.320 41.728 42.059 -1.085 0.000 0.927 28 L HN -0.078 nan 8.230 nan 0.000 0.446 29 S N -1.317 114.175 115.700 -0.348 0.000 2.571 29 S HA 0.337 4.799 4.470 -0.013 0.000 0.238 29 S C -2.085 172.442 174.600 -0.122 0.000 1.153 29 S CA -1.083 56.977 58.200 -0.233 0.000 1.141 29 S CB 1.025 64.127 63.200 -0.163 0.000 1.133 29 S HN -0.191 nan 8.310 nan 0.000 0.464 30 P HA -0.025 nan 4.420 nan 0.000 0.218 30 P C 0.248 177.527 177.300 -0.035 0.000 1.148 30 P CA 1.038 64.096 63.100 -0.069 0.000 0.822 30 P CB 0.048 31.707 31.700 -0.067 0.000 0.784 31 N N -0.411 118.274 118.700 -0.026 0.000 2.279 31 N HA 0.117 4.849 4.740 -0.013 0.000 0.226 31 N C 0.138 175.679 175.510 0.051 0.000 1.126 31 N CA -0.281 52.774 53.050 0.009 0.000 0.846 31 N CB -0.960 37.532 38.487 0.008 0.000 1.050 31 N HN 0.236 nan 8.380 nan 0.000 0.502 32 I N -1.508 119.101 120.570 0.066 0.000 2.556 32 I HA 0.180 4.342 4.170 -0.013 0.000 0.284 32 I C 0.060 176.218 176.117 0.068 0.000 1.114 32 I CA -0.684 60.685 61.300 0.115 0.000 1.418 32 I CB 0.333 38.425 38.000 0.153 0.000 1.394 32 I HN -0.268 nan 8.210 nan 0.000 0.552 33 K N 6.463 126.903 120.400 0.067 0.000 2.205 33 K HA 0.595 4.907 4.320 -0.013 0.000 0.279 33 K C -0.636 175.986 176.600 0.038 0.000 1.027 33 K CA -0.236 56.077 56.287 0.042 0.000 0.932 33 K CB 0.810 33.332 32.500 0.037 0.000 1.032 33 K HN 0.454 nan 8.250 nan 0.000 0.466 34 I N 3.978 124.563 120.570 0.026 0.000 2.465 34 I HA 0.396 4.558 4.170 -0.013 0.000 0.291 34 I C -0.763 175.364 176.117 0.016 0.000 1.014 34 I CA -0.893 60.420 61.300 0.021 0.000 1.093 34 I CB 1.457 39.467 38.000 0.016 0.000 1.267 34 I HN 0.454 nan 8.210 nan 0.000 0.431 35 I N 5.523 126.102 120.570 0.015 0.000 2.498 35 I HA 0.452 4.614 4.170 -0.013 0.000 0.290 35 I C 0.038 176.162 176.117 0.011 0.000 1.032 35 I CA -0.688 60.619 61.300 0.012 0.000 1.073 35 I CB 1.990 39.996 38.000 0.011 0.000 1.251 35 I HN 0.525 nan 8.210 nan 0.000 0.426 36 R N 4.416 124.922 120.500 0.010 0.000 2.604 36 R HA 0.650 4.982 4.340 -0.013 0.000 0.287 36 R C -0.901 175.405 176.300 0.011 0.000 0.970 36 R CA -0.708 55.398 56.100 0.011 0.000 0.946 36 R CB 1.917 32.222 30.300 0.009 0.000 1.127 36 R HN 0.622 nan 8.270 nan 0.000 0.473 37 K N 1.628 122.036 120.400 0.013 0.000 2.553 37 K HA 0.277 4.589 4.320 -0.013 0.000 0.250 37 K C -1.658 174.952 176.600 0.016 0.000 0.953 37 K CA -0.516 55.778 56.287 0.013 0.000 0.800 37 K CB 2.340 34.847 32.500 0.012 0.000 1.243 37 K HN 0.573 nan 8.250 nan 0.000 0.435 38 T N 2.676 117.239 114.554 0.015 0.000 2.794 38 T HA 0.409 4.751 4.350 -0.013 0.000 0.280 38 T C -0.413 174.298 174.700 0.018 0.000 0.987 38 T CA -0.697 61.414 62.100 0.019 0.000 0.993 38 T CB 1.127 70.005 68.868 0.017 0.000 0.939 38 T HN 0.391 nan 8.240 nan 0.000 0.449 39 V N 2.219 122.146 119.914 0.021 0.000 2.919 39 V HA 0.624 4.736 4.120 -0.013 0.000 0.316 39 V C -2.004 174.104 176.094 0.024 0.000 1.077 39 V CA -2.452 59.858 62.300 0.017 0.000 0.977 39 V CB 1.697 33.528 31.823 0.012 0.000 1.039 39 V HN 0.447 nan 8.190 nan 0.000 0.441 40 P HA 0.068 nan 4.420 nan 0.000 0.213 40 P C 0.671 177.995 177.300 0.040 0.000 1.170 40 P CA 1.994 65.114 63.100 0.033 0.000 0.898 40 P CB 0.041 31.749 31.700 0.013 0.000 0.787 41 G N -2.104 106.684 108.800 -0.020 0.000 2.658 41 G HA2 0.400 4.352 3.960 -0.013 0.000 0.292 41 G HA3 0.400 4.352 3.960 -0.013 0.000 0.292 41 G C 0.268 175.109 174.900 -0.099 0.000 1.320 41 G CA -0.551 44.491 45.100 -0.097 0.000 0.933 41 G HN 0.030 nan 8.290 nan 0.000 0.476 42 I N -0.229 120.240 120.570 -0.169 0.000 2.248 42 I HA -0.125 4.037 4.170 -0.013 0.000 0.248 42 I C 2.600 178.670 176.117 -0.078 0.000 1.107 42 I CA 1.446 62.650 61.300 -0.160 0.000 1.373 42 I CB 0.151 37.967 38.000 -0.306 0.000 1.055 42 I HN 0.530 nan 8.210 nan 0.000 0.418 43 K N 0.108 120.451 120.400 -0.095 0.000 2.362 43 K HA -0.127 4.185 4.320 -0.013 0.000 0.200 43 K C 0.845 177.427 176.600 -0.030 0.000 1.046 43 K CA 1.146 57.400 56.287 -0.055 0.000 0.952 43 K CB -0.098 32.358 32.500 -0.073 0.000 0.753 43 K HN 0.455 nan 8.250 nan 0.000 0.466 44 D N 0.249 120.631 120.400 -0.029 0.000 2.349 44 D HA 0.014 4.646 4.640 -0.013 0.000 0.214 44 D C 1.557 177.860 176.300 0.006 0.000 1.063 44 D CA 0.239 54.231 54.000 -0.013 0.000 0.847 44 D CB 0.356 41.146 40.800 -0.016 0.000 0.933 44 D HN 0.160 nan 8.370 nan 0.000 0.513 45 L N 0.955 122.192 121.223 0.024 0.000 2.023 45 L HA -0.068 4.264 4.340 -0.013 0.000 0.205 45 L C -0.406 176.488 176.870 0.039 0.000 1.073 45 L CA 1.351 56.222 54.840 0.051 0.000 0.745 45 L CB -1.439 40.687 42.059 0.113 0.000 0.900 45 L HN -0.031 nan 8.230 nan 0.000 0.435 46 P HA -0.149 nan 4.420 nan 0.000 0.215 46 P C 1.861 179.163 177.300 0.003 0.000 1.153 46 P CA 1.275 64.384 63.100 0.014 0.000 0.853 46 P CB 0.042 31.746 31.700 0.007 0.000 0.788 47 V N -0.119 119.796 119.914 0.002 0.000 2.427 47 V HA -0.199 3.913 4.120 -0.013 0.000 0.248 47 V C 2.472 178.566 176.094 0.000 0.000 1.051 47 V CA 2.004 64.302 62.300 -0.002 0.000 1.048 47 V CB -1.824 29.996 31.823 -0.004 0.000 0.666 47 V HN 0.092 nan 8.190 nan 0.000 0.456 48 A N -0.483 122.340 122.820 0.005 0.000 1.883 48 A HA -0.264 4.048 4.320 -0.013 0.000 0.217 48 A C 2.404 179.992 177.584 0.007 0.000 1.186 48 A CA 2.318 54.360 52.037 0.007 0.000 0.624 48 A CB -1.201 17.807 19.000 0.012 0.000 0.822 48 A HN 0.585 nan 8.150 nan 0.000 0.444 49 C N -0.829 118.476 119.300 0.009 0.000 2.413 49 C HA -0.106 4.346 4.460 -0.013 0.000 0.276 49 C C 2.705 177.693 174.990 -0.003 0.000 1.236 49 C CA 1.431 60.452 59.018 0.004 0.000 1.735 49 C CB -1.081 26.660 27.740 0.002 0.000 2.031 49 C HN 0.711 nan 8.230 nan 0.000 0.474 50 K N 0.811 121.208 120.400 -0.006 0.000 2.057 50 K HA -0.178 4.134 4.320 -0.013 0.000 0.207 50 K C 2.049 178.645 176.600 -0.007 0.000 1.049 50 K CA 1.467 57.748 56.287 -0.010 0.000 0.931 50 K CB -0.109 32.383 32.500 -0.012 0.000 0.714 50 K HN 0.445 nan 8.250 nan 0.000 0.440 51 K N 0.142 120.540 120.400 -0.004 0.000 2.097 51 K HA -0.146 4.166 4.320 -0.013 0.000 0.206 51 K C 1.961 178.560 176.600 -0.002 0.000 1.049 51 K CA 1.018 57.303 56.287 -0.003 0.000 0.933 51 K CB -0.044 32.455 32.500 -0.001 0.000 0.717 51 K HN 0.024 nan 8.250 nan 0.000 0.442 52 L N 0.805 122.028 121.223 0.000 0.000 2.056 52 L HA -0.101 4.231 4.340 -0.013 0.000 0.207 52 L C 1.980 178.850 176.870 -0.000 0.000 1.078 52 L CA 1.485 56.326 54.840 0.002 0.000 0.749 52 L CB -0.584 41.477 42.059 0.004 0.000 0.901 52 L HN 0.159 nan 8.230 nan 0.000 0.433 53 L N -1.083 120.138 121.223 -0.003 0.000 2.012 53 L HA -0.234 4.098 4.340 -0.013 0.000 0.210 53 L C 2.282 179.147 176.870 -0.007 0.000 1.073 53 L CA 1.514 56.350 54.840 -0.006 0.000 0.748 53 L CB -0.382 41.671 42.059 -0.010 0.000 0.891 53 L HN 0.359 nan 8.230 nan 0.000 0.431 54 E N -0.900 119.296 120.200 -0.007 0.000 2.307 54 E HA -0.064 4.278 4.350 -0.013 0.000 0.195 54 E C 1.651 178.248 176.600 -0.005 0.000 0.975 54 E CA 0.359 56.754 56.400 -0.008 0.000 0.878 54 E CB 0.381 30.075 29.700 -0.009 0.000 0.845 54 E HN 0.504 nan 8.360 nan 0.000 0.488 55 E N 0.109 120.307 120.200 -0.003 0.000 2.447 55 E HA 0.018 4.360 4.350 -0.013 0.000 0.204 55 E C 0.871 177.471 176.600 -0.000 0.000 0.977 55 E CA 0.232 56.631 56.400 -0.002 0.000 0.950 55 E CB 0.624 30.323 29.700 -0.002 0.000 0.975 55 E HN -0.015 nan 8.360 nan 0.000 0.496 56 E N -0.138 120.062 120.200 0.000 0.000 2.538 56 E HA 0.128 4.470 4.350 -0.013 0.000 0.207 56 E C 0.670 177.272 176.600 0.003 0.000 1.002 56 E CA 0.188 56.590 56.400 0.002 0.000 0.952 56 E CB 1.062 30.764 29.700 0.004 0.000 1.031 56 E HN 0.274 nan 8.360 nan 0.000 0.476 57 G N 1.754 110.554 108.800 0.001 0.000 2.305 57 G HA2 -0.328 3.624 3.960 -0.013 0.000 0.287 57 G HA3 -0.328 3.624 3.960 -0.013 0.000 0.287 57 G C 0.413 175.314 174.900 0.002 0.000 1.036 57 G CA 0.471 45.571 45.100 0.001 0.000 0.887 57 G HN 0.325 nan 8.290 nan 0.000 0.505 58 C N 0.440 119.741 119.300 0.001 0.000 2.527 58 C HA 0.330 4.782 4.460 -0.013 0.000 0.396 58 C C 1.691 176.680 174.990 -0.002 0.000 1.289 58 C CA -0.265 58.755 59.018 0.003 0.000 2.047 58 C CB 0.758 28.500 27.740 0.005 0.000 2.568 58 C HN 0.578 nan 8.230 nan 0.000 0.573 59 D N 0.993 121.390 120.400 -0.006 0.000 2.183 59 D HA 0.123 4.755 4.640 -0.013 0.000 0.205 59 D C 0.402 176.700 176.300 -0.005 0.000 0.962 59 D CA 1.239 55.230 54.000 -0.015 0.000 0.849 59 D CB 0.453 41.230 40.800 -0.039 0.000 0.978 59 D HN 0.596 nan 8.370 nan 0.000 0.488 60 I N -0.125 120.445 120.570 0.001 0.000 3.006 60 I HA 0.268 4.430 4.170 -0.013 0.000 0.306 60 I C -1.752 174.372 176.117 0.012 0.000 1.250 60 I CA -0.753 60.557 61.300 0.017 0.000 0.996 60 I CB 2.648 40.653 38.000 0.009 0.000 1.261 60 I HN -0.391 nan 8.210 nan 0.000 0.442 61 V N 5.778 125.700 119.914 0.013 0.000 2.876 61 V HA 0.502 4.614 4.120 -0.013 0.000 0.312 61 V C -0.552 175.538 176.094 -0.007 0.000 1.085 61 V CA -0.629 61.673 62.300 0.004 0.000 0.945 61 V CB 2.098 33.923 31.823 0.002 0.000 1.017 61 V HN 0.614 nan 8.190 nan 0.000 0.428 62 M N 3.614 123.210 119.600 -0.007 0.000 2.149 62 M HA 0.664 5.136 4.480 -0.013 0.000 0.342 62 M C -0.143 176.154 176.300 -0.004 0.000 1.068 62 M CA -0.435 54.852 55.300 -0.022 0.000 0.991 62 M CB 1.724 34.318 32.600 -0.011 0.000 1.596 62 M HN 0.689 nan 8.290 nan 0.000 0.439 63 A N 5.942 128.751 122.820 -0.017 0.000 2.252 63 A HA 0.759 5.071 4.320 -0.013 0.000 0.309 63 A C -0.621 177.041 177.584 0.129 0.000 1.285 63 A CA -0.592 51.475 52.037 0.051 0.000 0.900 63 A CB 0.138 19.154 19.000 0.026 0.000 1.157 63 A HN 0.917 nan 8.150 nan 0.000 0.536 64 L N 2.768 124.085 121.223 0.155 0.000 2.333 64 L HA 0.850 5.182 4.340 -0.013 0.000 0.280 64 L C 0.429 177.386 176.870 0.146 0.000 1.004 64 L CA -0.492 54.444 54.840 0.160 0.000 0.820 64 L CB 1.999 44.108 42.059 0.082 0.000 1.247 64 L HN 0.771 nan 8.230 nan 0.000 0.416 65 G N 2.424 111.300 108.800 0.127 0.000 2.677 65 G HA2 0.646 4.598 3.960 -0.013 0.000 0.291 65 G HA3 0.646 4.598 3.960 -0.013 0.000 0.291 65 G C -1.506 173.306 174.900 -0.146 0.000 1.435 65 G CA -0.564 44.472 45.100 -0.107 0.000 0.826 65 G HN 0.431 nan 8.290 nan 0.000 0.491 66 M N 1.703 121.224 119.600 -0.132 0.000 2.746 66 M HA 0.327 4.799 4.480 -0.013 0.000 0.209 66 M C -2.522 173.739 176.300 -0.065 0.000 1.077 66 M CA -1.404 53.845 55.300 -0.085 0.000 0.695 66 M CB 1.571 34.148 32.600 -0.038 0.000 1.416 66 M HN 0.191 nan 8.290 nan 0.000 0.459 67 P HA 0.088 nan 4.420 nan 0.000 0.266 67 P C 0.404 177.746 177.300 0.069 0.000 1.193 67 P CA 0.163 63.202 63.100 -0.103 0.000 0.770 67 P CB 0.577 32.117 31.700 -0.266 0.000 0.836 68 G N 1.616 110.504 108.800 0.147 0.000 2.525 68 G HA2 0.065 4.017 3.960 -0.013 0.000 0.276 68 G HA3 0.065 4.017 3.960 -0.013 0.000 0.276 68 G C 0.513 175.491 174.900 0.131 0.000 1.388 68 G CA -0.267 44.922 45.100 0.149 0.000 1.050 68 G HN 0.381 nan 8.290 nan 0.000 0.520 69 K N -0.538 119.924 120.400 0.103 0.000 2.308 69 K HA 0.354 4.666 4.320 -0.013 0.000 0.197 69 K C 1.456 178.098 176.600 0.069 0.000 1.049 69 K CA 0.408 56.746 56.287 0.085 0.000 0.991 69 K CB 0.352 32.889 32.500 0.063 0.000 0.836 69 K HN 0.515 nan 8.250 nan 0.000 0.500 70 A N 1.506 124.366 122.820 0.067 0.000 2.492 70 A HA -0.082 4.230 4.320 -0.013 0.000 0.236 70 A C 1.047 178.660 177.584 0.048 0.000 1.078 70 A CA 0.067 52.134 52.037 0.051 0.000 0.773 70 A CB 0.273 19.302 19.000 0.048 0.000 1.023 70 A HN 0.352 nan 8.150 nan 0.000 0.504 71 E N 0.644 120.865 120.200 0.035 0.000 2.160 71 E HA -0.217 4.125 4.350 -0.013 0.000 0.195 71 E C 1.761 178.382 176.600 0.035 0.000 0.991 71 E CA 1.680 58.098 56.400 0.031 0.000 0.810 71 E CB -0.024 29.688 29.700 0.020 0.000 0.742 71 E HN 0.720 nan 8.360 nan 0.000 0.466 72 K N 0.327 120.746 120.400 0.031 0.000 2.097 72 K HA -0.156 4.156 4.320 -0.013 0.000 0.205 72 K C 1.593 178.207 176.600 0.024 0.000 1.050 72 K CA 1.576 57.877 56.287 0.024 0.000 0.938 72 K CB 0.112 32.620 32.500 0.015 0.000 0.718 72 K HN 0.089 nan 8.250 nan 0.000 0.442 73 D N 0.557 120.978 120.400 0.035 0.000 2.178 73 D HA -0.110 4.522 4.640 -0.013 0.000 0.202 73 D C 1.633 177.973 176.300 0.066 0.000 0.974 73 D CA 1.103 55.124 54.000 0.035 0.000 0.841 73 D CB 0.191 41.033 40.800 0.071 0.000 0.953 73 D HN 0.242 nan 8.370 nan 0.000 0.478 74 K N 0.312 120.768 120.400 0.092 0.000 2.062 74 K HA -0.028 4.284 4.320 -0.013 0.000 0.205 74 K C 2.211 178.892 176.600 0.136 0.000 1.051 74 K CA 0.323 56.687 56.287 0.129 0.000 0.941 74 K CB 0.089 32.640 32.500 0.085 0.000 0.719 74 K HN -0.079 nan 8.250 nan 0.000 0.440 75 V N 1.007 120.981 119.914 0.100 0.000 2.343 75 V HA -0.338 3.774 4.120 -0.013 0.000 0.247 75 V C 2.364 178.535 176.094 0.128 0.000 1.051 75 V CA 1.567 63.943 62.300 0.127 0.000 1.036 75 V CB -0.432 31.439 31.823 0.080 0.000 0.654 75 V HN 0.457 nan 8.190 nan 0.000 0.451 76 C N 0.066 119.402 119.300 0.061 0.000 2.413 76 C HA -0.138 4.314 4.460 -0.013 0.000 0.276 76 C C 3.109 178.117 174.990 0.030 0.000 1.236 76 C CA 0.950 59.975 59.018 0.011 0.000 1.735 76 C CB -1.297 26.410 27.740 -0.055 0.000 2.031 76 C HN 0.644 nan 8.230 nan 0.000 0.474 77 A N -0.322 122.535 122.820 0.061 0.000 1.940 77 A HA -0.261 4.051 4.320 -0.013 0.000 0.219 77 A C 1.862 179.608 177.584 0.269 0.000 1.176 77 A CA 2.383 54.489 52.037 0.116 0.000 0.631 77 A CB -0.970 18.118 19.000 0.146 0.000 0.814 77 A HN 0.819 nan 8.150 nan 0.000 0.446 78 H N 0.079 119.237 119.070 0.146 0.000 2.357 78 H HA -0.043 4.512 4.556 -0.003 0.000 0.301 78 H C 1.809 177.194 175.328 0.096 0.000 1.082 78 H CA 1.974 58.098 56.048 0.126 0.000 1.342 78 H CB -0.227 29.587 29.762 0.087 0.000 1.389 78 H HN 0.615 nan 8.280 nan 0.000 0.511 79 E N 0.173 120.291 120.200 -0.137 0.000 2.077 79 E HA -0.142 4.200 4.350 -0.013 0.000 0.193 79 E C 2.420 178.977 176.600 -0.072 0.000 0.989 79 E CA 0.874 57.171 56.400 -0.172 0.000 0.800 79 E CB -0.179 29.481 29.700 -0.067 0.000 0.746 79 E HN 0.612 nan 8.360 nan 0.000 0.452 80 A N 1.108 123.948 122.820 0.033 0.000 1.877 80 A HA -0.200 4.112 4.320 -0.013 0.000 0.216 80 A C 2.359 180.023 177.584 0.133 0.000 1.186 80 A CA 1.780 53.890 52.037 0.122 0.000 0.620 80 A CB -0.530 18.599 19.000 0.215 0.000 0.822 80 A HN 0.132 nan 8.150 nan 0.000 0.443 81 S N -0.321 115.467 115.700 0.146 0.000 2.402 81 S HA -0.023 4.439 4.470 -0.013 0.000 0.229 81 S C 1.785 176.361 174.600 -0.041 0.000 1.021 81 S CA 1.176 59.386 58.200 0.018 0.000 0.974 81 S CB -0.362 62.877 63.200 0.065 0.000 0.800 81 S HN 0.490 nan 8.310 nan 0.000 0.484 82 L N 0.856 122.030 121.223 -0.082 0.000 2.072 82 L HA -0.031 4.301 4.340 -0.013 0.000 0.205 82 L C 2.750 179.581 176.870 -0.065 0.000 1.079 82 L CA 1.108 55.890 54.840 -0.096 0.000 0.752 82 L CB -1.124 40.825 42.059 -0.183 0.000 0.906 82 L HN 0.414 nan 8.230 nan 0.000 0.436 83 G N 0.377 109.146 108.800 -0.053 0.000 2.459 83 G HA2 -0.251 3.701 3.960 -0.013 0.000 0.217 83 G HA3 -0.251 3.701 3.960 -0.013 0.000 0.217 83 G C 1.594 176.476 174.900 -0.030 0.000 1.183 83 G CA 0.680 45.760 45.100 -0.033 0.000 0.776 83 G HN 0.227 nan 8.290 nan 0.000 0.552 84 L N -0.543 120.662 121.223 -0.030 0.000 2.042 84 L HA -0.088 4.244 4.340 -0.013 0.000 0.210 84 L C 3.001 179.835 176.870 -0.060 0.000 1.076 84 L CA 1.291 56.101 54.840 -0.049 0.000 0.749 84 L CB -0.357 41.648 42.059 -0.090 0.000 0.893 84 L HN 0.248 nan 8.230 nan 0.000 0.432 85 M N -0.531 119.033 119.600 -0.060 0.000 2.117 85 M HA -0.213 4.259 4.480 -0.013 0.000 0.262 85 M C 2.233 178.503 176.300 -0.050 0.000 1.065 85 M CA 1.793 57.060 55.300 -0.055 0.000 1.114 85 M CB -0.066 32.508 32.600 -0.044 0.000 1.361 85 M HN 0.156 nan 8.290 nan 0.000 0.408 86 L N -0.749 120.448 121.223 -0.044 0.000 2.093 86 L HA -0.145 4.187 4.340 -0.013 0.000 0.208 86 L C 2.621 179.468 176.870 -0.040 0.000 1.085 86 L CA 1.183 56.000 54.840 -0.039 0.000 0.755 86 L CB -0.805 41.234 42.059 -0.034 0.000 0.904 86 L HN 0.305 nan 8.230 nan 0.000 0.435 87 A N -0.554 122.243 122.820 -0.039 0.000 1.933 87 A HA -0.258 4.054 4.320 -0.013 0.000 0.218 87 A C 2.242 179.798 177.584 -0.045 0.000 1.175 87 A CA 1.624 53.640 52.037 -0.036 0.000 0.628 87 A CB -0.420 18.562 19.000 -0.029 0.000 0.814 87 A HN 0.502 nan 8.150 nan 0.000 0.444 88 Q N -0.535 119.230 119.800 -0.059 0.000 2.119 88 Q HA -0.005 4.327 4.340 -0.013 0.000 0.201 88 Q C 1.967 177.912 176.000 -0.090 0.000 0.972 88 Q CA 1.229 56.982 55.803 -0.084 0.000 0.847 88 Q CB -0.262 28.410 28.738 -0.109 0.000 0.903 88 Q HN 0.687 nan 8.270 nan 0.000 0.433 89 L N -0.366 120.814 121.223 -0.073 0.000 2.156 89 L HA -0.081 4.251 4.340 -0.013 0.000 0.208 89 L C 2.198 179.037 176.870 -0.051 0.000 1.095 89 L CA 0.783 55.584 54.840 -0.065 0.000 0.770 89 L CB -0.215 41.813 42.059 -0.052 0.000 0.914 89 L HN 0.295 nan 8.230 nan 0.000 0.439 90 M N -0.810 118.764 119.600 -0.043 0.000 2.419 90 M HA 0.000 4.472 4.480 -0.013 0.000 0.264 90 M C 0.581 176.860 176.300 -0.034 0.000 1.082 90 M CA 0.772 56.051 55.300 -0.034 0.000 1.119 90 M CB -0.116 32.467 32.600 -0.028 0.000 1.398 90 M HN 0.241 nan 8.290 nan 0.000 0.453 91 T N -2.495 112.034 114.554 -0.041 0.000 2.864 91 T HA 0.307 4.649 4.350 -0.013 0.000 0.299 91 T C -0.368 174.300 174.700 -0.055 0.000 1.011 91 T CA -0.780 61.296 62.100 -0.039 0.000 0.975 91 T CB 0.421 69.270 68.868 -0.033 0.000 0.962 91 T HN 0.142 nan 8.240 nan 0.000 0.448 92 N N 3.063 121.731 118.700 -0.053 0.000 3.058 92 N HA 0.057 4.789 4.740 -0.013 0.000 0.317 92 N C -0.403 175.058 175.510 -0.081 0.000 1.266 92 N CA 0.116 53.123 53.050 -0.072 0.000 1.145 92 N CB 0.040 38.495 38.487 -0.054 0.000 1.426 92 N HN 0.477 nan 8.380 nan 0.000 0.561 93 K N 0.180 120.525 120.400 -0.092 0.000 2.422 93 K HA 0.298 4.610 4.320 -0.013 0.000 0.251 93 K C -0.793 175.749 176.600 -0.098 0.000 0.933 93 K CA -0.806 55.443 56.287 -0.063 0.000 0.798 93 K CB 1.854 34.340 32.500 -0.023 0.000 1.238 93 K HN 0.184 nan 8.250 nan 0.000 0.428 94 H N 1.843 120.891 119.070 -0.036 0.000 2.732 94 H HA 0.199 4.749 4.556 -0.010 0.000 0.351 94 H C -0.302 174.998 175.328 -0.046 0.000 1.090 94 H CA 0.549 56.573 56.048 -0.040 0.000 1.431 94 H CB 0.757 30.497 29.762 -0.036 0.000 1.447 94 H HN 0.344 nan 8.280 nan 0.000 0.582 95 I N 4.215 124.823 120.570 0.063 0.000 2.447 95 I HA 0.091 4.253 4.170 -0.013 0.000 0.287 95 I C -0.249 175.852 176.117 -0.026 0.000 1.023 95 I CA -0.497 60.804 61.300 0.003 0.000 1.083 95 I CB 1.667 39.645 38.000 -0.036 0.000 1.245 95 I HN 0.287 nan 8.210 nan 0.000 0.434 96 I N 5.941 126.473 120.570 -0.063 0.000 2.312 96 I HA 0.194 4.356 4.170 -0.013 0.000 0.291 96 I C 0.473 176.433 176.117 -0.260 0.000 1.031 96 I CA -0.159 61.048 61.300 -0.155 0.000 1.293 96 I CB 0.973 38.887 38.000 -0.143 0.000 1.403 96 I HN 0.667 nan 8.210 nan 0.000 0.484 97 E N 6.282 126.274 120.200 -0.347 0.000 2.223 97 E HA 0.296 4.638 4.350 -0.013 0.000 0.282 97 E C -1.095 175.232 176.600 -0.454 0.000 1.046 97 E CA -0.341 55.779 56.400 -0.466 0.000 0.857 97 E CB 1.008 30.333 29.700 -0.625 0.000 1.055 97 E HN 0.385 nan 8.360 nan 0.000 0.409 98 V N 7.410 127.187 119.914 -0.229 0.000 2.235 98 V HA 0.275 4.387 4.120 -0.013 0.000 0.266 98 V C -0.532 175.738 176.094 0.294 0.000 1.055 98 V CA -0.444 61.849 62.300 -0.012 0.000 0.844 98 V CB -0.385 31.466 31.823 0.046 0.000 1.097 98 V HN 0.620 nan 8.190 nan 0.000 0.453 99 F N 2.283 122.215 119.950 -0.029 0.000 2.404 99 F HA 0.562 5.078 4.527 -0.018 0.000 0.354 99 F C 0.060 175.812 175.800 -0.079 0.000 1.122 99 F CA -1.102 56.842 58.000 -0.094 0.000 1.080 99 F CB 2.190 41.099 39.000 -0.153 0.000 1.131 99 F HN 0.139 nan 8.300 nan 0.000 0.471 100 V N 3.716 123.664 119.914 0.057 0.000 2.325 100 V HA 0.177 4.289 4.120 -0.013 0.000 0.280 100 V C -0.490 175.604 176.094 0.000 0.000 1.016 100 V CA -0.913 61.433 62.300 0.076 0.000 0.818 100 V CB 0.503 32.380 31.823 0.090 0.000 1.019 100 V HN 0.619 nan 8.190 nan 0.000 0.434 101 H N 2.438 121.570 119.070 0.104 0.000 2.764 101 H HA 0.185 4.731 4.556 -0.016 0.000 0.341 101 H C 1.329 176.697 175.328 0.066 0.000 1.072 101 H CA -0.208 55.886 56.048 0.076 0.000 1.444 101 H CB 0.883 30.694 29.762 0.082 0.000 1.458 101 H HN 0.600 nan 8.280 nan 0.000 0.572 102 E N 2.144 122.439 120.200 0.159 0.000 2.273 102 E HA -0.231 4.111 4.350 -0.013 0.000 0.198 102 E C 0.716 177.381 176.600 0.109 0.000 1.002 102 E CA 1.217 57.681 56.400 0.106 0.000 0.828 102 E CB -0.005 29.739 29.700 0.074 0.000 0.747 102 E HN 0.675 nan 8.360 nan 0.000 0.491 103 D N 1.264 121.744 120.400 0.134 0.000 2.190 103 D HA -0.157 4.475 4.640 -0.013 0.000 0.200 103 D C 1.476 177.825 176.300 0.081 0.000 0.992 103 D CA 1.078 55.132 54.000 0.090 0.000 0.854 103 D CB -0.086 40.749 40.800 0.059 0.000 0.936 103 D HN 0.360 nan 8.370 nan 0.000 0.462 104 E N -0.642 119.627 120.200 0.116 0.000 2.442 104 E HA 0.224 4.566 4.350 -0.013 0.000 0.195 104 E C 0.340 177.000 176.600 0.100 0.000 1.030 104 E CA 0.111 56.577 56.400 0.110 0.000 0.869 104 E CB 0.503 30.295 29.700 0.152 0.000 0.857 104 E HN 0.147 nan 8.360 nan 0.000 0.505 105 A N 1.462 124.339 122.820 0.095 0.000 2.384 105 A HA 0.468 4.780 4.320 -0.013 0.000 0.312 105 A C -0.716 176.902 177.584 0.057 0.000 1.113 105 A CA -0.947 51.140 52.037 0.083 0.000 0.779 105 A CB 1.136 20.198 19.000 0.103 0.000 1.307 105 A HN -0.111 nan 8.150 nan 0.000 0.436 106 K N 1.169 121.593 120.400 0.041 0.000 2.098 106 K HA 0.518 4.830 4.320 -0.013 0.000 0.258 106 K C -0.507 176.108 176.600 0.026 0.000 0.973 106 K CA 0.118 56.420 56.287 0.026 0.000 0.898 106 K CB 0.591 33.099 32.500 0.013 0.000 1.057 106 K HN 0.976 nan 8.250 nan 0.000 0.447 107 D N -0.201 120.211 120.400 0.020 0.000 10.554 107 D HA -0.235 4.397 4.640 -0.013 0.000 0.344 107 D C -0.476 175.842 176.300 0.030 0.000 2.889 107 D CA 0.993 55.004 54.000 0.019 0.000 2.420 107 D CB -0.458 40.347 40.800 0.009 0.000 1.047 107 D HN 0.640 nan 8.370 nan 0.000 0.914 108 D N -0.411 120.003 120.400 0.025 0.000 2.183 108 D HA -0.081 4.551 4.640 -0.013 0.000 0.203 108 D C 1.790 178.119 176.300 0.047 0.000 0.969 108 D CA 1.462 55.481 54.000 0.031 0.000 0.842 108 D CB -0.083 40.727 40.800 0.016 0.000 0.957 108 D HN 0.473 nan 8.370 nan 0.000 0.484 109 K N 0.581 121.004 120.400 0.039 0.000 2.001 109 K HA -0.226 4.086 4.320 -0.013 0.000 0.214 109 K C 2.003 178.655 176.600 0.087 0.000 1.050 109 K CA 1.507 57.823 56.287 0.048 0.000 0.934 109 K CB -0.045 32.464 32.500 0.014 0.000 0.718 109 K HN 0.086 nan 8.250 nan 0.000 0.443 110 E N 0.594 120.833 120.200 0.065 0.000 2.110 110 E HA -0.179 4.163 4.350 -0.013 0.000 0.193 110 E C 2.148 178.866 176.600 0.198 0.000 0.988 110 E CA 0.691 57.154 56.400 0.106 0.000 0.804 110 E CB -0.020 29.705 29.700 0.042 0.000 0.745 110 E HN 0.289 nan 8.360 nan 0.000 0.458 111 L N 1.149 122.451 121.223 0.132 0.000 1.989 111 L HA -0.250 4.082 4.340 -0.013 0.000 0.211 111 L C 2.425 179.372 176.870 0.128 0.000 1.071 111 L CA 1.982 56.894 54.840 0.121 0.000 0.749 111 L CB -0.376 41.725 42.059 0.071 0.000 0.890 111 L HN 0.266 nan 8.230 nan 0.000 0.431 112 D N -0.956 119.516 120.400 0.121 0.000 2.104 112 D HA -0.310 4.322 4.640 -0.013 0.000 0.194 112 D C 1.961 178.346 176.300 0.142 0.000 0.994 112 D CA 1.887 55.950 54.000 0.106 0.000 0.830 112 D CB -0.308 40.549 40.800 0.094 0.000 0.959 112 D HN 0.576 nan 8.370 nan 0.000 0.452 113 W N 1.475 122.783 121.300 0.013 0.000 2.355 113 W HA -0.115 4.537 4.660 -0.013 0.000 0.309 113 W C 2.288 178.820 176.519 0.021 0.000 1.206 113 W CA 0.802 58.156 57.345 0.014 0.000 1.284 113 W CB -0.492 28.975 29.460 0.012 0.000 1.145 113 W HN -0.042 nan 8.180 nan 0.000 0.502 114 L N 0.886 122.295 121.223 0.310 0.000 2.083 114 L HA -0.134 4.198 4.340 -0.013 0.000 0.209 114 L C 2.284 179.133 176.870 -0.035 0.000 1.083 114 L CA 2.124 57.038 54.840 0.123 0.000 0.752 114 L CB -1.379 40.841 42.059 0.268 0.000 0.899 114 L HN 0.182 nan 8.230 nan 0.000 0.433 115 A N -0.058 122.767 122.820 0.009 0.000 1.877 115 A HA -0.261 4.051 4.320 -0.013 0.000 0.216 115 A C 2.331 179.876 177.584 -0.065 0.000 1.186 115 A CA 1.811 53.847 52.037 -0.002 0.000 0.620 115 A CB -0.423 18.588 19.000 0.019 0.000 0.822 115 A HN 0.362 nan 8.150 nan 0.000 0.443 116 K N -0.838 119.487 120.400 -0.125 0.000 2.032 116 K HA -0.218 4.094 4.320 -0.013 0.000 0.209 116 K C 2.387 178.832 176.600 -0.258 0.000 1.048 116 K CA 1.876 58.057 56.287 -0.177 0.000 0.927 116 K CB -0.145 32.230 32.500 -0.208 0.000 0.712 116 K HN 0.418 nan 8.250 nan 0.000 0.441 117 R N 0.981 121.211 120.500 -0.449 0.000 2.081 117 R HA -0.103 4.229 4.340 -0.013 0.000 0.235 117 R C 2.082 178.231 176.300 -0.251 0.000 1.131 117 R CA 1.632 57.446 56.100 -0.477 0.000 0.960 117 R CB -0.278 29.499 30.300 -0.871 0.000 0.856 117 R HN -0.009 nan 8.270 nan 0.000 0.436 118 R N -0.102 120.296 120.500 -0.171 0.000 2.073 118 R HA 0.003 4.335 4.340 -0.013 0.000 0.234 118 R C 2.204 178.514 176.300 0.016 0.000 1.134 118 R CA 1.740 57.801 56.100 -0.066 0.000 0.952 118 R CB -0.582 29.741 30.300 0.038 0.000 0.850 118 R HN 0.390 nan 8.270 nan 0.000 0.433 119 A N 0.352 123.182 122.820 0.017 0.000 1.917 119 A HA -0.252 4.060 4.320 -0.013 0.000 0.219 119 A C 2.002 179.593 177.584 0.011 0.000 1.182 119 A CA 1.860 53.921 52.037 0.039 0.000 0.633 119 A CB -0.521 18.481 19.000 0.003 0.000 0.819 119 A HN 0.485 nan 8.150 nan 0.000 0.448 120 E N -0.674 119.494 120.200 -0.053 0.000 2.028 120 E HA -0.164 4.178 4.350 -0.013 0.000 0.191 120 E C 2.093 178.656 176.600 -0.062 0.000 0.988 120 E CA 1.166 57.524 56.400 -0.071 0.000 0.799 120 E CB -0.112 29.521 29.700 -0.111 0.000 0.755 120 E HN 0.715 nan 8.360 nan 0.000 0.447 121 E N -0.385 119.763 120.200 -0.087 0.000 2.153 121 E HA -0.184 4.158 4.350 -0.013 0.000 0.194 121 E C 2.081 178.640 176.600 -0.069 0.000 0.988 121 E CA 0.700 57.046 56.400 -0.091 0.000 0.811 121 E CB -0.020 29.599 29.700 -0.136 0.000 0.746 121 E HN 0.344 nan 8.360 nan 0.000 0.466 122 H N 0.064 119.128 119.070 -0.010 0.000 2.395 122 H HA 0.046 4.596 4.556 -0.011 0.000 0.299 122 H C 2.117 177.432 175.328 -0.022 0.000 1.070 122 H CA 1.225 57.271 56.048 -0.004 0.000 1.356 122 H CB -0.175 29.585 29.762 -0.003 0.000 1.401 122 H HN 0.171 nan 8.280 nan 0.000 0.524 123 A N 0.894 123.768 122.820 0.089 0.000 1.940 123 A HA -0.210 4.102 4.320 -0.013 0.000 0.219 123 A C 2.367 179.931 177.584 -0.032 0.000 1.176 123 A CA 1.837 53.887 52.037 0.021 0.000 0.631 123 A CB -0.446 18.549 19.000 -0.008 0.000 0.814 123 A HN 0.481 nan 8.150 nan 0.000 0.446 124 E N -0.201 119.943 120.200 -0.094 0.000 2.051 124 E HA -0.208 4.134 4.350 -0.013 0.000 0.192 124 E C 1.911 178.272 176.600 -0.399 0.000 0.991 124 E CA 1.380 57.610 56.400 -0.283 0.000 0.799 124 E CB -0.216 29.354 29.700 -0.217 0.000 0.748 124 E HN 0.792 nan 8.360 nan 0.000 0.449 125 N N -0.569 118.097 118.700 -0.056 0.000 2.104 125 N HA -0.169 4.563 4.740 -0.013 0.000 0.190 125 N C 1.839 177.382 175.510 0.055 0.000 1.024 125 N CA 1.050 54.173 53.050 0.123 0.000 0.853 125 N CB 0.128 38.731 38.487 0.194 0.000 1.008 125 N HN -0.013 nan 8.380 nan 0.000 0.424 126 V N 0.615 120.544 119.914 0.025 0.000 2.295 126 V HA -0.263 3.849 4.120 -0.013 0.000 0.246 126 V C 1.905 178.020 176.094 0.034 0.000 1.049 126 V CA 1.618 63.926 62.300 0.014 0.000 1.024 126 V CB -0.708 31.131 31.823 0.027 0.000 0.648 126 V HN 0.396 nan 8.190 nan 0.000 0.447 127 Y N 0.183 120.430 120.300 -0.090 0.000 2.165 127 Y HA -0.304 4.238 4.550 -0.014 0.000 0.286 127 Y C 2.363 178.323 175.900 0.101 0.000 1.155 127 Y CA 1.736 59.833 58.100 -0.004 0.000 1.164 127 Y CB -0.577 37.784 38.460 -0.164 0.000 0.978 127 Y HN 0.326 nan 8.280 nan 0.000 0.513 128 Y N -0.044 120.203 120.300 -0.089 0.000 2.145 128 Y HA -0.217 4.325 4.550 -0.014 0.000 0.286 128 Y C 2.552 178.363 175.900 -0.148 0.000 1.145 128 Y CA 1.339 59.341 58.100 -0.164 0.000 1.148 128 Y CB -1.282 37.205 38.460 0.045 0.000 0.981 128 Y HN 0.132 nan 8.280 nan 0.000 0.507 129 L N -1.128 120.119 121.223 0.040 0.000 2.043 129 L HA -0.272 4.060 4.340 -0.013 0.000 0.212 129 L C 2.238 179.014 176.870 -0.156 0.000 1.075 129 L CA 0.955 55.751 54.840 -0.075 0.000 0.752 129 L CB -0.658 41.311 42.059 -0.150 0.000 0.891 129 L HN 0.206 nan 8.230 nan 0.000 0.432 130 L N -2.025 119.052 121.223 -0.243 0.000 2.156 130 L HA -0.091 4.241 4.340 -0.013 0.000 0.208 130 L C 1.776 178.180 176.870 -0.777 0.000 1.095 130 L CA 1.926 56.441 54.840 -0.542 0.000 0.770 130 L CB -0.468 41.180 42.059 -0.686 0.000 0.914 130 L HN 0.135 nan 8.230 nan 0.000 0.439 131 F N -2.168 117.644 119.950 -0.231 0.000 2.658 131 F HA 0.215 4.735 4.527 -0.012 0.000 0.293 131 F C 1.069 176.762 175.800 -0.177 0.000 0.986 131 F CA -0.201 57.658 58.000 -0.235 0.000 1.182 131 F CB 0.449 39.225 39.000 -0.373 0.000 0.965 131 F HN -0.334 nan 8.300 nan 0.000 0.659 132 K N 1.598 121.989 120.400 -0.016 0.000 3.163 132 K HA 0.289 4.601 4.320 -0.013 0.000 0.186 132 K C -2.325 174.306 176.600 0.050 0.000 1.111 132 K CA -1.236 55.071 56.287 0.033 0.000 0.918 132 K CB 0.477 33.004 32.500 0.046 0.000 1.059 132 K HN 0.013 nan 8.250 nan 0.000 0.558 133 P HA -0.183 nan 4.420 nan 0.000 0.225 133 P C 0.931 178.235 177.300 0.008 0.000 1.148 133 P CA 1.136 64.245 63.100 0.014 0.000 0.779 133 P CB 0.375 32.067 31.700 -0.013 0.000 0.780 134 E N -0.521 119.687 120.200 0.013 0.000 2.435 134 E HA -0.180 4.162 4.350 -0.013 0.000 0.195 134 E C 1.785 178.376 176.600 -0.016 0.000 1.029 134 E CA 0.411 56.809 56.400 -0.004 0.000 0.865 134 E CB -1.121 28.582 29.700 0.006 0.000 0.833 134 E HN 0.297 nan 8.360 nan 0.000 0.510 135 Y N 1.741 121.961 120.300 -0.134 0.000 2.263 135 Y HA 0.037 4.579 4.550 -0.014 0.000 0.292 135 Y C 2.068 177.842 175.900 -0.210 0.000 1.130 135 Y CA 1.087 59.059 58.100 -0.213 0.000 1.179 135 Y CB -0.119 38.103 38.460 -0.396 0.000 0.998 135 Y HN -0.076 nan 8.280 nan 0.000 0.532 136 L N -0.758 120.362 121.223 -0.172 0.000 2.093 136 L HA -0.205 4.127 4.340 -0.013 0.000 0.208 136 L C 2.356 179.107 176.870 -0.198 0.000 1.085 136 L CA 1.750 56.477 54.840 -0.188 0.000 0.755 136 L CB -0.946 41.099 42.059 -0.023 0.000 0.904 136 L HN 0.150 nan 8.230 nan 0.000 0.435 137 T N -0.859 113.611 114.554 -0.139 0.000 2.788 137 T HA -0.215 4.127 4.350 -0.013 0.000 0.268 137 T C 2.054 176.666 174.700 -0.146 0.000 1.044 137 T CA 1.170 63.204 62.100 -0.111 0.000 1.139 137 T CB -0.187 68.641 68.868 -0.067 0.000 0.867 137 T HN 0.232 nan 8.240 nan 0.000 0.454 138 R N 0.253 120.630 120.500 -0.205 0.000 2.127 138 R HA -0.017 4.315 4.340 -0.013 0.000 0.238 138 R C 1.411 177.555 176.300 -0.261 0.000 1.134 138 R CA 1.117 57.085 56.100 -0.221 0.000 0.975 138 R CB -0.073 30.076 30.300 -0.252 0.000 0.865 138 R HN 0.259 nan 8.270 nan 0.000 0.447 139 M N -0.038 119.343 119.600 -0.365 0.000 2.431 139 M HA 0.227 4.699 4.480 -0.013 0.000 0.237 139 M C 0.100 176.298 176.300 -0.169 0.000 1.130 139 M CA -0.333 54.784 55.300 -0.305 0.000 1.002 139 M CB 0.106 32.436 32.600 -0.451 0.000 1.524 139 M HN -0.016 nan 8.290 nan 0.000 0.482 140 A N 0.450 123.189 122.820 -0.135 0.000 2.492 140 A HA 0.478 4.790 4.320 -0.013 0.000 0.254 140 A C 1.423 178.971 177.584 -0.059 0.000 1.091 140 A CA 0.710 52.700 52.037 -0.079 0.000 0.768 140 A CB -0.531 18.430 19.000 -0.064 0.000 1.028 140 A HN 0.887 nan 8.150 nan 0.000 0.498 141 G N 1.486 110.262 108.800 -0.040 0.000 2.176 141 G HA2 -0.254 3.698 3.960 -0.013 0.000 0.252 141 G HA3 -0.254 3.698 3.960 -0.013 0.000 0.252 141 G C 0.571 175.453 174.900 -0.030 0.000 1.024 141 G CA 1.103 46.186 45.100 -0.028 0.000 0.755 141 G HN 1.591 nan 8.290 nan 0.000 0.507 142 K N -2.894 117.484 120.400 -0.037 0.000 10.645 142 K HA -0.172 4.140 4.320 -0.013 0.000 0.521 142 K C 1.593 178.159 176.600 -0.057 0.000 0.402 142 K CA 2.488 58.753 56.287 -0.036 0.000 1.938 142 K CB -1.448 31.042 32.500 -0.018 0.000 0.754 142 K HN 1.697 nan 8.250 nan 0.000 1.186 143 G N 0.000 108.771 108.800 -0.048 0.000 5.446 143 G HA2 0.000 3.952 3.960 -0.013 0.000 0.244 143 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 143 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 143 G HN 0.000 nan 8.290 nan 0.000 0.925